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 1l9p_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLGGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.604 177.584 0.034 0.000 1.274 4 A CA 0.000 52.075 52.037 0.063 0.000 0.836 4 A CB 0.000 19.062 19.000 0.104 0.000 0.831 5 T N -0.540 114.018 114.554 0.008 0.000 2.874 5 T HA 0.631 4.981 4.350 -0.000 0.000 0.281 5 T C 1.496 176.176 174.700 -0.033 0.000 0.994 5 T CA 0.335 62.431 62.100 -0.007 0.000 1.015 5 T CB 1.389 70.252 68.868 -0.009 0.000 1.028 5 T HN 2.071 nan 8.240 nan 0.000 0.523 6 A N 1.210 124.009 122.820 -0.036 0.000 1.917 6 A HA 0.061 4.381 4.320 -0.000 0.000 0.219 6 A C 2.628 180.172 177.584 -0.066 0.000 1.182 6 A CA 2.187 54.190 52.037 -0.057 0.000 0.633 6 A CB -1.601 17.375 19.000 -0.041 0.000 0.819 6 A HN 1.277 nan 8.150 nan 0.000 0.448 7 A N -0.459 122.333 122.820 -0.047 0.000 1.902 7 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 7 A C 1.926 179.478 177.584 -0.053 0.000 1.181 7 A CA 1.685 53.695 52.037 -0.045 0.000 0.623 7 A CB -0.551 18.430 19.000 -0.030 0.000 0.818 7 A HN 0.639 nan 8.150 nan 0.000 0.443 8 E N -0.316 119.856 120.200 -0.047 0.000 2.077 8 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 8 E C 1.860 178.411 176.600 -0.082 0.000 0.989 8 E CA 1.367 57.740 56.400 -0.044 0.000 0.800 8 E CB -0.304 29.385 29.700 -0.019 0.000 0.746 8 E HN 0.715 nan 8.360 nan 0.000 0.452 9 I N 0.909 121.397 120.570 -0.138 0.000 2.315 9 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 9 I C 2.439 178.429 176.117 -0.212 0.000 1.117 9 I CA 0.842 61.980 61.300 -0.270 0.000 1.404 9 I CB -0.256 37.485 38.000 -0.431 0.000 1.071 9 I HN 0.072 nan 8.210 nan 0.000 0.419 10 A N 0.602 123.334 122.820 -0.146 0.000 2.067 10 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 10 A C 2.386 179.918 177.584 -0.087 0.000 1.158 10 A CA 1.553 53.523 52.037 -0.112 0.000 0.661 10 A CB -0.520 18.430 19.000 -0.083 0.000 0.801 10 A HN 0.434 nan 8.150 nan 0.000 0.452 11 A N -0.707 122.067 122.820 -0.077 0.000 2.132 11 A HA 0.417 4.737 4.320 -0.000 0.000 0.213 11 A C 0.924 178.476 177.584 -0.053 0.000 1.154 11 A CA -0.196 51.808 52.037 -0.056 0.000 0.753 11 A CB -0.282 18.693 19.000 -0.042 0.000 0.826 11 A HN 0.426 nan 8.150 nan 0.000 0.469 12 L N 1.621 122.804 121.223 -0.068 0.000 2.461 12 L HA 0.196 4.536 4.340 -0.000 0.000 0.272 12 L C -1.817 175.023 176.870 -0.050 0.000 1.197 12 L CA -1.678 53.132 54.840 -0.049 0.000 0.836 12 L CB 0.106 42.135 42.059 -0.051 0.000 1.105 12 L HN 0.172 nan 8.230 nan 0.000 0.477 13 P HA 0.187 nan 4.420 nan 0.000 0.272 13 P C -1.177 176.095 177.300 -0.047 0.000 1.230 13 P CA -0.332 62.745 63.100 -0.039 0.000 0.788 13 P CB 0.762 32.443 31.700 -0.031 0.000 0.949 14 R N 1.349 121.816 120.500 -0.056 0.000 2.637 14 R HA 0.408 4.748 4.340 -0.000 0.000 0.291 14 R C -0.110 176.142 176.300 -0.080 0.000 0.963 14 R CA -0.739 55.318 56.100 -0.072 0.000 0.901 14 R CB 2.006 32.259 30.300 -0.078 0.000 1.160 14 R HN 0.572 nan 8.270 nan 0.000 0.457 15 Q N 0.877 120.612 119.800 -0.108 0.000 2.274 15 Q HA 0.389 4.729 4.340 -0.000 0.000 0.268 15 Q C -1.195 174.685 176.000 -0.200 0.000 1.015 15 Q CA -1.189 54.540 55.803 -0.123 0.000 0.775 15 Q CB 2.128 30.807 28.738 -0.098 0.000 1.256 15 Q HN 0.206 nan 8.270 nan 0.000 0.442 16 K N 2.363 122.654 120.400 -0.181 0.000 2.258 16 K HA 0.417 4.737 4.320 -0.000 0.000 0.284 16 K C -1.377 175.064 176.600 -0.265 0.000 1.051 16 K CA -0.391 55.760 56.287 -0.227 0.000 0.923 16 K CB 1.225 33.641 32.500 -0.141 0.000 1.046 16 K HN 0.567 nan 8.250 nan 0.000 0.474 17 V N 3.978 123.634 119.914 -0.429 0.000 2.513 17 V HA 0.324 4.444 4.120 -0.000 0.000 0.299 17 V C -0.492 175.467 176.094 -0.224 0.000 1.035 17 V CA -0.906 61.151 62.300 -0.406 0.000 0.889 17 V CB 1.586 32.956 31.823 -0.755 0.000 0.988 17 V HN 0.747 nan 8.190 nan 0.000 0.440 18 E N 3.435 123.571 120.200 -0.106 0.000 2.167 18 E HA 0.491 4.841 4.350 -0.000 0.000 0.284 18 E C -0.600 176.041 176.600 0.068 0.000 1.016 18 E CA -0.108 56.291 56.400 -0.001 0.000 0.817 18 E CB 1.091 30.802 29.700 0.019 0.000 1.080 18 E HN 0.487 nan 8.360 nan 0.000 0.397 19 L N 2.885 124.189 121.223 0.136 0.000 2.436 19 L HA 0.388 4.728 4.340 -0.000 0.000 0.265 19 L C 0.062 177.054 176.870 0.203 0.000 1.168 19 L CA -0.640 54.330 54.840 0.216 0.000 0.815 19 L CB 0.524 42.716 42.059 0.222 0.000 1.109 19 L HN 0.335 nan 8.230 nan 0.000 0.462 20 V N -2.202 117.863 119.914 0.251 0.000 2.960 20 V HA 0.533 4.653 4.120 -0.000 0.000 0.315 20 V C -0.755 175.485 176.094 0.243 0.000 1.087 20 V CA -1.095 61.339 62.300 0.223 0.000 0.982 20 V CB 1.980 33.941 31.823 0.230 0.000 1.039 20 V HN 0.529 nan 8.190 nan 0.000 0.437 21 D N 2.737 123.278 120.400 0.235 0.000 2.345 21 D HA 0.412 5.052 4.640 -0.000 0.000 0.247 21 D C -2.497 173.964 176.300 0.268 0.000 1.108 21 D CA -1.147 52.990 54.000 0.229 0.000 0.894 21 D CB 1.195 42.111 40.800 0.192 0.000 1.203 21 D HN 0.490 nan 8.370 nan 0.000 0.430 22 P HA 0.060 nan 4.420 nan 0.000 0.270 22 P C -1.821 175.450 177.300 -0.049 0.000 1.223 22 P CA -0.838 62.307 63.100 0.076 0.000 0.785 22 P CB 0.203 31.896 31.700 -0.012 0.000 0.923 23 P HA 0.034 nan 4.420 nan 0.000 0.253 23 P C -0.295 176.887 177.300 -0.196 0.000 1.260 23 P CA 0.348 63.268 63.100 -0.299 0.000 0.800 23 P CB 0.029 31.456 31.700 -0.456 0.000 1.162 24 F N 0.018 120.074 119.950 0.177 0.000 2.403 24 F HA 0.263 4.790 4.527 0.000 0.000 0.320 24 F C 1.110 176.988 175.800 0.131 0.000 1.176 24 F CA -0.531 57.553 58.000 0.141 0.000 1.206 24 F CB 0.523 39.590 39.000 0.112 0.000 1.235 24 F HN -0.350 nan 8.300 nan 0.000 0.565 25 V N 0.400 120.485 119.914 0.285 0.000 2.709 25 V HA 0.200 4.320 4.120 -0.000 0.000 0.308 25 V C -0.131 176.082 176.094 0.198 0.000 1.062 25 V CA -1.110 61.288 62.300 0.164 0.000 0.901 25 V CB 1.563 33.417 31.823 0.052 0.000 1.003 25 V HN 0.801 nan 8.190 nan 0.000 0.425 26 H N 2.784 121.993 119.070 0.233 0.000 2.929 26 H HA 0.456 5.012 4.556 0.000 0.000 0.358 26 H C 0.240 175.757 175.328 0.315 0.000 1.111 26 H CA 0.038 56.226 56.048 0.234 0.000 1.409 26 H CB 0.908 30.808 29.762 0.230 0.000 1.373 26 H HN 0.812 nan 8.280 nan 0.000 0.610 27 A N 3.611 126.665 122.820 0.390 0.000 2.531 27 A HA 0.179 4.499 4.320 -0.000 0.000 0.236 27 A C 0.136 177.962 177.584 0.404 0.000 1.062 27 A CA 0.459 52.653 52.037 0.261 0.000 0.760 27 A CB -0.274 18.816 19.000 0.150 0.000 0.995 27 A HN 1.054 nan 8.150 nan 0.000 0.501 28 H N -0.486 118.674 119.070 0.150 0.000 2.932 28 H HA 0.650 5.206 4.556 -0.000 0.000 0.307 28 H C -1.241 174.162 175.328 0.124 0.000 1.391 28 H CA -0.170 55.980 56.048 0.170 0.000 1.130 28 H CB 0.794 30.637 29.762 0.135 0.000 1.836 28 H HN 0.643 nan 8.280 nan 0.000 0.522 29 S N -0.327 115.498 115.700 0.209 0.000 2.472 29 S HA 0.183 4.653 4.470 -0.000 0.000 0.303 29 S C 0.748 175.500 174.600 0.254 0.000 1.099 29 S CA -0.474 57.784 58.200 0.096 0.000 1.077 29 S CB 1.726 64.963 63.200 0.060 0.000 1.031 29 S HN 0.652 nan 8.310 nan 0.000 0.487 30 Q N 2.090 121.935 119.800 0.075 0.000 2.046 30 Q HA 0.031 4.371 4.340 -0.000 0.000 0.200 30 Q C 0.173 176.298 176.000 0.210 0.000 0.975 30 Q CA 1.082 56.943 55.803 0.096 0.000 0.836 30 Q CB -0.022 28.585 28.738 -0.217 0.000 0.896 30 Q HN 0.568 nan 8.270 nan 0.000 0.428 31 V N 1.562 121.502 119.914 0.044 0.000 2.498 31 V HA 0.276 4.396 4.120 -0.000 0.000 0.279 31 V C 0.028 176.025 176.094 -0.161 0.000 1.048 31 V CA -0.616 61.674 62.300 -0.017 0.000 0.967 31 V CB 1.003 32.796 31.823 -0.050 0.000 0.988 31 V HN 0.272 nan 8.190 nan 0.000 0.473 32 A N 4.998 127.574 122.820 -0.405 0.000 2.498 32 A HA 0.255 4.575 4.320 -0.000 0.000 0.239 32 A C 0.391 177.806 177.584 -0.281 0.000 1.068 32 A CA -0.191 51.442 52.037 -0.674 0.000 0.766 32 A CB 0.050 18.674 19.000 -0.627 0.000 1.003 32 A HN 0.819 nan 8.150 nan 0.000 0.497 33 E N 1.583 121.652 120.200 -0.219 0.000 2.046 33 E HA 0.460 4.810 4.350 -0.000 0.000 0.279 33 E C 0.687 177.234 176.600 -0.088 0.000 0.989 33 E CA 0.642 56.977 56.400 -0.110 0.000 0.798 33 E CB 0.715 30.375 29.700 -0.067 0.000 1.086 33 E HN 1.334 nan 8.360 nan 0.000 0.399 34 G N 2.660 111.417 108.800 -0.073 0.000 2.681 34 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.220 34 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.220 34 G C 0.285 175.155 174.900 -0.049 0.000 1.353 34 G CA -0.666 44.403 45.100 -0.051 0.000 0.872 34 G HN 0.671 nan 8.290 nan 0.000 0.557 35 G N -0.299 108.484 108.800 -0.028 0.000 2.563 35 G HA2 0.677 4.637 3.960 -0.000 0.000 0.283 35 G HA3 0.677 4.637 3.960 -0.000 0.000 0.283 35 G C -2.189 172.709 174.900 -0.003 0.000 1.309 35 G CA -0.326 44.765 45.100 -0.015 0.000 1.022 35 G HN 0.699 nan 8.290 nan 0.000 0.501 36 P HA 0.124 nan 4.420 nan 0.000 0.263 36 P C -0.432 176.907 177.300 0.065 0.000 1.175 36 P CA 0.654 63.784 63.100 0.050 0.000 0.761 36 P CB 0.449 32.201 31.700 0.087 0.000 0.794 37 K N 0.932 121.376 120.400 0.073 0.000 2.400 37 K HA 0.586 4.906 4.320 -0.000 0.000 0.246 37 K C -1.170 175.482 176.600 0.087 0.000 0.995 37 K CA -1.126 55.192 56.287 0.051 0.000 0.840 37 K CB 1.902 34.411 32.500 0.015 0.000 1.293 37 K HN -0.004 nan 8.250 nan 0.000 0.445 38 V N 2.473 122.400 119.914 0.022 0.000 2.318 38 V HA 0.173 4.293 4.120 -0.000 0.000 0.271 38 V C -0.530 175.525 176.094 -0.064 0.000 1.030 38 V CA -0.780 61.520 62.300 0.000 0.000 0.844 38 V CB 1.194 32.971 31.823 -0.076 0.000 1.015 38 V HN 0.421 nan 8.190 nan 0.000 0.460 39 V N 5.327 125.193 119.914 -0.080 0.000 2.406 39 V HA 0.331 4.451 4.120 -0.000 0.000 0.272 39 V C 0.264 176.170 176.094 -0.314 0.000 1.043 39 V CA -0.607 61.573 62.300 -0.200 0.000 0.915 39 V CB 1.150 32.899 31.823 -0.124 0.000 0.988 39 V HN 0.866 nan 8.190 nan 0.000 0.466 40 E N 4.576 124.521 120.200 -0.426 0.000 2.174 40 E HA 0.595 4.945 4.350 -0.000 0.000 0.282 40 E C -1.318 174.930 176.600 -0.586 0.000 0.992 40 E CA -0.194 55.992 56.400 -0.358 0.000 0.803 40 E CB 1.446 31.021 29.700 -0.208 0.000 1.090 40 E HN 0.543 nan 8.360 nan 0.000 0.396 41 F N 0.533 120.444 119.950 -0.065 0.000 2.577 41 F HA 0.464 4.991 4.527 -0.000 0.000 0.318 41 F C 0.209 175.997 175.800 -0.021 0.000 1.065 41 F CA -0.732 57.238 58.000 -0.051 0.000 0.929 41 F CB 2.443 41.415 39.000 -0.046 0.000 1.237 41 F HN 0.153 nan 8.300 nan 0.000 0.468 42 T N 3.323 117.993 114.554 0.193 0.000 2.881 42 T HA 0.651 5.001 4.350 -0.000 0.000 0.290 42 T C -0.736 174.042 174.700 0.129 0.000 1.000 42 T CA -0.646 61.529 62.100 0.126 0.000 0.978 42 T CB 1.231 70.144 68.868 0.075 0.000 0.997 42 T HN 0.408 nan 8.240 nan 0.000 0.443 43 M N 2.798 122.469 119.600 0.119 0.000 2.386 43 M HA 0.502 4.982 4.480 -0.000 0.000 0.293 43 M C -1.188 175.192 176.300 0.133 0.000 1.120 43 M CA -0.979 54.399 55.300 0.130 0.000 0.909 43 M CB 2.628 35.309 32.600 0.135 0.000 1.661 43 M HN 0.244 nan 8.290 nan 0.000 0.452 44 V N 4.085 124.069 119.914 0.117 0.000 2.427 44 V HA 0.468 4.588 4.120 -0.000 0.000 0.286 44 V C -0.059 176.080 176.094 0.076 0.000 1.034 44 V CA -0.621 61.733 62.300 0.089 0.000 0.893 44 V CB 1.800 33.661 31.823 0.064 0.000 0.982 44 V HN 0.693 nan 8.190 nan 0.000 0.452 45 I N 4.695 125.283 120.570 0.030 0.000 2.441 45 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 45 I C 0.142 176.200 176.117 -0.098 0.000 1.049 45 I CA -0.000 61.240 61.300 -0.100 0.000 1.381 45 I CB 0.658 38.516 38.000 -0.236 0.000 1.409 45 I HN 0.510 nan 8.210 nan 0.000 0.523 46 E N 6.313 126.440 120.200 -0.121 0.000 2.216 46 E HA 0.308 4.657 4.350 -0.000 0.000 0.260 46 E C -1.038 175.496 176.600 -0.109 0.000 0.880 46 E CA -0.573 55.781 56.400 -0.077 0.000 0.765 46 E CB 1.763 31.444 29.700 -0.031 0.000 1.174 46 E HN 0.494 nan 8.360 nan 0.000 0.417 47 E N 2.991 123.146 120.200 -0.074 0.000 2.152 47 E HA 0.217 4.567 4.350 -0.000 0.000 0.285 47 E C -0.134 176.457 176.600 -0.015 0.000 1.043 47 E CA -0.158 56.208 56.400 -0.057 0.000 0.839 47 E CB 0.830 30.528 29.700 -0.003 0.000 1.069 47 E HN 0.306 nan 8.360 nan 0.000 0.399 48 K N 1.766 122.151 120.400 -0.025 0.000 2.551 48 K HA 0.430 4.750 4.320 -0.000 0.000 0.269 48 K C -1.004 175.555 176.600 -0.069 0.000 0.949 48 K CA -1.094 55.179 56.287 -0.023 0.000 0.849 48 K CB 1.682 34.162 32.500 -0.034 0.000 1.411 48 K HN 0.049 nan 8.250 nan 0.000 0.432 49 K N 2.305 122.642 120.400 -0.106 0.000 2.276 49 K HA 0.366 4.686 4.320 -0.000 0.000 0.283 49 K C -0.027 176.466 176.600 -0.179 0.000 1.044 49 K CA -0.467 55.678 56.287 -0.235 0.000 0.944 49 K CB 0.533 32.882 32.500 -0.251 0.000 1.012 49 K HN 0.615 nan 8.250 nan 0.000 0.472 50 I N -1.386 119.053 120.570 -0.219 0.000 2.785 50 I HA 0.478 4.648 4.170 -0.000 0.000 0.302 50 I C -0.753 175.231 176.117 -0.222 0.000 1.069 50 I CA -1.342 59.850 61.300 -0.179 0.000 1.045 50 I CB 1.936 39.846 38.000 -0.149 0.000 1.236 50 I HN 0.099 nan 8.210 nan 0.000 0.429 51 V N 5.284 125.094 119.914 -0.173 0.000 2.394 51 V HA 0.305 4.425 4.120 -0.000 0.000 0.282 51 V C 0.897 176.877 176.094 -0.190 0.000 1.031 51 V CA -0.389 61.803 62.300 -0.180 0.000 0.881 51 V CB 1.478 33.230 31.823 -0.118 0.000 0.982 51 V HN 0.812 nan 8.190 nan 0.000 0.451 52 I N 0.576 120.985 120.570 -0.267 0.000 4.018 52 I HA 0.456 4.626 4.170 -0.000 0.000 0.337 52 I C 0.050 176.074 176.117 -0.155 0.000 1.327 52 I CA -0.078 61.070 61.300 -0.253 0.000 1.100 52 I CB 0.429 38.150 38.000 -0.465 0.000 1.025 52 I HN 0.667 nan 8.210 nan 0.000 0.396 53 D N -1.393 118.939 120.400 -0.114 0.000 2.615 53 D HA 0.169 4.809 4.640 -0.000 0.000 0.267 53 D C -0.184 176.105 176.300 -0.019 0.000 1.236 53 D CA -0.567 53.416 54.000 -0.029 0.000 0.839 53 D CB 0.664 41.495 40.800 0.052 0.000 1.380 53 D HN -0.224 nan 8.370 nan 0.000 0.433 54 D N -0.262 120.140 120.400 0.003 0.000 2.264 54 D HA 0.032 4.672 4.640 -0.000 0.000 0.208 54 D C 1.780 178.086 176.300 0.011 0.000 0.966 54 D CA 1.429 55.431 54.000 0.004 0.000 0.864 54 D CB -0.226 40.579 40.800 0.009 0.000 0.933 54 D HN 0.524 nan 8.370 nan 0.000 0.499 55 A N -0.220 122.618 122.820 0.030 0.000 2.119 55 A HA 0.311 4.631 4.320 -0.000 0.000 0.217 55 A C 1.830 179.429 177.584 0.026 0.000 1.153 55 A CA 1.343 53.406 52.037 0.044 0.000 0.692 55 A CB -0.168 18.889 19.000 0.094 0.000 0.799 55 A HN 0.270 nan 8.150 nan 0.000 0.458 56 G N -1.757 107.042 108.800 -0.002 0.000 2.134 56 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.209 56 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.209 56 G C 0.264 175.133 174.900 -0.053 0.000 0.993 56 G CA 0.152 45.235 45.100 -0.029 0.000 0.669 56 G HN 0.574 nan 8.290 nan 0.000 0.519 57 T N 1.449 115.964 114.554 -0.065 0.000 2.908 57 T HA 0.370 4.720 4.350 -0.000 0.000 0.301 57 T C 0.401 174.962 174.700 -0.232 0.000 1.019 57 T CA 0.665 62.682 62.100 -0.137 0.000 1.152 57 T CB 1.130 69.833 68.868 -0.275 0.000 0.966 57 T HN 0.439 nan 8.240 nan 0.000 0.540 58 E N 1.432 121.510 120.200 -0.204 0.000 2.202 58 E HA 0.607 4.957 4.350 -0.000 0.000 0.272 58 E C -0.939 175.479 176.600 -0.302 0.000 0.951 58 E CA -0.816 55.436 56.400 -0.247 0.000 0.813 58 E CB 1.893 31.479 29.700 -0.190 0.000 1.151 58 E HN 0.239 nan 8.360 nan 0.000 0.398 59 V N 2.591 122.274 119.914 -0.386 0.000 2.760 59 V HA 0.124 4.244 4.120 -0.000 0.000 0.309 59 V C -0.775 175.118 176.094 -0.336 0.000 1.077 59 V CA -0.788 61.281 62.300 -0.385 0.000 0.910 59 V CB 1.916 33.310 31.823 -0.714 0.000 1.008 59 V HN 0.694 nan 8.190 nan 0.000 0.424 60 H N 3.806 122.813 119.070 -0.105 0.000 3.008 60 H HA 0.470 5.026 4.556 -0.000 0.000 0.268 60 H C 0.413 175.659 175.328 -0.138 0.000 1.323 60 H CA 0.177 56.175 56.048 -0.083 0.000 1.401 60 H CB 1.093 30.841 29.762 -0.024 0.000 1.556 60 H HN 0.784 nan 8.280 nan 0.000 0.502 61 A N 3.954 126.720 122.820 -0.091 0.000 2.351 61 A HA 0.425 4.745 4.320 -0.000 0.000 0.257 61 A C 0.437 177.939 177.584 -0.135 0.000 1.087 61 A CA -0.433 51.552 52.037 -0.087 0.000 0.798 61 A CB 0.503 19.470 19.000 -0.055 0.000 1.033 61 A HN 0.715 nan 8.150 nan 0.000 0.488 62 M N 2.165 121.646 119.600 -0.198 0.000 2.027 62 M HA 0.433 4.913 4.480 -0.000 0.000 0.329 62 M C -0.198 175.912 176.300 -0.316 0.000 0.971 62 M CA 0.014 55.125 55.300 -0.315 0.000 0.933 62 M CB 1.400 33.749 32.600 -0.418 0.000 1.392 62 M HN 0.727 nan 8.290 nan 0.000 0.394 63 A N 3.120 125.785 122.820 -0.259 0.000 2.273 63 A HA 0.750 5.070 4.320 -0.000 0.000 0.315 63 A C -0.846 176.662 177.584 -0.126 0.000 1.256 63 A CA -0.507 51.436 52.037 -0.158 0.000 0.851 63 A CB 0.358 19.331 19.000 -0.045 0.000 1.172 63 A HN 0.651 nan 8.150 nan 0.000 0.508 64 F N 2.265 122.215 119.950 0.001 0.000 2.543 64 F HA 0.141 4.668 4.527 -0.000 0.000 0.375 64 F C 1.448 177.282 175.800 0.057 0.000 1.075 64 F CA 1.193 59.216 58.000 0.038 0.000 1.225 64 F CB 0.197 39.281 39.000 0.141 0.000 1.099 64 F HN 0.846 nan 8.300 nan 0.000 0.561 65 N N 1.958 120.798 118.700 0.234 0.000 2.778 65 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 65 N C 0.991 176.569 175.510 0.115 0.000 1.069 65 N CA 1.410 54.557 53.050 0.163 0.000 0.831 65 N CB -1.093 37.504 38.487 0.183 0.000 1.142 65 N HN 1.131 nan 8.380 nan 0.000 0.573 66 G N -2.564 106.284 108.800 0.080 0.000 2.159 66 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 66 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 66 G C 0.136 175.067 174.900 0.052 0.000 0.977 66 G CA 1.447 46.575 45.100 0.046 0.000 0.652 66 G HN 1.387 nan 8.290 nan 0.000 0.531 67 T N -2.837 111.767 114.554 0.084 0.000 2.916 67 T HA 0.735 5.085 4.350 -0.000 0.000 0.292 67 T C -0.711 174.037 174.700 0.079 0.000 1.055 67 T CA -0.517 61.629 62.100 0.076 0.000 1.009 67 T CB 3.054 71.979 68.868 0.095 0.000 1.118 67 T HN 0.851 nan 8.240 nan 0.000 0.497 68 V N 3.692 123.638 119.914 0.052 0.000 2.409 68 V HA 0.490 4.610 4.120 -0.000 0.000 0.290 68 V C -2.116 173.970 176.094 -0.013 0.000 1.017 68 V CA -1.809 60.515 62.300 0.039 0.000 0.841 68 V CB 1.516 33.386 31.823 0.079 0.000 1.003 68 V HN 0.855 nan 8.190 nan 0.000 0.426 69 P HA 0.238 nan 4.420 nan 0.000 0.275 69 P C 0.320 177.682 177.300 0.103 0.000 1.266 69 P CA -0.003 63.090 63.100 -0.011 0.000 0.793 69 P CB 1.009 32.653 31.700 -0.093 0.000 1.074 70 G N 0.472 109.371 108.800 0.165 0.000 2.636 70 G HA2 0.300 4.260 3.960 -0.000 0.000 0.246 70 G HA3 0.300 4.260 3.960 -0.000 0.000 0.246 70 G C -2.253 172.822 174.900 0.291 0.000 1.216 70 G CA -0.993 44.281 45.100 0.289 0.000 0.854 70 G HN 0.429 nan 8.290 nan 0.000 0.572 71 P HA 0.087 nan 4.420 nan 0.000 0.269 71 P C -0.421 177.000 177.300 0.202 0.000 1.215 71 P CA -0.501 62.760 63.100 0.267 0.000 0.780 71 P CB 1.167 33.000 31.700 0.222 0.000 0.898 72 L N 2.934 124.220 121.223 0.105 0.000 2.319 72 L HA 0.276 4.616 4.340 -0.000 0.000 0.280 72 L C 0.262 177.121 176.870 -0.020 0.000 1.099 72 L CA 0.144 54.907 54.840 -0.127 0.000 0.828 72 L CB -0.118 41.774 42.059 -0.278 0.000 1.150 72 L HN 0.312 nan 8.230 nan 0.000 0.442 73 M N 5.027 124.562 119.600 -0.108 0.000 2.238 73 M HA 0.465 4.945 4.480 -0.000 0.000 0.350 73 M C -1.025 175.252 176.300 -0.039 0.000 1.138 73 M CA -0.639 54.510 55.300 -0.251 0.000 1.040 73 M CB 1.744 33.818 32.600 -0.878 0.000 1.639 73 M HN 0.274 nan 8.290 nan 0.000 0.451 74 V N 4.519 124.607 119.914 0.290 0.000 2.448 74 V HA 0.727 4.847 4.120 -0.000 0.000 0.295 74 V C -0.259 175.967 176.094 0.219 0.000 1.025 74 V CA -0.695 61.630 62.300 0.041 0.000 0.859 74 V CB 1.642 33.227 31.823 -0.397 0.000 0.988 74 V HN 0.758 nan 8.190 nan 0.000 0.431 75 V N 1.894 121.838 119.914 0.051 0.000 3.156 75 V HA 0.747 4.867 4.120 -0.000 0.000 0.310 75 V C -1.092 174.933 176.094 -0.114 0.000 1.234 75 V CA -0.874 61.469 62.300 0.073 0.000 1.065 75 V CB 2.308 34.171 31.823 0.068 0.000 1.088 75 V HN 0.825 nan 8.190 nan 0.000 0.451 76 H N -0.237 118.863 119.070 0.051 0.000 2.616 76 H HA 0.568 5.124 4.556 -0.000 0.000 0.353 76 H C -0.198 175.135 175.328 0.008 0.000 1.170 76 H CA -0.267 55.808 56.048 0.045 0.000 1.212 76 H CB 1.346 31.132 29.762 0.040 0.000 1.653 76 H HN 0.914 nan 8.280 nan 0.000 0.537 77 Q N 1.243 121.124 119.800 0.134 0.000 2.304 77 Q HA -0.107 4.233 4.340 -0.000 0.000 0.301 77 Q C -0.370 175.631 176.000 0.003 0.000 1.063 77 Q CA 0.649 56.486 55.803 0.057 0.000 0.947 77 Q CB 0.169 28.955 28.738 0.079 0.000 1.201 77 Q HN 0.736 nan 8.270 nan 0.000 0.389 78 D N 1.505 121.852 120.400 -0.088 0.000 3.006 78 D HA -0.166 4.474 4.640 -0.000 0.000 0.205 78 D C -0.842 175.307 176.300 -0.252 0.000 1.075 78 D CA 1.155 55.048 54.000 -0.178 0.000 1.000 78 D CB -0.601 40.146 40.800 -0.088 0.000 1.097 78 D HN 0.590 nan 8.370 nan 0.000 0.426 79 D N -1.000 119.294 120.400 -0.177 0.000 2.411 79 D HA 0.340 4.980 4.640 -0.000 0.000 0.251 79 D C 0.261 176.355 176.300 -0.343 0.000 1.201 79 D CA 0.096 54.027 54.000 -0.116 0.000 0.996 79 D CB 0.354 41.147 40.800 -0.013 0.000 1.101 79 D HN -0.012 nan 8.370 nan 0.000 0.504 80 Y N -0.048 120.156 120.300 -0.160 0.000 2.409 80 Y HA 0.420 4.970 4.550 0.000 0.000 0.339 80 Y C 0.035 175.726 175.900 -0.349 0.000 1.033 80 Y CA -0.804 57.134 58.100 -0.269 0.000 1.094 80 Y CB 1.431 39.778 38.460 -0.189 0.000 1.210 80 Y HN 0.090 nan 8.280 nan 0.000 0.456 81 L N 3.360 124.257 121.223 -0.543 0.000 2.287 81 L HA 0.489 4.829 4.340 -0.000 0.000 0.287 81 L C -0.681 175.969 176.870 -0.366 0.000 1.022 81 L CA -0.418 54.121 54.840 -0.502 0.000 0.814 81 L CB 1.015 42.497 42.059 -0.963 0.000 1.217 81 L HN 0.727 nan 8.230 nan 0.000 0.420 82 E N 5.776 125.910 120.200 -0.111 0.000 2.141 82 E HA 0.304 4.654 4.350 -0.000 0.000 0.259 82 E C -1.612 175.015 176.600 0.046 0.000 0.883 82 E CA -0.544 55.828 56.400 -0.047 0.000 0.744 82 E CB 1.375 31.043 29.700 -0.052 0.000 1.150 82 E HN 0.553 nan 8.360 nan 0.000 0.420 83 L N 4.436 125.706 121.223 0.079 0.000 2.296 83 L HA 0.454 4.794 4.340 -0.000 0.000 0.286 83 L C -0.775 176.166 176.870 0.117 0.000 1.023 83 L CA -0.321 54.609 54.840 0.149 0.000 0.812 83 L CB 1.751 43.939 42.059 0.215 0.000 1.223 83 L HN 0.557 nan 8.230 nan 0.000 0.421 84 T N 5.958 120.575 114.554 0.106 0.000 2.738 84 T HA 0.355 4.705 4.350 -0.000 0.000 0.298 84 T C -0.343 174.417 174.700 0.101 0.000 0.962 84 T CA -0.216 61.934 62.100 0.085 0.000 0.972 84 T CB 0.917 69.822 68.868 0.061 0.000 0.928 84 T HN 0.325 nan 8.240 nan 0.000 0.474 85 L N 5.811 127.099 121.223 0.107 0.000 2.313 85 L HA 0.663 5.003 4.340 -0.000 0.000 0.283 85 L C -1.051 175.886 176.870 0.112 0.000 1.013 85 L CA -0.503 54.413 54.840 0.126 0.000 0.816 85 L CB 0.803 42.953 42.059 0.150 0.000 1.236 85 L HN 0.592 nan 8.230 nan 0.000 0.419 86 I N 4.609 125.245 120.570 0.109 0.000 2.406 86 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 86 I C -0.524 175.646 176.117 0.088 0.000 0.999 86 I CA -0.555 60.798 61.300 0.088 0.000 1.124 86 I CB 1.719 39.763 38.000 0.072 0.000 1.289 86 I HN 0.548 nan 8.210 nan 0.000 0.441 87 N N 8.285 127.039 118.700 0.090 0.000 2.621 87 N HA 0.414 5.154 4.740 -0.000 0.000 0.237 87 N C -2.742 172.815 175.510 0.079 0.000 0.997 87 N CA -2.203 50.907 53.050 0.101 0.000 0.918 87 N CB 1.140 39.714 38.487 0.145 0.000 1.122 87 N HN 0.125 nan 8.380 nan 0.000 0.510 88 P HA 0.019 nan 4.420 nan 0.000 0.267 88 P C 0.600 177.930 177.300 0.050 0.000 1.200 88 P CA 0.077 63.207 63.100 0.049 0.000 0.772 88 P CB 0.508 32.232 31.700 0.039 0.000 0.855 89 E N 0.746 120.970 120.200 0.041 0.000 2.333 89 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 89 E C 0.817 177.439 176.600 0.035 0.000 1.007 89 E CA 1.514 57.936 56.400 0.037 0.000 0.845 89 E CB -0.877 28.841 29.700 0.029 0.000 0.766 89 E HN 0.483 nan 8.360 nan 0.000 0.507 90 T N -1.535 113.040 114.554 0.035 0.000 3.055 90 T HA -0.012 4.338 4.350 -0.000 0.000 0.265 90 T C 0.864 175.588 174.700 0.039 0.000 1.111 90 T CA 0.036 62.156 62.100 0.033 0.000 1.118 90 T CB -0.179 68.707 68.868 0.029 0.000 0.909 90 T HN -0.034 nan 8.240 nan 0.000 0.501 91 N N 2.004 120.735 118.700 0.050 0.000 2.381 91 N HA 0.287 5.027 4.740 -0.000 0.000 0.254 91 N C 1.329 176.875 175.510 0.060 0.000 1.264 91 N CA 0.568 53.659 53.050 0.068 0.000 0.942 91 N CB 1.272 39.826 38.487 0.112 0.000 1.190 91 N HN 0.482 nan 8.380 nan 0.000 0.495 92 T N -3.134 111.456 114.554 0.061 0.000 2.975 92 T HA 0.368 4.718 4.350 -0.000 0.000 0.261 92 T C 0.495 175.203 174.700 0.014 0.000 0.984 92 T CA -0.034 62.087 62.100 0.035 0.000 0.911 92 T CB -0.062 68.824 68.868 0.031 0.000 1.127 92 T HN 0.195 nan 8.240 nan 0.000 0.514 93 L N 1.666 122.883 121.223 -0.010 0.000 2.319 93 L HA 0.638 4.978 4.340 -0.000 0.000 0.267 93 L C 0.117 176.812 176.870 -0.292 0.000 1.011 93 L CA -1.416 53.345 54.840 -0.132 0.000 0.818 93 L CB 2.016 43.969 42.059 -0.176 0.000 1.316 93 L HN 0.156 nan 8.230 nan 0.000 0.432 94 M N 2.017 121.473 119.600 -0.239 0.000 2.233 94 M HA 0.307 4.787 4.480 -0.000 0.000 0.350 94 M C -1.063 175.004 176.300 -0.387 0.000 1.176 94 M CA 0.408 55.592 55.300 -0.194 0.000 1.150 94 M CB 0.334 32.879 32.600 -0.091 0.000 1.530 94 M HN 0.553 nan 8.290 nan 0.000 0.459 95 H N 2.611 121.716 119.070 0.059 0.000 2.941 95 H HA 0.626 5.182 4.556 -0.000 0.000 0.344 95 H C -0.913 174.446 175.328 0.050 0.000 1.235 95 H CA -0.636 55.444 56.048 0.052 0.000 1.149 95 H CB 1.926 31.714 29.762 0.043 0.000 1.885 95 H HN 0.817 nan 8.280 nan 0.000 0.558 96 N N 0.240 119.071 118.700 0.218 0.000 3.449 96 N HA 0.349 5.089 4.740 -0.000 0.000 0.312 96 N C -1.559 174.085 175.510 0.222 0.000 1.557 96 N CA -0.682 52.471 53.050 0.172 0.000 0.864 96 N CB 1.869 40.412 38.487 0.093 0.000 1.799 96 N HN 0.639 nan 8.380 nan 0.000 0.554 97 I N -0.571 120.072 120.570 0.122 0.000 2.644 97 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 97 I C -1.882 174.168 176.117 -0.112 0.000 1.180 97 I CA -0.475 60.828 61.300 0.004 0.000 1.040 97 I CB 1.886 39.775 38.000 -0.186 0.000 1.255 97 I HN 0.582 nan 8.210 nan 0.000 0.422 98 D N 7.358 127.602 120.400 -0.259 0.000 2.414 98 D HA 0.318 4.958 4.640 -0.000 0.000 0.232 98 D C -1.531 174.578 176.300 -0.318 0.000 1.070 98 D CA -0.071 53.776 54.000 -0.255 0.000 0.839 98 D CB 0.861 41.420 40.800 -0.401 0.000 1.079 98 D HN 0.231 nan 8.370 nan 0.000 0.521 99 F N 2.914 122.719 119.950 -0.243 0.000 2.391 99 F HA 0.248 4.775 4.527 -0.000 0.000 0.359 99 F C 1.871 177.568 175.800 -0.172 0.000 1.122 99 F CA -0.508 57.333 58.000 -0.265 0.000 1.120 99 F CB 1.099 39.757 39.000 -0.570 0.000 1.142 99 F HN 0.507 nan 8.300 nan 0.000 0.483 100 H N 1.934 121.030 119.070 0.043 0.000 2.518 100 H HA -0.105 4.451 4.556 -0.000 0.000 0.289 100 H C 1.900 177.171 175.328 -0.095 0.000 1.051 100 H CA 0.552 56.646 56.048 0.077 0.000 1.280 100 H CB 0.454 30.373 29.762 0.262 0.000 1.380 100 H HN 0.756 nan 8.280 nan 0.000 0.566 101 A N 1.071 123.721 122.820 -0.283 0.000 2.119 101 A HA 0.239 4.559 4.320 -0.000 0.000 0.216 101 A C 1.445 178.634 177.584 -0.659 0.000 1.152 101 A CA 0.544 51.959 52.037 -1.036 0.000 0.708 101 A CB -0.052 18.459 19.000 -0.816 0.000 0.805 101 A HN 0.324 nan 8.150 nan 0.000 0.460 102 A N -0.762 121.636 122.820 -0.705 0.000 2.264 102 A HA 0.596 4.916 4.320 -0.000 0.000 0.304 102 A C 0.005 177.401 177.584 -0.313 0.000 1.100 102 A CA -0.097 51.488 52.037 -0.753 0.000 0.839 102 A CB 0.349 18.592 19.000 -1.262 0.000 1.121 102 A HN 0.165 nan 8.150 nan 0.000 0.496 103 T N 0.664 115.104 114.554 -0.189 0.000 2.833 103 T HA 0.669 5.019 4.350 -0.000 0.000 0.297 103 T C 0.016 174.683 174.700 -0.054 0.000 1.015 103 T CA 0.530 62.577 62.100 -0.089 0.000 0.963 103 T CB 0.827 69.668 68.868 -0.045 0.000 0.955 103 T HN 2.127 nan 8.240 nan 0.000 0.449 104 G N 1.938 110.712 108.800 -0.045 0.000 2.484 104 G HA2 0.438 4.398 3.960 -0.000 0.000 0.685 104 G HA3 0.438 4.398 3.960 -0.000 0.000 0.685 104 G C 0.096 174.985 174.900 -0.018 0.000 1.294 104 G CA -0.337 44.752 45.100 -0.020 0.000 0.879 104 G HN 1.668 nan 8.290 nan 0.000 0.646 105 A N -0.037 122.782 122.820 -0.001 0.000 2.364 105 A HA 0.103 4.423 4.320 -0.000 0.000 0.288 105 A C 1.454 179.041 177.584 0.005 0.000 1.433 105 A CA 1.703 53.744 52.037 0.007 0.000 0.757 105 A CB -1.823 17.186 19.000 0.015 0.000 1.098 105 A HN 2.515 nan 8.150 nan 0.000 0.380 106 L N -3.177 118.048 121.223 0.003 0.000 3.660 106 L HA -0.272 4.068 4.340 -0.000 0.000 0.440 106 L C 1.591 178.459 176.870 -0.003 0.000 1.262 106 L CA 0.812 55.658 54.840 0.009 0.000 0.837 106 L CB -2.047 40.026 42.059 0.024 0.000 1.689 106 L HN 2.328 nan 8.230 nan 0.000 0.890 107 G N -1.433 107.351 108.800 -0.027 0.000 2.166 107 G HA2 0.003 3.963 3.960 -0.000 0.000 0.260 107 G HA3 0.003 3.963 3.960 -0.000 0.000 0.260 107 G C 1.154 176.031 174.900 -0.037 0.000 0.986 107 G CA 0.795 45.859 45.100 -0.059 0.000 0.683 107 G HN 1.897 nan 8.290 nan 0.000 0.527 108 G N -1.982 106.815 108.800 -0.007 0.000 2.231 108 G HA2 0.121 4.081 3.960 -0.000 0.000 0.206 108 G HA3 0.121 4.081 3.960 -0.000 0.000 0.206 108 G C 1.970 176.901 174.900 0.052 0.000 0.996 108 G CA 1.034 46.161 45.100 0.046 0.000 0.645 108 G HN 1.827 nan 8.290 nan 0.000 0.498 109 G N 0.915 109.730 108.800 0.025 0.000 2.469 109 G HA2 0.156 4.116 3.960 -0.000 0.000 0.220 109 G HA3 0.156 4.116 3.960 -0.000 0.000 0.220 109 G C 1.727 176.648 174.900 0.034 0.000 1.136 109 G CA 1.851 46.966 45.100 0.026 0.000 0.759 109 G HN 1.525 nan 8.290 nan 0.000 0.562 110 G N -0.021 108.796 108.800 0.029 0.000 2.679 110 G HA2 0.135 4.095 3.960 -0.000 0.000 0.212 110 G HA3 0.135 4.095 3.960 -0.000 0.000 0.212 110 G C 1.371 176.291 174.900 0.033 0.000 1.137 110 G CA 0.247 45.364 45.100 0.028 0.000 0.787 110 G HN 0.451 nan 8.290 nan 0.000 0.534 111 L N 0.506 121.754 121.223 0.042 0.000 2.766 111 L HA 0.205 4.545 4.340 -0.000 0.000 0.242 111 L C 1.612 178.518 176.870 0.060 0.000 1.136 111 L CA 0.661 55.529 54.840 0.048 0.000 0.933 111 L CB 0.673 42.763 42.059 0.051 0.000 1.241 111 L HN 0.213 nan 8.230 nan 0.000 0.522 112 T N -4.855 109.740 114.554 0.067 0.000 3.252 112 T HA 0.219 4.569 4.350 -0.000 0.000 0.286 112 T C 0.324 175.073 174.700 0.081 0.000 1.013 112 T CA -0.420 61.730 62.100 0.083 0.000 0.914 112 T CB -0.079 68.855 68.868 0.109 0.000 1.131 112 T HN 0.080 nan 8.240 nan 0.000 0.529 113 E N 2.677 122.913 120.200 0.059 0.000 2.159 113 E HA 0.332 4.682 4.350 -0.000 0.000 0.272 113 E C -0.005 176.626 176.600 0.051 0.000 1.138 113 E CA -0.201 56.229 56.400 0.049 0.000 0.915 113 E CB 0.319 30.035 29.700 0.026 0.000 1.028 113 E HN 0.703 nan 8.360 nan 0.000 0.423 114 I N 0.512 121.123 120.570 0.068 0.000 2.465 114 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 114 I C -0.368 175.785 176.117 0.059 0.000 1.014 114 I CA -1.022 60.319 61.300 0.068 0.000 1.093 114 I CB 1.556 39.609 38.000 0.090 0.000 1.267 114 I HN 0.175 nan 8.210 nan 0.000 0.431 115 N N 5.554 124.279 118.700 0.041 0.000 2.434 115 N HA 0.410 5.150 4.740 -0.000 0.000 0.266 115 N C -2.634 172.905 175.510 0.048 0.000 1.223 115 N CA -1.305 51.763 53.050 0.028 0.000 0.972 115 N CB 0.485 38.981 38.487 0.017 0.000 1.207 115 N HN 0.443 nan 8.380 nan 0.000 0.525 116 P HA 0.033 nan 4.420 nan 0.000 0.264 116 P C 0.476 177.803 177.300 0.045 0.000 1.193 116 P CA 0.979 64.113 63.100 0.056 0.000 0.763 116 P CB 0.462 32.190 31.700 0.046 0.000 0.810 117 G N 1.518 110.347 108.800 0.048 0.000 2.176 117 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.232 117 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.232 117 G C -0.039 174.885 174.900 0.040 0.000 0.986 117 G CA -0.304 44.819 45.100 0.039 0.000 0.643 117 G HN 0.539 nan 8.290 nan 0.000 0.522 118 E N -0.079 120.150 120.200 0.048 0.000 2.281 118 E HA 0.671 5.021 4.350 -0.000 0.000 0.262 118 E C -0.015 176.620 176.600 0.059 0.000 0.933 118 E CA -0.796 55.633 56.400 0.048 0.000 0.809 118 E CB 1.658 31.386 29.700 0.047 0.000 1.242 118 E HN 0.475 nan 8.360 nan 0.000 0.418 119 K N -0.481 119.952 120.400 0.055 0.000 2.495 119 K HA 0.720 5.040 4.320 -0.000 0.000 0.268 119 K C -1.117 175.519 176.600 0.060 0.000 1.008 119 K CA -0.728 55.596 56.287 0.062 0.000 0.882 119 K CB 2.468 35.000 32.500 0.055 0.000 1.443 119 K HN 0.415 nan 8.250 nan 0.000 0.447 120 T N 0.416 115.012 114.554 0.069 0.000 2.840 120 T HA 0.530 4.880 4.350 -0.000 0.000 0.317 120 T C -1.778 172.965 174.700 0.071 0.000 1.401 120 T CA -0.809 61.331 62.100 0.066 0.000 1.028 120 T CB 1.014 69.927 68.868 0.075 0.000 1.317 120 T HN 0.576 nan 8.240 nan 0.000 0.495 121 I N 3.706 124.313 120.570 0.062 0.000 2.439 121 I HA 0.498 4.668 4.170 -0.000 0.000 0.285 121 I C -1.115 175.041 176.117 0.066 0.000 1.021 121 I CA -0.907 60.430 61.300 0.060 0.000 1.091 121 I CB 1.801 39.823 38.000 0.036 0.000 1.242 121 I HN 0.413 nan 8.210 nan 0.000 0.439 122 L N 7.431 128.708 121.223 0.090 0.000 2.329 122 L HA 0.632 4.972 4.340 -0.000 0.000 0.279 122 L C -0.574 176.347 176.870 0.085 0.000 1.014 122 L CA -0.133 54.770 54.840 0.106 0.000 0.814 122 L CB 1.505 43.663 42.059 0.165 0.000 1.257 122 L HN 0.605 nan 8.230 nan 0.000 0.424 123 R N 4.468 125.017 120.500 0.081 0.000 2.621 123 R HA 0.679 5.019 4.340 -0.000 0.000 0.292 123 R C -1.880 174.503 176.300 0.139 0.000 0.969 123 R CA -0.573 55.552 56.100 0.042 0.000 0.887 123 R CB 1.384 31.691 30.300 0.011 0.000 1.180 123 R HN 0.682 nan 8.270 nan 0.000 0.450 124 F N 0.524 120.447 119.950 -0.046 0.000 2.631 124 F HA 0.494 5.021 4.527 -0.000 0.000 0.308 124 F C -1.399 174.350 175.800 -0.085 0.000 1.097 124 F CA -1.217 56.743 58.000 -0.066 0.000 0.952 124 F CB 1.353 40.243 39.000 -0.183 0.000 1.307 124 F HN 0.299 nan 8.300 nan 0.000 0.450 125 K N 2.194 122.610 120.400 0.026 0.000 2.258 125 K HA 0.685 5.005 4.320 -0.000 0.000 0.284 125 K C -0.357 176.158 176.600 -0.142 0.000 1.051 125 K CA -0.519 55.556 56.287 -0.354 0.000 0.923 125 K CB 1.262 33.549 32.500 -0.355 0.000 1.046 125 K HN 0.928 nan 8.250 nan 0.000 0.474 126 A N 3.956 126.604 122.820 -0.287 0.000 3.056 126 A HA 0.064 4.384 4.320 -0.000 0.000 0.274 126 A C 1.081 178.603 177.584 -0.104 0.000 1.661 126 A CA -0.305 51.661 52.037 -0.118 0.000 1.363 126 A CB -0.702 18.198 19.000 -0.167 0.000 1.139 126 A HN 0.935 nan 8.150 nan 0.000 0.598 127 T N -1.418 113.090 114.554 -0.077 0.000 3.035 127 T HA 0.038 4.388 4.350 -0.000 0.000 0.268 127 T C 0.654 175.352 174.700 -0.004 0.000 1.109 127 T CA 0.986 63.054 62.100 -0.053 0.000 1.119 127 T CB -0.217 68.626 68.868 -0.040 0.000 0.900 127 T HN 0.515 nan 8.240 nan 0.000 0.503 128 K N 2.486 122.891 120.400 0.008 0.000 2.345 128 K HA 0.454 4.774 4.320 -0.000 0.000 0.255 128 K C -3.021 173.703 176.600 0.206 0.000 0.934 128 K CA -2.497 53.856 56.287 0.111 0.000 0.801 128 K CB 2.255 34.858 32.500 0.172 0.000 1.137 128 K HN 0.081 nan 8.250 nan 0.000 0.424 129 P HA 0.308 nan 4.420 nan 0.000 0.285 129 P C -0.208 177.131 177.300 0.064 0.000 1.259 129 P CA 0.051 63.296 63.100 0.241 0.000 0.794 129 P CB 1.549 33.410 31.700 0.270 0.000 0.940 130 G N 1.018 109.720 108.800 -0.165 0.000 2.369 130 G HA2 0.299 4.259 3.960 -0.000 0.000 0.293 130 G HA3 0.299 4.259 3.960 -0.000 0.000 0.293 130 G C -1.164 173.352 174.900 -0.640 0.000 1.301 130 G CA -0.315 44.092 45.100 -1.155 0.000 0.913 130 G HN 0.507 nan 8.290 nan 0.000 0.540 131 V N -2.086 117.351 119.914 -0.795 0.000 2.532 131 V HA 0.937 5.057 4.120 -0.000 0.000 0.295 131 V C -0.483 175.323 176.094 -0.481 0.000 1.041 131 V CA -0.975 61.123 62.300 -0.337 0.000 0.926 131 V CB 1.025 32.718 31.823 -0.216 0.000 0.992 131 V HN 0.820 nan 8.190 nan 0.000 0.457 132 F N 1.311 121.223 119.950 -0.064 0.000 2.588 132 F HA 0.659 5.186 4.527 0.000 0.000 0.310 132 F C 0.040 175.827 175.800 -0.022 0.000 1.082 132 F CA -1.043 56.963 58.000 0.010 0.000 0.929 132 F CB 2.255 41.300 39.000 0.076 0.000 1.254 132 F HN 0.405 nan 8.300 nan 0.000 0.455 133 V N 2.357 122.343 119.914 0.119 0.000 2.881 133 V HA 0.191 4.311 4.120 -0.000 0.000 0.303 133 V C -0.873 175.100 176.094 -0.201 0.000 1.070 133 V CA -0.270 61.958 62.300 -0.121 0.000 1.074 133 V CB 1.002 32.707 31.823 -0.197 0.000 1.012 133 V HN 0.636 nan 8.190 nan 0.000 0.482 134 Y N 2.445 122.579 120.300 -0.276 0.000 2.512 134 Y HA 0.868 5.418 4.550 -0.000 0.000 0.348 134 Y C -0.616 175.114 175.900 -0.284 0.000 0.990 134 Y CA -1.444 56.370 58.100 -0.478 0.000 1.033 134 Y CB 1.351 39.325 38.460 -0.810 0.000 1.259 134 Y HN 0.858 nan 8.280 nan 0.000 0.461 135 H N 0.163 119.210 119.070 -0.038 0.000 3.042 135 H HA 0.527 5.083 4.556 -0.000 0.000 0.346 135 H C -1.423 174.051 175.328 0.243 0.000 1.294 135 H CA -1.486 54.645 56.048 0.139 0.000 1.141 135 H CB 0.821 30.602 29.762 0.031 0.000 1.872 135 H HN 1.132 nan 8.280 nan 0.000 0.541 136 C N 1.835 121.437 119.300 0.502 0.000 2.657 136 C HA 0.784 5.244 4.460 -0.000 0.000 0.404 136 C C 0.647 175.839 174.990 0.336 0.000 1.291 136 C CA 0.686 59.918 59.018 0.357 0.000 2.218 136 C CB -0.858 27.050 27.740 0.279 0.000 2.687 136 C HN 1.042 nan 8.230 nan 0.000 0.634 137 A N 5.873 128.795 122.820 0.170 0.000 3.277 137 A HA 0.516 4.836 4.320 -0.000 0.000 0.281 137 A C -3.006 174.591 177.584 0.021 0.000 1.179 137 A CA -0.626 51.499 52.037 0.147 0.000 0.879 137 A CB 0.226 19.360 19.000 0.224 0.000 1.374 137 A HN 0.703 nan 8.150 nan 0.000 0.590 138 P HA 0.417 nan 4.420 nan 0.000 0.282 138 P C -2.722 174.545 177.300 -0.056 0.000 1.262 138 P CA -1.292 61.728 63.100 -0.132 0.000 0.773 138 P CB 0.308 31.811 31.700 -0.328 0.000 0.879 139 P HA -0.033 nan 4.420 nan 0.000 0.259 139 P C 1.148 178.453 177.300 0.008 0.000 1.163 139 P CA 1.628 64.732 63.100 0.006 0.000 0.760 139 P CB -0.104 31.599 31.700 0.004 0.000 0.762 140 G N 3.122 111.940 108.800 0.030 0.000 2.205 140 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 140 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 140 G C 0.499 175.449 174.900 0.083 0.000 0.980 140 G CA 0.072 45.197 45.100 0.041 0.000 0.632 140 G HN 0.496 nan 8.290 nan 0.000 0.533 141 M N 0.628 120.288 119.600 0.100 0.000 2.848 141 M HA 0.300 4.780 4.480 -0.000 0.000 0.420 141 M C 1.827 178.275 176.300 0.246 0.000 1.304 141 M CA -0.080 55.363 55.300 0.238 0.000 0.844 141 M CB 0.381 33.149 32.600 0.280 0.000 1.451 141 M HN 0.037 nan 8.290 nan 0.000 0.511 142 V N 2.553 122.559 119.914 0.154 0.000 2.220 142 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 142 V C -0.230 175.977 176.094 0.188 0.000 1.049 142 V CA 2.388 64.776 62.300 0.146 0.000 1.003 142 V CB -1.751 30.143 31.823 0.118 0.000 0.634 142 V HN 0.278 nan 8.190 nan 0.000 0.444 143 P HA -0.208 nan 4.420 nan 0.000 0.218 143 P C 1.465 178.906 177.300 0.234 0.000 1.149 143 P CA 1.786 64.965 63.100 0.132 0.000 0.817 143 P CB -0.199 31.537 31.700 0.059 0.000 0.785 144 W N 1.268 122.647 121.300 0.131 0.000 2.358 144 W HA -0.160 4.500 4.660 -0.000 0.000 0.303 144 W C 2.507 179.150 176.519 0.206 0.000 1.208 144 W CA 1.566 59.010 57.345 0.165 0.000 1.274 144 W CB -1.292 28.337 29.460 0.281 0.000 1.138 144 W HN 0.103 nan 8.180 nan 0.000 0.515 145 H N -1.467 117.635 119.070 0.054 0.000 2.357 145 H HA -0.134 4.422 4.556 -0.000 0.000 0.301 145 H C 2.179 177.473 175.328 -0.057 0.000 1.082 145 H CA 1.952 57.937 56.048 -0.106 0.000 1.342 145 H CB -0.416 29.363 29.762 0.029 0.000 1.389 145 H HN -0.025 nan 8.280 nan 0.000 0.511 146 V N 1.322 121.327 119.914 0.151 0.000 2.295 146 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 146 V C 2.631 178.740 176.094 0.025 0.000 1.049 146 V CA 1.737 64.078 62.300 0.069 0.000 1.024 146 V CB -0.492 31.329 31.823 -0.004 0.000 0.648 146 V HN 0.384 nan 8.190 nan 0.000 0.447 147 V N -2.970 116.982 119.914 0.064 0.000 3.630 147 V HA 0.140 4.260 4.120 -0.000 0.000 0.273 147 V C 1.525 177.718 176.094 0.165 0.000 1.248 147 V CA 1.256 63.622 62.300 0.110 0.000 1.170 147 V CB -0.130 31.850 31.823 0.263 0.000 0.899 147 V HN 0.392 nan 8.190 nan 0.000 0.457 148 S N 0.827 116.554 115.700 0.045 0.000 2.597 148 S HA 0.496 4.965 4.470 -0.000 0.000 0.224 148 S C 1.563 176.222 174.600 0.097 0.000 0.955 148 S CA 0.614 58.839 58.200 0.041 0.000 0.933 148 S CB 0.279 63.277 63.200 -0.336 0.000 0.788 148 S HN 1.294 nan 8.310 nan 0.000 0.488 149 G N 1.658 110.485 108.800 0.045 0.000 2.141 149 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.231 149 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.231 149 G C 0.195 175.088 174.900 -0.012 0.000 0.984 149 G CA 0.066 45.168 45.100 0.003 0.000 0.660 149 G HN 0.489 nan 8.290 nan 0.000 0.525 150 M N 1.604 121.184 119.600 -0.033 0.000 3.422 150 M HA 0.420 4.900 4.480 -0.000 0.000 0.248 150 M C 0.294 176.741 176.300 0.246 0.000 1.433 150 M CA 0.181 55.451 55.300 -0.049 0.000 1.592 150 M CB -0.625 31.853 32.600 -0.204 0.000 1.078 150 M HN 0.588 nan 8.290 nan 0.000 0.578 151 N N 0.121 118.974 118.700 0.256 0.000 2.859 151 N HA 0.866 5.606 4.740 -0.000 0.000 0.250 151 N C -0.835 174.568 175.510 -0.178 0.000 1.341 151 N CA -0.813 52.302 53.050 0.110 0.000 0.881 151 N CB 1.240 39.744 38.487 0.028 0.000 1.516 151 N HN 0.200 nan 8.380 nan 0.000 0.503 152 G N -0.835 107.495 108.800 -0.783 0.000 2.694 152 G HA2 0.897 4.857 3.960 -0.000 0.000 0.246 152 G HA3 0.897 4.857 3.960 -0.000 0.000 0.246 152 G C -1.790 172.549 174.900 -0.934 0.000 1.205 152 G CA -0.234 44.366 45.100 -0.834 0.000 0.891 152 G HN 1.137 nan 8.290 nan 0.000 0.515 153 A N -0.978 121.382 122.820 -0.768 0.000 2.609 153 A HA 0.825 5.145 4.320 -0.000 0.000 0.291 153 A C -1.092 176.441 177.584 -0.084 0.000 1.096 153 A CA -0.120 51.693 52.037 -0.374 0.000 0.684 153 A CB 1.214 19.959 19.000 -0.424 0.000 1.282 153 A HN 1.949 nan 8.150 nan 0.000 0.412 154 I N -1.807 118.805 120.570 0.071 0.000 2.934 154 I HA 0.859 5.029 4.170 -0.000 0.000 0.306 154 I C -0.769 175.379 176.117 0.051 0.000 1.110 154 I CA -1.119 60.225 61.300 0.074 0.000 1.019 154 I CB 2.271 40.389 38.000 0.197 0.000 1.227 154 I HN 0.787 nan 8.210 nan 0.000 0.434 155 M N 4.943 124.542 119.600 -0.003 0.000 2.190 155 M HA 0.556 5.036 4.480 -0.000 0.000 0.312 155 M C -1.899 174.434 176.300 0.054 0.000 0.990 155 M CA -0.678 54.637 55.300 0.025 0.000 0.927 155 M CB 1.838 34.405 32.600 -0.054 0.000 1.571 155 M HN 0.545 nan 8.290 nan 0.000 0.427 156 V N 6.863 126.869 119.914 0.153 0.000 2.277 156 V HA 0.331 4.451 4.120 -0.000 0.000 0.269 156 V C -0.036 176.170 176.094 0.187 0.000 1.036 156 V CA -0.558 61.815 62.300 0.121 0.000 0.821 156 V CB 0.663 32.582 31.823 0.160 0.000 1.052 156 V HN 0.830 nan 8.190 nan 0.000 0.462 157 L N 6.866 128.094 121.223 0.009 0.000 2.417 157 L HA 0.346 4.686 4.340 -0.000 0.000 0.268 157 L C -2.111 174.817 176.870 0.096 0.000 1.158 157 L CA -1.534 53.305 54.840 -0.003 0.000 0.819 157 L CB 1.002 42.899 42.059 -0.272 0.000 1.112 157 L HN 0.350 nan 8.230 nan 0.000 0.458 158 P HA 0.107 nan 4.420 nan 0.000 0.272 158 P C 0.029 177.454 177.300 0.209 0.000 1.223 158 P CA -0.239 62.946 63.100 0.142 0.000 0.784 158 P CB 0.531 32.288 31.700 0.094 0.000 0.923 159 R N 2.037 122.639 120.500 0.170 0.000 2.159 159 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 159 R C 1.264 177.610 176.300 0.077 0.000 1.131 159 R CA 1.207 57.382 56.100 0.124 0.000 0.982 159 R CB -0.229 30.097 30.300 0.043 0.000 0.868 159 R HN 0.613 nan 8.270 nan 0.000 0.453 160 E N 0.791 121.050 120.200 0.099 0.000 2.394 160 E HA 0.125 4.475 4.350 -0.000 0.000 0.191 160 E C 0.606 177.280 176.600 0.123 0.000 1.044 160 E CA 0.466 56.934 56.400 0.113 0.000 0.939 160 E CB -0.175 29.609 29.700 0.141 0.000 1.089 160 E HN 0.276 nan 8.360 nan 0.000 0.456 161 G N 0.955 109.799 108.800 0.074 0.000 2.750 161 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.228 161 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.228 161 G C -0.465 174.347 174.900 -0.146 0.000 1.367 161 G CA -0.193 44.877 45.100 -0.051 0.000 0.871 161 G HN 0.266 nan 8.290 nan 0.000 0.560 162 L N 0.413 121.451 121.223 -0.309 0.000 2.418 162 L HA 0.685 5.025 4.340 -0.000 0.000 0.265 162 L C 0.612 177.224 176.870 -0.431 0.000 1.143 162 L CA -0.511 54.100 54.840 -0.381 0.000 0.809 162 L CB 1.188 42.993 42.059 -0.424 0.000 1.124 162 L HN 0.716 nan 8.230 nan 0.000 0.456 163 H N -1.313 117.684 119.070 -0.121 0.000 2.980 163 H HA 0.276 4.831 4.556 -0.000 0.000 0.367 163 H C -0.883 174.414 175.328 -0.050 0.000 1.206 163 H CA -0.913 55.075 56.048 -0.101 0.000 1.126 163 H CB 1.409 31.135 29.762 -0.060 0.000 1.838 163 H HN 0.638 nan 8.280 nan 0.000 0.552 164 D N -0.155 120.200 120.400 -0.074 0.000 2.425 164 D HA 0.117 4.757 4.640 -0.000 0.000 0.274 164 D C 1.563 177.875 176.300 0.020 0.000 1.242 164 D CA -0.182 53.715 54.000 -0.171 0.000 1.060 164 D CB -0.110 40.461 40.800 -0.383 0.000 1.112 164 D HN 0.651 nan 8.370 nan 0.000 0.561 165 G N -1.430 107.377 108.800 0.012 0.000 2.598 165 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 165 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 165 G C 0.974 175.894 174.900 0.033 0.000 1.131 165 G CA 0.147 45.275 45.100 0.045 0.000 0.785 165 G HN 0.269 nan 8.290 nan 0.000 0.539 166 K N -0.044 120.368 120.400 0.020 0.000 2.399 166 K HA 0.264 4.584 4.320 -0.000 0.000 0.204 166 K C 1.437 178.040 176.600 0.006 0.000 1.023 166 K CA 0.342 56.636 56.287 0.012 0.000 1.127 166 K CB 0.918 33.424 32.500 0.011 0.000 0.856 166 K HN 0.292 nan 8.250 nan 0.000 0.514 167 G N 1.388 110.196 108.800 0.014 0.000 2.194 167 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 167 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 167 G C 0.065 175.028 174.900 0.105 0.000 0.987 167 G CA -0.123 44.975 45.100 -0.003 0.000 0.635 167 G HN 0.218 nan 8.290 nan 0.000 0.520 168 K N 1.545 121.986 120.400 0.068 0.000 2.350 168 K HA 0.668 4.988 4.320 -0.000 0.000 0.279 168 K C 0.861 177.464 176.600 0.005 0.000 1.027 168 K CA 0.705 57.017 56.287 0.041 0.000 0.969 168 K CB 0.993 33.470 32.500 -0.038 0.000 0.954 168 K HN 0.747 nan 8.250 nan 0.000 0.474 169 A N 3.930 126.713 122.820 -0.063 0.000 2.462 169 A HA 0.271 4.591 4.320 -0.000 0.000 0.243 169 A C -0.548 176.818 177.584 -0.363 0.000 1.076 169 A CA -0.037 51.763 52.037 -0.395 0.000 0.773 169 A CB -0.119 18.695 19.000 -0.309 0.000 1.010 169 A HN 0.656 nan 8.150 nan 0.000 0.493 170 L N 2.738 123.691 121.223 -0.451 0.000 2.342 170 L HA 0.385 4.725 4.340 -0.000 0.000 0.276 170 L C -0.440 176.320 176.870 -0.184 0.000 0.997 170 L CA -0.223 54.339 54.840 -0.464 0.000 0.838 170 L CB 2.046 43.634 42.059 -0.786 0.000 1.224 170 L HN 0.709 nan 8.230 nan 0.000 0.416 171 T N 1.891 116.456 114.554 0.019 0.000 2.791 171 T HA 0.429 4.779 4.350 -0.000 0.000 0.288 171 T C -0.524 174.303 174.700 0.213 0.000 0.999 171 T CA -0.448 61.653 62.100 0.001 0.000 0.952 171 T CB 0.513 69.326 68.868 -0.092 0.000 0.938 171 T HN 0.285 nan 8.240 nan 0.000 0.444 172 Y N 0.802 121.245 120.300 0.238 0.000 2.307 172 Y HA 0.515 5.065 4.550 -0.000 0.000 0.324 172 Y C 0.745 176.631 175.900 -0.022 0.000 1.238 172 Y CA -1.130 56.979 58.100 0.015 0.000 1.280 172 Y CB 0.542 38.953 38.460 -0.081 0.000 1.248 172 Y HN 0.404 nan 8.280 nan 0.000 0.508 173 D N 0.870 121.344 120.400 0.124 0.000 2.277 173 D HA 0.075 4.715 4.640 -0.000 0.000 0.209 173 D C -0.173 176.190 176.300 0.105 0.000 0.970 173 D CA 1.003 55.044 54.000 0.068 0.000 0.874 173 D CB 0.344 41.166 40.800 0.035 0.000 0.982 173 D HN 0.588 nan 8.370 nan 0.000 0.504 174 K N -0.069 120.406 120.400 0.126 0.000 2.512 174 K HA 0.620 4.940 4.320 -0.000 0.000 0.263 174 K C -1.043 175.505 176.600 -0.087 0.000 0.966 174 K CA -0.682 55.612 56.287 0.011 0.000 0.851 174 K CB 3.278 35.720 32.500 -0.098 0.000 1.395 174 K HN -0.142 nan 8.250 nan 0.000 0.440 175 I N 1.131 121.558 120.570 -0.239 0.000 2.722 175 I HA 0.464 4.634 4.170 -0.000 0.000 0.295 175 I C -1.873 174.044 176.117 -0.333 0.000 1.161 175 I CA -0.703 60.405 61.300 -0.320 0.000 1.032 175 I CB 1.378 39.150 38.000 -0.380 0.000 1.244 175 I HN 0.578 nan 8.210 nan 0.000 0.421 176 Y N 5.929 126.194 120.300 -0.059 0.000 2.499 176 Y HA 0.451 5.001 4.550 -0.000 0.000 0.347 176 Y C -1.199 174.685 175.900 -0.027 0.000 0.987 176 Y CA -0.572 57.474 58.100 -0.090 0.000 1.044 176 Y CB 1.862 40.221 38.460 -0.168 0.000 1.245 176 Y HN 0.425 nan 8.280 nan 0.000 0.461 177 Y N 2.400 122.697 120.300 -0.006 0.000 2.328 177 Y HA 0.672 5.222 4.550 -0.000 0.000 0.333 177 Y C -1.529 174.270 175.900 -0.168 0.000 0.958 177 Y CA -1.897 56.158 58.100 -0.076 0.000 1.167 177 Y CB 0.889 39.313 38.460 -0.061 0.000 1.151 177 Y HN 0.348 nan 8.280 nan 0.000 0.470 178 V N 6.695 126.340 119.914 -0.449 0.000 2.311 178 V HA 0.527 4.647 4.120 -0.000 0.000 0.275 178 V C 0.549 176.082 176.094 -0.935 0.000 1.022 178 V CA -0.453 61.394 62.300 -0.755 0.000 0.830 178 V CB 0.992 32.346 31.823 -0.782 0.000 1.012 178 V HN 0.995 nan 8.190 nan 0.000 0.452 179 G N 3.562 111.777 108.800 -0.975 0.000 2.325 179 G HA2 0.531 4.491 3.960 -0.000 0.000 0.298 179 G HA3 0.531 4.491 3.960 -0.000 0.000 0.298 179 G C -0.524 174.194 174.900 -0.304 0.000 1.134 179 G CA -0.288 44.435 45.100 -0.629 0.000 0.876 179 G HN 0.701 nan 8.290 nan 0.000 0.452 180 E N 1.149 121.263 120.200 -0.144 0.000 2.179 180 E HA 0.460 4.810 4.350 -0.000 0.000 0.275 180 E C -0.845 175.706 176.600 -0.082 0.000 0.945 180 E CA -0.727 55.710 56.400 0.062 0.000 0.792 180 E CB 1.390 31.270 29.700 0.299 0.000 1.125 180 E HN 0.334 nan 8.360 nan 0.000 0.397 181 Q N 3.366 123.049 119.800 -0.194 0.000 2.321 181 Q HA 0.219 4.559 4.340 -0.000 0.000 0.270 181 Q C -1.842 173.861 176.000 -0.494 0.000 1.032 181 Q CA -0.818 54.734 55.803 -0.417 0.000 0.784 181 Q CB 1.386 29.704 28.738 -0.701 0.000 1.264 181 Q HN 0.552 nan 8.270 nan 0.000 0.448 182 D N 3.261 123.425 120.400 -0.392 0.000 2.249 182 D HA 0.323 4.963 4.640 -0.000 0.000 0.246 182 D C -0.793 175.258 176.300 -0.415 0.000 1.114 182 D CA -0.138 53.660 54.000 -0.337 0.000 0.854 182 D CB 0.475 41.188 40.800 -0.146 0.000 1.132 182 D HN 0.219 nan 8.370 nan 0.000 0.461 183 F N 0.949 120.712 119.950 -0.310 0.000 2.507 183 F HA 0.379 4.906 4.527 0.000 0.000 0.327 183 F C -0.454 175.068 175.800 -0.463 0.000 1.068 183 F CA -1.063 56.804 58.000 -0.222 0.000 0.965 183 F CB 1.565 40.453 39.000 -0.186 0.000 1.192 183 F HN 0.192 nan 8.300 nan 0.000 0.476 184 Y N 1.594 122.062 120.300 0.280 0.000 2.749 184 Y HA 0.491 5.041 4.550 -0.000 0.000 0.343 184 Y C -0.679 175.330 175.900 0.182 0.000 1.015 184 Y CA -0.982 57.237 58.100 0.199 0.000 1.270 184 Y CB 1.059 39.609 38.460 0.150 0.000 1.097 184 Y HN 0.147 nan 8.280 nan 0.000 0.571 185 V N 4.606 124.669 119.914 0.248 0.000 2.383 185 V HA 0.346 4.466 4.120 -0.000 0.000 0.275 185 V C -2.134 174.181 176.094 0.368 0.000 1.036 185 V CA -2.329 60.110 62.300 0.230 0.000 0.889 185 V CB 1.156 32.978 31.823 -0.002 0.000 0.985 185 V HN 0.424 nan 8.190 nan 0.000 0.459 186 P HA 0.257 nan 4.420 nan 0.000 0.267 186 P C -0.391 177.084 177.300 0.291 0.000 1.200 186 P CA 0.030 63.312 63.100 0.304 0.000 0.772 186 P CB 0.582 32.492 31.700 0.351 0.000 0.855 187 R N 1.293 121.890 120.500 0.160 0.000 2.854 187 R HA 0.397 4.737 4.340 -0.000 0.000 0.271 187 R C -0.091 176.214 176.300 0.009 0.000 0.996 187 R CA -0.797 55.320 56.100 0.028 0.000 0.961 187 R CB 1.101 31.344 30.300 -0.095 0.000 1.182 187 R HN 0.493 nan 8.270 nan 0.000 0.479 188 D N -0.099 120.279 120.400 -0.036 0.000 2.506 188 D HA 0.021 4.661 4.640 -0.000 0.000 0.272 188 D C 0.463 176.741 176.300 -0.036 0.000 1.214 188 D CA -0.440 53.543 54.000 -0.028 0.000 1.067 188 D CB 0.502 41.279 40.800 -0.039 0.000 1.117 188 D HN 0.326 nan 8.370 nan 0.000 0.578 189 E N -0.816 119.368 120.200 -0.027 0.000 2.333 189 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 189 E C 0.666 177.243 176.600 -0.038 0.000 1.007 189 E CA 0.612 56.996 56.400 -0.027 0.000 0.845 189 E CB -0.156 29.533 29.700 -0.018 0.000 0.766 189 E HN 0.383 nan 8.360 nan 0.000 0.507 190 N N -0.298 118.372 118.700 -0.049 0.000 2.336 190 N HA 0.006 4.746 4.740 -0.000 0.000 0.189 190 N C 1.015 176.475 175.510 -0.083 0.000 1.113 190 N CA 0.820 53.836 53.050 -0.056 0.000 0.858 190 N CB 1.002 39.459 38.487 -0.051 0.000 0.970 190 N HN 0.244 nan 8.380 nan 0.000 0.471 191 G N 0.937 109.675 108.800 -0.103 0.000 2.143 191 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.249 191 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.249 191 G C 0.148 174.883 174.900 -0.274 0.000 0.981 191 G CA 0.462 45.464 45.100 -0.162 0.000 0.665 191 G HN 0.410 nan 8.290 nan 0.000 0.528 192 K N 0.344 120.615 120.400 -0.216 0.000 2.156 192 K HA 0.627 4.946 4.320 -0.000 0.000 0.271 192 K C 0.296 176.763 176.600 -0.222 0.000 0.995 192 K CA -0.914 55.232 56.287 -0.234 0.000 0.890 192 K CB 0.276 32.714 32.500 -0.103 0.000 1.073 192 K HN 0.174 nan 8.250 nan 0.000 0.454 193 Y N 2.627 122.936 120.300 0.015 0.000 2.610 193 Y HA 0.044 4.594 4.550 -0.000 0.000 0.332 193 Y C 0.629 176.515 175.900 -0.023 0.000 1.201 193 Y CA 0.176 58.291 58.100 0.025 0.000 1.465 193 Y CB 0.635 39.126 38.460 0.051 0.000 1.283 193 Y HN 0.346 nan 8.280 nan 0.000 0.563 194 K N 3.529 124.003 120.400 0.123 0.000 2.118 194 K HA 0.403 4.723 4.320 -0.000 0.000 0.264 194 K C -0.686 175.808 176.600 -0.176 0.000 1.000 194 K CA -0.900 55.324 56.287 -0.106 0.000 0.929 194 K CB 1.001 33.350 32.500 -0.250 0.000 1.021 194 K HN 0.504 nan 8.250 nan 0.000 0.463 195 K N 1.640 121.852 120.400 -0.313 0.000 2.259 195 K HA 0.402 4.722 4.320 -0.000 0.000 0.249 195 K C -1.265 175.112 176.600 -0.372 0.000 0.942 195 K CA -0.776 55.401 56.287 -0.183 0.000 0.816 195 K CB 1.305 33.760 32.500 -0.074 0.000 1.155 195 K HN 0.385 nan 8.250 nan 0.000 0.428 196 Y N 0.270 120.677 120.300 0.179 0.000 2.477 196 Y HA 0.138 4.688 4.550 -0.000 0.000 0.347 196 Y C 1.086 177.114 175.900 0.214 0.000 0.981 196 Y CA -0.789 57.410 58.100 0.166 0.000 1.033 196 Y CB 1.909 40.449 38.460 0.133 0.000 1.245 196 Y HN 0.655 nan 8.280 nan 0.000 0.455 197 E N 1.865 122.211 120.200 0.243 0.000 2.023 197 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 197 E C 0.190 176.864 176.600 0.122 0.000 1.003 197 E CA 1.403 57.901 56.400 0.164 0.000 0.809 197 E CB 0.093 29.852 29.700 0.099 0.000 0.755 197 E HN 0.574 nan 8.360 nan 0.000 0.449 198 A N 0.239 123.053 122.820 -0.010 0.000 2.354 198 A HA 0.336 4.656 4.320 -0.000 0.000 0.321 198 A C -2.023 175.285 177.584 -0.461 0.000 1.125 198 A CA -1.454 50.480 52.037 -0.171 0.000 0.799 198 A CB 0.829 19.797 19.000 -0.052 0.000 1.293 198 A HN -0.127 nan 8.150 nan 0.000 0.452 199 P HA -0.148 nan 4.420 nan 0.000 0.216 199 P C 1.498 178.820 177.300 0.037 0.000 1.150 199 P CA 2.096 64.984 63.100 -0.353 0.000 0.837 199 P CB -0.008 31.628 31.700 -0.106 0.000 0.786 200 G N 0.391 109.219 108.800 0.046 0.000 2.432 200 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 200 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 200 G C 1.115 175.988 174.900 -0.045 0.000 1.135 200 G CA 0.623 45.753 45.100 0.050 0.000 0.767 200 G HN 0.167 nan 8.290 nan 0.000 0.550 201 D N 0.967 121.325 120.400 -0.070 0.000 2.218 201 D HA -0.008 4.632 4.640 -0.000 0.000 0.204 201 D C 2.527 178.649 176.300 -0.297 0.000 0.976 201 D CA 1.101 55.065 54.000 -0.061 0.000 0.853 201 D CB -0.167 40.687 40.800 0.089 0.000 0.939 201 D HN 0.368 nan 8.370 nan 0.000 0.481 202 A N -0.676 121.825 122.820 -0.532 0.000 2.238 202 A HA -0.010 4.310 4.320 -0.000 0.000 0.210 202 A C 1.805 179.156 177.584 -0.388 0.000 1.179 202 A CA -0.075 51.387 52.037 -0.958 0.000 0.827 202 A CB -0.533 17.928 19.000 -0.898 0.000 0.856 202 A HN 0.233 nan 8.150 nan 0.000 0.488 203 Y N 1.064 121.127 120.300 -0.395 0.000 2.053 203 Y HA -0.326 4.224 4.550 0.000 0.000 0.277 203 Y C 2.349 177.989 175.900 -0.434 0.000 1.159 203 Y CA 2.617 60.345 58.100 -0.620 0.000 1.125 203 Y CB -0.188 37.755 38.460 -0.862 0.000 0.969 203 Y HN 0.498 nan 8.280 nan 0.000 0.492 204 E N -0.305 119.748 120.200 -0.245 0.000 2.058 204 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 204 E C 1.732 178.204 176.600 -0.214 0.000 0.997 204 E CA 1.723 57.988 56.400 -0.224 0.000 0.801 204 E CB -0.230 29.440 29.700 -0.050 0.000 0.746 204 E HN 0.530 nan 8.360 nan 0.000 0.450 205 D N -0.267 120.050 120.400 -0.137 0.000 2.144 205 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 205 D C 1.919 178.186 176.300 -0.055 0.000 0.984 205 D CA 1.537 55.514 54.000 -0.039 0.000 0.834 205 D CB -0.442 40.412 40.800 0.090 0.000 0.955 205 D HN 0.204 nan 8.370 nan 0.000 0.465 206 T N 0.304 114.777 114.554 -0.135 0.000 2.777 206 T HA -0.069 4.280 4.350 -0.000 0.000 0.266 206 T C 2.241 176.858 174.700 -0.139 0.000 1.040 206 T CA 0.568 62.634 62.100 -0.057 0.000 1.141 206 T CB -0.262 68.620 68.868 0.025 0.000 0.868 206 T HN -0.031 nan 8.240 nan 0.000 0.444 207 V N 1.740 121.435 119.914 -0.365 0.000 2.392 207 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 207 V C 2.478 178.457 176.094 -0.192 0.000 1.059 207 V CA 1.667 63.752 62.300 -0.358 0.000 1.051 207 V CB -0.539 30.951 31.823 -0.556 0.000 0.658 207 V HN 0.463 nan 8.190 nan 0.000 0.455 208 K N -0.021 120.297 120.400 -0.138 0.000 2.057 208 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 208 K C 1.984 178.576 176.600 -0.013 0.000 1.049 208 K CA 1.640 57.889 56.287 -0.062 0.000 0.931 208 K CB -0.109 32.371 32.500 -0.032 0.000 0.714 208 K HN 0.357 nan 8.250 nan 0.000 0.440 209 V N 1.375 121.306 119.914 0.029 0.000 2.453 209 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 209 V C 2.327 178.482 176.094 0.103 0.000 1.048 209 V CA 1.726 64.101 62.300 0.125 0.000 1.049 209 V CB -0.396 31.566 31.823 0.231 0.000 0.672 209 V HN 0.367 nan 8.190 nan 0.000 0.457 210 M N -0.395 119.153 119.600 -0.087 0.000 2.149 210 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 210 M C 2.339 178.507 176.300 -0.220 0.000 1.064 210 M CA 1.868 56.910 55.300 -0.430 0.000 1.102 210 M CB -0.490 31.843 32.600 -0.444 0.000 1.369 210 M HN 0.182 nan 8.290 nan 0.000 0.408 211 R N -0.224 120.210 120.500 -0.111 0.000 2.237 211 R HA -0.081 4.259 4.340 -0.000 0.000 0.219 211 R C 2.119 178.413 176.300 -0.011 0.000 1.080 211 R CA 1.626 57.690 56.100 -0.061 0.000 0.995 211 R CB -0.653 29.617 30.300 -0.051 0.000 0.875 211 R HN 0.535 nan 8.270 nan 0.000 0.462 212 T N -1.670 112.901 114.554 0.028 0.000 3.085 212 T HA 0.066 4.416 4.350 -0.000 0.000 0.263 212 T C 1.102 175.854 174.700 0.086 0.000 1.127 212 T CA 0.156 62.293 62.100 0.062 0.000 1.103 212 T CB -0.136 68.788 68.868 0.092 0.000 0.921 212 T HN 0.273 nan 8.240 nan 0.000 0.510 213 L N 0.406 121.686 121.223 0.095 0.000 4.179 213 L HA -0.143 4.197 4.340 -0.000 0.000 0.418 213 L C -0.525 176.477 176.870 0.221 0.000 1.168 213 L CA 0.633 55.556 54.840 0.138 0.000 0.972 213 L CB -2.748 39.356 42.059 0.076 0.000 2.005 213 L HN 0.399 nan 8.230 nan 0.000 0.935 214 T N 0.575 115.293 114.554 0.273 0.000 2.934 214 T HA 0.409 4.759 4.350 -0.000 0.000 0.328 214 T C -2.128 172.656 174.700 0.139 0.000 1.068 214 T CA -0.995 61.211 62.100 0.175 0.000 1.018 214 T CB 1.845 70.777 68.868 0.107 0.000 1.009 214 T HN -0.003 nan 8.240 nan 0.000 0.471 215 P HA 0.122 nan 4.420 nan 0.000 0.271 215 P C 1.032 178.217 177.300 -0.192 0.000 1.218 215 P CA -0.222 62.577 63.100 -0.501 0.000 0.780 215 P CB 0.884 32.220 31.700 -0.607 0.000 0.901 216 T N -1.201 113.282 114.554 -0.118 0.000 3.014 216 T HA 0.021 4.371 4.350 -0.000 0.000 0.263 216 T C 0.273 174.843 174.700 -0.217 0.000 1.078 216 T CA 0.841 62.934 62.100 -0.012 0.000 1.135 216 T CB -0.498 68.505 68.868 0.225 0.000 0.895 216 T HN 0.516 nan 8.240 nan 0.000 0.480 217 H N -0.793 118.194 119.070 -0.139 0.000 2.930 217 H HA 0.720 5.276 4.556 -0.000 0.000 0.371 217 H C -1.494 173.744 175.328 -0.150 0.000 1.169 217 H CA -0.866 55.115 56.048 -0.111 0.000 1.157 217 H CB 2.313 32.043 29.762 -0.053 0.000 1.789 217 H HN 0.020 nan 8.280 nan 0.000 0.547 218 V N 3.189 123.061 119.914 -0.069 0.000 2.488 218 V HA 0.489 4.609 4.120 -0.000 0.000 0.293 218 V C -0.620 175.324 176.094 -0.250 0.000 1.027 218 V CA -0.747 61.446 62.300 -0.179 0.000 0.862 218 V CB 1.371 33.072 31.823 -0.202 0.000 1.008 218 V HN 0.685 nan 8.190 nan 0.000 0.428 219 V N 1.205 120.979 119.914 -0.233 0.000 3.102 219 V HA 0.788 4.908 4.120 -0.000 0.000 0.312 219 V C -1.181 174.799 176.094 -0.189 0.000 1.135 219 V CA -0.866 61.272 62.300 -0.270 0.000 1.022 219 V CB 2.484 34.267 31.823 -0.067 0.000 1.056 219 V HN 0.410 nan 8.190 nan 0.000 0.436 220 F N 1.355 121.221 119.950 -0.139 0.000 2.421 220 F HA 0.564 5.091 4.527 -0.000 0.000 0.337 220 F C 1.240 176.929 175.800 -0.186 0.000 1.105 220 F CA -0.756 57.128 58.000 -0.193 0.000 1.049 220 F CB 0.581 39.469 39.000 -0.186 0.000 1.139 220 F HN 0.936 nan 8.300 nan 0.000 0.479 221 N N 1.545 120.227 118.700 -0.030 0.000 2.721 221 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 221 N C 1.029 176.522 175.510 -0.030 0.000 1.072 221 N CA 0.634 53.630 53.050 -0.090 0.000 0.710 221 N CB -0.689 37.728 38.487 -0.117 0.000 0.993 221 N HN 1.175 nan 8.380 nan 0.000 0.547 222 G N -2.000 106.801 108.800 0.003 0.000 2.179 222 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.260 222 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.260 222 G C 0.003 174.958 174.900 0.093 0.000 0.977 222 G CA 0.780 45.929 45.100 0.083 0.000 0.641 222 G HN 1.406 nan 8.290 nan 0.000 0.533 223 A N -1.539 121.300 122.820 0.032 0.000 2.599 223 A HA 0.738 5.058 4.320 -0.000 0.000 0.294 223 A C -0.186 177.377 177.584 -0.035 0.000 1.055 223 A CA 0.100 52.134 52.037 -0.005 0.000 0.683 223 A CB 0.948 19.926 19.000 -0.036 0.000 1.278 223 A HN 1.461 nan 8.150 nan 0.000 0.412 224 V N 1.518 121.410 119.914 -0.037 0.000 2.694 224 V HA 0.372 4.492 4.120 -0.000 0.000 0.306 224 V C 1.749 177.803 176.094 -0.066 0.000 1.054 224 V CA 2.122 64.385 62.300 -0.062 0.000 1.161 224 V CB 0.540 32.350 31.823 -0.023 0.000 0.916 224 V HN 2.507 nan 8.190 nan 0.000 0.490 225 G N 3.940 112.683 108.800 -0.096 0.000 2.175 225 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.265 225 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.265 225 G C 1.034 175.884 174.900 -0.082 0.000 0.979 225 G CA 0.636 45.678 45.100 -0.096 0.000 0.663 225 G HN 1.441 nan 8.290 nan 0.000 0.533 226 A N -0.636 122.146 122.820 -0.064 0.000 1.978 226 A HA 0.277 4.596 4.320 -0.000 0.000 0.220 226 A C 1.763 179.299 177.584 -0.080 0.000 1.170 226 A CA 1.571 53.575 52.037 -0.055 0.000 0.636 226 A CB -0.103 18.873 19.000 -0.040 0.000 0.810 226 A HN 0.936 nan 8.150 nan 0.000 0.448 227 L N 1.111 122.274 121.223 -0.099 0.000 3.047 227 L HA 0.242 4.582 4.340 -0.000 0.000 0.242 227 L C 0.157 176.917 176.870 -0.183 0.000 1.315 227 L CA -0.103 54.639 54.840 -0.164 0.000 1.042 227 L CB -0.061 41.877 42.059 -0.202 0.000 1.420 227 L HN 0.439 nan 8.230 nan 0.000 0.517 228 T N -4.218 110.246 114.554 -0.150 0.000 2.865 228 T HA 0.811 5.161 4.350 -0.000 0.000 0.294 228 T C 0.511 175.201 174.700 -0.017 0.000 1.119 228 T CA 0.016 62.029 62.100 -0.144 0.000 1.007 228 T CB 2.560 71.257 68.868 -0.285 0.000 1.225 228 T HN 0.357 nan 8.240 nan 0.000 0.515 229 G N 1.399 110.246 108.800 0.079 0.000 2.556 229 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.283 229 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.283 229 G C 0.396 175.325 174.900 0.048 0.000 1.177 229 G CA 0.633 45.775 45.100 0.069 0.000 0.978 229 G HN 0.830 nan 8.290 nan 0.000 0.554 230 D N 0.986 121.408 120.400 0.037 0.000 2.350 230 D HA 0.009 4.649 4.640 -0.000 0.000 0.216 230 D C 1.993 178.315 176.300 0.036 0.000 0.968 230 D CA 1.189 55.212 54.000 0.038 0.000 0.894 230 D CB 0.004 40.826 40.800 0.036 0.000 0.909 230 D HN 0.525 nan 8.370 nan 0.000 0.520 231 K N 0.176 120.584 120.400 0.013 0.000 2.440 231 K HA 0.320 4.640 4.320 -0.000 0.000 0.206 231 K C 0.336 176.882 176.600 -0.091 0.000 1.025 231 K CA -0.320 55.962 56.287 -0.008 0.000 1.135 231 K CB 1.293 33.785 32.500 -0.013 0.000 0.856 231 K HN -0.061 nan 8.250 nan 0.000 0.502 232 A N 1.233 124.010 122.820 -0.071 0.000 2.466 232 A HA 0.223 4.543 4.320 -0.000 0.000 0.238 232 A C 0.284 177.699 177.584 -0.282 0.000 1.074 232 A CA -0.074 51.880 52.037 -0.139 0.000 0.774 232 A CB 0.146 19.151 19.000 0.008 0.000 1.015 232 A HN 0.215 nan 8.150 nan 0.000 0.498 233 M N 0.992 120.219 119.600 -0.623 0.000 2.228 233 M HA 0.379 4.859 4.480 -0.000 0.000 0.326 233 M C 0.647 176.685 176.300 -0.438 0.000 1.122 233 M CA 0.250 54.983 55.300 -0.945 0.000 1.161 233 M CB 1.091 32.418 32.600 -2.122 0.000 1.437 233 M HN 0.883 nan 8.290 nan 0.000 0.465 234 T N -0.890 113.641 114.554 -0.039 0.000 2.906 234 T HA 0.945 5.295 4.350 -0.000 0.000 0.295 234 T C -0.919 173.903 174.700 0.203 0.000 1.075 234 T CA -0.851 61.321 62.100 0.120 0.000 1.005 234 T CB 2.088 71.028 68.868 0.120 0.000 1.136 234 T HN 0.900 nan 8.240 nan 0.000 0.498 235 A N 0.456 123.284 122.820 0.013 0.000 2.536 235 A HA 0.991 5.311 4.320 -0.000 0.000 0.293 235 A C -1.265 176.236 177.584 -0.139 0.000 1.119 235 A CA -0.670 51.299 52.037 -0.113 0.000 0.654 235 A CB 0.804 19.510 19.000 -0.490 0.000 1.291 235 A HN 1.867 nan 8.150 nan 0.000 0.439 236 A N -0.542 122.220 122.820 -0.097 0.000 2.469 236 A HA 0.711 5.031 4.320 -0.000 0.000 0.299 236 A C -0.514 177.079 177.584 0.014 0.000 1.098 236 A CA -0.497 51.525 52.037 -0.026 0.000 0.737 236 A CB 1.014 20.023 19.000 0.015 0.000 1.312 236 A HN 1.662 nan 8.150 nan 0.000 0.414 237 V N 1.398 121.344 119.914 0.054 0.000 2.617 237 V HA 0.372 4.492 4.120 -0.000 0.000 0.304 237 V C 1.616 177.744 176.094 0.055 0.000 1.040 237 V CA 2.262 64.612 62.300 0.084 0.000 1.149 237 V CB 0.312 32.179 31.823 0.073 0.000 0.914 237 V HN 2.166 nan 8.190 nan 0.000 0.487 238 G N 3.628 112.456 108.800 0.047 0.000 2.217 238 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 238 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 238 G C 0.214 175.129 174.900 0.025 0.000 0.990 238 G CA 0.286 45.397 45.100 0.018 0.000 0.627 238 G HN 0.734 nan 8.290 nan 0.000 0.522 239 E N 1.048 121.282 120.200 0.057 0.000 2.354 239 E HA 0.501 4.851 4.350 -0.000 0.000 0.269 239 E C 0.132 176.761 176.600 0.048 0.000 1.036 239 E CA -0.384 56.052 56.400 0.059 0.000 0.876 239 E CB 0.344 30.085 29.700 0.068 0.000 1.009 239 E HN 0.307 nan 8.360 nan 0.000 0.416 240 K N 2.732 123.122 120.400 -0.016 0.000 2.234 240 K HA 0.358 4.678 4.320 -0.000 0.000 0.277 240 K C -1.212 175.260 176.600 -0.213 0.000 1.038 240 K CA -0.632 55.545 56.287 -0.184 0.000 0.888 240 K CB 1.674 34.091 32.500 -0.140 0.000 1.091 240 K HN 0.203 nan 8.250 nan 0.000 0.467 241 V N 4.209 123.952 119.914 -0.285 0.000 2.656 241 V HA 0.334 4.454 4.120 -0.000 0.000 0.307 241 V C -0.914 175.023 176.094 -0.262 0.000 1.051 241 V CA -1.064 61.160 62.300 -0.127 0.000 0.893 241 V CB 1.747 33.685 31.823 0.193 0.000 0.999 241 V HN 0.561 nan 8.190 nan 0.000 0.426 242 L N 6.012 127.092 121.223 -0.240 0.000 2.282 242 L HA 0.646 4.986 4.340 -0.000 0.000 0.288 242 L C -0.609 176.244 176.870 -0.028 0.000 1.033 242 L CA 0.196 54.937 54.840 -0.166 0.000 0.807 242 L CB 1.067 42.860 42.059 -0.442 0.000 1.209 242 L HN 0.558 nan 8.230 nan 0.000 0.423 243 I N 6.114 126.747 120.570 0.105 0.000 2.354 243 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 243 I C -0.635 175.612 176.117 0.216 0.000 1.007 243 I CA -0.746 60.648 61.300 0.156 0.000 1.167 243 I CB 1.564 39.652 38.000 0.147 0.000 1.320 243 I HN 0.241 nan 8.210 nan 0.000 0.458 244 V N 5.877 125.907 119.914 0.194 0.000 2.465 244 V HA 0.280 4.400 4.120 -0.000 0.000 0.279 244 V C -0.441 175.866 176.094 0.354 0.000 1.045 244 V CA -0.398 62.049 62.300 0.245 0.000 0.938 244 V CB 1.284 33.194 31.823 0.145 0.000 0.986 244 V HN 0.648 nan 8.190 nan 0.000 0.467 245 H N 2.677 121.899 119.070 0.253 0.000 2.667 245 H HA 0.685 5.241 4.556 0.000 0.000 0.353 245 H C -0.323 175.117 175.328 0.187 0.000 1.072 245 H CA -0.207 55.965 56.048 0.208 0.000 1.214 245 H CB 1.669 31.577 29.762 0.243 0.000 1.600 245 H HN 0.794 nan 8.280 nan 0.000 0.527 246 S N 4.481 120.382 115.700 0.334 0.000 2.599 246 S HA 0.466 4.936 4.470 -0.000 0.000 0.287 246 S C -1.229 173.480 174.600 0.181 0.000 1.105 246 S CA -0.951 57.399 58.200 0.250 0.000 0.899 246 S CB 2.492 65.825 63.200 0.222 0.000 1.100 246 S HN 0.612 nan 8.310 nan 0.000 0.482 247 Q N 0.494 120.354 119.800 0.100 0.000 2.406 247 Q HA 0.472 4.812 4.340 -0.000 0.000 0.244 247 Q C 0.012 176.015 176.000 0.004 0.000 0.884 247 Q CA -0.281 55.547 55.803 0.042 0.000 0.813 247 Q CB 1.564 30.327 28.738 0.041 0.000 1.368 247 Q HN 0.988 nan 8.270 nan 0.000 0.439 248 A N 3.008 125.810 122.820 -0.029 0.000 2.167 248 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 248 A C 1.169 178.709 177.584 -0.073 0.000 1.151 248 A CA 1.564 53.566 52.037 -0.058 0.000 0.735 248 A CB 0.124 19.066 19.000 -0.097 0.000 0.802 248 A HN 0.616 nan 8.150 nan 0.000 0.467 249 N N -1.891 116.785 118.700 -0.040 0.000 2.166 249 N HA 0.143 4.883 4.740 -0.000 0.000 0.222 249 N C 0.106 175.624 175.510 0.014 0.000 1.282 249 N CA -0.019 53.019 53.050 -0.020 0.000 0.890 249 N CB 0.549 39.035 38.487 -0.002 0.000 1.114 249 N HN 0.330 nan 8.380 nan 0.000 0.494 250 R N 0.147 120.653 120.500 0.009 0.000 2.668 250 R HA 0.275 4.615 4.340 -0.000 0.000 0.272 250 R C -1.472 174.812 176.300 -0.026 0.000 1.019 250 R CA -0.635 55.476 56.100 0.018 0.000 0.894 250 R CB 0.951 31.279 30.300 0.046 0.000 1.228 250 R HN 0.013 nan 8.270 nan 0.000 0.460 251 D N 1.014 121.395 120.400 -0.032 0.000 2.400 251 D HA 0.128 4.768 4.640 -0.000 0.000 0.238 251 D C -0.156 176.048 176.300 -0.159 0.000 1.157 251 D CA 0.765 54.670 54.000 -0.157 0.000 0.889 251 D CB 1.409 42.205 40.800 -0.006 0.000 1.199 251 D HN 0.430 nan 8.370 nan 0.000 0.436 252 T N -0.639 113.716 114.554 -0.332 0.000 2.843 252 T HA 0.589 4.939 4.350 -0.000 0.000 0.302 252 T C -1.550 172.979 174.700 -0.284 0.000 1.232 252 T CA -0.989 60.983 62.100 -0.212 0.000 1.009 252 T CB 1.034 69.823 68.868 -0.132 0.000 1.254 252 T HN 0.522 nan 8.240 nan 0.000 0.504 253 R N 1.902 122.295 120.500 -0.179 0.000 2.734 253 R HA 0.401 4.741 4.340 -0.000 0.000 0.268 253 R C -3.234 172.845 176.300 -0.368 0.000 1.785 253 R CA -1.777 54.236 56.100 -0.146 0.000 1.461 253 R CB 0.757 31.105 30.300 0.080 0.000 1.308 253 R HN 0.312 nan 8.270 nan 0.000 0.586 254 P HA 0.013 nan 4.420 nan 0.000 0.268 254 P C -1.065 175.469 177.300 -1.276 0.000 1.205 254 P CA 0.180 62.656 63.100 -1.041 0.000 0.771 254 P CB 0.447 31.466 31.700 -1.135 0.000 0.858 255 H N 2.102 120.588 119.070 -0.973 0.000 2.856 255 H HA 0.536 5.092 4.556 -0.000 0.000 0.355 255 H C -1.743 173.388 175.328 -0.328 0.000 1.079 255 H CA -0.902 54.764 56.048 -0.637 0.000 1.240 255 H CB 0.842 30.504 29.762 -0.168 0.000 1.701 255 H HN 0.160 nan 8.280 nan 0.000 0.527 256 L N 5.161 125.995 121.223 -0.649 0.000 2.272 256 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 256 L C 0.279 176.920 176.870 -0.382 0.000 1.045 256 L CA -0.053 54.680 54.840 -0.179 0.000 0.842 256 L CB 0.436 42.464 42.059 -0.052 0.000 1.224 256 L HN 0.865 nan 8.230 nan 0.000 0.430 257 G N 2.995 111.804 108.800 0.016 0.000 2.334 257 G HA2 0.421 4.381 3.960 -0.000 0.000 0.261 257 G HA3 0.421 4.381 3.960 -0.000 0.000 0.261 257 G C 0.895 175.862 174.900 0.112 0.000 1.257 257 G CA 0.353 45.560 45.100 0.179 0.000 0.935 257 G HN 1.493 nan 8.290 nan 0.000 0.480 258 G N 0.999 109.817 108.800 0.030 0.000 2.194 258 G HA2 0.101 4.061 3.960 -0.000 0.000 0.236 258 G HA3 0.101 4.061 3.960 -0.000 0.000 0.236 258 G C 0.717 175.667 174.900 0.083 0.000 0.987 258 G CA 0.506 45.582 45.100 -0.040 0.000 0.635 258 G HN 1.695 nan 8.290 nan 0.000 0.520 259 G N -1.484 107.279 108.800 -0.062 0.000 3.243 259 G HA2 0.782 4.742 3.960 -0.000 0.000 0.248 259 G HA3 0.782 4.742 3.960 -0.000 0.000 0.248 259 G C -0.886 173.467 174.900 -0.911 0.000 1.267 259 G CA -0.129 44.757 45.100 -0.355 0.000 0.906 259 G HN 0.619 nan 8.290 nan 0.000 0.592 260 H N -2.578 115.986 119.070 -0.844 0.000 2.933 260 H HA 0.561 5.117 4.556 0.000 0.000 0.310 260 H C -0.126 174.943 175.328 -0.433 0.000 1.351 260 H CA -0.137 55.694 56.048 -0.363 0.000 1.137 260 H CB 1.741 31.435 29.762 -0.113 0.000 1.853 260 H HN 0.798 nan 8.280 nan 0.000 0.539 261 G N 0.209 108.991 108.800 -0.030 0.000 2.655 261 G HA2 0.153 4.113 3.960 -0.000 0.000 0.334 261 G HA3 0.153 4.113 3.960 -0.000 0.000 0.334 261 G C -0.242 174.538 174.900 -0.199 0.000 1.099 261 G CA -0.373 44.495 45.100 -0.386 0.000 1.075 261 G HN 0.561 nan 8.290 nan 0.000 0.463 262 D N 1.105 121.488 120.400 -0.028 0.000 2.123 262 D HA -0.066 4.574 4.640 -0.000 0.000 0.196 262 D C -0.141 175.747 176.300 -0.687 0.000 0.992 262 D CA 1.605 55.459 54.000 -0.244 0.000 0.833 262 D CB 0.103 40.843 40.800 -0.101 0.000 0.954 262 D HN 0.516 nan 8.370 nan 0.000 0.455 263 Y N -1.074 119.110 120.300 -0.193 0.000 2.386 263 Y HA 0.447 4.997 4.550 -0.000 0.000 0.334 263 Y C -0.599 174.957 175.900 -0.573 0.000 1.002 263 Y CA -0.904 56.923 58.100 -0.453 0.000 1.068 263 Y CB 2.287 40.376 38.460 -0.619 0.000 1.203 263 Y HN -0.427 nan 8.280 nan 0.000 0.443 264 V N 2.764 122.366 119.914 -0.520 0.000 2.482 264 V HA 0.228 4.348 4.120 -0.000 0.000 0.295 264 V C -1.010 174.864 176.094 -0.367 0.000 1.026 264 V CA -1.091 60.918 62.300 -0.484 0.000 0.856 264 V CB 1.580 33.032 31.823 -0.619 0.000 1.001 264 V HN 0.774 nan 8.190 nan 0.000 0.424 265 W N 4.082 125.385 121.300 0.005 0.000 2.072 265 W HA 0.343 5.003 4.660 0.000 0.000 0.413 265 W C 1.113 177.632 176.519 0.000 0.000 0.865 265 W CA -0.263 57.109 57.345 0.046 0.000 1.579 265 W CB 0.739 30.276 29.460 0.129 0.000 1.720 265 W HN 0.832 nan 8.180 nan 0.000 0.301 266 A N 1.815 124.711 122.820 0.127 0.000 1.972 266 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 266 A C 2.111 179.777 177.584 0.138 0.000 1.169 266 A CA 2.336 54.464 52.037 0.152 0.000 0.635 266 A CB -0.606 18.499 19.000 0.174 0.000 0.810 266 A HN 0.475 nan 8.150 nan 0.000 0.446 267 T N -4.452 110.169 114.554 0.111 0.000 3.113 267 T HA 0.357 4.707 4.350 -0.000 0.000 0.256 267 T C 1.484 176.158 174.700 -0.044 0.000 1.131 267 T CA 1.136 63.265 62.100 0.048 0.000 1.074 267 T CB -0.142 68.752 68.868 0.043 0.000 0.944 267 T HN 1.708 nan 8.240 nan 0.000 0.516 268 G N 1.420 110.210 108.800 -0.017 0.000 2.184 268 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.264 268 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.264 268 G C -0.050 174.527 174.900 -0.537 0.000 0.975 268 G CA 0.144 45.117 45.100 -0.212 0.000 0.642 268 G HN 0.612 nan 8.290 nan 0.000 0.536 269 K N 0.218 120.419 120.400 -0.332 0.000 2.263 269 K HA 0.542 4.862 4.320 -0.000 0.000 0.272 269 K C 0.799 177.300 176.600 -0.166 0.000 1.033 269 K CA -1.120 54.938 56.287 -0.382 0.000 0.884 269 K CB 0.631 33.025 32.500 -0.177 0.000 1.107 269 K HN 0.173 nan 8.250 nan 0.000 0.460 270 F N 0.689 120.556 119.950 -0.137 0.000 2.451 270 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 270 F C 1.412 177.250 175.800 0.064 0.000 1.101 270 F CA 0.356 58.246 58.000 -0.184 0.000 1.436 270 F CB 0.120 38.940 39.000 -0.300 0.000 1.074 270 F HN 0.431 nan 8.300 nan 0.000 0.553 271 N N -0.418 118.409 118.700 0.212 0.000 2.461 271 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 271 N C -0.004 175.609 175.510 0.172 0.000 1.134 271 N CA 0.520 53.675 53.050 0.175 0.000 0.878 271 N CB -0.024 38.535 38.487 0.120 0.000 0.972 271 N HN -0.015 nan 8.380 nan 0.000 0.456 272 T N 2.928 117.609 114.554 0.212 0.000 2.743 272 T HA 0.309 4.659 4.350 -0.000 0.000 0.292 272 T C -2.512 172.342 174.700 0.257 0.000 0.972 272 T CA -1.364 60.848 62.100 0.186 0.000 0.967 272 T CB 1.838 70.796 68.868 0.149 0.000 0.926 272 T HN -0.059 nan 8.240 nan 0.000 0.459 273 P HA 0.062 nan 4.420 nan 0.000 0.263 273 P C -2.293 175.015 177.300 0.013 0.000 1.175 273 P CA -0.849 62.322 63.100 0.119 0.000 0.761 273 P CB -0.205 31.532 31.700 0.062 0.000 0.794 274 P HA 0.132 nan 4.420 nan 0.000 0.277 274 P C -0.584 176.560 177.300 -0.259 0.000 1.240 274 P CA -0.070 62.729 63.100 -0.501 0.000 0.798 274 P CB 0.845 31.802 31.700 -1.237 0.000 0.979 275 D N 0.127 120.391 120.400 -0.226 0.000 2.344 275 D HA 0.282 4.922 4.640 -0.000 0.000 0.244 275 D C 0.187 176.361 176.300 -0.210 0.000 1.134 275 D CA 0.075 53.986 54.000 -0.147 0.000 0.930 275 D CB 1.069 41.817 40.800 -0.086 0.000 1.175 275 D HN 0.201 nan 8.370 nan 0.000 0.437 276 V N -2.549 117.256 119.914 -0.181 0.000 3.001 276 V HA 0.429 4.549 4.120 -0.000 0.000 0.314 276 V C -0.432 175.539 176.094 -0.206 0.000 1.099 276 V CA -0.989 61.150 62.300 -0.269 0.000 0.989 276 V CB 2.031 33.684 31.823 -0.284 0.000 1.040 276 V HN 0.503 nan 8.190 nan 0.000 0.434 277 D N 0.172 120.423 120.400 -0.248 0.000 2.772 277 D HA -0.141 4.499 4.640 -0.000 0.000 0.233 277 D C 0.237 176.508 176.300 -0.048 0.000 1.143 277 D CA 1.046 54.939 54.000 -0.178 0.000 0.700 277 D CB -0.663 40.028 40.800 -0.182 0.000 1.076 277 D HN 0.794 nan 8.370 nan 0.000 0.430 278 Q N 0.098 119.898 119.800 -0.001 0.000 2.352 278 Q HA 0.106 4.446 4.340 -0.000 0.000 0.260 278 Q C 1.772 177.982 176.000 0.349 0.000 0.976 278 Q CA 0.317 56.214 55.803 0.157 0.000 0.881 278 Q CB 0.917 29.747 28.738 0.153 0.000 1.235 278 Q HN 0.611 nan 8.270 nan 0.000 0.419 279 E N 0.777 121.178 120.200 0.336 0.000 2.099 279 E HA 0.053 4.403 4.350 -0.000 0.000 0.191 279 E C -0.308 176.519 176.600 0.378 0.000 0.962 279 E CA 0.483 57.090 56.400 0.344 0.000 0.826 279 E CB 0.414 30.253 29.700 0.232 0.000 0.788 279 E HN 0.357 nan 8.360 nan 0.000 0.461 280 T N 1.295 116.013 114.554 0.274 0.000 3.011 280 T HA 0.370 4.720 4.350 -0.000 0.000 0.303 280 T C -1.445 173.376 174.700 0.201 0.000 0.997 280 T CA -0.870 61.268 62.100 0.062 0.000 1.007 280 T CB 0.726 69.535 68.868 -0.098 0.000 1.017 280 T HN 0.346 nan 8.240 nan 0.000 0.443 281 W N 2.409 123.751 121.300 0.070 0.000 2.481 281 W HA 0.871 5.531 4.660 -0.000 0.000 0.369 281 W C -1.106 175.502 176.519 0.149 0.000 1.235 281 W CA -1.428 55.971 57.345 0.090 0.000 1.344 281 W CB 0.578 30.077 29.460 0.066 0.000 1.360 281 W HN 0.495 nan 8.180 nan 0.000 0.658 282 F N 1.909 121.981 119.950 0.204 0.000 2.518 282 F HA 0.621 5.148 4.527 0.000 0.000 0.323 282 F C -1.120 174.742 175.800 0.103 0.000 1.129 282 F CA -1.775 56.270 58.000 0.074 0.000 0.920 282 F CB 1.015 40.047 39.000 0.053 0.000 1.160 282 F HN 0.246 nan 8.300 nan 0.000 0.440 283 I N 8.343 128.573 120.570 -0.567 0.000 2.410 283 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 283 I C -2.354 173.369 176.117 -0.657 0.000 1.009 283 I CA -2.076 58.999 61.300 -0.376 0.000 1.111 283 I CB 1.991 39.892 38.000 -0.165 0.000 1.262 283 I HN 0.370 nan 8.210 nan 0.000 0.443 284 P HA 0.114 nan 4.420 nan 0.000 0.274 284 P C 0.176 177.402 177.300 -0.124 0.000 1.231 284 P CA -0.101 62.837 63.100 -0.270 0.000 0.790 284 P CB 0.862 32.570 31.700 0.014 0.000 0.951 285 G N 0.471 109.228 108.800 -0.071 0.000 2.321 285 G HA2 0.282 4.242 3.960 -0.000 0.000 0.237 285 G HA3 0.282 4.242 3.960 -0.000 0.000 0.237 285 G C 1.022 175.939 174.900 0.028 0.000 1.282 285 G CA 0.367 45.457 45.100 -0.017 0.000 0.886 285 G HN 0.900 nan 8.290 nan 0.000 0.528 286 G N -0.285 108.547 108.800 0.053 0.000 2.141 286 G HA2 0.277 4.237 3.960 -0.000 0.000 0.231 286 G HA3 0.277 4.237 3.960 -0.000 0.000 0.231 286 G C 0.324 175.356 174.900 0.220 0.000 0.984 286 G CA 0.714 45.912 45.100 0.163 0.000 0.660 286 G HN 2.105 nan 8.290 nan 0.000 0.525 287 A N -1.199 121.684 122.820 0.106 0.000 2.569 287 A HA 1.113 5.433 4.320 -0.000 0.000 0.290 287 A C -0.112 177.500 177.584 0.046 0.000 1.136 287 A CA 0.241 52.330 52.037 0.087 0.000 0.710 287 A CB 1.282 20.303 19.000 0.036 0.000 1.303 287 A HN 2.079 nan 8.150 nan 0.000 0.413 288 A N -0.564 122.261 122.820 0.009 0.000 2.380 288 A HA 0.930 5.250 4.320 -0.000 0.000 0.315 288 A C 0.111 177.701 177.584 0.010 0.000 1.101 288 A CA -0.081 51.973 52.037 0.029 0.000 0.771 288 A CB 1.534 20.525 19.000 -0.016 0.000 1.287 288 A HN 2.190 nan 8.150 nan 0.000 0.436 289 G N -1.070 107.796 108.800 0.110 0.000 2.680 289 G HA2 0.832 4.792 3.960 -0.000 0.000 0.290 289 G HA3 0.832 4.792 3.960 -0.000 0.000 0.290 289 G C -0.919 174.117 174.900 0.227 0.000 1.355 289 G CA -0.070 45.121 45.100 0.151 0.000 0.903 289 G HN 1.820 nan 8.290 nan 0.000 0.474 290 A N -0.980 122.010 122.820 0.283 0.000 2.488 290 A HA 0.930 5.250 4.320 -0.000 0.000 0.298 290 A C -0.481 177.311 177.584 0.347 0.000 1.044 290 A CA 0.012 52.260 52.037 0.352 0.000 0.693 290 A CB 1.599 20.831 19.000 0.386 0.000 1.272 290 A HN 2.177 nan 8.150 nan 0.000 0.402 291 A N 1.093 124.048 122.820 0.225 0.000 2.371 291 A HA 0.805 5.125 4.320 -0.000 0.000 0.311 291 A C -1.387 176.331 177.584 0.224 0.000 1.068 291 A CA -0.404 51.625 52.037 -0.013 0.000 0.744 291 A CB 0.895 19.621 19.000 -0.458 0.000 1.239 291 A HN 1.506 nan 8.150 nan 0.000 0.435 292 F N 2.353 122.358 119.950 0.092 0.000 2.467 292 F HA 0.692 5.219 4.527 0.000 0.000 0.336 292 F C -1.255 174.643 175.800 0.163 0.000 1.123 292 F CA -0.691 57.429 58.000 0.199 0.000 0.964 292 F CB 1.379 40.580 39.000 0.335 0.000 1.136 292 F HN 0.602 nan 8.300 nan 0.000 0.447 293 Y N 3.382 123.610 120.300 -0.119 0.000 2.504 293 Y HA 0.497 5.047 4.550 -0.000 0.000 0.344 293 Y C -1.122 174.603 175.900 -0.291 0.000 1.023 293 Y CA -1.011 56.977 58.100 -0.186 0.000 1.020 293 Y CB 2.087 40.292 38.460 -0.426 0.000 1.282 293 Y HN 0.516 nan 8.280 nan 0.000 0.454 294 T N 6.936 121.011 114.554 -0.798 0.000 2.770 294 T HA 0.381 4.731 4.350 -0.000 0.000 0.297 294 T C -0.691 173.357 174.700 -1.086 0.000 0.997 294 T CA -0.272 61.456 62.100 -0.619 0.000 0.949 294 T CB -0.380 68.338 68.868 -0.250 0.000 0.941 294 T HN 0.361 nan 8.240 nan 0.000 0.457 295 F N 2.352 121.935 119.950 -0.612 0.000 2.572 295 F HA 0.115 4.642 4.527 0.000 0.000 0.370 295 F C 1.817 177.477 175.800 -0.233 0.000 1.103 295 F CA 0.298 58.054 58.000 -0.407 0.000 1.286 295 F CB 0.715 39.590 39.000 -0.209 0.000 1.105 295 F HN 0.590 nan 8.300 nan 0.000 0.583 296 Q N 0.811 120.640 119.800 0.049 0.000 2.211 296 Q HA 0.170 4.510 4.340 -0.000 0.000 0.242 296 Q C -0.345 175.679 176.000 0.040 0.000 0.825 296 Q CA 0.049 55.864 55.803 0.020 0.000 0.951 296 Q CB 1.132 29.853 28.738 -0.028 0.000 1.130 296 Q HN 0.565 nan 8.270 nan 0.000 0.496 297 Q N 0.956 120.868 119.800 0.187 0.000 2.359 297 Q HA 0.438 4.778 4.340 -0.000 0.000 0.274 297 Q C -2.615 173.597 176.000 0.354 0.000 1.074 297 Q CA -1.828 54.037 55.803 0.104 0.000 0.810 297 Q CB 2.783 31.493 28.738 -0.047 0.000 1.342 297 Q HN -0.017 nan 8.270 nan 0.000 0.427 298 P HA 0.573 nan 4.420 nan 0.000 0.279 298 P C -0.023 177.523 177.300 0.409 0.000 1.276 298 P CA 0.203 63.511 63.100 0.347 0.000 0.801 298 P CB 1.287 33.155 31.700 0.280 0.000 1.127 299 G N -0.467 108.526 108.800 0.322 0.000 2.373 299 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.634 299 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.634 299 G C -1.450 173.608 174.900 0.264 0.000 1.267 299 G CA -0.462 44.779 45.100 0.236 0.000 1.008 299 G HN 0.688 nan 8.290 nan 0.000 0.497 300 I N 0.078 120.727 120.570 0.132 0.000 2.396 300 I HA 0.720 4.890 4.170 -0.000 0.000 0.292 300 I C -0.743 175.451 176.117 0.129 0.000 0.999 300 I CA -1.009 60.383 61.300 0.153 0.000 1.310 300 I CB 0.654 38.644 38.000 -0.017 0.000 1.404 300 I HN 0.497 nan 8.210 nan 0.000 0.496 301 Y N 5.626 126.050 120.300 0.207 0.000 2.409 301 Y HA 0.644 5.194 4.550 -0.000 0.000 0.343 301 Y C 0.185 176.284 175.900 0.332 0.000 0.973 301 Y CA -0.902 57.363 58.100 0.275 0.000 1.064 301 Y CB 2.017 40.696 38.460 0.365 0.000 1.207 301 Y HN 0.572 nan 8.280 nan 0.000 0.452 302 A N 3.275 126.357 122.820 0.438 0.000 2.252 302 A HA 0.443 4.763 4.320 -0.000 0.000 0.309 302 A C -1.753 176.116 177.584 0.475 0.000 1.285 302 A CA -0.475 51.853 52.037 0.486 0.000 0.900 302 A CB -0.222 19.035 19.000 0.429 0.000 1.157 302 A HN 0.681 nan 8.150 nan 0.000 0.536 303 Y N 4.074 124.596 120.300 0.371 0.000 2.385 303 Y HA 0.497 5.047 4.550 -0.000 0.000 0.341 303 Y C -0.106 175.961 175.900 0.277 0.000 0.965 303 Y CA -0.503 57.767 58.100 0.284 0.000 1.180 303 Y CB 1.092 39.745 38.460 0.320 0.000 1.139 303 Y HN 0.775 nan 8.280 nan 0.000 0.502 304 V N 3.238 123.051 119.914 -0.168 0.000 3.160 304 V HA 0.560 4.680 4.120 -0.000 0.000 0.310 304 V C -0.933 175.061 176.094 -0.168 0.000 1.181 304 V CA -1.256 60.988 62.300 -0.094 0.000 1.047 304 V CB 1.983 33.675 31.823 -0.218 0.000 1.068 304 V HN 0.786 nan 8.190 nan 0.000 0.441 305 N N 1.120 119.777 118.700 -0.072 0.000 2.430 305 N HA 0.151 4.891 4.740 -0.000 0.000 0.265 305 N C 0.360 175.794 175.510 -0.126 0.000 1.100 305 N CA 0.035 53.030 53.050 -0.091 0.000 0.961 305 N CB 0.416 38.860 38.487 -0.072 0.000 1.075 305 N HN 0.954 nan 8.380 nan 0.000 0.478 306 H N 3.038 122.011 119.070 -0.163 0.000 2.612 306 H HA 0.013 4.569 4.556 0.000 0.000 0.285 306 H C -0.324 174.953 175.328 -0.085 0.000 1.066 306 H CA 0.155 56.125 56.048 -0.130 0.000 1.180 306 H CB -0.063 29.596 29.762 -0.171 0.000 1.312 306 H HN 0.531 nan 8.280 nan 0.000 0.606 307 N N 1.377 120.075 118.700 -0.004 0.000 2.469 307 N HA -0.005 4.735 4.740 -0.000 0.000 0.239 307 N C 1.042 176.506 175.510 -0.077 0.000 1.053 307 N CA -0.229 52.820 53.050 -0.001 0.000 0.937 307 N CB 0.465 38.948 38.487 -0.006 0.000 1.163 307 N HN 0.300 nan 8.380 nan 0.000 0.509 308 L N 3.606 124.784 121.223 -0.075 0.000 2.265 308 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 308 L C 1.930 178.818 176.870 0.030 0.000 1.117 308 L CA 0.828 55.644 54.840 -0.039 0.000 0.782 308 L CB -0.142 41.932 42.059 0.024 0.000 0.914 308 L HN 0.577 nan 8.230 nan 0.000 0.441 309 I N -0.350 120.218 120.570 -0.003 0.000 2.233 309 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 309 I C 2.414 178.494 176.117 -0.061 0.000 1.093 309 I CA 1.231 62.528 61.300 -0.006 0.000 1.380 309 I CB -0.264 37.730 38.000 -0.011 0.000 1.067 309 I HN 0.243 nan 8.210 nan 0.000 0.413 310 E N 1.106 121.248 120.200 -0.096 0.000 2.110 310 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 310 E C 2.332 178.780 176.600 -0.254 0.000 0.988 310 E CA 1.328 57.637 56.400 -0.151 0.000 0.804 310 E CB -0.185 29.437 29.700 -0.131 0.000 0.745 310 E HN 0.524 nan 8.360 nan 0.000 0.458 311 A N 0.614 123.238 122.820 -0.328 0.000 1.855 311 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 311 A C 1.801 178.979 177.584 -0.677 0.000 1.191 311 A CA 1.197 52.870 52.037 -0.607 0.000 0.613 311 A CB -0.567 17.921 19.000 -0.852 0.000 0.829 311 A HN 0.201 nan 8.150 nan 0.000 0.442 312 F N -0.972 118.905 119.950 -0.121 0.000 2.656 312 F HA 0.129 4.656 4.527 -0.000 0.000 0.291 312 F C 2.332 178.081 175.800 -0.084 0.000 1.122 312 F CA 0.519 58.464 58.000 -0.091 0.000 1.427 312 F CB 0.355 39.312 39.000 -0.072 0.000 1.125 312 F HN 0.109 nan 8.300 nan 0.000 0.583 313 E N -0.194 120.026 120.200 0.033 0.000 2.162 313 E HA 0.087 4.437 4.350 -0.000 0.000 0.193 313 E C 1.906 178.459 176.600 -0.079 0.000 0.953 313 E CA 0.638 57.032 56.400 -0.010 0.000 0.849 313 E CB -0.094 29.597 29.700 -0.015 0.000 0.810 313 E HN 0.247 nan 8.360 nan 0.000 0.470 314 L N -0.717 120.432 121.223 -0.124 0.000 2.477 314 L HA 0.274 4.614 4.340 -0.000 0.000 0.220 314 L C 1.478 178.244 176.870 -0.173 0.000 1.106 314 L CA 1.140 55.881 54.840 -0.165 0.000 0.851 314 L CB 0.060 42.023 42.059 -0.160 0.000 0.994 314 L HN 0.307 nan 8.230 nan 0.000 0.462 315 G N -1.351 107.319 108.800 -0.218 0.000 2.205 315 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.180 315 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.180 315 G C 0.651 175.261 174.900 -0.483 0.000 1.004 315 G CA -0.088 44.856 45.100 -0.260 0.000 0.670 315 G HN 0.457 nan 8.290 nan 0.000 0.496 316 A N 0.275 122.721 122.820 -0.624 0.000 3.077 316 A HA 0.831 5.151 4.320 -0.000 0.000 0.255 316 A C 0.719 177.697 177.584 -1.011 0.000 1.728 316 A CA 1.239 52.598 52.037 -1.130 0.000 1.383 316 A CB -0.723 17.803 19.000 -0.790 0.000 1.097 316 A HN 2.033 nan 8.150 nan 0.000 0.634 317 A N 0.350 122.731 122.820 -0.730 0.000 2.427 317 A HA 0.836 5.156 4.320 -0.000 0.000 0.298 317 A C -0.223 177.382 177.584 0.035 0.000 1.036 317 A CA 0.176 52.061 52.037 -0.253 0.000 0.701 317 A CB 1.163 19.900 19.000 -0.439 0.000 1.250 317 A HN 1.701 nan 8.150 nan 0.000 0.412 318 A N 1.617 124.619 122.820 0.302 0.000 2.435 318 A HA 0.919 5.239 4.320 -0.000 0.000 0.296 318 A C -0.729 176.974 177.584 0.199 0.000 1.147 318 A CA -0.555 51.577 52.037 0.158 0.000 0.775 318 A CB 1.005 20.134 19.000 0.215 0.000 1.340 318 A HN 0.981 nan 8.150 nan 0.000 0.427 319 H N -1.394 117.728 119.070 0.086 0.000 2.797 319 H HA 0.623 5.179 4.556 -0.000 0.000 0.372 319 H C -1.806 173.522 175.328 -0.000 0.000 1.168 319 H CA -0.461 55.673 56.048 0.144 0.000 1.163 319 H CB 2.079 31.911 29.762 0.116 0.000 1.778 319 H HN 0.503 nan 8.280 nan 0.000 0.551 320 F N 1.192 121.295 119.950 0.255 0.000 2.507 320 F HA 0.356 4.883 4.527 0.000 0.000 0.325 320 F C -0.304 175.569 175.800 0.123 0.000 1.116 320 F CA -0.752 57.298 58.000 0.083 0.000 0.930 320 F CB 1.692 40.701 39.000 0.015 0.000 1.146 320 F HN 0.215 nan 8.300 nan 0.000 0.447 321 K N 3.320 123.838 120.400 0.195 0.000 2.265 321 K HA 0.660 4.980 4.320 -0.000 0.000 0.267 321 K C -1.375 175.287 176.600 0.103 0.000 0.994 321 K CA -0.660 55.721 56.287 0.157 0.000 0.860 321 K CB 2.006 34.564 32.500 0.098 0.000 1.099 321 K HN 0.297 nan 8.250 nan 0.000 0.448 322 V N 2.782 122.768 119.914 0.121 0.000 2.444 322 V HA 0.251 4.371 4.120 -0.000 0.000 0.294 322 V C 0.217 176.364 176.094 0.088 0.000 1.022 322 V CA -0.932 61.378 62.300 0.017 0.000 0.850 322 V CB 1.571 33.369 31.823 -0.042 0.000 0.992 322 V HN 0.918 nan 8.190 nan 0.000 0.426 323 T N 1.377 115.962 114.554 0.053 0.000 2.899 323 T HA 0.871 5.221 4.350 -0.000 0.000 0.284 323 T C 0.312 175.063 174.700 0.084 0.000 1.004 323 T CA 0.221 62.365 62.100 0.074 0.000 1.043 323 T CB 1.692 70.592 68.868 0.054 0.000 1.013 323 T HN 1.807 nan 8.240 nan 0.000 0.518 324 G N 0.230 109.088 108.800 0.096 0.000 2.347 324 G HA2 0.166 4.126 3.960 -0.000 0.000 0.341 324 G HA3 0.166 4.126 3.960 -0.000 0.000 0.341 324 G C -1.317 173.660 174.900 0.128 0.000 1.287 324 G CA -0.726 44.433 45.100 0.098 0.000 0.984 324 G HN 1.017 nan 8.290 nan 0.000 0.526 325 E N 0.052 120.320 120.200 0.114 0.000 2.259 325 E HA 0.328 4.678 4.350 -0.000 0.000 0.281 325 E C 0.028 176.727 176.600 0.165 0.000 1.027 325 E CA -0.895 55.587 56.400 0.136 0.000 0.838 325 E CB 0.720 30.475 29.700 0.091 0.000 1.066 325 E HN 0.569 nan 8.360 nan 0.000 0.401 326 W N 5.303 126.637 121.300 0.057 0.000 2.181 326 W HA 0.081 4.741 4.660 -0.000 0.000 0.335 326 W C -0.556 175.997 176.519 0.056 0.000 1.310 326 W CA -0.242 57.139 57.345 0.061 0.000 1.226 326 W CB 0.852 30.341 29.460 0.048 0.000 1.155 326 W HN 0.512 nan 8.180 nan 0.000 0.565 327 N N 4.442 122.682 118.700 -0.767 0.000 2.546 327 N HA 0.025 4.765 4.740 -0.000 0.000 0.238 327 N C 0.279 175.507 175.510 -0.470 0.000 0.984 327 N CA -0.033 52.746 53.050 -0.451 0.000 0.935 327 N CB 0.590 38.859 38.487 -0.363 0.000 1.122 327 N HN 0.390 nan 8.380 nan 0.000 0.510 328 D N 1.457 121.827 120.400 -0.050 0.000 2.317 328 D HA -0.126 4.514 4.640 -0.000 0.000 0.211 328 D C 0.741 177.081 176.300 0.067 0.000 0.966 328 D CA 0.573 54.665 54.000 0.153 0.000 0.876 328 D CB 0.511 41.449 40.800 0.229 0.000 0.927 328 D HN 0.610 nan 8.370 nan 0.000 0.519 329 D N 0.815 121.214 120.400 -0.003 0.000 2.103 329 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 329 D C 2.317 178.609 176.300 -0.013 0.000 0.978 329 D CA 0.544 54.544 54.000 0.000 0.000 0.829 329 D CB -0.068 40.724 40.800 -0.014 0.000 0.981 329 D HN 0.147 nan 8.370 nan 0.000 0.464 330 L N -0.992 120.189 121.223 -0.071 0.000 2.056 330 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 330 L C 1.302 178.164 176.870 -0.014 0.000 1.078 330 L CA 0.579 55.380 54.840 -0.066 0.000 0.749 330 L CB -0.083 41.892 42.059 -0.141 0.000 0.901 330 L HN 0.169 nan 8.230 nan 0.000 0.433 331 M N -1.376 118.227 119.600 0.004 0.000 2.365 331 M HA 0.307 4.787 4.480 -0.000 0.000 0.288 331 M C -1.467 175.075 176.300 0.404 0.000 1.152 331 M CA -0.136 55.278 55.300 0.189 0.000 0.948 331 M CB 2.410 35.166 32.600 0.259 0.000 1.729 331 M HN -0.239 nan 8.290 nan 0.000 0.487 332 T N 1.410 116.146 114.554 0.303 0.000 2.932 332 T HA 0.384 4.734 4.350 -0.000 0.000 0.318 332 T C -1.540 173.247 174.700 0.145 0.000 1.265 332 T CA -0.375 61.894 62.100 0.282 0.000 1.036 332 T CB 1.862 70.863 68.868 0.221 0.000 1.209 332 T HN 0.664 nan 8.240 nan 0.000 0.484 333 S N 3.328 119.072 115.700 0.073 0.000 2.485 333 S HA 0.287 4.757 4.470 -0.000 0.000 0.312 333 S C 1.474 176.088 174.600 0.023 0.000 1.102 333 S CA -0.640 57.573 58.200 0.022 0.000 1.066 333 S CB -0.224 62.953 63.200 -0.038 0.000 1.102 333 S HN 0.549 nan 8.310 nan 0.000 0.519 334 V N 4.989 124.923 119.914 0.033 0.000 2.343 334 V HA 0.030 4.150 4.120 -0.000 0.000 0.247 334 V C 0.712 176.814 176.094 0.013 0.000 1.051 334 V CA 1.206 63.523 62.300 0.028 0.000 1.036 334 V CB -0.442 31.399 31.823 0.030 0.000 0.654 334 V HN 0.735 nan 8.190 nan 0.000 0.451 335 L N 0.006 121.234 121.223 0.007 0.000 2.441 335 L HA 0.766 5.106 4.340 -0.000 0.000 0.270 335 L C -0.100 176.765 176.870 -0.008 0.000 0.973 335 L CA -0.515 54.325 54.840 -0.000 0.000 0.842 335 L CB 1.036 43.096 42.059 0.002 0.000 1.239 335 L HN 0.031 nan 8.230 nan 0.000 0.406 336 A N 5.642 128.451 122.820 -0.017 0.000 2.425 336 A HA 0.626 4.946 4.320 -0.000 0.000 0.242 336 A C -2.251 175.320 177.584 -0.021 0.000 1.077 336 A CA -1.007 51.015 52.037 -0.026 0.000 0.781 336 A CB -0.696 18.282 19.000 -0.036 0.000 1.020 336 A HN 0.676 nan 8.150 nan 0.000 0.494 337 P HA 0.065 nan 4.420 nan 0.000 0.257 337 P C -0.372 176.917 177.300 -0.019 0.000 1.162 337 P CA 1.014 64.102 63.100 -0.021 0.000 0.762 337 P CB 0.249 31.934 31.700 -0.025 0.000 0.753 338 S N 1.429 117.120 115.700 -0.014 0.000 2.596 338 S HA 0.733 5.203 4.470 -0.000 0.000 0.270 338 S C 0.093 174.686 174.600 -0.010 0.000 1.155 338 S CA -0.788 57.404 58.200 -0.013 0.000 0.827 338 S CB 1.187 64.380 63.200 -0.011 0.000 1.130 338 S HN 0.453 nan 8.310 nan 0.000 0.467 339 G N 0.000 108.794 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925