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 2izz_1_B DATA FIRST_RESID -5 DATA SEQUENCE NLYFQSMSVG FIGAGQLAFA LAKGFTAAGV LAAHKIMASS PDMDLATVSA DATA SEQUENCE LRKMGVKLTP HNKETVQHSD VLFLAVKPHI IPFILDEIGA DIEDRHIVVS DATA SEQUENCE CAAGVTISSI EKKLSAFRPA PRVIRCMTNT PVVVREGATV YATGTHAQVE DATA SEQUENCE DGRLMEQLLS SVGFCTEVEE DLIDAVTGLS GSGPAYAFTA LDALADGGVK DATA SEQUENCE MGLPRRLAVR LGAQALLGAA KMLLHSEQHP GQLKDNVSSP GGATIHALHV DATA SEQUENCE LESGGFRSLL INAVEASCIR TRELQSMAD 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.482 175.510 -0.047 0.000 1.280 -5 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 -5 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 -4 L N 1.509 122.693 121.223 -0.065 0.000 2.334 -4 L HA 0.579 4.919 4.340 -0.000 0.000 0.277 -4 L C -1.171 175.610 176.870 -0.149 0.000 1.075 -4 L CA -0.254 54.483 54.840 -0.173 0.000 0.804 -4 L CB 0.422 42.359 42.059 -0.203 0.000 1.174 -4 L HN 0.175 nan 8.230 nan 0.000 0.438 -3 Y N 4.165 124.169 120.300 -0.494 0.000 2.376 -3 Y HA 0.367 4.917 4.550 -0.000 0.000 0.321 -3 Y C -1.653 173.957 175.900 -0.484 0.000 1.189 -3 Y CA -1.170 56.685 58.100 -0.407 0.000 1.069 -3 Y CB 0.948 39.303 38.460 -0.175 0.000 1.292 -3 Y HN 0.476 nan 8.280 nan 0.000 0.430 -2 F N 5.257 124.832 119.950 -0.624 0.000 2.499 -2 F HA 0.365 4.892 4.527 -0.000 0.000 0.353 -2 F C 1.334 176.700 175.800 -0.722 0.000 1.196 -2 F CA 0.491 58.179 58.000 -0.520 0.000 1.244 -2 F CB 0.693 39.470 39.000 -0.372 0.000 1.577 -2 F HN 0.821 nan 8.300 nan 0.000 0.614 -1 Q N 1.073 120.587 119.800 -0.476 0.000 2.297 -1 Q HA -0.031 4.309 4.340 -0.000 0.000 0.204 -1 Q C 1.886 177.831 176.000 -0.092 0.000 0.962 -1 Q CA 1.536 57.193 55.803 -0.244 0.000 0.879 -1 Q CB -0.710 28.111 28.738 0.139 0.000 0.947 -1 Q HN 0.726 nan 8.270 nan 0.000 0.462 0 S N -1.042 114.611 115.700 -0.079 0.000 2.557 0 S HA 0.574 5.044 4.470 -0.000 0.000 0.223 0 S C 0.762 175.306 174.600 -0.093 0.000 0.969 0 S CA -0.105 58.058 58.200 -0.061 0.000 0.927 0 S CB 0.019 63.194 63.200 -0.042 0.000 0.806 0 S HN 0.571 nan 8.310 nan 0.000 0.489 1 M N 2.543 122.075 119.600 -0.113 0.000 2.113 1 M HA 0.426 4.906 4.480 -0.000 0.000 0.352 1 M C -1.229 174.971 176.300 -0.166 0.000 1.170 1 M CA -0.238 54.971 55.300 -0.153 0.000 1.053 1 M CB 1.149 33.636 32.600 -0.189 0.000 1.601 1 M HN 0.041 nan 8.290 nan 0.000 0.459 2 S N 3.725 119.309 115.700 -0.193 0.000 2.442 2 S HA 0.579 5.049 4.470 -0.000 0.000 0.297 2 S C -0.687 173.831 174.600 -0.136 0.000 1.131 2 S CA -0.748 57.318 58.200 -0.224 0.000 1.092 2 S CB 1.521 64.423 63.200 -0.496 0.000 0.998 2 S HN 0.584 nan 8.310 nan 0.000 0.478 3 V N 2.635 122.565 119.914 0.027 0.000 2.513 3 V HA 0.810 4.930 4.120 -0.000 0.000 0.299 3 V C 0.610 176.815 176.094 0.185 0.000 1.035 3 V CA -0.476 61.854 62.300 0.050 0.000 0.889 3 V CB 1.758 33.606 31.823 0.042 0.000 0.988 3 V HN 0.949 nan 8.190 nan 0.000 0.440 4 G N 2.755 111.592 108.800 0.062 0.000 2.524 4 G HA2 0.736 4.696 3.960 -0.000 0.000 0.310 4 G HA3 0.736 4.696 3.960 -0.000 0.000 0.310 4 G C -1.573 173.253 174.900 -0.123 0.000 1.279 4 G CA -0.448 44.704 45.100 0.086 0.000 0.974 4 G HN 0.396 nan 8.290 nan 0.000 0.484 5 F N 0.868 120.915 119.950 0.161 0.000 2.449 5 F HA 0.456 4.983 4.527 -0.000 0.000 0.342 5 F C 0.460 176.310 175.800 0.082 0.000 1.127 5 F CA -0.664 57.423 58.000 0.144 0.000 0.975 5 F CB 2.152 41.200 39.000 0.082 0.000 1.146 5 F HN 0.126 nan 8.300 nan 0.000 0.444 6 I N 3.639 124.339 120.570 0.217 0.000 2.322 6 I HA 0.536 4.706 4.170 -0.000 0.000 0.292 6 I C 0.464 176.669 176.117 0.146 0.000 1.060 6 I CA 0.040 61.421 61.300 0.135 0.000 1.309 6 I CB 0.305 38.349 38.000 0.072 0.000 1.415 6 I HN 0.799 nan 8.210 nan 0.000 0.492 7 G N 4.661 113.525 108.800 0.106 0.000 2.911 7 G HA2 0.146 4.106 3.960 -0.000 0.000 0.686 7 G HA3 0.146 4.106 3.960 -0.000 0.000 0.686 7 G C -0.508 174.431 174.900 0.065 0.000 1.136 7 G CA -0.340 44.805 45.100 0.075 0.000 0.764 7 G HN 0.939 nan 8.290 nan 0.000 0.626 8 A N 1.288 124.114 122.820 0.011 0.000 2.795 8 A HA 0.833 5.153 4.320 -0.000 0.000 0.282 8 A C 1.093 178.654 177.584 -0.040 0.000 0.964 8 A CA 1.034 53.056 52.037 -0.024 0.000 1.045 8 A CB -0.040 18.951 19.000 -0.015 0.000 1.174 8 A HN 2.171 nan 8.150 nan 0.000 0.493 9 G N -1.304 107.473 108.800 -0.038 0.000 2.940 9 G HA2 0.374 4.334 3.960 -0.000 0.000 0.164 9 G HA3 0.374 4.334 3.960 -0.000 0.000 0.164 9 G C 0.608 175.492 174.900 -0.026 0.000 1.326 9 G CA 0.001 45.080 45.100 -0.035 0.000 1.020 9 G HN 0.104 nan 8.290 nan 0.000 0.586 10 Q N -0.967 118.822 119.800 -0.017 0.000 2.050 10 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 10 Q C 2.540 178.547 176.000 0.012 0.000 0.980 10 Q CA 0.963 56.772 55.803 0.010 0.000 0.840 10 Q CB -0.604 28.136 28.738 0.003 0.000 0.898 10 Q HN 0.347 nan 8.270 nan 0.000 0.424 11 L N 0.575 121.780 121.223 -0.029 0.000 2.072 11 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 11 L C 2.182 178.923 176.870 -0.216 0.000 1.079 11 L CA 1.870 56.666 54.840 -0.075 0.000 0.752 11 L CB -0.870 41.177 42.059 -0.020 0.000 0.906 11 L HN 0.133 nan 8.230 nan 0.000 0.436 12 A N -0.779 121.877 122.820 -0.273 0.000 1.883 12 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 12 A C 2.294 179.461 177.584 -0.696 0.000 1.186 12 A CA 2.039 53.633 52.037 -0.738 0.000 0.624 12 A CB -1.266 17.416 19.000 -0.531 0.000 0.822 12 A HN 0.537 nan 8.150 nan 0.000 0.444 13 F N 1.026 120.721 119.950 -0.426 0.000 2.095 13 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 13 F C 2.518 178.137 175.800 -0.301 0.000 1.104 13 F CA 1.360 59.172 58.000 -0.314 0.000 1.232 13 F CB -0.560 38.322 39.000 -0.197 0.000 0.987 13 F HN 0.256 nan 8.300 nan 0.000 0.475 14 A N 0.746 123.374 122.820 -0.320 0.000 1.858 14 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 14 A C 2.323 179.600 177.584 -0.511 0.000 1.190 14 A CA 1.963 53.782 52.037 -0.363 0.000 0.617 14 A CB -1.269 17.642 19.000 -0.149 0.000 0.827 14 A HN 0.504 nan 8.150 nan 0.000 0.443 15 L N -0.824 120.062 121.223 -0.562 0.000 2.017 15 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 15 L C 3.135 179.483 176.870 -0.870 0.000 1.073 15 L CA 1.112 55.465 54.840 -0.812 0.000 0.745 15 L CB -0.568 41.072 42.059 -0.698 0.000 0.894 15 L HN 0.445 nan 8.230 nan 0.000 0.432 16 A N 0.092 122.530 122.820 -0.637 0.000 1.908 16 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 16 A C 2.299 179.695 177.584 -0.313 0.000 1.181 16 A CA 2.170 54.012 52.037 -0.325 0.000 0.627 16 A CB -0.449 18.352 19.000 -0.331 0.000 0.818 16 A HN 0.246 nan 8.150 nan 0.000 0.445 17 K N -0.148 119.925 120.400 -0.544 0.000 2.057 17 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 17 K C 1.933 178.365 176.600 -0.281 0.000 1.049 17 K CA 1.804 57.806 56.287 -0.474 0.000 0.931 17 K CB -0.982 31.041 32.500 -0.794 0.000 0.714 17 K HN 0.314 nan 8.250 nan 0.000 0.440 18 G N -0.221 108.375 108.800 -0.339 0.000 2.433 18 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 18 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 18 G C 1.264 176.146 174.900 -0.030 0.000 1.186 18 G CA 0.831 45.802 45.100 -0.215 0.000 0.779 18 G HN 0.262 nan 8.290 nan 0.000 0.543 19 F N 2.053 121.982 119.950 -0.034 0.000 2.095 19 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 19 F C 3.210 179.036 175.800 0.042 0.000 1.104 19 F CA 1.532 59.549 58.000 0.027 0.000 1.232 19 F CB -1.340 37.685 39.000 0.042 0.000 0.987 19 F HN 0.290 nan 8.300 nan 0.000 0.475 20 T N -1.998 112.672 114.554 0.192 0.000 2.857 20 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 20 T C 2.160 176.912 174.700 0.086 0.000 1.048 20 T CA 0.965 63.139 62.100 0.124 0.000 1.139 20 T CB -0.863 68.047 68.868 0.070 0.000 0.874 20 T HN 0.168 nan 8.240 nan 0.000 0.455 21 A N 1.856 124.705 122.820 0.048 0.000 1.933 21 A HA 0.393 4.713 4.320 -0.000 0.000 0.218 21 A C 2.741 180.365 177.584 0.065 0.000 1.175 21 A CA 1.621 53.680 52.037 0.037 0.000 0.628 21 A CB -1.279 17.724 19.000 0.004 0.000 0.814 21 A HN 0.758 nan 8.150 nan 0.000 0.444 22 A N -1.771 121.110 122.820 0.102 0.000 2.121 22 A HA 0.333 4.653 4.320 -0.000 0.000 0.218 22 A C 2.056 179.711 177.584 0.118 0.000 1.154 22 A CA 1.486 53.595 52.037 0.119 0.000 0.679 22 A CB -1.002 18.103 19.000 0.175 0.000 0.795 22 A HN 1.912 nan 8.150 nan 0.000 0.458 23 G N -1.562 107.316 108.800 0.131 0.000 2.162 23 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 23 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 23 G C 1.122 176.157 174.900 0.224 0.000 0.976 23 G CA 1.006 46.187 45.100 0.135 0.000 0.655 23 G HN 1.596 nan 8.290 nan 0.000 0.533 24 V N -2.442 117.610 119.914 0.230 0.000 3.129 24 V HA 0.632 4.752 4.120 -0.000 0.000 0.259 24 V C 0.932 177.167 176.094 0.236 0.000 1.116 24 V CA 1.250 63.691 62.300 0.234 0.000 1.127 24 V CB -0.028 31.939 31.823 0.240 0.000 0.742 24 V HN 0.446 nan 8.190 nan 0.000 0.474 25 L N 0.866 122.229 121.223 0.233 0.000 2.455 25 L HA 0.815 5.155 4.340 -0.000 0.000 0.264 25 L C -0.061 176.920 176.870 0.185 0.000 0.968 25 L CA -0.533 54.394 54.840 0.145 0.000 0.827 25 L CB 1.894 44.003 42.059 0.084 0.000 1.317 25 L HN 0.118 nan 8.230 nan 0.000 0.407 26 A N 1.549 124.453 122.820 0.140 0.000 2.401 26 A HA 0.576 4.896 4.320 -0.000 0.000 0.259 26 A C 1.119 178.675 177.584 -0.047 0.000 1.103 26 A CA 0.414 52.466 52.037 0.024 0.000 0.789 26 A CB 1.061 19.977 19.000 -0.141 0.000 1.035 26 A HN 0.970 nan 8.150 nan 0.000 0.491 27 A N 1.499 124.343 122.820 0.040 0.000 1.978 27 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 27 A C 1.679 179.313 177.584 0.083 0.000 1.170 27 A CA 2.171 54.253 52.037 0.075 0.000 0.636 27 A CB -1.082 17.975 19.000 0.094 0.000 0.810 27 A HN 1.272 nan 8.150 nan 0.000 0.448 28 H N -1.687 117.451 119.070 0.114 0.000 2.546 28 H HA 0.156 4.712 4.556 -0.000 0.000 0.277 28 H C 1.214 176.634 175.328 0.153 0.000 1.004 28 H CA 1.266 57.379 56.048 0.109 0.000 1.231 28 H CB 0.062 29.880 29.762 0.093 0.000 1.382 28 H HN 0.200 nan 8.280 nan 0.000 0.580 29 K N 0.822 121.122 120.400 -0.165 0.000 2.444 29 K HA 0.211 4.531 4.320 -0.000 0.000 0.193 29 K C -0.099 176.641 176.600 0.234 0.000 1.024 29 K CA 0.078 56.393 56.287 0.047 0.000 1.077 29 K CB 0.505 32.944 32.500 -0.100 0.000 0.833 29 K HN 0.450 nan 8.250 nan 0.000 0.517 30 I N 1.041 121.719 120.570 0.181 0.000 2.404 30 I HA 0.346 4.516 4.170 -0.000 0.000 0.293 30 I C -0.291 175.856 176.117 0.051 0.000 0.992 30 I CA -0.706 60.723 61.300 0.216 0.000 1.149 30 I CB 1.640 39.789 38.000 0.249 0.000 1.315 30 I HN -0.132 nan 8.210 nan 0.000 0.446 31 M N 5.670 125.235 119.600 -0.059 0.000 2.395 31 M HA 0.804 5.284 4.480 -0.000 0.000 0.307 31 M C -1.564 174.786 176.300 0.084 0.000 1.091 31 M CA -0.346 54.854 55.300 -0.165 0.000 0.919 31 M CB 2.137 34.373 32.600 -0.607 0.000 1.662 31 M HN 0.717 nan 8.290 nan 0.000 0.440 32 A N 2.417 125.289 122.820 0.086 0.000 2.401 32 A HA 0.884 5.204 4.320 -0.000 0.000 0.310 32 A C -1.140 176.482 177.584 0.064 0.000 1.075 32 A CA -0.597 51.524 52.037 0.141 0.000 0.746 32 A CB 1.638 20.707 19.000 0.114 0.000 1.277 32 A HN 0.844 nan 8.150 nan 0.000 0.425 33 S N 0.310 116.053 115.700 0.071 0.000 2.526 33 S HA 0.864 5.334 4.470 -0.000 0.000 0.293 33 S C -0.468 174.140 174.600 0.013 0.000 1.092 33 S CA -0.330 57.885 58.200 0.026 0.000 0.980 33 S CB 1.535 64.752 63.200 0.028 0.000 1.048 33 S HN 1.888 nan 8.310 nan 0.000 0.483 34 S N 1.496 117.182 115.700 -0.023 0.000 2.537 34 S HA 0.605 5.075 4.470 -0.000 0.000 0.271 34 S C -2.496 172.068 174.600 -0.060 0.000 1.148 34 S CA -1.255 56.927 58.200 -0.031 0.000 0.868 34 S CB 1.632 64.817 63.200 -0.025 0.000 1.115 34 S HN 0.495 nan 8.310 nan 0.000 0.461 35 P HA 0.091 nan 4.420 nan 0.000 0.226 35 P C -0.188 177.075 177.300 -0.062 0.000 1.153 35 P CA 0.780 63.839 63.100 -0.069 0.000 0.777 35 P CB -0.178 31.488 31.700 -0.055 0.000 0.794 36 D N 0.013 120.383 120.400 -0.051 0.000 2.473 36 D HA 0.234 4.874 4.640 -0.000 0.000 0.226 36 D C 0.255 176.527 176.300 -0.046 0.000 1.089 36 D CA -0.506 53.466 54.000 -0.045 0.000 0.883 36 D CB 0.240 41.017 40.800 -0.039 0.000 1.029 36 D HN -0.239 nan 8.370 nan 0.000 0.517 37 M N 2.405 121.976 119.600 -0.049 0.000 2.571 37 M HA 0.197 4.677 4.480 -0.000 0.000 0.235 37 M C 0.542 176.818 176.300 -0.039 0.000 1.216 37 M CA 0.366 55.638 55.300 -0.045 0.000 0.979 37 M CB 0.253 32.824 32.600 -0.050 0.000 1.616 37 M HN 0.371 nan 8.290 nan 0.000 0.469 38 D N 0.100 120.476 120.400 -0.040 0.000 2.740 38 D HA 0.384 5.024 4.640 -0.000 0.000 0.301 38 D C -0.205 176.068 176.300 -0.046 0.000 1.408 38 D CA -0.217 53.760 54.000 -0.039 0.000 0.808 38 D CB -0.129 40.651 40.800 -0.034 0.000 1.128 38 D HN 0.321 nan 8.370 nan 0.000 0.465 39 L N -0.386 120.806 121.223 -0.053 0.000 2.399 39 L HA 0.646 4.986 4.340 -0.000 0.000 0.265 39 L C 2.297 179.115 176.870 -0.085 0.000 1.089 39 L CA -0.519 54.281 54.840 -0.066 0.000 0.802 39 L CB 1.768 43.788 42.059 -0.065 0.000 1.180 39 L HN 0.180 nan 8.230 nan 0.000 0.454 40 A N 0.482 123.238 122.820 -0.107 0.000 1.933 40 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 40 A C 2.133 179.591 177.584 -0.211 0.000 1.175 40 A CA 2.089 54.038 52.037 -0.147 0.000 0.628 40 A CB -0.897 18.009 19.000 -0.157 0.000 0.814 40 A HN 0.923 nan 8.150 nan 0.000 0.444 41 T N -2.379 112.049 114.554 -0.210 0.000 2.821 41 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 41 T C 1.702 176.327 174.700 -0.126 0.000 1.046 41 T CA 1.399 63.351 62.100 -0.246 0.000 1.139 41 T CB -0.767 68.007 68.868 -0.156 0.000 0.871 41 T HN 0.070 nan 8.240 nan 0.000 0.454 42 V N 1.871 121.734 119.914 -0.084 0.000 2.343 42 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 42 V C 3.059 179.129 176.094 -0.039 0.000 1.051 42 V CA 2.043 64.315 62.300 -0.046 0.000 1.036 42 V CB -0.997 30.801 31.823 -0.042 0.000 0.654 42 V HN 0.510 nan 8.190 nan 0.000 0.451 43 S N 0.300 115.963 115.700 -0.062 0.000 2.370 43 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 43 S C 2.205 176.780 174.600 -0.042 0.000 1.033 43 S CA 1.513 59.682 58.200 -0.052 0.000 1.011 43 S CB -0.506 62.654 63.200 -0.067 0.000 0.852 43 S HN 0.660 nan 8.310 nan 0.000 0.457 44 A N 1.148 123.913 122.820 -0.092 0.000 1.930 44 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 44 A C 2.110 179.783 177.584 0.147 0.000 1.175 44 A CA 1.029 53.034 52.037 -0.054 0.000 0.627 44 A CB -0.635 18.103 19.000 -0.436 0.000 0.815 44 A HN 0.445 nan 8.150 nan 0.000 0.443 45 L N -1.200 120.107 121.223 0.140 0.000 2.093 45 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 45 L C 2.770 179.685 176.870 0.074 0.000 1.085 45 L CA 1.572 56.492 54.840 0.133 0.000 0.755 45 L CB -0.392 41.714 42.059 0.078 0.000 0.904 45 L HN 0.431 nan 8.230 nan 0.000 0.435 46 R N 0.618 121.145 120.500 0.045 0.000 2.073 46 R HA -0.223 4.117 4.340 -0.000 0.000 0.234 46 R C 2.396 178.721 176.300 0.042 0.000 1.134 46 R CA 1.755 57.876 56.100 0.034 0.000 0.952 46 R CB -0.129 30.180 30.300 0.015 0.000 0.850 46 R HN 0.166 nan 8.270 nan 0.000 0.433 47 K N 0.251 120.676 120.400 0.042 0.000 2.103 47 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 47 K C 2.005 178.640 176.600 0.058 0.000 1.048 47 K CA 1.741 58.054 56.287 0.044 0.000 0.930 47 K CB -0.101 32.423 32.500 0.039 0.000 0.716 47 K HN 0.240 nan 8.250 nan 0.000 0.444 48 M N -0.796 118.850 119.600 0.076 0.000 2.557 48 M HA -0.020 4.460 4.480 -0.000 0.000 0.259 48 M C 0.642 176.984 176.300 0.071 0.000 1.086 48 M CA 1.569 56.913 55.300 0.073 0.000 1.096 48 M CB 0.305 32.951 32.600 0.077 0.000 1.424 48 M HN 0.468 nan 8.290 nan 0.000 0.488 49 G N 0.358 109.202 108.800 0.072 0.000 2.163 49 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.213 49 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.213 49 G C -0.078 174.882 174.900 0.099 0.000 0.991 49 G CA 0.065 45.218 45.100 0.089 0.000 0.653 49 G HN 0.338 nan 8.290 nan 0.000 0.518 50 V N 1.426 121.387 119.914 0.078 0.000 2.715 50 V HA 0.285 4.405 4.120 -0.000 0.000 0.299 50 V C 1.043 177.170 176.094 0.055 0.000 1.054 50 V CA 0.016 62.359 62.300 0.073 0.000 1.077 50 V CB 1.306 33.165 31.823 0.060 0.000 0.972 50 V HN 0.326 nan 8.190 nan 0.000 0.484 51 K N 4.987 125.408 120.400 0.036 0.000 2.322 51 K HA 0.503 4.823 4.320 -0.000 0.000 0.283 51 K C -0.872 175.724 176.600 -0.007 0.000 1.042 51 K CA -0.106 56.184 56.287 0.005 0.000 0.958 51 K CB 0.578 33.053 32.500 -0.041 0.000 0.984 51 K HN 0.438 nan 8.250 nan 0.000 0.473 52 L N 1.577 122.801 121.223 0.002 0.000 2.346 52 L HA 0.507 4.847 4.340 -0.000 0.000 0.274 52 L C -0.034 176.834 176.870 -0.003 0.000 1.007 52 L CA -0.659 54.180 54.840 -0.001 0.000 0.818 52 L CB 2.208 44.266 42.059 -0.001 0.000 1.284 52 L HN 0.612 nan 8.230 nan 0.000 0.424 53 T N 0.889 115.436 114.554 -0.011 0.000 2.923 53 T HA 0.428 4.778 4.350 -0.000 0.000 0.311 53 T C -2.426 172.217 174.700 -0.096 0.000 1.183 53 T CA -1.336 60.754 62.100 -0.017 0.000 1.020 53 T CB 2.065 70.961 68.868 0.046 0.000 1.165 53 T HN 0.250 nan 8.240 nan 0.000 0.482 54 P HA 0.077 nan 4.420 nan 0.000 0.226 54 P C -0.084 176.981 177.300 -0.391 0.000 1.153 54 P CA 0.715 63.585 63.100 -0.385 0.000 0.777 54 P CB -0.023 31.326 31.700 -0.585 0.000 0.794 55 H N -0.161 118.912 119.070 0.006 0.000 2.556 55 H HA 0.229 4.785 4.556 -0.000 0.000 0.310 55 H C 0.827 176.160 175.328 0.007 0.000 1.057 55 H CA -0.493 55.558 56.048 0.005 0.000 1.264 55 H CB 0.808 30.573 29.762 0.006 0.000 1.404 55 H HN -0.045 nan 8.280 nan 0.000 0.462 56 N N 2.387 121.145 118.700 0.096 0.000 2.244 56 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 56 N C 1.802 177.338 175.510 0.043 0.000 1.016 56 N CA 0.711 53.793 53.050 0.053 0.000 0.866 56 N CB 0.263 38.767 38.487 0.028 0.000 0.980 56 N HN 0.561 nan 8.380 nan 0.000 0.430 57 K N 1.427 121.857 120.400 0.051 0.000 2.147 57 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 57 K C 1.445 178.071 176.600 0.043 0.000 1.049 57 K CA 1.034 57.334 56.287 0.020 0.000 0.936 57 K CB 0.175 32.678 32.500 0.005 0.000 0.722 57 K HN 0.240 nan 8.250 nan 0.000 0.446 58 E N -0.380 119.867 120.200 0.078 0.000 2.072 58 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 58 E C 1.898 178.559 176.600 0.102 0.000 0.982 58 E CA 1.578 58.030 56.400 0.088 0.000 0.803 58 E CB -0.050 29.714 29.700 0.106 0.000 0.755 58 E HN 0.340 nan 8.360 nan 0.000 0.453 59 T N 1.343 115.947 114.554 0.084 0.000 2.665 59 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 59 T C 2.175 176.949 174.700 0.124 0.000 1.035 59 T CA 1.307 63.463 62.100 0.094 0.000 1.151 59 T CB -0.356 68.554 68.868 0.070 0.000 0.862 59 T HN -0.025 nan 8.240 nan 0.000 0.438 60 V N 1.585 121.529 119.914 0.049 0.000 2.295 60 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 60 V C 2.658 178.843 176.094 0.151 0.000 1.049 60 V CA 1.711 64.002 62.300 -0.015 0.000 1.024 60 V CB -0.696 31.043 31.823 -0.139 0.000 0.648 60 V HN 0.529 nan 8.190 nan 0.000 0.447 61 Q N -0.794 119.084 119.800 0.130 0.000 2.167 61 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 61 Q C 2.160 178.247 176.000 0.144 0.000 0.970 61 Q CA 1.903 57.786 55.803 0.135 0.000 0.855 61 Q CB -0.262 28.529 28.738 0.087 0.000 0.911 61 Q HN 0.893 nan 8.270 nan 0.000 0.438 62 H N -0.205 118.908 119.070 0.071 0.000 2.395 62 H HA 0.109 4.665 4.556 -0.000 0.000 0.299 62 H C 0.169 175.528 175.328 0.053 0.000 1.070 62 H CA 0.780 56.862 56.048 0.057 0.000 1.356 62 H CB 0.397 30.195 29.762 0.061 0.000 1.401 62 H HN -0.072 nan 8.280 nan 0.000 0.524 63 S N 0.337 116.095 115.700 0.097 0.000 2.616 63 S HA 0.088 4.558 4.470 -0.000 0.000 0.277 63 S C 0.115 174.715 174.600 -0.000 0.000 1.234 63 S CA -0.476 57.743 58.200 0.033 0.000 1.028 63 S CB 1.494 64.788 63.200 0.157 0.000 0.988 63 S HN 0.428 nan 8.310 nan 0.000 0.522 64 D N 0.628 120.966 120.400 -0.104 0.000 2.566 64 D HA 0.087 4.727 4.640 -0.000 0.000 0.253 64 D C 0.189 176.437 176.300 -0.087 0.000 0.992 64 D CA 0.763 54.678 54.000 -0.142 0.000 0.940 64 D CB 0.065 40.751 40.800 -0.191 0.000 1.095 64 D HN 0.271 nan 8.370 nan 0.000 0.480 65 V N 2.451 122.271 119.914 -0.158 0.000 2.383 65 V HA 0.244 4.364 4.120 -0.000 0.000 0.275 65 V C -0.357 175.582 176.094 -0.257 0.000 1.036 65 V CA -0.607 61.535 62.300 -0.263 0.000 0.889 65 V CB 1.612 33.210 31.823 -0.375 0.000 0.985 65 V HN 0.019 nan 8.190 nan 0.000 0.459 66 L N 6.670 127.715 121.223 -0.297 0.000 2.316 66 L HA 0.603 4.943 4.340 -0.000 0.000 0.280 66 L C -0.800 175.860 176.870 -0.350 0.000 1.006 66 L CA 0.065 54.759 54.840 -0.242 0.000 0.836 66 L CB 0.806 42.759 42.059 -0.177 0.000 1.221 66 L HN 0.429 nan 8.230 nan 0.000 0.418 67 F N 5.415 125.206 119.950 -0.265 0.000 2.420 67 F HA 0.391 4.918 4.527 -0.000 0.000 0.352 67 F C 0.099 175.875 175.800 -0.039 0.000 1.108 67 F CA -0.309 57.580 58.000 -0.184 0.000 1.162 67 F CB 0.890 39.681 39.000 -0.348 0.000 1.118 67 F HN 0.232 nan 8.300 nan 0.000 0.510 68 L N 4.561 125.882 121.223 0.163 0.000 2.259 68 L HA 0.482 4.822 4.340 -0.000 0.000 0.288 68 L C 0.406 177.388 176.870 0.186 0.000 1.051 68 L CA -0.474 54.447 54.840 0.134 0.000 0.824 68 L CB 0.824 42.922 42.059 0.065 0.000 1.206 68 L HN 0.773 nan 8.230 nan 0.000 0.429 69 A N 4.183 127.124 122.820 0.201 0.000 2.855 69 A HA 0.533 4.853 4.320 -0.000 0.000 0.301 69 A C -0.015 177.631 177.584 0.103 0.000 1.076 69 A CA -0.354 51.794 52.037 0.185 0.000 1.004 69 A CB 0.227 19.389 19.000 0.269 0.000 1.152 69 A HN 0.453 nan 8.150 nan 0.000 0.531 70 V N -3.498 116.459 119.914 0.073 0.000 3.103 70 V HA 0.587 4.707 4.120 -0.000 0.000 0.318 70 V C -0.080 176.020 176.094 0.010 0.000 1.114 70 V CA -1.460 60.855 62.300 0.026 0.000 1.020 70 V CB 1.106 32.933 31.823 0.006 0.000 1.085 70 V HN 0.314 nan 8.190 nan 0.000 0.446 71 K N 2.207 122.588 120.400 -0.033 0.000 2.414 71 K HA 0.204 4.524 4.320 -0.000 0.000 0.272 71 K C -1.792 174.783 176.600 -0.040 0.000 0.993 71 K CA -0.667 55.604 56.287 -0.026 0.000 0.964 71 K CB 0.616 33.099 32.500 -0.029 0.000 0.925 71 K HN 0.522 nan 8.250 nan 0.000 0.487 72 P HA -0.244 nan 4.420 nan 0.000 0.216 72 P C 0.838 178.191 177.300 0.089 0.000 1.154 72 P CA 1.423 64.568 63.100 0.075 0.000 0.865 72 P CB -0.057 31.706 31.700 0.105 0.000 0.789 73 H N -1.566 117.563 119.070 0.100 0.000 2.524 73 H HA 0.032 4.588 4.556 -0.000 0.000 0.282 73 H C 1.439 176.921 175.328 0.255 0.000 1.016 73 H CA 0.719 56.853 56.048 0.144 0.000 1.270 73 H CB -0.575 29.269 29.762 0.136 0.000 1.394 73 H HN 0.108 nan 8.280 nan 0.000 0.568 74 I N 1.156 121.581 120.570 -0.242 0.000 3.030 74 I HA -0.119 4.051 4.170 -0.000 0.000 0.270 74 I C 2.450 178.646 176.117 0.131 0.000 1.211 74 I CA 0.068 61.355 61.300 -0.020 0.000 1.479 74 I CB -0.341 37.533 38.000 -0.210 0.000 1.105 74 I HN 0.153 nan 8.210 nan 0.000 0.447 75 I N 2.591 123.195 120.570 0.057 0.000 2.087 75 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 75 I C 0.026 176.167 176.117 0.040 0.000 1.054 75 I CA 2.213 63.543 61.300 0.049 0.000 1.311 75 I CB -2.718 35.303 38.000 0.035 0.000 1.024 75 I HN 0.141 nan 8.210 nan 0.000 0.402 76 P HA -0.191 nan 4.420 nan 0.000 0.216 76 P C 1.967 179.180 177.300 -0.144 0.000 1.150 76 P CA 1.740 64.769 63.100 -0.119 0.000 0.843 76 P CB -0.279 31.271 31.700 -0.251 0.000 0.787 77 F N 0.453 120.416 119.950 0.022 0.000 2.102 77 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 77 F C 2.379 178.185 175.800 0.009 0.000 1.105 77 F CA 1.319 59.332 58.000 0.021 0.000 1.239 77 F CB -1.687 37.320 39.000 0.012 0.000 0.991 77 F HN -0.141 nan 8.300 nan 0.000 0.474 78 I N -1.444 119.236 120.570 0.183 0.000 2.493 78 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 78 I C 1.874 178.005 176.117 0.023 0.000 1.160 78 I CA 1.592 62.942 61.300 0.083 0.000 1.445 78 I CB -1.059 36.973 38.000 0.054 0.000 1.086 78 I HN 0.087 nan 8.210 nan 0.000 0.433 79 L N 0.616 121.853 121.223 0.023 0.000 2.056 79 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 79 L C 2.244 179.117 176.870 0.005 0.000 1.078 79 L CA 1.294 56.134 54.840 0.001 0.000 0.749 79 L CB -0.870 41.207 42.059 0.030 0.000 0.901 79 L HN 0.239 nan 8.230 nan 0.000 0.433 80 D N -0.164 120.280 120.400 0.074 0.000 2.144 80 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 80 D C 2.045 178.356 176.300 0.019 0.000 0.984 80 D CA 1.114 55.206 54.000 0.153 0.000 0.834 80 D CB 0.034 40.918 40.800 0.140 0.000 0.955 80 D HN 0.367 nan 8.370 nan 0.000 0.465 81 E N 0.054 120.255 120.200 0.000 0.000 2.047 81 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 81 E C 1.696 178.216 176.600 -0.134 0.000 0.987 81 E CA 0.953 57.338 56.400 -0.024 0.000 0.799 81 E CB 0.132 29.846 29.700 0.024 0.000 0.752 81 E HN 0.322 nan 8.360 nan 0.000 0.449 82 I N -2.706 117.755 120.570 -0.182 0.000 4.018 82 I HA 0.367 4.537 4.170 -0.000 0.000 0.337 82 I C 1.762 177.651 176.117 -0.379 0.000 1.327 82 I CA 0.264 61.428 61.300 -0.228 0.000 1.100 82 I CB 0.094 38.005 38.000 -0.149 0.000 1.025 82 I HN -0.001 nan 8.210 nan 0.000 0.396 83 G N 1.530 109.956 108.800 -0.623 0.000 2.469 83 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 83 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 83 G C 1.654 176.053 174.900 -0.834 0.000 1.150 83 G CA 0.996 45.584 45.100 -0.855 0.000 0.763 83 G HN 0.610 nan 8.290 nan 0.000 0.561 84 A N 0.367 122.582 122.820 -1.008 0.000 2.121 84 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 84 A C 1.792 179.282 177.584 -0.157 0.000 1.154 84 A CA 1.686 53.518 52.037 -0.341 0.000 0.679 84 A CB -0.083 18.820 19.000 -0.162 0.000 0.795 84 A HN 0.321 nan 8.150 nan 0.000 0.458 85 D N -0.306 119.980 120.400 -0.191 0.000 2.349 85 D HA 0.117 4.757 4.640 -0.000 0.000 0.214 85 D C 0.292 176.563 176.300 -0.048 0.000 1.063 85 D CA -0.031 53.915 54.000 -0.091 0.000 0.847 85 D CB 0.200 40.944 40.800 -0.095 0.000 0.933 85 D HN 0.242 nan 8.370 nan 0.000 0.513 86 I N 2.102 122.620 120.570 -0.086 0.000 2.634 86 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 86 I C 0.951 177.155 176.117 0.145 0.000 1.124 86 I CA 0.382 61.682 61.300 0.000 0.000 1.417 86 I CB 0.584 38.550 38.000 -0.056 0.000 1.396 86 I HN -0.172 nan 8.210 nan 0.000 0.571 87 E N 3.895 124.303 120.200 0.346 0.000 2.339 87 E HA 0.227 4.577 4.350 -0.000 0.000 0.262 87 E C 0.229 176.847 176.600 0.031 0.000 0.934 87 E CA -0.704 55.761 56.400 0.108 0.000 0.802 87 E CB 1.098 30.787 29.700 -0.018 0.000 1.275 87 E HN 0.364 nan 8.360 nan 0.000 0.427 88 D N 0.902 121.284 120.400 -0.030 0.000 2.149 88 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 88 D C 1.788 178.040 176.300 -0.081 0.000 1.001 88 D CA 1.548 55.520 54.000 -0.047 0.000 0.849 88 D CB -0.045 40.724 40.800 -0.053 0.000 0.939 88 D HN 0.456 nan 8.370 nan 0.000 0.449 89 R N 0.162 120.565 120.500 -0.163 0.000 2.235 89 R HA -0.023 4.317 4.340 -0.000 0.000 0.213 89 R C 0.356 176.521 176.300 -0.225 0.000 1.059 89 R CA 0.401 56.371 56.100 -0.216 0.000 0.997 89 R CB -0.602 29.524 30.300 -0.290 0.000 0.884 89 R HN 0.244 nan 8.270 nan 0.000 0.462 90 H N 0.640 119.660 119.070 -0.084 0.000 2.722 90 H HA 0.255 4.811 4.556 -0.000 0.000 0.328 90 H C -0.415 174.846 175.328 -0.112 0.000 1.067 90 H CA -0.246 55.740 56.048 -0.103 0.000 1.447 90 H CB 1.053 30.761 29.762 -0.090 0.000 1.469 90 H HN 0.058 nan 8.280 nan 0.000 0.544 91 I N 4.095 124.654 120.570 -0.019 0.000 2.330 91 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 91 I C -0.552 175.476 176.117 -0.148 0.000 1.001 91 I CA -0.705 60.536 61.300 -0.098 0.000 1.193 91 I CB 1.347 39.243 38.000 -0.174 0.000 1.345 91 I HN 0.281 nan 8.210 nan 0.000 0.461 92 V N 7.609 127.449 119.914 -0.124 0.000 2.364 92 V HA 0.237 4.357 4.120 -0.000 0.000 0.272 92 V C 0.114 176.100 176.094 -0.179 0.000 1.036 92 V CA -0.541 61.667 62.300 -0.153 0.000 0.880 92 V CB 1.485 33.250 31.823 -0.096 0.000 0.991 92 V HN 0.405 nan 8.190 nan 0.000 0.460 93 V N 4.482 124.227 119.914 -0.283 0.000 2.313 93 V HA 0.310 4.430 4.120 -0.000 0.000 0.278 93 V C 0.432 176.470 176.094 -0.093 0.000 1.017 93 V CA -0.178 61.962 62.300 -0.268 0.000 0.823 93 V CB 1.514 32.976 31.823 -0.600 0.000 1.010 93 V HN 0.847 nan 8.190 nan 0.000 0.443 94 S N 3.308 119.002 115.700 -0.010 0.000 2.489 94 S HA 0.172 4.642 4.470 -0.000 0.000 0.277 94 S C 0.797 175.460 174.600 0.104 0.000 1.230 94 S CA -0.485 57.745 58.200 0.051 0.000 1.053 94 S CB 0.559 63.782 63.200 0.038 0.000 0.955 94 S HN 0.842 nan 8.310 nan 0.000 0.488 95 C N 4.293 123.681 119.300 0.147 0.000 2.906 95 C HA 0.508 4.968 4.460 -0.000 0.000 0.274 95 C C 1.396 176.450 174.990 0.107 0.000 1.257 95 C CA -0.462 58.649 59.018 0.154 0.000 1.695 95 C CB -1.701 26.161 27.740 0.203 0.000 1.958 95 C HN 0.936 nan 8.230 nan 0.000 0.619 96 A N 1.486 124.359 122.820 0.089 0.000 2.488 96 A HA 0.539 4.859 4.320 -0.000 0.000 0.249 96 A C 0.650 178.273 177.584 0.065 0.000 1.083 96 A CA 0.339 52.419 52.037 0.072 0.000 0.768 96 A CB 0.108 19.145 19.000 0.062 0.000 1.017 96 A HN 0.666 nan 8.150 nan 0.000 0.496 97 A N 1.981 124.838 122.820 0.061 0.000 2.520 97 A HA 0.488 4.808 4.320 -0.000 0.000 0.245 97 A C 1.711 179.328 177.584 0.054 0.000 1.072 97 A CA 0.770 52.840 52.037 0.055 0.000 0.761 97 A CB -0.661 18.370 19.000 0.052 0.000 1.004 97 A HN 2.745 nan 8.150 nan 0.000 0.499 98 G N 1.185 110.013 108.800 0.047 0.000 2.347 98 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.247 98 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.247 98 G C 0.394 175.318 174.900 0.039 0.000 1.037 98 G CA 0.238 45.363 45.100 0.042 0.000 0.622 98 G HN 1.522 nan 8.290 nan 0.000 0.521 99 V N 3.504 123.443 119.914 0.043 0.000 2.479 99 V HA 0.466 4.586 4.120 -0.000 0.000 0.281 99 V C 1.312 177.424 176.094 0.031 0.000 1.031 99 V CA 0.425 62.747 62.300 0.037 0.000 1.038 99 V CB 0.679 32.527 31.823 0.041 0.000 0.981 99 V HN 0.789 nan 8.190 nan 0.000 0.478 100 T N 2.653 117.221 114.554 0.024 0.000 2.899 100 T HA 0.415 4.765 4.350 -0.000 0.000 0.295 100 T C 1.295 176.005 174.700 0.016 0.000 1.033 100 T CA -0.530 61.581 62.100 0.018 0.000 1.084 100 T CB 0.892 69.767 68.868 0.013 0.000 0.979 100 T HN 0.347 nan 8.240 nan 0.000 0.532 101 I N 1.284 121.861 120.570 0.013 0.000 2.208 101 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 101 I C 2.967 179.089 176.117 0.009 0.000 1.097 101 I CA 1.562 62.867 61.300 0.009 0.000 1.363 101 I CB -0.624 37.376 38.000 0.000 0.000 1.051 101 I HN 0.850 nan 8.210 nan 0.000 0.413 102 S N 0.620 116.322 115.700 0.004 0.000 2.365 102 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 102 S C 2.306 176.913 174.600 0.012 0.000 1.039 102 S CA 2.308 60.511 58.200 0.005 0.000 1.033 102 S CB -0.384 62.816 63.200 0.001 0.000 0.887 102 S HN 0.642 nan 8.310 nan 0.000 0.447 103 S N 0.919 116.626 115.700 0.011 0.000 2.383 103 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 103 S C 1.864 176.474 174.600 0.017 0.000 1.026 103 S CA 1.289 59.495 58.200 0.011 0.000 0.981 103 S CB -0.789 62.416 63.200 0.008 0.000 0.818 103 S HN 0.608 nan 8.310 nan 0.000 0.472 104 I N 1.852 122.435 120.570 0.021 0.000 2.202 104 I HA -0.116 4.054 4.170 -0.000 0.000 0.242 104 I C 2.898 179.039 176.117 0.041 0.000 1.091 104 I CA 1.561 62.877 61.300 0.027 0.000 1.368 104 I CB -0.448 37.565 38.000 0.022 0.000 1.058 104 I HN 0.341 nan 8.210 nan 0.000 0.410 105 E N 0.893 121.120 120.200 0.045 0.000 2.077 105 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 105 E C 2.142 178.782 176.600 0.067 0.000 0.989 105 E CA 1.200 57.643 56.400 0.071 0.000 0.800 105 E CB -0.101 29.646 29.700 0.079 0.000 0.746 105 E HN 0.355 nan 8.360 nan 0.000 0.452 106 K N 1.137 121.563 120.400 0.043 0.000 2.032 106 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 106 K C 2.048 178.664 176.600 0.026 0.000 1.048 106 K CA 1.216 57.520 56.287 0.027 0.000 0.927 106 K CB 0.165 32.671 32.500 0.011 0.000 0.712 106 K HN -0.124 nan 8.250 nan 0.000 0.441 107 K N 0.773 121.198 120.400 0.042 0.000 2.002 107 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 107 K C 2.226 178.927 176.600 0.168 0.000 1.048 107 K CA 1.276 57.609 56.287 0.076 0.000 0.930 107 K CB -0.348 32.200 32.500 0.081 0.000 0.714 107 K HN 0.255 nan 8.250 nan 0.000 0.438 108 L N 0.886 122.204 121.223 0.159 0.000 2.141 108 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 108 L C 2.307 179.291 176.870 0.190 0.000 1.094 108 L CA 0.783 55.751 54.840 0.212 0.000 0.763 108 L CB -0.322 41.798 42.059 0.102 0.000 0.908 108 L HN 0.054 nan 8.230 nan 0.000 0.437 109 S N 0.047 115.804 115.700 0.095 0.000 2.442 109 S HA -0.122 4.348 4.470 -0.000 0.000 0.236 109 S C 2.171 176.768 174.600 -0.005 0.000 1.007 109 S CA 0.974 59.199 58.200 0.041 0.000 0.965 109 S CB -0.179 63.041 63.200 0.032 0.000 0.773 109 S HN 0.493 nan 8.310 nan 0.000 0.504 110 A N 0.374 123.157 122.820 -0.063 0.000 2.019 110 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 110 A C 1.639 179.018 177.584 -0.343 0.000 1.164 110 A CA 1.260 53.147 52.037 -0.250 0.000 0.644 110 A CB -0.574 18.178 19.000 -0.414 0.000 0.805 110 A HN 0.526 nan 8.150 nan 0.000 0.449 111 F N -1.801 118.139 119.950 -0.016 0.000 2.505 111 F HA 0.338 4.865 4.527 -0.000 0.000 0.289 111 F C 1.133 176.922 175.800 -0.018 0.000 1.101 111 F CA 0.774 58.765 58.000 -0.015 0.000 1.446 111 F CB 0.391 39.383 39.000 -0.013 0.000 1.123 111 F HN 0.067 nan 8.300 nan 0.000 0.564 112 R N 0.489 121.080 120.500 0.153 0.000 2.647 112 R HA 0.238 4.578 4.340 -0.000 0.000 0.260 112 R C -3.135 173.173 176.300 0.013 0.000 1.154 112 R CA -1.566 54.577 56.100 0.071 0.000 1.029 112 R CB 1.601 31.950 30.300 0.082 0.000 1.262 112 R HN -0.253 nan 8.270 nan 0.000 0.437 113 P HA 0.173 nan 4.420 nan 0.000 0.274 113 P C -0.594 176.588 177.300 -0.196 0.000 1.246 113 P CA 0.329 63.366 63.100 -0.105 0.000 0.795 113 P CB 1.048 32.688 31.700 -0.100 0.000 1.006 114 A N -0.434 122.116 122.820 -0.449 0.000 2.800 114 A HA -0.094 4.226 4.320 -0.000 0.000 0.292 114 A C -1.845 175.590 177.584 -0.249 0.000 1.474 114 A CA -0.152 51.437 52.037 -0.746 0.000 0.744 114 A CB -2.817 15.913 19.000 -0.450 0.000 1.044 114 A HN 0.523 nan 8.150 nan 0.000 0.489 115 P HA 0.292 nan 4.420 nan 0.000 0.271 115 P C -0.135 177.233 177.300 0.114 0.000 1.220 115 P CA 0.223 63.348 63.100 0.041 0.000 0.768 115 P CB 0.394 32.131 31.700 0.062 0.000 0.848 116 R N 2.054 122.592 120.500 0.065 0.000 2.220 116 R HA 0.401 4.741 4.340 -0.000 0.000 0.340 116 R C -0.393 175.915 176.300 0.014 0.000 1.076 116 R CA -0.428 55.703 56.100 0.052 0.000 0.920 116 R CB 0.371 30.679 30.300 0.014 0.000 1.062 116 R HN 0.284 nan 8.270 nan 0.000 0.469 117 V N 5.603 125.529 119.914 0.020 0.000 2.604 117 V HA 0.498 4.618 4.120 -0.000 0.000 0.305 117 V C -0.059 176.027 176.094 -0.014 0.000 1.043 117 V CA -0.734 61.562 62.300 -0.006 0.000 0.888 117 V CB 2.105 33.936 31.823 0.015 0.000 0.995 117 V HN 0.619 nan 8.190 nan 0.000 0.429 118 I N 4.219 124.768 120.570 -0.034 0.000 2.498 118 I HA 0.573 4.743 4.170 -0.000 0.000 0.290 118 I C -0.207 175.917 176.117 0.013 0.000 1.032 118 I CA -0.676 60.621 61.300 -0.004 0.000 1.073 118 I CB 2.182 40.153 38.000 -0.047 0.000 1.251 118 I HN 0.558 nan 8.210 nan 0.000 0.426 119 R N 5.523 126.057 120.500 0.057 0.000 2.393 119 R HA 0.709 5.049 4.340 -0.000 0.000 0.310 119 R C -0.964 175.404 176.300 0.113 0.000 0.968 119 R CA -0.342 55.798 56.100 0.067 0.000 0.867 119 R CB 1.518 31.848 30.300 0.051 0.000 1.124 119 R HN 0.897 nan 8.270 nan 0.000 0.450 120 C N 3.690 123.062 119.300 0.120 0.000 2.889 120 C HA 0.798 5.258 4.460 -0.000 0.000 0.307 120 C C -0.904 174.159 174.990 0.121 0.000 1.251 120 C CA -1.149 57.960 59.018 0.152 0.000 1.593 120 C CB 1.544 29.400 27.740 0.193 0.000 2.104 120 C HN 0.885 nan 8.230 nan 0.000 0.476 121 M N 3.147 122.814 119.600 0.111 0.000 2.253 121 M HA 0.676 5.155 4.480 -0.000 0.000 0.314 121 M C -0.098 176.257 176.300 0.091 0.000 1.019 121 M CA 0.114 55.467 55.300 0.089 0.000 0.932 121 M CB 1.320 33.960 32.600 0.066 0.000 1.606 121 M HN 1.158 nan 8.290 nan 0.000 0.430 122 T N 2.509 117.110 114.554 0.078 0.000 2.598 122 T HA 0.886 5.236 4.350 -0.000 0.000 0.254 122 T C -1.348 173.373 174.700 0.036 0.000 0.889 122 T CA -0.431 61.708 62.100 0.065 0.000 1.091 122 T CB 0.870 69.775 68.868 0.063 0.000 1.437 122 T HN 0.909 nan 8.240 nan 0.000 0.542 123 N N -1.302 117.410 118.700 0.020 0.000 2.927 123 N HA 0.218 4.958 4.740 -0.000 0.000 0.248 123 N C 0.608 176.118 175.510 -0.001 0.000 1.443 123 N CA 0.084 53.136 53.050 0.004 0.000 0.870 123 N CB 0.350 38.831 38.487 -0.010 0.000 1.444 123 N HN 0.584 nan 8.380 nan 0.000 0.519 124 T N -3.854 110.710 114.554 0.016 0.000 2.833 124 T HA 0.010 4.360 4.350 -0.000 0.000 0.269 124 T C -1.164 173.552 174.700 0.026 0.000 1.054 124 T CA 1.333 63.451 62.100 0.030 0.000 1.135 124 T CB -1.351 67.569 68.868 0.087 0.000 0.869 124 T HN 0.409 nan 8.240 nan 0.000 0.466 125 P HA -0.015 nan 4.420 nan 0.000 0.229 125 P C 1.809 179.110 177.300 0.001 0.000 1.150 125 P CA 0.645 63.766 63.100 0.035 0.000 0.765 125 P CB -0.616 31.106 31.700 0.036 0.000 0.783 126 V N -3.341 116.553 119.914 -0.032 0.000 2.546 126 V HA -0.233 3.887 4.120 -0.000 0.000 0.254 126 V C 2.035 178.053 176.094 -0.127 0.000 1.076 126 V CA 1.846 64.095 62.300 -0.084 0.000 1.087 126 V CB -1.815 29.915 31.823 -0.155 0.000 0.674 126 V HN 0.050 nan 8.190 nan 0.000 0.470 127 V N 1.142 120.987 119.914 -0.115 0.000 2.594 127 V HA -0.110 4.010 4.120 -0.000 0.000 0.253 127 V C 1.974 178.023 176.094 -0.075 0.000 1.069 127 V CA 2.166 64.383 62.300 -0.138 0.000 1.082 127 V CB 0.278 32.053 31.823 -0.078 0.000 0.680 127 V HN 0.769 nan 8.190 nan 0.000 0.469 128 V N -2.431 117.468 119.914 -0.025 0.000 3.043 128 V HA 0.474 4.594 4.120 -0.000 0.000 0.357 128 V C 0.946 177.046 176.094 0.010 0.000 1.372 128 V CA -0.137 62.164 62.300 0.001 0.000 1.214 128 V CB -0.561 31.279 31.823 0.028 0.000 1.224 128 V HN 0.592 nan 8.190 nan 0.000 0.507 129 R N 0.541 121.039 120.500 -0.003 0.000 3.516 129 R HA -0.153 4.187 4.340 -0.000 0.000 0.271 129 R C -0.060 176.269 176.300 0.047 0.000 1.098 129 R CA 1.104 57.218 56.100 0.023 0.000 0.732 129 R CB -1.368 28.956 30.300 0.039 0.000 1.152 129 R HN 0.673 nan 8.270 nan 0.000 0.455 130 E N -0.310 119.916 120.200 0.043 0.000 3.575 130 E HA 0.149 4.499 4.350 -0.000 0.000 0.201 130 E C 0.727 177.364 176.600 0.062 0.000 0.999 130 E CA 0.301 56.738 56.400 0.061 0.000 1.315 130 E CB 0.959 30.691 29.700 0.054 0.000 1.146 130 E HN 0.441 nan 8.360 nan 0.000 0.453 131 G N 0.648 109.485 108.800 0.062 0.000 2.606 131 G HA2 0.424 4.384 3.960 -0.000 0.000 0.252 131 G HA3 0.424 4.384 3.960 -0.000 0.000 0.252 131 G C -0.318 174.659 174.900 0.128 0.000 1.206 131 G CA -0.133 45.007 45.100 0.066 0.000 0.861 131 G HN 0.176 nan 8.290 nan 0.000 0.561 132 A N 0.628 123.526 122.820 0.130 0.000 2.310 132 A HA 0.716 5.036 4.320 -0.000 0.000 0.304 132 A C -0.058 177.628 177.584 0.171 0.000 1.231 132 A CA -0.476 51.695 52.037 0.223 0.000 0.799 132 A CB 1.170 20.271 19.000 0.169 0.000 1.162 132 A HN 0.636 nan 8.150 nan 0.000 0.486 133 T N 2.064 116.709 114.554 0.153 0.000 2.861 133 T HA 0.634 4.984 4.350 -0.000 0.000 0.287 133 T C -0.086 174.652 174.700 0.064 0.000 1.003 133 T CA -0.433 61.727 62.100 0.100 0.000 0.977 133 T CB 1.420 70.346 68.868 0.097 0.000 0.996 133 T HN 1.304 nan 8.240 nan 0.000 0.448 134 V N 1.241 121.211 119.914 0.093 0.000 2.960 134 V HA 0.988 5.108 4.120 -0.000 0.000 0.315 134 V C -1.432 174.743 176.094 0.136 0.000 1.087 134 V CA -1.268 61.061 62.300 0.049 0.000 0.982 134 V CB 1.524 33.357 31.823 0.017 0.000 1.039 134 V HN 0.958 nan 8.190 nan 0.000 0.437 135 Y N 0.626 120.919 120.300 -0.011 0.000 2.571 135 Y HA 0.968 5.518 4.550 0.000 0.000 0.341 135 Y C -0.603 175.290 175.900 -0.012 0.000 1.076 135 Y CA -0.832 57.265 58.100 -0.005 0.000 1.029 135 Y CB 1.381 39.835 38.460 -0.009 0.000 1.308 135 Y HN 1.128 nan 8.280 nan 0.000 0.461 136 A N 1.702 124.564 122.820 0.070 0.000 2.386 136 A HA 0.739 5.059 4.320 -0.000 0.000 0.311 136 A C -0.457 177.193 177.584 0.111 0.000 1.068 136 A CA -0.477 51.564 52.037 0.006 0.000 0.743 136 A CB 0.962 19.953 19.000 -0.015 0.000 1.258 136 A HN 1.085 nan 8.150 nan 0.000 0.429 137 T N 0.346 114.952 114.554 0.086 0.000 2.882 137 T HA 0.627 4.977 4.350 -0.000 0.000 0.287 137 T C 0.686 175.393 174.700 0.012 0.000 0.992 137 T CA 0.104 62.248 62.100 0.075 0.000 1.076 137 T CB 1.372 70.287 68.868 0.078 0.000 0.961 137 T HN 1.158 nan 8.240 nan 0.000 0.490 138 G N 1.273 110.070 108.800 -0.005 0.000 2.588 138 G HA2 0.368 4.328 3.960 -0.000 0.000 0.278 138 G HA3 0.368 4.328 3.960 -0.000 0.000 0.278 138 G C 0.990 175.826 174.900 -0.108 0.000 1.307 138 G CA -0.405 44.667 45.100 -0.047 0.000 1.016 138 G HN 0.761 nan 8.290 nan 0.000 0.503 139 T N 0.081 114.496 114.554 -0.232 0.000 2.720 139 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 139 T C 1.490 175.931 174.700 -0.432 0.000 1.037 139 T CA 1.520 63.370 62.100 -0.416 0.000 1.144 139 T CB -0.230 68.197 68.868 -0.736 0.000 0.864 139 T HN 0.548 nan 8.240 nan 0.000 0.444 140 H N 0.089 119.158 119.070 -0.002 0.000 2.594 140 H HA 0.605 5.161 4.556 -0.000 0.000 0.279 140 H C 0.754 176.076 175.328 -0.010 0.000 1.042 140 H CA -0.424 55.621 56.048 -0.005 0.000 1.177 140 H CB -0.203 29.557 29.762 -0.004 0.000 1.524 140 H HN 0.295 nan 8.280 nan 0.000 0.537 141 A N 1.817 124.661 122.820 0.041 0.000 2.450 141 A HA 0.171 4.491 4.320 -0.000 0.000 0.255 141 A C 0.521 178.114 177.584 0.015 0.000 1.096 141 A CA -0.355 51.694 52.037 0.020 0.000 0.778 141 A CB 0.413 19.416 19.000 0.004 0.000 1.031 141 A HN 0.341 nan 8.150 nan 0.000 0.494 142 Q N 1.357 121.160 119.800 0.006 0.000 2.368 142 Q HA 0.217 4.557 4.340 -0.000 0.000 0.237 142 Q C 1.012 177.012 176.000 -0.000 0.000 0.987 142 Q CA -0.619 55.185 55.803 0.002 0.000 0.896 142 Q CB 0.901 29.634 28.738 -0.007 0.000 1.241 142 Q HN 0.506 nan 8.270 nan 0.000 0.485 143 V N 1.763 121.679 119.914 0.003 0.000 2.515 143 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 143 V C 2.492 178.587 176.094 0.002 0.000 1.058 143 V CA 2.524 64.830 62.300 0.010 0.000 1.064 143 V CB -0.970 30.860 31.823 0.011 0.000 0.675 143 V HN 0.979 nan 8.190 nan 0.000 0.461 144 E N -0.335 119.860 120.200 -0.009 0.000 2.265 144 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 144 E C 1.699 178.273 176.600 -0.044 0.000 0.996 144 E CA 1.518 57.906 56.400 -0.020 0.000 0.832 144 E CB -0.538 29.149 29.700 -0.021 0.000 0.756 144 E HN 0.735 nan 8.360 nan 0.000 0.491 145 D N 0.044 120.414 120.400 -0.050 0.000 2.097 145 D HA -0.043 4.597 4.640 -0.000 0.000 0.197 145 D C 2.266 178.495 176.300 -0.117 0.000 0.984 145 D CA 1.496 55.444 54.000 -0.087 0.000 0.826 145 D CB -0.830 39.927 40.800 -0.071 0.000 0.973 145 D HN 0.441 nan 8.370 nan 0.000 0.460 146 G N 0.664 109.429 108.800 -0.058 0.000 2.421 146 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.216 146 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.216 146 G C 1.618 176.449 174.900 -0.115 0.000 1.171 146 G CA 0.744 45.815 45.100 -0.048 0.000 0.775 146 G HN 0.213 nan 8.290 nan 0.000 0.543 147 R N -0.411 120.069 120.500 -0.033 0.000 2.096 147 R HA -0.080 4.260 4.340 -0.000 0.000 0.240 147 R C 2.489 178.750 176.300 -0.064 0.000 1.139 147 R CA 1.615 57.702 56.100 -0.021 0.000 0.952 147 R CB -0.440 29.861 30.300 0.002 0.000 0.854 147 R HN 0.351 nan 8.270 nan 0.000 0.436 148 L N 0.496 121.663 121.223 -0.094 0.000 2.017 148 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 148 L C 2.241 178.977 176.870 -0.223 0.000 1.073 148 L CA 1.726 56.495 54.840 -0.118 0.000 0.745 148 L CB -0.341 41.626 42.059 -0.153 0.000 0.894 148 L HN 0.238 nan 8.230 nan 0.000 0.432 149 M N -0.786 118.628 119.600 -0.310 0.000 2.117 149 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 149 M C 2.244 178.318 176.300 -0.377 0.000 1.065 149 M CA 1.515 56.579 55.300 -0.394 0.000 1.114 149 M CB -1.262 31.029 32.600 -0.514 0.000 1.361 149 M HN 0.416 nan 8.290 nan 0.000 0.408 150 E N -0.116 119.838 120.200 -0.411 0.000 2.077 150 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 150 E C 2.063 178.637 176.600 -0.043 0.000 0.989 150 E CA 1.125 57.409 56.400 -0.194 0.000 0.800 150 E CB 0.084 29.776 29.700 -0.014 0.000 0.746 150 E HN 0.536 nan 8.360 nan 0.000 0.452 151 Q N 0.056 119.850 119.800 -0.010 0.000 2.045 151 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 151 Q C 2.382 178.480 176.000 0.164 0.000 0.991 151 Q CA 1.577 57.444 55.803 0.107 0.000 0.851 151 Q CB -0.198 28.660 28.738 0.199 0.000 0.911 151 Q HN 0.279 nan 8.270 nan 0.000 0.418 152 L N 0.592 121.835 121.223 0.033 0.000 1.970 152 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 152 L C 2.051 178.977 176.870 0.093 0.000 1.071 152 L CA 1.754 56.535 54.840 -0.098 0.000 0.751 152 L CB -0.565 41.194 42.059 -0.501 0.000 0.889 152 L HN 0.211 nan 8.230 nan 0.000 0.432 153 L N -1.196 120.087 121.223 0.101 0.000 2.201 153 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 153 L C 2.314 179.277 176.870 0.154 0.000 1.105 153 L CA 0.893 55.856 54.840 0.204 0.000 0.775 153 L CB -0.518 41.623 42.059 0.138 0.000 0.913 153 L HN 0.195 nan 8.230 nan 0.000 0.440 154 S N -0.520 115.242 115.700 0.103 0.000 2.474 154 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 154 S C 2.133 176.809 174.600 0.128 0.000 0.997 154 S CA 1.225 59.479 58.200 0.089 0.000 0.949 154 S CB -0.191 63.046 63.200 0.062 0.000 0.766 154 S HN 0.629 nan 8.310 nan 0.000 0.517 155 S N 1.124 116.930 115.700 0.177 0.000 2.515 155 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 155 S C 1.337 176.047 174.600 0.183 0.000 0.987 155 S CA 0.717 59.030 58.200 0.190 0.000 0.936 155 S CB -0.296 63.051 63.200 0.246 0.000 0.766 155 S HN 0.469 nan 8.310 nan 0.000 0.528 156 V N -3.164 116.856 119.914 0.178 0.000 3.253 156 V HA 0.795 4.915 4.120 -0.000 0.000 0.320 156 V C 0.645 176.788 176.094 0.081 0.000 1.442 156 V CA -0.085 62.276 62.300 0.102 0.000 1.097 156 V CB -0.432 31.402 31.823 0.019 0.000 1.008 156 V HN 0.725 nan 8.190 nan 0.000 0.463 157 G N 0.275 109.141 108.800 0.109 0.000 2.350 157 G HA2 0.238 4.198 3.960 -0.000 0.000 0.276 157 G HA3 0.238 4.198 3.960 -0.000 0.000 0.276 157 G C -1.273 173.729 174.900 0.170 0.000 1.313 157 G CA -0.345 44.834 45.100 0.131 0.000 0.903 157 G HN 0.423 nan 8.290 nan 0.000 0.490 158 F N 0.650 120.633 119.950 0.054 0.000 2.484 158 F HA 0.605 5.132 4.527 -0.000 0.000 0.360 158 F C 0.470 176.318 175.800 0.081 0.000 1.101 158 F CA -0.304 57.729 58.000 0.055 0.000 1.251 158 F CB 0.842 39.862 39.000 0.033 0.000 1.132 158 F HN 0.649 nan 8.300 nan 0.000 0.570 159 C N 6.043 124.888 119.300 -0.759 0.000 2.701 159 C HA 0.747 5.207 4.460 -0.000 0.000 0.336 159 C C -0.754 173.841 174.990 -0.659 0.000 1.123 159 C CA -0.048 58.646 59.018 -0.540 0.000 1.326 159 C CB 0.868 28.542 27.740 -0.110 0.000 1.833 159 C HN 1.062 nan 8.230 nan 0.000 0.473 160 T N 3.129 117.404 114.554 -0.466 0.000 2.894 160 T HA 0.387 4.737 4.350 -0.000 0.000 0.309 160 T C -1.317 173.152 174.700 -0.385 0.000 1.208 160 T CA -0.237 61.676 62.100 -0.311 0.000 1.016 160 T CB 1.666 70.357 68.868 -0.295 0.000 1.192 160 T HN 0.883 nan 8.240 nan 0.000 0.491 161 E N 1.830 121.707 120.200 -0.538 0.000 2.354 161 E HA 0.526 4.876 4.350 -0.000 0.000 0.269 161 E C -0.372 175.986 176.600 -0.403 0.000 1.036 161 E CA -0.538 55.336 56.400 -0.875 0.000 0.876 161 E CB 0.744 30.055 29.700 -0.648 0.000 1.009 161 E HN 0.511 nan 8.360 nan 0.000 0.416 162 V N 0.602 120.303 119.914 -0.355 0.000 3.130 162 V HA 0.467 4.587 4.120 -0.000 0.000 0.310 162 V C -0.468 175.545 176.094 -0.135 0.000 1.158 162 V CA -1.162 61.035 62.300 -0.172 0.000 1.029 162 V CB 1.820 33.581 31.823 -0.103 0.000 1.057 162 V HN 0.568 nan 8.190 nan 0.000 0.436 163 E N 1.185 121.337 120.200 -0.079 0.000 2.384 163 E HA 0.075 4.425 4.350 -0.000 0.000 0.266 163 E C 0.853 177.429 176.600 -0.041 0.000 1.012 163 E CA 0.469 56.837 56.400 -0.054 0.000 0.901 163 E CB 1.316 30.995 29.700 -0.035 0.000 0.967 163 E HN 0.947 nan 8.360 nan 0.000 0.435 164 E N 2.135 122.317 120.200 -0.031 0.000 2.160 164 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 164 E C 0.849 177.445 176.600 -0.007 0.000 0.991 164 E CA 1.384 57.775 56.400 -0.015 0.000 0.810 164 E CB 0.225 29.919 29.700 -0.009 0.000 0.742 164 E HN 0.449 nan 8.360 nan 0.000 0.466 165 D N -0.027 120.368 120.400 -0.009 0.000 2.378 165 D HA -0.158 4.482 4.640 -0.000 0.000 0.222 165 D C 1.658 177.958 176.300 0.000 0.000 0.980 165 D CA 0.496 54.494 54.000 -0.003 0.000 0.907 165 D CB -0.305 40.493 40.800 -0.004 0.000 0.899 165 D HN 0.337 nan 8.370 nan 0.000 0.527 166 L N -0.277 120.945 121.223 -0.003 0.000 2.567 166 L HA 0.209 4.549 4.340 -0.000 0.000 0.225 166 L C 2.233 179.109 176.870 0.011 0.000 1.119 166 L CA -0.012 54.830 54.840 0.003 0.000 0.871 166 L CB -0.062 41.996 42.059 -0.001 0.000 1.036 166 L HN -0.024 nan 8.230 nan 0.000 0.459 167 I N 0.095 120.672 120.570 0.012 0.000 2.353 167 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 167 I C 1.921 178.055 176.117 0.028 0.000 1.119 167 I CA 1.011 62.324 61.300 0.022 0.000 1.417 167 I CB -0.224 37.791 38.000 0.025 0.000 1.078 167 I HN 0.239 nan 8.210 nan 0.000 0.421 168 D N 1.362 121.778 120.400 0.026 0.000 2.144 168 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 168 D C 2.254 178.572 176.300 0.031 0.000 0.984 168 D CA 1.540 55.558 54.000 0.029 0.000 0.834 168 D CB -0.124 40.691 40.800 0.026 0.000 0.955 168 D HN 0.345 nan 8.370 nan 0.000 0.465 169 A N 0.524 123.360 122.820 0.027 0.000 1.930 169 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 169 A C 2.505 180.110 177.584 0.035 0.000 1.175 169 A CA 0.949 53.003 52.037 0.029 0.000 0.627 169 A CB -0.639 18.374 19.000 0.022 0.000 0.815 169 A HN 0.140 nan 8.150 nan 0.000 0.443 170 V N 0.082 120.016 119.914 0.034 0.000 2.407 170 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 170 V C 2.727 178.844 176.094 0.037 0.000 1.055 170 V CA 2.443 64.767 62.300 0.040 0.000 1.049 170 V CB -1.333 30.518 31.823 0.047 0.000 0.662 170 V HN 0.621 nan 8.190 nan 0.000 0.455 171 T N 0.523 115.098 114.554 0.036 0.000 2.720 171 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 171 T C 1.914 176.630 174.700 0.027 0.000 1.037 171 T CA 1.623 63.741 62.100 0.029 0.000 1.144 171 T CB -0.684 68.204 68.868 0.034 0.000 0.864 171 T HN 0.620 nan 8.240 nan 0.000 0.444 172 G N 0.552 109.382 108.800 0.050 0.000 2.443 172 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.219 172 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.219 172 G C 1.406 176.387 174.900 0.135 0.000 1.131 172 G CA 0.593 45.747 45.100 0.090 0.000 0.775 172 G HN 0.383 nan 8.290 nan 0.000 0.547 173 L N 0.908 122.182 121.223 0.085 0.000 2.327 173 L HA 0.223 4.563 4.340 -0.000 0.000 0.192 173 L C 2.906 179.789 176.870 0.023 0.000 1.158 173 L CA 2.366 57.263 54.840 0.095 0.000 0.813 173 L CB -0.529 41.565 42.059 0.059 0.000 1.021 173 L HN 0.187 nan 8.230 nan 0.000 0.481 174 S N -1.162 114.540 115.700 0.002 0.000 2.458 174 S HA 0.122 4.592 4.470 -0.000 0.000 0.223 174 S C 1.924 176.488 174.600 -0.059 0.000 1.019 174 S CA 0.269 58.454 58.200 -0.025 0.000 0.937 174 S CB -0.874 62.339 63.200 0.023 0.000 0.788 174 S HN 0.453 nan 8.310 nan 0.000 0.511 175 G N 1.766 110.540 108.800 -0.045 0.000 2.414 175 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.215 175 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.215 175 G C 1.536 176.359 174.900 -0.129 0.000 1.188 175 G CA 0.955 46.023 45.100 -0.052 0.000 0.783 175 G HN 0.571 nan 8.290 nan 0.000 0.537 176 S N 0.674 116.252 115.700 -0.204 0.000 2.470 176 S HA 0.074 4.544 4.470 -0.000 0.000 0.225 176 S C 2.447 176.515 174.600 -0.885 0.000 1.006 176 S CA 0.733 58.680 58.200 -0.421 0.000 0.934 176 S CB -0.228 62.776 63.200 -0.327 0.000 0.778 176 S HN 0.538 nan 8.310 nan 0.000 0.517 177 G N 3.168 111.561 108.800 -0.679 0.000 2.556 177 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 177 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 177 G C -0.792 173.815 174.900 -0.488 0.000 1.156 177 G CA 1.104 45.867 45.100 -0.562 0.000 0.766 177 G HN 0.427 nan 8.290 nan 0.000 0.583 178 P HA -0.078 nan 4.420 nan 0.000 0.216 178 P C 2.201 179.018 177.300 -0.806 0.000 1.153 178 P CA 2.063 64.781 63.100 -0.637 0.000 0.858 178 P CB -0.231 31.227 31.700 -0.404 0.000 0.789 179 A N -1.365 121.223 122.820 -0.387 0.000 1.933 179 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 179 A C 1.960 179.543 177.584 -0.002 0.000 1.175 179 A CA 1.504 53.496 52.037 -0.074 0.000 0.628 179 A CB -1.849 17.145 19.000 -0.010 0.000 0.814 179 A HN 0.118 nan 8.150 nan 0.000 0.444 180 Y N -0.083 120.163 120.300 -0.090 0.000 2.181 180 Y HA -0.061 4.489 4.550 -0.000 0.000 0.288 180 Y C 2.926 178.777 175.900 -0.082 0.000 1.146 180 Y CA 0.183 58.241 58.100 -0.070 0.000 1.164 180 Y CB -1.431 36.979 38.460 -0.083 0.000 0.982 180 Y HN 0.308 nan 8.280 nan 0.000 0.515 181 A N 0.107 122.896 122.820 -0.051 0.000 1.902 181 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 181 A C 1.982 179.539 177.584 -0.046 0.000 1.181 181 A CA 1.622 53.590 52.037 -0.115 0.000 0.623 181 A CB -1.252 17.581 19.000 -0.277 0.000 0.818 181 A HN 0.328 nan 8.150 nan 0.000 0.443 182 F N 0.761 120.743 119.950 0.054 0.000 2.171 182 F HA -0.101 4.426 4.527 0.000 0.000 0.300 182 F C 2.722 178.555 175.800 0.054 0.000 1.090 182 F CA 1.470 59.496 58.000 0.042 0.000 1.293 182 F CB -1.480 37.535 39.000 0.024 0.000 1.013 182 F HN 0.126 nan 8.300 nan 0.000 0.486 183 T N 0.086 114.779 114.554 0.231 0.000 2.708 183 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 183 T C 2.341 177.122 174.700 0.135 0.000 1.037 183 T CA 1.441 63.639 62.100 0.162 0.000 1.146 183 T CB -0.705 68.251 68.868 0.147 0.000 0.865 183 T HN 0.279 nan 8.240 nan 0.000 0.435 184 A N 1.161 124.061 122.820 0.133 0.000 1.902 184 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 184 A C 2.305 179.957 177.584 0.114 0.000 1.181 184 A CA 1.227 53.342 52.037 0.130 0.000 0.623 184 A CB -0.838 18.244 19.000 0.137 0.000 0.818 184 A HN 0.476 nan 8.150 nan 0.000 0.443 185 L N -0.776 120.520 121.223 0.122 0.000 2.093 185 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 185 L C 2.379 179.306 176.870 0.096 0.000 1.085 185 L CA 1.532 56.439 54.840 0.112 0.000 0.755 185 L CB -0.515 41.630 42.059 0.145 0.000 0.904 185 L HN 0.384 nan 8.230 nan 0.000 0.435 186 D N 0.134 120.597 120.400 0.105 0.000 2.117 186 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 186 D C 2.141 178.478 176.300 0.062 0.000 0.987 186 D CA 1.457 55.503 54.000 0.077 0.000 0.829 186 D CB 0.176 41.023 40.800 0.079 0.000 0.961 186 D HN 0.244 nan 8.370 nan 0.000 0.460 187 A N 0.034 122.896 122.820 0.070 0.000 1.873 187 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 187 A C 2.479 180.091 177.584 0.047 0.000 1.186 187 A CA 0.933 53.005 52.037 0.059 0.000 0.616 187 A CB -0.841 18.202 19.000 0.073 0.000 0.823 187 A HN 0.336 nan 8.150 nan 0.000 0.442 188 L N -0.613 120.641 121.223 0.052 0.000 2.042 188 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 188 L C 3.104 179.992 176.870 0.030 0.000 1.076 188 L CA 1.145 56.007 54.840 0.037 0.000 0.749 188 L CB -0.501 41.583 42.059 0.042 0.000 0.893 188 L HN 0.451 nan 8.230 nan 0.000 0.432 189 A N -0.335 122.507 122.820 0.037 0.000 1.902 189 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 189 A C 1.937 179.534 177.584 0.022 0.000 1.181 189 A CA 1.986 54.040 52.037 0.029 0.000 0.623 189 A CB -0.542 18.478 19.000 0.033 0.000 0.818 189 A HN 0.354 nan 8.150 nan 0.000 0.443 190 D N -0.285 120.130 120.400 0.025 0.000 2.149 190 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 190 D C 2.070 178.378 176.300 0.014 0.000 0.990 190 D CA 1.480 55.492 54.000 0.019 0.000 0.839 190 D CB -0.671 40.143 40.800 0.023 0.000 0.948 190 D HN 0.441 nan 8.370 nan 0.000 0.460 191 G N 0.334 109.143 108.800 0.014 0.000 2.421 191 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 191 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 191 G C 1.722 176.625 174.900 0.005 0.000 1.171 191 G CA 1.092 46.196 45.100 0.007 0.000 0.775 191 G HN 0.400 nan 8.290 nan 0.000 0.543 192 G N 0.450 109.255 108.800 0.007 0.000 2.446 192 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 192 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 192 G C 1.796 176.699 174.900 0.005 0.000 1.168 192 G CA 1.282 46.385 45.100 0.006 0.000 0.771 192 G HN 0.321 nan 8.290 nan 0.000 0.551 193 V N 0.834 120.752 119.914 0.007 0.000 2.343 193 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 193 V C 2.687 178.784 176.094 0.004 0.000 1.051 193 V CA 2.250 64.554 62.300 0.006 0.000 1.036 193 V CB -0.426 31.401 31.823 0.007 0.000 0.654 193 V HN 0.418 nan 8.190 nan 0.000 0.451 194 K N -0.478 119.925 120.400 0.004 0.000 2.103 194 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 194 K C 1.817 178.417 176.600 -0.000 0.000 1.048 194 K CA 1.495 57.783 56.287 0.002 0.000 0.930 194 K CB -0.075 32.426 32.500 0.002 0.000 0.716 194 K HN 0.282 nan 8.250 nan 0.000 0.444 195 M N -0.759 118.840 119.600 -0.001 0.000 2.561 195 M HA 0.143 4.623 4.480 -0.000 0.000 0.238 195 M C 1.032 177.331 176.300 -0.003 0.000 1.131 195 M CA 0.784 56.082 55.300 -0.003 0.000 1.046 195 M CB 0.412 33.009 32.600 -0.005 0.000 1.532 195 M HN 0.448 nan 8.290 nan 0.000 0.497 196 G N 0.357 109.157 108.800 -0.001 0.000 2.205 196 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.180 196 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.180 196 G C -0.015 174.885 174.900 0.000 0.000 1.004 196 G CA -0.570 44.529 45.100 -0.001 0.000 0.670 196 G HN 0.382 nan 8.290 nan 0.000 0.496 197 L N 1.570 122.794 121.223 0.001 0.000 2.371 197 L HA 0.409 4.749 4.340 -0.000 0.000 0.272 197 L C -1.699 175.173 176.870 0.003 0.000 1.124 197 L CA -1.958 52.883 54.840 0.002 0.000 0.816 197 L CB 0.624 42.685 42.059 0.004 0.000 1.129 197 L HN -0.099 nan 8.230 nan 0.000 0.448 198 P HA 0.038 nan 4.420 nan 0.000 0.266 198 P C 0.086 177.389 177.300 0.005 0.000 1.195 198 P CA -0.327 62.775 63.100 0.003 0.000 0.768 198 P CB 0.642 32.343 31.700 0.003 0.000 0.838 199 R N 3.999 124.502 120.500 0.005 0.000 2.083 199 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 199 R C 2.153 178.458 176.300 0.008 0.000 1.137 199 R CA 1.894 57.998 56.100 0.007 0.000 0.951 199 R CB -0.729 29.575 30.300 0.006 0.000 0.851 199 R HN 0.344 nan 8.270 nan 0.000 0.434 200 R N -0.259 120.245 120.500 0.006 0.000 2.083 200 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 200 R C 2.135 178.440 176.300 0.009 0.000 1.137 200 R CA 1.823 57.927 56.100 0.006 0.000 0.951 200 R CB -0.518 29.784 30.300 0.004 0.000 0.851 200 R HN 0.331 nan 8.270 nan 0.000 0.434 201 L N 0.775 122.003 121.223 0.008 0.000 2.017 201 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 201 L C 2.324 179.201 176.870 0.012 0.000 1.073 201 L CA 2.172 57.017 54.840 0.009 0.000 0.745 201 L CB -0.712 41.351 42.059 0.006 0.000 0.894 201 L HN 0.272 nan 8.230 nan 0.000 0.432 202 A N -1.126 121.702 122.820 0.012 0.000 1.883 202 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 202 A C 2.278 179.874 177.584 0.021 0.000 1.186 202 A CA 2.217 54.263 52.037 0.015 0.000 0.624 202 A CB -1.197 17.812 19.000 0.014 0.000 0.822 202 A HN 0.316 nan 8.150 nan 0.000 0.444 203 V N -0.096 119.831 119.914 0.022 0.000 2.295 203 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 203 V C 2.680 178.793 176.094 0.032 0.000 1.049 203 V CA 2.446 64.763 62.300 0.030 0.000 1.024 203 V CB -0.816 31.022 31.823 0.025 0.000 0.648 203 V HN 0.667 nan 8.190 nan 0.000 0.447 204 R N 0.272 120.787 120.500 0.024 0.000 2.073 204 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 204 R C 2.100 178.414 176.300 0.024 0.000 1.134 204 R CA 1.831 57.945 56.100 0.024 0.000 0.952 204 R CB -0.689 29.622 30.300 0.017 0.000 0.850 204 R HN 0.469 nan 8.270 nan 0.000 0.433 205 L N -0.766 120.470 121.223 0.021 0.000 2.056 205 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 205 L C 2.432 179.316 176.870 0.023 0.000 1.078 205 L CA 1.398 56.250 54.840 0.019 0.000 0.749 205 L CB -0.850 41.218 42.059 0.014 0.000 0.901 205 L HN 0.503 nan 8.230 nan 0.000 0.433 206 G N -0.362 108.454 108.800 0.028 0.000 2.421 206 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 206 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 206 G C 1.770 176.696 174.900 0.043 0.000 1.171 206 G CA 0.818 45.939 45.100 0.035 0.000 0.775 206 G HN 0.457 nan 8.290 nan 0.000 0.543 207 A N 0.130 122.979 122.820 0.049 0.000 1.902 207 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 207 A C 2.322 179.932 177.584 0.044 0.000 1.181 207 A CA 2.276 54.347 52.037 0.057 0.000 0.623 207 A CB -0.479 18.561 19.000 0.066 0.000 0.818 207 A HN 0.409 nan 8.150 nan 0.000 0.443 208 Q N -0.076 119.744 119.800 0.034 0.000 2.084 208 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 208 Q C 2.053 178.068 176.000 0.023 0.000 0.978 208 Q CA 2.143 57.962 55.803 0.026 0.000 0.844 208 Q CB -0.640 28.110 28.738 0.020 0.000 0.898 208 Q HN 0.559 nan 8.270 nan 0.000 0.426 209 A N 0.226 123.060 122.820 0.024 0.000 1.908 209 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 209 A C 2.102 179.701 177.584 0.025 0.000 1.181 209 A CA 1.587 53.637 52.037 0.022 0.000 0.627 209 A CB -0.802 18.210 19.000 0.021 0.000 0.818 209 A HN 0.460 nan 8.150 nan 0.000 0.445 210 L N -1.208 120.033 121.223 0.031 0.000 2.044 210 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 210 L C 2.655 179.541 176.870 0.027 0.000 1.075 210 L CA 1.392 56.252 54.840 0.032 0.000 0.747 210 L CB -0.629 41.453 42.059 0.038 0.000 0.903 210 L HN 0.521 nan 8.230 nan 0.000 0.435 211 L N 0.028 121.268 121.223 0.028 0.000 2.012 211 L HA -0.145 4.194 4.340 -0.000 0.000 0.210 211 L C 2.407 179.290 176.870 0.023 0.000 1.073 211 L CA 1.945 56.801 54.840 0.027 0.000 0.748 211 L CB -0.627 41.450 42.059 0.030 0.000 0.891 211 L HN 0.210 nan 8.230 nan 0.000 0.431 212 G N -1.180 107.631 108.800 0.018 0.000 2.418 212 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 212 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 212 G C 1.600 176.509 174.900 0.015 0.000 1.158 212 G CA 0.719 45.826 45.100 0.011 0.000 0.771 212 G HN 0.600 nan 8.290 nan 0.000 0.545 213 A N 1.291 124.122 122.820 0.018 0.000 1.877 213 A HA 0.258 4.578 4.320 -0.000 0.000 0.216 213 A C 2.853 180.449 177.584 0.020 0.000 1.186 213 A CA 2.341 54.390 52.037 0.019 0.000 0.620 213 A CB -0.944 18.069 19.000 0.022 0.000 0.822 213 A HN 0.815 nan 8.150 nan 0.000 0.443 214 A N -0.216 122.616 122.820 0.019 0.000 1.883 214 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 214 A C 2.172 179.777 177.584 0.036 0.000 1.186 214 A CA 2.205 54.251 52.037 0.015 0.000 0.624 214 A CB -0.547 18.458 19.000 0.010 0.000 0.822 214 A HN 0.557 nan 8.150 nan 0.000 0.444 215 K N -1.049 119.383 120.400 0.053 0.000 2.026 215 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 215 K C 2.177 178.861 176.600 0.140 0.000 1.048 215 K CA 1.664 58.017 56.287 0.109 0.000 0.929 215 K CB -0.270 32.261 32.500 0.051 0.000 0.713 215 K HN 0.513 nan 8.250 nan 0.000 0.439 216 M N 0.479 120.117 119.600 0.063 0.000 2.073 216 M HA -0.236 4.244 4.480 -0.000 0.000 0.258 216 M C 2.244 178.584 176.300 0.068 0.000 1.070 216 M CA 1.398 56.731 55.300 0.056 0.000 1.103 216 M CB -0.324 32.293 32.600 0.027 0.000 1.321 216 M HN 0.210 nan 8.290 nan 0.000 0.405 217 L N 0.489 121.734 121.223 0.037 0.000 2.046 217 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 217 L C 2.062 178.929 176.870 -0.006 0.000 1.077 217 L CA 1.749 56.592 54.840 0.004 0.000 0.747 217 L CB -0.572 41.472 42.059 -0.025 0.000 0.896 217 L HN 0.268 nan 8.230 nan 0.000 0.432 218 L N -1.425 119.801 121.223 0.005 0.000 2.131 218 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 218 L C 1.791 178.575 176.870 -0.143 0.000 1.092 218 L CA 1.129 55.923 54.840 -0.076 0.000 0.759 218 L CB -0.554 41.460 42.059 -0.075 0.000 0.903 218 L HN 0.392 nan 8.230 nan 0.000 0.435 219 H N -2.187 116.870 119.070 -0.022 0.000 2.551 219 H HA 0.174 4.730 4.556 -0.000 0.000 0.271 219 H C 0.748 176.072 175.328 -0.007 0.000 0.984 219 H CA -0.117 55.925 56.048 -0.010 0.000 1.164 219 H CB 0.478 30.238 29.762 -0.003 0.000 1.437 219 H HN 0.055 nan 8.280 nan 0.000 0.550 220 S N -0.102 115.639 115.700 0.068 0.000 2.651 220 S HA 0.159 4.629 4.470 -0.000 0.000 0.291 220 S C 0.897 175.506 174.600 0.015 0.000 1.141 220 S CA -0.640 57.586 58.200 0.043 0.000 1.027 220 S CB 1.208 64.429 63.200 0.035 0.000 1.043 220 S HN 0.380 nan 8.310 nan 0.000 0.530 221 E N 1.019 121.231 120.200 0.020 0.000 2.481 221 E HA 0.117 4.467 4.350 -0.000 0.000 0.198 221 E C -0.107 176.509 176.600 0.027 0.000 1.027 221 E CA 0.036 56.445 56.400 0.016 0.000 0.900 221 E CB 0.494 30.206 29.700 0.019 0.000 0.993 221 E HN 0.601 nan 8.360 nan 0.000 0.482 222 Q N 0.188 120.007 119.800 0.032 0.000 2.221 222 Q HA 0.147 4.487 4.340 -0.000 0.000 0.242 222 Q C -0.063 175.976 176.000 0.065 0.000 0.940 222 Q CA -0.443 55.393 55.803 0.054 0.000 0.896 222 Q CB 1.349 30.116 28.738 0.049 0.000 1.226 222 Q HN 0.184 nan 8.270 nan 0.000 0.463 223 H N 2.689 121.761 119.070 0.003 0.000 2.707 223 H HA 0.018 4.574 4.556 0.000 0.000 0.359 223 H C -1.611 173.720 175.328 0.006 0.000 1.113 223 H CA -1.482 54.567 56.048 0.002 0.000 1.422 223 H CB 1.171 30.934 29.762 0.002 0.000 1.443 223 H HN 0.479 nan 8.280 nan 0.000 0.591 224 P HA -0.140 nan 4.420 nan 0.000 0.217 224 P C 1.383 178.726 177.300 0.072 0.000 1.148 224 P CA 1.604 64.645 63.100 -0.099 0.000 0.828 224 P CB -0.199 31.392 31.700 -0.182 0.000 0.783 225 G N 0.274 109.254 108.800 0.301 0.000 2.440 225 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 225 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 225 G C 1.764 176.747 174.900 0.139 0.000 1.154 225 G CA 0.953 46.204 45.100 0.252 0.000 0.767 225 G HN 0.289 nan 8.290 nan 0.000 0.552 226 Q N 0.206 120.093 119.800 0.146 0.000 2.119 226 Q HA 0.100 4.440 4.340 -0.000 0.000 0.201 226 Q C 2.490 178.524 176.000 0.056 0.000 0.972 226 Q CA 0.967 56.817 55.803 0.079 0.000 0.847 226 Q CB -0.428 28.355 28.738 0.076 0.000 0.903 226 Q HN 0.502 nan 8.270 nan 0.000 0.433 227 L N 0.255 121.511 121.223 0.055 0.000 2.046 227 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 227 L C 2.573 179.463 176.870 0.033 0.000 1.077 227 L CA 1.548 56.410 54.840 0.036 0.000 0.747 227 L CB -0.646 41.429 42.059 0.027 0.000 0.896 227 L HN 0.284 nan 8.230 nan 0.000 0.432 228 K N 0.474 120.899 120.400 0.041 0.000 2.009 228 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 228 K C 1.643 178.260 176.600 0.030 0.000 1.049 228 K CA 2.115 58.424 56.287 0.036 0.000 0.929 228 K CB -0.100 32.429 32.500 0.047 0.000 0.714 228 K HN 0.238 nan 8.250 nan 0.000 0.440 229 D N 0.736 121.156 120.400 0.032 0.000 2.158 229 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 229 D C 1.594 177.905 176.300 0.019 0.000 0.995 229 D CA 0.982 54.995 54.000 0.022 0.000 0.846 229 D CB -0.380 40.432 40.800 0.021 0.000 0.941 229 D HN 0.283 nan 8.370 nan 0.000 0.456 230 N N -0.132 118.581 118.700 0.021 0.000 2.331 230 N HA -0.065 4.675 4.740 -0.000 0.000 0.180 230 N C 1.809 177.329 175.510 0.015 0.000 1.019 230 N CA 0.221 53.281 53.050 0.017 0.000 0.881 230 N CB -0.015 38.483 38.487 0.018 0.000 0.972 230 N HN 0.119 nan 8.380 nan 0.000 0.435 231 V N 0.186 120.110 119.914 0.017 0.000 2.719 231 V HA 0.008 4.128 4.120 -0.000 0.000 0.252 231 V C 0.603 176.707 176.094 0.016 0.000 1.065 231 V CA 0.875 63.184 62.300 0.015 0.000 1.086 231 V CB -0.276 31.556 31.823 0.015 0.000 0.700 231 V HN 0.102 nan 8.190 nan 0.000 0.467 232 S N 1.385 117.096 115.700 0.017 0.000 3.363 232 S HA 0.243 4.713 4.470 -0.000 0.000 0.267 232 S C 0.511 175.123 174.600 0.020 0.000 1.288 232 S CA -0.272 57.940 58.200 0.020 0.000 0.948 232 S CB 0.101 63.311 63.200 0.016 0.000 1.397 232 S HN 0.473 nan 8.310 nan 0.000 0.493 233 S N 4.563 120.277 115.700 0.023 0.000 2.552 233 S HA 0.132 4.602 4.470 -0.000 0.000 0.289 233 S C -2.126 172.492 174.600 0.030 0.000 1.304 233 S CA -0.827 57.386 58.200 0.022 0.000 1.063 233 S CB -0.244 62.967 63.200 0.019 0.000 0.848 233 S HN 0.379 nan 8.310 nan 0.000 0.499 234 P HA 0.149 nan 4.420 nan 0.000 0.262 234 P C 1.040 178.368 177.300 0.046 0.000 1.182 234 P CA 0.892 64.008 63.100 0.027 0.000 0.761 234 P CB 0.056 31.766 31.700 0.016 0.000 0.795 235 G N 1.975 110.818 108.800 0.071 0.000 2.175 235 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.265 235 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.265 235 G C 0.673 175.673 174.900 0.166 0.000 0.979 235 G CA 0.128 45.307 45.100 0.131 0.000 0.663 235 G HN 0.894 nan 8.290 nan 0.000 0.533 236 G N -1.466 107.414 108.800 0.134 0.000 2.525 236 G HA2 0.708 4.668 3.960 -0.000 0.000 0.287 236 G HA3 0.708 4.668 3.960 -0.000 0.000 0.287 236 G C 1.306 176.271 174.900 0.107 0.000 1.350 236 G CA 0.775 45.923 45.100 0.079 0.000 1.039 236 G HN 1.161 nan 8.290 nan 0.000 0.513 237 A N -1.104 121.730 122.820 0.023 0.000 1.877 237 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 237 A C 2.462 180.088 177.584 0.070 0.000 1.186 237 A CA 2.564 54.607 52.037 0.010 0.000 0.620 237 A CB -1.077 17.914 19.000 -0.015 0.000 0.822 237 A HN 0.559 nan 8.150 nan 0.000 0.443 238 T N -0.049 114.538 114.554 0.056 0.000 2.708 238 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 238 T C 1.831 176.567 174.700 0.060 0.000 1.037 238 T CA 1.574 63.700 62.100 0.043 0.000 1.146 238 T CB -0.336 68.548 68.868 0.026 0.000 0.865 238 T HN 0.335 nan 8.240 nan 0.000 0.435 239 I N 0.756 121.374 120.570 0.080 0.000 2.286 239 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 239 I C 2.029 178.176 176.117 0.051 0.000 1.115 239 I CA 1.422 62.752 61.300 0.050 0.000 1.392 239 I CB -0.419 37.597 38.000 0.027 0.000 1.065 239 I HN 0.264 nan 8.210 nan 0.000 0.418 240 H N 0.182 119.269 119.070 0.030 0.000 2.353 240 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 240 H C 2.233 177.582 175.328 0.034 0.000 1.090 240 H CA 1.836 57.913 56.048 0.048 0.000 1.327 240 H CB -0.477 29.300 29.762 0.026 0.000 1.383 240 H HN 0.416 nan 8.280 nan 0.000 0.508 241 A N 0.407 123.296 122.820 0.117 0.000 1.930 241 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 241 A C 2.338 179.917 177.584 -0.010 0.000 1.175 241 A CA 1.084 53.139 52.037 0.030 0.000 0.627 241 A CB -0.698 18.301 19.000 -0.001 0.000 0.815 241 A HN 0.331 nan 8.150 nan 0.000 0.443 242 L N -1.490 119.735 121.223 0.004 0.000 2.083 242 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 242 L C 2.597 179.493 176.870 0.044 0.000 1.083 242 L CA 1.800 56.632 54.840 -0.012 0.000 0.752 242 L CB -0.749 41.308 42.059 -0.002 0.000 0.899 242 L HN 0.645 nan 8.230 nan 0.000 0.433 243 H N -0.165 118.869 119.070 -0.059 0.000 2.352 243 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 243 H C 2.285 177.587 175.328 -0.044 0.000 1.097 243 H CA 1.777 57.790 56.048 -0.059 0.000 1.311 243 H CB 0.282 29.988 29.762 -0.093 0.000 1.377 243 H HN 0.263 nan 8.280 nan 0.000 0.504 244 V N -0.502 119.391 119.914 -0.034 0.000 2.515 244 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 244 V C 2.345 178.402 176.094 -0.062 0.000 1.058 244 V CA 1.426 63.665 62.300 -0.101 0.000 1.064 244 V CB -0.845 30.927 31.823 -0.086 0.000 0.675 244 V HN 0.343 nan 8.190 nan 0.000 0.461 245 L N -0.155 121.021 121.223 -0.079 0.000 2.017 245 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 245 L C 3.135 180.030 176.870 0.042 0.000 1.073 245 L CA 2.084 56.854 54.840 -0.117 0.000 0.745 245 L CB -0.796 41.047 42.059 -0.361 0.000 0.894 245 L HN 0.322 nan 8.230 nan 0.000 0.432 246 E N -0.108 120.134 120.200 0.069 0.000 2.085 246 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 246 E C 2.344 179.003 176.600 0.098 0.000 0.994 246 E CA 1.403 57.871 56.400 0.114 0.000 0.801 246 E CB -0.266 29.514 29.700 0.132 0.000 0.743 246 E HN 0.361 nan 8.360 nan 0.000 0.453 247 S N 0.092 115.832 115.700 0.067 0.000 2.399 247 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 247 S C 1.831 176.445 174.600 0.023 0.000 1.022 247 S CA 1.076 59.288 58.200 0.021 0.000 0.983 247 S CB -0.204 62.944 63.200 -0.086 0.000 0.803 247 S HN 0.440 nan 8.310 nan 0.000 0.480 248 G N -0.075 108.747 108.800 0.037 0.000 2.985 248 G HA2 0.379 4.339 3.960 -0.000 0.000 0.209 248 G HA3 0.379 4.339 3.960 -0.000 0.000 0.209 248 G C 0.889 175.836 174.900 0.078 0.000 1.165 248 G CA 0.198 45.330 45.100 0.053 0.000 0.776 248 G HN 0.741 nan 8.290 nan 0.000 0.541 249 G N -0.108 108.746 108.800 0.089 0.000 2.249 249 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.273 249 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.273 249 G C 0.749 175.713 174.900 0.107 0.000 1.036 249 G CA 0.462 45.611 45.100 0.081 0.000 0.824 249 G HN 0.473 nan 8.290 nan 0.000 0.504 250 F N 0.757 120.703 119.950 -0.007 0.000 2.085 250 F HA -0.241 4.285 4.527 -0.000 0.000 0.299 250 F C 2.667 178.453 175.800 -0.022 0.000 1.096 250 F CA 2.729 60.721 58.000 -0.013 0.000 1.227 250 F CB -0.177 38.821 39.000 -0.004 0.000 0.983 250 F HN 0.339 nan 8.300 nan 0.000 0.482 251 R N 0.099 120.622 120.500 0.037 0.000 2.073 251 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 251 R C 2.598 178.821 176.300 -0.129 0.000 1.134 251 R CA 1.818 57.869 56.100 -0.081 0.000 0.952 251 R CB -0.932 29.387 30.300 0.031 0.000 0.850 251 R HN 0.496 nan 8.270 nan 0.000 0.433 252 S N 1.317 116.975 115.700 -0.069 0.000 2.383 252 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 252 S C 2.073 176.602 174.600 -0.119 0.000 1.030 252 S CA 1.071 59.228 58.200 -0.072 0.000 1.002 252 S CB -0.526 62.654 63.200 -0.034 0.000 0.829 252 S HN 0.233 nan 8.310 nan 0.000 0.467 253 L N 0.504 121.633 121.223 -0.156 0.000 2.046 253 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 253 L C 2.685 179.391 176.870 -0.274 0.000 1.077 253 L CA 1.209 55.935 54.840 -0.189 0.000 0.747 253 L CB -0.697 41.254 42.059 -0.180 0.000 0.896 253 L HN 0.309 nan 8.230 nan 0.000 0.432 254 L N -0.422 120.584 121.223 -0.363 0.000 2.093 254 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 254 L C 2.472 179.174 176.870 -0.280 0.000 1.085 254 L CA 1.125 55.727 54.840 -0.396 0.000 0.755 254 L CB -0.333 41.471 42.059 -0.426 0.000 0.904 254 L HN 0.187 nan 8.230 nan 0.000 0.435 255 I N -0.137 120.317 120.570 -0.193 0.000 2.226 255 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 255 I C 2.174 178.222 176.117 -0.116 0.000 1.100 255 I CA 1.008 62.234 61.300 -0.123 0.000 1.374 255 I CB -0.457 37.494 38.000 -0.081 0.000 1.057 255 I HN 0.316 nan 8.210 nan 0.000 0.413 256 N N 1.237 119.861 118.700 -0.126 0.000 2.104 256 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 256 N C 1.902 177.341 175.510 -0.117 0.000 1.024 256 N CA 1.717 54.706 53.050 -0.102 0.000 0.853 256 N CB -0.472 37.958 38.487 -0.095 0.000 1.008 256 N HN 0.394 nan 8.380 nan 0.000 0.424 257 A N 0.750 123.444 122.820 -0.210 0.000 1.858 257 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 257 A C 2.521 180.035 177.584 -0.117 0.000 1.190 257 A CA 1.626 53.501 52.037 -0.270 0.000 0.617 257 A CB -0.957 17.598 19.000 -0.743 0.000 0.827 257 A HN 0.094 nan 8.150 nan 0.000 0.443 258 V N 0.291 120.137 119.914 -0.114 0.000 2.332 258 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 258 V C 2.568 178.679 176.094 0.027 0.000 1.055 258 V CA 2.506 64.826 62.300 0.033 0.000 1.038 258 V CB -0.869 30.964 31.823 0.017 0.000 0.651 258 V HN 0.810 nan 8.190 nan 0.000 0.450 259 E N 0.369 120.563 120.200 -0.010 0.000 2.051 259 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 259 E C 2.211 178.817 176.600 0.010 0.000 0.991 259 E CA 1.529 57.928 56.400 -0.002 0.000 0.799 259 E CB -0.279 29.410 29.700 -0.017 0.000 0.748 259 E HN 0.558 nan 8.360 nan 0.000 0.449 260 A N 0.441 123.265 122.820 0.006 0.000 1.898 260 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 260 A C 2.339 179.948 177.584 0.042 0.000 1.181 260 A CA 1.787 53.834 52.037 0.018 0.000 0.620 260 A CB -0.810 18.195 19.000 0.008 0.000 0.819 260 A HN 0.357 nan 8.150 nan 0.000 0.442 261 S N -1.181 114.562 115.700 0.071 0.000 2.355 261 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 261 S C 2.109 176.746 174.600 0.061 0.000 1.031 261 S CA 1.572 59.824 58.200 0.087 0.000 0.993 261 S CB -0.971 62.318 63.200 0.148 0.000 0.859 261 S HN 0.747 nan 8.310 nan 0.000 0.453 262 C N 1.163 120.496 119.300 0.055 0.000 2.413 262 C HA 0.004 4.464 4.460 -0.000 0.000 0.276 262 C C 2.470 177.479 174.990 0.032 0.000 1.236 262 C CA 0.990 60.032 59.018 0.040 0.000 1.735 262 C CB -1.650 26.110 27.740 0.034 0.000 2.031 262 C HN 0.716 nan 8.230 nan 0.000 0.474 263 I N 0.458 121.044 120.570 0.027 0.000 2.179 263 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 263 I C 2.827 178.959 176.117 0.025 0.000 1.088 263 I CA 1.798 63.111 61.300 0.022 0.000 1.357 263 I CB -0.620 37.390 38.000 0.016 0.000 1.051 263 I HN 0.301 nan 8.210 nan 0.000 0.409 264 R N 1.087 121.605 120.500 0.030 0.000 2.091 264 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 264 R C 2.185 178.505 176.300 0.034 0.000 1.136 264 R CA 2.249 58.368 56.100 0.032 0.000 0.959 264 R CB -1.114 29.208 30.300 0.036 0.000 0.856 264 R HN 0.250 nan 8.270 nan 0.000 0.437 265 T N 0.449 115.025 114.554 0.037 0.000 2.684 265 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 265 T C 1.827 176.548 174.700 0.034 0.000 1.036 265 T CA 1.787 63.910 62.100 0.039 0.000 1.148 265 T CB -0.195 68.696 68.868 0.039 0.000 0.863 265 T HN 0.336 nan 8.240 nan 0.000 0.436 266 R N 0.773 121.291 120.500 0.029 0.000 2.096 266 R HA -0.035 4.304 4.340 -0.000 0.000 0.235 266 R C 2.574 178.888 176.300 0.023 0.000 1.127 266 R CA 1.290 57.405 56.100 0.024 0.000 0.968 266 R CB -0.160 30.152 30.300 0.020 0.000 0.861 266 R HN 0.529 nan 8.270 nan 0.000 0.440 267 E N 0.527 120.741 120.200 0.023 0.000 2.106 267 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 267 E C 2.021 178.636 176.600 0.025 0.000 0.984 267 E CA 0.769 57.181 56.400 0.021 0.000 0.806 267 E CB 0.028 29.740 29.700 0.019 0.000 0.750 267 E HN 0.276 nan 8.360 nan 0.000 0.458 268 L N 0.601 121.843 121.223 0.031 0.000 2.027 268 L HA -0.226 4.114 4.340 -0.000 0.000 0.206 268 L C 2.690 179.584 176.870 0.041 0.000 1.074 268 L CA 1.064 55.927 54.840 0.038 0.000 0.745 268 L CB -0.216 41.872 42.059 0.049 0.000 0.898 268 L HN 0.124 nan 8.230 nan 0.000 0.433 269 Q N -0.426 119.397 119.800 0.038 0.000 2.084 269 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 269 Q C 2.374 178.390 176.000 0.026 0.000 0.978 269 Q CA 2.097 57.921 55.803 0.035 0.000 0.844 269 Q CB -0.311 28.446 28.738 0.031 0.000 0.898 269 Q HN 0.278 nan 8.270 nan 0.000 0.426 270 S N -1.411 114.302 115.700 0.022 0.000 2.370 270 S HA -0.252 4.218 4.470 -0.000 0.000 0.226 270 S C 2.162 176.772 174.600 0.017 0.000 1.033 270 S CA 2.278 60.488 58.200 0.017 0.000 1.011 270 S CB -0.401 62.808 63.200 0.015 0.000 0.852 270 S HN 0.615 nan 8.310 nan 0.000 0.457 271 M N 0.870 120.482 119.600 0.020 0.000 2.175 271 M HA 0.347 4.827 4.480 -0.000 0.000 0.264 271 M C 2.458 178.772 176.300 0.024 0.000 1.063 271 M CA 1.989 57.301 55.300 0.020 0.000 1.119 271 M CB -2.210 30.403 32.600 0.021 0.000 1.377 271 M HN 0.592 nan 8.290 nan 0.000 0.415 272 A N 0.255 123.093 122.820 0.031 0.000 1.877 272 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 272 A C 1.357 178.950 177.584 0.014 0.000 1.186 272 A CA 1.439 53.495 52.037 0.032 0.000 0.620 272 A CB -0.562 18.464 19.000 0.044 0.000 0.822 272 A HN 0.653 nan 8.150 nan 0.000 0.443 273 D N 0.000 120.408 120.400 0.013 0.000 6.856 273 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 273 D CA 0.000 54.003 54.000 0.006 0.000 0.868 273 D CB 0.000 40.804 40.800 0.007 0.000 0.688 273 D HN 0.000 nan 8.370 nan 0.000 0.683