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 2gge_1_D DATA FIRST_RESID 2 DATA SEQUENCE ALVKIVRIET FPLFHRLEKP YGDANGFKRY RTCYLIRIIT ESGIDGWGEC DATA SEQUENCE VDWLPALHVG FTKRIIPFLL GKQAGSRLSL VRTIQKWHQR AASAVSMALT DATA SEQUENCE EIAAKAADCS VCELWGGRYR EEIPVYASFQ SYSDSPQWIS RSVSNVEAQL DATA SEQUENCE KKGFEQIKVK IGGTSFKEDV RHINALQHTA GSSITMILDA NQSYDAAAAF DATA SEQUENCE KWERYFSEWT NIGWLEEPLP FDQPQDYAML RSRLSVPVAG GENMKGPAQY DATA SEQUENCE VPLLSQRCLD IIQPDVMHVN GIDEFRDCLQ LARYFGVRAS AHAYDGSLSR DATA SEQUENCE LYALFAQACL PPWSKMKNDH IEPIEWDVME NPFTDLVSLQ PSKGMVHIPK DATA SEQUENCE GKGIGTEINM EIVNRYKWDG SAYEGH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.011 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.010 19.000 0.016 0.000 0.831 3 L N 0.762 121.990 121.223 0.007 0.000 2.791 3 L HA 0.184 4.551 4.340 0.045 0.000 0.239 3 L C 0.251 177.122 176.870 0.002 0.000 1.203 3 L CA -0.245 54.597 54.840 0.004 0.000 1.002 3 L CB 0.550 42.611 42.059 0.003 0.000 1.295 3 L HN 0.377 nan 8.230 nan 0.000 0.504 4 V N 0.622 120.538 119.914 0.004 0.000 2.788 4 V HA -0.064 4.083 4.120 0.045 0.000 0.307 4 V C 0.579 176.671 176.094 -0.003 0.000 1.069 4 V CA 0.311 62.612 62.300 0.002 0.000 1.173 4 V CB 0.280 32.107 31.823 0.005 0.000 0.925 4 V HN 0.314 nan 8.190 nan 0.000 0.492 5 K N 3.461 123.857 120.400 -0.008 0.000 2.156 5 K HA 0.600 4.947 4.320 0.045 0.000 0.250 5 K C -0.590 176.000 176.600 -0.016 0.000 0.955 5 K CA -0.847 55.431 56.287 -0.016 0.000 0.855 5 K CB 1.921 34.409 32.500 -0.020 0.000 1.101 5 K HN 0.499 nan 8.250 nan 0.000 0.434 6 I N 2.613 123.168 120.570 -0.024 0.000 2.496 6 I HA -0.066 4.131 4.170 0.045 0.000 0.285 6 I C 1.252 177.356 176.117 -0.022 0.000 1.080 6 I CA 0.047 61.334 61.300 -0.021 0.000 1.404 6 I CB 0.859 38.846 38.000 -0.023 0.000 1.403 6 I HN 0.490 nan 8.210 nan 0.000 0.539 7 V N 2.698 122.602 119.914 -0.018 0.000 3.572 7 V HA 0.420 4.567 4.120 0.045 0.000 0.260 7 V C 0.492 176.576 176.094 -0.015 0.000 1.324 7 V CA -0.080 62.211 62.300 -0.016 0.000 1.068 7 V CB 0.128 31.944 31.823 -0.012 0.000 0.837 7 V HN 0.830 nan 8.190 nan 0.000 0.450 8 R N 0.002 120.491 120.500 -0.019 0.000 2.561 8 R HA 0.706 5.072 4.340 0.045 0.000 0.266 8 R C -2.240 174.037 176.300 -0.038 0.000 1.091 8 R CA -0.618 55.467 56.100 -0.025 0.000 0.927 8 R CB 2.189 32.474 30.300 -0.026 0.000 1.240 8 R HN 0.360 nan 8.270 nan 0.000 0.449 9 I N 3.021 123.567 120.570 -0.041 0.000 2.534 9 I HA 0.335 4.532 4.170 0.045 0.000 0.288 9 I C -0.623 175.430 176.117 -0.106 0.000 1.077 9 I CA -0.780 60.481 61.300 -0.064 0.000 1.051 9 I CB 2.380 40.377 38.000 -0.005 0.000 1.234 9 I HN 0.558 nan 8.210 nan 0.000 0.425 10 E N 3.828 123.927 120.200 -0.167 0.000 2.207 10 E HA 0.623 5.000 4.350 0.045 0.000 0.270 10 E C -0.764 175.595 176.600 -0.402 0.000 0.927 10 E CA -0.785 55.447 56.400 -0.279 0.000 0.799 10 E CB 2.571 32.142 29.700 -0.215 0.000 1.172 10 E HN 0.643 nan 8.360 nan 0.000 0.404 11 T N -1.285 112.869 114.554 -0.666 0.000 2.900 11 T HA 0.654 5.031 4.350 0.045 0.000 0.295 11 T C -0.788 173.364 174.700 -0.914 0.000 1.044 11 T CA -0.794 60.944 62.100 -0.604 0.000 0.995 11 T CB 0.579 69.261 68.868 -0.310 0.000 1.072 11 T HN 0.358 nan 8.240 nan 0.000 0.473 12 F N 2.122 121.777 119.950 -0.492 0.000 2.872 12 F HA 0.364 4.918 4.527 0.045 0.000 0.365 12 F C -2.533 172.988 175.800 -0.465 0.000 1.296 12 F CA -1.959 55.860 58.000 -0.303 0.000 1.199 12 F CB 1.724 40.677 39.000 -0.078 0.000 1.687 12 F HN 0.356 nan 8.300 nan 0.000 0.604 13 P HA 0.257 nan 4.420 nan 0.000 0.271 13 P C -0.684 176.641 177.300 0.041 0.000 1.216 13 P CA 0.173 63.141 63.100 -0.221 0.000 0.771 13 P CB 1.731 33.431 31.700 -0.000 0.000 0.864 14 L N 3.459 124.670 121.223 -0.020 0.000 2.371 14 L HA 0.667 5.034 4.340 0.045 0.000 0.262 14 L C -0.469 176.523 176.870 0.202 0.000 1.006 14 L CA -0.906 53.995 54.840 0.102 0.000 0.818 14 L CB 2.133 44.071 42.059 -0.202 0.000 1.354 14 L HN 0.317 nan 8.230 nan 0.000 0.415 15 F N 1.224 121.415 119.950 0.400 0.000 2.635 15 F HA 0.511 5.065 4.527 0.046 0.000 0.314 15 F C -1.239 174.899 175.800 0.563 0.000 1.119 15 F CA -0.379 57.858 58.000 0.395 0.000 1.000 15 F CB 1.631 40.809 39.000 0.296 0.000 1.278 15 F HN 0.576 nan 8.300 nan 0.000 0.446 16 H N 4.666 123.557 119.070 -0.298 0.000 2.934 16 H HA 0.405 4.988 4.556 0.045 0.000 0.340 16 H C -1.404 173.676 175.328 -0.412 0.000 1.008 16 H CA -0.777 55.184 56.048 -0.146 0.000 1.317 16 H CB 1.244 30.769 29.762 -0.396 0.000 1.670 16 H HN 0.822 nan 8.280 nan 0.000 0.516 17 R N 5.306 125.478 120.500 -0.546 0.000 2.390 17 R HA 0.309 4.676 4.340 0.045 0.000 0.291 17 R C -0.680 175.237 176.300 -0.638 0.000 1.070 17 R CA -0.585 55.292 56.100 -0.372 0.000 1.014 17 R CB 0.526 30.847 30.300 0.034 0.000 1.007 17 R HN 0.675 nan 8.270 nan 0.000 0.466 18 L N 4.609 125.595 121.223 -0.395 0.000 2.410 18 L HA 0.016 4.383 4.340 0.045 0.000 0.273 18 L C 1.781 178.558 176.870 -0.155 0.000 1.144 18 L CA 0.231 54.896 54.840 -0.292 0.000 0.863 18 L CB 1.085 42.969 42.059 -0.292 0.000 1.140 18 L HN 0.865 nan 8.230 nan 0.000 0.463 19 E N 3.991 124.155 120.200 -0.060 0.000 2.085 19 E HA -0.140 4.237 4.350 0.045 0.000 0.194 19 E C -0.142 176.457 176.600 -0.000 0.000 0.994 19 E CA 1.315 57.717 56.400 0.003 0.000 0.801 19 E CB 0.363 30.102 29.700 0.066 0.000 0.743 19 E HN 0.532 nan 8.360 nan 0.000 0.453 20 K N 1.362 121.768 120.400 0.011 0.000 2.471 20 K HA 0.384 4.731 4.320 0.045 0.000 0.252 20 K C -2.648 173.917 176.600 -0.059 0.000 0.938 20 K CA -2.326 53.961 56.287 -0.001 0.000 0.796 20 K CB 2.142 34.679 32.500 0.063 0.000 1.161 20 K HN -0.017 nan 8.250 nan 0.000 0.425 21 P HA 0.105 nan 4.420 nan 0.000 0.274 21 P C -1.349 175.931 177.300 -0.033 0.000 1.237 21 P CA -0.133 62.833 63.100 -0.224 0.000 0.793 21 P CB 0.226 31.810 31.700 -0.193 0.000 0.977 22 Y N -2.304 118.115 120.300 0.198 0.000 2.625 22 Y HA 0.870 5.448 4.550 0.047 0.000 0.338 22 Y C -0.097 176.000 175.900 0.329 0.000 1.123 22 Y CA -1.312 56.958 58.100 0.284 0.000 1.046 22 Y CB 1.122 39.698 38.460 0.195 0.000 1.299 22 Y HN 0.673 nan 8.280 nan 0.000 0.464 23 G N 0.067 109.175 108.800 0.514 0.000 2.600 23 G HA2 0.529 4.516 3.960 0.045 0.000 0.293 23 G HA3 0.529 4.516 3.960 0.045 0.000 0.293 23 G C -2.158 172.830 174.900 0.147 0.000 1.408 23 G CA -0.554 44.675 45.100 0.214 0.000 0.782 23 G HN 0.867 nan 8.290 nan 0.000 0.482 24 D N -1.808 118.619 120.400 0.044 0.000 2.784 24 D HA 0.617 5.283 4.640 0.045 0.000 0.256 24 D C 1.494 177.825 176.300 0.052 0.000 1.129 24 D CA 0.235 54.307 54.000 0.120 0.000 1.102 24 D CB 0.618 41.411 40.800 -0.012 0.000 1.330 24 D HN 0.728 nan 8.370 nan 0.000 0.626 25 A N -0.637 122.213 122.820 0.050 0.000 2.070 25 A HA -0.148 4.199 4.320 0.045 0.000 0.220 25 A C 1.562 179.060 177.584 -0.143 0.000 1.159 25 A CA 1.131 53.120 52.037 -0.079 0.000 0.656 25 A CB -0.916 18.045 19.000 -0.066 0.000 0.800 25 A HN 0.491 nan 8.150 nan 0.000 0.453 26 N N -0.311 118.321 118.700 -0.114 0.000 2.457 26 N HA 0.183 4.950 4.740 0.045 0.000 0.180 26 N C 0.952 176.373 175.510 -0.148 0.000 1.050 26 N CA 1.182 54.167 53.050 -0.108 0.000 0.906 26 N CB 0.181 38.625 38.487 -0.071 0.000 0.968 26 N HN 0.643 nan 8.380 nan 0.000 0.445 27 G N -0.158 108.501 108.800 -0.236 0.000 2.334 27 G HA2 -0.022 3.965 3.960 0.045 0.000 0.315 27 G HA3 -0.022 3.965 3.960 0.045 0.000 0.315 27 G C -1.574 173.105 174.900 -0.367 0.000 1.284 27 G CA -1.000 43.890 45.100 -0.350 0.000 0.985 27 G HN -0.012 nan 8.290 nan 0.000 0.504 28 F N 1.484 121.401 119.950 -0.054 0.000 2.427 28 F HA 0.570 5.124 4.527 0.045 0.000 0.352 28 F C 1.136 176.878 175.800 -0.097 0.000 1.100 28 F CA -0.166 57.801 58.000 -0.055 0.000 1.191 28 F CB 1.436 40.398 39.000 -0.063 0.000 1.128 28 F HN 0.304 nan 8.300 nan 0.000 0.533 29 K N 2.902 123.333 120.400 0.052 0.000 2.218 29 K HA 0.364 4.711 4.320 0.045 0.000 0.276 29 K C 0.666 177.117 176.600 -0.248 0.000 1.022 29 K CA -0.252 55.958 56.287 -0.128 0.000 0.946 29 K CB 1.038 33.495 32.500 -0.071 0.000 1.000 29 K HN 0.599 nan 8.250 nan 0.000 0.468 30 R N 1.349 121.644 120.500 -0.342 0.000 2.469 30 R HA 0.128 4.495 4.340 0.045 0.000 0.250 30 R C -0.502 175.674 176.300 -0.207 0.000 0.909 30 R CA -0.108 55.847 56.100 -0.241 0.000 1.050 30 R CB 0.551 30.805 30.300 -0.077 0.000 1.256 30 R HN 0.684 nan 8.270 nan 0.000 0.550 31 Y N -2.057 118.110 120.300 -0.221 0.000 2.705 31 Y HA 0.653 5.231 4.550 0.045 0.000 0.332 31 Y C -1.253 174.490 175.900 -0.263 0.000 1.221 31 Y CA -1.694 56.165 58.100 -0.402 0.000 1.059 31 Y CB 1.020 39.082 38.460 -0.663 0.000 1.298 31 Y HN -0.400 nan 8.280 nan 0.000 0.459 32 R N 1.018 121.519 120.500 0.001 0.000 2.686 32 R HA 0.667 5.034 4.340 0.045 0.000 0.283 32 R C -1.107 175.340 176.300 0.244 0.000 0.978 32 R CA -0.578 55.615 56.100 0.155 0.000 0.897 32 R CB 1.892 32.290 30.300 0.164 0.000 1.192 32 R HN 1.027 nan 8.270 nan 0.000 0.457 33 T N -2.644 112.027 114.554 0.195 0.000 2.916 33 T HA 0.665 5.042 4.350 0.045 0.000 0.292 33 T C -0.435 174.101 174.700 -0.272 0.000 1.064 33 T CA -0.745 61.365 62.100 0.017 0.000 1.011 33 T CB 1.937 70.839 68.868 0.056 0.000 1.152 33 T HN 0.673 nan 8.240 nan 0.000 0.510 34 C N 1.703 120.686 119.300 -0.528 0.000 2.985 34 C HA 0.772 5.259 4.460 0.045 0.000 0.314 34 C C -2.005 172.857 174.990 -0.214 0.000 1.215 34 C CA -0.801 57.927 59.018 -0.484 0.000 1.414 34 C CB 0.568 27.697 27.740 -1.018 0.000 1.842 34 C HN 1.023 nan 8.230 nan 0.000 0.477 35 Y N 5.158 125.353 120.300 -0.176 0.000 2.338 35 Y HA 0.686 5.263 4.550 0.045 0.000 0.328 35 Y C -0.670 175.207 175.900 -0.039 0.000 0.965 35 Y CA -0.550 57.495 58.100 -0.091 0.000 1.208 35 Y CB 0.868 39.294 38.460 -0.056 0.000 1.132 35 Y HN 0.721 nan 8.280 nan 0.000 0.469 36 L N 7.345 128.498 121.223 -0.117 0.000 2.322 36 L HA 0.612 4.979 4.340 0.045 0.000 0.279 36 L C -0.264 176.629 176.870 0.037 0.000 1.036 36 L CA -1.055 53.839 54.840 0.090 0.000 0.807 36 L CB 1.651 43.862 42.059 0.252 0.000 1.226 36 L HN 0.637 nan 8.230 nan 0.000 0.433 37 I N 0.404 121.007 120.570 0.055 0.000 2.846 37 I HA 0.670 4.867 4.170 0.045 0.000 0.307 37 I C -0.794 175.187 176.117 -0.225 0.000 1.053 37 I CA -0.871 60.367 61.300 -0.102 0.000 1.050 37 I CB 2.279 40.137 38.000 -0.238 0.000 1.239 37 I HN 0.656 nan 8.210 nan 0.000 0.439 38 R N 5.886 126.148 120.500 -0.397 0.000 2.502 38 R HA 0.594 4.961 4.340 0.045 0.000 0.298 38 R C -2.037 174.034 176.300 -0.382 0.000 1.018 38 R CA -0.573 55.062 56.100 -0.775 0.000 0.899 38 R CB 1.519 30.929 30.300 -1.483 0.000 1.181 38 R HN 0.843 nan 8.270 nan 0.000 0.444 39 I N 6.311 126.719 120.570 -0.269 0.000 2.331 39 I HA 0.328 4.525 4.170 0.045 0.000 0.292 39 I C -0.154 175.894 176.117 -0.115 0.000 0.998 39 I CA -0.841 60.384 61.300 -0.125 0.000 1.267 39 I CB 1.555 39.530 38.000 -0.041 0.000 1.386 39 I HN 0.513 nan 8.210 nan 0.000 0.476 40 I N 5.147 125.670 120.570 -0.078 0.000 2.433 40 I HA 0.339 4.536 4.170 0.045 0.000 0.292 40 I C 0.499 176.601 176.117 -0.024 0.000 1.001 40 I CA -0.400 60.871 61.300 -0.048 0.000 1.119 40 I CB 2.078 40.051 38.000 -0.044 0.000 1.289 40 I HN 0.569 nan 8.210 nan 0.000 0.438 41 T N -0.018 114.529 114.554 -0.012 0.000 2.923 41 T HA 0.384 4.761 4.350 0.045 0.000 0.281 41 T C 0.829 175.527 174.700 -0.003 0.000 0.995 41 T CA -0.568 61.529 62.100 -0.005 0.000 0.985 41 T CB 1.479 70.348 68.868 0.002 0.000 1.114 41 T HN 0.647 nan 8.240 nan 0.000 0.548 42 E N 0.564 120.762 120.200 -0.003 0.000 2.049 42 E HA -0.171 4.206 4.350 0.045 0.000 0.198 42 E C 2.290 178.892 176.600 0.002 0.000 1.007 42 E CA 1.780 58.179 56.400 -0.001 0.000 0.809 42 E CB -0.254 29.445 29.700 -0.002 0.000 0.749 42 E HN 0.821 nan 8.360 nan 0.000 0.450 43 S N -0.920 114.783 115.700 0.005 0.000 2.507 43 S HA 0.015 4.512 4.470 0.045 0.000 0.235 43 S C 1.647 176.253 174.600 0.011 0.000 0.988 43 S CA 0.734 58.938 58.200 0.007 0.000 0.944 43 S CB 0.237 63.443 63.200 0.009 0.000 0.762 43 S HN 0.479 nan 8.310 nan 0.000 0.526 44 G N 0.822 109.628 108.800 0.010 0.000 2.194 44 G HA2 -0.206 3.781 3.960 0.045 0.000 0.236 44 G HA3 -0.206 3.781 3.960 0.045 0.000 0.236 44 G C 0.072 174.985 174.900 0.021 0.000 0.987 44 G CA -0.073 45.036 45.100 0.015 0.000 0.635 44 G HN 0.573 nan 8.290 nan 0.000 0.520 45 I N 2.670 123.253 120.570 0.021 0.000 2.683 45 I HA 0.309 4.506 4.170 0.045 0.000 0.286 45 I C 0.379 176.511 176.117 0.024 0.000 1.175 45 I CA 0.377 61.694 61.300 0.029 0.000 1.429 45 I CB 0.401 38.417 38.000 0.027 0.000 1.371 45 I HN 0.406 nan 8.210 nan 0.000 0.569 46 D N 4.673 125.097 120.400 0.039 0.000 2.450 46 D HA 0.776 5.443 4.640 0.045 0.000 0.238 46 D C -0.412 175.921 176.300 0.055 0.000 1.020 46 D CA -0.658 53.349 54.000 0.013 0.000 1.010 46 D CB 1.974 42.762 40.800 -0.021 0.000 1.342 46 D HN 0.612 nan 8.370 nan 0.000 0.530 47 G N -1.489 107.306 108.800 -0.009 0.000 2.690 47 G HA2 0.520 4.507 3.960 0.045 0.000 0.293 47 G HA3 0.520 4.507 3.960 0.045 0.000 0.293 47 G C -2.076 172.805 174.900 -0.031 0.000 1.399 47 G CA -1.088 44.073 45.100 0.101 0.000 0.890 47 G HN 0.309 nan 8.290 nan 0.000 0.485 48 W N -0.290 121.064 121.300 0.089 0.000 2.689 48 W HA 0.712 5.399 4.660 0.045 0.000 0.340 48 W C 0.377 176.947 176.519 0.084 0.000 1.060 48 W CA -0.261 57.128 57.345 0.074 0.000 1.218 48 W CB 2.863 32.354 29.460 0.052 0.000 1.410 48 W HN 0.821 nan 8.180 nan 0.000 0.528 49 G N 0.899 109.855 108.800 0.261 0.000 2.619 49 G HA2 0.608 4.595 3.960 0.045 0.000 0.296 49 G HA3 0.608 4.595 3.960 0.045 0.000 0.296 49 G C -1.993 173.009 174.900 0.170 0.000 1.334 49 G CA -0.721 44.481 45.100 0.170 0.000 0.934 49 G HN 0.384 nan 8.290 nan 0.000 0.476 50 E N -1.123 119.149 120.200 0.120 0.000 2.272 50 E HA 0.606 4.982 4.350 0.045 0.000 0.269 50 E C -0.554 176.106 176.600 0.099 0.000 0.877 50 E CA -0.860 55.603 56.400 0.104 0.000 0.755 50 E CB 1.874 31.610 29.700 0.060 0.000 1.192 50 E HN 0.827 nan 8.360 nan 0.000 0.422 51 C N 0.917 120.299 119.300 0.136 0.000 3.171 51 C HA 0.877 5.364 4.460 0.045 0.000 0.308 51 C C -0.847 174.213 174.990 0.118 0.000 1.334 51 C CA -0.785 58.309 59.018 0.126 0.000 1.473 51 C CB 0.705 28.532 27.740 0.146 0.000 1.866 51 C HN 0.495 nan 8.230 nan 0.000 0.465 52 V N 1.693 121.679 119.914 0.121 0.000 2.709 52 V HA 0.876 5.023 4.120 0.045 0.000 0.308 52 V C -0.992 175.200 176.094 0.162 0.000 1.062 52 V CA 0.509 62.885 62.300 0.125 0.000 0.901 52 V CB 1.841 33.734 31.823 0.117 0.000 1.003 52 V HN 1.138 nan 8.190 nan 0.000 0.425 53 D N 2.021 122.515 120.400 0.157 0.000 2.913 53 D HA 0.080 4.746 4.640 0.045 0.000 0.293 53 D C -1.634 174.801 176.300 0.225 0.000 1.238 53 D CA -0.600 53.526 54.000 0.210 0.000 0.738 53 D CB 0.806 41.743 40.800 0.228 0.000 1.254 53 D HN 0.393 nan 8.370 nan 0.000 0.429 54 W N 2.970 124.329 121.300 0.099 0.000 2.443 54 W HA 0.122 4.809 4.660 0.044 0.000 0.335 54 W C 0.931 177.463 176.519 0.021 0.000 1.382 54 W CA 0.311 57.711 57.345 0.092 0.000 1.305 54 W CB 0.050 29.580 29.460 0.116 0.000 1.283 54 W HN 0.398 nan 8.180 nan 0.000 0.567 55 L N 8.146 129.013 121.223 -0.594 0.000 2.027 55 L HA -0.141 4.226 4.340 0.045 0.000 0.206 55 L C -0.279 176.224 176.870 -0.612 0.000 1.074 55 L CA 1.058 55.473 54.840 -0.707 0.000 0.745 55 L CB -1.815 39.438 42.059 -1.343 0.000 0.898 55 L HN 0.335 nan 8.230 nan 0.000 0.433 56 P HA -0.186 nan 4.420 nan 0.000 0.215 56 P C 1.326 178.533 177.300 -0.154 0.000 1.153 56 P CA 1.826 64.731 63.100 -0.324 0.000 0.853 56 P CB 0.013 31.351 31.700 -0.603 0.000 0.788 57 A N -1.325 121.390 122.820 -0.175 0.000 1.970 57 A HA -0.082 4.265 4.320 0.045 0.000 0.216 57 A C 2.051 179.712 177.584 0.128 0.000 1.170 57 A CA 0.917 53.034 52.037 0.133 0.000 0.645 57 A CB -1.418 17.803 19.000 0.369 0.000 0.816 57 A HN 0.111 nan 8.150 nan 0.000 0.447 58 L N -0.778 120.468 121.223 0.039 0.000 2.072 58 L HA -0.101 4.266 4.340 0.045 0.000 0.205 58 L C 2.264 179.077 176.870 -0.095 0.000 1.079 58 L CA 2.238 57.015 54.840 -0.106 0.000 0.752 58 L CB -0.925 40.945 42.059 -0.314 0.000 0.906 58 L HN 0.618 nan 8.230 nan 0.000 0.436 59 H N -0.838 118.184 119.070 -0.080 0.000 2.290 59 H HA -0.146 4.437 4.556 0.045 0.000 0.298 59 H C 2.166 177.591 175.328 0.162 0.000 1.087 59 H CA 2.555 58.699 56.048 0.160 0.000 1.291 59 H CB 0.211 30.164 29.762 0.319 0.000 1.369 59 H HN 0.354 nan 8.280 nan 0.000 0.492 60 V N -1.041 118.908 119.914 0.058 0.000 2.407 60 V HA -0.065 4.082 4.120 0.045 0.000 0.248 60 V C 2.563 178.641 176.094 -0.026 0.000 1.055 60 V CA 1.807 64.100 62.300 -0.011 0.000 1.049 60 V CB -1.383 30.460 31.823 0.032 0.000 0.662 60 V HN 0.441 nan 8.190 nan 0.000 0.455 61 G N -0.659 108.137 108.800 -0.008 0.000 2.442 61 G HA2 -0.196 3.791 3.960 0.045 0.000 0.219 61 G HA3 -0.196 3.791 3.960 0.045 0.000 0.219 61 G C 1.329 176.123 174.900 -0.176 0.000 1.141 61 G CA 1.183 46.242 45.100 -0.067 0.000 0.763 61 G HN 0.532 nan 8.290 nan 0.000 0.554 62 F N 1.489 121.384 119.950 -0.092 0.000 2.118 62 F HA -0.008 4.545 4.527 0.044 0.000 0.293 62 F C 3.267 179.033 175.800 -0.057 0.000 1.102 62 F CA 1.856 59.829 58.000 -0.045 0.000 1.247 62 F CB -0.796 38.209 39.000 0.008 0.000 1.017 62 F HN 0.198 nan 8.300 nan 0.000 0.475 63 T N -2.096 112.484 114.554 0.044 0.000 2.821 63 T HA -0.114 4.263 4.350 0.045 0.000 0.267 63 T C 1.690 176.375 174.700 -0.026 0.000 1.046 63 T CA 0.977 63.055 62.100 -0.036 0.000 1.139 63 T CB -0.167 68.596 68.868 -0.176 0.000 0.871 63 T HN 0.017 nan 8.240 nan 0.000 0.454 64 K N 0.336 120.710 120.400 -0.044 0.000 2.379 64 K HA 0.333 4.680 4.320 0.045 0.000 0.194 64 K C 2.012 178.561 176.600 -0.084 0.000 1.031 64 K CA 0.334 56.587 56.287 -0.057 0.000 1.037 64 K CB 0.486 32.948 32.500 -0.063 0.000 0.824 64 K HN 0.481 nan 8.250 nan 0.000 0.516 65 R N -0.383 120.063 120.500 -0.090 0.000 3.372 65 R HA 0.285 4.652 4.340 0.045 0.000 0.150 65 R C 2.000 178.287 176.300 -0.022 0.000 0.739 65 R CA 0.053 56.048 56.100 -0.174 0.000 1.041 65 R CB 0.072 30.151 30.300 -0.369 0.000 1.530 65 R HN -0.097 nan 8.270 nan 0.000 0.534 66 I N 1.401 121.998 120.570 0.045 0.000 2.133 66 I HA -0.239 3.958 4.170 0.045 0.000 0.238 66 I C 2.168 178.472 176.117 0.313 0.000 1.074 66 I CA 1.466 62.901 61.300 0.226 0.000 1.342 66 I CB -0.264 37.718 38.000 -0.031 0.000 1.053 66 I HN 0.214 nan 8.210 nan 0.000 0.404 67 I N 0.941 121.669 120.570 0.264 0.000 2.118 67 I HA -0.232 3.965 4.170 0.045 0.000 0.241 67 I C -0.407 175.801 176.117 0.152 0.000 1.070 67 I CA 1.812 63.237 61.300 0.209 0.000 1.327 67 I CB -1.896 36.202 38.000 0.164 0.000 1.034 67 I HN 0.166 nan 8.210 nan 0.000 0.405 68 P HA -0.215 nan 4.420 nan 0.000 0.218 68 P C 1.652 179.042 177.300 0.151 0.000 1.148 68 P CA 1.473 64.629 63.100 0.094 0.000 0.822 68 P CB -0.166 31.566 31.700 0.053 0.000 0.784 69 F N 0.074 120.077 119.950 0.088 0.000 2.163 69 F HA -0.067 4.487 4.527 0.045 0.000 0.297 69 F C 1.875 177.750 175.800 0.126 0.000 1.094 69 F CA 1.346 59.436 58.000 0.150 0.000 1.290 69 F CB -0.857 38.345 39.000 0.337 0.000 1.017 69 F HN -0.259 nan 8.300 nan 0.000 0.483 70 L N 0.079 121.310 121.223 0.014 0.000 2.240 70 L HA -0.002 4.365 4.340 0.045 0.000 0.211 70 L C 0.720 177.505 176.870 -0.142 0.000 1.106 70 L CA 0.021 54.766 54.840 -0.157 0.000 0.793 70 L CB -0.453 41.653 42.059 0.078 0.000 0.927 70 L HN -0.027 nan 8.230 nan 0.000 0.446 71 L N 0.331 121.518 121.223 -0.060 0.000 2.499 71 L HA 0.072 4.439 4.340 0.045 0.000 0.273 71 L C 1.383 178.207 176.870 -0.077 0.000 1.195 71 L CA 0.802 55.615 54.840 -0.044 0.000 0.882 71 L CB 0.181 42.232 42.059 -0.013 0.000 1.133 71 L HN 0.374 nan 8.230 nan 0.000 0.483 72 G N 1.616 110.378 108.800 -0.065 0.000 2.241 72 G HA2 -0.218 3.769 3.960 0.045 0.000 0.244 72 G HA3 -0.218 3.769 3.960 0.045 0.000 0.244 72 G C 0.377 175.225 174.900 -0.087 0.000 0.998 72 G CA -0.374 44.687 45.100 -0.066 0.000 0.621 72 G HN 0.461 nan 8.290 nan 0.000 0.519 73 K N 1.098 121.419 120.400 -0.132 0.000 2.202 73 K HA 0.371 4.718 4.320 0.045 0.000 0.264 73 K C 0.566 177.122 176.600 -0.073 0.000 1.010 73 K CA -0.360 55.843 56.287 -0.139 0.000 0.940 73 K CB 0.462 32.815 32.500 -0.246 0.000 0.983 73 K HN 0.309 nan 8.250 nan 0.000 0.475 74 Q N 1.004 120.774 119.800 -0.050 0.000 2.281 74 Q HA 0.082 4.449 4.340 0.045 0.000 0.267 74 Q C 0.852 176.846 176.000 -0.010 0.000 1.053 74 Q CA 0.022 55.812 55.803 -0.022 0.000 0.905 74 Q CB 0.878 29.610 28.738 -0.010 0.000 1.195 74 Q HN 0.690 nan 8.270 nan 0.000 0.398 75 A N 3.297 126.116 122.820 -0.001 0.000 2.131 75 A HA -0.115 4.232 4.320 0.045 0.000 0.220 75 A C 1.804 179.405 177.584 0.029 0.000 1.158 75 A CA 1.650 53.696 52.037 0.015 0.000 0.665 75 A CB -0.322 18.689 19.000 0.018 0.000 0.795 75 A HN 0.805 nan 8.150 nan 0.000 0.460 76 G N -1.278 107.537 108.800 0.025 0.000 2.572 76 G HA2 0.099 4.086 3.960 0.045 0.000 0.216 76 G HA3 0.099 4.086 3.960 0.045 0.000 0.216 76 G C 0.848 175.770 174.900 0.037 0.000 1.133 76 G CA 0.701 45.821 45.100 0.033 0.000 0.791 76 G HN 0.420 nan 8.290 nan 0.000 0.538 77 S N 0.312 116.031 115.700 0.031 0.000 3.983 77 S HA 0.209 4.706 4.470 0.045 0.000 0.194 77 S C 1.603 176.231 174.600 0.047 0.000 1.464 77 S CA -0.512 57.709 58.200 0.035 0.000 1.021 77 S CB 0.533 63.749 63.200 0.026 0.000 1.424 77 S HN 0.535 nan 8.310 nan 0.000 0.473 78 R N 1.473 122.006 120.500 0.056 0.000 2.062 78 R HA 0.081 4.448 4.340 0.045 0.000 0.226 78 R C 1.631 177.966 176.300 0.059 0.000 1.125 78 R CA 1.018 57.157 56.100 0.066 0.000 0.966 78 R CB -0.236 30.113 30.300 0.082 0.000 0.861 78 R HN 0.450 nan 8.270 nan 0.000 0.433 79 L N 0.522 121.776 121.223 0.052 0.000 2.083 79 L HA -0.151 4.216 4.340 0.045 0.000 0.209 79 L C 2.719 179.605 176.870 0.026 0.000 1.083 79 L CA 1.640 56.504 54.840 0.039 0.000 0.752 79 L CB -0.472 41.609 42.059 0.036 0.000 0.899 79 L HN 0.340 nan 8.230 nan 0.000 0.433 80 S N -0.112 115.608 115.700 0.033 0.000 2.388 80 S HA -0.022 4.475 4.470 0.045 0.000 0.223 80 S C 2.012 176.640 174.600 0.047 0.000 1.034 80 S CA 0.348 58.566 58.200 0.030 0.000 0.963 80 S CB -0.125 63.098 63.200 0.038 0.000 0.827 80 S HN 0.310 nan 8.310 nan 0.000 0.481 81 L N 1.212 122.484 121.223 0.082 0.000 2.046 81 L HA -0.040 4.326 4.340 0.045 0.000 0.208 81 L C 2.597 179.507 176.870 0.067 0.000 1.077 81 L CA 1.078 56.010 54.840 0.152 0.000 0.747 81 L CB -0.660 41.491 42.059 0.152 0.000 0.896 81 L HN 0.251 nan 8.230 nan 0.000 0.432 82 V N -0.256 119.676 119.914 0.029 0.000 2.453 82 V HA -0.229 3.918 4.120 0.045 0.000 0.247 82 V C 2.663 178.707 176.094 -0.084 0.000 1.048 82 V CA 1.596 63.892 62.300 -0.008 0.000 1.049 82 V CB -0.551 31.283 31.823 0.017 0.000 0.672 82 V HN 0.429 nan 8.190 nan 0.000 0.457 83 R N -0.194 120.260 120.500 -0.077 0.000 2.092 83 R HA -0.151 4.215 4.340 0.045 0.000 0.231 83 R C 2.314 178.474 176.300 -0.233 0.000 1.119 83 R CA 1.955 57.985 56.100 -0.116 0.000 0.970 83 R CB -0.393 29.865 30.300 -0.070 0.000 0.864 83 R HN 0.503 nan 8.270 nan 0.000 0.440 84 T N 1.158 115.538 114.554 -0.290 0.000 2.720 84 T HA -0.111 4.266 4.350 0.045 0.000 0.268 84 T C 1.743 175.810 174.700 -1.055 0.000 1.037 84 T CA 1.528 63.274 62.100 -0.591 0.000 1.144 84 T CB -0.082 68.474 68.868 -0.519 0.000 0.864 84 T HN 0.231 nan 8.240 nan 0.000 0.444 85 I N 0.727 120.817 120.570 -0.800 0.000 2.439 85 I HA -0.124 4.073 4.170 0.045 0.000 0.251 85 I C 2.675 178.509 176.117 -0.472 0.000 1.139 85 I CA 0.977 61.819 61.300 -0.762 0.000 1.438 85 I CB -0.423 37.384 38.000 -0.321 0.000 1.085 85 I HN 0.272 nan 8.210 nan 0.000 0.427 86 Q N 1.037 120.640 119.800 -0.329 0.000 2.181 86 Q HA -0.246 4.121 4.340 0.045 0.000 0.205 86 Q C 2.028 177.914 176.000 -0.191 0.000 0.980 86 Q CA 1.587 57.279 55.803 -0.185 0.000 0.862 86 Q CB -0.033 28.624 28.738 -0.135 0.000 0.905 86 Q HN 0.422 nan 8.270 nan 0.000 0.429 87 K N -0.946 119.254 120.400 -0.333 0.000 2.211 87 K HA -0.138 4.209 4.320 0.045 0.000 0.203 87 K C 1.407 177.978 176.600 -0.049 0.000 1.050 87 K CA 1.076 57.222 56.287 -0.235 0.000 0.945 87 K CB 0.104 32.417 32.500 -0.311 0.000 0.732 87 K HN 0.299 nan 8.250 nan 0.000 0.451 88 W N -0.922 120.316 121.300 -0.103 0.000 2.630 88 W HA 0.186 4.873 4.660 0.045 0.000 0.275 88 W C 0.429 176.899 176.519 -0.082 0.000 1.192 88 W CA 0.239 57.523 57.345 -0.103 0.000 1.410 88 W CB -0.194 29.190 29.460 -0.126 0.000 1.075 88 W HN 0.041 nan 8.180 nan 0.000 0.581 89 H N 0.522 119.636 119.070 0.072 0.000 3.059 89 H HA 0.119 4.702 4.556 0.045 0.000 0.302 89 H C 1.239 176.537 175.328 -0.051 0.000 1.264 89 H CA -0.008 56.034 56.048 -0.011 0.000 1.615 89 H CB 0.983 30.700 29.762 -0.075 0.000 1.795 89 H HN -0.207 nan 8.280 nan 0.000 0.556 90 Q N 2.694 122.555 119.800 0.101 0.000 2.065 90 Q HA -0.270 4.097 4.340 0.045 0.000 0.213 90 Q C 1.437 177.529 176.000 0.153 0.000 1.012 90 Q CA 2.100 57.953 55.803 0.084 0.000 0.876 90 Q CB 0.064 28.825 28.738 0.038 0.000 0.954 90 Q HN 0.560 nan 8.270 nan 0.000 0.413 91 R N -0.354 120.333 120.500 0.311 0.000 2.081 91 R HA -0.001 4.366 4.340 0.045 0.000 0.235 91 R C 2.233 178.592 176.300 0.098 0.000 1.131 91 R CA 1.373 57.617 56.100 0.240 0.000 0.960 91 R CB -1.032 29.462 30.300 0.324 0.000 0.856 91 R HN 0.505 nan 8.270 nan 0.000 0.436 92 A N 0.857 123.634 122.820 -0.072 0.000 1.968 92 A HA 0.033 4.380 4.320 0.045 0.000 0.217 92 A C 2.323 179.929 177.584 0.038 0.000 1.169 92 A CA 1.364 53.318 52.037 -0.139 0.000 0.638 92 A CB -0.370 18.201 19.000 -0.714 0.000 0.812 92 A HN 0.318 nan 8.150 nan 0.000 0.446 93 A N 0.628 123.458 122.820 0.017 0.000 1.978 93 A HA -0.132 4.215 4.320 0.045 0.000 0.220 93 A C 2.505 180.123 177.584 0.058 0.000 1.170 93 A CA 2.327 54.380 52.037 0.027 0.000 0.636 93 A CB -0.994 17.999 19.000 -0.011 0.000 0.810 93 A HN 1.003 nan 8.150 nan 0.000 0.448 94 S N 0.530 116.269 115.700 0.065 0.000 2.353 94 S HA -0.113 4.384 4.470 0.045 0.000 0.222 94 S C 2.157 176.780 174.600 0.038 0.000 1.035 94 S CA 1.795 60.022 58.200 0.044 0.000 1.025 94 S CB -0.938 62.289 63.200 0.045 0.000 0.902 94 S HN 1.055 nan 8.310 nan 0.000 0.440 95 A N 1.424 124.305 122.820 0.101 0.000 1.908 95 A HA 0.034 4.381 4.320 0.045 0.000 0.218 95 A C 2.500 180.161 177.584 0.128 0.000 1.181 95 A CA 1.841 53.955 52.037 0.128 0.000 0.627 95 A CB -1.285 17.857 19.000 0.236 0.000 0.818 95 A HN 0.519 nan 8.150 nan 0.000 0.445 96 V N 0.999 121.018 119.914 0.176 0.000 2.295 96 V HA -0.281 3.866 4.120 0.045 0.000 0.246 96 V C 3.056 179.202 176.094 0.087 0.000 1.049 96 V CA 2.493 64.885 62.300 0.155 0.000 1.024 96 V CB -1.111 30.818 31.823 0.175 0.000 0.648 96 V HN 0.854 nan 8.190 nan 0.000 0.447 97 S N 0.078 115.813 115.700 0.059 0.000 2.365 97 S HA -0.325 4.172 4.470 0.045 0.000 0.225 97 S C 1.979 176.575 174.600 -0.007 0.000 1.039 97 S CA 2.323 60.545 58.200 0.036 0.000 1.033 97 S CB -0.606 62.611 63.200 0.028 0.000 0.887 97 S HN 0.529 nan 8.310 nan 0.000 0.447 98 M N 1.599 121.135 119.600 -0.108 0.000 2.099 98 M HA 0.063 4.570 4.480 0.045 0.000 0.262 98 M C 2.825 179.119 176.300 -0.012 0.000 1.067 98 M CA 1.471 56.582 55.300 -0.315 0.000 1.124 98 M CB -0.761 31.540 32.600 -0.498 0.000 1.353 98 M HN 0.546 nan 8.290 nan 0.000 0.410 99 A N 0.635 123.489 122.820 0.056 0.000 1.908 99 A HA -0.141 4.205 4.320 0.045 0.000 0.218 99 A C 2.095 179.741 177.584 0.103 0.000 1.181 99 A CA 1.513 53.613 52.037 0.104 0.000 0.627 99 A CB -1.017 18.019 19.000 0.060 0.000 0.818 99 A HN 0.473 nan 8.150 nan 0.000 0.445 100 L N -0.903 120.373 121.223 0.089 0.000 2.217 100 L HA -0.115 4.252 4.340 0.045 0.000 0.211 100 L C 2.674 179.614 176.870 0.117 0.000 1.107 100 L CA 1.472 56.367 54.840 0.090 0.000 0.783 100 L CB -0.830 41.279 42.059 0.084 0.000 0.919 100 L HN 0.336 nan 8.230 nan 0.000 0.442 101 T N -0.809 113.835 114.554 0.149 0.000 2.737 101 T HA -0.231 4.146 4.350 0.045 0.000 0.265 101 T C 1.775 176.585 174.700 0.182 0.000 1.038 101 T CA 1.488 63.715 62.100 0.212 0.000 1.144 101 T CB -0.078 68.993 68.868 0.338 0.000 0.866 101 T HN 0.368 nan 8.240 nan 0.000 0.434 102 E N 0.550 120.885 120.200 0.226 0.000 2.058 102 E HA -0.126 4.251 4.350 0.045 0.000 0.194 102 E C 2.144 178.808 176.600 0.107 0.000 0.997 102 E CA 1.065 57.576 56.400 0.185 0.000 0.801 102 E CB -0.233 29.622 29.700 0.259 0.000 0.746 102 E HN 0.479 nan 8.360 nan 0.000 0.450 103 I N 0.823 121.454 120.570 0.102 0.000 2.179 103 I HA -0.278 3.919 4.170 0.045 0.000 0.242 103 I C 2.603 178.751 176.117 0.052 0.000 1.088 103 I CA 1.005 62.346 61.300 0.068 0.000 1.357 103 I CB -0.393 37.642 38.000 0.058 0.000 1.051 103 I HN 0.208 nan 8.210 nan 0.000 0.409 104 A N 0.827 123.684 122.820 0.061 0.000 1.892 104 A HA -0.252 4.095 4.320 0.045 0.000 0.218 104 A C 2.535 180.129 177.584 0.017 0.000 1.188 104 A CA 2.236 54.301 52.037 0.048 0.000 0.631 104 A CB -0.984 18.061 19.000 0.075 0.000 0.822 104 A HN 0.456 nan 8.150 nan 0.000 0.447 105 A N -0.507 122.310 122.820 -0.005 0.000 1.902 105 A HA -0.153 4.194 4.320 0.045 0.000 0.217 105 A C 2.121 179.681 177.584 -0.040 0.000 1.181 105 A CA 1.853 53.853 52.037 -0.061 0.000 0.623 105 A CB -0.432 18.488 19.000 -0.134 0.000 0.818 105 A HN 0.561 nan 8.150 nan 0.000 0.443 106 K N -0.309 120.084 120.400 -0.011 0.000 2.057 106 K HA -0.042 4.305 4.320 0.045 0.000 0.207 106 K C 2.237 178.838 176.600 0.001 0.000 1.049 106 K CA 1.129 57.415 56.287 -0.001 0.000 0.931 106 K CB -0.318 32.196 32.500 0.023 0.000 0.714 106 K HN 0.430 nan 8.250 nan 0.000 0.440 107 A N 1.161 123.986 122.820 0.008 0.000 2.019 107 A HA -0.064 4.283 4.320 0.045 0.000 0.219 107 A C 2.172 179.757 177.584 0.001 0.000 1.164 107 A CA 1.718 53.760 52.037 0.008 0.000 0.644 107 A CB -0.436 18.573 19.000 0.015 0.000 0.805 107 A HN 0.331 nan 8.150 nan 0.000 0.449 108 A N -1.258 121.559 122.820 -0.006 0.000 2.218 108 A HA 0.284 4.631 4.320 0.045 0.000 0.209 108 A C 0.809 178.380 177.584 -0.022 0.000 1.168 108 A CA 0.989 53.018 52.037 -0.012 0.000 0.804 108 A CB -0.332 18.657 19.000 -0.017 0.000 0.834 108 A HN 0.537 nan 8.150 nan 0.000 0.482 109 D N -1.102 119.284 120.400 -0.023 0.000 2.686 109 D HA -0.172 4.495 4.640 0.045 0.000 0.235 109 D C -0.007 176.265 176.300 -0.047 0.000 1.160 109 D CA 0.953 54.935 54.000 -0.030 0.000 0.645 109 D CB -1.854 38.934 40.800 -0.021 0.000 1.039 109 D HN 0.825 nan 8.370 nan 0.000 0.423 110 C N -1.182 118.077 119.300 -0.068 0.000 3.285 110 C HA 0.902 5.388 4.460 0.045 0.000 0.320 110 C C 0.807 175.707 174.990 -0.150 0.000 1.411 110 C CA -0.205 58.755 59.018 -0.097 0.000 1.429 110 C CB 1.291 28.975 27.740 -0.093 0.000 1.812 110 C HN 0.542 nan 8.230 nan 0.000 0.454 111 S N 0.685 116.267 115.700 -0.197 0.000 2.614 111 S HA 0.357 4.854 4.470 0.045 0.000 0.265 111 S C 0.980 175.308 174.600 -0.454 0.000 1.303 111 S CA 0.134 58.145 58.200 -0.314 0.000 1.000 111 S CB 0.704 63.706 63.200 -0.329 0.000 0.935 111 S HN 1.164 nan 8.310 nan 0.000 0.551 112 V N 0.832 120.320 119.914 -0.711 0.000 2.252 112 V HA -0.247 3.900 4.120 0.045 0.000 0.249 112 V C 2.780 178.196 176.094 -1.130 0.000 1.056 112 V CA 2.273 63.975 62.300 -0.996 0.000 1.022 112 V CB -1.461 29.651 31.823 -1.184 0.000 0.641 112 V HN 1.088 nan 8.190 nan 0.000 0.445 113 C N -0.106 118.650 119.300 -0.907 0.000 2.398 113 C HA -0.202 4.285 4.460 0.045 0.000 0.276 113 C C 2.698 177.557 174.990 -0.218 0.000 1.222 113 C CA 1.305 60.078 59.018 -0.409 0.000 1.746 113 C CB -1.174 26.440 27.740 -0.210 0.000 2.039 113 C HN 0.640 nan 8.230 nan 0.000 0.470 114 E N 0.341 120.400 120.200 -0.235 0.000 2.085 114 E HA -0.255 4.122 4.350 0.045 0.000 0.194 114 E C 1.985 178.526 176.600 -0.098 0.000 0.994 114 E CA 1.124 57.445 56.400 -0.132 0.000 0.801 114 E CB -0.358 29.265 29.700 -0.127 0.000 0.743 114 E HN 0.527 nan 8.360 nan 0.000 0.453 115 L N 0.269 121.379 121.223 -0.188 0.000 2.081 115 L HA -0.184 4.183 4.340 0.045 0.000 0.212 115 L C 1.499 178.438 176.870 0.114 0.000 1.080 115 L CA 1.514 56.297 54.840 -0.095 0.000 0.754 115 L CB -0.251 41.684 42.059 -0.208 0.000 0.893 115 L HN 0.264 nan 8.230 nan 0.000 0.433 116 W N -0.088 121.219 121.300 0.011 0.000 3.345 116 W HA 0.422 5.108 4.660 0.044 0.000 0.282 116 W C 1.653 178.187 176.519 0.025 0.000 1.302 116 W CA 0.484 57.853 57.345 0.040 0.000 1.724 116 W CB -0.935 28.567 29.460 0.070 0.000 1.104 116 W HN 0.431 nan 8.180 nan 0.000 0.694 117 G N -0.246 108.664 108.800 0.184 0.000 2.179 117 G HA2 0.129 4.116 3.960 0.045 0.000 0.220 117 G HA3 0.129 4.116 3.960 0.045 0.000 0.220 117 G C 0.560 175.473 174.900 0.022 0.000 0.990 117 G CA -0.168 44.986 45.100 0.090 0.000 0.646 117 G HN 0.877 nan 8.290 nan 0.000 0.517 118 G N -0.733 108.081 108.800 0.023 0.000 2.784 118 G HA2 0.404 4.391 3.960 0.045 0.000 0.686 118 G HA3 0.404 4.391 3.960 0.045 0.000 0.686 118 G C -0.115 174.763 174.900 -0.037 0.000 1.156 118 G CA 0.393 45.470 45.100 -0.038 0.000 0.757 118 G HN 1.687 nan 8.290 nan 0.000 0.642 119 R N 0.557 121.046 120.500 -0.017 0.000 2.615 119 R HA 0.605 4.971 4.340 0.045 0.000 0.270 119 R C 0.347 176.630 176.300 -0.029 0.000 1.081 119 R CA -0.497 55.636 56.100 0.054 0.000 1.154 119 R CB 0.752 31.102 30.300 0.084 0.000 1.063 119 R HN 0.499 nan 8.270 nan 0.000 0.519 120 Y N -0.139 120.209 120.300 0.081 0.000 2.490 120 Y HA 0.108 4.687 4.550 0.047 0.000 0.285 120 Y C 0.626 176.561 175.900 0.058 0.000 1.117 120 Y CA 0.716 58.851 58.100 0.058 0.000 1.262 120 Y CB 0.415 38.911 38.460 0.059 0.000 1.043 120 Y HN 0.600 nan 8.280 nan 0.000 0.553 121 R N -0.482 120.149 120.500 0.218 0.000 2.712 121 R HA 0.275 4.642 4.340 0.045 0.000 0.272 121 R C -0.732 175.639 176.300 0.118 0.000 1.032 121 R CA -0.556 55.636 56.100 0.154 0.000 0.874 121 R CB 0.651 31.052 30.300 0.168 0.000 1.256 121 R HN 0.162 nan 8.270 nan 0.000 0.468 122 E N 0.095 120.339 120.200 0.074 0.000 2.583 122 E HA 0.244 4.621 4.350 0.045 0.000 0.213 122 E C -0.807 175.778 176.600 -0.025 0.000 0.989 122 E CA -0.425 56.009 56.400 0.057 0.000 0.991 122 E CB 0.824 30.563 29.700 0.065 0.000 1.040 122 E HN 0.580 nan 8.360 nan 0.000 0.481 123 E N 1.422 121.576 120.200 -0.078 0.000 2.234 123 E HA 0.398 4.775 4.350 0.045 0.000 0.266 123 E C -0.938 175.597 176.600 -0.107 0.000 0.877 123 E CA -0.867 55.386 56.400 -0.244 0.000 0.758 123 E CB 2.084 31.584 29.700 -0.332 0.000 1.170 123 E HN 0.100 nan 8.360 nan 0.000 0.415 124 I N 3.532 124.043 120.570 -0.098 0.000 2.436 124 I HA 0.339 4.536 4.170 0.045 0.000 0.289 124 I C -2.443 173.664 176.117 -0.016 0.000 1.010 124 I CA -3.023 58.273 61.300 -0.006 0.000 1.098 124 I CB 1.129 39.161 38.000 0.053 0.000 1.266 124 I HN 0.224 nan 8.210 nan 0.000 0.434 125 P HA 0.318 nan 4.420 nan 0.000 0.274 125 P C -0.559 176.798 177.300 0.095 0.000 1.231 125 P CA -0.166 62.956 63.100 0.036 0.000 0.790 125 P CB 1.284 33.028 31.700 0.073 0.000 0.951 126 V N -0.015 119.961 119.914 0.104 0.000 3.001 126 V HA 0.733 4.880 4.120 0.045 0.000 0.314 126 V C -1.095 175.174 176.094 0.291 0.000 1.099 126 V CA -1.231 61.170 62.300 0.170 0.000 0.989 126 V CB 1.597 33.524 31.823 0.174 0.000 1.040 126 V HN 0.559 nan 8.190 nan 0.000 0.434 127 Y N 1.352 121.785 120.300 0.221 0.000 2.420 127 Y HA 0.926 5.504 4.550 0.047 0.000 0.334 127 Y C 0.173 176.080 175.900 0.012 0.000 1.094 127 Y CA -0.966 57.219 58.100 0.142 0.000 1.126 127 Y CB 1.435 39.902 38.460 0.012 0.000 1.217 127 Y HN 1.012 nan 8.280 nan 0.000 0.462 128 A N 2.514 125.259 122.820 -0.125 0.000 2.396 128 A HA 0.425 4.772 4.320 0.045 0.000 0.279 128 A C -0.016 177.327 177.584 -0.402 0.000 1.165 128 A CA -0.309 51.288 52.037 -0.733 0.000 0.824 128 A CB -0.258 17.944 19.000 -1.329 0.000 1.100 128 A HN 0.722 nan 8.150 nan 0.000 0.516 129 S N 2.571 118.003 115.700 -0.446 0.000 2.433 129 S HA 0.720 5.217 4.470 0.045 0.000 0.310 129 S C -0.954 173.412 174.600 -0.390 0.000 1.097 129 S CA -0.375 57.715 58.200 -0.184 0.000 1.103 129 S CB -0.194 62.959 63.200 -0.078 0.000 0.992 129 S HN 0.410 nan 8.310 nan 0.000 0.469 130 F N 2.655 122.564 119.950 -0.068 0.000 2.508 130 F HA 0.449 5.002 4.527 0.042 0.000 0.325 130 F C 0.555 176.296 175.800 -0.098 0.000 1.090 130 F CA -0.826 57.111 58.000 -0.105 0.000 0.945 130 F CB 1.739 40.687 39.000 -0.088 0.000 1.156 130 F HN 0.336 nan 8.300 nan 0.000 0.463 131 Q N 2.148 121.977 119.800 0.047 0.000 2.571 131 Q HA 0.202 4.569 4.340 0.045 0.000 0.222 131 Q C 0.606 176.665 176.000 0.098 0.000 1.167 131 Q CA -0.071 55.763 55.803 0.052 0.000 0.966 131 Q CB 1.232 30.044 28.738 0.124 0.000 1.274 131 Q HN 0.727 nan 8.270 nan 0.000 0.552 132 S N 1.106 116.805 115.700 -0.002 0.000 2.423 132 S HA -0.063 4.434 4.470 0.045 0.000 0.231 132 S C 0.324 174.932 174.600 0.014 0.000 1.014 132 S CA 0.919 59.106 58.200 -0.022 0.000 0.965 132 S CB -0.033 63.094 63.200 -0.121 0.000 0.785 132 S HN 0.454 nan 8.310 nan 0.000 0.495 133 Y N 2.264 122.582 120.300 0.030 0.000 2.304 133 Y HA 0.491 5.069 4.550 0.047 0.000 0.327 133 Y C 0.871 176.933 175.900 0.271 0.000 1.209 133 Y CA -1.218 56.819 58.100 -0.106 0.000 1.299 133 Y CB 0.701 38.924 38.460 -0.396 0.000 1.249 133 Y HN 0.067 nan 8.280 nan 0.000 0.519 134 S N -0.261 115.745 115.700 0.510 0.000 2.651 134 S HA 0.339 4.836 4.470 0.045 0.000 0.279 134 S C -1.255 173.438 174.600 0.155 0.000 1.148 134 S CA -1.145 57.301 58.200 0.409 0.000 0.837 134 S CB 1.870 65.235 63.200 0.275 0.000 1.138 134 S HN 0.496 nan 8.310 nan 0.000 0.478 135 D N 1.157 121.346 120.400 -0.352 0.000 2.558 135 D HA 0.519 5.186 4.640 0.045 0.000 0.221 135 D C -0.771 175.467 176.300 -0.104 0.000 1.143 135 D CA 0.449 54.163 54.000 -0.477 0.000 1.010 135 D CB -0.294 40.016 40.800 -0.817 0.000 1.068 135 D HN 0.581 nan 8.370 nan 0.000 0.511 136 S N 2.431 118.180 115.700 0.082 0.000 2.570 136 S HA 0.314 4.811 4.470 0.045 0.000 0.286 136 S C -2.285 172.473 174.600 0.264 0.000 1.143 136 S CA -0.985 57.297 58.200 0.137 0.000 0.921 136 S CB 1.631 64.909 63.200 0.130 0.000 1.108 136 S HN 0.044 nan 8.310 nan 0.000 0.456 137 P HA -0.091 nan 4.420 nan 0.000 0.221 137 P C 0.444 177.822 177.300 0.129 0.000 1.145 137 P CA 0.986 64.198 63.100 0.187 0.000 0.795 137 P CB -0.002 31.759 31.700 0.100 0.000 0.775 138 Q N -0.456 119.402 119.800 0.098 0.000 2.237 138 Q HA 0.019 4.386 4.340 0.045 0.000 0.252 138 Q C 1.614 177.616 176.000 0.004 0.000 0.877 138 Q CA -0.390 55.414 55.803 0.002 0.000 1.011 138 Q CB -1.183 27.552 28.738 -0.005 0.000 1.118 138 Q HN 0.514 nan 8.270 nan 0.000 0.458 139 W N 0.472 121.791 121.300 0.032 0.000 2.350 139 W HA -0.163 4.523 4.660 0.044 0.000 0.289 139 W C 0.988 177.498 176.519 -0.014 0.000 1.215 139 W CA 0.290 57.657 57.345 0.037 0.000 1.236 139 W CB -0.938 28.580 29.460 0.097 0.000 1.130 139 W HN 0.076 nan 8.180 nan 0.000 0.541 140 I N 2.508 122.477 120.570 -1.001 0.000 2.142 140 I HA -0.339 3.858 4.170 0.045 0.000 0.240 140 I C 3.052 178.985 176.117 -0.308 0.000 1.078 140 I CA 2.595 63.385 61.300 -0.849 0.000 1.343 140 I CB -0.773 36.721 38.000 -0.844 0.000 1.046 140 I HN 0.046 nan 8.210 nan 0.000 0.405 141 S N 1.082 116.651 115.700 -0.218 0.000 2.423 141 S HA -0.126 4.371 4.470 0.045 0.000 0.231 141 S C 2.059 176.629 174.600 -0.051 0.000 1.014 141 S CA 0.595 58.730 58.200 -0.109 0.000 0.965 141 S CB -0.402 62.747 63.200 -0.085 0.000 0.785 141 S HN 0.385 nan 8.310 nan 0.000 0.495 142 R N 1.029 121.518 120.500 -0.018 0.000 2.075 142 R HA 0.022 4.389 4.340 0.045 0.000 0.232 142 R C 2.793 179.115 176.300 0.036 0.000 1.126 142 R CA 1.303 57.425 56.100 0.037 0.000 0.963 142 R CB -0.825 29.534 30.300 0.097 0.000 0.858 142 R HN 0.551 nan 8.270 nan 0.000 0.435 143 S N 0.728 116.448 115.700 0.035 0.000 2.356 143 S HA -0.114 4.383 4.470 0.045 0.000 0.223 143 S C 2.123 176.680 174.600 -0.072 0.000 1.032 143 S CA 1.320 59.532 58.200 0.019 0.000 1.005 143 S CB -0.177 63.089 63.200 0.109 0.000 0.867 143 S HN 0.118 nan 8.310 nan 0.000 0.449 144 V N 1.557 121.437 119.914 -0.056 0.000 2.324 144 V HA -0.160 3.987 4.120 0.045 0.000 0.250 144 V C 2.705 178.754 176.094 -0.074 0.000 1.060 144 V CA 2.312 64.562 62.300 -0.084 0.000 1.042 144 V CB -1.068 30.715 31.823 -0.066 0.000 0.650 144 V HN 0.513 nan 8.190 nan 0.000 0.450 145 S N 0.301 115.978 115.700 -0.037 0.000 2.355 145 S HA -0.149 4.348 4.470 0.045 0.000 0.222 145 S C 1.859 176.462 174.600 0.005 0.000 1.031 145 S CA 1.296 59.490 58.200 -0.010 0.000 0.993 145 S CB -0.467 62.740 63.200 0.011 0.000 0.859 145 S HN 0.613 nan 8.310 nan 0.000 0.453 146 N N 1.436 120.145 118.700 0.016 0.000 2.149 146 N HA -0.058 4.709 4.740 0.045 0.000 0.188 146 N C 1.680 177.231 175.510 0.068 0.000 1.019 146 N CA 0.811 53.913 53.050 0.087 0.000 0.857 146 N CB -0.682 37.901 38.487 0.159 0.000 0.997 146 N HN 0.202 nan 8.380 nan 0.000 0.426 147 V N 1.514 121.308 119.914 -0.200 0.000 2.307 147 V HA -0.171 3.976 4.120 0.045 0.000 0.245 147 V C 2.086 178.151 176.094 -0.049 0.000 1.045 147 V CA 1.419 63.519 62.300 -0.333 0.000 1.024 147 V CB -0.456 31.041 31.823 -0.543 0.000 0.651 147 V HN 0.289 nan 8.190 nan 0.000 0.449 148 E N 0.328 120.503 120.200 -0.041 0.000 2.097 148 E HA -0.281 4.096 4.350 0.045 0.000 0.196 148 E C 2.301 178.932 176.600 0.052 0.000 1.000 148 E CA 1.509 57.912 56.400 0.004 0.000 0.804 148 E CB -0.377 29.320 29.700 -0.005 0.000 0.740 148 E HN 0.603 nan 8.360 nan 0.000 0.454 149 A N 0.923 123.785 122.820 0.070 0.000 1.940 149 A HA -0.231 4.116 4.320 0.045 0.000 0.219 149 A C 2.049 179.714 177.584 0.135 0.000 1.176 149 A CA 1.350 53.443 52.037 0.093 0.000 0.631 149 A CB -0.207 18.852 19.000 0.098 0.000 0.814 149 A HN 0.131 nan 8.150 nan 0.000 0.446 150 Q N -0.625 119.291 119.800 0.193 0.000 2.302 150 Q HA 0.143 4.510 4.340 0.045 0.000 0.202 150 Q C 2.095 178.280 176.000 0.309 0.000 0.936 150 Q CA 0.682 56.645 55.803 0.266 0.000 0.886 150 Q CB -0.316 28.558 28.738 0.227 0.000 0.986 150 Q HN 0.725 nan 8.270 nan 0.000 0.487 151 L N 0.654 121.996 121.223 0.199 0.000 2.093 151 L HA -0.135 4.232 4.340 0.045 0.000 0.208 151 L C 2.497 179.430 176.870 0.105 0.000 1.085 151 L CA 1.083 56.015 54.840 0.153 0.000 0.755 151 L CB -0.473 41.631 42.059 0.076 0.000 0.904 151 L HN 0.137 nan 8.230 nan 0.000 0.435 152 K N 0.991 121.441 120.400 0.083 0.000 2.173 152 K HA -0.214 4.133 4.320 0.045 0.000 0.207 152 K C 1.759 178.385 176.600 0.043 0.000 1.046 152 K CA 1.523 57.841 56.287 0.052 0.000 0.929 152 K CB 0.043 32.571 32.500 0.046 0.000 0.720 152 K HN 0.215 nan 8.250 nan 0.000 0.453 153 K N -0.998 119.450 120.400 0.080 0.000 2.487 153 K HA 0.040 4.387 4.320 0.045 0.000 0.192 153 K C 0.648 177.203 176.600 -0.075 0.000 1.027 153 K CA 0.556 56.855 56.287 0.020 0.000 1.054 153 K CB 0.422 32.975 32.500 0.088 0.000 0.824 153 K HN 0.489 nan 8.250 nan 0.000 0.510 154 G N 1.343 110.133 108.800 -0.017 0.000 2.141 154 G HA2 -0.261 3.726 3.960 0.045 0.000 0.242 154 G HA3 -0.261 3.726 3.960 0.045 0.000 0.242 154 G C -0.025 174.810 174.900 -0.108 0.000 0.982 154 G CA -0.473 44.584 45.100 -0.072 0.000 0.662 154 G HN 0.182 nan 8.290 nan 0.000 0.527 155 F N 0.776 120.714 119.950 -0.021 0.000 2.563 155 F HA 0.382 4.934 4.527 0.041 0.000 0.363 155 F C 1.628 177.429 175.800 0.002 0.000 1.123 155 F CA 0.952 58.946 58.000 -0.009 0.000 1.307 155 F CB 0.651 39.665 39.000 0.023 0.000 1.115 155 F HN 0.178 nan 8.300 nan 0.000 0.592 156 E N 0.578 120.890 120.200 0.185 0.000 2.539 156 E HA 0.102 4.479 4.350 0.045 0.000 0.215 156 E C -0.506 176.149 176.600 0.092 0.000 0.965 156 E CA 0.066 56.527 56.400 0.101 0.000 1.019 156 E CB 0.541 30.270 29.700 0.049 0.000 1.059 156 E HN 0.621 nan 8.360 nan 0.000 0.496 157 Q N 1.107 121.002 119.800 0.158 0.000 2.359 157 Q HA 0.561 4.928 4.340 0.045 0.000 0.274 157 Q C -0.675 175.397 176.000 0.120 0.000 1.074 157 Q CA -0.642 55.211 55.803 0.082 0.000 0.810 157 Q CB 2.936 31.719 28.738 0.076 0.000 1.342 157 Q HN 0.108 nan 8.270 nan 0.000 0.427 158 I N -1.969 118.601 120.570 0.001 0.000 2.828 158 I HA 0.730 4.927 4.170 0.045 0.000 0.302 158 I C -1.466 174.592 176.117 -0.098 0.000 1.101 158 I CA -1.067 60.273 61.300 0.067 0.000 1.031 158 I CB 2.531 40.610 38.000 0.131 0.000 1.231 158 I HN 0.444 nan 8.210 nan 0.000 0.427 159 K N 4.563 124.993 120.400 0.049 0.000 2.345 159 K HA 0.750 5.097 4.320 0.045 0.000 0.255 159 K C -1.320 175.326 176.600 0.076 0.000 0.934 159 K CA -0.645 55.585 56.287 -0.095 0.000 0.801 159 K CB 2.137 34.604 32.500 -0.056 0.000 1.137 159 K HN 0.720 nan 8.250 nan 0.000 0.424 160 V N 0.073 119.955 119.914 -0.052 0.000 3.040 160 V HA 0.649 4.796 4.120 0.045 0.000 0.312 160 V C -1.201 174.852 176.094 -0.069 0.000 1.115 160 V CA -1.150 61.133 62.300 -0.027 0.000 0.998 160 V CB 1.840 33.593 31.823 -0.117 0.000 1.042 160 V HN 0.575 nan 8.190 nan 0.000 0.433 161 K N 3.074 123.418 120.400 -0.092 0.000 2.143 161 K HA 0.719 5.066 4.320 0.045 0.000 0.272 161 K C -0.360 176.142 176.600 -0.163 0.000 1.001 161 K CA -0.146 56.038 56.287 -0.173 0.000 0.915 161 K CB 1.824 34.137 32.500 -0.311 0.000 1.047 161 K HN 0.973 nan 8.250 nan 0.000 0.458 162 I N -4.017 116.534 120.570 -0.033 0.000 3.239 162 I HA 0.716 4.913 4.170 0.045 0.000 0.314 162 I C 0.692 176.907 176.117 0.164 0.000 1.126 162 I CA -0.675 60.718 61.300 0.155 0.000 0.973 162 I CB 2.248 40.285 38.000 0.063 0.000 1.252 162 I HN 0.625 nan 8.210 nan 0.000 0.463 163 G N 1.140 110.093 108.800 0.255 0.000 2.175 163 G HA2 -0.201 3.786 3.960 0.045 0.000 0.244 163 G HA3 -0.201 3.786 3.960 0.045 0.000 0.244 163 G C 0.809 175.719 174.900 0.016 0.000 0.982 163 G CA 0.264 45.345 45.100 -0.033 0.000 0.641 163 G HN 1.374 nan 8.290 nan 0.000 0.527 164 G N -1.228 107.613 108.800 0.068 0.000 2.838 164 G HA2 0.459 4.446 3.960 0.045 0.000 0.210 164 G HA3 0.459 4.446 3.960 0.045 0.000 0.210 164 G C 0.542 175.250 174.900 -0.321 0.000 1.153 164 G CA 1.920 46.847 45.100 -0.289 0.000 0.778 164 G HN 1.110 nan 8.290 nan 0.000 0.539 165 T N -0.841 113.659 114.554 -0.091 0.000 2.681 165 T HA 0.484 4.861 4.350 0.045 0.000 0.296 165 T C 0.039 174.833 174.700 0.156 0.000 1.157 165 T CA 0.258 62.342 62.100 -0.027 0.000 1.025 165 T CB 1.015 69.846 68.868 -0.062 0.000 1.441 165 T HN 0.271 nan 8.240 nan 0.000 0.504 166 S N 0.651 116.448 115.700 0.162 0.000 2.584 166 S HA 0.250 4.747 4.470 0.045 0.000 0.270 166 S C 1.157 175.925 174.600 0.279 0.000 1.346 166 S CA -0.412 57.913 58.200 0.207 0.000 1.018 166 S CB 0.033 63.325 63.200 0.153 0.000 0.899 166 S HN 0.625 nan 8.310 nan 0.000 0.542 167 F N 2.107 122.128 119.950 0.119 0.000 2.063 167 F HA -0.169 4.384 4.527 0.043 0.000 0.298 167 F C 2.261 178.021 175.800 -0.067 0.000 1.109 167 F CA 2.180 60.182 58.000 0.003 0.000 1.212 167 F CB -0.543 38.374 39.000 -0.138 0.000 0.973 167 F HN 0.716 nan 8.300 nan 0.000 0.480 168 K N -0.242 120.141 120.400 -0.028 0.000 2.032 168 K HA -0.264 4.083 4.320 0.045 0.000 0.209 168 K C 2.188 178.733 176.600 -0.093 0.000 1.048 168 K CA 1.945 58.160 56.287 -0.120 0.000 0.927 168 K CB -0.416 32.096 32.500 0.020 0.000 0.712 168 K HN 0.442 nan 8.250 nan 0.000 0.441 169 E N 0.697 120.927 120.200 0.051 0.000 2.107 169 E HA -0.184 4.193 4.350 0.045 0.000 0.191 169 E C 1.377 178.126 176.600 0.248 0.000 0.982 169 E CA 1.082 57.576 56.400 0.157 0.000 0.809 169 E CB 0.193 30.048 29.700 0.259 0.000 0.756 169 E HN 0.193 nan 8.360 nan 0.000 0.459 170 D N -0.049 120.511 120.400 0.266 0.000 2.117 170 D HA -0.126 4.541 4.640 0.045 0.000 0.198 170 D C 2.023 178.472 176.300 0.248 0.000 0.982 170 D CA 0.723 54.984 54.000 0.434 0.000 0.828 170 D CB -0.078 41.090 40.800 0.613 0.000 0.967 170 D HN 0.083 nan 8.370 nan 0.000 0.464 171 V N 1.008 120.778 119.914 -0.240 0.000 2.332 171 V HA -0.234 3.913 4.120 0.045 0.000 0.248 171 V C 2.604 178.585 176.094 -0.189 0.000 1.055 171 V CA 1.448 63.454 62.300 -0.490 0.000 1.038 171 V CB -0.353 30.819 31.823 -1.085 0.000 0.651 171 V HN 0.150 nan 8.190 nan 0.000 0.450 172 R N -0.939 119.488 120.500 -0.123 0.000 2.096 172 R HA -0.251 4.116 4.340 0.045 0.000 0.240 172 R C 2.412 178.698 176.300 -0.024 0.000 1.139 172 R CA 2.339 58.400 56.100 -0.064 0.000 0.952 172 R CB -0.596 29.677 30.300 -0.045 0.000 0.854 172 R HN 0.741 nan 8.270 nan 0.000 0.436 173 H N -0.160 118.859 119.070 -0.085 0.000 2.293 173 H HA -0.123 4.461 4.556 0.048 0.000 0.300 173 H C 1.973 177.258 175.328 -0.072 0.000 1.082 173 H CA 1.603 57.577 56.048 -0.123 0.000 1.308 173 H CB 0.180 29.960 29.762 0.031 0.000 1.375 173 H HN 0.099 nan 8.280 nan 0.000 0.495 174 I N 1.722 122.221 120.570 -0.118 0.000 2.286 174 I HA -0.243 3.954 4.170 0.045 0.000 0.248 174 I C 2.037 178.029 176.117 -0.209 0.000 1.115 174 I CA 0.840 61.988 61.300 -0.253 0.000 1.392 174 I CB -1.343 36.643 38.000 -0.024 0.000 1.065 174 I HN 0.361 nan 8.210 nan 0.000 0.418 175 N N 1.440 120.106 118.700 -0.056 0.000 2.104 175 N HA -0.131 4.636 4.740 0.045 0.000 0.190 175 N C 1.933 177.425 175.510 -0.029 0.000 1.024 175 N CA 1.767 54.827 53.050 0.016 0.000 0.853 175 N CB -0.271 38.239 38.487 0.038 0.000 1.008 175 N HN 0.388 nan 8.380 nan 0.000 0.424 176 A N 0.721 123.496 122.820 -0.076 0.000 1.969 176 A HA -0.008 4.339 4.320 0.045 0.000 0.218 176 A C 2.354 179.893 177.584 -0.075 0.000 1.169 176 A CA 0.778 52.775 52.037 -0.068 0.000 0.635 176 A CB -0.568 18.378 19.000 -0.090 0.000 0.810 176 A HN 0.222 nan 8.150 nan 0.000 0.445 177 L N -0.883 120.231 121.223 -0.181 0.000 2.093 177 L HA -0.176 4.191 4.340 0.045 0.000 0.208 177 L C 2.768 179.521 176.870 -0.194 0.000 1.085 177 L CA 0.882 55.588 54.840 -0.223 0.000 0.755 177 L CB -0.469 41.368 42.059 -0.370 0.000 0.904 177 L HN 0.352 nan 8.230 nan 0.000 0.435 178 Q N -0.742 118.934 119.800 -0.207 0.000 2.170 178 Q HA -0.240 4.127 4.340 0.045 0.000 0.203 178 Q C 2.110 178.063 176.000 -0.080 0.000 0.976 178 Q CA 1.453 57.136 55.803 -0.200 0.000 0.858 178 Q CB -0.372 28.232 28.738 -0.224 0.000 0.907 178 Q HN 0.597 nan 8.270 nan 0.000 0.433 179 H N -0.466 118.544 119.070 -0.100 0.000 2.415 179 H HA 0.019 4.603 4.556 0.046 0.000 0.297 179 H C 1.490 176.780 175.328 -0.063 0.000 1.048 179 H CA 1.431 57.445 56.048 -0.058 0.000 1.365 179 H CB 0.593 30.330 29.762 -0.041 0.000 1.421 179 H HN 0.097 nan 8.280 nan 0.000 0.533 180 T N 0.123 114.665 114.554 -0.020 0.000 2.770 180 T HA 0.030 4.407 4.350 0.045 0.000 0.263 180 T C 1.957 176.594 174.700 -0.105 0.000 1.039 180 T CA 1.262 63.325 62.100 -0.061 0.000 1.142 180 T CB -0.228 68.618 68.868 -0.035 0.000 0.868 180 T HN 0.496 nan 8.240 nan 0.000 0.435 181 A N -0.091 122.659 122.820 -0.116 0.000 1.924 181 A HA 0.580 4.927 4.320 0.045 0.000 0.211 181 A C 1.395 178.915 177.584 -0.107 0.000 1.198 181 A CA 1.052 53.023 52.037 -0.110 0.000 0.657 181 A CB -0.809 18.110 19.000 -0.135 0.000 0.852 181 A HN 0.847 nan 8.150 nan 0.000 0.454 182 G N -0.934 107.791 108.800 -0.123 0.000 2.782 182 G HA2 -0.078 3.909 3.960 0.045 0.000 0.228 182 G HA3 -0.078 3.909 3.960 0.045 0.000 0.228 182 G C 0.604 175.450 174.900 -0.089 0.000 1.372 182 G CA 0.576 45.616 45.100 -0.101 0.000 0.862 182 G HN 1.535 nan 8.290 nan 0.000 0.547 183 S N -1.434 114.232 115.700 -0.057 0.000 2.540 183 S HA 0.260 4.757 4.470 0.045 0.000 0.218 183 S C 2.273 176.855 174.600 -0.030 0.000 0.977 183 S CA 1.216 59.390 58.200 -0.043 0.000 0.918 183 S CB 0.092 63.290 63.200 -0.003 0.000 0.806 183 S HN 2.115 nan 8.310 nan 0.000 0.496 184 S N 1.597 117.279 115.700 -0.030 0.000 2.423 184 S HA 0.164 4.661 4.470 0.045 0.000 0.231 184 S C 0.738 175.324 174.600 -0.025 0.000 1.014 184 S CA 0.010 58.198 58.200 -0.020 0.000 0.965 184 S CB -0.650 62.540 63.200 -0.017 0.000 0.785 184 S HN 0.451 nan 8.310 nan 0.000 0.495 185 I N 3.261 123.805 120.570 -0.043 0.000 2.352 185 I HA 0.279 4.476 4.170 0.045 0.000 0.290 185 I C 0.206 176.272 176.117 -0.084 0.000 1.036 185 I CA -0.172 61.099 61.300 -0.050 0.000 1.336 185 I CB 0.326 38.291 38.000 -0.059 0.000 1.407 185 I HN 0.077 nan 8.210 nan 0.000 0.497 186 T N 7.995 122.501 114.554 -0.079 0.000 2.884 186 T HA 0.370 4.747 4.350 0.045 0.000 0.298 186 T C 0.124 174.704 174.700 -0.200 0.000 0.998 186 T CA -0.225 61.800 62.100 -0.126 0.000 1.124 186 T CB 0.726 69.527 68.868 -0.112 0.000 0.931 186 T HN 0.484 nan 8.240 nan 0.000 0.531 187 M N 4.264 123.707 119.600 -0.262 0.000 2.253 187 M HA 0.536 5.043 4.480 0.045 0.000 0.314 187 M C -1.571 174.475 176.300 -0.424 0.000 1.019 187 M CA -0.726 54.381 55.300 -0.321 0.000 0.932 187 M CB 0.865 33.268 32.600 -0.328 0.000 1.606 187 M HN 0.513 nan 8.290 nan 0.000 0.430 188 I N 5.629 125.872 120.570 -0.546 0.000 2.359 188 I HA 0.365 4.562 4.170 0.045 0.000 0.294 188 I C -0.942 174.907 176.117 -0.448 0.000 0.987 188 I CA -0.554 60.298 61.300 -0.747 0.000 1.225 188 I CB 1.500 38.744 38.000 -1.261 0.000 1.366 188 I HN 0.604 nan 8.210 nan 0.000 0.466 189 L N 5.455 126.478 121.223 -0.334 0.000 2.287 189 L HA 0.453 4.820 4.340 0.045 0.000 0.287 189 L C -0.736 176.055 176.870 -0.130 0.000 1.022 189 L CA -0.514 54.187 54.840 -0.232 0.000 0.814 189 L CB 1.281 43.183 42.059 -0.262 0.000 1.217 189 L HN 0.505 nan 8.230 nan 0.000 0.420 190 D N 2.292 122.636 120.400 -0.092 0.000 2.414 190 D HA 0.438 5.104 4.640 0.045 0.000 0.232 190 D C 0.383 176.668 176.300 -0.025 0.000 1.070 190 D CA -0.383 53.617 54.000 0.000 0.000 0.839 190 D CB 2.220 43.045 40.800 0.042 0.000 1.079 190 D HN 0.560 nan 8.370 nan 0.000 0.521 191 A N 3.781 126.589 122.820 -0.020 0.000 2.178 191 A HA 0.092 4.439 4.320 0.045 0.000 0.211 191 A C 0.869 178.383 177.584 -0.115 0.000 1.157 191 A CA 0.051 52.012 52.037 -0.127 0.000 0.780 191 A CB -0.674 18.207 19.000 -0.198 0.000 0.828 191 A HN 0.797 nan 8.150 nan 0.000 0.476 192 N N -0.025 118.667 118.700 -0.012 0.000 2.716 192 N HA -0.250 4.517 4.740 0.045 0.000 0.250 192 N C -0.178 175.322 175.510 -0.017 0.000 1.033 192 N CA 0.851 53.904 53.050 0.004 0.000 0.727 192 N CB -1.396 37.082 38.487 -0.015 0.000 0.950 192 N HN 0.672 nan 8.380 nan 0.000 0.541 193 Q N -2.896 116.904 119.800 -0.000 0.000 2.494 193 Q HA -0.306 4.061 4.340 0.045 0.000 0.266 193 Q C 0.983 176.949 176.000 -0.058 0.000 1.053 193 Q CA 0.894 56.700 55.803 0.003 0.000 1.029 193 Q CB -1.732 27.039 28.738 0.054 0.000 1.423 193 Q HN 0.588 nan 8.270 nan 0.000 0.516 194 S N -1.133 114.453 115.700 -0.191 0.000 2.453 194 S HA -0.022 4.475 4.470 0.045 0.000 0.231 194 S C 0.279 174.832 174.600 -0.077 0.000 1.005 194 S CA 0.643 58.705 58.200 -0.229 0.000 0.949 194 S CB 0.218 63.153 63.200 -0.441 0.000 0.774 194 S HN 0.397 nan 8.310 nan 0.000 0.510 195 Y N 1.578 121.907 120.300 0.047 0.000 2.621 195 Y HA 0.522 5.098 4.550 0.043 0.000 0.334 195 Y C 0.169 176.072 175.900 0.005 0.000 1.074 195 Y CA -2.310 55.819 58.100 0.050 0.000 1.149 195 Y CB 0.679 39.189 38.460 0.083 0.000 1.302 195 Y HN 0.238 nan 8.280 nan 0.000 0.501 196 D N -0.690 119.827 120.400 0.195 0.000 2.569 196 D HA 0.489 5.156 4.640 0.045 0.000 0.266 196 D C 0.742 177.067 176.300 0.041 0.000 1.164 196 D CA -0.390 53.650 54.000 0.067 0.000 1.071 196 D CB 0.561 41.380 40.800 0.032 0.000 1.183 196 D HN 0.517 nan 8.370 nan 0.000 0.613 197 A N -0.233 122.578 122.820 -0.014 0.000 1.933 197 A HA 0.090 4.436 4.320 0.045 0.000 0.218 197 A C 2.114 179.710 177.584 0.020 0.000 1.175 197 A CA 2.338 54.366 52.037 -0.014 0.000 0.628 197 A CB -1.305 17.665 19.000 -0.049 0.000 0.814 197 A HN 0.664 nan 8.150 nan 0.000 0.444 198 A N -0.274 122.537 122.820 -0.015 0.000 1.930 198 A HA 0.219 4.566 4.320 0.045 0.000 0.217 198 A C 2.440 179.995 177.584 -0.048 0.000 1.175 198 A CA 1.885 53.910 52.037 -0.019 0.000 0.627 198 A CB -0.808 18.159 19.000 -0.055 0.000 0.815 198 A HN 0.971 nan 8.150 nan 0.000 0.443 199 A N -0.271 122.485 122.820 -0.106 0.000 1.929 199 A HA 0.292 4.639 4.320 0.045 0.000 0.216 199 A C 2.462 179.766 177.584 -0.467 0.000 1.176 199 A CA 1.666 53.529 52.037 -0.291 0.000 0.628 199 A CB -0.875 17.985 19.000 -0.234 0.000 0.816 199 A HN 0.932 nan 8.150 nan 0.000 0.444 200 A N -1.015 121.645 122.820 -0.268 0.000 1.877 200 A HA -0.074 4.273 4.320 0.045 0.000 0.216 200 A C 1.999 179.663 177.584 0.132 0.000 1.186 200 A CA 1.564 53.584 52.037 -0.028 0.000 0.620 200 A CB -0.799 18.291 19.000 0.150 0.000 0.822 200 A HN 0.608 nan 8.150 nan 0.000 0.443 201 F N 0.993 120.929 119.950 -0.024 0.000 2.192 201 F HA -0.195 4.360 4.527 0.047 0.000 0.301 201 F C 2.026 177.764 175.800 -0.104 0.000 1.079 201 F CA 1.984 59.974 58.000 -0.018 0.000 1.303 201 F CB -0.156 38.812 39.000 -0.054 0.000 1.024 201 F HN 0.170 nan 8.300 nan 0.000 0.494 202 K N -1.278 118.984 120.400 -0.229 0.000 2.281 202 K HA -0.240 4.106 4.320 0.045 0.000 0.203 202 K C 1.600 177.897 176.600 -0.505 0.000 1.046 202 K CA 1.669 57.624 56.287 -0.552 0.000 0.938 202 K CB -0.514 31.330 32.500 -1.093 0.000 0.737 202 K HN 0.406 nan 8.250 nan 0.000 0.458 203 W N 1.051 122.122 121.300 -0.382 0.000 2.800 203 W HA -0.048 4.637 4.660 0.042 0.000 0.249 203 W C 2.009 177.954 176.519 -0.958 0.000 1.294 203 W CA 0.373 57.435 57.345 -0.471 0.000 1.402 203 W CB 0.086 29.147 29.460 -0.665 0.000 1.126 203 W HN 0.124 nan 8.180 nan 0.000 0.652 204 E N 1.589 121.411 120.200 -0.630 0.000 2.153 204 E HA -0.236 4.141 4.350 0.045 0.000 0.194 204 E C 2.133 178.494 176.600 -0.398 0.000 0.988 204 E CA 1.662 57.760 56.400 -0.503 0.000 0.811 204 E CB -0.161 28.993 29.700 -0.910 0.000 0.746 204 E HN 0.403 nan 8.360 nan 0.000 0.466 205 R N -1.117 119.103 120.500 -0.466 0.000 2.235 205 R HA -0.105 4.262 4.340 0.045 0.000 0.213 205 R C 1.368 177.270 176.300 -0.662 0.000 1.059 205 R CA 1.323 57.133 56.100 -0.484 0.000 0.997 205 R CB -0.532 29.467 30.300 -0.501 0.000 0.884 205 R HN 0.245 nan 8.270 nan 0.000 0.462 206 Y N -0.461 119.504 120.300 -0.558 0.000 2.476 206 Y HA 0.121 4.695 4.550 0.041 0.000 0.283 206 Y C 1.692 177.181 175.900 -0.686 0.000 1.109 206 Y CA 0.220 57.749 58.100 -0.950 0.000 1.246 206 Y CB 0.015 37.665 38.460 -1.350 0.000 1.068 206 Y HN -0.123 nan 8.280 nan 0.000 0.552 207 F N -0.038 119.857 119.950 -0.092 0.000 2.102 207 F HA -0.201 4.355 4.527 0.049 0.000 0.298 207 F C 2.490 178.302 175.800 0.019 0.000 1.105 207 F CA 1.050 59.111 58.000 0.101 0.000 1.239 207 F CB -1.371 37.704 39.000 0.126 0.000 0.991 207 F HN -0.116 nan 8.300 nan 0.000 0.474 208 S N -0.128 115.641 115.700 0.115 0.000 2.380 208 S HA -0.210 4.287 4.470 0.045 0.000 0.229 208 S C 1.851 176.460 174.600 0.016 0.000 1.043 208 S CA 1.676 59.896 58.200 0.034 0.000 1.038 208 S CB -0.255 62.909 63.200 -0.060 0.000 0.872 208 S HN 0.379 nan 8.310 nan 0.000 0.456 209 E N -0.916 119.237 120.200 -0.078 0.000 2.230 209 E HA 0.018 4.395 4.350 0.045 0.000 0.192 209 E C -0.028 176.644 176.600 0.121 0.000 0.987 209 E CA 0.303 56.665 56.400 -0.064 0.000 0.841 209 E CB 0.016 29.580 29.700 -0.226 0.000 0.783 209 E HN 0.495 nan 8.360 nan 0.000 0.481 210 W N 1.466 122.860 121.300 0.156 0.000 2.381 210 W HA 0.181 4.861 4.660 0.033 0.000 0.329 210 W C 1.437 178.016 176.519 0.099 0.000 1.157 210 W CA -0.403 57.028 57.345 0.142 0.000 1.240 210 W CB 0.900 30.483 29.460 0.205 0.000 1.199 210 W HN -0.102 nan 8.180 nan 0.000 0.579 211 T N -2.264 112.468 114.554 0.297 0.000 3.003 211 T HA -0.072 4.305 4.350 0.045 0.000 0.261 211 T C 0.686 175.447 174.700 0.102 0.000 1.003 211 T CA 0.071 62.271 62.100 0.167 0.000 0.917 211 T CB -0.052 68.887 68.868 0.118 0.000 1.084 211 T HN 0.331 nan 8.240 nan 0.000 0.522 212 N N 1.383 120.125 118.700 0.069 0.000 2.268 212 N HA 0.106 4.873 4.740 0.045 0.000 0.204 212 N C -0.066 175.395 175.510 -0.083 0.000 1.124 212 N CA -0.414 52.620 53.050 -0.028 0.000 0.838 212 N CB -0.172 38.265 38.487 -0.083 0.000 0.994 212 N HN 0.307 nan 8.380 nan 0.000 0.489 213 I N 1.763 122.311 120.570 -0.037 0.000 2.421 213 I HA 0.160 4.357 4.170 0.045 0.000 0.291 213 I C 1.785 177.813 176.117 -0.148 0.000 1.089 213 I CA -0.239 60.990 61.300 -0.118 0.000 1.354 213 I CB 0.211 38.174 38.000 -0.062 0.000 1.413 213 I HN 0.132 nan 8.210 nan 0.000 0.513 214 G N 7.281 115.928 108.800 -0.255 0.000 2.480 214 G HA2 -0.125 3.861 3.960 0.045 0.000 0.216 214 G HA3 -0.125 3.861 3.960 0.045 0.000 0.216 214 G C 0.075 174.974 174.900 -0.003 0.000 1.200 214 G CA 0.772 45.730 45.100 -0.236 0.000 0.782 214 G HN 0.739 nan 8.290 nan 0.000 0.554 215 W N -3.149 118.040 121.300 -0.185 0.000 2.982 215 W HA 0.631 5.313 4.660 0.037 0.000 0.344 215 W C -1.932 174.480 176.519 -0.179 0.000 1.215 215 W CA -1.650 55.587 57.345 -0.179 0.000 1.182 215 W CB 0.460 29.840 29.460 -0.133 0.000 1.437 215 W HN 0.114 nan 8.180 nan 0.000 0.570 216 L N 2.615 123.949 121.223 0.184 0.000 2.257 216 L HA 0.492 4.859 4.340 0.045 0.000 0.290 216 L C -0.108 176.957 176.870 0.326 0.000 1.044 216 L CA -0.453 54.477 54.840 0.150 0.000 0.810 216 L CB 0.985 43.120 42.059 0.126 0.000 1.193 216 L HN 0.571 nan 8.230 nan 0.000 0.425 217 E N 4.256 124.646 120.200 0.317 0.000 2.174 217 E HA 0.177 4.554 4.350 0.045 0.000 0.282 217 E C -0.487 176.268 176.600 0.259 0.000 0.992 217 E CA -0.329 56.291 56.400 0.367 0.000 0.803 217 E CB 0.557 30.510 29.700 0.421 0.000 1.090 217 E HN 0.667 nan 8.360 nan 0.000 0.396 218 E N 3.512 123.894 120.200 0.303 0.000 2.149 218 E HA -0.190 4.187 4.350 0.045 0.000 0.191 218 E C -1.785 174.933 176.600 0.196 0.000 1.384 218 E CA -0.057 56.530 56.400 0.313 0.000 0.698 218 E CB -0.397 29.486 29.700 0.305 0.000 1.086 218 E HN 0.543 nan 8.360 nan 0.000 0.338 219 P HA -0.129 nan 4.420 nan 0.000 0.218 219 P C 0.557 177.885 177.300 0.048 0.000 1.149 219 P CA 1.404 64.583 63.100 0.132 0.000 0.817 219 P CB 0.237 32.031 31.700 0.157 0.000 0.785 220 L N -2.020 119.158 121.223 -0.074 0.000 2.309 220 L HA 0.562 4.929 4.340 0.045 0.000 0.261 220 L C -2.701 174.126 176.870 -0.072 0.000 1.021 220 L CA -3.175 51.590 54.840 -0.126 0.000 0.823 220 L CB 1.449 43.294 42.059 -0.356 0.000 1.366 220 L HN -0.393 nan 8.230 nan 0.000 0.423 221 P HA 0.105 nan 4.420 nan 0.000 0.271 221 P C -0.217 177.044 177.300 -0.065 0.000 1.233 221 P CA -0.007 63.102 63.100 0.016 0.000 0.789 221 P CB 0.373 32.100 31.700 0.046 0.000 0.951 222 F N -0.639 119.384 119.950 0.122 0.000 2.732 222 F HA 0.037 4.590 4.527 0.043 0.000 0.303 222 F C 1.706 177.533 175.800 0.046 0.000 1.110 222 F CA 0.577 58.621 58.000 0.073 0.000 1.355 222 F CB -0.419 38.545 39.000 -0.059 0.000 1.081 222 F HN 0.203 nan 8.300 nan 0.000 0.565 223 D N -0.093 120.394 120.400 0.146 0.000 2.149 223 D HA -0.122 4.545 4.640 0.045 0.000 0.198 223 D C 0.925 177.274 176.300 0.080 0.000 0.990 223 D CA 1.254 55.310 54.000 0.092 0.000 0.839 223 D CB 0.043 40.879 40.800 0.059 0.000 0.948 223 D HN 0.259 nan 8.370 nan 0.000 0.460 224 Q N 0.225 120.075 119.800 0.083 0.000 2.721 224 Q HA 0.192 4.559 4.340 0.045 0.000 0.257 224 Q C -1.901 174.170 176.000 0.119 0.000 1.070 224 Q CA -1.591 54.256 55.803 0.073 0.000 0.910 224 Q CB 1.623 30.386 28.738 0.041 0.000 1.163 224 Q HN 0.066 nan 8.270 nan 0.000 0.501 225 P HA -0.217 nan 4.420 nan 0.000 0.217 225 P C 1.306 178.700 177.300 0.157 0.000 1.151 225 P CA 1.308 64.505 63.100 0.162 0.000 0.849 225 P CB 0.494 32.254 31.700 0.099 0.000 0.787 226 Q N -0.663 119.195 119.800 0.096 0.000 2.226 226 Q HA -0.157 4.210 4.340 0.045 0.000 0.204 226 Q C 1.562 177.598 176.000 0.060 0.000 0.975 226 Q CA 1.316 57.161 55.803 0.070 0.000 0.866 226 Q CB -0.886 27.877 28.738 0.043 0.000 0.915 226 Q HN 0.390 nan 8.270 nan 0.000 0.440 227 D N -0.994 119.435 120.400 0.048 0.000 2.194 227 D HA -0.097 4.570 4.640 0.045 0.000 0.204 227 D C 1.720 177.983 176.300 -0.061 0.000 0.964 227 D CA 0.546 54.535 54.000 -0.020 0.000 0.846 227 D CB -0.205 40.559 40.800 -0.060 0.000 0.962 227 D HN 0.285 nan 8.370 nan 0.000 0.490 228 Y N 1.800 122.080 120.300 -0.034 0.000 2.097 228 Y HA -0.251 4.325 4.550 0.043 0.000 0.282 228 Y C 2.563 178.471 175.900 0.012 0.000 1.152 228 Y CA 1.621 59.706 58.100 -0.024 0.000 1.136 228 Y CB -0.433 38.005 38.460 -0.037 0.000 0.975 228 Y HN -0.068 nan 8.280 nan 0.000 0.498 229 A N 0.057 122.981 122.820 0.174 0.000 1.865 229 A HA -0.315 4.032 4.320 0.045 0.000 0.217 229 A C 2.357 179.984 177.584 0.070 0.000 1.191 229 A CA 2.121 54.223 52.037 0.109 0.000 0.623 229 A CB -1.034 18.016 19.000 0.083 0.000 0.826 229 A HN 0.578 nan 8.150 nan 0.000 0.444 230 M N -1.059 118.567 119.600 0.042 0.000 2.082 230 M HA -0.214 4.293 4.480 0.045 0.000 0.258 230 M C 2.148 178.462 176.300 0.023 0.000 1.071 230 M CA 2.546 57.856 55.300 0.017 0.000 1.103 230 M CB -0.297 32.298 32.600 -0.009 0.000 1.307 230 M HN 0.411 nan 8.290 nan 0.000 0.409 231 L N 0.466 121.693 121.223 0.007 0.000 2.046 231 L HA -0.206 4.161 4.340 0.045 0.000 0.208 231 L C 2.541 179.469 176.870 0.097 0.000 1.077 231 L CA 1.952 56.816 54.840 0.039 0.000 0.747 231 L CB -0.802 41.234 42.059 -0.038 0.000 0.896 231 L HN 0.341 nan 8.230 nan 0.000 0.432 232 R N -0.655 119.899 120.500 0.090 0.000 2.105 232 R HA -0.161 4.206 4.340 0.045 0.000 0.239 232 R C 2.359 178.722 176.300 0.105 0.000 1.135 232 R CA 1.518 57.684 56.100 0.110 0.000 0.967 232 R CB -0.317 30.051 30.300 0.114 0.000 0.861 232 R HN 0.683 nan 8.270 nan 0.000 0.442 233 S N -0.309 115.446 115.700 0.091 0.000 2.515 233 S HA -0.049 4.448 4.470 0.045 0.000 0.231 233 S C 1.445 176.108 174.600 0.105 0.000 0.987 233 S CA 0.493 58.743 58.200 0.083 0.000 0.936 233 S CB 0.003 63.239 63.200 0.059 0.000 0.766 233 S HN 0.400 nan 8.310 nan 0.000 0.528 234 R N -0.249 120.340 120.500 0.149 0.000 2.404 234 R HA 0.449 4.815 4.340 0.045 0.000 0.237 234 R C -0.210 176.286 176.300 0.326 0.000 0.907 234 R CA -0.130 56.109 56.100 0.233 0.000 1.063 234 R CB 0.234 30.668 30.300 0.225 0.000 1.134 234 R HN 0.352 nan 8.270 nan 0.000 0.529 235 L N 0.215 121.589 121.223 0.251 0.000 2.360 235 L HA 0.267 4.634 4.340 0.045 0.000 0.271 235 L C 0.917 177.884 176.870 0.162 0.000 1.057 235 L CA -0.265 54.719 54.840 0.241 0.000 0.803 235 L CB 1.905 44.105 42.059 0.234 0.000 1.207 235 L HN -0.067 nan 8.230 nan 0.000 0.445 236 S N 0.579 116.374 115.700 0.160 0.000 2.605 236 S HA 0.122 4.619 4.470 0.045 0.000 0.217 236 S C -0.027 174.586 174.600 0.021 0.000 0.958 236 S CA -0.261 58.001 58.200 0.103 0.000 0.919 236 S CB -0.093 63.191 63.200 0.140 0.000 0.780 236 S HN 0.434 nan 8.310 nan 0.000 0.507 237 V N -0.813 119.058 119.914 -0.072 0.000 2.962 237 V HA 0.700 4.847 4.120 0.045 0.000 0.313 237 V C -3.022 173.036 176.094 -0.060 0.000 1.099 237 V CA -2.873 59.334 62.300 -0.155 0.000 0.971 237 V CB 1.507 33.032 31.823 -0.498 0.000 1.028 237 V HN -0.175 nan 8.190 nan 0.000 0.430 238 P HA 0.307 nan 4.420 nan 0.000 0.270 238 P C -0.735 176.599 177.300 0.057 0.000 1.223 238 P CA -0.083 63.029 63.100 0.019 0.000 0.785 238 P CB 0.953 32.656 31.700 0.006 0.000 0.923 239 V N 0.963 120.903 119.914 0.044 0.000 2.448 239 V HA 0.629 4.776 4.120 0.045 0.000 0.295 239 V C 0.267 176.362 176.094 0.002 0.000 1.025 239 V CA -0.620 61.741 62.300 0.102 0.000 0.859 239 V CB 1.239 33.168 31.823 0.176 0.000 0.988 239 V HN 0.793 nan 8.190 nan 0.000 0.431 240 A N 3.360 126.162 122.820 -0.030 0.000 2.356 240 A HA 1.068 5.415 4.320 0.045 0.000 0.323 240 A C 0.185 177.797 177.584 0.047 0.000 1.119 240 A CA 0.076 51.979 52.037 -0.223 0.000 0.790 240 A CB 1.941 20.449 19.000 -0.820 0.000 1.273 240 A HN 1.515 nan 8.150 nan 0.000 0.452 241 G N -1.319 107.491 108.800 0.017 0.000 2.325 241 G HA2 0.578 4.565 3.960 0.045 0.000 0.295 241 G HA3 0.578 4.565 3.960 0.045 0.000 0.295 241 G C 0.325 175.233 174.900 0.013 0.000 1.274 241 G CA 0.711 45.896 45.100 0.142 0.000 0.857 241 G HN 2.356 nan 8.290 nan 0.000 0.499 242 G N -0.747 107.950 108.800 -0.172 0.000 2.135 242 G HA2 -0.098 3.889 3.960 0.045 0.000 0.183 242 G HA3 -0.098 3.889 3.960 0.045 0.000 0.183 242 G C 0.915 175.715 174.900 -0.166 0.000 1.004 242 G CA 1.288 46.154 45.100 -0.390 0.000 0.677 242 G HN 1.608 nan 8.290 nan 0.000 0.512 243 E N 0.124 120.227 120.200 -0.161 0.000 2.160 243 E HA -0.174 4.203 4.350 0.045 0.000 0.195 243 E C 1.541 178.168 176.600 0.046 0.000 0.991 243 E CA 1.482 57.773 56.400 -0.180 0.000 0.810 243 E CB -0.364 28.944 29.700 -0.654 0.000 0.742 243 E HN 0.623 nan 8.360 nan 0.000 0.466 244 N N -0.039 118.616 118.700 -0.074 0.000 2.280 244 N HA 0.090 4.857 4.740 0.045 0.000 0.192 244 N C -0.283 175.124 175.510 -0.172 0.000 1.109 244 N CA -0.340 52.658 53.050 -0.086 0.000 0.855 244 N CB 0.238 38.641 38.487 -0.140 0.000 0.974 244 N HN 0.089 nan 8.380 nan 0.000 0.482 245 M N 0.964 120.391 119.600 -0.287 0.000 2.249 245 M HA 0.013 4.520 4.480 0.045 0.000 0.340 245 M C 1.154 177.331 176.300 -0.205 0.000 1.166 245 M CA 0.703 55.748 55.300 -0.427 0.000 1.115 245 M CB 0.350 32.354 32.600 -0.993 0.000 1.606 245 M HN 0.065 nan 8.290 nan 0.000 0.448 246 K N 0.843 121.134 120.400 -0.181 0.000 2.400 246 K HA 0.285 4.632 4.320 0.045 0.000 0.194 246 K C 0.983 177.573 176.600 -0.016 0.000 1.033 246 K CA 0.454 56.703 56.287 -0.064 0.000 1.021 246 K CB 0.492 32.950 32.500 -0.069 0.000 0.808 246 K HN 0.924 nan 8.250 nan 0.000 0.505 247 G N 0.326 109.096 108.800 -0.050 0.000 2.325 247 G HA2 0.034 4.021 3.960 0.045 0.000 0.295 247 G HA3 0.034 4.021 3.960 0.045 0.000 0.295 247 G C -2.701 172.254 174.900 0.091 0.000 1.274 247 G CA -0.846 44.288 45.100 0.056 0.000 0.857 247 G HN -0.336 nan 8.290 nan 0.000 0.499 248 P HA -0.020 nan 4.420 nan 0.000 0.215 248 P C 2.227 179.591 177.300 0.106 0.000 1.157 248 P CA 2.677 65.881 63.100 0.173 0.000 0.868 248 P CB 0.038 31.796 31.700 0.096 0.000 0.788 249 A N -0.313 122.532 122.820 0.042 0.000 1.986 249 A HA -0.284 4.063 4.320 0.045 0.000 0.220 249 A C 2.195 179.758 177.584 -0.036 0.000 1.171 249 A CA 1.665 53.709 52.037 0.012 0.000 0.640 249 A CB -1.197 17.801 19.000 -0.003 0.000 0.811 249 A HN 0.255 nan 8.150 nan 0.000 0.451 250 Q N -2.057 117.675 119.800 -0.114 0.000 2.187 250 Q HA -0.094 4.273 4.340 0.045 0.000 0.199 250 Q C 1.741 177.566 176.000 -0.291 0.000 0.957 250 Q CA 1.219 56.885 55.803 -0.227 0.000 0.857 250 Q CB -0.186 28.345 28.738 -0.344 0.000 0.929 250 Q HN 0.896 nan 8.270 nan 0.000 0.453 251 Y N 0.038 120.251 120.300 -0.145 0.000 2.293 251 Y HA -0.201 4.377 4.550 0.046 0.000 0.291 251 Y C 2.403 178.172 175.900 -0.219 0.000 1.137 251 Y CA 0.404 58.386 58.100 -0.198 0.000 1.202 251 Y CB -0.080 38.262 38.460 -0.197 0.000 0.990 251 Y HN -0.119 nan 8.280 nan 0.000 0.537 252 V N 1.617 121.540 119.914 0.014 0.000 2.231 252 V HA -0.314 3.833 4.120 0.045 0.000 0.250 252 V C -0.272 175.781 176.094 -0.068 0.000 1.058 252 V CA 2.542 64.840 62.300 -0.004 0.000 1.022 252 V CB -1.808 30.076 31.823 0.103 0.000 0.640 252 V HN 0.320 nan 8.190 nan 0.000 0.445 253 P HA -0.142 nan 4.420 nan 0.000 0.218 253 P C 1.916 179.183 177.300 -0.055 0.000 1.149 253 P CA 1.555 64.640 63.100 -0.025 0.000 0.817 253 P CB -0.090 31.601 31.700 -0.014 0.000 0.785 254 L N -1.218 119.953 121.223 -0.087 0.000 2.046 254 L HA -0.124 4.243 4.340 0.045 0.000 0.208 254 L C 2.772 179.554 176.870 -0.147 0.000 1.077 254 L CA 1.305 56.097 54.840 -0.079 0.000 0.747 254 L CB -0.901 41.112 42.059 -0.077 0.000 0.896 254 L HN -0.070 nan 8.230 nan 0.000 0.432 255 L N -1.316 119.706 121.223 -0.335 0.000 2.095 255 L HA -0.096 4.271 4.340 0.045 0.000 0.204 255 L C 2.714 179.360 176.870 -0.373 0.000 1.080 255 L CA 0.662 55.132 54.840 -0.617 0.000 0.759 255 L CB -0.526 40.597 42.059 -1.561 0.000 0.914 255 L HN 0.142 nan 8.230 nan 0.000 0.439 256 S N -0.101 115.485 115.700 -0.190 0.000 2.374 256 S HA -0.248 4.249 4.470 0.045 0.000 0.227 256 S C 1.738 176.393 174.600 0.091 0.000 1.037 256 S CA 1.427 59.719 58.200 0.153 0.000 1.024 256 S CB -0.251 63.049 63.200 0.167 0.000 0.861 256 S HN 0.497 nan 8.310 nan 0.000 0.456 257 Q N -0.058 119.758 119.800 0.028 0.000 2.365 257 Q HA 0.269 4.636 4.340 0.045 0.000 0.203 257 Q C -0.307 175.719 176.000 0.044 0.000 0.929 257 Q CA -0.155 55.674 55.803 0.043 0.000 0.948 257 Q CB 0.161 28.924 28.738 0.041 0.000 1.043 257 Q HN 0.333 nan 8.270 nan 0.000 0.505 258 R N -1.346 119.169 120.500 0.026 0.000 3.423 258 R HA -0.206 4.161 4.340 0.045 0.000 0.271 258 R C 0.304 176.631 176.300 0.045 0.000 1.093 258 R CA 0.333 56.454 56.100 0.035 0.000 0.730 258 R CB -2.907 27.430 30.300 0.061 0.000 1.190 258 R HN 0.383 nan 8.270 nan 0.000 0.437 259 C N -0.212 119.108 119.300 0.034 0.000 2.468 259 C HA 0.154 4.641 4.460 0.045 0.000 0.277 259 C C 1.123 176.174 174.990 0.101 0.000 1.400 259 C CA 0.311 59.385 59.018 0.093 0.000 1.770 259 C CB -0.352 27.426 27.740 0.063 0.000 1.905 259 C HN 0.371 nan 8.230 nan 0.000 0.519 260 L N 0.244 121.478 121.223 0.018 0.000 2.445 260 L HA 0.330 4.697 4.340 0.045 0.000 0.262 260 L C 0.017 176.853 176.870 -0.057 0.000 0.974 260 L CA -0.338 54.497 54.840 -0.009 0.000 0.822 260 L CB 1.756 43.776 42.059 -0.064 0.000 1.339 260 L HN -0.001 nan 8.230 nan 0.000 0.409 261 D N 1.826 122.180 120.400 -0.077 0.000 2.213 261 D HA 0.162 4.829 4.640 0.045 0.000 0.205 261 D C 0.190 176.347 176.300 -0.239 0.000 0.961 261 D CA 1.480 55.400 54.000 -0.133 0.000 0.853 261 D CB 0.934 41.660 40.800 -0.123 0.000 0.967 261 D HN 0.257 nan 8.370 nan 0.000 0.496 262 I N 1.477 121.864 120.570 -0.306 0.000 2.499 262 I HA 0.241 4.438 4.170 0.045 0.000 0.288 262 I C -0.058 175.853 176.117 -0.343 0.000 1.048 262 I CA -0.922 60.126 61.300 -0.421 0.000 1.062 262 I CB 2.498 40.072 38.000 -0.711 0.000 1.238 262 I HN -0.164 nan 8.210 nan 0.000 0.426 263 I N 2.369 122.740 120.570 -0.333 0.000 2.677 263 I HA 0.531 4.728 4.170 0.045 0.000 0.305 263 I C -0.512 175.452 176.117 -0.255 0.000 0.988 263 I CA -0.305 60.809 61.300 -0.309 0.000 1.260 263 I CB 1.141 38.807 38.000 -0.558 0.000 1.410 263 I HN 0.610 nan 8.210 nan 0.000 0.523 264 Q N 4.082 123.818 119.800 -0.107 0.000 3.230 264 Q HA 0.382 4.749 4.340 0.045 0.000 0.303 264 Q C -2.537 173.543 176.000 0.135 0.000 0.884 264 Q CA -1.793 54.029 55.803 0.032 0.000 0.859 264 Q CB 1.164 29.997 28.738 0.158 0.000 1.432 264 Q HN 0.530 nan 8.270 nan 0.000 0.403 265 P HA 0.003 nan 4.420 nan 0.000 0.272 265 P C -0.670 176.886 177.300 0.427 0.000 1.223 265 P CA 0.041 63.295 63.100 0.256 0.000 0.784 265 P CB 1.174 32.904 31.700 0.051 0.000 0.923 266 D N 1.384 121.978 120.400 0.323 0.000 2.391 266 D HA 0.105 4.772 4.640 0.045 0.000 0.245 266 D C 1.281 177.622 176.300 0.069 0.000 1.069 266 D CA -0.809 53.256 54.000 0.109 0.000 0.831 266 D CB 1.968 42.583 40.800 -0.309 0.000 1.204 266 D HN -0.097 nan 8.370 nan 0.000 0.503 267 V N 4.160 123.916 119.914 -0.264 0.000 2.324 267 V HA -0.250 3.897 4.120 0.045 0.000 0.250 267 V C 2.304 178.341 176.094 -0.095 0.000 1.060 267 V CA 1.653 63.697 62.300 -0.426 0.000 1.042 267 V CB -0.383 31.066 31.823 -0.624 0.000 0.650 267 V HN 0.694 nan 8.190 nan 0.000 0.450 268 M N -1.410 118.143 119.600 -0.079 0.000 2.659 268 M HA -0.007 4.500 4.480 0.045 0.000 0.243 268 M C 1.586 178.021 176.300 0.226 0.000 1.111 268 M CA 1.125 56.453 55.300 0.045 0.000 1.070 268 M CB -0.264 32.358 32.600 0.037 0.000 1.525 268 M HN 0.522 nan 8.290 nan 0.000 0.517 269 H N -1.210 117.906 119.070 0.077 0.000 2.740 269 H HA 0.164 4.747 4.556 0.045 0.000 0.265 269 H C 0.801 176.168 175.328 0.066 0.000 0.978 269 H CA -0.455 55.635 56.048 0.070 0.000 1.198 269 H CB 0.821 30.617 29.762 0.057 0.000 1.467 269 H HN 0.204 nan 8.280 nan 0.000 0.511 270 V N -0.635 119.413 119.914 0.223 0.000 3.234 270 V HA 0.203 4.349 4.120 0.045 0.000 0.317 270 V C 0.563 176.729 176.094 0.120 0.000 1.081 270 V CA -1.067 61.334 62.300 0.168 0.000 1.037 270 V CB 1.501 33.460 31.823 0.227 0.000 1.148 270 V HN 0.178 nan 8.190 nan 0.000 0.453 271 N N 2.298 121.050 118.700 0.087 0.000 3.115 271 N HA 0.373 5.140 4.740 0.045 0.000 0.305 271 N C 0.544 176.088 175.510 0.056 0.000 1.305 271 N CA 1.160 54.242 53.050 0.053 0.000 1.154 271 N CB -0.208 38.292 38.487 0.022 0.000 1.454 271 N HN 1.380 nan 8.380 nan 0.000 0.551 272 G N 0.247 109.089 108.800 0.070 0.000 2.619 272 G HA2 -0.224 3.763 3.960 0.045 0.000 0.686 272 G HA3 -0.224 3.763 3.960 0.045 0.000 0.686 272 G C 0.518 175.469 174.900 0.085 0.000 1.256 272 G CA -0.650 44.483 45.100 0.056 0.000 0.826 272 G HN 0.201 nan 8.290 nan 0.000 0.619 273 I N 0.131 120.735 120.570 0.058 0.000 2.439 273 I HA 0.048 4.245 4.170 0.045 0.000 0.251 273 I C 2.066 178.239 176.117 0.093 0.000 1.139 273 I CA 2.211 63.570 61.300 0.098 0.000 1.438 273 I CB -0.155 37.894 38.000 0.083 0.000 1.085 273 I HN 0.569 nan 8.210 nan 0.000 0.427 274 D N 0.545 120.975 120.400 0.050 0.000 2.084 274 D HA -0.192 4.475 4.640 0.045 0.000 0.194 274 D C 1.984 178.283 176.300 -0.003 0.000 0.990 274 D CA 1.429 55.419 54.000 -0.016 0.000 0.826 274 D CB -0.187 40.620 40.800 0.012 0.000 0.971 274 D HN 0.379 nan 8.370 nan 0.000 0.453 275 E N 0.566 120.791 120.200 0.042 0.000 2.097 275 E HA -0.171 4.206 4.350 0.045 0.000 0.196 275 E C 1.830 178.474 176.600 0.074 0.000 1.000 275 E CA 0.467 56.898 56.400 0.052 0.000 0.804 275 E CB -0.535 29.204 29.700 0.064 0.000 0.740 275 E HN 0.272 nan 8.360 nan 0.000 0.454 276 F N 1.613 121.553 119.950 -0.017 0.000 2.091 276 F HA -0.253 4.300 4.527 0.044 0.000 0.299 276 F C 2.050 177.811 175.800 -0.066 0.000 1.103 276 F CA 1.769 59.758 58.000 -0.018 0.000 1.228 276 F CB -0.010 38.991 39.000 0.001 0.000 0.984 276 F HN -0.136 nan 8.300 nan 0.000 0.477 277 R N 0.076 120.527 120.500 -0.080 0.000 2.081 277 R HA -0.169 4.198 4.340 0.045 0.000 0.235 277 R C 1.845 178.012 176.300 -0.223 0.000 1.131 277 R CA 1.550 57.515 56.100 -0.226 0.000 0.960 277 R CB -0.723 29.390 30.300 -0.311 0.000 0.856 277 R HN 0.325 nan 8.270 nan 0.000 0.436 278 D N 0.316 120.633 120.400 -0.139 0.000 2.178 278 D HA -0.136 4.531 4.640 0.045 0.000 0.201 278 D C 1.899 178.127 176.300 -0.119 0.000 0.980 278 D CA 0.936 54.888 54.000 -0.080 0.000 0.842 278 D CB -0.286 40.503 40.800 -0.019 0.000 0.948 278 D HN 0.238 nan 8.370 nan 0.000 0.472 279 C N 0.398 119.578 119.300 -0.200 0.000 2.453 279 C HA -0.054 4.433 4.460 0.045 0.000 0.277 279 C C 2.897 177.656 174.990 -0.384 0.000 1.262 279 C CA 0.106 58.953 59.018 -0.285 0.000 1.718 279 C CB -1.045 26.471 27.740 -0.374 0.000 2.031 279 C HN 0.369 nan 8.230 nan 0.000 0.480 280 L N 0.318 121.268 121.223 -0.454 0.000 2.013 280 L HA -0.241 4.126 4.340 0.045 0.000 0.212 280 L C 2.667 179.360 176.870 -0.295 0.000 1.073 280 L CA 1.765 56.374 54.840 -0.385 0.000 0.753 280 L CB -0.884 40.957 42.059 -0.364 0.000 0.890 280 L HN 0.316 nan 8.230 nan 0.000 0.432 281 Q N -0.080 119.560 119.800 -0.266 0.000 2.230 281 Q HA -0.143 4.224 4.340 0.045 0.000 0.202 281 Q C 1.962 177.750 176.000 -0.354 0.000 0.963 281 Q CA 0.968 56.556 55.803 -0.357 0.000 0.866 281 Q CB -0.132 28.448 28.738 -0.263 0.000 0.931 281 Q HN 0.338 nan 8.270 nan 0.000 0.452 282 L N -0.103 121.062 121.223 -0.097 0.000 2.083 282 L HA -0.051 4.316 4.340 0.045 0.000 0.209 282 L C 1.933 178.870 176.870 0.111 0.000 1.083 282 L CA 2.117 57.029 54.840 0.120 0.000 0.752 282 L CB -0.942 41.171 42.059 0.090 0.000 0.899 282 L HN 0.200 nan 8.230 nan 0.000 0.433 283 A N -0.474 122.292 122.820 -0.091 0.000 1.858 283 A HA -0.191 4.156 4.320 0.045 0.000 0.216 283 A C 2.334 179.893 177.584 -0.041 0.000 1.190 283 A CA 1.504 53.481 52.037 -0.100 0.000 0.617 283 A CB -0.553 18.303 19.000 -0.239 0.000 0.827 283 A HN 0.414 nan 8.150 nan 0.000 0.443 284 R N -1.125 119.278 120.500 -0.163 0.000 2.096 284 R HA -0.191 4.176 4.340 0.045 0.000 0.240 284 R C 1.927 178.174 176.300 -0.089 0.000 1.139 284 R CA 1.866 57.858 56.100 -0.181 0.000 0.952 284 R CB -1.080 29.008 30.300 -0.354 0.000 0.854 284 R HN 0.704 nan 8.270 nan 0.000 0.436 285 Y N -0.848 119.473 120.300 0.035 0.000 2.293 285 Y HA -0.095 4.483 4.550 0.046 0.000 0.291 285 Y C 2.017 177.890 175.900 -0.045 0.000 1.137 285 Y CA 0.465 58.556 58.100 -0.015 0.000 1.202 285 Y CB -0.622 37.808 38.460 -0.050 0.000 0.990 285 Y HN -0.040 nan 8.280 nan 0.000 0.537 286 F N -0.410 119.603 119.950 0.105 0.000 2.811 286 F HA 0.239 4.792 4.527 0.043 0.000 0.301 286 F C 1.804 177.622 175.800 0.029 0.000 1.151 286 F CA 0.662 58.694 58.000 0.053 0.000 1.412 286 F CB -0.192 38.817 39.000 0.016 0.000 1.113 286 F HN 0.121 nan 8.300 nan 0.000 0.579 287 G N 1.470 110.376 108.800 0.176 0.000 2.273 287 G HA2 -0.205 3.782 3.960 0.045 0.000 0.280 287 G HA3 -0.205 3.782 3.960 0.045 0.000 0.280 287 G C -0.078 174.875 174.900 0.089 0.000 1.047 287 G CA 0.370 45.544 45.100 0.124 0.000 0.869 287 G HN 0.566 nan 8.290 nan 0.000 0.502 288 V N -3.747 116.190 119.914 0.040 0.000 2.864 288 V HA 0.885 5.031 4.120 0.045 0.000 0.314 288 V C 0.544 176.546 176.094 -0.153 0.000 1.073 288 V CA -1.762 60.499 62.300 -0.066 0.000 0.956 288 V CB 1.623 33.384 31.823 -0.104 0.000 1.023 288 V HN 0.371 nan 8.190 nan 0.000 0.435 289 R N 1.689 122.028 120.500 -0.270 0.000 2.649 289 R HA 0.792 5.159 4.340 0.045 0.000 0.270 289 R C -0.232 175.873 176.300 -0.325 0.000 1.105 289 R CA 0.073 55.958 56.100 -0.358 0.000 1.193 289 R CB 1.415 31.369 30.300 -0.576 0.000 1.120 289 R HN 1.131 nan 8.270 nan 0.000 0.561 290 A N 0.590 123.237 122.820 -0.289 0.000 2.375 290 A HA 0.377 4.724 4.320 0.045 0.000 0.295 290 A C -1.072 176.404 177.584 -0.180 0.000 1.066 290 A CA -0.447 51.429 52.037 -0.269 0.000 0.722 290 A CB 1.861 20.699 19.000 -0.270 0.000 1.206 290 A HN 0.471 nan 8.150 nan 0.000 0.435 291 S N 1.999 117.609 115.700 -0.151 0.000 2.640 291 S HA 0.639 5.136 4.470 0.045 0.000 0.320 291 S C 0.153 174.827 174.600 0.122 0.000 1.097 291 S CA 0.107 58.316 58.200 0.014 0.000 1.092 291 S CB 0.644 63.849 63.200 0.007 0.000 0.988 291 S HN 1.860 nan 8.310 nan 0.000 0.470 292 A N 4.692 127.621 122.820 0.183 0.000 2.498 292 A HA 0.295 4.642 4.320 0.045 0.000 0.239 292 A C 0.218 177.943 177.584 0.235 0.000 1.068 292 A CA -0.034 52.169 52.037 0.276 0.000 0.766 292 A CB 0.039 19.272 19.000 0.389 0.000 1.003 292 A HN 0.941 nan 8.150 nan 0.000 0.497 293 H N 0.997 120.165 119.070 0.163 0.000 2.525 293 H HA 0.516 5.098 4.556 0.045 0.000 0.339 293 H C -0.109 175.226 175.328 0.013 0.000 1.109 293 H CA 0.831 56.949 56.048 0.116 0.000 1.352 293 H CB 1.402 31.234 29.762 0.116 0.000 1.461 293 H HN 0.763 nan 8.280 nan 0.000 0.533 294 A N 5.626 128.346 122.820 -0.166 0.000 3.208 294 A HA -0.003 4.344 4.320 0.045 0.000 0.252 294 A C -0.090 177.397 177.584 -0.163 0.000 1.225 294 A CA -0.580 51.368 52.037 -0.147 0.000 0.980 294 A CB -0.975 17.896 19.000 -0.216 0.000 1.414 294 A HN 0.857 nan 8.150 nan 0.000 0.721 295 Y N 0.918 121.131 120.300 -0.144 0.000 2.163 295 Y HA -0.003 4.574 4.550 0.044 0.000 0.288 295 Y C 0.265 176.108 175.900 -0.095 0.000 1.136 295 Y CA 1.582 59.621 58.100 -0.101 0.000 1.147 295 Y CB 0.264 38.757 38.460 0.054 0.000 0.987 295 Y HN 0.423 nan 8.280 nan 0.000 0.509 296 D N 0.075 120.305 120.400 -0.285 0.000 2.198 296 D HA 0.500 5.167 4.640 0.045 0.000 0.247 296 D C -0.583 175.582 176.300 -0.225 0.000 1.010 296 D CA 0.807 54.610 54.000 -0.328 0.000 0.880 296 D CB 1.617 42.320 40.800 -0.161 0.000 1.209 296 D HN 0.492 nan 8.370 nan 0.000 0.451 297 G N -0.220 108.446 108.800 -0.223 0.000 2.542 297 G HA2 0.159 4.146 3.960 0.045 0.000 0.391 297 G HA3 0.159 4.146 3.960 0.045 0.000 0.391 297 G C -0.213 174.533 174.900 -0.257 0.000 1.551 297 G CA -0.065 44.910 45.100 -0.208 0.000 0.946 297 G HN 0.377 nan 8.290 nan 0.000 0.662 298 S N 0.769 116.358 115.700 -0.186 0.000 3.952 298 S HA 0.203 4.700 4.470 0.045 0.000 0.211 298 S C 1.986 176.506 174.600 -0.133 0.000 1.098 298 S CA 0.993 59.078 58.200 -0.192 0.000 0.954 298 S CB -0.423 62.701 63.200 -0.128 0.000 1.222 298 S HN 1.252 nan 8.310 nan 0.000 0.585 299 L N 2.793 123.978 121.223 -0.064 0.000 2.056 299 L HA 0.055 4.422 4.340 0.045 0.000 0.207 299 L C 2.274 179.208 176.870 0.107 0.000 1.078 299 L CA 2.728 57.580 54.840 0.020 0.000 0.749 299 L CB -0.791 41.315 42.059 0.077 0.000 0.901 299 L HN 0.540 nan 8.230 nan 0.000 0.433 300 S N -1.038 114.684 115.700 0.038 0.000 2.406 300 S HA -0.217 4.280 4.470 0.045 0.000 0.228 300 S C 2.200 176.764 174.600 -0.060 0.000 1.020 300 S CA 0.837 59.052 58.200 0.026 0.000 0.965 300 S CB -0.672 62.489 63.200 -0.066 0.000 0.798 300 S HN 0.532 nan 8.310 nan 0.000 0.488 301 R N 0.573 120.986 120.500 -0.145 0.000 2.103 301 R HA -0.099 4.268 4.340 0.045 0.000 0.242 301 R C 2.341 178.537 176.300 -0.173 0.000 1.142 301 R CA 1.622 57.601 56.100 -0.201 0.000 0.960 301 R CB -0.564 29.522 30.300 -0.357 0.000 0.858 301 R HN 0.486 nan 8.270 nan 0.000 0.439 302 L N -0.043 121.053 121.223 -0.210 0.000 2.017 302 L HA -0.173 4.194 4.340 0.045 0.000 0.208 302 L C 1.724 178.210 176.870 -0.641 0.000 1.073 302 L CA 1.764 56.336 54.840 -0.446 0.000 0.745 302 L CB -0.726 41.068 42.059 -0.441 0.000 0.894 302 L HN 0.189 nan 8.230 nan 0.000 0.432 303 Y N -0.054 120.100 120.300 -0.243 0.000 2.151 303 Y HA -0.280 4.297 4.550 0.045 0.000 0.284 303 Y C 2.582 178.523 175.900 0.069 0.000 1.166 303 Y CA 1.798 59.920 58.100 0.036 0.000 1.163 303 Y CB -0.986 37.555 38.460 0.135 0.000 0.974 303 Y HN 0.352 nan 8.280 nan 0.000 0.511 304 A N 0.062 122.898 122.820 0.027 0.000 1.902 304 A HA -0.167 4.180 4.320 0.045 0.000 0.217 304 A C 2.254 179.954 177.584 0.194 0.000 1.181 304 A CA 1.625 53.694 52.037 0.054 0.000 0.623 304 A CB -1.097 17.867 19.000 -0.060 0.000 0.818 304 A HN 0.470 nan 8.150 nan 0.000 0.443 305 L N -1.660 119.592 121.223 0.048 0.000 1.970 305 L HA -0.223 4.144 4.340 0.045 0.000 0.212 305 L C 2.559 179.541 176.870 0.186 0.000 1.071 305 L CA 1.620 56.492 54.840 0.053 0.000 0.751 305 L CB -0.833 41.179 42.059 -0.080 0.000 0.889 305 L HN 0.356 nan 8.230 nan 0.000 0.432 306 F N 0.375 120.437 119.950 0.186 0.000 2.087 306 F HA -0.296 4.258 4.527 0.045 0.000 0.299 306 F C 2.669 178.776 175.800 0.511 0.000 1.100 306 F CA 1.161 59.311 58.000 0.249 0.000 1.226 306 F CB -1.500 37.562 39.000 0.102 0.000 0.983 306 F HN 0.065 nan 8.300 nan 0.000 0.479 307 A N -0.783 122.521 122.820 0.808 0.000 1.902 307 A HA -0.259 4.088 4.320 0.045 0.000 0.217 307 A C 2.143 179.950 177.584 0.371 0.000 1.181 307 A CA 1.820 54.198 52.037 0.568 0.000 0.623 307 A CB -0.852 18.441 19.000 0.488 0.000 0.818 307 A HN 0.374 nan 8.150 nan 0.000 0.443 308 Q N -0.437 119.559 119.800 0.326 0.000 2.167 308 Q HA 0.063 4.430 4.340 0.045 0.000 0.202 308 Q C 2.024 178.165 176.000 0.235 0.000 0.970 308 Q CA 1.597 57.536 55.803 0.227 0.000 0.855 308 Q CB -0.556 28.301 28.738 0.198 0.000 0.911 308 Q HN 0.587 nan 8.270 nan 0.000 0.438 309 A N -0.953 122.039 122.820 0.285 0.000 1.933 309 A HA -0.171 4.176 4.320 0.045 0.000 0.218 309 A C 1.962 179.750 177.584 0.340 0.000 1.175 309 A CA 1.503 53.710 52.037 0.282 0.000 0.628 309 A CB -0.700 18.473 19.000 0.289 0.000 0.814 309 A HN 0.528 nan 8.150 nan 0.000 0.444 310 C N -0.737 118.793 119.300 0.383 0.000 2.625 310 C HA 0.458 4.945 4.460 0.045 0.000 0.285 310 C C 0.422 175.666 174.990 0.424 0.000 1.279 310 C CA -0.640 58.635 59.018 0.427 0.000 1.698 310 C CB -2.020 25.987 27.740 0.445 0.000 1.821 310 C HN 0.482 nan 8.230 nan 0.000 0.600 311 L N 3.447 124.829 121.223 0.266 0.000 2.289 311 L HA 0.506 4.873 4.340 0.045 0.000 0.285 311 L C -2.119 174.576 176.870 -0.291 0.000 1.049 311 L CA -2.098 52.768 54.840 0.043 0.000 0.804 311 L CB 0.696 42.770 42.059 0.026 0.000 1.195 311 L HN -0.071 nan 8.230 nan 0.000 0.428 312 P HA 0.147 nan 4.420 nan 0.000 0.270 312 P C -2.719 174.349 177.300 -0.387 0.000 1.223 312 P CA -1.110 61.464 63.100 -0.876 0.000 0.785 312 P CB -0.511 30.888 31.700 -0.501 0.000 0.923 313 P HA -0.066 nan 4.420 nan 0.000 0.267 313 P C 0.968 178.239 177.300 -0.048 0.000 1.200 313 P CA 0.129 63.147 63.100 -0.137 0.000 0.772 313 P CB 0.247 31.758 31.700 -0.315 0.000 0.855 314 W N 2.082 123.369 121.300 -0.022 0.000 3.003 314 W HA 0.131 4.805 4.660 0.023 0.000 0.257 314 W C -0.290 176.228 176.519 -0.002 0.000 1.308 314 W CA 0.163 57.491 57.345 -0.029 0.000 1.529 314 W CB -0.786 28.660 29.460 -0.024 0.000 1.115 314 W HN 0.375 nan 8.180 nan 0.000 0.659 315 S N 0.355 115.619 115.700 -0.728 0.000 2.651 315 S HA 0.404 4.901 4.470 0.045 0.000 0.279 315 S C 0.149 174.491 174.600 -0.430 0.000 1.148 315 S CA -0.843 56.900 58.200 -0.762 0.000 0.837 315 S CB 2.220 64.481 63.200 -1.565 0.000 1.138 315 S HN 0.037 nan 8.310 nan 0.000 0.478 316 K N 0.260 120.480 120.400 -0.301 0.000 2.417 316 K HA 0.265 4.612 4.320 0.045 0.000 0.196 316 K C -0.080 176.432 176.600 -0.147 0.000 1.023 316 K CA 0.143 56.318 56.287 -0.187 0.000 1.122 316 K CB -0.240 32.188 32.500 -0.120 0.000 0.850 316 K HN 0.532 nan 8.250 nan 0.000 0.521 317 M N 1.328 120.813 119.600 -0.192 0.000 2.251 317 M HA 0.033 4.540 4.480 0.045 0.000 0.346 317 M C 1.065 177.392 176.300 0.045 0.000 1.499 317 M CA 0.055 55.296 55.300 -0.098 0.000 1.128 317 M CB 0.823 33.342 32.600 -0.136 0.000 1.809 317 M HN -0.165 nan 8.290 nan 0.000 0.464 318 K N 1.908 122.338 120.400 0.050 0.000 2.127 318 K HA -0.160 4.187 4.320 0.045 0.000 0.208 318 K C 1.042 177.730 176.600 0.147 0.000 1.047 318 K CA 1.658 58.011 56.287 0.110 0.000 0.927 318 K CB 0.090 32.615 32.500 0.041 0.000 0.716 318 K HN 0.560 nan 8.250 nan 0.000 0.450 319 N N -0.317 118.396 118.700 0.022 0.000 2.184 319 N HA 0.002 4.769 4.740 0.045 0.000 0.206 319 N C -0.925 174.508 175.510 -0.129 0.000 1.151 319 N CA 0.306 53.325 53.050 -0.052 0.000 0.878 319 N CB 1.031 39.508 38.487 -0.018 0.000 1.014 319 N HN 0.089 nan 8.380 nan 0.000 0.512 320 D N -0.236 120.058 120.400 -0.177 0.000 3.118 320 D HA 0.046 4.713 4.640 0.045 0.000 0.259 320 D C -0.061 176.125 176.300 -0.189 0.000 1.292 320 D CA -0.215 53.720 54.000 -0.109 0.000 0.784 320 D CB -0.358 40.461 40.800 0.033 0.000 1.413 320 D HN 0.316 nan 8.370 nan 0.000 0.583 321 H N 0.712 119.717 119.070 -0.109 0.000 3.052 321 H HA 0.350 4.934 4.556 0.047 0.000 0.257 321 H C -0.530 174.781 175.328 -0.029 0.000 1.193 321 H CA -0.451 55.346 56.048 -0.419 0.000 1.072 321 H CB 0.670 30.210 29.762 -0.369 0.000 1.685 321 H HN 0.140 nan 8.280 nan 0.000 0.630 322 I N 2.422 123.122 120.570 0.218 0.000 2.607 322 I HA 0.249 4.446 4.170 0.045 0.000 0.290 322 I C -1.059 175.240 176.117 0.304 0.000 1.129 322 I CA -0.769 60.729 61.300 0.331 0.000 1.042 322 I CB 2.474 40.594 38.000 0.200 0.000 1.242 322 I HN 0.040 nan 8.210 nan 0.000 0.421 323 E N 8.206 128.554 120.200 0.247 0.000 2.398 323 E HA 0.293 4.670 4.350 0.045 0.000 0.263 323 E C -2.314 174.400 176.600 0.190 0.000 1.046 323 E CA -1.092 55.400 56.400 0.153 0.000 0.908 323 E CB -0.096 29.613 29.700 0.015 0.000 0.963 323 E HN 0.362 nan 8.360 nan 0.000 0.431 324 P HA 0.196 nan 4.420 nan 0.000 0.276 324 P C -0.430 177.053 177.300 0.305 0.000 1.252 324 P CA -0.190 63.083 63.100 0.288 0.000 0.802 324 P CB 0.974 32.913 31.700 0.398 0.000 1.035 325 I N -0.189 120.500 120.570 0.198 0.000 2.648 325 I HA 0.267 4.464 4.170 0.045 0.000 0.304 325 I C 0.889 176.865 176.117 -0.235 0.000 1.009 325 I CA -1.091 60.266 61.300 0.093 0.000 1.114 325 I CB 1.715 39.785 38.000 0.117 0.000 1.293 325 I HN 0.394 nan 8.210 nan 0.000 0.449 326 E N 4.662 124.619 120.200 -0.404 0.000 2.366 326 E HA -0.033 4.344 4.350 0.045 0.000 0.266 326 E C -1.375 174.962 176.600 -0.439 0.000 1.015 326 E CA -0.175 55.712 56.400 -0.856 0.000 0.906 326 E CB 0.789 30.183 29.700 -0.509 0.000 0.979 326 E HN 0.384 nan 8.360 nan 0.000 0.443 327 W N 6.273 127.225 121.300 -0.580 0.000 2.338 327 W HA 0.155 4.842 4.660 0.044 0.000 0.315 327 W C -0.817 175.498 176.519 -0.340 0.000 1.005 327 W CA -0.977 56.181 57.345 -0.311 0.000 1.380 327 W CB 0.891 30.287 29.460 -0.107 0.000 1.235 327 W HN 0.574 nan 8.180 nan 0.000 0.409 328 D N 3.317 123.433 120.400 -0.474 0.000 2.434 328 D HA 0.010 4.677 4.640 0.045 0.000 0.252 328 D C 0.898 177.031 176.300 -0.278 0.000 1.185 328 D CA 0.451 54.242 54.000 -0.348 0.000 0.886 328 D CB 1.197 41.781 40.800 -0.360 0.000 1.148 328 D HN 0.211 nan 8.370 nan 0.000 0.483 329 V N 1.363 121.057 119.914 -0.367 0.000 3.483 329 V HA 0.259 4.406 4.120 0.045 0.000 0.301 329 V C 0.702 176.615 176.094 -0.301 0.000 1.389 329 V CA -0.472 61.621 62.300 -0.345 0.000 1.101 329 V CB -0.427 31.020 31.823 -0.627 0.000 0.971 329 V HN 0.357 nan 8.190 nan 0.000 0.434 330 M N 1.010 120.415 119.600 -0.325 0.000 2.197 330 M HA 0.372 4.879 4.480 0.045 0.000 0.305 330 M C 0.465 176.674 176.300 -0.151 0.000 1.162 330 M CA -0.393 54.693 55.300 -0.357 0.000 1.099 330 M CB 0.258 32.358 32.600 -0.833 0.000 1.430 330 M HN 0.438 nan 8.290 nan 0.000 0.481 331 E N 2.314 122.526 120.200 0.020 0.000 2.585 331 E HA -0.080 4.297 4.350 0.045 0.000 0.252 331 E C -0.907 175.731 176.600 0.063 0.000 0.981 331 E CA 0.454 56.920 56.400 0.110 0.000 0.943 331 E CB 0.195 30.049 29.700 0.257 0.000 0.923 331 E HN 0.533 nan 8.360 nan 0.000 0.486 332 N N 5.846 124.457 118.700 -0.148 0.000 3.193 332 N HA 0.086 4.853 4.740 0.045 0.000 0.234 332 N C -2.495 172.700 175.510 -0.525 0.000 1.267 332 N CA -1.178 51.684 53.050 -0.313 0.000 0.875 332 N CB 1.320 39.694 38.487 -0.189 0.000 1.592 332 N HN 0.212 nan 8.380 nan 0.000 0.648 333 P HA 0.002 nan 4.420 nan 0.000 0.228 333 P C 0.999 177.884 177.300 -0.691 0.000 1.151 333 P CA 0.633 63.215 63.100 -0.864 0.000 0.770 333 P CB -0.038 30.828 31.700 -1.391 0.000 0.786 334 F N -0.018 119.710 119.950 -0.370 0.000 2.604 334 F HA -0.017 4.537 4.527 0.044 0.000 0.298 334 F C 2.556 178.226 175.800 -0.216 0.000 1.131 334 F CA 0.719 58.559 58.000 -0.267 0.000 1.457 334 F CB -1.992 36.864 39.000 -0.240 0.000 1.095 334 F HN -0.034 nan 8.300 nan 0.000 0.574 335 T N -0.775 113.708 114.554 -0.117 0.000 2.881 335 T HA -0.164 4.212 4.350 0.045 0.000 0.270 335 T C 1.390 176.064 174.700 -0.043 0.000 1.068 335 T CA 1.604 63.637 62.100 -0.111 0.000 1.131 335 T CB -0.312 68.497 68.868 -0.098 0.000 0.871 335 T HN 0.108 nan 8.240 nan 0.000 0.479 336 D N 0.497 120.868 120.400 -0.048 0.000 2.328 336 D HA 0.184 4.851 4.640 0.045 0.000 0.221 336 D C 1.863 178.145 176.300 -0.031 0.000 1.072 336 D CA -0.029 53.956 54.000 -0.026 0.000 0.850 336 D CB 0.034 40.813 40.800 -0.035 0.000 0.922 336 D HN 0.413 nan 8.370 nan 0.000 0.516 337 L N 0.259 121.466 121.223 -0.027 0.000 2.079 337 L HA -0.105 4.262 4.340 0.045 0.000 0.210 337 L C 1.065 177.872 176.870 -0.105 0.000 1.081 337 L CA 0.917 55.723 54.840 -0.056 0.000 0.752 337 L CB -0.109 41.920 42.059 -0.050 0.000 0.896 337 L HN -0.030 nan 8.230 nan 0.000 0.433 338 V N -4.663 115.204 119.914 -0.079 0.000 2.667 338 V HA 0.389 4.536 4.120 0.045 0.000 0.308 338 V C 0.088 176.163 176.094 -0.032 0.000 1.048 338 V CA -0.783 61.470 62.300 -0.077 0.000 0.928 338 V CB 1.703 33.477 31.823 -0.082 0.000 1.004 338 V HN -0.031 nan 8.190 nan 0.000 0.444 339 S N 5.154 120.833 115.700 -0.035 0.000 3.036 339 S HA 0.665 5.162 4.470 0.045 0.000 0.301 339 S C -0.535 174.068 174.600 0.005 0.000 1.205 339 S CA -0.165 58.025 58.200 -0.016 0.000 0.999 339 S CB -0.538 62.644 63.200 -0.031 0.000 1.337 339 S HN 0.900 nan 8.310 nan 0.000 0.515 340 L N 3.355 124.606 121.223 0.047 0.000 2.676 340 L HA 0.476 4.843 4.340 0.045 0.000 0.262 340 L C -1.659 175.288 176.870 0.128 0.000 0.932 340 L CA -0.065 54.815 54.840 0.068 0.000 0.932 340 L CB 1.601 43.708 42.059 0.081 0.000 1.355 340 L HN 0.303 nan 8.230 nan 0.000 0.421 341 Q N 4.556 124.336 119.800 -0.035 0.000 2.456 341 Q HA 0.660 5.027 4.340 0.045 0.000 0.283 341 Q C -2.643 173.086 176.000 -0.451 0.000 1.084 341 Q CA -1.740 53.939 55.803 -0.207 0.000 0.801 341 Q CB 2.205 30.884 28.738 -0.098 0.000 1.434 341 Q HN 0.444 nan 8.270 nan 0.000 0.419 342 P HA 0.108 nan 4.420 nan 0.000 0.272 342 P C -0.665 176.360 177.300 -0.458 0.000 1.223 342 P CA -0.118 62.577 63.100 -0.675 0.000 0.784 342 P CB 0.692 31.828 31.700 -0.941 0.000 0.923 343 S N 1.158 116.660 115.700 -0.330 0.000 2.605 343 S HA 0.296 4.793 4.470 0.045 0.000 0.308 343 S C -0.206 174.232 174.600 -0.271 0.000 1.113 343 S CA -0.722 57.317 58.200 -0.268 0.000 1.049 343 S CB 0.057 63.156 63.200 -0.169 0.000 1.001 343 S HN 0.389 nan 8.310 nan 0.000 0.480 344 K N 3.303 123.514 120.400 -0.315 0.000 3.078 344 K HA -0.211 4.136 4.320 0.045 0.000 0.261 344 K C 0.876 177.283 176.600 -0.322 0.000 0.947 344 K CA 0.707 56.828 56.287 -0.277 0.000 0.702 344 K CB -2.018 30.395 32.500 -0.146 0.000 1.318 344 K HN 1.542 nan 8.250 nan 0.000 0.473 345 G N -0.419 108.028 108.800 -0.589 0.000 2.179 345 G HA2 -0.309 3.678 3.960 0.045 0.000 0.257 345 G HA3 -0.309 3.678 3.960 0.045 0.000 0.257 345 G C -0.021 174.729 174.900 -0.249 0.000 1.010 345 G CA 0.724 45.532 45.100 -0.487 0.000 0.736 345 G HN 0.267 nan 8.290 nan 0.000 0.513 346 M N -0.235 119.212 119.600 -0.255 0.000 2.464 346 M HA 0.556 5.063 4.480 0.045 0.000 0.308 346 M C -0.168 176.009 176.300 -0.205 0.000 1.127 346 M CA -0.933 54.253 55.300 -0.190 0.000 0.913 346 M CB 2.130 34.632 32.600 -0.164 0.000 1.689 346 M HN -0.084 nan 8.290 nan 0.000 0.445 347 V N 2.800 122.593 119.914 -0.200 0.000 2.398 347 V HA 0.307 4.454 4.120 0.045 0.000 0.286 347 V C -0.023 175.975 176.094 -0.160 0.000 1.026 347 V CA -0.665 61.543 62.300 -0.153 0.000 0.868 347 V CB 1.116 32.863 31.823 -0.127 0.000 0.982 347 V HN 0.652 nan 8.190 nan 0.000 0.443 348 H N 4.914 123.937 119.070 -0.079 0.000 2.782 348 H HA 0.267 4.850 4.556 0.045 0.000 0.285 348 H C -0.160 175.167 175.328 -0.001 0.000 1.093 348 H CA -0.834 55.196 56.048 -0.031 0.000 1.410 348 H CB 1.256 30.993 29.762 -0.042 0.000 1.439 348 H HN 0.338 nan 8.280 nan 0.000 0.469 349 I N 6.282 126.905 120.570 0.089 0.000 2.668 349 I HA -0.030 4.166 4.170 0.045 0.000 0.285 349 I C -1.688 174.520 176.117 0.151 0.000 1.168 349 I CA -2.528 58.848 61.300 0.127 0.000 1.424 349 I CB -0.157 37.938 38.000 0.158 0.000 1.377 349 I HN 0.375 nan 8.210 nan 0.000 0.560 350 P HA 0.104 nan 4.420 nan 0.000 0.265 350 P C -0.056 177.315 177.300 0.118 0.000 1.193 350 P CA 0.005 63.187 63.100 0.136 0.000 0.765 350 P CB 0.406 32.189 31.700 0.138 0.000 0.823 351 K N 1.246 121.671 120.400 0.042 0.000 2.358 351 K HA 0.203 4.550 4.320 0.045 0.000 0.200 351 K C 1.266 177.837 176.600 -0.049 0.000 1.030 351 K CA -0.237 56.043 56.287 -0.012 0.000 1.097 351 K CB 0.460 32.957 32.500 -0.005 0.000 0.862 351 K HN 0.539 nan 8.250 nan 0.000 0.534 352 G N 1.594 110.373 108.800 -0.035 0.000 2.684 352 G HA2 0.028 4.015 3.960 0.045 0.000 0.255 352 G HA3 0.028 4.015 3.960 0.045 0.000 0.255 352 G C -0.181 174.669 174.900 -0.083 0.000 1.219 352 G CA -0.605 44.467 45.100 -0.048 0.000 0.901 352 G HN -0.038 nan 8.290 nan 0.000 0.548 353 K N 0.270 120.628 120.400 -0.071 0.000 2.518 353 K HA 0.236 4.583 4.320 0.045 0.000 0.276 353 K C 1.304 177.847 176.600 -0.093 0.000 0.974 353 K CA 0.950 57.187 56.287 -0.084 0.000 0.986 353 K CB 0.011 32.481 32.500 -0.051 0.000 0.901 353 K HN 1.201 nan 8.250 nan 0.000 0.497 354 G N 2.270 110.997 108.800 -0.121 0.000 2.561 354 G HA2 -0.353 3.634 3.960 0.045 0.000 0.289 354 G HA3 -0.353 3.634 3.960 0.045 0.000 0.289 354 G C 0.848 175.642 174.900 -0.177 0.000 1.169 354 G CA 0.365 45.403 45.100 -0.105 0.000 0.980 354 G HN 0.729 nan 8.290 nan 0.000 0.550 355 I N -0.545 119.986 120.570 -0.064 0.000 3.793 355 I HA 0.521 4.717 4.170 0.045 0.000 0.315 355 I C 1.761 177.929 176.117 0.086 0.000 1.275 355 I CA 1.020 62.327 61.300 0.012 0.000 1.214 355 I CB -0.032 38.028 38.000 0.100 0.000 1.018 355 I HN 2.238 nan 8.210 nan 0.000 0.439 356 G N 1.311 110.113 108.800 0.003 0.000 2.143 356 G HA2 -0.267 3.720 3.960 0.045 0.000 0.248 356 G HA3 -0.267 3.720 3.960 0.045 0.000 0.248 356 G C 0.204 175.115 174.900 0.017 0.000 0.991 356 G CA 0.517 45.623 45.100 0.009 0.000 0.689 356 G HN 0.724 nan 8.290 nan 0.000 0.522 357 T N -1.309 113.247 114.554 0.003 0.000 2.749 357 T HA 0.534 4.911 4.350 0.045 0.000 0.310 357 T C -1.576 173.087 174.700 -0.061 0.000 1.496 357 T CA -0.199 61.886 62.100 -0.024 0.000 1.006 357 T CB 1.674 70.528 68.868 -0.023 0.000 1.457 357 T HN 0.226 nan 8.240 nan 0.000 0.497 358 E N 1.530 121.674 120.200 -0.094 0.000 2.207 358 E HA 0.461 4.838 4.350 0.045 0.000 0.270 358 E C -0.220 176.234 176.600 -0.243 0.000 0.927 358 E CA -0.978 55.326 56.400 -0.160 0.000 0.799 358 E CB 1.383 31.007 29.700 -0.128 0.000 1.172 358 E HN 0.462 nan 8.360 nan 0.000 0.404 359 I N 2.718 123.028 120.570 -0.433 0.000 2.618 359 I HA -0.048 4.149 4.170 0.045 0.000 0.284 359 I C 0.520 176.405 176.117 -0.386 0.000 1.146 359 I CA 0.011 60.987 61.300 -0.539 0.000 1.425 359 I CB -0.110 37.221 38.000 -1.116 0.000 1.383 359 I HN 0.384 nan 8.210 nan 0.000 0.562 360 N N 7.622 126.165 118.700 -0.260 0.000 2.415 360 N HA 0.072 4.839 4.740 0.045 0.000 0.250 360 N C 0.704 176.121 175.510 -0.155 0.000 1.127 360 N CA -0.258 52.694 53.050 -0.163 0.000 0.945 360 N CB 0.799 39.231 38.487 -0.091 0.000 1.196 360 N HN 0.388 nan 8.380 nan 0.000 0.499 361 M N 1.784 121.292 119.600 -0.154 0.000 2.476 361 M HA -0.030 4.477 4.480 0.045 0.000 0.262 361 M C 1.325 177.601 176.300 -0.039 0.000 1.079 361 M CA 0.766 55.995 55.300 -0.118 0.000 1.104 361 M CB -0.487 32.058 32.600 -0.093 0.000 1.409 361 M HN 0.577 nan 8.290 nan 0.000 0.467 362 E N 0.500 120.685 120.200 -0.025 0.000 2.085 362 E HA -0.183 4.194 4.350 0.045 0.000 0.194 362 E C 1.962 178.586 176.600 0.040 0.000 0.994 362 E CA 0.996 57.397 56.400 0.002 0.000 0.801 362 E CB 0.077 29.776 29.700 -0.001 0.000 0.743 362 E HN 0.349 nan 8.360 nan 0.000 0.453 363 I N 0.542 121.155 120.570 0.073 0.000 2.286 363 I HA -0.180 4.017 4.170 0.045 0.000 0.245 363 I C 2.454 178.734 176.117 0.271 0.000 1.104 363 I CA 0.843 62.273 61.300 0.218 0.000 1.397 363 I CB -1.122 36.987 38.000 0.182 0.000 1.072 363 I HN 0.000 nan 8.210 nan 0.000 0.417 364 V N 1.735 121.720 119.914 0.118 0.000 2.287 364 V HA -0.293 3.854 4.120 0.045 0.000 0.248 364 V C 2.123 178.315 176.094 0.163 0.000 1.053 364 V CA 2.178 64.541 62.300 0.106 0.000 1.027 364 V CB -1.107 30.657 31.823 -0.097 0.000 0.646 364 V HN 0.472 nan 8.190 nan 0.000 0.447 365 N N -0.195 118.567 118.700 0.103 0.000 2.142 365 N HA -0.181 4.586 4.740 0.045 0.000 0.186 365 N C 2.062 177.606 175.510 0.056 0.000 1.023 365 N CA 1.043 54.148 53.050 0.093 0.000 0.852 365 N CB -0.220 38.301 38.487 0.057 0.000 0.998 365 N HN 0.365 nan 8.380 nan 0.000 0.424 366 R N 0.133 120.627 120.500 -0.011 0.000 2.148 366 R HA -0.078 4.289 4.340 0.045 0.000 0.227 366 R C 0.429 176.528 176.300 -0.334 0.000 1.103 366 R CA 1.190 57.152 56.100 -0.230 0.000 0.983 366 R CB 0.083 30.120 30.300 -0.439 0.000 0.874 366 R HN 0.346 nan 8.270 nan 0.000 0.451 367 Y N 0.334 120.754 120.300 0.199 0.000 2.636 367 Y HA 0.244 4.821 4.550 0.046 0.000 0.260 367 Y C -0.112 175.978 175.900 0.316 0.000 1.177 367 Y CA -0.584 57.697 58.100 0.303 0.000 1.209 367 Y CB 0.244 38.973 38.460 0.448 0.000 1.166 367 Y HN -0.151 nan 8.280 nan 0.000 0.531 368 K N 1.224 121.807 120.400 0.305 0.000 2.513 368 K HA -0.192 4.155 4.320 0.045 0.000 0.275 368 K C -0.235 176.562 176.600 0.329 0.000 1.025 368 K CA -0.015 56.432 56.287 0.267 0.000 1.125 368 K CB 0.270 32.867 32.500 0.162 0.000 0.843 368 K HN 0.357 nan 8.250 nan 0.000 0.486 369 W N 6.240 127.605 121.300 0.109 0.000 2.251 369 W HA 0.002 4.689 4.660 0.046 0.000 0.327 369 W C 0.767 177.269 176.519 -0.028 0.000 1.361 369 W CA -0.421 56.966 57.345 0.069 0.000 1.234 369 W CB 0.466 29.935 29.460 0.015 0.000 1.212 369 W HN 0.754 nan 8.180 nan 0.000 0.557 370 D N 2.815 123.034 120.400 -0.301 0.000 2.363 370 D HA 0.021 4.688 4.640 0.045 0.000 0.220 370 D C 1.605 177.393 176.300 -0.853 0.000 0.994 370 D CA 0.954 54.676 54.000 -0.463 0.000 0.890 370 D CB -0.317 40.320 40.800 -0.272 0.000 0.906 370 D HN 0.786 nan 8.370 nan 0.000 0.530 371 G N -0.742 106.934 108.800 -1.874 0.000 2.176 371 G HA2 -0.240 3.747 3.960 0.045 0.000 0.232 371 G HA3 -0.240 3.747 3.960 0.045 0.000 0.232 371 G C 0.303 174.525 174.900 -1.131 0.000 0.986 371 G CA 0.195 44.112 45.100 -1.972 0.000 0.643 371 G HN 0.441 nan 8.290 nan 0.000 0.522 372 S N 0.335 115.598 115.700 -0.728 0.000 2.601 372 S HA 0.816 5.313 4.470 0.045 0.000 0.271 372 S C 0.800 175.359 174.600 -0.067 0.000 1.305 372 S CA 0.564 58.578 58.200 -0.311 0.000 1.022 372 S CB 1.726 64.729 63.200 -0.328 0.000 0.940 372 S HN 1.534 nan 8.310 nan 0.000 0.525 373 A N 1.283 123.999 122.820 -0.174 0.000 3.891 373 A HA 0.560 4.907 4.320 0.045 0.000 0.173 373 A C 0.708 178.142 177.584 -0.250 0.000 0.735 373 A CA -0.468 51.558 52.037 -0.019 0.000 0.892 373 A CB -0.875 18.318 19.000 0.322 0.000 1.601 373 A HN 0.733 nan 8.150 nan 0.000 0.796 374 Y N 0.558 120.897 120.300 0.065 0.000 2.114 374 Y HA -0.231 4.346 4.550 0.045 0.000 0.282 374 Y C 2.400 178.292 175.900 -0.013 0.000 1.165 374 Y CA 2.789 60.946 58.100 0.095 0.000 1.148 374 Y CB 0.149 38.696 38.460 0.146 0.000 0.972 374 Y HN 0.557 nan 8.280 nan 0.000 0.504 375 E N -0.699 119.610 120.200 0.181 0.000 2.153 375 E HA -0.142 4.235 4.350 0.045 0.000 0.194 375 E C 2.351 178.922 176.600 -0.049 0.000 0.988 375 E CA 1.095 57.554 56.400 0.098 0.000 0.811 375 E CB -0.673 29.077 29.700 0.082 0.000 0.746 375 E HN 0.615 nan 8.360 nan 0.000 0.466 376 G N 0.141 108.822 108.800 -0.198 0.000 2.572 376 G HA2 -0.106 3.881 3.960 0.045 0.000 0.216 376 G HA3 -0.106 3.881 3.960 0.045 0.000 0.216 376 G C 0.614 175.445 174.900 -0.116 0.000 1.133 376 G CA 0.267 45.236 45.100 -0.218 0.000 0.791 376 G HN 0.302 nan 8.290 nan 0.000 0.538 377 H N 0.000 119.055 119.070 -0.025 0.000 2.539 377 H HA 0.000 4.583 4.556 0.045 0.000 0.296 377 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 377 H CB 0.000 29.803 29.762 0.068 0.000 1.292 377 H HN 0.000 nan 8.280 nan 0.000 0.496