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 1tvf_1_B DATA FIRST_RESID 15 DATA SEQUENCE GPHTSSYAQA TNSDVTPVQA ANQYGYAGLS AAYEPTSAVN VSQTGQLLYQ DATA SEQUENCE YNIDTKWNPA SMTKLMTMYL TLEAVNKGQL SLDDTVTMTN KEYIMSTLPE DATA SEQUENCE LSNTKLYPGQ VWTIADLLQI TVSNSSNAAA LILAKKVSKN TSDFVDLMNN DATA SEQUENCE KAKAIGMKNT HFVNPTGAEN SRLRSFAPTK YKDQERTVTT ARDYAILDLH DATA SEQUENCE VIKETPKILD FTKQLAPTTH AVTYYTFNFS LEGAKMSLPG TDGLKTGSSD DATA SEQUENCE TANYNHTITT KRGKFRINQV IMGAGDYKNL GGEKQRNMMG NALMERSFDQ DATA SEQUENCE YKYVKILSKG EQRINGKKYY VENDLYDVLP SDFSKKDYKL VVEDGKVHAD DATA SEQUENCE YPREFINKDY GPPTVEVHQ 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.940 3.960 -0.034 0.000 0.244 15 G C 0.000 174.919 174.900 0.031 0.000 0.946 15 G CA 0.000 45.121 45.100 0.035 0.000 0.502 16 P HA -0.152 nan 4.420 nan 0.000 0.218 16 P C 1.015 178.283 177.300 -0.053 0.000 1.148 16 P CA 1.406 64.472 63.100 -0.057 0.000 0.822 16 P CB -0.037 31.582 31.700 -0.134 0.000 0.784 17 H N -0.802 118.264 119.070 -0.006 0.000 2.363 17 H HA -0.049 4.486 4.556 -0.035 0.000 0.301 17 H C 2.169 177.503 175.328 0.011 0.000 1.074 17 H CA 1.860 57.877 56.048 -0.053 0.000 1.354 17 H CB -0.953 28.613 29.762 -0.326 0.000 1.397 17 H HN 0.165 nan 8.280 nan 0.000 0.516 18 T N 0.648 115.273 114.554 0.119 0.000 2.737 18 T HA -0.182 4.148 4.350 -0.034 0.000 0.269 18 T C 2.464 177.223 174.700 0.099 0.000 1.040 18 T CA 2.115 64.265 62.100 0.084 0.000 1.142 18 T CB -0.219 68.678 68.868 0.049 0.000 0.861 18 T HN 0.489 nan 8.240 nan 0.000 0.456 19 S N 0.454 116.206 115.700 0.086 0.000 2.406 19 S HA -0.021 4.429 4.470 -0.034 0.000 0.224 19 S C 2.361 177.017 174.600 0.094 0.000 1.030 19 S CA 1.215 59.458 58.200 0.071 0.000 0.958 19 S CB -0.601 62.623 63.200 0.040 0.000 0.811 19 S HN 0.684 nan 8.310 nan 0.000 0.489 20 S N -0.258 115.526 115.700 0.139 0.000 2.478 20 S HA 0.170 4.619 4.470 -0.034 0.000 0.222 20 S C 1.472 176.170 174.600 0.163 0.000 1.008 20 S CA -0.106 58.173 58.200 0.132 0.000 0.928 20 S CB -0.917 62.352 63.200 0.114 0.000 0.781 20 S HN 0.649 nan 8.310 nan 0.000 0.518 21 Y N 1.933 122.260 120.300 0.045 0.000 2.523 21 Y HA 0.456 4.985 4.550 -0.035 0.000 0.279 21 Y C 1.425 177.345 175.900 0.034 0.000 1.139 21 Y CA -0.082 58.048 58.100 0.050 0.000 1.296 21 Y CB 0.057 38.562 38.460 0.076 0.000 1.045 21 Y HN 0.355 nan 8.280 nan 0.000 0.538 22 A N 1.266 124.180 122.820 0.156 0.000 2.310 22 A HA 0.339 4.639 4.320 -0.034 0.000 0.300 22 A C -0.369 177.241 177.584 0.043 0.000 1.269 22 A CA -0.312 51.777 52.037 0.087 0.000 0.909 22 A CB -0.032 19.010 19.000 0.070 0.000 1.144 22 A HN 0.348 nan 8.150 nan 0.000 0.540 23 Q N 1.567 121.380 119.800 0.022 0.000 2.333 23 Q HA 0.566 4.886 4.340 -0.034 0.000 0.267 23 Q C 0.059 176.052 176.000 -0.011 0.000 1.012 23 Q CA -0.665 55.136 55.803 -0.004 0.000 0.824 23 Q CB 2.161 30.887 28.738 -0.020 0.000 1.290 23 Q HN 0.911 nan 8.270 nan 0.000 0.449 24 A N 1.273 124.079 122.820 -0.023 0.000 2.520 24 A HA 0.062 4.362 4.320 -0.034 0.000 0.235 24 A C 0.828 178.387 177.584 -0.041 0.000 1.065 24 A CA 0.153 52.169 52.037 -0.035 0.000 0.764 24 A CB 0.020 18.986 19.000 -0.055 0.000 1.002 24 A HN 0.803 nan 8.150 nan 0.000 0.502 25 T N 1.009 115.536 114.554 -0.044 0.000 3.667 25 T HA 0.064 4.394 4.350 -0.034 0.000 0.240 25 T C 0.284 174.937 174.700 -0.079 0.000 0.919 25 T CA -0.442 61.628 62.100 -0.050 0.000 0.928 25 T CB -1.219 67.622 68.868 -0.046 0.000 1.151 25 T HN 0.526 nan 8.240 nan 0.000 0.644 26 N N 1.849 120.501 118.700 -0.081 0.000 2.482 26 N HA 0.195 4.915 4.740 -0.034 0.000 0.260 26 N C 0.297 175.746 175.510 -0.102 0.000 1.236 26 N CA -0.098 52.891 53.050 -0.101 0.000 0.938 26 N CB 1.048 39.502 38.487 -0.055 0.000 1.128 26 N HN 0.324 nan 8.380 nan 0.000 0.448 27 S N 0.388 115.968 115.700 -0.200 0.000 2.617 27 S HA -0.014 4.436 4.470 -0.034 0.000 0.259 27 S C 1.058 175.654 174.600 -0.007 0.000 1.301 27 S CA -0.598 57.511 58.200 -0.153 0.000 0.984 27 S CB 0.412 63.393 63.200 -0.365 0.000 0.954 27 S HN 0.670 nan 8.310 nan 0.000 0.572 28 D N -0.375 120.052 120.400 0.044 0.000 2.348 28 D HA -0.052 4.568 4.640 -0.034 0.000 0.216 28 D C 0.632 176.985 176.300 0.089 0.000 0.970 28 D CA 0.394 54.431 54.000 0.062 0.000 0.889 28 D CB -0.563 40.271 40.800 0.056 0.000 0.912 28 D HN 0.271 nan 8.370 nan 0.000 0.524 29 V N -2.657 117.343 119.914 0.143 0.000 2.876 29 V HA 0.697 4.797 4.120 -0.034 0.000 0.312 29 V C 0.291 176.479 176.094 0.158 0.000 1.085 29 V CA -0.616 61.761 62.300 0.129 0.000 0.945 29 V CB 1.280 33.166 31.823 0.105 0.000 1.017 29 V HN 0.162 nan 8.190 nan 0.000 0.428 30 T N 0.270 114.842 114.554 0.031 0.000 2.788 30 T HA 0.487 4.817 4.350 -0.034 0.000 0.280 30 T C -1.816 172.756 174.700 -0.214 0.000 0.984 30 T CA -1.260 60.725 62.100 -0.192 0.000 0.972 30 T CB 1.137 69.855 68.868 -0.250 0.000 1.039 30 T HN 0.550 nan 8.240 nan 0.000 0.530 31 P HA 0.024 nan 4.420 nan 0.000 0.219 31 P C 1.698 178.885 177.300 -0.188 0.000 1.150 31 P CA 0.283 63.201 63.100 -0.302 0.000 0.814 31 P CB -0.096 31.420 31.700 -0.306 0.000 0.787 32 V N -0.231 119.593 119.914 -0.150 0.000 2.358 32 V HA -0.260 3.840 4.120 -0.034 0.000 0.246 32 V C 2.420 178.496 176.094 -0.029 0.000 1.047 32 V CA 1.804 64.068 62.300 -0.060 0.000 1.035 32 V CB -1.165 30.645 31.823 -0.021 0.000 0.658 32 V HN 0.169 nan 8.190 nan 0.000 0.452 33 Q N -0.221 119.557 119.800 -0.037 0.000 2.124 33 Q HA -0.176 4.143 4.340 -0.034 0.000 0.202 33 Q C 2.421 178.426 176.000 0.007 0.000 0.977 33 Q CA 1.740 57.542 55.803 -0.001 0.000 0.850 33 Q CB -0.411 28.331 28.738 0.007 0.000 0.901 33 Q HN 0.677 nan 8.270 nan 0.000 0.429 34 A N 1.237 124.038 122.820 -0.031 0.000 1.902 34 A HA -0.153 4.147 4.320 -0.034 0.000 0.217 34 A C 2.326 179.936 177.584 0.044 0.000 1.181 34 A CA 1.648 53.667 52.037 -0.031 0.000 0.623 34 A CB -0.848 18.055 19.000 -0.163 0.000 0.818 34 A HN 0.404 nan 8.150 nan 0.000 0.443 35 A N 0.388 123.234 122.820 0.043 0.000 1.902 35 A HA -0.242 4.057 4.320 -0.034 0.000 0.217 35 A C 1.876 179.599 177.584 0.232 0.000 1.181 35 A CA 1.842 53.988 52.037 0.182 0.000 0.623 35 A CB -0.958 18.092 19.000 0.084 0.000 0.818 35 A HN 0.735 nan 8.150 nan 0.000 0.443 36 N N -0.472 118.302 118.700 0.124 0.000 2.069 36 N HA -0.208 4.511 4.740 -0.034 0.000 0.191 36 N C 1.986 177.542 175.510 0.077 0.000 1.031 36 N CA 1.543 54.649 53.050 0.093 0.000 0.852 36 N CB -0.239 38.281 38.487 0.055 0.000 1.018 36 N HN 0.614 nan 8.380 nan 0.000 0.423 37 Q N -0.546 119.303 119.800 0.082 0.000 2.224 37 Q HA -0.158 4.161 4.340 -0.034 0.000 0.203 37 Q C 1.324 177.386 176.000 0.103 0.000 0.970 37 Q CA 0.934 56.780 55.803 0.072 0.000 0.865 37 Q CB -0.034 28.745 28.738 0.069 0.000 0.922 37 Q HN 0.521 nan 8.270 nan 0.000 0.445 38 Y N -0.712 119.587 120.300 -0.001 0.000 2.516 38 Y HA 0.051 4.582 4.550 -0.031 0.000 0.291 38 Y C 1.319 177.150 175.900 -0.114 0.000 1.131 38 Y CA 1.357 59.441 58.100 -0.025 0.000 1.281 38 Y CB 0.407 38.884 38.460 0.028 0.000 1.013 38 Y HN 0.109 nan 8.280 nan 0.000 0.554 39 G N -2.083 106.612 108.800 -0.175 0.000 3.033 39 G HA2 -0.220 3.720 3.960 -0.034 0.000 0.208 39 G HA3 -0.220 3.720 3.960 -0.034 0.000 0.208 39 G C -0.011 174.703 174.900 -0.310 0.000 1.006 39 G CA -0.228 44.650 45.100 -0.370 0.000 0.808 39 G HN 0.247 nan 8.290 nan 0.000 0.499 40 Y N 2.422 122.709 120.300 -0.022 0.000 2.971 40 Y HA 0.463 4.993 4.550 -0.035 0.000 0.384 40 Y C 2.182 178.067 175.900 -0.026 0.000 1.166 40 Y CA 0.231 58.317 58.100 -0.023 0.000 1.973 40 Y CB 0.187 38.644 38.460 -0.005 0.000 2.082 40 Y HN 0.349 nan 8.280 nan 0.000 0.420 41 A N 0.498 123.353 122.820 0.059 0.000 2.084 41 A HA -0.202 4.098 4.320 -0.034 0.000 0.221 41 A C 2.377 179.987 177.584 0.043 0.000 1.161 41 A CA 1.830 53.888 52.037 0.035 0.000 0.653 41 A CB -0.700 18.297 19.000 -0.006 0.000 0.802 41 A HN 0.703 nan 8.150 nan 0.000 0.457 42 G N -1.516 107.315 108.800 0.051 0.000 3.042 42 G HA2 0.349 4.289 3.960 -0.034 0.000 0.212 42 G HA3 0.349 4.289 3.960 -0.034 0.000 0.212 42 G C 0.350 175.270 174.900 0.035 0.000 1.166 42 G CA -0.129 44.992 45.100 0.036 0.000 0.767 42 G HN 0.402 nan 8.290 nan 0.000 0.546 43 L N 3.101 124.346 121.223 0.038 0.000 2.477 43 L HA 0.372 4.691 4.340 -0.034 0.000 0.272 43 L C 0.854 177.769 176.870 0.076 0.000 1.157 43 L CA -0.625 54.217 54.840 0.002 0.000 0.889 43 L CB 0.461 42.496 42.059 -0.040 0.000 1.158 43 L HN 0.120 nan 8.230 nan 0.000 0.473 44 S N 3.828 119.630 115.700 0.170 0.000 2.669 44 S HA 0.600 5.050 4.470 -0.034 0.000 0.270 44 S C 1.219 175.920 174.600 0.168 0.000 1.225 44 S CA -0.272 58.029 58.200 0.169 0.000 0.991 44 S CB 1.296 64.598 63.200 0.169 0.000 0.987 44 S HN 0.858 nan 8.310 nan 0.000 0.552 45 A N 0.935 123.804 122.820 0.083 0.000 2.067 45 A HA 0.231 4.531 4.320 -0.034 0.000 0.219 45 A C 2.228 179.820 177.584 0.012 0.000 1.158 45 A CA 1.366 53.431 52.037 0.047 0.000 0.661 45 A CB -1.524 17.493 19.000 0.030 0.000 0.801 45 A HN 1.363 nan 8.150 nan 0.000 0.452 46 A N -1.644 121.155 122.820 -0.035 0.000 2.125 46 A HA -0.046 4.253 4.320 -0.034 0.000 0.219 46 A C 1.665 179.047 177.584 -0.336 0.000 1.156 46 A CA 1.153 53.075 52.037 -0.191 0.000 0.671 46 A CB -0.681 18.140 19.000 -0.298 0.000 0.794 46 A HN 0.612 nan 8.150 nan 0.000 0.459 47 Y N -0.456 119.842 120.300 -0.004 0.000 2.466 47 Y HA 0.218 4.747 4.550 -0.035 0.000 0.272 47 Y C 0.745 176.629 175.900 -0.027 0.000 1.169 47 Y CA -0.266 57.826 58.100 -0.012 0.000 1.285 47 Y CB -0.026 38.410 38.460 -0.039 0.000 1.078 47 Y HN 0.224 nan 8.280 nan 0.000 0.523 48 E N 3.172 123.403 120.200 0.052 0.000 2.694 48 E HA -0.044 4.286 4.350 -0.034 0.000 0.250 48 E C -2.255 174.360 176.600 0.024 0.000 0.963 48 E CA -1.274 55.136 56.400 0.018 0.000 0.949 48 E CB 0.249 29.972 29.700 0.037 0.000 0.911 48 E HN 0.120 nan 8.360 nan 0.000 0.500 49 P HA 0.097 nan 4.420 nan 0.000 0.279 49 P C 0.223 177.499 177.300 -0.040 0.000 1.276 49 P CA -0.359 62.723 63.100 -0.030 0.000 0.801 49 P CB 0.868 32.550 31.700 -0.031 0.000 1.127 50 T N -0.807 113.544 114.554 -0.339 0.000 2.746 50 T HA -0.013 4.316 4.350 -0.034 0.000 0.267 50 T C 0.967 175.534 174.700 -0.222 0.000 1.039 50 T CA 1.674 63.477 62.100 -0.495 0.000 1.142 50 T CB -0.368 67.769 68.868 -1.219 0.000 0.866 50 T HN 0.779 nan 8.240 nan 0.000 0.444 51 S N -1.053 114.583 115.700 -0.106 0.000 2.611 51 S HA 0.774 5.223 4.470 -0.034 0.000 0.268 51 S C -1.655 173.041 174.600 0.160 0.000 1.156 51 S CA -0.695 57.545 58.200 0.067 0.000 0.817 51 S CB 2.031 65.198 63.200 -0.056 0.000 1.122 51 S HN 0.554 nan 8.310 nan 0.000 0.466 52 A N -0.027 122.947 122.820 0.258 0.000 2.594 52 A HA 0.886 5.186 4.320 -0.034 0.000 0.296 52 A C -1.384 176.371 177.584 0.285 0.000 1.061 52 A CA -0.541 51.641 52.037 0.242 0.000 0.689 52 A CB 1.425 20.572 19.000 0.244 0.000 1.280 52 A HN 2.095 nan 8.150 nan 0.000 0.406 53 V N 1.648 121.696 119.914 0.223 0.000 2.969 53 V HA 0.610 4.709 4.120 -0.034 0.000 0.304 53 V C -1.470 174.702 176.094 0.130 0.000 1.192 53 V CA -0.650 61.759 62.300 0.182 0.000 0.962 53 V CB 2.232 34.100 31.823 0.075 0.000 1.045 53 V HN 1.013 nan 8.190 nan 0.000 0.428 54 N N 3.128 121.893 118.700 0.109 0.000 2.314 54 N HA 0.767 5.487 4.740 -0.034 0.000 0.294 54 N C -1.794 173.661 175.510 -0.092 0.000 1.029 54 N CA -0.463 52.578 53.050 -0.014 0.000 0.845 54 N CB 2.513 40.977 38.487 -0.039 0.000 1.321 54 N HN 0.493 nan 8.380 nan 0.000 0.481 55 V N 2.013 121.839 119.914 -0.146 0.000 2.760 55 V HA 0.430 4.529 4.120 -0.034 0.000 0.309 55 V C -0.145 175.824 176.094 -0.209 0.000 1.077 55 V CA -0.462 61.726 62.300 -0.187 0.000 0.910 55 V CB 1.870 33.587 31.823 -0.176 0.000 1.008 55 V HN 0.853 nan 8.190 nan 0.000 0.424 56 S N 4.218 119.793 115.700 -0.207 0.000 2.589 56 S HA 0.149 4.599 4.470 -0.034 0.000 0.265 56 S C 0.795 175.317 174.600 -0.131 0.000 1.342 56 S CA 0.354 58.478 58.200 -0.127 0.000 1.005 56 S CB 1.080 64.263 63.200 -0.028 0.000 0.909 56 S HN 0.896 nan 8.310 nan 0.000 0.555 57 Q N 0.752 120.491 119.800 -0.101 0.000 2.364 57 Q HA -0.043 4.276 4.340 -0.034 0.000 0.207 57 Q C 1.772 177.738 176.000 -0.057 0.000 0.970 57 Q CA 1.929 57.669 55.803 -0.104 0.000 0.888 57 Q CB -1.038 27.648 28.738 -0.087 0.000 0.951 57 Q HN 0.977 nan 8.270 nan 0.000 0.469 58 T N -4.383 110.162 114.554 -0.015 0.000 3.148 58 T HA 0.279 4.609 4.350 -0.034 0.000 0.253 58 T C 1.332 176.164 174.700 0.220 0.000 1.134 58 T CA 0.463 62.638 62.100 0.124 0.000 1.051 58 T CB 0.026 69.005 68.868 0.186 0.000 0.959 58 T HN 0.419 nan 8.240 nan 0.000 0.525 59 G N 0.781 109.573 108.800 -0.013 0.000 2.175 59 G HA2 -0.255 3.684 3.960 -0.034 0.000 0.244 59 G HA3 -0.255 3.684 3.960 -0.034 0.000 0.244 59 G C -0.153 174.763 174.900 0.027 0.000 0.982 59 G CA 0.034 45.064 45.100 -0.117 0.000 0.641 59 G HN 0.801 nan 8.290 nan 0.000 0.527 60 Q N 0.497 120.200 119.800 -0.161 0.000 2.295 60 Q HA 0.584 4.903 4.340 -0.034 0.000 0.259 60 Q C 0.569 176.304 176.000 -0.441 0.000 0.976 60 Q CA -0.640 54.779 55.803 -0.641 0.000 0.923 60 Q CB 0.314 28.657 28.738 -0.660 0.000 1.185 60 Q HN 0.424 nan 8.270 nan 0.000 0.410 61 L N 5.881 126.861 121.223 -0.406 0.000 2.477 61 L HA -0.014 4.306 4.340 -0.034 0.000 0.272 61 L C 0.677 177.382 176.870 -0.276 0.000 1.157 61 L CA 0.137 54.818 54.840 -0.266 0.000 0.889 61 L CB 0.348 42.292 42.059 -0.191 0.000 1.158 61 L HN 0.775 nan 8.230 nan 0.000 0.473 62 L N 4.082 125.162 121.223 -0.238 0.000 2.575 62 L HA 0.210 4.530 4.340 -0.034 0.000 0.228 62 L C -0.270 176.630 176.870 0.052 0.000 1.075 62 L CA -0.040 54.666 54.840 -0.224 0.000 0.867 62 L CB 0.223 42.044 42.059 -0.397 0.000 1.097 62 L HN 0.469 nan 8.230 nan 0.000 0.485 63 Y N 0.952 121.208 120.300 -0.073 0.000 2.479 63 Y HA 0.483 5.021 4.550 -0.020 0.000 0.338 63 Y C -1.452 174.443 175.900 -0.008 0.000 1.055 63 Y CA -0.851 57.239 58.100 -0.016 0.000 1.023 63 Y CB 1.490 39.936 38.460 -0.022 0.000 1.287 63 Y HN -0.052 nan 8.280 nan 0.000 0.447 64 Q N 5.126 124.438 119.800 -0.812 0.000 2.331 64 Q HA 0.400 4.720 4.340 -0.034 0.000 0.272 64 Q C -2.234 173.517 176.000 -0.414 0.000 1.062 64 Q CA -1.102 54.447 55.803 -0.423 0.000 0.806 64 Q CB 3.525 32.122 28.738 -0.236 0.000 1.312 64 Q HN 0.676 nan 8.270 nan 0.000 0.431 65 Y N 2.578 122.732 120.300 -0.243 0.000 2.287 65 Y HA 0.195 4.722 4.550 -0.038 0.000 0.325 65 Y C -0.830 175.031 175.900 -0.065 0.000 1.139 65 Y CA -0.773 57.254 58.100 -0.122 0.000 1.167 65 Y CB 0.813 39.303 38.460 0.049 0.000 1.158 65 Y HN 0.753 nan 8.280 nan 0.000 0.434 66 N N 4.892 123.363 118.700 -0.381 0.000 2.714 66 N HA -0.265 4.455 4.740 -0.034 0.000 0.252 66 N C 1.103 176.524 175.510 -0.149 0.000 1.014 66 N CA 1.542 54.402 53.050 -0.317 0.000 0.735 66 N CB -0.979 37.221 38.487 -0.477 0.000 0.924 66 N HN 0.915 nan 8.380 nan 0.000 0.540 67 I N -3.664 116.853 120.570 -0.089 0.000 3.083 67 I HA -0.054 4.095 4.170 -0.034 0.000 0.273 67 I C 0.493 176.600 176.117 -0.017 0.000 1.297 67 I CA 1.250 62.532 61.300 -0.031 0.000 1.452 67 I CB 0.079 38.068 38.000 -0.017 0.000 1.078 67 I HN -0.119 nan 8.210 nan 0.000 0.484 68 D N 1.248 121.628 120.400 -0.033 0.000 2.402 68 D HA 0.127 4.747 4.640 -0.034 0.000 0.216 68 D C 0.172 176.470 176.300 -0.004 0.000 1.128 68 D CA 0.186 54.180 54.000 -0.010 0.000 0.833 68 D CB 0.594 41.387 40.800 -0.013 0.000 0.971 68 D HN 0.259 nan 8.370 nan 0.000 0.503 69 T N 1.726 116.270 114.554 -0.017 0.000 2.814 69 T HA 0.114 4.444 4.350 -0.034 0.000 0.297 69 T C 0.662 175.409 174.700 0.079 0.000 0.956 69 T CA -0.165 61.941 62.100 0.009 0.000 1.123 69 T CB 1.372 70.215 68.868 -0.041 0.000 0.902 69 T HN -0.113 nan 8.240 nan 0.000 0.528 70 K N 2.785 123.246 120.400 0.102 0.000 2.382 70 K HA 0.260 4.559 4.320 -0.034 0.000 0.275 70 K C -0.449 176.317 176.600 0.277 0.000 1.009 70 K CA -0.165 56.198 56.287 0.127 0.000 0.970 70 K CB 0.967 33.505 32.500 0.064 0.000 0.934 70 K HN 0.601 nan 8.250 nan 0.000 0.479 71 W N 1.763 123.030 121.300 -0.055 0.000 3.153 71 W HA 0.080 4.721 4.660 -0.032 0.000 0.316 71 W C -1.363 175.105 176.519 -0.085 0.000 1.255 71 W CA -0.783 56.526 57.345 -0.062 0.000 1.192 71 W CB 1.520 30.948 29.460 -0.053 0.000 1.400 71 W HN 0.504 nan 8.180 nan 0.000 0.568 72 N N 4.313 122.663 118.700 -0.584 0.000 2.420 72 N HA 0.185 4.905 4.740 -0.034 0.000 0.262 72 N C -1.373 174.027 175.510 -0.183 0.000 1.144 72 N CA -1.353 51.464 53.050 -0.388 0.000 0.952 72 N CB 1.560 39.737 38.487 -0.517 0.000 1.081 72 N HN 0.037 nan 8.380 nan 0.000 0.480 73 P HA 0.041 nan 4.420 nan 0.000 0.231 73 P C 0.405 177.654 177.300 -0.085 0.000 1.168 73 P CA 0.759 63.774 63.100 -0.142 0.000 0.779 73 P CB 0.028 31.542 31.700 -0.310 0.000 0.844 74 A N 0.376 123.142 122.820 -0.088 0.000 5.584 74 A HA -0.286 4.014 4.320 -0.034 0.000 0.303 74 A C 1.832 179.409 177.584 -0.012 0.000 1.923 74 A CA 1.880 53.875 52.037 -0.070 0.000 0.717 74 A CB -2.436 16.510 19.000 -0.091 0.000 1.281 74 A HN 0.193 nan 8.150 nan 0.000 0.379 75 S N 0.062 115.771 115.700 0.014 0.000 2.595 75 S HA -0.012 4.438 4.470 -0.034 0.000 0.235 75 S C 1.627 176.275 174.600 0.080 0.000 0.974 75 S CA 1.511 59.741 58.200 0.051 0.000 0.942 75 S CB -0.460 62.786 63.200 0.076 0.000 0.766 75 S HN 0.470 nan 8.310 nan 0.000 0.536 76 M N 0.705 120.343 119.600 0.063 0.000 2.374 76 M HA -0.086 4.374 4.480 -0.034 0.000 0.264 76 M C 2.008 178.450 176.300 0.238 0.000 1.067 76 M CA 0.932 56.297 55.300 0.108 0.000 1.103 76 M CB -0.869 31.700 32.600 -0.052 0.000 1.402 76 M HN 0.235 nan 8.290 nan 0.000 0.444 77 T N 0.883 115.547 114.554 0.184 0.000 2.737 77 T HA -0.171 4.159 4.350 -0.034 0.000 0.269 77 T C 1.605 176.410 174.700 0.174 0.000 1.040 77 T CA 1.257 63.537 62.100 0.301 0.000 1.142 77 T CB -0.207 68.789 68.868 0.212 0.000 0.861 77 T HN 0.451 nan 8.240 nan 0.000 0.456 78 K N 0.552 121.017 120.400 0.108 0.000 2.360 78 K HA 0.002 4.302 4.320 -0.034 0.000 0.201 78 K C 2.055 178.691 176.600 0.061 0.000 1.046 78 K CA 0.491 56.806 56.287 0.047 0.000 0.945 78 K CB -0.278 32.230 32.500 0.014 0.000 0.750 78 K HN 0.209 nan 8.250 nan 0.000 0.464 79 L N 0.848 122.149 121.223 0.130 0.000 2.093 79 L HA -0.136 4.184 4.340 -0.034 0.000 0.208 79 L C 2.247 179.160 176.870 0.073 0.000 1.085 79 L CA 1.491 56.392 54.840 0.102 0.000 0.755 79 L CB -0.327 41.822 42.059 0.151 0.000 0.904 79 L HN 0.118 nan 8.230 nan 0.000 0.435 80 M N -1.066 118.567 119.600 0.054 0.000 2.117 80 M HA -0.150 4.310 4.480 -0.034 0.000 0.262 80 M C 2.047 178.357 176.300 0.017 0.000 1.065 80 M CA 2.282 57.573 55.300 -0.015 0.000 1.114 80 M CB -0.916 31.499 32.600 -0.308 0.000 1.361 80 M HN 0.244 nan 8.290 nan 0.000 0.408 81 T N 0.727 115.303 114.554 0.036 0.000 2.708 81 T HA -0.129 4.201 4.350 -0.034 0.000 0.266 81 T C 1.793 176.556 174.700 0.106 0.000 1.037 81 T CA 2.069 64.274 62.100 0.174 0.000 1.146 81 T CB -0.238 68.672 68.868 0.070 0.000 0.865 81 T HN 0.457 nan 8.240 nan 0.000 0.435 82 M N -0.095 119.527 119.600 0.037 0.000 2.117 82 M HA -0.078 4.382 4.480 -0.034 0.000 0.262 82 M C 2.217 178.563 176.300 0.077 0.000 1.065 82 M CA 1.616 56.914 55.300 -0.002 0.000 1.114 82 M CB -0.552 32.031 32.600 -0.029 0.000 1.361 82 M HN 0.255 nan 8.290 nan 0.000 0.408 83 Y N 1.641 121.923 120.300 -0.031 0.000 2.114 83 Y HA -0.229 4.302 4.550 -0.031 0.000 0.282 83 Y C 1.843 177.732 175.900 -0.017 0.000 1.165 83 Y CA 1.687 59.772 58.100 -0.026 0.000 1.148 83 Y CB -0.631 37.799 38.460 -0.051 0.000 0.972 83 Y HN 0.099 nan 8.280 nan 0.000 0.504 84 L N -0.954 120.176 121.223 -0.155 0.000 2.156 84 L HA -0.177 4.142 4.340 -0.034 0.000 0.208 84 L C 2.328 179.157 176.870 -0.068 0.000 1.095 84 L CA 1.580 56.261 54.840 -0.265 0.000 0.770 84 L CB -0.798 41.120 42.059 -0.235 0.000 0.914 84 L HN 0.183 nan 8.230 nan 0.000 0.439 85 T N 0.209 114.776 114.554 0.021 0.000 2.737 85 T HA -0.126 4.204 4.350 -0.034 0.000 0.265 85 T C 1.939 176.625 174.700 -0.022 0.000 1.038 85 T CA 1.183 63.280 62.100 -0.005 0.000 1.144 85 T CB -0.184 68.649 68.868 -0.060 0.000 0.866 85 T HN 0.190 nan 8.240 nan 0.000 0.434 86 L N 0.700 121.918 121.223 -0.008 0.000 2.201 86 L HA -0.031 4.289 4.340 -0.034 0.000 0.212 86 L C 2.729 179.606 176.870 0.011 0.000 1.105 86 L CA 1.149 56.007 54.840 0.030 0.000 0.775 86 L CB -0.444 41.672 42.059 0.094 0.000 0.913 86 L HN 0.358 nan 8.230 nan 0.000 0.440 87 E N 0.652 120.818 120.200 -0.057 0.000 2.077 87 E HA -0.244 4.085 4.350 -0.034 0.000 0.193 87 E C 2.250 178.814 176.600 -0.059 0.000 0.989 87 E CA 1.209 57.552 56.400 -0.095 0.000 0.800 87 E CB 0.015 29.556 29.700 -0.266 0.000 0.746 87 E HN 0.442 nan 8.360 nan 0.000 0.452 88 A N 0.530 123.317 122.820 -0.054 0.000 1.902 88 A HA -0.138 4.162 4.320 -0.034 0.000 0.217 88 A C 2.399 179.977 177.584 -0.009 0.000 1.181 88 A CA 1.469 53.490 52.037 -0.027 0.000 0.623 88 A CB -0.650 18.343 19.000 -0.012 0.000 0.818 88 A HN 0.238 nan 8.150 nan 0.000 0.443 89 V N 0.913 120.827 119.914 0.000 0.000 2.343 89 V HA -0.250 3.850 4.120 -0.034 0.000 0.247 89 V C 2.275 178.381 176.094 0.020 0.000 1.051 89 V CA 2.113 64.423 62.300 0.017 0.000 1.036 89 V CB -0.974 30.870 31.823 0.035 0.000 0.654 89 V HN 0.544 nan 8.190 nan 0.000 0.451 90 N N 0.427 119.139 118.700 0.020 0.000 2.149 90 N HA -0.162 4.558 4.740 -0.034 0.000 0.188 90 N C 1.729 177.247 175.510 0.012 0.000 1.019 90 N CA 1.260 54.324 53.050 0.023 0.000 0.857 90 N CB -0.294 38.209 38.487 0.027 0.000 0.997 90 N HN 0.504 nan 8.380 nan 0.000 0.426 91 K N -0.389 120.012 120.400 0.001 0.000 2.486 91 K HA 0.088 4.388 4.320 -0.034 0.000 0.194 91 K C 0.821 177.422 176.600 0.002 0.000 1.033 91 K CA 0.477 56.762 56.287 -0.002 0.000 1.004 91 K CB 0.149 32.641 32.500 -0.013 0.000 0.798 91 K HN 0.260 nan 8.250 nan 0.000 0.495 92 G N 1.469 110.272 108.800 0.006 0.000 2.143 92 G HA2 -0.323 3.617 3.960 -0.034 0.000 0.249 92 G HA3 -0.323 3.617 3.960 -0.034 0.000 0.249 92 G C 0.570 175.473 174.900 0.005 0.000 0.981 92 G CA 0.401 45.506 45.100 0.007 0.000 0.665 92 G HN 0.410 nan 8.290 nan 0.000 0.528 93 Q N -1.492 118.309 119.800 0.002 0.000 2.389 93 Q HA 0.482 4.802 4.340 -0.034 0.000 0.204 93 Q C 0.772 176.773 176.000 0.002 0.000 0.944 93 Q CA 0.852 56.656 55.803 0.001 0.000 0.908 93 Q CB 0.463 29.200 28.738 -0.003 0.000 1.002 93 Q HN 0.562 nan 8.270 nan 0.000 0.493 94 L N -1.414 119.812 121.223 0.004 0.000 2.540 94 L HA 0.474 4.794 4.340 -0.034 0.000 0.256 94 L C -1.564 175.314 176.870 0.012 0.000 1.001 94 L CA -0.502 54.340 54.840 0.004 0.000 0.843 94 L CB 2.497 44.553 42.059 -0.004 0.000 1.436 94 L HN -0.205 nan 8.230 nan 0.000 0.410 95 S N 1.861 117.570 115.700 0.016 0.000 2.536 95 S HA 0.518 4.968 4.470 -0.034 0.000 0.298 95 S C 0.927 175.550 174.600 0.037 0.000 1.083 95 S CA -0.678 57.538 58.200 0.027 0.000 0.995 95 S CB 1.092 64.308 63.200 0.026 0.000 1.058 95 S HN 0.702 nan 8.310 nan 0.000 0.488 96 L N 2.215 123.473 121.223 0.058 0.000 2.261 96 L HA -0.062 4.258 4.340 -0.034 0.000 0.216 96 L C 1.110 178.026 176.870 0.078 0.000 1.114 96 L CA 1.053 55.945 54.840 0.086 0.000 0.777 96 L CB -0.247 41.897 42.059 0.142 0.000 0.910 96 L HN 0.670 nan 8.230 nan 0.000 0.440 97 D N -1.108 119.327 120.400 0.059 0.000 2.350 97 D HA 0.010 4.630 4.640 -0.034 0.000 0.213 97 D C 0.363 176.691 176.300 0.046 0.000 1.031 97 D CA 0.242 54.273 54.000 0.052 0.000 0.861 97 D CB 0.026 40.849 40.800 0.038 0.000 0.926 97 D HN 0.240 nan 8.370 nan 0.000 0.520 98 D N 1.237 121.661 120.400 0.039 0.000 2.400 98 D HA 0.067 4.687 4.640 -0.034 0.000 0.238 98 D C 0.980 177.308 176.300 0.047 0.000 1.157 98 D CA 0.606 54.626 54.000 0.034 0.000 0.889 98 D CB 0.992 41.804 40.800 0.021 0.000 1.199 98 D HN 0.066 nan 8.370 nan 0.000 0.436 99 T N -2.631 111.953 114.554 0.049 0.000 2.930 99 T HA 0.687 5.016 4.350 -0.034 0.000 0.290 99 T C -0.482 174.255 174.700 0.063 0.000 1.052 99 T CA -0.864 61.281 62.100 0.074 0.000 1.017 99 T CB 1.339 70.255 68.868 0.081 0.000 1.137 99 T HN 0.038 nan 8.240 nan 0.000 0.511 100 V N 1.479 121.448 119.914 0.091 0.000 2.531 100 V HA 0.493 4.593 4.120 -0.034 0.000 0.301 100 V C -0.038 176.117 176.094 0.102 0.000 1.034 100 V CA -0.764 61.571 62.300 0.059 0.000 0.865 100 V CB 2.034 33.860 31.823 0.006 0.000 0.995 100 V HN 1.153 nan 8.190 nan 0.000 0.424 101 T N 6.594 121.193 114.554 0.075 0.000 2.743 101 T HA 0.429 4.759 4.350 -0.034 0.000 0.293 101 T C 0.208 174.952 174.700 0.073 0.000 0.945 101 T CA -0.496 61.662 62.100 0.096 0.000 1.030 101 T CB 0.556 69.467 68.868 0.072 0.000 0.912 101 T HN 0.381 nan 8.240 nan 0.000 0.483 102 M N 3.725 123.385 119.600 0.101 0.000 2.248 102 M HA 0.271 4.731 4.480 -0.034 0.000 0.337 102 M C 1.014 177.349 176.300 0.059 0.000 1.121 102 M CA -0.058 55.274 55.300 0.054 0.000 1.155 102 M CB -0.076 32.566 32.600 0.069 0.000 1.514 102 M HN 0.810 nan 8.290 nan 0.000 0.452 103 T N -1.641 112.935 114.554 0.037 0.000 2.773 103 T HA 0.415 4.745 4.350 -0.034 0.000 0.278 103 T C 0.813 175.552 174.700 0.065 0.000 1.011 103 T CA -0.821 61.307 62.100 0.047 0.000 1.014 103 T CB 1.065 69.955 68.868 0.036 0.000 1.293 103 T HN 0.643 nan 8.240 nan 0.000 0.554 104 N N -0.087 118.657 118.700 0.073 0.000 2.205 104 N HA -0.121 4.598 4.740 -0.034 0.000 0.186 104 N C 1.927 177.512 175.510 0.125 0.000 1.015 104 N CA 0.905 54.022 53.050 0.112 0.000 0.862 104 N CB -0.116 38.426 38.487 0.092 0.000 0.986 104 N HN 0.596 nan 8.380 nan 0.000 0.429 105 K N 1.523 121.974 120.400 0.085 0.000 2.009 105 K HA -0.195 4.104 4.320 -0.034 0.000 0.210 105 K C 1.399 177.962 176.600 -0.061 0.000 1.049 105 K CA 1.501 57.836 56.287 0.080 0.000 0.929 105 K CB 0.120 32.670 32.500 0.084 0.000 0.714 105 K HN 0.022 nan 8.250 nan 0.000 0.440 106 E N -0.330 119.813 120.200 -0.095 0.000 2.150 106 E HA -0.181 4.149 4.350 -0.034 0.000 0.193 106 E C 1.648 178.130 176.600 -0.198 0.000 0.985 106 E CA 1.067 57.342 56.400 -0.209 0.000 0.814 106 E CB -0.348 29.235 29.700 -0.196 0.000 0.752 106 E HN 0.419 nan 8.360 nan 0.000 0.466 107 Y N 0.616 120.817 120.300 -0.166 0.000 2.181 107 Y HA -0.153 4.377 4.550 -0.033 0.000 0.288 107 Y C 1.782 177.598 175.900 -0.140 0.000 1.146 107 Y CA 1.391 59.392 58.100 -0.164 0.000 1.164 107 Y CB -0.110 38.295 38.460 -0.092 0.000 0.982 107 Y HN -0.008 nan 8.280 nan 0.000 0.515 108 I N -0.506 120.003 120.570 -0.102 0.000 2.252 108 I HA -0.353 3.796 4.170 -0.034 0.000 0.245 108 I C 2.398 178.376 176.117 -0.231 0.000 1.102 108 I CA 1.521 62.762 61.300 -0.099 0.000 1.385 108 I CB -0.340 37.761 38.000 0.168 0.000 1.064 108 I HN 0.278 nan 8.210 nan 0.000 0.414 109 M N 0.215 119.544 119.600 -0.452 0.000 2.117 109 M HA -0.187 4.272 4.480 -0.034 0.000 0.262 109 M C 2.424 178.474 176.300 -0.417 0.000 1.065 109 M CA 2.074 56.982 55.300 -0.653 0.000 1.114 109 M CB -0.475 31.623 32.600 -0.837 0.000 1.361 109 M HN 0.338 nan 8.290 nan 0.000 0.408 110 S N -0.903 114.540 115.700 -0.427 0.000 2.555 110 S HA -0.044 4.405 4.470 -0.034 0.000 0.230 110 S C 1.327 175.699 174.600 -0.380 0.000 0.978 110 S CA 1.119 59.081 58.200 -0.398 0.000 0.934 110 S CB -0.784 62.157 63.200 -0.432 0.000 0.766 110 S HN 0.561 nan 8.310 nan 0.000 0.533 111 T N -0.796 113.521 114.554 -0.396 0.000 3.200 111 T HA 0.449 4.778 4.350 -0.034 0.000 0.284 111 T C 0.160 174.762 174.700 -0.162 0.000 1.009 111 T CA -0.626 61.289 62.100 -0.310 0.000 0.907 111 T CB -0.461 68.134 68.868 -0.454 0.000 1.120 111 T HN 0.263 nan 8.240 nan 0.000 0.534 112 L N 2.629 123.774 121.223 -0.129 0.000 2.559 112 L HA 0.242 4.562 4.340 -0.034 0.000 0.274 112 L C -2.074 174.770 176.870 -0.044 0.000 1.205 112 L CA -1.674 53.136 54.840 -0.050 0.000 0.907 112 L CB -0.073 41.970 42.059 -0.027 0.000 1.153 112 L HN 0.023 nan 8.230 nan 0.000 0.490 113 P HA -0.035 nan 4.420 nan 0.000 0.264 113 P C 0.088 177.378 177.300 -0.016 0.000 1.183 113 P CA 0.246 63.336 63.100 -0.016 0.000 0.763 113 P CB 0.385 32.082 31.700 -0.006 0.000 0.807 114 E N -0.919 119.273 120.200 -0.012 0.000 3.799 114 E HA -0.217 4.113 4.350 -0.034 0.000 0.320 114 E C -0.321 176.271 176.600 -0.014 0.000 0.760 114 E CA 0.494 56.891 56.400 -0.006 0.000 1.153 114 E CB -1.534 28.162 29.700 -0.008 0.000 1.589 114 E HN 0.381 nan 8.360 nan 0.000 0.448 115 L N 1.306 122.512 121.223 -0.027 0.000 2.309 115 L HA 0.352 4.672 4.340 -0.034 0.000 0.282 115 L C 0.611 177.463 176.870 -0.031 0.000 1.036 115 L CA -0.740 54.079 54.840 -0.035 0.000 0.806 115 L CB 1.688 43.718 42.059 -0.049 0.000 1.220 115 L HN -0.109 nan 8.230 nan 0.000 0.429 116 S N 2.915 118.605 115.700 -0.017 0.000 2.573 116 S HA 0.114 4.563 4.470 -0.034 0.000 0.297 116 S C -0.104 174.486 174.600 -0.018 0.000 1.280 116 S CA 0.085 58.289 58.200 0.006 0.000 1.061 116 S CB -0.093 63.130 63.200 0.039 0.000 0.812 116 S HN 0.624 nan 8.310 nan 0.000 0.500 117 N N -0.481 118.218 118.700 -0.001 0.000 3.951 117 N HA 0.300 5.020 4.740 -0.034 0.000 0.222 117 N C -1.474 174.041 175.510 0.008 0.000 1.352 117 N CA -0.465 52.556 53.050 -0.050 0.000 0.852 117 N CB 1.827 40.245 38.487 -0.115 0.000 1.444 117 N HN 0.562 nan 8.380 nan 0.000 0.473 118 T N 0.152 114.689 114.554 -0.028 0.000 2.952 118 T HA 0.425 4.755 4.350 -0.034 0.000 0.305 118 T C -1.181 173.471 174.700 -0.080 0.000 1.064 118 T CA -0.562 61.576 62.100 0.065 0.000 1.008 118 T CB 0.793 69.834 68.868 0.288 0.000 1.078 118 T HN 0.310 nan 8.240 nan 0.000 0.459 119 K N 3.390 123.737 120.400 -0.088 0.000 2.451 119 K HA 0.273 4.572 4.320 -0.034 0.000 0.280 119 K C -0.419 175.986 176.600 -0.325 0.000 1.020 119 K CA 0.088 56.190 56.287 -0.308 0.000 1.008 119 K CB 0.349 32.594 32.500 -0.425 0.000 0.917 119 K HN 0.464 nan 8.250 nan 0.000 0.478 120 L N 4.972 125.987 121.223 -0.347 0.000 2.295 120 L HA 0.288 4.607 4.340 -0.034 0.000 0.281 120 L C -0.787 176.054 176.870 -0.049 0.000 1.018 120 L CA -0.897 53.809 54.840 -0.224 0.000 0.841 120 L CB 0.272 42.101 42.059 -0.382 0.000 1.218 120 L HN 0.491 nan 8.230 nan 0.000 0.424 121 Y N 3.595 124.042 120.300 0.245 0.000 2.319 121 Y HA 0.246 4.776 4.550 -0.034 0.000 0.328 121 Y C -1.853 174.119 175.900 0.119 0.000 1.133 121 Y CA -2.408 55.801 58.100 0.183 0.000 1.265 121 Y CB 0.272 38.817 38.460 0.142 0.000 1.218 121 Y HN 0.402 nan 8.280 nan 0.000 0.508 122 P HA 0.023 nan 4.420 nan 0.000 0.264 122 P C 0.784 178.164 177.300 0.135 0.000 1.183 122 P CA 1.860 65.033 63.100 0.122 0.000 0.763 122 P CB 0.534 32.267 31.700 0.055 0.000 0.807 123 G N 1.693 110.566 108.800 0.121 0.000 2.258 123 G HA2 -0.233 3.706 3.960 -0.034 0.000 0.233 123 G HA3 -0.233 3.706 3.960 -0.034 0.000 0.233 123 G C 0.140 175.131 174.900 0.152 0.000 1.006 123 G CA -0.373 44.794 45.100 0.113 0.000 0.620 123 G HN 0.568 nan 8.290 nan 0.000 0.511 124 Q N 0.145 120.082 119.800 0.227 0.000 2.392 124 Q HA 0.506 4.826 4.340 -0.034 0.000 0.262 124 Q C -0.227 175.951 176.000 0.296 0.000 1.003 124 Q CA 0.097 56.069 55.803 0.282 0.000 0.888 124 Q CB 1.962 30.957 28.738 0.428 0.000 1.260 124 Q HN 0.235 nan 8.270 nan 0.000 0.435 125 V N 2.363 122.427 119.914 0.249 0.000 2.378 125 V HA 0.302 4.402 4.120 -0.034 0.000 0.288 125 V C -1.137 175.096 176.094 0.230 0.000 1.016 125 V CA -0.727 61.708 62.300 0.224 0.000 0.840 125 V CB 0.450 32.350 31.823 0.127 0.000 0.994 125 V HN 0.655 nan 8.190 nan 0.000 0.431 126 W N 2.813 124.150 121.300 0.063 0.000 2.632 126 W HA 0.640 5.279 4.660 -0.034 0.000 0.328 126 W C 0.720 177.268 176.519 0.048 0.000 1.044 126 W CA -0.510 56.873 57.345 0.062 0.000 1.225 126 W CB 1.934 31.333 29.460 -0.102 0.000 1.396 126 W HN 0.643 nan 8.180 nan 0.000 0.499 127 T N 0.222 114.935 114.554 0.264 0.000 2.874 127 T HA 0.236 4.566 4.350 -0.034 0.000 0.281 127 T C 1.209 175.998 174.700 0.148 0.000 0.994 127 T CA -0.653 61.544 62.100 0.162 0.000 1.015 127 T CB 1.004 69.945 68.868 0.122 0.000 1.028 127 T HN 0.272 nan 8.240 nan 0.000 0.523 128 I N 1.133 121.750 120.570 0.078 0.000 2.163 128 I HA -0.165 3.984 4.170 -0.034 0.000 0.243 128 I C 2.989 179.106 176.117 -0.001 0.000 1.085 128 I CA 1.879 63.187 61.300 0.014 0.000 1.347 128 I CB -2.106 35.891 38.000 -0.004 0.000 1.044 128 I HN 0.910 nan 8.210 nan 0.000 0.408 129 A N 0.681 123.553 122.820 0.087 0.000 1.892 129 A HA -0.242 4.058 4.320 -0.034 0.000 0.218 129 A C 2.009 179.703 177.584 0.183 0.000 1.188 129 A CA 2.181 54.334 52.037 0.194 0.000 0.631 129 A CB -0.687 18.530 19.000 0.361 0.000 0.822 129 A HN 0.397 nan 8.150 nan 0.000 0.447 130 D N -0.245 120.283 120.400 0.214 0.000 2.178 130 D HA -0.053 4.567 4.640 -0.034 0.000 0.202 130 D C 1.928 178.383 176.300 0.258 0.000 0.974 130 D CA 0.806 54.971 54.000 0.274 0.000 0.841 130 D CB -0.245 40.743 40.800 0.312 0.000 0.953 130 D HN 0.469 nan 8.370 nan 0.000 0.478 131 L N 0.242 121.563 121.223 0.163 0.000 2.093 131 L HA -0.108 4.212 4.340 -0.034 0.000 0.208 131 L C 2.518 179.283 176.870 -0.176 0.000 1.085 131 L CA 0.522 55.333 54.840 -0.050 0.000 0.755 131 L CB -0.264 41.725 42.059 -0.117 0.000 0.904 131 L HN 0.011 nan 8.230 nan 0.000 0.435 132 L N -0.687 120.376 121.223 -0.266 0.000 2.083 132 L HA -0.236 4.083 4.340 -0.034 0.000 0.209 132 L C 2.692 179.341 176.870 -0.368 0.000 1.083 132 L CA 0.970 55.522 54.840 -0.480 0.000 0.752 132 L CB -0.319 41.094 42.059 -1.077 0.000 0.899 132 L HN 0.289 nan 8.230 nan 0.000 0.433 133 Q N 0.736 120.433 119.800 -0.172 0.000 2.079 133 Q HA -0.189 4.131 4.340 -0.034 0.000 0.200 133 Q C 2.014 177.955 176.000 -0.098 0.000 0.974 133 Q CA 1.802 57.628 55.803 0.038 0.000 0.840 133 Q CB -0.236 28.620 28.738 0.196 0.000 0.898 133 Q HN 0.706 nan 8.270 nan 0.000 0.430 134 I N -3.338 117.128 120.570 -0.173 0.000 2.761 134 I HA -0.009 4.140 4.170 -0.034 0.000 0.261 134 I C 1.605 177.580 176.117 -0.237 0.000 1.198 134 I CA 1.053 62.149 61.300 -0.340 0.000 1.482 134 I CB -0.528 37.198 38.000 -0.457 0.000 1.100 134 I HN -0.078 nan 8.210 nan 0.000 0.445 135 T N 1.235 115.669 114.554 -0.201 0.000 2.708 135 T HA -0.159 4.171 4.350 -0.034 0.000 0.266 135 T C 2.011 176.644 174.700 -0.111 0.000 1.037 135 T CA 1.974 63.978 62.100 -0.161 0.000 1.146 135 T CB -0.263 68.500 68.868 -0.176 0.000 0.865 135 T HN 0.368 nan 8.240 nan 0.000 0.435 136 V N 0.652 120.499 119.914 -0.111 0.000 2.446 136 V HA -0.054 4.046 4.120 -0.034 0.000 0.244 136 V C 2.353 178.360 176.094 -0.144 0.000 1.039 136 V CA 1.956 64.204 62.300 -0.086 0.000 1.045 136 V CB -0.446 31.349 31.823 -0.047 0.000 0.681 136 V HN 0.419 nan 8.190 nan 0.000 0.459 137 S N 0.740 116.346 115.700 -0.156 0.000 2.406 137 S HA -0.106 4.344 4.470 -0.034 0.000 0.228 137 S C 1.699 176.186 174.600 -0.189 0.000 1.020 137 S CA 1.723 59.795 58.200 -0.212 0.000 0.965 137 S CB -0.382 62.764 63.200 -0.089 0.000 0.798 137 S HN 0.788 nan 8.310 nan 0.000 0.488 138 N N 0.415 119.085 118.700 -0.049 0.000 2.205 138 N HA 0.097 4.817 4.740 -0.034 0.000 0.201 138 N C -0.250 175.412 175.510 0.253 0.000 1.128 138 N CA 0.236 53.408 53.050 0.204 0.000 0.867 138 N CB 0.159 38.665 38.487 0.033 0.000 0.996 138 N HN -0.026 nan 8.380 nan 0.000 0.503 139 S N -0.411 115.378 115.700 0.150 0.000 3.581 139 S HA -0.225 4.225 4.470 -0.034 0.000 0.354 139 S C -0.105 174.510 174.600 0.025 0.000 1.059 139 S CA 0.773 59.044 58.200 0.119 0.000 1.060 139 S CB -2.305 61.035 63.200 0.234 0.000 0.908 139 S HN 0.548 nan 8.310 nan 0.000 0.475 140 S N 1.078 116.747 115.700 -0.052 0.000 2.571 140 S HA 0.120 4.570 4.470 -0.034 0.000 0.297 140 S C 1.418 175.932 174.600 -0.143 0.000 1.234 140 S CA -0.354 57.773 58.200 -0.121 0.000 1.120 140 S CB 0.204 63.274 63.200 -0.217 0.000 0.923 140 S HN 0.491 nan 8.310 nan 0.000 0.504 141 N N 4.499 123.119 118.700 -0.134 0.000 2.171 141 N HA -0.089 4.630 4.740 -0.034 0.000 0.184 141 N C 1.970 177.352 175.510 -0.214 0.000 1.021 141 N CA 1.326 54.288 53.050 -0.146 0.000 0.854 141 N CB -0.418 37.997 38.487 -0.120 0.000 0.994 141 N HN 0.758 nan 8.380 nan 0.000 0.426 142 A N 1.281 123.941 122.820 -0.266 0.000 1.930 142 A HA 0.035 4.335 4.320 -0.034 0.000 0.217 142 A C 2.368 179.744 177.584 -0.347 0.000 1.175 142 A CA 1.691 53.523 52.037 -0.343 0.000 0.627 142 A CB -0.607 18.159 19.000 -0.390 0.000 0.815 142 A HN 0.317 nan 8.150 nan 0.000 0.443 143 A N -0.162 122.452 122.820 -0.344 0.000 1.933 143 A HA 0.191 4.491 4.320 -0.034 0.000 0.218 143 A C 2.455 179.859 177.584 -0.300 0.000 1.175 143 A CA 1.901 53.727 52.037 -0.352 0.000 0.628 143 A CB -0.878 17.909 19.000 -0.354 0.000 0.814 143 A HN 1.005 nan 8.150 nan 0.000 0.444 144 A N -0.234 122.430 122.820 -0.259 0.000 1.933 144 A HA -0.013 4.287 4.320 -0.034 0.000 0.218 144 A C 2.149 179.546 177.584 -0.312 0.000 1.175 144 A CA 1.411 53.298 52.037 -0.251 0.000 0.628 144 A CB -0.534 18.362 19.000 -0.173 0.000 0.814 144 A HN 0.470 nan 8.150 nan 0.000 0.444 145 L N -0.758 120.296 121.223 -0.283 0.000 2.056 145 L HA -0.155 4.164 4.340 -0.034 0.000 0.207 145 L C 2.469 179.154 176.870 -0.308 0.000 1.078 145 L CA 1.206 55.879 54.840 -0.279 0.000 0.749 145 L CB -0.464 41.436 42.059 -0.265 0.000 0.901 145 L HN 0.372 nan 8.230 nan 0.000 0.433 146 I N -0.424 119.961 120.570 -0.308 0.000 2.252 146 I HA -0.300 3.850 4.170 -0.034 0.000 0.245 146 I C 2.409 178.353 176.117 -0.287 0.000 1.102 146 I CA 1.213 62.347 61.300 -0.276 0.000 1.385 146 I CB -0.166 37.664 38.000 -0.284 0.000 1.064 146 I HN 0.195 nan 8.210 nan 0.000 0.414 147 L N 0.455 121.479 121.223 -0.331 0.000 2.046 147 L HA -0.218 4.102 4.340 -0.034 0.000 0.208 147 L C 2.863 179.412 176.870 -0.535 0.000 1.077 147 L CA 1.315 55.943 54.840 -0.353 0.000 0.747 147 L CB -0.751 41.110 42.059 -0.330 0.000 0.896 147 L HN 0.253 nan 8.230 nan 0.000 0.432 148 A N 0.091 122.421 122.820 -0.815 0.000 1.908 148 A HA -0.229 4.070 4.320 -0.034 0.000 0.218 148 A C 2.280 179.527 177.584 -0.563 0.000 1.181 148 A CA 1.727 52.946 52.037 -1.363 0.000 0.627 148 A CB -0.344 17.982 19.000 -1.123 0.000 0.818 148 A HN 0.347 nan 8.150 nan 0.000 0.445 149 K N -0.765 119.433 120.400 -0.337 0.000 2.366 149 K HA -0.006 4.294 4.320 -0.034 0.000 0.198 149 K C 1.401 177.928 176.600 -0.120 0.000 1.044 149 K CA 0.645 56.834 56.287 -0.163 0.000 0.973 149 K CB 0.052 32.480 32.500 -0.121 0.000 0.767 149 K HN 0.260 nan 8.250 nan 0.000 0.475 150 K N 0.465 120.773 120.400 -0.152 0.000 2.262 150 K HA 0.029 4.329 4.320 -0.034 0.000 0.200 150 K C 1.960 178.522 176.600 -0.063 0.000 1.049 150 K CA 0.553 56.783 56.287 -0.094 0.000 0.979 150 K CB 0.191 32.631 32.500 -0.100 0.000 0.773 150 K HN -0.050 nan 8.250 nan 0.000 0.474 151 V N 0.696 120.566 119.914 -0.073 0.000 2.500 151 V HA -0.015 4.085 4.120 -0.034 0.000 0.243 151 V C 0.932 177.077 176.094 0.084 0.000 1.039 151 V CA 0.884 63.201 62.300 0.028 0.000 1.053 151 V CB 0.217 32.127 31.823 0.145 0.000 0.695 151 V HN 0.077 nan 8.190 nan 0.000 0.463 152 S N -0.846 114.918 115.700 0.107 0.000 2.689 152 S HA 0.404 4.853 4.470 -0.034 0.000 0.306 152 S C 0.710 175.341 174.600 0.052 0.000 1.104 152 S CA -0.801 57.467 58.200 0.114 0.000 0.973 152 S CB 1.836 65.167 63.200 0.218 0.000 1.121 152 S HN 0.107 nan 8.310 nan 0.000 0.523 153 K N 1.156 121.584 120.400 0.047 0.000 2.097 153 K HA -0.006 4.294 4.320 -0.034 0.000 0.205 153 K C 0.353 176.970 176.600 0.029 0.000 1.050 153 K CA 1.363 57.667 56.287 0.029 0.000 0.938 153 K CB -0.588 31.928 32.500 0.028 0.000 0.718 153 K HN 0.763 nan 8.250 nan 0.000 0.442 154 N N -2.265 116.465 118.700 0.049 0.000 2.972 154 N HA 0.063 4.783 4.740 -0.034 0.000 0.262 154 N C 0.395 175.951 175.510 0.076 0.000 1.478 154 N CA -0.300 52.779 53.050 0.047 0.000 0.841 154 N CB 0.469 38.986 38.487 0.051 0.000 1.512 154 N HN -0.149 nan 8.380 nan 0.000 0.548 155 T N -3.606 110.990 114.554 0.069 0.000 2.995 155 T HA -0.025 4.305 4.350 -0.034 0.000 0.269 155 T C 1.291 176.083 174.700 0.154 0.000 1.091 155 T CA 1.256 63.413 62.100 0.095 0.000 1.128 155 T CB -0.598 68.298 68.868 0.046 0.000 0.891 155 T HN 0.350 nan 8.240 nan 0.000 0.492 156 S N 1.695 117.488 115.700 0.155 0.000 2.368 156 S HA -0.073 4.376 4.470 -0.034 0.000 0.224 156 S C 1.772 176.498 174.600 0.210 0.000 1.029 156 S CA 1.164 59.501 58.200 0.227 0.000 0.988 156 S CB -0.466 62.849 63.200 0.191 0.000 0.838 156 S HN 0.542 nan 8.310 nan 0.000 0.462 157 D N 0.652 121.141 120.400 0.147 0.000 2.144 157 D HA -0.049 4.571 4.640 -0.034 0.000 0.199 157 D C 1.526 177.881 176.300 0.092 0.000 0.984 157 D CA 0.669 54.734 54.000 0.109 0.000 0.834 157 D CB -0.335 40.517 40.800 0.086 0.000 0.955 157 D HN 0.322 nan 8.370 nan 0.000 0.465 158 F N 1.299 121.234 119.950 -0.025 0.000 2.102 158 F HA -0.212 4.295 4.527 -0.033 0.000 0.298 158 F C 2.230 177.960 175.800 -0.117 0.000 1.105 158 F CA 1.007 58.961 58.000 -0.078 0.000 1.239 158 F CB -0.313 38.629 39.000 -0.098 0.000 0.991 158 F HN -0.207 nan 8.300 nan 0.000 0.474 159 V N 0.279 120.170 119.914 -0.038 0.000 2.407 159 V HA -0.306 3.794 4.120 -0.034 0.000 0.248 159 V C 2.052 178.012 176.094 -0.223 0.000 1.055 159 V CA 2.129 64.264 62.300 -0.275 0.000 1.049 159 V CB -0.745 30.756 31.823 -0.536 0.000 0.662 159 V HN 0.286 nan 8.190 nan 0.000 0.455 160 D N -0.210 120.185 120.400 -0.007 0.000 2.144 160 D HA -0.145 4.475 4.640 -0.034 0.000 0.199 160 D C 1.971 178.227 176.300 -0.073 0.000 0.984 160 D CA 1.012 55.054 54.000 0.071 0.000 0.834 160 D CB -0.221 40.643 40.800 0.107 0.000 0.955 160 D HN 0.311 nan 8.370 nan 0.000 0.465 161 L N 0.350 121.451 121.223 -0.202 0.000 2.046 161 L HA -0.112 4.208 4.340 -0.034 0.000 0.208 161 L C 2.333 178.987 176.870 -0.361 0.000 1.077 161 L CA 1.401 56.059 54.840 -0.303 0.000 0.747 161 L CB -0.386 41.391 42.059 -0.472 0.000 0.896 161 L HN 0.007 nan 8.230 nan 0.000 0.432 162 M N -1.077 118.223 119.600 -0.499 0.000 2.086 162 M HA -0.218 4.241 4.480 -0.034 0.000 0.261 162 M C 1.882 178.141 176.300 -0.069 0.000 1.067 162 M CA 1.665 56.684 55.300 -0.467 0.000 1.116 162 M CB -0.533 31.645 32.600 -0.704 0.000 1.348 162 M HN 0.289 nan 8.290 nan 0.000 0.407 163 N N 0.321 119.036 118.700 0.024 0.000 2.270 163 N HA -0.080 4.639 4.740 -0.034 0.000 0.181 163 N C 1.314 176.875 175.510 0.085 0.000 1.016 163 N CA 0.981 54.122 53.050 0.151 0.000 0.870 163 N CB -0.536 38.048 38.487 0.161 0.000 0.979 163 N HN 0.345 nan 8.380 nan 0.000 0.431 164 N N 1.221 119.930 118.700 0.015 0.000 2.188 164 N HA -0.130 4.590 4.740 -0.034 0.000 0.184 164 N C 1.708 177.207 175.510 -0.017 0.000 1.018 164 N CA 0.850 53.898 53.050 -0.002 0.000 0.858 164 N CB -0.175 38.292 38.487 -0.034 0.000 0.989 164 N HN 0.206 nan 8.380 nan 0.000 0.426 165 K N 1.443 121.814 120.400 -0.047 0.000 2.026 165 K HA 0.077 4.376 4.320 -0.034 0.000 0.208 165 K C 1.792 178.399 176.600 0.013 0.000 1.048 165 K CA 1.376 57.636 56.287 -0.044 0.000 0.929 165 K CB -0.672 31.776 32.500 -0.087 0.000 0.713 165 K HN 0.069 nan 8.250 nan 0.000 0.439 166 A N 1.070 123.942 122.820 0.086 0.000 1.908 166 A HA -0.239 4.061 4.320 -0.034 0.000 0.218 166 A C 2.186 179.801 177.584 0.052 0.000 1.181 166 A CA 2.157 54.261 52.037 0.112 0.000 0.627 166 A CB -0.646 18.468 19.000 0.189 0.000 0.818 166 A HN 0.469 nan 8.150 nan 0.000 0.445 167 K N -0.464 119.965 120.400 0.048 0.000 2.057 167 K HA -0.027 4.273 4.320 -0.034 0.000 0.206 167 K C 2.103 178.709 176.600 0.009 0.000 1.050 167 K CA 1.158 57.464 56.287 0.032 0.000 0.935 167 K CB -0.330 32.191 32.500 0.036 0.000 0.715 167 K HN 0.350 nan 8.250 nan 0.000 0.439 168 A N 1.566 124.381 122.820 -0.008 0.000 2.019 168 A HA -0.076 4.223 4.320 -0.034 0.000 0.219 168 A C 1.926 179.480 177.584 -0.051 0.000 1.164 168 A CA 1.444 53.465 52.037 -0.026 0.000 0.644 168 A CB -0.629 18.350 19.000 -0.036 0.000 0.805 168 A HN 0.599 nan 8.150 nan 0.000 0.449 169 I N -5.469 115.049 120.570 -0.087 0.000 3.928 169 I HA 0.510 4.660 4.170 -0.034 0.000 0.335 169 I C 1.049 177.160 176.117 -0.010 0.000 1.325 169 I CA 0.560 61.766 61.300 -0.157 0.000 1.107 169 I CB 0.077 37.763 38.000 -0.525 0.000 1.014 169 I HN 0.318 nan 8.210 nan 0.000 0.400 170 G N 2.223 111.033 108.800 0.016 0.000 2.132 170 G HA2 -0.254 3.686 3.960 -0.034 0.000 0.234 170 G HA3 -0.254 3.686 3.960 -0.034 0.000 0.234 170 G C 0.166 175.097 174.900 0.053 0.000 0.989 170 G CA 0.065 45.194 45.100 0.049 0.000 0.676 170 G HN 0.429 nan 8.290 nan 0.000 0.522 171 M N 0.847 120.474 119.600 0.045 0.000 3.436 171 M HA 0.233 4.693 4.480 -0.034 0.000 0.240 171 M C 1.488 177.812 176.300 0.040 0.000 1.469 171 M CA 0.169 55.499 55.300 0.051 0.000 1.622 171 M CB 0.060 32.697 32.600 0.061 0.000 1.098 171 M HN 0.124 nan 8.290 nan 0.000 0.568 172 K N 0.468 120.890 120.400 0.038 0.000 2.439 172 K HA -0.007 4.293 4.320 -0.034 0.000 0.197 172 K C 0.528 177.140 176.600 0.020 0.000 1.041 172 K CA 0.629 56.934 56.287 0.029 0.000 0.970 172 K CB 0.111 32.628 32.500 0.027 0.000 0.773 172 K HN 0.518 nan 8.250 nan 0.000 0.479 173 N N 0.960 119.671 118.700 0.019 0.000 2.338 173 N HA 0.063 4.783 4.740 -0.034 0.000 0.251 173 N C -0.917 174.588 175.510 -0.008 0.000 1.199 173 N CA 0.183 53.238 53.050 0.009 0.000 0.879 173 N CB 1.386 39.884 38.487 0.017 0.000 1.159 173 N HN -0.068 nan 8.380 nan 0.000 0.514 174 T N -0.228 114.310 114.554 -0.027 0.000 2.856 174 T HA 0.309 4.639 4.350 -0.034 0.000 0.283 174 T C -1.166 173.452 174.700 -0.136 0.000 1.008 174 T CA -0.272 61.750 62.100 -0.130 0.000 0.997 174 T CB 2.072 70.844 68.868 -0.161 0.000 0.992 174 T HN 0.193 nan 8.240 nan 0.000 0.454 175 H N 1.442 120.278 119.070 -0.390 0.000 2.966 175 H HA 0.557 5.092 4.556 -0.035 0.000 0.347 175 H C -1.837 173.245 175.328 -0.410 0.000 1.048 175 H CA -0.823 55.057 56.048 -0.280 0.000 1.295 175 H CB 0.494 30.196 29.762 -0.100 0.000 1.744 175 H HN 0.420 nan 8.280 nan 0.000 0.513 176 F N 3.850 123.480 119.950 -0.533 0.000 2.470 176 F HA 0.343 4.850 4.527 -0.034 0.000 0.329 176 F C 1.090 176.485 175.800 -0.676 0.000 1.072 176 F CA -0.268 57.470 58.000 -0.436 0.000 0.989 176 F CB 1.886 40.701 39.000 -0.308 0.000 1.193 176 F HN 0.451 nan 8.300 nan 0.000 0.481 177 V N -1.448 118.337 119.914 -0.216 0.000 3.411 177 V HA 0.432 4.532 4.120 -0.034 0.000 0.287 177 V C -0.714 175.252 176.094 -0.213 0.000 1.543 177 V CA 0.097 62.240 62.300 -0.262 0.000 1.028 177 V CB -0.449 31.387 31.823 0.022 0.000 0.840 177 V HN 0.856 nan 8.190 nan 0.000 0.435 178 N N -1.537 117.087 118.700 -0.127 0.000 3.227 178 N HA 0.504 5.223 4.740 -0.034 0.000 0.241 178 N C -3.175 172.320 175.510 -0.025 0.000 1.480 178 N CA -1.035 51.976 53.050 -0.065 0.000 0.886 178 N CB 0.781 39.263 38.487 -0.010 0.000 1.406 178 N HN -0.180 nan 8.380 nan 0.000 0.514 179 P HA 0.094 nan 4.420 nan 0.000 0.245 179 P C 0.425 177.713 177.300 -0.020 0.000 1.212 179 P CA 0.982 64.097 63.100 0.025 0.000 0.774 179 P CB 0.233 31.896 31.700 -0.061 0.000 0.999 180 T N -6.122 108.422 114.554 -0.016 0.000 2.964 180 T HA 0.375 4.705 4.350 -0.034 0.000 0.249 180 T C 1.550 176.257 174.700 0.011 0.000 1.000 180 T CA 0.865 62.954 62.100 -0.018 0.000 0.992 180 T CB -0.201 68.638 68.868 -0.049 0.000 1.087 180 T HN 0.117 nan 8.240 nan 0.000 0.489 181 G N 1.527 110.343 108.800 0.028 0.000 2.213 181 G HA2 0.024 3.964 3.960 -0.034 0.000 0.226 181 G HA3 0.024 3.964 3.960 -0.034 0.000 0.226 181 G C 0.422 175.309 174.900 -0.021 0.000 0.992 181 G CA -0.029 45.086 45.100 0.024 0.000 0.632 181 G HN 1.228 nan 8.290 nan 0.000 0.511 182 A N 0.259 123.064 122.820 -0.026 0.000 2.425 182 A HA 0.624 4.924 4.320 -0.034 0.000 0.242 182 A C 0.491 178.054 177.584 -0.036 0.000 1.077 182 A CA 0.388 52.400 52.037 -0.041 0.000 0.781 182 A CB 0.229 19.209 19.000 -0.034 0.000 1.020 182 A HN 0.480 nan 8.150 nan 0.000 0.494 183 E N 0.745 120.916 120.200 -0.049 0.000 2.415 183 E HA 0.004 4.334 4.350 -0.034 0.000 0.262 183 E C 0.870 177.462 176.600 -0.013 0.000 1.038 183 E CA 0.081 56.457 56.400 -0.039 0.000 0.921 183 E CB 0.354 30.024 29.700 -0.049 0.000 0.950 183 E HN 0.598 nan 8.360 nan 0.000 0.438 184 N N 0.947 119.649 118.700 0.003 0.000 2.166 184 N HA -0.161 4.559 4.740 -0.034 0.000 0.186 184 N C 1.448 176.966 175.510 0.013 0.000 1.019 184 N CA 1.368 54.430 53.050 0.021 0.000 0.856 184 N CB -0.252 38.261 38.487 0.043 0.000 0.993 184 N HN 0.498 nan 8.380 nan 0.000 0.426 185 S N 0.641 116.342 115.700 0.001 0.000 2.400 185 S HA -0.083 4.367 4.470 -0.034 0.000 0.232 185 S C 1.780 176.377 174.600 -0.004 0.000 1.025 185 S CA 0.722 58.919 58.200 -0.005 0.000 0.993 185 S CB -0.263 62.929 63.200 -0.013 0.000 0.808 185 S HN 0.306 nan 8.310 nan 0.000 0.478 186 R N 0.653 121.149 120.500 -0.006 0.000 2.235 186 R HA 0.253 4.573 4.340 -0.034 0.000 0.213 186 R C 1.809 178.123 176.300 0.023 0.000 1.059 186 R CA 0.703 56.802 56.100 -0.002 0.000 0.997 186 R CB -0.426 29.863 30.300 -0.018 0.000 0.884 186 R HN 0.444 nan 8.270 nan 0.000 0.462 187 L N 0.245 121.491 121.223 0.039 0.000 2.554 187 L HA 0.024 4.344 4.340 -0.034 0.000 0.226 187 L C 0.863 177.804 176.870 0.118 0.000 1.137 187 L CA 0.336 55.235 54.840 0.099 0.000 0.863 187 L CB -0.285 41.834 42.059 0.100 0.000 0.985 187 L HN 0.176 nan 8.230 nan 0.000 0.451 188 R N -0.894 119.626 120.500 0.033 0.000 3.812 188 R HA -0.361 3.959 4.340 -0.034 0.000 0.448 188 R C 1.661 177.896 176.300 -0.108 0.000 0.241 188 R CA 1.662 57.744 56.100 -0.030 0.000 1.418 188 R CB -1.665 28.616 30.300 -0.033 0.000 0.951 188 R HN 0.154 nan 8.270 nan 0.000 0.584 189 S N -0.168 115.368 115.700 -0.273 0.000 2.507 189 S HA 0.010 4.459 4.470 -0.034 0.000 0.235 189 S C 1.193 175.495 174.600 -0.498 0.000 0.988 189 S CA 1.043 58.989 58.200 -0.424 0.000 0.944 189 S CB -0.110 62.748 63.200 -0.570 0.000 0.762 189 S HN 0.344 nan 8.310 nan 0.000 0.526 190 F N 1.802 121.737 119.950 -0.025 0.000 2.765 190 F HA 0.479 4.986 4.527 -0.034 0.000 0.302 190 F C 1.126 176.915 175.800 -0.018 0.000 1.111 190 F CA -0.446 57.536 58.000 -0.030 0.000 1.359 190 F CB -0.631 38.338 39.000 -0.051 0.000 1.097 190 F HN 0.090 nan 8.300 nan 0.000 0.577 191 A N 1.364 124.232 122.820 0.080 0.000 2.498 191 A HA 0.319 4.619 4.320 -0.034 0.000 0.239 191 A C -2.222 175.413 177.584 0.085 0.000 1.068 191 A CA -1.126 50.957 52.037 0.077 0.000 0.766 191 A CB -0.478 18.553 19.000 0.051 0.000 1.003 191 A HN -0.039 nan 8.150 nan 0.000 0.497 192 P HA 0.145 nan 4.420 nan 0.000 0.267 192 P C 0.952 178.338 177.300 0.143 0.000 1.205 192 P CA 0.050 63.234 63.100 0.140 0.000 0.765 192 P CB 0.585 32.398 31.700 0.188 0.000 0.828 193 T N 2.708 117.320 114.554 0.097 0.000 2.624 193 T HA -0.258 4.071 4.350 -0.034 0.000 0.268 193 T C 1.600 176.328 174.700 0.047 0.000 1.041 193 T CA 1.622 63.756 62.100 0.056 0.000 1.159 193 T CB -0.424 68.465 68.868 0.034 0.000 0.863 193 T HN 0.499 nan 8.240 nan 0.000 0.434 194 K N -0.146 120.287 120.400 0.054 0.000 2.211 194 K HA -0.108 4.192 4.320 -0.034 0.000 0.204 194 K C 1.028 177.496 176.600 -0.221 0.000 1.047 194 K CA 1.309 57.540 56.287 -0.094 0.000 0.935 194 K CB -0.084 32.339 32.500 -0.129 0.000 0.728 194 K HN 0.474 nan 8.250 nan 0.000 0.452 195 Y N 0.370 120.693 120.300 0.039 0.000 2.531 195 Y HA 0.131 4.660 4.550 -0.034 0.000 0.249 195 Y C 1.321 177.243 175.900 0.037 0.000 1.168 195 Y CA -0.370 57.760 58.100 0.050 0.000 1.226 195 Y CB 0.537 39.028 38.460 0.053 0.000 1.177 195 Y HN 0.040 nan 8.280 nan 0.000 0.527 196 K N -0.418 120.060 120.400 0.130 0.000 2.218 196 K HA -0.179 4.121 4.320 -0.034 0.000 0.205 196 K C 0.222 176.856 176.600 0.057 0.000 1.046 196 K CA 2.037 58.372 56.287 0.080 0.000 0.933 196 K CB -0.115 32.410 32.500 0.041 0.000 0.728 196 K HN 0.179 nan 8.250 nan 0.000 0.454 197 D N 1.196 121.624 120.400 0.046 0.000 2.328 197 D HA 0.021 4.641 4.640 -0.034 0.000 0.226 197 D C -0.190 176.139 176.300 0.048 0.000 1.066 197 D CA 0.427 54.444 54.000 0.030 0.000 0.861 197 D CB 0.311 41.115 40.800 0.007 0.000 0.912 197 D HN 0.419 nan 8.370 nan 0.000 0.521 198 Q N 0.304 120.158 119.800 0.091 0.000 2.322 198 Q HA 0.228 4.547 4.340 -0.034 0.000 0.265 198 Q C 0.471 176.523 176.000 0.086 0.000 0.985 198 Q CA -0.362 55.507 55.803 0.110 0.000 0.849 198 Q CB 2.620 31.485 28.738 0.210 0.000 1.274 198 Q HN -0.165 nan 8.270 nan 0.000 0.449 199 E N 2.443 122.673 120.200 0.049 0.000 2.075 199 E HA 0.024 4.354 4.350 -0.034 0.000 0.190 199 E C -0.311 176.292 176.600 0.004 0.000 0.969 199 E CA 0.936 57.347 56.400 0.019 0.000 0.815 199 E CB 0.596 30.292 29.700 -0.007 0.000 0.776 199 E HN 0.359 nan 8.360 nan 0.000 0.457 200 R N 0.020 120.521 120.500 0.001 0.000 2.474 200 R HA 0.459 4.779 4.340 -0.034 0.000 0.295 200 R C -0.706 175.583 176.300 -0.018 0.000 0.980 200 R CA -0.357 55.723 56.100 -0.033 0.000 0.934 200 R CB 1.848 32.108 30.300 -0.066 0.000 1.101 200 R HN -0.021 nan 8.270 nan 0.000 0.469 201 T N 1.882 116.404 114.554 -0.053 0.000 2.837 201 T HA 0.399 4.728 4.350 -0.034 0.000 0.285 201 T C -0.444 174.189 174.700 -0.112 0.000 0.984 201 T CA -0.469 61.592 62.100 -0.065 0.000 1.049 201 T CB 1.266 70.124 68.868 -0.017 0.000 0.947 201 T HN 0.145 nan 8.240 nan 0.000 0.472 202 V N 2.421 122.250 119.914 -0.142 0.000 2.709 202 V HA 0.815 4.915 4.120 -0.034 0.000 0.308 202 V C 0.145 176.147 176.094 -0.154 0.000 1.062 202 V CA -0.601 61.626 62.300 -0.121 0.000 0.901 202 V CB 2.104 33.892 31.823 -0.058 0.000 1.003 202 V HN 1.011 nan 8.190 nan 0.000 0.425 203 T N 1.929 116.436 114.554 -0.079 0.000 2.626 203 T HA 0.759 5.089 4.350 -0.034 0.000 0.299 203 T C -0.784 173.944 174.700 0.048 0.000 1.181 203 T CA 0.403 62.487 62.100 -0.027 0.000 1.053 203 T CB 2.091 70.961 68.868 0.003 0.000 1.566 203 T HN 1.074 nan 8.240 nan 0.000 0.486 204 T N -1.283 113.325 114.554 0.089 0.000 2.865 204 T HA 0.751 5.081 4.350 -0.034 0.000 0.294 204 T C 1.313 176.083 174.700 0.116 0.000 1.119 204 T CA 0.023 62.179 62.100 0.093 0.000 1.007 204 T CB 1.140 70.049 68.868 0.068 0.000 1.225 204 T HN 0.783 nan 8.240 nan 0.000 0.515 205 A N 0.784 123.657 122.820 0.087 0.000 1.902 205 A HA -0.012 4.288 4.320 -0.034 0.000 0.217 205 A C 2.379 180.029 177.584 0.109 0.000 1.181 205 A CA 1.757 53.855 52.037 0.103 0.000 0.623 205 A CB -0.886 18.158 19.000 0.074 0.000 0.818 205 A HN 0.923 nan 8.150 nan 0.000 0.443 206 R N -0.314 120.229 120.500 0.072 0.000 2.073 206 R HA -0.188 4.131 4.340 -0.034 0.000 0.234 206 R C 1.403 177.749 176.300 0.077 0.000 1.134 206 R CA 2.007 58.139 56.100 0.053 0.000 0.952 206 R CB -0.435 29.885 30.300 0.033 0.000 0.850 206 R HN 0.417 nan 8.270 nan 0.000 0.433 207 D N -0.554 119.910 120.400 0.107 0.000 2.144 207 D HA -0.173 4.446 4.640 -0.034 0.000 0.199 207 D C 1.515 177.899 176.300 0.141 0.000 0.984 207 D CA 1.169 55.240 54.000 0.120 0.000 0.834 207 D CB -0.244 40.634 40.800 0.131 0.000 0.955 207 D HN 0.287 nan 8.370 nan 0.000 0.465 208 Y N 0.682 121.008 120.300 0.043 0.000 2.395 208 Y HA 0.095 4.623 4.550 -0.037 0.000 0.293 208 Y C 2.258 178.168 175.900 0.017 0.000 1.123 208 Y CA 0.557 58.686 58.100 0.048 0.000 1.227 208 Y CB -0.269 38.231 38.460 0.068 0.000 1.012 208 Y HN -0.072 nan 8.280 nan 0.000 0.552 209 A N -0.157 122.716 122.820 0.088 0.000 1.929 209 A HA -0.125 4.174 4.320 -0.034 0.000 0.216 209 A C 2.225 179.769 177.584 -0.067 0.000 1.176 209 A CA 1.443 53.477 52.037 -0.004 0.000 0.628 209 A CB -0.895 18.097 19.000 -0.014 0.000 0.816 209 A HN 0.430 nan 8.150 nan 0.000 0.444 210 I N -0.659 119.894 120.570 -0.029 0.000 2.163 210 I HA -0.255 3.895 4.170 -0.034 0.000 0.243 210 I C 2.447 178.596 176.117 0.052 0.000 1.085 210 I CA 1.353 62.665 61.300 0.020 0.000 1.347 210 I CB -0.287 37.768 38.000 0.091 0.000 1.044 210 I HN 0.420 nan 8.210 nan 0.000 0.408 211 L N 0.902 122.076 121.223 -0.081 0.000 2.012 211 L HA -0.259 4.061 4.340 -0.034 0.000 0.210 211 L C 1.951 178.671 176.870 -0.250 0.000 1.073 211 L CA 2.058 56.763 54.840 -0.226 0.000 0.748 211 L CB -0.853 40.915 42.059 -0.485 0.000 0.891 211 L HN 0.182 nan 8.230 nan 0.000 0.431 212 D N -0.328 119.952 120.400 -0.200 0.000 2.104 212 D HA -0.211 4.408 4.640 -0.034 0.000 0.194 212 D C 2.344 178.550 176.300 -0.158 0.000 0.994 212 D CA 1.773 55.672 54.000 -0.169 0.000 0.830 212 D CB -0.339 40.394 40.800 -0.112 0.000 0.959 212 D HN 0.387 nan 8.370 nan 0.000 0.452 213 L N 0.296 121.429 121.223 -0.151 0.000 2.042 213 L HA -0.212 4.107 4.340 -0.034 0.000 0.210 213 L C 2.523 179.297 176.870 -0.161 0.000 1.076 213 L CA 1.220 55.951 54.840 -0.181 0.000 0.749 213 L CB -0.464 41.398 42.059 -0.329 0.000 0.893 213 L HN 0.239 nan 8.230 nan 0.000 0.432 214 H N -1.146 117.857 119.070 -0.110 0.000 2.363 214 H HA -0.077 4.458 4.556 -0.036 0.000 0.301 214 H C 2.428 177.608 175.328 -0.246 0.000 1.074 214 H CA 1.570 57.546 56.048 -0.119 0.000 1.354 214 H CB 0.080 29.764 29.762 -0.130 0.000 1.397 214 H HN 0.155 nan 8.280 nan 0.000 0.516 215 V N 1.536 121.237 119.914 -0.354 0.000 2.343 215 V HA -0.225 3.874 4.120 -0.034 0.000 0.247 215 V C 2.621 178.659 176.094 -0.094 0.000 1.051 215 V CA 1.196 63.288 62.300 -0.347 0.000 1.036 215 V CB -0.364 31.253 31.823 -0.343 0.000 0.654 215 V HN 0.304 nan 8.190 nan 0.000 0.451 216 I N 0.103 120.619 120.570 -0.089 0.000 2.252 216 I HA -0.149 4.001 4.170 -0.034 0.000 0.245 216 I C 2.436 178.545 176.117 -0.014 0.000 1.102 216 I CA 1.591 62.865 61.300 -0.042 0.000 1.385 216 I CB -1.024 36.942 38.000 -0.057 0.000 1.064 216 I HN 0.336 nan 8.210 nan 0.000 0.414 217 K N 1.563 121.951 120.400 -0.019 0.000 2.031 217 K HA -0.132 4.168 4.320 -0.034 0.000 0.205 217 K C 1.893 178.521 176.600 0.046 0.000 1.049 217 K CA 1.607 57.897 56.287 0.005 0.000 0.939 217 K CB -0.086 32.403 32.500 -0.018 0.000 0.717 217 K HN 0.351 nan 8.250 nan 0.000 0.438 218 E N -0.926 119.329 120.200 0.092 0.000 2.216 218 E HA 0.022 4.351 4.350 -0.034 0.000 0.192 218 E C -0.021 176.673 176.600 0.156 0.000 0.973 218 E CA 1.120 57.610 56.400 0.151 0.000 0.851 218 E CB 0.457 30.317 29.700 0.266 0.000 0.804 218 E HN 0.383 nan 8.360 nan 0.000 0.477 219 T N -1.057 113.597 114.554 0.167 0.000 3.514 219 T HA 0.212 4.542 4.350 -0.034 0.000 0.259 219 T C -2.211 172.556 174.700 0.111 0.000 1.466 219 T CA -1.608 60.587 62.100 0.158 0.000 1.562 219 T CB 0.876 69.891 68.868 0.245 0.000 0.924 219 T HN -0.145 nan 8.240 nan 0.000 0.678 220 P HA -0.101 nan 4.420 nan 0.000 0.225 220 P C 1.267 178.602 177.300 0.058 0.000 1.148 220 P CA 0.778 63.908 63.100 0.051 0.000 0.779 220 P CB 0.320 32.039 31.700 0.032 0.000 0.780 221 K N 0.730 121.178 120.400 0.081 0.000 2.360 221 K HA -0.073 4.227 4.320 -0.034 0.000 0.201 221 K C 2.030 178.723 176.600 0.155 0.000 1.046 221 K CA 0.598 56.935 56.287 0.083 0.000 0.945 221 K CB -1.365 31.204 32.500 0.115 0.000 0.750 221 K HN 0.083 nan 8.250 nan 0.000 0.464 222 I N 0.333 121.024 120.570 0.202 0.000 2.335 222 I HA -0.274 3.876 4.170 -0.034 0.000 0.251 222 I C 1.437 177.676 176.117 0.204 0.000 1.129 222 I CA 1.113 62.581 61.300 0.281 0.000 1.402 222 I CB 0.057 38.156 38.000 0.165 0.000 1.069 222 I HN 0.223 nan 8.210 nan 0.000 0.424 223 L N 0.135 121.409 121.223 0.086 0.000 2.131 223 L HA -0.238 4.082 4.340 -0.034 0.000 0.210 223 L C 1.990 178.850 176.870 -0.017 0.000 1.092 223 L CA 1.027 55.886 54.840 0.032 0.000 0.759 223 L CB -0.890 41.172 42.059 0.005 0.000 0.903 223 L HN 0.235 nan 8.230 nan 0.000 0.435 224 D N -0.013 120.328 120.400 -0.099 0.000 2.182 224 D HA -0.182 4.437 4.640 -0.034 0.000 0.201 224 D C 1.998 178.091 176.300 -0.346 0.000 0.986 224 D CA 1.504 55.342 54.000 -0.270 0.000 0.847 224 D CB -0.106 40.423 40.800 -0.451 0.000 0.942 224 D HN 0.277 nan 8.370 nan 0.000 0.467 225 F N 0.568 120.512 119.950 -0.010 0.000 2.220 225 F HA -0.036 4.470 4.527 -0.035 0.000 0.290 225 F C 2.694 178.475 175.800 -0.032 0.000 1.080 225 F CA 1.197 59.186 58.000 -0.018 0.000 1.318 225 F CB -1.084 37.906 39.000 -0.016 0.000 1.063 225 F HN -0.079 nan 8.300 nan 0.000 0.498 226 T N -0.883 113.769 114.554 0.163 0.000 3.007 226 T HA -0.159 4.171 4.350 -0.034 0.000 0.270 226 T C 1.556 176.263 174.700 0.012 0.000 1.107 226 T CA 1.107 63.246 62.100 0.065 0.000 1.118 226 T CB -0.608 68.286 68.868 0.043 0.000 0.889 226 T HN 0.449 nan 8.240 nan 0.000 0.506 227 K N 0.313 120.716 120.400 0.004 0.000 2.426 227 K HA 0.116 4.416 4.320 -0.034 0.000 0.193 227 K C 0.412 177.006 176.600 -0.010 0.000 1.028 227 K CA -0.263 56.017 56.287 -0.011 0.000 1.047 227 K CB 0.125 32.614 32.500 -0.019 0.000 0.821 227 K HN 0.200 nan 8.250 nan 0.000 0.513 228 Q N 1.657 121.452 119.800 -0.007 0.000 2.271 228 Q HA 0.043 4.363 4.340 -0.034 0.000 0.273 228 Q C 0.995 176.998 176.000 0.005 0.000 1.051 228 Q CA 0.272 56.073 55.803 -0.003 0.000 0.901 228 Q CB 1.154 29.896 28.738 0.006 0.000 1.174 228 Q HN 0.342 nan 8.270 nan 0.000 0.385 229 L N 0.796 122.031 121.223 0.020 0.000 2.240 229 L HA 0.055 4.375 4.340 -0.034 0.000 0.211 229 L C 0.813 177.720 176.870 0.062 0.000 1.106 229 L CA 0.793 55.666 54.840 0.055 0.000 0.793 229 L CB 0.218 42.324 42.059 0.079 0.000 0.927 229 L HN 0.633 nan 8.230 nan 0.000 0.446 230 A N 0.005 122.826 122.820 0.001 0.000 3.411 230 A HA 0.357 4.657 4.320 -0.034 0.000 0.238 230 A C -2.612 174.906 177.584 -0.110 0.000 1.140 230 A CA -0.656 51.307 52.037 -0.124 0.000 0.980 230 A CB -0.270 18.634 19.000 -0.160 0.000 1.371 230 A HN -0.112 nan 8.150 nan 0.000 0.700 231 P HA 0.414 nan 4.420 nan 0.000 0.274 231 P C -0.342 177.000 177.300 0.069 0.000 1.231 231 P CA 0.414 63.533 63.100 0.032 0.000 0.790 231 P CB 1.300 33.047 31.700 0.079 0.000 0.951 232 T N 1.310 115.890 114.554 0.044 0.000 2.797 232 T HA 0.536 4.866 4.350 -0.034 0.000 0.279 232 T C -0.369 174.380 174.700 0.082 0.000 0.991 232 T CA -0.184 61.943 62.100 0.045 0.000 0.979 232 T CB 1.019 69.868 68.868 -0.031 0.000 0.943 232 T HN 0.532 nan 8.240 nan 0.000 0.444 233 T N 2.155 116.804 114.554 0.158 0.000 3.012 233 T HA 0.306 4.636 4.350 -0.034 0.000 0.330 233 T C -0.743 173.998 174.700 0.070 0.000 1.321 233 T CA -0.521 61.606 62.100 0.046 0.000 1.067 233 T CB 0.497 69.434 68.868 0.114 0.000 1.235 233 T HN 0.847 nan 8.240 nan 0.000 0.479 234 H N 2.506 121.448 119.070 -0.213 0.000 2.677 234 H HA -0.256 4.280 4.556 -0.034 0.000 0.321 234 H C 1.156 176.490 175.328 0.008 0.000 1.171 234 H CA 1.053 56.999 56.048 -0.170 0.000 1.139 234 H CB -1.675 27.890 29.762 -0.330 0.000 1.515 234 H HN 1.576 nan 8.280 nan 0.000 0.423 235 A N -1.831 121.001 122.820 0.019 0.000 2.979 235 A HA -0.202 4.097 4.320 -0.034 0.000 0.260 235 A C 0.448 178.048 177.584 0.027 0.000 1.282 235 A CA 1.107 53.160 52.037 0.026 0.000 0.971 235 A CB -1.485 17.541 19.000 0.043 0.000 1.124 235 A HN 0.403 nan 8.150 nan 0.000 0.826 236 V N -0.216 119.706 119.914 0.014 0.000 2.789 236 V HA 0.664 4.764 4.120 -0.034 0.000 0.311 236 V C 0.233 176.139 176.094 -0.313 0.000 1.073 236 V CA -0.087 62.110 62.300 -0.171 0.000 0.921 236 V CB 2.161 33.811 31.823 -0.289 0.000 1.009 236 V HN 0.454 nan 8.190 nan 0.000 0.426 237 T N 3.685 118.014 114.554 -0.375 0.000 2.749 237 T HA 0.490 4.819 4.350 -0.034 0.000 0.287 237 T C -0.827 173.540 174.700 -0.555 0.000 0.970 237 T CA 0.014 61.870 62.100 -0.407 0.000 0.980 237 T CB 0.238 68.832 68.868 -0.457 0.000 0.924 237 T HN 0.453 nan 8.240 nan 0.000 0.456 238 Y N 2.998 123.202 120.300 -0.160 0.000 2.751 238 Y HA 0.310 4.840 4.550 -0.034 0.000 0.333 238 Y C 0.070 175.912 175.900 -0.096 0.000 1.122 238 Y CA -1.100 56.974 58.100 -0.044 0.000 1.367 238 Y CB -0.409 38.062 38.460 0.019 0.000 1.242 238 Y HN 0.590 nan 8.280 nan 0.000 0.505 239 Y N 0.688 121.078 120.300 0.149 0.000 2.620 239 Y HA -0.023 4.507 4.550 -0.034 0.000 0.330 239 Y C 1.329 177.295 175.900 0.110 0.000 1.186 239 Y CA 0.179 58.356 58.100 0.128 0.000 1.467 239 Y CB 0.444 38.984 38.460 0.133 0.000 1.262 239 Y HN 0.358 nan 8.280 nan 0.000 0.550 240 T N 4.904 119.556 114.554 0.163 0.000 2.928 240 T HA 0.085 4.414 4.350 -0.034 0.000 0.305 240 T C 0.361 175.051 174.700 -0.017 0.000 1.035 240 T CA -0.369 61.697 62.100 -0.057 0.000 1.145 240 T CB -0.075 68.758 68.868 -0.060 0.000 0.963 240 T HN 0.509 nan 8.240 nan 0.000 0.545 241 F N 2.671 122.581 119.950 -0.067 0.000 2.684 241 F HA 0.458 4.964 4.527 -0.034 0.000 0.298 241 F C 0.634 175.936 175.800 -0.830 0.000 1.120 241 F CA -1.353 56.401 58.000 -0.409 0.000 1.332 241 F CB -0.384 38.487 39.000 -0.215 0.000 0.986 241 F HN 0.348 nan 8.300 nan 0.000 0.524 242 N N 1.426 119.853 118.700 -0.457 0.000 2.767 242 N HA 0.106 4.826 4.740 -0.034 0.000 0.238 242 N C 0.235 175.654 175.510 -0.150 0.000 1.083 242 N CA -0.681 52.197 53.050 -0.287 0.000 0.964 242 N CB -0.218 38.167 38.487 -0.171 0.000 1.252 242 N HN 0.120 nan 8.380 nan 0.000 0.512 243 F N 0.606 120.632 119.950 0.126 0.000 2.408 243 F HA -0.021 4.485 4.527 -0.034 0.000 0.300 243 F C 2.137 177.982 175.800 0.076 0.000 1.090 243 F CA 0.378 58.436 58.000 0.096 0.000 1.427 243 F CB -0.332 38.719 39.000 0.086 0.000 1.070 243 F HN 0.376 nan 8.300 nan 0.000 0.549 244 S N -0.141 115.690 115.700 0.219 0.000 2.558 244 S HA 0.151 4.601 4.470 -0.034 0.000 0.217 244 S C 0.905 175.552 174.600 0.078 0.000 0.975 244 S CA -0.180 58.105 58.200 0.142 0.000 0.912 244 S CB -0.308 62.961 63.200 0.116 0.000 0.776 244 S HN 0.109 nan 8.310 nan 0.000 0.526 245 L N 2.415 123.672 121.223 0.057 0.000 2.529 245 L HA 0.021 4.341 4.340 -0.034 0.000 0.287 245 L C 0.887 177.785 176.870 0.046 0.000 1.241 245 L CA 0.041 54.900 54.840 0.031 0.000 0.857 245 L CB 0.172 42.243 42.059 0.019 0.000 1.113 245 L HN 0.279 nan 8.230 nan 0.000 0.504 246 E N 1.599 121.816 120.200 0.028 0.000 2.415 246 E HA 0.132 4.461 4.350 -0.034 0.000 0.263 246 E C 1.006 177.629 176.600 0.038 0.000 0.995 246 E CA 0.823 57.240 56.400 0.028 0.000 0.915 246 E CB 0.345 30.052 29.700 0.011 0.000 0.951 246 E HN 0.752 nan 8.360 nan 0.000 0.449 247 G N 2.383 111.210 108.800 0.046 0.000 2.217 247 G HA2 -0.302 3.638 3.960 -0.034 0.000 0.246 247 G HA3 -0.302 3.638 3.960 -0.034 0.000 0.246 247 G C 0.341 175.286 174.900 0.075 0.000 0.990 247 G CA 0.139 45.270 45.100 0.052 0.000 0.627 247 G HN 0.865 nan 8.290 nan 0.000 0.522 248 A N -0.038 122.838 122.820 0.094 0.000 2.257 248 A HA 0.778 5.077 4.320 -0.034 0.000 0.290 248 A C 1.457 179.122 177.584 0.135 0.000 1.201 248 A CA 0.828 52.946 52.037 0.135 0.000 0.863 248 A CB 0.295 19.397 19.000 0.170 0.000 1.256 248 A HN 0.288 nan 8.150 nan 0.000 0.506 249 K N -0.954 119.546 120.400 0.167 0.000 2.152 249 K HA -0.090 4.210 4.320 -0.034 0.000 0.206 249 K C 0.389 177.031 176.600 0.071 0.000 1.048 249 K CA 1.697 58.037 56.287 0.090 0.000 0.933 249 K CB -0.247 32.264 32.500 0.018 0.000 0.721 249 K HN 0.619 nan 8.250 nan 0.000 0.447 250 M N 1.010 120.691 119.600 0.134 0.000 3.036 250 M HA 0.118 4.577 4.480 -0.034 0.000 0.323 250 M C -0.384 175.998 176.300 0.137 0.000 1.248 250 M CA -0.349 55.025 55.300 0.123 0.000 0.819 250 M CB 1.544 34.219 32.600 0.125 0.000 1.361 250 M HN -0.122 nan 8.290 nan 0.000 0.510 251 S N 2.018 117.786 115.700 0.113 0.000 2.931 251 S HA 0.014 4.464 4.470 -0.034 0.000 0.342 251 S C -0.422 174.230 174.600 0.085 0.000 1.220 251 S CA 0.031 58.286 58.200 0.091 0.000 1.045 251 S CB 0.086 63.328 63.200 0.069 0.000 0.758 251 S HN 0.468 nan 8.310 nan 0.000 0.508 252 L N 9.007 130.273 121.223 0.070 0.000 2.324 252 L HA 0.540 4.860 4.340 -0.034 0.000 0.274 252 L C -2.468 174.417 176.870 0.025 0.000 1.012 252 L CA -2.088 52.785 54.840 0.056 0.000 0.859 252 L CB 1.188 43.280 42.059 0.054 0.000 1.224 252 L HN 0.391 nan 8.230 nan 0.000 0.429 253 P HA 0.150 nan 4.420 nan 0.000 0.261 253 P C 0.804 178.073 177.300 -0.051 0.000 1.165 253 P CA 1.291 64.376 63.100 -0.024 0.000 0.759 253 P CB 0.465 32.139 31.700 -0.042 0.000 0.772 254 G N 1.586 110.362 108.800 -0.040 0.000 2.176 254 G HA2 -0.222 3.718 3.960 -0.034 0.000 0.253 254 G HA3 -0.222 3.718 3.960 -0.034 0.000 0.253 254 G C 0.234 175.126 174.900 -0.014 0.000 0.979 254 G CA 0.062 45.137 45.100 -0.042 0.000 0.641 254 G HN 0.600 nan 8.290 nan 0.000 0.530 255 T N 1.915 116.466 114.554 -0.005 0.000 2.761 255 T HA 0.474 4.804 4.350 -0.034 0.000 0.296 255 T C 0.615 175.309 174.700 -0.011 0.000 0.934 255 T CA 0.636 62.733 62.100 -0.005 0.000 1.091 255 T CB 1.170 70.038 68.868 -0.000 0.000 0.896 255 T HN 0.443 nan 8.240 nan 0.000 0.515 256 D N 0.994 121.384 120.400 -0.018 0.000 2.540 256 D HA 0.340 4.960 4.640 -0.034 0.000 0.229 256 D C 0.656 176.944 176.300 -0.020 0.000 1.250 256 D CA -0.468 53.522 54.000 -0.017 0.000 0.817 256 D CB 0.297 41.088 40.800 -0.015 0.000 1.060 256 D HN 0.679 nan 8.370 nan 0.000 0.508 257 G N -0.913 107.867 108.800 -0.035 0.000 2.548 257 G HA2 0.476 4.415 3.960 -0.034 0.000 0.301 257 G HA3 0.476 4.415 3.960 -0.034 0.000 0.301 257 G C -0.646 174.208 174.900 -0.076 0.000 1.349 257 G CA -0.674 44.403 45.100 -0.039 0.000 0.792 257 G HN 0.057 nan 8.290 nan 0.000 0.481 258 L N -1.477 119.700 121.223 -0.077 0.000 2.691 258 L HA 0.573 4.893 4.340 -0.034 0.000 0.185 258 L C 0.182 177.041 176.870 -0.018 0.000 1.081 258 L CA 0.219 55.041 54.840 -0.031 0.000 0.865 258 L CB 0.771 42.822 42.059 -0.014 0.000 1.370 258 L HN 0.451 nan 8.230 nan 0.000 0.488 259 K N 0.111 120.510 120.400 -0.002 0.000 2.572 259 K HA 0.387 4.687 4.320 -0.034 0.000 0.263 259 K C -0.835 175.816 176.600 0.085 0.000 0.932 259 K CA -0.286 56.020 56.287 0.032 0.000 0.838 259 K CB 1.531 34.076 32.500 0.076 0.000 1.366 259 K HN 0.131 nan 8.250 nan 0.000 0.425 260 T N -0.621 114.002 114.554 0.116 0.000 2.923 260 T HA 0.908 5.238 4.350 -0.034 0.000 0.281 260 T C 0.139 174.955 174.700 0.193 0.000 0.995 260 T CA -0.581 61.641 62.100 0.204 0.000 0.985 260 T CB 1.679 70.702 68.868 0.258 0.000 1.114 260 T HN 0.707 nan 8.240 nan 0.000 0.548 261 G N -0.067 108.846 108.800 0.189 0.000 2.755 261 G HA2 0.578 4.518 3.960 -0.034 0.000 0.297 261 G HA3 0.578 4.518 3.960 -0.034 0.000 0.297 261 G C -1.098 173.865 174.900 0.105 0.000 1.441 261 G CA -0.568 44.606 45.100 0.124 0.000 0.964 261 G HN 1.309 nan 8.290 nan 0.000 0.540 262 S N -0.493 115.222 115.700 0.025 0.000 2.565 262 S HA 0.922 5.372 4.470 -0.034 0.000 0.269 262 S C -0.402 174.002 174.600 -0.326 0.000 1.153 262 S CA -0.004 58.124 58.200 -0.119 0.000 0.835 262 S CB 1.814 65.004 63.200 -0.018 0.000 1.122 262 S HN 2.381 nan 8.310 nan 0.000 0.462 263 S N -0.288 114.997 115.700 -0.690 0.000 2.656 263 S HA 0.457 4.907 4.470 -0.034 0.000 0.265 263 S C -0.480 173.376 174.600 -1.240 0.000 1.132 263 S CA -0.119 57.488 58.200 -0.988 0.000 0.819 263 S CB 0.278 63.185 63.200 -0.489 0.000 1.119 263 S HN 0.819 nan 8.310 nan 0.000 0.476 264 D N 0.721 120.554 120.400 -0.945 0.000 2.310 264 D HA -0.023 4.597 4.640 -0.034 0.000 0.212 264 D C 1.637 177.760 176.300 -0.295 0.000 0.965 264 D CA 1.842 55.550 54.000 -0.487 0.000 0.879 264 D CB -0.785 39.914 40.800 -0.169 0.000 0.921 264 D HN 0.733 nan 8.370 nan 0.000 0.510 265 T N -3.357 110.996 114.554 -0.335 0.000 3.039 265 T HA 0.401 4.730 4.350 -0.034 0.000 0.250 265 T C 1.954 176.418 174.700 -0.393 0.000 1.052 265 T CA 0.371 62.282 62.100 -0.315 0.000 1.125 265 T CB -0.178 68.485 68.868 -0.340 0.000 0.908 265 T HN 0.161 nan 8.240 nan 0.000 0.473 266 A N 1.518 124.119 122.820 -0.366 0.000 2.123 266 A HA 0.228 4.528 4.320 -0.034 0.000 0.214 266 A C 1.121 178.835 177.584 0.218 0.000 1.152 266 A CA 0.249 52.152 52.037 -0.223 0.000 0.728 266 A CB -0.563 18.327 19.000 -0.185 0.000 0.814 266 A HN 0.548 nan 8.150 nan 0.000 0.464 267 N N -1.917 116.768 118.700 -0.024 0.000 1.202 267 N HA -0.231 4.489 4.740 -0.034 0.000 0.108 267 N C -0.673 174.702 175.510 -0.224 0.000 0.816 267 N CA 1.849 54.863 53.050 -0.060 0.000 0.848 267 N CB -1.085 37.535 38.487 0.221 0.000 0.972 267 N HN 0.384 nan 8.380 nan 0.000 0.645 268 Y N 1.500 121.934 120.300 0.224 0.000 2.328 268 Y HA 0.497 5.026 4.550 -0.035 0.000 0.337 268 Y C 0.350 176.316 175.900 0.110 0.000 0.966 268 Y CA -0.562 57.640 58.100 0.170 0.000 1.136 268 Y CB 0.991 39.542 38.460 0.152 0.000 1.170 268 Y HN 0.295 nan 8.280 nan 0.000 0.470 269 N N 2.329 121.171 118.700 0.238 0.000 2.328 269 N HA 0.616 5.336 4.740 -0.034 0.000 0.299 269 N C -1.401 174.249 175.510 0.233 0.000 1.179 269 N CA -1.126 52.029 53.050 0.175 0.000 0.793 269 N CB 2.112 40.691 38.487 0.154 0.000 1.366 269 N HN 0.792 nan 8.380 nan 0.000 0.493 270 H N -2.571 116.560 119.070 0.102 0.000 3.003 270 H HA 0.508 5.043 4.556 -0.036 0.000 0.327 270 H C -1.895 173.482 175.328 0.082 0.000 1.353 270 H CA -0.905 55.197 56.048 0.091 0.000 1.142 270 H CB 1.977 31.790 29.762 0.085 0.000 1.864 270 H HN 0.434 nan 8.280 nan 0.000 0.529 271 T N 2.323 116.929 114.554 0.086 0.000 2.937 271 T HA 0.506 4.836 4.350 -0.034 0.000 0.297 271 T C -0.657 173.934 174.700 -0.182 0.000 0.991 271 T CA -0.597 61.507 62.100 0.006 0.000 0.990 271 T CB 0.504 69.466 68.868 0.157 0.000 0.991 271 T HN 0.623 nan 8.240 nan 0.000 0.440 272 I N 1.390 121.793 120.570 -0.279 0.000 3.108 272 I HA 0.911 5.061 4.170 -0.034 0.000 0.312 272 I C -0.730 175.303 176.117 -0.140 0.000 1.095 272 I CA -0.921 60.227 61.300 -0.252 0.000 1.000 272 I CB 2.573 40.340 38.000 -0.388 0.000 1.229 272 I HN 0.561 nan 8.210 nan 0.000 0.454 273 T N 1.188 115.682 114.554 -0.101 0.000 2.952 273 T HA 0.629 4.959 4.350 -0.034 0.000 0.305 273 T C -1.082 173.592 174.700 -0.044 0.000 1.064 273 T CA -0.188 61.867 62.100 -0.076 0.000 1.008 273 T CB 1.621 70.450 68.868 -0.065 0.000 1.078 273 T HN 0.854 nan 8.240 nan 0.000 0.459 274 T N 4.374 118.917 114.554 -0.020 0.000 2.881 274 T HA 0.591 4.921 4.350 -0.034 0.000 0.290 274 T C -1.149 173.618 174.700 0.112 0.000 1.000 274 T CA -0.801 61.331 62.100 0.054 0.000 0.978 274 T CB 1.643 70.595 68.868 0.139 0.000 0.997 274 T HN 0.636 nan 8.240 nan 0.000 0.443 275 K N 2.428 122.871 120.400 0.073 0.000 2.443 275 K HA 0.606 4.905 4.320 -0.034 0.000 0.252 275 K C -1.117 175.486 176.600 0.005 0.000 0.933 275 K CA -0.823 55.516 56.287 0.087 0.000 0.792 275 K CB 1.338 33.864 32.500 0.043 0.000 1.185 275 K HN 0.489 nan 8.250 nan 0.000 0.425 276 R N 2.711 123.202 120.500 -0.016 0.000 2.476 276 R HA 0.406 4.726 4.340 -0.034 0.000 0.305 276 R C 0.118 176.446 176.300 0.046 0.000 0.965 276 R CA -0.125 55.897 56.100 -0.130 0.000 0.867 276 R CB 1.777 31.778 30.300 -0.499 0.000 1.176 276 R HN 0.981 nan 8.270 nan 0.000 0.447 277 G N 2.766 111.591 108.800 0.042 0.000 2.591 277 G HA2 -0.408 3.532 3.960 -0.034 0.000 0.298 277 G HA3 -0.408 3.532 3.960 -0.034 0.000 0.298 277 G C 0.374 175.353 174.900 0.132 0.000 1.195 277 G CA 0.353 45.510 45.100 0.095 0.000 0.989 277 G HN 0.602 nan 8.290 nan 0.000 0.551 278 K N -0.203 120.319 120.400 0.205 0.000 2.404 278 K HA 0.271 4.570 4.320 -0.034 0.000 0.194 278 K C 0.239 176.974 176.600 0.224 0.000 1.023 278 K CA -0.118 56.292 56.287 0.204 0.000 1.094 278 K CB 0.385 33.033 32.500 0.247 0.000 0.841 278 K HN 0.207 nan 8.250 nan 0.000 0.523 279 F N 2.807 122.820 119.950 0.104 0.000 2.313 279 F HA 0.292 4.794 4.527 -0.042 0.000 0.369 279 F C -0.216 175.645 175.800 0.102 0.000 1.109 279 F CA -1.747 56.277 58.000 0.042 0.000 1.132 279 F CB 0.169 39.346 39.000 0.295 0.000 1.291 279 F HN -0.212 nan 8.300 nan 0.000 0.496 280 R N 6.641 127.260 120.500 0.198 0.000 2.407 280 R HA 0.701 5.021 4.340 -0.034 0.000 0.303 280 R C -1.382 174.827 176.300 -0.150 0.000 0.981 280 R CA -0.483 55.624 56.100 0.012 0.000 0.905 280 R CB 1.081 31.372 30.300 -0.015 0.000 1.099 280 R HN 0.699 nan 8.270 nan 0.000 0.459 281 I N 3.517 123.925 120.570 -0.270 0.000 2.582 281 I HA 0.317 4.466 4.170 -0.034 0.000 0.292 281 I C -0.807 175.175 176.117 -0.224 0.000 1.066 281 I CA -1.176 59.902 61.300 -0.369 0.000 1.053 281 I CB 2.277 39.840 38.000 -0.729 0.000 1.241 281 I HN 0.608 nan 8.210 nan 0.000 0.421 282 N N 5.344 123.933 118.700 -0.184 0.000 2.417 282 N HA 0.447 5.167 4.740 -0.034 0.000 0.300 282 N C -1.159 174.287 175.510 -0.106 0.000 1.102 282 N CA -0.576 52.396 53.050 -0.129 0.000 0.886 282 N CB 2.469 40.888 38.487 -0.115 0.000 1.203 282 N HN 0.577 nan 8.380 nan 0.000 0.496 283 Q N 0.654 120.412 119.800 -0.070 0.000 2.379 283 Q HA 0.593 4.913 4.340 -0.034 0.000 0.278 283 Q C -2.010 174.017 176.000 0.044 0.000 1.068 283 Q CA -0.667 55.126 55.803 -0.017 0.000 0.816 283 Q CB 1.891 30.616 28.738 -0.021 0.000 1.387 283 Q HN 0.329 nan 8.270 nan 0.000 0.413 284 V N 4.254 124.230 119.914 0.105 0.000 2.709 284 V HA 0.592 4.692 4.120 -0.034 0.000 0.308 284 V C -0.658 175.543 176.094 0.178 0.000 1.062 284 V CA -0.599 61.801 62.300 0.167 0.000 0.901 284 V CB 1.995 33.917 31.823 0.165 0.000 1.003 284 V HN 0.743 nan 8.190 nan 0.000 0.425 285 I N 4.738 125.436 120.570 0.213 0.000 2.545 285 I HA 0.568 4.718 4.170 -0.034 0.000 0.292 285 I C -0.628 175.521 176.117 0.055 0.000 1.040 285 I CA -0.454 60.902 61.300 0.093 0.000 1.068 285 I CB 2.118 40.101 38.000 -0.029 0.000 1.251 285 I HN 0.388 nan 8.210 nan 0.000 0.424 286 M N 3.668 123.252 119.600 -0.027 0.000 2.464 286 M HA 0.414 4.873 4.480 -0.034 0.000 0.308 286 M C 0.527 176.627 176.300 -0.332 0.000 1.127 286 M CA -0.524 54.716 55.300 -0.101 0.000 0.913 286 M CB 1.992 34.520 32.600 -0.120 0.000 1.689 286 M HN 0.853 nan 8.290 nan 0.000 0.445 287 G N 1.996 110.678 108.800 -0.197 0.000 2.295 287 G HA2 -0.114 3.826 3.960 -0.034 0.000 0.287 287 G HA3 -0.114 3.826 3.960 -0.034 0.000 0.287 287 G C 0.042 174.911 174.900 -0.051 0.000 1.055 287 G CA 0.297 45.289 45.100 -0.180 0.000 0.922 287 G HN 1.081 nan 8.290 nan 0.000 0.503 288 A N -0.322 122.549 122.820 0.085 0.000 2.388 288 A HA 0.914 5.214 4.320 -0.034 0.000 0.257 288 A C 1.668 179.426 177.584 0.291 0.000 1.095 288 A CA 1.383 53.501 52.037 0.136 0.000 0.791 288 A CB 0.516 19.585 19.000 0.114 0.000 1.029 288 A HN 2.575 nan 8.150 nan 0.000 0.489 289 G N 0.522 109.472 108.800 0.249 0.000 2.645 289 G HA2 -0.040 3.900 3.960 -0.034 0.000 0.246 289 G HA3 -0.040 3.900 3.960 -0.034 0.000 0.246 289 G C -0.457 174.563 174.900 0.200 0.000 1.322 289 G CA 0.307 45.561 45.100 0.257 0.000 0.898 289 G HN 1.312 nan 8.290 nan 0.000 0.573 290 D N -1.527 119.014 120.400 0.235 0.000 2.478 290 D HA 0.353 4.973 4.640 -0.034 0.000 0.240 290 D C 0.596 177.060 176.300 0.274 0.000 1.364 290 D CA -0.526 53.584 54.000 0.185 0.000 0.987 290 D CB 0.873 41.715 40.800 0.071 0.000 1.328 290 D HN 0.429 nan 8.370 nan 0.000 0.584 291 Y N 4.134 124.471 120.300 0.060 0.000 2.165 291 Y HA -0.193 4.336 4.550 -0.034 0.000 0.286 291 Y C 1.782 177.720 175.900 0.064 0.000 1.155 291 Y CA 1.902 60.004 58.100 0.004 0.000 1.164 291 Y CB 0.430 38.765 38.460 -0.208 0.000 0.978 291 Y HN 0.326 nan 8.280 nan 0.000 0.513 292 K N -0.579 119.968 120.400 0.244 0.000 2.044 292 K HA -0.059 4.241 4.320 -0.034 0.000 0.204 292 K C 1.548 178.192 176.600 0.073 0.000 1.049 292 K CA 1.393 57.765 56.287 0.142 0.000 0.945 292 K CB -0.065 32.509 32.500 0.122 0.000 0.724 292 K HN 0.302 nan 8.250 nan 0.000 0.440 293 N N 0.031 118.775 118.700 0.073 0.000 2.415 293 N HA 0.071 4.790 4.740 -0.034 0.000 0.174 293 N C 1.558 177.092 175.510 0.039 0.000 1.048 293 N CA 0.784 53.860 53.050 0.043 0.000 0.895 293 N CB 0.553 39.057 38.487 0.029 0.000 1.036 293 N HN 0.118 nan 8.380 nan 0.000 0.449 294 L N -1.051 120.209 121.223 0.062 0.000 2.694 294 L HA 0.364 4.684 4.340 -0.034 0.000 0.228 294 L C 1.166 178.123 176.870 0.146 0.000 1.048 294 L CA 0.321 55.203 54.840 0.071 0.000 0.887 294 L CB 0.172 42.209 42.059 -0.036 0.000 1.265 294 L HN 0.163 nan 8.230 nan 0.000 0.492 295 G N 0.252 109.177 108.800 0.208 0.000 2.482 295 G HA2 0.115 4.055 3.960 -0.034 0.000 0.214 295 G HA3 0.115 4.055 3.960 -0.034 0.000 0.214 295 G C 0.458 175.533 174.900 0.292 0.000 1.271 295 G CA -0.243 44.985 45.100 0.213 0.000 0.944 295 G HN 0.698 nan 8.290 nan 0.000 0.568 296 G N -1.258 107.501 108.800 -0.069 0.000 2.559 296 G HA2 0.154 4.094 3.960 -0.034 0.000 0.202 296 G HA3 0.154 4.094 3.960 -0.034 0.000 0.202 296 G C 1.040 175.634 174.900 -0.510 0.000 0.992 296 G CA 1.229 46.306 45.100 -0.039 0.000 0.764 296 G HN 1.741 nan 8.290 nan 0.000 0.525 297 E N 1.485 121.060 120.200 -1.043 0.000 2.077 297 E HA -0.129 4.201 4.350 -0.034 0.000 0.193 297 E C 1.841 178.345 176.600 -0.160 0.000 0.989 297 E CA 1.217 57.236 56.400 -0.635 0.000 0.800 297 E CB -0.259 29.197 29.700 -0.406 0.000 0.746 297 E HN 0.341 nan 8.360 nan 0.000 0.452 298 K N 0.622 120.891 120.400 -0.219 0.000 2.062 298 K HA -0.069 4.231 4.320 -0.034 0.000 0.205 298 K C 2.235 178.677 176.600 -0.264 0.000 1.051 298 K CA 1.254 57.406 56.287 -0.225 0.000 0.941 298 K CB -0.274 32.041 32.500 -0.309 0.000 0.719 298 K HN 0.151 nan 8.250 nan 0.000 0.440 299 Q N 0.552 120.147 119.800 -0.341 0.000 2.170 299 Q HA -0.086 4.234 4.340 -0.034 0.000 0.203 299 Q C 2.035 177.883 176.000 -0.253 0.000 0.976 299 Q CA 1.228 56.791 55.803 -0.400 0.000 0.858 299 Q CB -0.268 28.093 28.738 -0.630 0.000 0.907 299 Q HN 0.262 nan 8.270 nan 0.000 0.433 300 R N 0.559 120.955 120.500 -0.172 0.000 2.083 300 R HA -0.156 4.163 4.340 -0.034 0.000 0.237 300 R C 1.092 177.264 176.300 -0.214 0.000 1.137 300 R CA 1.831 57.825 56.100 -0.176 0.000 0.951 300 R CB -0.105 30.101 30.300 -0.157 0.000 0.851 300 R HN 0.282 nan 8.270 nan 0.000 0.434 301 N N -0.070 118.560 118.700 -0.118 0.000 2.331 301 N HA -0.053 4.667 4.740 -0.034 0.000 0.180 301 N C 1.657 177.108 175.510 -0.099 0.000 1.019 301 N CA 1.418 54.463 53.050 -0.008 0.000 0.881 301 N CB -0.015 38.570 38.487 0.163 0.000 0.972 301 N HN 0.270 nan 8.380 nan 0.000 0.435 302 M N -0.448 118.980 119.600 -0.287 0.000 2.132 302 M HA -0.056 4.404 4.480 -0.034 0.000 0.263 302 M C 1.899 178.036 176.300 -0.272 0.000 1.065 302 M CA 1.403 56.377 55.300 -0.544 0.000 1.122 302 M CB -0.239 31.710 32.600 -1.084 0.000 1.365 302 M HN 0.156 nan 8.290 nan 0.000 0.411 303 M N -0.163 119.298 119.600 -0.231 0.000 2.099 303 M HA -0.090 4.370 4.480 -0.034 0.000 0.262 303 M C 2.342 178.550 176.300 -0.154 0.000 1.067 303 M CA 1.765 56.964 55.300 -0.169 0.000 1.124 303 M CB -0.811 31.691 32.600 -0.165 0.000 1.353 303 M HN 0.460 nan 8.290 nan 0.000 0.410 304 G N 0.256 108.992 108.800 -0.107 0.000 2.418 304 G HA2 -0.212 3.727 3.960 -0.034 0.000 0.217 304 G HA3 -0.212 3.727 3.960 -0.034 0.000 0.217 304 G C 1.263 176.139 174.900 -0.041 0.000 1.158 304 G CA 0.918 46.012 45.100 -0.010 0.000 0.771 304 G HN 0.355 nan 8.290 nan 0.000 0.545 305 N N 1.364 120.043 118.700 -0.035 0.000 2.120 305 N HA -0.050 4.669 4.740 -0.034 0.000 0.188 305 N C 2.458 177.792 175.510 -0.294 0.000 1.024 305 N CA 1.325 54.329 53.050 -0.077 0.000 0.852 305 N CB -0.620 37.889 38.487 0.036 0.000 1.003 305 N HN 0.309 nan 8.380 nan 0.000 0.424 306 A N 1.161 123.793 122.820 -0.312 0.000 1.877 306 A HA -0.054 4.245 4.320 -0.034 0.000 0.216 306 A C 2.351 179.710 177.584 -0.376 0.000 1.186 306 A CA 0.993 52.712 52.037 -0.530 0.000 0.620 306 A CB -0.826 18.101 19.000 -0.121 0.000 0.822 306 A HN 0.220 nan 8.150 nan 0.000 0.443 307 L N -1.778 119.265 121.223 -0.300 0.000 2.083 307 L HA -0.198 4.121 4.340 -0.034 0.000 0.209 307 L C 2.742 179.463 176.870 -0.248 0.000 1.083 307 L CA 1.720 56.352 54.840 -0.345 0.000 0.752 307 L CB -0.396 41.377 42.059 -0.476 0.000 0.899 307 L HN 0.488 nan 8.230 nan 0.000 0.433 308 M N -0.426 119.055 119.600 -0.199 0.000 2.156 308 M HA -0.141 4.319 4.480 -0.034 0.000 0.264 308 M C 2.170 178.436 176.300 -0.057 0.000 1.067 308 M CA 1.682 56.898 55.300 -0.141 0.000 1.131 308 M CB -0.218 32.343 32.600 -0.065 0.000 1.368 308 M HN 0.046 nan 8.290 nan 0.000 0.416 309 E N -0.214 119.917 120.200 -0.115 0.000 2.106 309 E HA -0.220 4.110 4.350 -0.034 0.000 0.192 309 E C 2.194 178.800 176.600 0.010 0.000 0.984 309 E CA 1.125 57.509 56.400 -0.027 0.000 0.806 309 E CB -0.528 29.038 29.700 -0.224 0.000 0.750 309 E HN 0.585 nan 8.360 nan 0.000 0.458 310 R N 0.829 121.283 120.500 -0.077 0.000 2.081 310 R HA -0.096 4.224 4.340 -0.034 0.000 0.235 310 R C 2.362 178.688 176.300 0.043 0.000 1.131 310 R CA 1.689 57.785 56.100 -0.007 0.000 0.960 310 R CB -0.027 30.244 30.300 -0.048 0.000 0.856 310 R HN -0.027 nan 8.270 nan 0.000 0.436 311 S N 0.062 115.761 115.700 -0.001 0.000 2.383 311 S HA -0.085 4.365 4.470 -0.034 0.000 0.227 311 S C 1.462 176.102 174.600 0.068 0.000 1.026 311 S CA 1.111 59.341 58.200 0.050 0.000 0.981 311 S CB -0.242 62.865 63.200 -0.155 0.000 0.818 311 S HN 0.269 nan 8.310 nan 0.000 0.472 312 F N 2.003 121.964 119.950 0.017 0.000 2.293 312 F HA -0.018 4.495 4.527 -0.024 0.000 0.300 312 F C 2.049 177.916 175.800 0.111 0.000 1.086 312 F CA 0.602 58.625 58.000 0.039 0.000 1.375 312 F CB -0.319 38.654 39.000 -0.045 0.000 1.045 312 F HN 0.126 nan 8.300 nan 0.000 0.516 313 D N -0.586 119.957 120.400 0.238 0.000 2.194 313 D HA -0.100 4.520 4.640 -0.034 0.000 0.204 313 D C 2.032 178.387 176.300 0.092 0.000 0.964 313 D CA 0.934 55.026 54.000 0.153 0.000 0.846 313 D CB -0.285 40.580 40.800 0.109 0.000 0.962 313 D HN 0.363 nan 8.370 nan 0.000 0.490 314 Q N -1.087 118.748 119.800 0.058 0.000 2.389 314 Q HA 0.007 4.327 4.340 -0.034 0.000 0.204 314 Q C -0.110 175.641 176.000 -0.414 0.000 0.944 314 Q CA 0.608 56.306 55.803 -0.174 0.000 0.908 314 Q CB 0.509 29.103 28.738 -0.240 0.000 1.002 314 Q HN 0.313 nan 8.270 nan 0.000 0.493 315 Y N 0.020 120.399 120.300 0.133 0.000 2.605 315 Y HA 0.369 4.898 4.550 -0.035 0.000 0.343 315 Y C -0.451 175.616 175.900 0.279 0.000 1.036 315 Y CA -1.203 56.993 58.100 0.160 0.000 1.065 315 Y CB 1.541 40.136 38.460 0.226 0.000 1.288 315 Y HN -0.243 nan 8.280 nan 0.000 0.481 316 K N 0.275 120.862 120.400 0.311 0.000 2.482 316 K HA 0.566 4.865 4.320 -0.034 0.000 0.257 316 K C -2.295 174.241 176.600 -0.106 0.000 0.969 316 K CA -1.057 55.343 56.287 0.189 0.000 0.842 316 K CB 2.679 35.252 32.500 0.121 0.000 1.359 316 K HN 0.623 nan 8.250 nan 0.000 0.441 317 Y N 1.713 121.778 120.300 -0.391 0.000 2.326 317 Y HA 0.468 4.995 4.550 -0.038 0.000 0.331 317 Y C -1.178 174.680 175.900 -0.070 0.000 0.962 317 Y CA -0.601 57.233 58.100 -0.444 0.000 1.167 317 Y CB 1.293 39.267 38.460 -0.809 0.000 1.148 317 Y HN 0.590 nan 8.280 nan 0.000 0.463 318 V N 2.636 122.351 119.914 -0.332 0.000 3.159 318 V HA 0.569 4.669 4.120 -0.034 0.000 0.308 318 V C -1.059 174.758 176.094 -0.462 0.000 1.190 318 V CA -1.641 60.507 62.300 -0.253 0.000 1.037 318 V CB 1.872 33.612 31.823 -0.139 0.000 1.060 318 V HN 0.685 nan 8.190 nan 0.000 0.437 319 K N 1.406 121.388 120.400 -0.698 0.000 2.379 319 K HA 0.454 4.754 4.320 -0.034 0.000 0.284 319 K C 0.589 176.924 176.600 -0.441 0.000 1.044 319 K CA 0.150 55.831 56.287 -1.011 0.000 0.974 319 K CB 0.785 32.631 32.500 -1.090 0.000 0.962 319 K HN 0.844 nan 8.250 nan 0.000 0.474 320 I N 1.736 122.115 120.570 -0.318 0.000 4.070 320 I HA 0.260 4.410 4.170 -0.034 0.000 0.328 320 I C -0.614 175.464 176.117 -0.065 0.000 1.298 320 I CA -0.445 60.784 61.300 -0.118 0.000 1.173 320 I CB 0.477 38.426 38.000 -0.085 0.000 1.051 320 I HN 0.316 nan 8.210 nan 0.000 0.409 321 L N 0.772 121.917 121.223 -0.130 0.000 2.543 321 L HA 0.560 4.880 4.340 -0.034 0.000 0.265 321 L C -0.761 176.038 176.870 -0.119 0.000 0.945 321 L CA -0.088 54.697 54.840 -0.091 0.000 0.869 321 L CB 2.256 44.280 42.059 -0.057 0.000 1.294 321 L HN -0.010 nan 8.230 nan 0.000 0.405 322 S N 2.699 118.335 115.700 -0.107 0.000 2.610 322 S HA 0.540 4.990 4.470 -0.034 0.000 0.273 322 S C -0.533 174.006 174.600 -0.103 0.000 1.274 322 S CA -0.680 57.461 58.200 -0.098 0.000 1.023 322 S CB 1.081 64.231 63.200 -0.083 0.000 0.962 322 S HN 0.663 nan 8.310 nan 0.000 0.523 323 K N 0.595 120.945 120.400 -0.084 0.000 2.149 323 K HA 0.664 4.964 4.320 -0.034 0.000 0.245 323 K C 0.599 177.066 176.600 -0.222 0.000 1.024 323 K CA -0.143 56.068 56.287 -0.127 0.000 0.899 323 K CB -0.104 32.373 32.500 -0.039 0.000 1.038 323 K HN 0.824 nan 8.250 nan 0.000 0.496 324 G N 0.026 108.529 108.800 -0.495 0.000 2.466 324 G HA2 -0.190 3.750 3.960 -0.034 0.000 0.316 324 G HA3 -0.190 3.750 3.960 -0.034 0.000 0.316 324 G C -1.426 173.000 174.900 -0.789 0.000 1.270 324 G CA -0.363 44.337 45.100 -0.667 0.000 0.982 324 G HN 0.892 nan 8.290 nan 0.000 0.506 325 E N 0.450 120.400 120.200 -0.418 0.000 2.290 325 E HA 0.468 4.798 4.350 -0.034 0.000 0.277 325 E C -0.159 176.361 176.600 -0.133 0.000 1.035 325 E CA -0.091 56.184 56.400 -0.209 0.000 0.873 325 E CB 0.336 30.035 29.700 -0.001 0.000 1.029 325 E HN 0.398 nan 8.360 nan 0.000 0.419 326 Q N 3.114 122.860 119.800 -0.092 0.000 2.456 326 Q HA 0.366 4.685 4.340 -0.034 0.000 0.283 326 Q C -0.986 175.030 176.000 0.027 0.000 1.084 326 Q CA -0.833 54.944 55.803 -0.043 0.000 0.801 326 Q CB 1.959 30.658 28.738 -0.065 0.000 1.434 326 Q HN 0.501 nan 8.270 nan 0.000 0.419 327 R N 1.293 121.807 120.500 0.023 0.000 2.265 327 R HA 0.606 4.926 4.340 -0.034 0.000 0.328 327 R C -0.837 175.504 176.300 0.068 0.000 0.969 327 R CA -0.168 55.961 56.100 0.048 0.000 0.832 327 R CB 0.427 30.733 30.300 0.011 0.000 1.139 327 R HN 0.541 nan 8.270 nan 0.000 0.457 328 I N 4.593 125.256 120.570 0.155 0.000 2.418 328 I HA 0.212 4.362 4.170 -0.034 0.000 0.287 328 I C -0.267 175.925 176.117 0.125 0.000 1.008 328 I CA -0.872 60.493 61.300 0.109 0.000 1.104 328 I CB 1.842 39.869 38.000 0.046 0.000 1.264 328 I HN 0.766 nan 8.210 nan 0.000 0.438 329 N N 5.129 123.858 118.700 0.048 0.000 2.727 329 N HA -0.206 4.513 4.740 -0.034 0.000 0.249 329 N C 0.966 176.503 175.510 0.044 0.000 1.048 329 N CA 1.297 54.369 53.050 0.037 0.000 0.714 329 N CB -0.930 37.584 38.487 0.044 0.000 0.959 329 N HN 1.197 nan 8.380 nan 0.000 0.544 330 G N -1.124 107.695 108.800 0.031 0.000 2.212 330 G HA2 -0.383 3.557 3.960 -0.034 0.000 0.266 330 G HA3 -0.383 3.557 3.960 -0.034 0.000 0.266 330 G C 0.051 174.954 174.900 0.005 0.000 0.978 330 G CA 1.098 46.206 45.100 0.013 0.000 0.632 330 G HN 0.730 nan 8.290 nan 0.000 0.537 331 K N 0.492 120.910 120.400 0.030 0.000 2.156 331 K HA 0.633 4.932 4.320 -0.034 0.000 0.250 331 K C -0.113 176.428 176.600 -0.098 0.000 0.955 331 K CA -0.879 55.366 56.287 -0.069 0.000 0.855 331 K CB 0.847 33.271 32.500 -0.127 0.000 1.101 331 K HN 0.066 nan 8.250 nan 0.000 0.434 332 K N 2.447 122.718 120.400 -0.216 0.000 2.201 332 K HA 0.256 4.556 4.320 -0.034 0.000 0.278 332 K C -1.394 175.029 176.600 -0.295 0.000 1.027 332 K CA -0.281 55.916 56.287 -0.150 0.000 0.909 332 K CB 0.714 33.155 32.500 -0.097 0.000 1.062 332 K HN 0.382 nan 8.250 nan 0.000 0.465 333 Y N 0.676 120.950 120.300 -0.043 0.000 2.562 333 Y HA 0.205 4.736 4.550 -0.031 0.000 0.345 333 Y C -1.028 174.801 175.900 -0.118 0.000 1.045 333 Y CA -1.066 56.997 58.100 -0.062 0.000 1.028 333 Y CB 1.189 39.612 38.460 -0.061 0.000 1.297 333 Y HN 0.435 nan 8.280 nan 0.000 0.463 334 Y N 1.880 122.112 120.300 -0.114 0.000 2.350 334 Y HA 0.563 5.093 4.550 -0.034 0.000 0.340 334 Y C -0.717 175.079 175.900 -0.172 0.000 1.006 334 Y CA -0.754 57.213 58.100 -0.221 0.000 1.166 334 Y CB 0.728 38.895 38.460 -0.489 0.000 1.168 334 Y HN 0.371 nan 8.280 nan 0.000 0.502 335 V N 7.659 127.260 119.914 -0.521 0.000 2.385 335 V HA 0.095 4.195 4.120 -0.034 0.000 0.269 335 V C 0.552 176.546 176.094 -0.167 0.000 1.043 335 V CA -0.159 61.997 62.300 -0.240 0.000 0.906 335 V CB 1.229 32.928 31.823 -0.206 0.000 0.995 335 V HN 0.888 nan 8.190 nan 0.000 0.467 336 E N 3.231 123.486 120.200 0.092 0.000 2.358 336 E HA 0.052 4.382 4.350 -0.034 0.000 0.195 336 E C 0.308 176.992 176.600 0.141 0.000 1.010 336 E CA 0.471 57.007 56.400 0.226 0.000 0.856 336 E CB 0.237 30.094 29.700 0.262 0.000 0.795 336 E HN 0.631 nan 8.360 nan 0.000 0.504 337 N N 0.309 119.052 118.700 0.073 0.000 2.591 337 N HA 0.086 4.805 4.740 -0.034 0.000 0.263 337 N C -1.662 173.878 175.510 0.051 0.000 1.308 337 N CA -0.573 52.521 53.050 0.073 0.000 0.837 337 N CB 1.872 40.412 38.487 0.087 0.000 1.548 337 N HN -0.138 nan 8.380 nan 0.000 0.493 338 D N 1.356 121.803 120.400 0.078 0.000 2.425 338 D HA 0.124 4.744 4.640 -0.034 0.000 0.247 338 D C -0.099 176.264 176.300 0.105 0.000 1.147 338 D CA 0.137 54.175 54.000 0.062 0.000 0.879 338 D CB 0.885 41.776 40.800 0.151 0.000 1.179 338 D HN 0.239 nan 8.370 nan 0.000 0.456 339 L N 4.152 125.373 121.223 -0.003 0.000 2.272 339 L HA 0.337 4.657 4.340 -0.034 0.000 0.289 339 L C -1.555 175.272 176.870 -0.071 0.000 1.032 339 L CA -0.448 54.413 54.840 0.034 0.000 0.810 339 L CB 0.515 42.575 42.059 0.003 0.000 1.205 339 L HN 0.177 nan 8.230 nan 0.000 0.422 340 Y N 3.289 123.520 120.300 -0.116 0.000 2.487 340 Y HA 0.716 5.244 4.550 -0.037 0.000 0.337 340 Y C -0.079 175.680 175.900 -0.235 0.000 1.076 340 Y CA -0.549 57.355 58.100 -0.328 0.000 1.115 340 Y CB 1.824 39.918 38.460 -0.610 0.000 1.235 340 Y HN 0.621 nan 8.280 nan 0.000 0.468 341 D N -0.360 119.938 120.400 -0.171 0.000 2.599 341 D HA 0.403 5.023 4.640 -0.034 0.000 0.252 341 D C -1.645 174.715 176.300 0.100 0.000 1.232 341 D CA -0.418 53.631 54.000 0.083 0.000 0.819 341 D CB 2.511 43.349 40.800 0.063 0.000 1.401 341 D HN 0.223 nan 8.370 nan 0.000 0.429 342 V N 2.191 122.232 119.914 0.212 0.000 2.546 342 V HA 0.530 4.630 4.120 -0.034 0.000 0.284 342 V C 0.021 176.176 176.094 0.102 0.000 1.050 342 V CA -0.176 62.182 62.300 0.096 0.000 0.981 342 V CB 0.929 32.764 31.823 0.020 0.000 0.990 342 V HN 0.348 nan 8.190 nan 0.000 0.474 343 L N 5.447 126.684 121.223 0.023 0.000 2.434 343 L HA 0.518 4.837 4.340 -0.034 0.000 0.260 343 L C -2.770 173.957 176.870 -0.238 0.000 0.983 343 L CA -2.086 52.613 54.840 -0.235 0.000 0.820 343 L CB 2.657 44.531 42.059 -0.309 0.000 1.361 343 L HN 0.359 nan 8.230 nan 0.000 0.410 344 P HA 0.008 nan 4.420 nan 0.000 0.267 344 P C 0.463 177.549 177.300 -0.357 0.000 1.200 344 P CA 0.031 62.713 63.100 -0.696 0.000 0.772 344 P CB 0.744 31.940 31.700 -0.840 0.000 0.855 345 S N 1.013 116.575 115.700 -0.230 0.000 2.419 345 S HA -0.182 4.268 4.470 -0.034 0.000 0.233 345 S C 1.065 175.677 174.600 0.019 0.000 1.016 345 S CA 1.438 59.609 58.200 -0.050 0.000 0.974 345 S CB -0.839 62.361 63.200 -0.000 0.000 0.786 345 S HN 0.571 nan 8.310 nan 0.000 0.492 346 D N -0.115 120.308 120.400 0.039 0.000 2.319 346 D HA 0.140 4.760 4.640 -0.034 0.000 0.230 346 D C -0.275 176.153 176.300 0.215 0.000 1.094 346 D CA -0.522 53.539 54.000 0.102 0.000 0.856 346 D CB -0.644 40.202 40.800 0.077 0.000 0.915 346 D HN 0.257 nan 8.370 nan 0.000 0.517 347 F N 2.080 122.003 119.950 -0.045 0.000 2.429 347 F HA 0.348 4.855 4.527 -0.033 0.000 0.348 347 F C 1.263 177.076 175.800 0.022 0.000 1.109 347 F CA -1.086 56.897 58.000 -0.029 0.000 1.232 347 F CB 1.294 40.245 39.000 -0.082 0.000 1.157 347 F HN -0.065 nan 8.300 nan 0.000 0.564 348 S N 2.418 118.165 115.700 0.079 0.000 2.704 348 S HA 0.450 4.899 4.470 -0.034 0.000 0.296 348 S C 0.520 175.106 174.600 -0.023 0.000 1.138 348 S CA -0.956 57.274 58.200 0.050 0.000 0.875 348 S CB 1.843 65.027 63.200 -0.026 0.000 1.151 348 S HN 0.563 nan 8.310 nan 0.000 0.500 349 K N 0.623 120.969 120.400 -0.091 0.000 2.286 349 K HA -0.088 4.211 4.320 -0.034 0.000 0.203 349 K C 1.527 177.826 176.600 -0.502 0.000 1.045 349 K CA 1.196 57.239 56.287 -0.406 0.000 0.935 349 K CB -0.277 32.064 32.500 -0.265 0.000 0.737 349 K HN 0.504 nan 8.250 nan 0.000 0.460 350 K N 0.697 120.911 120.400 -0.310 0.000 2.283 350 K HA -0.092 4.207 4.320 -0.034 0.000 0.202 350 K C 0.856 177.250 176.600 -0.343 0.000 1.048 350 K CA 0.906 57.026 56.287 -0.279 0.000 0.948 350 K CB 0.121 32.505 32.500 -0.193 0.000 0.742 350 K HN 0.226 nan 8.250 nan 0.000 0.458 351 D N -0.204 119.915 120.400 -0.469 0.000 2.339 351 D HA 0.007 4.627 4.640 -0.034 0.000 0.217 351 D C 0.123 176.179 176.300 -0.407 0.000 1.050 351 D CA 0.491 54.083 54.000 -0.681 0.000 0.856 351 D CB 0.261 40.119 40.800 -1.570 0.000 0.922 351 D HN 0.254 nan 8.370 nan 0.000 0.518 352 Y N -0.539 119.631 120.300 -0.217 0.000 2.655 352 Y HA 0.498 5.028 4.550 -0.032 0.000 0.336 352 Y C -0.780 175.136 175.900 0.026 0.000 1.154 352 Y CA -1.578 56.543 58.100 0.036 0.000 1.055 352 Y CB 1.141 39.727 38.460 0.211 0.000 1.295 352 Y HN -0.333 nan 8.280 nan 0.000 0.465 353 K N 1.577 122.086 120.400 0.182 0.000 2.395 353 K HA 0.734 5.034 4.320 -0.034 0.000 0.247 353 K C -1.852 174.828 176.600 0.134 0.000 0.973 353 K CA -0.851 55.458 56.287 0.037 0.000 0.828 353 K CB 2.587 35.100 32.500 0.022 0.000 1.272 353 K HN 0.827 nan 8.250 nan 0.000 0.439 354 L N 1.719 122.963 121.223 0.035 0.000 2.325 354 L HA 0.490 4.810 4.340 -0.034 0.000 0.279 354 L C -0.733 176.061 176.870 -0.127 0.000 1.054 354 L CA -1.253 53.576 54.840 -0.019 0.000 0.804 354 L CB 1.819 43.864 42.059 -0.023 0.000 1.200 354 L HN 0.394 nan 8.230 nan 0.000 0.436 355 V N 3.384 123.112 119.914 -0.310 0.000 2.588 355 V HA 0.402 4.502 4.120 -0.034 0.000 0.304 355 V C -0.204 175.713 176.094 -0.295 0.000 1.042 355 V CA -0.647 61.460 62.300 -0.322 0.000 0.877 355 V CB 2.375 33.935 31.823 -0.439 0.000 0.996 355 V HN 0.393 nan 8.190 nan 0.000 0.425 356 V N 4.455 124.273 119.914 -0.160 0.000 2.472 356 V HA 0.617 4.717 4.120 -0.034 0.000 0.290 356 V C -0.260 175.824 176.094 -0.017 0.000 1.037 356 V CA -0.360 61.854 62.300 -0.143 0.000 0.908 356 V CB 1.663 33.326 31.823 -0.266 0.000 0.985 356 V HN 0.990 nan 8.190 nan 0.000 0.454 357 E N 2.293 122.509 120.200 0.026 0.000 2.354 357 E HA 0.292 4.622 4.350 -0.034 0.000 0.283 357 E C -1.230 175.402 176.600 0.053 0.000 0.938 357 E CA -0.740 55.697 56.400 0.061 0.000 0.777 357 E CB 1.665 31.426 29.700 0.103 0.000 1.222 357 E HN 0.781 nan 8.360 nan 0.000 0.423 358 D N 1.936 122.367 120.400 0.051 0.000 2.701 358 D HA -0.225 4.395 4.640 -0.034 0.000 0.235 358 D C 0.713 177.043 176.300 0.051 0.000 1.155 358 D CA 1.637 55.664 54.000 0.046 0.000 0.649 358 D CB -1.255 39.563 40.800 0.030 0.000 1.050 358 D HN 1.009 nan 8.370 nan 0.000 0.425 359 G N -0.415 108.425 108.800 0.066 0.000 2.160 359 G HA2 -0.348 3.592 3.960 -0.034 0.000 0.251 359 G HA3 -0.348 3.592 3.960 -0.034 0.000 0.251 359 G C 0.152 175.083 174.900 0.052 0.000 1.008 359 G CA 0.903 46.051 45.100 0.080 0.000 0.724 359 G HN 0.541 nan 8.290 nan 0.000 0.514 360 K N -1.066 119.348 120.400 0.024 0.000 2.508 360 K HA 0.696 4.996 4.320 -0.034 0.000 0.260 360 K C -0.999 175.597 176.600 -0.005 0.000 0.949 360 K CA -0.889 55.410 56.287 0.019 0.000 0.834 360 K CB 3.230 35.754 32.500 0.041 0.000 1.365 360 K HN 0.271 nan 8.250 nan 0.000 0.437 361 V N 3.445 123.345 119.914 -0.024 0.000 2.667 361 V HA 0.575 4.675 4.120 -0.034 0.000 0.308 361 V C -1.139 174.987 176.094 0.054 0.000 1.048 361 V CA -0.098 62.165 62.300 -0.062 0.000 0.928 361 V CB 1.530 33.259 31.823 -0.157 0.000 1.004 361 V HN 0.923 nan 8.190 nan 0.000 0.444 362 H N 3.861 122.921 119.070 -0.017 0.000 3.037 362 H HA 0.749 5.285 4.556 -0.033 0.000 0.355 362 H C -0.792 174.578 175.328 0.070 0.000 1.263 362 H CA -0.511 55.548 56.048 0.017 0.000 1.129 362 H CB 1.682 31.442 29.762 -0.003 0.000 1.861 362 H HN 0.837 nan 8.280 nan 0.000 0.546 363 A N 1.503 124.423 122.820 0.167 0.000 2.327 363 A HA 0.274 4.574 4.320 -0.034 0.000 0.283 363 A C -0.225 177.558 177.584 0.332 0.000 1.127 363 A CA -0.283 51.891 52.037 0.228 0.000 0.810 363 A CB 0.338 19.456 19.000 0.197 0.000 1.066 363 A HN 0.728 nan 8.150 nan 0.000 0.492 364 D N 1.125 121.724 120.400 0.332 0.000 2.505 364 D HA 0.576 5.196 4.640 -0.034 0.000 0.249 364 D C -1.488 175.077 176.300 0.442 0.000 1.082 364 D CA -0.012 54.177 54.000 0.315 0.000 0.839 364 D CB 1.325 42.250 40.800 0.208 0.000 1.317 364 D HN 0.560 nan 8.370 nan 0.000 0.497 365 Y N -0.554 119.912 120.300 0.277 0.000 2.702 365 Y HA 0.511 5.063 4.550 0.004 0.000 0.336 365 Y C -3.031 173.013 175.900 0.240 0.000 1.203 365 Y CA -1.950 56.325 58.100 0.292 0.000 1.072 365 Y CB -0.049 38.693 38.460 0.469 0.000 1.327 365 Y HN 0.072 nan 8.280 nan 0.000 0.456 366 P HA 0.332 nan 4.420 nan 0.000 0.265 366 P C -1.044 176.294 177.300 0.064 0.000 1.222 366 P CA 0.260 63.467 63.100 0.180 0.000 0.767 366 P CB 0.231 32.069 31.700 0.231 0.000 0.801 367 R N 0.989 121.443 120.500 -0.077 0.000 2.780 367 R HA 0.591 4.910 4.340 -0.034 0.000 0.280 367 R C -1.583 174.624 176.300 -0.156 0.000 1.016 367 R CA -1.090 54.909 56.100 -0.168 0.000 0.854 367 R CB 1.337 31.376 30.300 -0.434 0.000 1.293 367 R HN 0.265 nan 8.270 nan 0.000 0.483 368 E N 0.891 120.932 120.200 -0.266 0.000 2.275 368 E HA 0.410 4.740 4.350 -0.034 0.000 0.270 368 E C -1.540 174.819 176.600 -0.401 0.000 0.882 368 E CA -0.700 55.591 56.400 -0.182 0.000 0.758 368 E CB 1.532 31.172 29.700 -0.100 0.000 1.195 368 E HN 0.341 nan 8.360 nan 0.000 0.419 369 F N 2.993 122.916 119.950 -0.044 0.000 2.408 369 F HA 0.352 4.864 4.527 -0.026 0.000 0.325 369 F C 1.482 177.270 175.800 -0.020 0.000 1.082 369 F CA -0.466 57.516 58.000 -0.031 0.000 1.032 369 F CB 0.727 39.733 39.000 0.009 0.000 1.259 369 F HN 0.549 nan 8.300 nan 0.000 0.503 370 I N 0.795 121.446 120.570 0.135 0.000 2.439 370 I HA -0.169 3.981 4.170 -0.034 0.000 0.251 370 I C 0.105 176.291 176.117 0.115 0.000 1.139 370 I CA 1.010 62.343 61.300 0.054 0.000 1.438 370 I CB -0.247 37.720 38.000 -0.055 0.000 1.085 370 I HN 0.822 nan 8.210 nan 0.000 0.427 371 N N -0.774 118.051 118.700 0.207 0.000 3.378 371 N HA 0.021 4.741 4.740 -0.034 0.000 0.294 371 N C 0.033 175.648 175.510 0.174 0.000 1.544 371 N CA -0.420 52.734 53.050 0.173 0.000 0.872 371 N CB 0.287 38.873 38.487 0.165 0.000 1.670 371 N HN -0.065 nan 8.380 nan 0.000 0.551 372 K N -1.329 119.132 120.400 0.102 0.000 2.362 372 K HA 0.006 4.306 4.320 -0.034 0.000 0.200 372 K C -0.319 176.270 176.600 -0.017 0.000 1.046 372 K CA 1.343 57.652 56.287 0.036 0.000 0.952 372 K CB -0.214 32.295 32.500 0.014 0.000 0.753 372 K HN 0.370 nan 8.250 nan 0.000 0.466 373 D N -0.122 120.276 120.400 -0.004 0.000 2.347 373 D HA -0.013 4.607 4.640 -0.034 0.000 0.213 373 D C -0.402 175.607 176.300 -0.484 0.000 0.985 373 D CA 0.724 54.594 54.000 -0.216 0.000 0.879 373 D CB 0.055 40.711 40.800 -0.241 0.000 0.919 373 D HN 0.244 nan 8.370 nan 0.000 0.526 374 Y N -0.434 119.829 120.300 -0.061 0.000 2.409 374 Y HA 0.585 5.109 4.550 -0.044 0.000 0.343 374 Y C 0.908 176.561 175.900 -0.412 0.000 0.973 374 Y CA -0.775 57.250 58.100 -0.125 0.000 1.064 374 Y CB 2.624 41.116 38.460 0.053 0.000 1.207 374 Y HN -0.200 nan 8.280 nan 0.000 0.452 375 G N 1.744 110.163 108.800 -0.634 0.000 2.721 375 G HA2 0.536 4.476 3.960 -0.034 0.000 0.296 375 G HA3 0.536 4.476 3.960 -0.034 0.000 0.296 375 G C -3.278 170.834 174.900 -1.313 0.000 1.383 375 G CA -2.002 42.300 45.100 -1.329 0.000 0.788 375 G HN 0.218 nan 8.290 nan 0.000 0.500 376 P HA 0.179 nan 4.420 nan 0.000 0.260 376 P C -2.257 174.947 177.300 -0.161 0.000 1.172 376 P CA -0.217 62.703 63.100 -0.300 0.000 0.760 376 P CB 0.134 31.755 31.700 -0.131 0.000 0.773 377 P HA 0.031 nan 4.420 nan 0.000 0.266 377 P C -0.201 177.136 177.300 0.062 0.000 1.193 377 P CA 0.487 63.619 63.100 0.054 0.000 0.770 377 P CB 0.374 32.163 31.700 0.147 0.000 0.836 378 T N -1.365 113.216 114.554 0.045 0.000 2.901 378 T HA 0.749 5.079 4.350 -0.034 0.000 0.293 378 T C -0.407 174.325 174.700 0.054 0.000 1.084 378 T CA -0.802 61.334 62.100 0.060 0.000 1.008 378 T CB 1.251 70.138 68.868 0.031 0.000 1.170 378 T HN 0.250 nan 8.240 nan 0.000 0.509 379 V N -1.827 118.115 119.914 0.047 0.000 3.040 379 V HA 0.747 4.846 4.120 -0.034 0.000 0.312 379 V C -0.666 175.453 176.094 0.041 0.000 1.115 379 V CA -1.261 61.067 62.300 0.046 0.000 0.998 379 V CB 1.862 33.711 31.823 0.044 0.000 1.042 379 V HN 0.957 nan 8.190 nan 0.000 0.433 380 E N 1.489 121.727 120.200 0.064 0.000 2.366 380 E HA 0.571 4.901 4.350 -0.034 0.000 0.266 380 E C -0.163 176.495 176.600 0.098 0.000 1.051 380 E CA -0.062 56.391 56.400 0.087 0.000 0.884 380 E CB 1.951 31.727 29.700 0.125 0.000 1.006 380 E HN 1.084 nan 8.360 nan 0.000 0.417 381 V N -0.751 119.227 119.914 0.107 0.000 3.160 381 V HA 0.733 4.832 4.120 -0.034 0.000 0.310 381 V C -0.489 175.762 176.094 0.262 0.000 1.181 381 V CA -0.783 61.577 62.300 0.099 0.000 1.047 381 V CB 2.493 34.266 31.823 -0.085 0.000 1.068 381 V HN 0.973 nan 8.190 nan 0.000 0.441 382 H N 0.192 119.424 119.070 0.271 0.000 2.887 382 H HA 0.571 5.107 4.556 -0.034 0.000 0.290 382 H C -0.695 174.776 175.328 0.238 0.000 1.429 382 H CA 0.131 56.324 56.048 0.243 0.000 1.137 382 H CB 1.217 31.070 29.762 0.150 0.000 1.824 382 H HN 1.534 nan 8.280 nan 0.000 0.520 383 Q N 0.000 119.999 119.800 0.331 0.000 2.315 383 Q HA 0.000 4.320 4.340 -0.034 0.000 0.214 383 Q CA 0.000 55.902 55.803 0.165 0.000 1.022 383 Q CB 0.000 28.829 28.738 0.151 0.000 1.108 383 Q HN 0.000 nan 8.270 nan 0.000 0.481