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 2bv7_1_A DATA FIRST_RESID 8 DATA SEQUENCE LLRPLPADKQ IETGPFLEAV SHLPPFFDCL GSPVFTPIKA DISGNITKIK DATA SEQUENCE AVYDTNPTKF RTLQNILEVE KEMYGAEWPK VGATLALMWL KRGLRFIQVF DATA SEQUENCE LQSICDGERD ENHPNLIRVN ATKAYEMALK KYHGWIVQKI FQAALYAAPY DATA SEQUENCE KSDFLKALSK GQNVTEEECL EKVRLFLVNY TATIDVIYEM YTRMNAELNY DATA SEQUENCE KV 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.975 176.870 0.175 0.000 1.165 8 L CA 0.000 54.960 54.840 0.200 0.000 0.813 8 L CB 0.000 42.131 42.059 0.120 0.000 0.961 9 L N 1.928 123.250 121.223 0.165 0.000 2.472 9 L HA 0.374 4.688 4.340 -0.044 0.000 0.260 9 L C 0.849 177.790 176.870 0.118 0.000 1.209 9 L CA 0.164 55.100 54.840 0.160 0.000 0.817 9 L CB 0.225 42.392 42.059 0.179 0.000 1.106 9 L HN 0.432 nan 8.230 nan 0.000 0.479 10 R N 1.506 122.081 120.500 0.125 0.000 2.734 10 R HA 0.129 4.442 4.340 -0.044 0.000 0.266 10 R C -2.117 174.230 176.300 0.079 0.000 1.044 10 R CA -1.428 54.730 56.100 0.098 0.000 1.128 10 R CB -0.311 30.052 30.300 0.104 0.000 1.010 10 R HN 0.385 nan 8.270 nan 0.000 0.461 11 P HA -0.068 nan 4.420 nan 0.000 0.267 11 P C -0.547 176.781 177.300 0.047 0.000 1.200 11 P CA -0.268 62.860 63.100 0.045 0.000 0.772 11 P CB 0.384 32.107 31.700 0.037 0.000 0.855 12 L N 6.011 127.256 121.223 0.037 0.000 2.477 12 L HA 0.216 4.530 4.340 -0.044 0.000 0.272 12 L C -2.025 174.862 176.870 0.028 0.000 1.157 12 L CA -1.320 53.539 54.840 0.033 0.000 0.889 12 L CB -0.747 41.325 42.059 0.021 0.000 1.158 12 L HN 0.322 nan 8.230 nan 0.000 0.473 13 P HA 0.104 nan 4.420 nan 0.000 0.269 13 P C 0.109 177.420 177.300 0.018 0.000 1.215 13 P CA 0.087 63.203 63.100 0.025 0.000 0.780 13 P CB 0.695 32.411 31.700 0.027 0.000 0.898 14 A N 2.639 125.469 122.820 0.016 0.000 1.978 14 A HA -0.203 4.090 4.320 -0.044 0.000 0.220 14 A C 1.560 179.150 177.584 0.010 0.000 1.170 14 A CA 1.991 54.035 52.037 0.012 0.000 0.636 14 A CB -1.159 17.847 19.000 0.011 0.000 0.810 14 A HN 0.680 nan 8.150 nan 0.000 0.448 15 D N -1.468 118.938 120.400 0.011 0.000 2.363 15 D HA -0.058 4.555 4.640 -0.044 0.000 0.226 15 D C 0.544 176.849 176.300 0.008 0.000 1.020 15 D CA 0.635 54.640 54.000 0.009 0.000 0.892 15 D CB -0.486 40.319 40.800 0.009 0.000 0.900 15 D HN 0.483 nan 8.370 nan 0.000 0.531 16 K N -0.980 119.426 120.400 0.010 0.000 3.281 16 K HA -0.144 4.150 4.320 -0.044 0.000 0.295 16 K C -0.653 175.950 176.600 0.005 0.000 1.233 16 K CA 0.538 56.830 56.287 0.008 0.000 0.866 16 K CB -1.123 31.381 32.500 0.007 0.000 1.265 16 K HN 0.296 nan 8.250 nan 0.000 0.482 17 Q N 0.674 120.479 119.800 0.009 0.000 2.377 17 Q HA 0.293 4.607 4.340 -0.044 0.000 0.249 17 Q C 0.103 176.108 176.000 0.008 0.000 1.005 17 Q CA 0.008 55.815 55.803 0.006 0.000 0.912 17 Q CB 0.556 29.301 28.738 0.012 0.000 1.223 17 Q HN 0.281 nan 8.270 nan 0.000 0.459 18 I N 2.427 122.988 120.570 -0.015 0.000 2.379 18 I HA 0.021 4.165 4.170 -0.044 0.000 0.290 18 I C 0.770 176.884 176.117 -0.005 0.000 1.063 18 I CA -0.020 61.267 61.300 -0.022 0.000 1.351 18 I CB 0.459 38.391 38.000 -0.113 0.000 1.410 18 I HN 0.280 nan 8.210 nan 0.000 0.505 19 E N 4.557 124.784 120.200 0.044 0.000 2.376 19 E HA 0.014 4.338 4.350 -0.044 0.000 0.266 19 E C 0.758 177.388 176.600 0.050 0.000 1.009 19 E CA -0.038 56.399 56.400 0.061 0.000 0.902 19 E CB 0.859 30.608 29.700 0.082 0.000 0.972 19 E HN 0.606 nan 8.360 nan 0.000 0.439 20 T N 2.509 117.057 114.554 -0.009 0.000 2.777 20 T HA -0.134 4.189 4.350 -0.044 0.000 0.266 20 T C 1.728 176.264 174.700 -0.275 0.000 1.040 20 T CA 1.172 63.194 62.100 -0.130 0.000 1.141 20 T CB -0.203 68.523 68.868 -0.235 0.000 0.868 20 T HN 0.715 nan 8.240 nan 0.000 0.444 21 G N 2.480 111.034 108.800 -0.410 0.000 2.511 21 G HA2 -0.145 3.789 3.960 -0.044 0.000 0.216 21 G HA3 -0.145 3.789 3.960 -0.044 0.000 0.216 21 G C -0.693 174.184 174.900 -0.038 0.000 1.218 21 G CA 0.646 45.571 45.100 -0.292 0.000 0.788 21 G HN 0.397 nan 8.290 nan 0.000 0.560 22 P HA -0.090 nan 4.420 nan 0.000 0.218 22 P C 1.524 178.904 177.300 0.134 0.000 1.148 22 P CA 0.605 63.764 63.100 0.098 0.000 0.822 22 P CB -0.093 31.676 31.700 0.115 0.000 0.784 23 F N 0.377 120.331 119.950 0.007 0.000 2.075 23 F HA -0.165 4.350 4.527 -0.021 0.000 0.297 23 F C 1.956 177.779 175.800 0.039 0.000 1.113 23 F CA 1.541 59.564 58.000 0.037 0.000 1.218 23 F CB -1.013 37.998 39.000 0.019 0.000 0.984 23 F HN -0.271 nan 8.300 nan 0.000 0.472 24 L N 0.188 121.381 121.223 -0.051 0.000 2.046 24 L HA -0.216 4.098 4.340 -0.044 0.000 0.208 24 L C 2.472 179.251 176.870 -0.151 0.000 1.077 24 L CA 1.674 56.419 54.840 -0.159 0.000 0.747 24 L CB -0.889 41.140 42.059 -0.050 0.000 0.896 24 L HN 0.217 nan 8.230 nan 0.000 0.432 25 E N 0.176 120.330 120.200 -0.077 0.000 2.049 25 E HA -0.285 4.039 4.350 -0.044 0.000 0.198 25 E C 2.283 178.836 176.600 -0.079 0.000 1.007 25 E CA 1.434 57.794 56.400 -0.067 0.000 0.809 25 E CB -0.188 29.523 29.700 0.019 0.000 0.749 25 E HN 0.536 nan 8.360 nan 0.000 0.450 26 A N 1.168 123.999 122.820 0.018 0.000 1.845 26 A HA -0.168 4.126 4.320 -0.044 0.000 0.215 26 A C 2.562 180.209 177.584 0.105 0.000 1.195 26 A CA 1.973 54.109 52.037 0.165 0.000 0.616 26 A CB -1.033 18.056 19.000 0.149 0.000 0.832 26 A HN 0.250 nan 8.150 nan 0.000 0.443 27 V N -0.830 119.015 119.914 -0.115 0.000 2.759 27 V HA -0.154 3.940 4.120 -0.044 0.000 0.256 27 V C 2.300 178.378 176.094 -0.026 0.000 1.080 27 V CA 2.349 64.600 62.300 -0.082 0.000 1.101 27 V CB -1.409 30.225 31.823 -0.314 0.000 0.698 27 V HN 0.744 nan 8.190 nan 0.000 0.477 28 S N -0.442 115.191 115.700 -0.112 0.000 2.507 28 S HA -0.197 4.247 4.470 -0.044 0.000 0.235 28 S C 1.760 176.294 174.600 -0.111 0.000 0.988 28 S CA 1.164 59.290 58.200 -0.124 0.000 0.944 28 S CB -1.047 62.042 63.200 -0.185 0.000 0.762 28 S HN 0.795 nan 8.310 nan 0.000 0.526 29 H N 0.894 120.001 119.070 0.063 0.000 2.547 29 H HA 0.266 4.838 4.556 0.027 0.000 0.272 29 H C 1.749 177.209 175.328 0.220 0.000 0.989 29 H CA 0.848 56.956 56.048 0.101 0.000 1.214 29 H CB 0.010 29.843 29.762 0.118 0.000 1.389 29 H HN 0.450 nan 8.280 nan 0.000 0.577 30 L N 0.300 121.715 121.223 0.320 0.000 2.102 30 L HA -0.004 4.310 4.340 -0.044 0.000 0.202 30 L C -0.411 176.767 176.870 0.513 0.000 1.076 30 L CA 0.477 55.568 54.840 0.418 0.000 0.761 30 L CB -1.403 40.849 42.059 0.320 0.000 0.921 30 L HN 0.122 nan 8.230 nan 0.000 0.444 31 P HA -0.107 nan 4.420 nan 0.000 0.218 31 P C -1.432 176.042 177.300 0.290 0.000 1.148 31 P CA 1.314 64.544 63.100 0.217 0.000 0.822 31 P CB -0.986 30.695 31.700 -0.032 0.000 0.784 32 P HA -0.162 nan 4.420 nan 0.000 0.217 32 P C 1.075 178.379 177.300 0.007 0.000 1.148 32 P CA 1.222 64.326 63.100 0.007 0.000 0.828 32 P CB -0.616 30.989 31.700 -0.158 0.000 0.783 33 F N -2.472 117.561 119.950 0.137 0.000 2.365 33 F HA -0.069 4.428 4.527 -0.051 0.000 0.300 33 F C 1.940 177.740 175.800 -0.000 0.000 1.090 33 F CA 1.032 59.047 58.000 0.024 0.000 1.408 33 F CB -1.119 37.846 39.000 -0.058 0.000 1.060 33 F HN -0.127 nan 8.300 nan 0.000 0.534 34 F N 0.276 120.304 119.950 0.130 0.000 2.234 34 F HA -0.184 4.318 4.527 -0.042 0.000 0.299 34 F C 1.989 177.787 175.800 -0.005 0.000 1.087 34 F CA 0.985 59.001 58.000 0.026 0.000 1.340 34 F CB -0.415 38.609 39.000 0.039 0.000 1.031 34 F HN -0.071 nan 8.300 nan 0.000 0.500 35 D N -0.960 119.555 120.400 0.191 0.000 2.371 35 D HA -0.054 4.560 4.640 -0.044 0.000 0.221 35 D C 1.158 177.493 176.300 0.058 0.000 0.986 35 D CA 0.739 54.801 54.000 0.104 0.000 0.899 35 D CB -0.237 40.596 40.800 0.055 0.000 0.902 35 D HN 0.299 nan 8.370 nan 0.000 0.530 36 C N 0.398 119.723 119.300 0.042 0.000 2.760 36 C HA 0.303 4.737 4.460 -0.044 0.000 0.293 36 C C 2.072 177.081 174.990 0.032 0.000 1.383 36 C CA -0.422 58.612 59.018 0.027 0.000 1.771 36 C CB -1.007 26.736 27.740 0.007 0.000 2.353 36 C HN 0.273 nan 8.230 nan 0.000 0.578 37 L N 0.782 121.993 121.223 -0.020 0.000 2.585 37 L HA 0.262 4.576 4.340 -0.044 0.000 0.226 37 L C 1.851 178.739 176.870 0.029 0.000 1.113 37 L CA 0.910 55.669 54.840 -0.135 0.000 0.876 37 L CB -0.197 41.416 42.059 -0.743 0.000 1.072 37 L HN 0.498 nan 8.230 nan 0.000 0.468 38 G N 0.314 109.176 108.800 0.104 0.000 2.137 38 G HA2 -0.257 3.677 3.960 -0.044 0.000 0.237 38 G HA3 -0.257 3.677 3.960 -0.044 0.000 0.237 38 G C 0.120 175.125 174.900 0.176 0.000 1.002 38 G CA 0.367 45.545 45.100 0.130 0.000 0.702 38 G HN 0.334 nan 8.290 nan 0.000 0.515 39 S N -0.998 114.864 115.700 0.269 0.000 2.543 39 S HA 0.677 5.120 4.470 -0.044 0.000 0.273 39 S C -1.903 172.797 174.600 0.168 0.000 1.152 39 S CA -0.287 58.031 58.200 0.197 0.000 0.910 39 S CB 1.737 65.022 63.200 0.142 0.000 1.105 39 S HN -0.084 nan 8.310 nan 0.000 0.465 40 P HA 0.019 nan 4.420 nan 0.000 0.231 40 P C 1.134 178.371 177.300 -0.104 0.000 1.158 40 P CA 0.264 63.359 63.100 -0.008 0.000 0.763 40 P CB 0.177 31.857 31.700 -0.032 0.000 0.805 41 V N -1.686 118.084 119.914 -0.241 0.000 3.305 41 V HA -0.119 3.975 4.120 -0.044 0.000 0.269 41 V C 1.076 176.781 176.094 -0.648 0.000 1.157 41 V CA 1.395 63.411 62.300 -0.473 0.000 1.157 41 V CB -1.089 30.372 31.823 -0.602 0.000 0.772 41 V HN -0.002 nan 8.190 nan 0.000 0.498 42 F N -0.053 119.836 119.950 -0.103 0.000 2.731 42 F HA 0.083 4.583 4.527 -0.045 0.000 0.298 42 F C 2.468 178.223 175.800 -0.074 0.000 1.106 42 F CA 0.903 58.861 58.000 -0.070 0.000 1.329 42 F CB -0.730 38.304 39.000 0.058 0.000 1.100 42 F HN 0.273 nan 8.300 nan 0.000 0.592 43 T N -1.683 112.892 114.554 0.035 0.000 2.803 43 T HA -0.107 4.217 4.350 -0.044 0.000 0.269 43 T C -0.485 174.149 174.700 -0.110 0.000 1.052 43 T CA 0.936 63.017 62.100 -0.031 0.000 1.136 43 T CB -1.523 67.324 68.868 -0.035 0.000 0.864 43 T HN 0.082 nan 8.240 nan 0.000 0.467 44 P HA 0.130 nan 4.420 nan 0.000 0.219 44 P C 1.252 178.431 177.300 -0.202 0.000 1.150 44 P CA 0.557 63.543 63.100 -0.191 0.000 0.814 44 P CB -0.163 31.387 31.700 -0.250 0.000 0.787 45 I N -0.383 120.048 120.570 -0.233 0.000 2.286 45 I HA -0.143 4.001 4.170 -0.044 0.000 0.245 45 I C 2.407 178.349 176.117 -0.292 0.000 1.104 45 I CA 1.430 62.609 61.300 -0.201 0.000 1.397 45 I CB -0.773 37.148 38.000 -0.132 0.000 1.072 45 I HN -0.155 nan 8.210 nan 0.000 0.417 46 K N 1.314 121.471 120.400 -0.405 0.000 2.026 46 K HA -0.165 4.128 4.320 -0.044 0.000 0.208 46 K C 2.200 178.592 176.600 -0.347 0.000 1.048 46 K CA 1.597 57.490 56.287 -0.657 0.000 0.929 46 K CB -0.184 32.057 32.500 -0.431 0.000 0.713 46 K HN 0.299 nan 8.250 nan 0.000 0.439 47 A N 1.653 124.346 122.820 -0.211 0.000 1.972 47 A HA -0.214 4.080 4.320 -0.044 0.000 0.219 47 A C 1.953 179.463 177.584 -0.124 0.000 1.169 47 A CA 1.966 53.918 52.037 -0.142 0.000 0.635 47 A CB -0.566 18.366 19.000 -0.114 0.000 0.810 47 A HN 0.595 nan 8.150 nan 0.000 0.446 48 D N -0.151 120.174 120.400 -0.126 0.000 2.103 48 D HA -0.096 4.518 4.640 -0.044 0.000 0.199 48 D C 1.947 178.215 176.300 -0.053 0.000 0.978 48 D CA 1.178 55.130 54.000 -0.080 0.000 0.829 48 D CB -0.086 40.689 40.800 -0.042 0.000 0.981 48 D HN 0.466 nan 8.370 nan 0.000 0.464 49 I N 0.858 121.379 120.570 -0.081 0.000 2.179 49 I HA -0.246 3.897 4.170 -0.044 0.000 0.242 49 I C 2.546 178.637 176.117 -0.044 0.000 1.088 49 I CA 0.787 62.063 61.300 -0.039 0.000 1.357 49 I CB -0.188 37.773 38.000 -0.065 0.000 1.051 49 I HN -0.010 nan 8.210 nan 0.000 0.409 50 S N 0.783 116.423 115.700 -0.099 0.000 2.382 50 S HA -0.123 4.321 4.470 -0.044 0.000 0.228 50 S C 2.105 176.680 174.600 -0.042 0.000 1.027 50 S CA 1.277 59.434 58.200 -0.070 0.000 0.991 50 S CB -0.768 62.378 63.200 -0.091 0.000 0.823 50 S HN 0.640 nan 8.310 nan 0.000 0.469 51 G N 2.752 111.523 108.800 -0.048 0.000 2.421 51 G HA2 -0.238 3.696 3.960 -0.044 0.000 0.216 51 G HA3 -0.238 3.696 3.960 -0.044 0.000 0.216 51 G C 1.384 176.280 174.900 -0.008 0.000 1.171 51 G CA 0.783 45.863 45.100 -0.034 0.000 0.775 51 G HN 0.426 nan 8.290 nan 0.000 0.543 52 N N 0.575 119.281 118.700 0.010 0.000 2.188 52 N HA -0.015 4.699 4.740 -0.044 0.000 0.184 52 N C 2.273 177.820 175.510 0.060 0.000 1.018 52 N CA 0.677 53.757 53.050 0.049 0.000 0.858 52 N CB -0.160 38.381 38.487 0.091 0.000 0.989 52 N HN 0.348 nan 8.380 nan 0.000 0.426 53 I N 1.015 121.611 120.570 0.045 0.000 2.179 53 I HA -0.246 3.897 4.170 -0.044 0.000 0.242 53 I C 2.015 178.152 176.117 0.034 0.000 1.088 53 I CA 1.098 62.422 61.300 0.040 0.000 1.357 53 I CB -0.586 37.414 38.000 -0.000 0.000 1.051 53 I HN 0.085 nan 8.210 nan 0.000 0.409 54 T N 0.726 115.290 114.554 0.017 0.000 2.699 54 T HA -0.223 4.101 4.350 -0.044 0.000 0.268 54 T C 1.872 176.589 174.700 0.028 0.000 1.036 54 T CA 1.468 63.578 62.100 0.017 0.000 1.147 54 T CB -0.209 68.659 68.868 0.001 0.000 0.862 54 T HN 0.332 nan 8.240 nan 0.000 0.446 55 K N 0.435 120.852 120.400 0.028 0.000 2.057 55 K HA 0.047 4.341 4.320 -0.044 0.000 0.206 55 K C 2.220 178.840 176.600 0.035 0.000 1.050 55 K CA 1.120 57.423 56.287 0.028 0.000 0.935 55 K CB -0.282 32.233 32.500 0.026 0.000 0.715 55 K HN 0.343 nan 8.250 nan 0.000 0.439 56 I N 1.146 121.750 120.570 0.056 0.000 2.252 56 I HA -0.246 3.897 4.170 -0.044 0.000 0.245 56 I C 2.514 178.677 176.117 0.075 0.000 1.102 56 I CA 1.079 62.416 61.300 0.063 0.000 1.385 56 I CB -0.184 37.884 38.000 0.113 0.000 1.064 56 I HN 0.106 nan 8.210 nan 0.000 0.414 57 K N 1.418 121.873 120.400 0.091 0.000 2.103 57 K HA -0.213 4.081 4.320 -0.044 0.000 0.207 57 K C 2.215 178.901 176.600 0.143 0.000 1.048 57 K CA 1.522 57.896 56.287 0.146 0.000 0.930 57 K CB -0.114 32.449 32.500 0.104 0.000 0.716 57 K HN 0.314 nan 8.250 nan 0.000 0.444 58 A N 0.530 123.393 122.820 0.072 0.000 1.883 58 A HA -0.130 4.163 4.320 -0.044 0.000 0.217 58 A C 2.230 179.826 177.584 0.019 0.000 1.186 58 A CA 1.760 53.824 52.037 0.045 0.000 0.624 58 A CB -0.660 18.357 19.000 0.029 0.000 0.822 58 A HN 0.175 nan 8.150 nan 0.000 0.444 59 V N -1.410 118.483 119.914 -0.035 0.000 2.358 59 V HA -0.254 3.840 4.120 -0.044 0.000 0.246 59 V C 2.366 178.299 176.094 -0.269 0.000 1.047 59 V CA 2.040 64.222 62.300 -0.197 0.000 1.035 59 V CB -1.025 30.606 31.823 -0.319 0.000 0.658 59 V HN 0.719 nan 8.190 nan 0.000 0.452 60 Y N 1.657 121.823 120.300 -0.223 0.000 2.145 60 Y HA -0.247 4.271 4.550 -0.053 0.000 0.286 60 Y C 2.292 178.260 175.900 0.113 0.000 1.145 60 Y CA 1.996 60.079 58.100 -0.028 0.000 1.148 60 Y CB -0.456 38.033 38.460 0.049 0.000 0.981 60 Y HN 0.314 nan 8.280 nan 0.000 0.507 61 D N -0.600 119.810 120.400 0.016 0.000 2.218 61 D HA -0.159 4.455 4.640 -0.044 0.000 0.204 61 D C 2.287 178.562 176.300 -0.043 0.000 0.976 61 D CA 1.862 55.821 54.000 -0.069 0.000 0.853 61 D CB -0.561 40.261 40.800 0.038 0.000 0.939 61 D HN 0.608 nan 8.370 nan 0.000 0.481 62 T N -2.204 112.369 114.554 0.033 0.000 2.962 62 T HA -0.129 4.194 4.350 -0.044 0.000 0.270 62 T C 0.927 175.698 174.700 0.117 0.000 1.088 62 T CA 0.629 62.781 62.100 0.086 0.000 1.127 62 T CB 0.198 69.145 68.868 0.131 0.000 0.883 62 T HN -0.101 nan 8.240 nan 0.000 0.493 63 N N 0.603 119.406 118.700 0.171 0.000 3.111 63 N HA 0.235 4.949 4.740 -0.044 0.000 0.200 63 N C -2.921 172.611 175.510 0.037 0.000 1.464 63 N CA -1.076 52.024 53.050 0.084 0.000 0.758 63 N CB 1.432 39.935 38.487 0.026 0.000 1.548 63 N HN -0.034 nan 8.380 nan 0.000 0.595 64 P HA -0.074 nan 4.420 nan 0.000 0.218 64 P C 1.104 178.376 177.300 -0.047 0.000 1.148 64 P CA 1.506 64.340 63.100 -0.443 0.000 0.822 64 P CB 0.412 31.800 31.700 -0.520 0.000 0.784 65 T N -0.533 113.990 114.554 -0.053 0.000 2.737 65 T HA -0.152 4.172 4.350 -0.044 0.000 0.265 65 T C 1.782 176.443 174.700 -0.066 0.000 1.038 65 T CA 1.329 63.412 62.100 -0.028 0.000 1.144 65 T CB -0.524 68.314 68.868 -0.049 0.000 0.866 65 T HN 0.195 nan 8.240 nan 0.000 0.434 66 K N 0.276 120.559 120.400 -0.196 0.000 2.148 66 K HA -0.010 4.283 4.320 -0.044 0.000 0.204 66 K C 0.348 176.681 176.600 -0.446 0.000 1.050 66 K CA 1.045 57.084 56.287 -0.413 0.000 0.942 66 K CB -0.093 31.988 32.500 -0.698 0.000 0.724 66 K HN 0.301 nan 8.250 nan 0.000 0.446 67 F N 0.380 120.386 119.950 0.093 0.000 2.837 67 F HA 0.331 4.835 4.527 -0.038 0.000 0.298 67 F C 1.428 177.404 175.800 0.294 0.000 1.161 67 F CA -0.562 57.553 58.000 0.192 0.000 1.353 67 F CB 0.188 39.347 39.000 0.265 0.000 0.951 67 F HN -0.067 nan 8.300 nan 0.000 0.508 68 R N 0.556 121.241 120.500 0.308 0.000 2.091 68 R HA -0.111 4.202 4.340 -0.044 0.000 0.238 68 R C 0.774 177.202 176.300 0.213 0.000 1.136 68 R CA 1.750 58.025 56.100 0.291 0.000 0.959 68 R CB -0.131 30.265 30.300 0.159 0.000 0.856 68 R HN 0.380 nan 8.270 nan 0.000 0.437 69 T N -3.446 111.202 114.554 0.156 0.000 2.950 69 T HA 0.293 4.617 4.350 -0.044 0.000 0.288 69 T C 1.360 176.112 174.700 0.086 0.000 1.035 69 T CA -0.898 61.255 62.100 0.088 0.000 1.028 69 T CB 1.572 70.470 68.868 0.051 0.000 1.109 69 T HN 0.048 nan 8.240 nan 0.000 0.514 70 L N 0.405 121.631 121.223 0.005 0.000 2.083 70 L HA -0.107 4.207 4.340 -0.044 0.000 0.209 70 L C 3.112 179.999 176.870 0.028 0.000 1.083 70 L CA 1.478 56.309 54.840 -0.014 0.000 0.752 70 L CB -0.560 41.407 42.059 -0.153 0.000 0.899 70 L HN 0.849 nan 8.230 nan 0.000 0.433 71 Q N 0.718 120.525 119.800 0.012 0.000 2.124 71 Q HA -0.218 4.096 4.340 -0.044 0.000 0.202 71 Q C 1.854 177.876 176.000 0.037 0.000 0.977 71 Q CA 1.837 57.645 55.803 0.007 0.000 0.850 71 Q CB -0.012 28.722 28.738 -0.006 0.000 0.901 71 Q HN 0.597 nan 8.270 nan 0.000 0.429 72 N N 0.066 118.807 118.700 0.068 0.000 2.104 72 N HA -0.176 4.538 4.740 -0.044 0.000 0.190 72 N C 1.850 177.477 175.510 0.195 0.000 1.024 72 N CA 1.431 54.533 53.050 0.087 0.000 0.853 72 N CB -0.171 38.372 38.487 0.094 0.000 1.008 72 N HN 0.236 nan 8.380 nan 0.000 0.424 73 I N 0.641 121.397 120.570 0.310 0.000 2.118 73 I HA -0.299 3.845 4.170 -0.044 0.000 0.241 73 I C 1.833 178.127 176.117 0.295 0.000 1.070 73 I CA 1.125 62.671 61.300 0.410 0.000 1.327 73 I CB -0.257 37.894 38.000 0.252 0.000 1.034 73 I HN 0.117 nan 8.210 nan 0.000 0.405 74 L N 0.352 121.691 121.223 0.194 0.000 2.017 74 L HA -0.204 4.110 4.340 -0.044 0.000 0.208 74 L C 2.442 179.276 176.870 -0.060 0.000 1.073 74 L CA 1.810 56.783 54.840 0.222 0.000 0.745 74 L CB -0.800 41.350 42.059 0.152 0.000 0.894 74 L HN 0.207 nan 8.230 nan 0.000 0.432 75 E N -1.013 119.136 120.200 -0.085 0.000 2.031 75 E HA -0.195 4.128 4.350 -0.044 0.000 0.193 75 E C 2.260 178.745 176.600 -0.191 0.000 0.994 75 E CA 1.516 57.801 56.400 -0.191 0.000 0.800 75 E CB -0.228 29.407 29.700 -0.110 0.000 0.752 75 E HN 0.222 nan 8.360 nan 0.000 0.447 76 V N 1.532 121.414 119.914 -0.054 0.000 2.295 76 V HA -0.264 3.830 4.120 -0.044 0.000 0.246 76 V C 2.074 178.184 176.094 0.027 0.000 1.049 76 V CA 1.942 64.228 62.300 -0.024 0.000 1.024 76 V CB -0.477 31.335 31.823 -0.018 0.000 0.648 76 V HN 0.254 nan 8.190 nan 0.000 0.447 77 E N -0.109 120.194 120.200 0.172 0.000 2.153 77 E HA -0.269 4.054 4.350 -0.044 0.000 0.194 77 E C 2.262 178.870 176.600 0.012 0.000 0.988 77 E CA 1.257 57.847 56.400 0.317 0.000 0.811 77 E CB -0.143 29.919 29.700 0.604 0.000 0.746 77 E HN 0.555 nan 8.360 nan 0.000 0.466 78 K N 1.170 121.155 120.400 -0.692 0.000 2.026 78 K HA -0.214 4.080 4.320 -0.044 0.000 0.208 78 K C 2.240 178.623 176.600 -0.362 0.000 1.048 78 K CA 1.265 56.924 56.287 -1.048 0.000 0.929 78 K CB 0.074 31.639 32.500 -1.558 0.000 0.713 78 K HN -0.072 nan 8.250 nan 0.000 0.439 79 E N 0.902 120.933 120.200 -0.282 0.000 2.051 79 E HA -0.196 4.128 4.350 -0.044 0.000 0.192 79 E C 1.992 178.511 176.600 -0.134 0.000 0.991 79 E CA 1.536 57.832 56.400 -0.172 0.000 0.799 79 E CB -0.116 29.492 29.700 -0.154 0.000 0.748 79 E HN 0.401 nan 8.360 nan 0.000 0.449 80 M N -0.872 118.633 119.600 -0.158 0.000 2.067 80 M HA -0.199 4.255 4.480 -0.044 0.000 0.260 80 M C 1.713 177.818 176.300 -0.325 0.000 1.069 80 M CA 1.641 56.762 55.300 -0.299 0.000 1.117 80 M CB -0.274 32.023 32.600 -0.504 0.000 1.334 80 M HN 0.112 nan 8.290 nan 0.000 0.407 81 Y N -0.460 119.880 120.300 0.066 0.000 2.449 81 Y HA 0.325 4.848 4.550 -0.046 0.000 0.254 81 Y C 1.634 177.599 175.900 0.110 0.000 1.140 81 Y CA 0.251 58.419 58.100 0.112 0.000 1.272 81 Y CB -0.414 38.162 38.460 0.193 0.000 1.114 81 Y HN 0.415 nan 8.280 nan 0.000 0.525 82 G N 1.351 110.260 108.800 0.181 0.000 2.583 82 G HA2 -0.411 3.523 3.960 -0.044 0.000 0.292 82 G HA3 -0.411 3.523 3.960 -0.044 0.000 0.292 82 G C 1.469 176.490 174.900 0.202 0.000 1.203 82 G CA 0.652 45.830 45.100 0.130 0.000 0.987 82 G HN 0.565 nan 8.290 nan 0.000 0.554 83 A N -0.425 122.487 122.820 0.154 0.000 2.070 83 A HA 0.104 4.397 4.320 -0.044 0.000 0.220 83 A C 2.151 179.834 177.584 0.165 0.000 1.159 83 A CA 2.368 54.494 52.037 0.148 0.000 0.656 83 A CB -0.470 18.587 19.000 0.094 0.000 0.800 83 A HN 0.877 nan 8.150 nan 0.000 0.453 84 E N -1.546 118.762 120.200 0.180 0.000 2.153 84 E HA -0.177 4.147 4.350 -0.044 0.000 0.194 84 E C 0.517 177.208 176.600 0.153 0.000 0.988 84 E CA 0.092 56.576 56.400 0.140 0.000 0.811 84 E CB -0.077 29.709 29.700 0.143 0.000 0.746 84 E HN 0.695 nan 8.360 nan 0.000 0.466 85 W N 1.955 123.296 121.300 0.067 0.000 2.181 85 W HA 0.066 4.697 4.660 -0.048 0.000 0.335 85 W C -1.809 174.730 176.519 0.033 0.000 1.310 85 W CA -1.574 55.802 57.345 0.052 0.000 1.226 85 W CB 0.820 30.346 29.460 0.109 0.000 1.155 85 W HN -0.024 nan 8.180 nan 0.000 0.565 86 P HA 0.025 nan 4.420 nan 0.000 0.262 86 P C -0.187 176.750 177.300 -0.606 0.000 1.304 86 P CA 0.336 62.530 63.100 -1.510 0.000 0.859 86 P CB 0.223 30.894 31.700 -1.716 0.000 1.310 87 K N 0.881 121.103 120.400 -0.296 0.000 3.006 87 K HA 0.332 4.626 4.320 -0.044 0.000 0.265 87 K C -0.805 175.706 176.600 -0.149 0.000 1.279 87 K CA -0.170 56.024 56.287 -0.156 0.000 1.229 87 K CB -0.380 32.045 32.500 -0.125 0.000 1.555 87 K HN -0.086 nan 8.250 nan 0.000 0.300 88 V N 0.032 119.834 119.914 -0.187 0.000 3.167 88 V HA 0.561 4.655 4.120 -0.044 0.000 0.293 88 V C 0.112 176.079 176.094 -0.212 0.000 1.379 88 V CA 0.321 62.458 62.300 -0.272 0.000 1.019 88 V CB 1.542 33.055 31.823 -0.516 0.000 1.115 88 V HN 0.777 nan 8.190 nan 0.000 0.442 89 G N 3.891 112.558 108.800 -0.221 0.000 2.582 89 G HA2 -0.032 3.901 3.960 -0.044 0.000 0.288 89 G HA3 -0.032 3.901 3.960 -0.044 0.000 0.288 89 G C 1.142 176.042 174.900 0.000 0.000 1.247 89 G CA 0.756 45.797 45.100 -0.099 0.000 0.972 89 G HN 2.309 nan 8.290 nan 0.000 0.557 90 A N -1.969 120.873 122.820 0.037 0.000 2.066 90 A HA 0.239 4.533 4.320 -0.044 0.000 0.218 90 A C 2.542 180.194 177.584 0.113 0.000 1.157 90 A CA 2.687 54.757 52.037 0.055 0.000 0.670 90 A CB -0.726 18.277 19.000 0.004 0.000 0.804 90 A HN 1.168 nan 8.150 nan 0.000 0.453 91 T N 0.150 114.789 114.554 0.142 0.000 2.708 91 T HA -0.139 4.185 4.350 -0.044 0.000 0.266 91 T C 1.813 176.591 174.700 0.131 0.000 1.037 91 T CA 1.630 63.834 62.100 0.172 0.000 1.146 91 T CB -0.299 68.653 68.868 0.141 0.000 0.865 91 T HN 0.340 nan 8.240 nan 0.000 0.435 92 L N 1.243 122.498 121.223 0.055 0.000 2.109 92 L HA 0.211 4.525 4.340 -0.044 0.000 0.207 92 L C 2.570 179.552 176.870 0.187 0.000 1.086 92 L CA 1.628 56.526 54.840 0.097 0.000 0.760 92 L CB -0.999 41.115 42.059 0.093 0.000 0.910 92 L HN 0.204 nan 8.230 nan 0.000 0.437 93 A N -0.561 122.345 122.820 0.143 0.000 1.902 93 A HA -0.207 4.087 4.320 -0.044 0.000 0.217 93 A C 2.222 179.891 177.584 0.143 0.000 1.181 93 A CA 1.994 54.122 52.037 0.150 0.000 0.623 93 A CB -0.970 18.088 19.000 0.097 0.000 0.818 93 A HN 0.479 nan 8.150 nan 0.000 0.443 94 L N -1.113 120.179 121.223 0.115 0.000 2.217 94 L HA 0.028 4.342 4.340 -0.044 0.000 0.211 94 L C 2.327 179.075 176.870 -0.204 0.000 1.107 94 L CA 1.875 56.755 54.840 0.066 0.000 0.783 94 L CB -0.402 41.753 42.059 0.159 0.000 0.919 94 L HN 0.497 nan 8.230 nan 0.000 0.442 95 M N -1.864 117.557 119.600 -0.299 0.000 2.108 95 M HA -0.271 4.182 4.480 -0.044 0.000 0.261 95 M C 1.962 177.838 176.300 -0.705 0.000 1.066 95 M CA 2.232 57.066 55.300 -0.775 0.000 1.107 95 M CB -0.240 32.016 32.600 -0.574 0.000 1.356 95 M HN 0.379 nan 8.290 nan 0.000 0.406 96 W N -0.292 120.839 121.300 -0.281 0.000 2.453 96 W HA -0.104 4.526 4.660 -0.050 0.000 0.289 96 W C 2.026 178.474 176.519 -0.118 0.000 1.215 96 W CA 0.142 57.360 57.345 -0.211 0.000 1.297 96 W CB -0.490 28.896 29.460 -0.124 0.000 1.113 96 W HN 0.205 nan 8.180 nan 0.000 0.551 97 L N 2.226 123.533 121.223 0.141 0.000 2.042 97 L HA -0.236 4.078 4.340 -0.044 0.000 0.210 97 L C 2.435 179.381 176.870 0.126 0.000 1.076 97 L CA 2.307 57.237 54.840 0.151 0.000 0.749 97 L CB -1.024 41.139 42.059 0.174 0.000 0.893 97 L HN 0.095 nan 8.230 nan 0.000 0.432 98 K N -1.040 119.345 120.400 -0.024 0.000 2.211 98 K HA -0.170 4.124 4.320 -0.044 0.000 0.203 98 K C 2.084 178.765 176.600 0.135 0.000 1.050 98 K CA 1.359 57.650 56.287 0.007 0.000 0.945 98 K CB -0.397 31.921 32.500 -0.304 0.000 0.732 98 K HN 0.313 nan 8.250 nan 0.000 0.451 99 R N 0.731 121.240 120.500 0.014 0.000 2.073 99 R HA -0.010 4.303 4.340 -0.044 0.000 0.229 99 R C 2.683 179.138 176.300 0.258 0.000 1.120 99 R CA 1.319 57.494 56.100 0.126 0.000 0.967 99 R CB -0.569 29.688 30.300 -0.073 0.000 0.862 99 R HN 0.461 nan 8.270 nan 0.000 0.436 100 G N 1.256 110.217 108.800 0.269 0.000 2.418 100 G HA2 -0.213 3.721 3.960 -0.044 0.000 0.217 100 G HA3 -0.213 3.721 3.960 -0.044 0.000 0.217 100 G C 1.433 176.589 174.900 0.427 0.000 1.158 100 G CA 0.483 45.793 45.100 0.349 0.000 0.771 100 G HN 0.110 nan 8.290 nan 0.000 0.545 101 L N -0.198 121.245 121.223 0.366 0.000 2.093 101 L HA -0.009 4.305 4.340 -0.044 0.000 0.208 101 L C 2.873 179.943 176.870 0.334 0.000 1.085 101 L CA 1.232 56.319 54.840 0.412 0.000 0.755 101 L CB -0.319 41.931 42.059 0.318 0.000 0.904 101 L HN 0.167 nan 8.230 nan 0.000 0.435 102 R N 0.363 121.015 120.500 0.254 0.000 2.092 102 R HA -0.202 4.112 4.340 -0.044 0.000 0.231 102 R C 2.217 178.647 176.300 0.216 0.000 1.119 102 R CA 1.421 57.602 56.100 0.136 0.000 0.970 102 R CB -0.747 29.582 30.300 0.050 0.000 0.864 102 R HN 0.233 nan 8.270 nan 0.000 0.440 103 F N 0.553 120.622 119.950 0.199 0.000 2.065 103 F HA -0.181 4.319 4.527 -0.046 0.000 0.298 103 F C 1.790 177.761 175.800 0.285 0.000 1.112 103 F CA 1.952 60.088 58.000 0.227 0.000 1.212 103 F CB -0.238 38.920 39.000 0.264 0.000 0.975 103 F HN 0.024 nan 8.300 nan 0.000 0.476 104 I N 0.159 121.066 120.570 0.562 0.000 2.226 104 I HA -0.335 3.809 4.170 -0.044 0.000 0.245 104 I C 2.616 178.991 176.117 0.429 0.000 1.100 104 I CA 1.703 63.311 61.300 0.512 0.000 1.374 104 I CB -0.760 37.577 38.000 0.562 0.000 1.057 104 I HN 0.357 nan 8.210 nan 0.000 0.413 105 Q N 0.985 121.065 119.800 0.467 0.000 2.030 105 Q HA -0.213 4.101 4.340 -0.044 0.000 0.204 105 Q C 2.395 178.483 176.000 0.148 0.000 0.986 105 Q CA 2.393 58.414 55.803 0.364 0.000 0.843 105 Q CB -0.064 28.758 28.738 0.140 0.000 0.904 105 Q HN 0.365 nan 8.270 nan 0.000 0.420 106 V N 0.940 120.885 119.914 0.051 0.000 2.343 106 V HA -0.235 3.859 4.120 -0.044 0.000 0.247 106 V C 2.138 178.214 176.094 -0.030 0.000 1.051 106 V CA 1.928 64.213 62.300 -0.024 0.000 1.036 106 V CB -0.854 30.928 31.823 -0.069 0.000 0.654 106 V HN 0.418 nan 8.190 nan 0.000 0.451 107 F N 0.483 120.284 119.950 -0.248 0.000 2.075 107 F HA -0.163 4.336 4.527 -0.045 0.000 0.297 107 F C 2.051 177.793 175.800 -0.097 0.000 1.113 107 F CA 1.714 59.554 58.000 -0.266 0.000 1.218 107 F CB -0.357 38.384 39.000 -0.432 0.000 0.984 107 F HN 0.016 nan 8.300 nan 0.000 0.472 108 L N -0.185 120.972 121.223 -0.109 0.000 2.056 108 L HA -0.211 4.102 4.340 -0.044 0.000 0.207 108 L C 2.544 179.350 176.870 -0.105 0.000 1.078 108 L CA 1.597 56.355 54.840 -0.137 0.000 0.749 108 L CB -0.849 41.264 42.059 0.090 0.000 0.901 108 L HN 0.227 nan 8.230 nan 0.000 0.433 109 Q N -0.211 119.569 119.800 -0.035 0.000 2.084 109 Q HA -0.215 4.099 4.340 -0.044 0.000 0.202 109 Q C 2.403 178.359 176.000 -0.074 0.000 0.978 109 Q CA 2.200 57.983 55.803 -0.033 0.000 0.844 109 Q CB -0.288 28.444 28.738 -0.011 0.000 0.898 109 Q HN 0.316 nan 8.270 nan 0.000 0.426 110 S N -0.879 114.756 115.700 -0.109 0.000 2.356 110 S HA -0.121 4.322 4.470 -0.044 0.000 0.223 110 S C 1.836 176.355 174.600 -0.135 0.000 1.032 110 S CA 1.373 59.507 58.200 -0.109 0.000 1.005 110 S CB -0.340 62.793 63.200 -0.111 0.000 0.867 110 S HN 0.490 nan 8.310 nan 0.000 0.449 111 I N 0.809 121.241 120.570 -0.229 0.000 2.179 111 I HA -0.207 3.937 4.170 -0.044 0.000 0.242 111 I C 2.554 178.610 176.117 -0.102 0.000 1.088 111 I CA 0.997 62.179 61.300 -0.196 0.000 1.357 111 I CB -0.527 37.294 38.000 -0.300 0.000 1.051 111 I HN 0.405 nan 8.210 nan 0.000 0.409 112 C N 0.703 119.949 119.300 -0.090 0.000 2.411 112 C HA -0.176 4.258 4.460 -0.044 0.000 0.279 112 C C 2.067 177.034 174.990 -0.038 0.000 1.288 112 C CA 0.834 59.823 59.018 -0.049 0.000 1.764 112 C CB -1.076 26.645 27.740 -0.032 0.000 1.974 112 C HN 0.498 nan 8.230 nan 0.000 0.498 113 D N -0.344 120.031 120.400 -0.043 0.000 2.349 113 D HA 0.158 4.772 4.640 -0.044 0.000 0.224 113 D C 1.754 178.038 176.300 -0.026 0.000 1.029 113 D CA 1.120 55.102 54.000 -0.030 0.000 0.879 113 D CB -0.389 40.393 40.800 -0.030 0.000 0.906 113 D HN 0.576 nan 8.370 nan 0.000 0.528 114 G N 1.286 110.068 108.800 -0.030 0.000 2.153 114 G HA2 -0.325 3.608 3.960 -0.044 0.000 0.252 114 G HA3 -0.325 3.608 3.960 -0.044 0.000 0.252 114 G C 0.021 174.912 174.900 -0.015 0.000 0.994 114 G CA -0.073 45.015 45.100 -0.019 0.000 0.698 114 G HN 0.373 nan 8.290 nan 0.000 0.521 115 E N 0.313 120.499 120.200 -0.023 0.000 2.376 115 E HA 0.484 4.808 4.350 -0.044 0.000 0.266 115 E C 0.838 177.436 176.600 -0.003 0.000 1.009 115 E CA 0.386 56.778 56.400 -0.013 0.000 0.902 115 E CB 0.379 30.067 29.700 -0.019 0.000 0.972 115 E HN 0.788 nan 8.360 nan 0.000 0.439 116 R N 1.037 121.546 120.500 0.016 0.000 2.741 116 R HA 0.268 4.582 4.340 -0.044 0.000 0.276 116 R C -1.653 174.677 176.300 0.051 0.000 1.028 116 R CA -1.011 55.110 56.100 0.036 0.000 0.865 116 R CB 0.657 30.979 30.300 0.037 0.000 1.268 116 R HN 0.295 nan 8.270 nan 0.000 0.475 117 D N 0.967 121.414 120.400 0.079 0.000 2.339 117 D HA 0.081 4.694 4.640 -0.044 0.000 0.241 117 D C 0.492 176.834 176.300 0.071 0.000 1.183 117 D CA -0.197 53.859 54.000 0.094 0.000 0.859 117 D CB 1.232 42.128 40.800 0.160 0.000 1.067 117 D HN 0.478 nan 8.370 nan 0.000 0.484 118 E N 2.975 123.197 120.200 0.036 0.000 2.219 118 E HA -0.176 4.148 4.350 -0.044 0.000 0.198 118 E C 1.001 177.584 176.600 -0.029 0.000 0.998 118 E CA 0.690 57.096 56.400 0.009 0.000 0.818 118 E CB 0.106 29.807 29.700 0.001 0.000 0.741 118 E HN 0.538 nan 8.360 nan 0.000 0.477 119 N N 0.321 118.987 118.700 -0.057 0.000 2.396 119 N HA -0.094 4.620 4.740 -0.044 0.000 0.180 119 N C 0.080 175.309 175.510 -0.469 0.000 1.028 119 N CA 0.737 53.643 53.050 -0.240 0.000 0.893 119 N CB -0.007 38.327 38.487 -0.255 0.000 0.967 119 N HN 0.350 nan 8.380 nan 0.000 0.440 120 H N -1.190 117.910 119.070 0.050 0.000 2.514 120 H HA 0.183 4.712 4.556 -0.044 0.000 0.226 120 H C -1.778 173.595 175.328 0.075 0.000 1.421 120 H CA -1.039 55.051 56.048 0.070 0.000 1.394 120 H CB 1.362 31.170 29.762 0.076 0.000 1.701 120 H HN 0.062 nan 8.280 nan 0.000 0.515 121 P HA -0.118 nan 4.420 nan 0.000 0.226 121 P C 0.838 178.207 177.300 0.116 0.000 1.153 121 P CA 1.028 64.184 63.100 0.094 0.000 0.777 121 P CB 0.595 32.326 31.700 0.052 0.000 0.794 122 N N -0.755 118.040 118.700 0.159 0.000 2.235 122 N HA 0.138 4.852 4.740 -0.044 0.000 0.209 122 N C 0.206 175.888 175.510 0.287 0.000 1.122 122 N CA -0.084 53.081 53.050 0.192 0.000 0.845 122 N CB -0.237 38.341 38.487 0.152 0.000 1.004 122 N HN 0.066 nan 8.380 nan 0.000 0.499 123 L N 0.546 121.906 121.223 0.229 0.000 2.365 123 L HA 0.456 4.770 4.340 -0.044 0.000 0.267 123 L C 1.112 178.054 176.870 0.120 0.000 1.033 123 L CA -0.742 54.196 54.840 0.163 0.000 0.802 123 L CB 1.583 43.708 42.059 0.110 0.000 1.267 123 L HN 0.070 nan 8.230 nan 0.000 0.457 124 I N -2.927 117.698 120.570 0.092 0.000 3.833 124 I HA 0.242 4.386 4.170 -0.044 0.000 0.328 124 I C 1.391 177.593 176.117 0.142 0.000 1.554 124 I CA -0.322 61.038 61.300 0.100 0.000 1.116 124 I CB 0.242 38.296 38.000 0.090 0.000 1.182 124 I HN 0.604 nan 8.210 nan 0.000 0.459 125 R N 0.915 121.479 120.500 0.107 0.000 2.096 125 R HA -0.077 4.237 4.340 -0.044 0.000 0.235 125 R C 2.365 178.746 176.300 0.135 0.000 1.127 125 R CA 1.548 57.719 56.100 0.118 0.000 0.968 125 R CB -0.249 30.110 30.300 0.100 0.000 0.861 125 R HN 0.427 nan 8.270 nan 0.000 0.440 126 V N 1.928 121.913 119.914 0.117 0.000 2.427 126 V HA -0.262 3.832 4.120 -0.044 0.000 0.248 126 V C 0.995 177.158 176.094 0.113 0.000 1.051 126 V CA 2.127 64.492 62.300 0.108 0.000 1.048 126 V CB -0.329 31.546 31.823 0.087 0.000 0.666 126 V HN 0.368 nan 8.190 nan 0.000 0.456 127 N N 1.083 119.854 118.700 0.118 0.000 2.142 127 N HA -0.044 4.670 4.740 -0.044 0.000 0.186 127 N C 1.892 177.568 175.510 0.276 0.000 1.023 127 N CA 1.538 54.658 53.050 0.118 0.000 0.852 127 N CB -0.517 37.950 38.487 -0.034 0.000 0.998 127 N HN 0.555 nan 8.380 nan 0.000 0.424 128 A N 0.224 123.251 122.820 0.345 0.000 1.929 128 A HA -0.067 4.226 4.320 -0.044 0.000 0.216 128 A C 2.218 179.965 177.584 0.271 0.000 1.176 128 A CA 1.528 53.717 52.037 0.253 0.000 0.628 128 A CB -0.932 18.161 19.000 0.155 0.000 0.816 128 A HN 0.233 nan 8.150 nan 0.000 0.444 129 T N -0.271 114.420 114.554 0.228 0.000 2.777 129 T HA -0.126 4.197 4.350 -0.044 0.000 0.266 129 T C 1.985 176.825 174.700 0.233 0.000 1.040 129 T CA 1.641 63.892 62.100 0.252 0.000 1.141 129 T CB -0.164 68.818 68.868 0.190 0.000 0.868 129 T HN 0.637 nan 8.240 nan 0.000 0.444 130 K N 1.239 121.727 120.400 0.147 0.000 2.032 130 K HA -0.074 4.220 4.320 -0.044 0.000 0.209 130 K C 2.489 179.127 176.600 0.064 0.000 1.048 130 K CA 1.408 57.747 56.287 0.087 0.000 0.927 130 K CB -0.377 32.151 32.500 0.047 0.000 0.712 130 K HN 0.256 nan 8.250 nan 0.000 0.441 131 A N 0.236 123.058 122.820 0.003 0.000 1.933 131 A HA -0.196 4.098 4.320 -0.044 0.000 0.218 131 A C 2.087 179.738 177.584 0.112 0.000 1.175 131 A CA 1.480 53.411 52.037 -0.176 0.000 0.628 131 A CB -0.887 17.638 19.000 -0.792 0.000 0.814 131 A HN 0.620 nan 8.150 nan 0.000 0.444 132 Y N 0.806 121.261 120.300 0.258 0.000 2.163 132 Y HA -0.148 4.374 4.550 -0.046 0.000 0.288 132 Y C 2.244 178.246 175.900 0.171 0.000 1.136 132 Y CA 2.054 60.404 58.100 0.418 0.000 1.147 132 Y CB -0.316 38.386 38.460 0.404 0.000 0.987 132 Y HN 0.481 nan 8.280 nan 0.000 0.509 133 E N -0.498 119.758 120.200 0.092 0.000 2.110 133 E HA -0.221 4.103 4.350 -0.044 0.000 0.193 133 E C 2.141 178.681 176.600 -0.099 0.000 0.988 133 E CA 1.580 57.948 56.400 -0.055 0.000 0.804 133 E CB -0.207 29.517 29.700 0.039 0.000 0.745 133 E HN 0.551 nan 8.360 nan 0.000 0.458 134 M N -0.337 119.240 119.600 -0.037 0.000 2.288 134 M HA -0.009 4.445 4.480 -0.044 0.000 0.266 134 M C 2.144 178.419 176.300 -0.040 0.000 1.072 134 M CA 1.040 56.312 55.300 -0.048 0.000 1.132 134 M CB 0.255 32.832 32.600 -0.038 0.000 1.386 134 M HN 0.106 nan 8.290 nan 0.000 0.432 135 A N -0.902 121.919 122.820 0.001 0.000 2.055 135 A HA 0.275 4.569 4.320 -0.044 0.000 0.205 135 A C 1.694 179.311 177.584 0.055 0.000 1.235 135 A CA 0.355 52.442 52.037 0.083 0.000 0.822 135 A CB 0.252 19.377 19.000 0.209 0.000 0.903 135 A HN 0.400 nan 8.150 nan 0.000 0.473 136 L N -1.931 119.184 121.223 -0.179 0.000 2.806 136 L HA 0.216 4.530 4.340 -0.044 0.000 0.242 136 L C 2.110 178.487 176.870 -0.822 0.000 1.068 136 L CA 0.488 55.071 54.840 -0.428 0.000 0.923 136 L CB 0.038 41.786 42.059 -0.518 0.000 1.364 136 L HN 0.291 nan 8.230 nan 0.000 0.511 137 K N 1.976 121.776 120.400 -1.000 0.000 2.063 137 K HA -0.223 4.071 4.320 -0.044 0.000 0.208 137 K C 1.969 178.290 176.600 -0.465 0.000 1.048 137 K CA 1.943 57.714 56.287 -0.861 0.000 0.928 137 K CB 0.064 32.181 32.500 -0.638 0.000 0.713 137 K HN 0.260 nan 8.250 nan 0.000 0.442 138 K N -0.775 119.305 120.400 -0.533 0.000 2.442 138 K HA -0.171 4.123 4.320 -0.044 0.000 0.199 138 K C 0.543 176.731 176.600 -0.687 0.000 1.044 138 K CA 1.387 57.316 56.287 -0.596 0.000 0.941 138 K CB -0.121 31.950 32.500 -0.715 0.000 0.759 138 K HN 0.232 nan 8.250 nan 0.000 0.472 139 Y N 0.431 120.598 120.300 -0.222 0.000 2.507 139 Y HA 0.284 4.809 4.550 -0.041 0.000 0.254 139 Y C -0.161 175.825 175.900 0.143 0.000 1.171 139 Y CA -0.532 57.510 58.100 -0.098 0.000 1.238 139 Y CB 0.213 38.557 38.460 -0.193 0.000 1.148 139 Y HN 0.082 nan 8.280 nan 0.000 0.525 140 H N -0.615 118.498 119.070 0.073 0.000 2.489 140 H HA 0.515 5.043 4.556 -0.045 0.000 0.343 140 H C 0.516 175.905 175.328 0.102 0.000 1.086 140 H CA -0.917 55.180 56.048 0.081 0.000 1.198 140 H CB 1.620 31.404 29.762 0.037 0.000 1.490 140 H HN 0.304 nan 8.280 nan 0.000 0.504 141 G N 1.044 109.981 108.800 0.228 0.000 2.621 141 G HA2 -0.106 3.828 3.960 -0.044 0.000 0.271 141 G HA3 -0.106 3.828 3.960 -0.044 0.000 0.271 141 G C 0.638 175.700 174.900 0.270 0.000 1.236 141 G CA -0.760 44.467 45.100 0.212 0.000 0.958 141 G HN 0.896 nan 8.290 nan 0.000 0.512 142 W N 0.189 121.528 121.300 0.064 0.000 2.374 142 W HA -0.123 4.512 4.660 -0.043 0.000 0.288 142 W C 1.907 178.453 176.519 0.045 0.000 1.218 142 W CA 0.607 57.988 57.345 0.060 0.000 1.245 142 W CB 0.070 29.558 29.460 0.047 0.000 1.126 142 W HN 0.405 nan 8.180 nan 0.000 0.545 143 I N 0.469 121.008 120.570 -0.051 0.000 2.127 143 I HA -0.362 3.781 4.170 -0.044 0.000 0.241 143 I C 2.249 178.237 176.117 -0.215 0.000 1.075 143 I CA 1.540 62.719 61.300 -0.201 0.000 1.334 143 I CB -1.004 36.940 38.000 -0.093 0.000 1.040 143 I HN -0.219 nan 8.210 nan 0.000 0.405 144 V N 0.127 119.971 119.914 -0.117 0.000 2.453 144 V HA -0.238 3.856 4.120 -0.044 0.000 0.247 144 V C 2.360 178.425 176.094 -0.048 0.000 1.048 144 V CA 1.524 63.740 62.300 -0.139 0.000 1.049 144 V CB -0.669 30.971 31.823 -0.306 0.000 0.672 144 V HN 0.454 nan 8.190 nan 0.000 0.457 145 Q N -0.050 119.772 119.800 0.036 0.000 2.181 145 Q HA -0.245 4.069 4.340 -0.044 0.000 0.205 145 Q C 2.278 178.203 176.000 -0.126 0.000 0.980 145 Q CA 1.438 57.335 55.803 0.156 0.000 0.862 145 Q CB -0.220 28.783 28.738 0.441 0.000 0.905 145 Q HN 0.613 nan 8.270 nan 0.000 0.429 146 K N 0.331 120.437 120.400 -0.490 0.000 2.148 146 K HA -0.098 4.196 4.320 -0.044 0.000 0.204 146 K C 1.965 178.370 176.600 -0.324 0.000 1.050 146 K CA 0.904 56.847 56.287 -0.573 0.000 0.942 146 K CB -0.039 31.999 32.500 -0.770 0.000 0.724 146 K HN 0.238 nan 8.250 nan 0.000 0.446 147 I N -0.006 120.426 120.570 -0.229 0.000 2.252 147 I HA -0.236 3.908 4.170 -0.044 0.000 0.245 147 I C 1.787 177.709 176.117 -0.324 0.000 1.102 147 I CA 1.263 62.415 61.300 -0.246 0.000 1.385 147 I CB -0.190 37.692 38.000 -0.196 0.000 1.064 147 I HN 0.006 nan 8.210 nan 0.000 0.414 148 F N 0.923 120.657 119.950 -0.359 0.000 2.293 148 F HA -0.117 4.382 4.527 -0.047 0.000 0.297 148 F C 2.640 178.126 175.800 -0.523 0.000 1.089 148 F CA 1.058 58.786 58.000 -0.454 0.000 1.377 148 F CB -0.592 38.054 39.000 -0.591 0.000 1.051 148 F HN 0.040 nan 8.300 nan 0.000 0.511 149 Q N -0.154 119.444 119.800 -0.336 0.000 2.170 149 Q HA -0.151 4.162 4.340 -0.044 0.000 0.203 149 Q C 2.486 177.986 176.000 -0.833 0.000 0.976 149 Q CA 1.273 56.748 55.803 -0.548 0.000 0.858 149 Q CB -0.409 28.137 28.738 -0.321 0.000 0.907 149 Q HN 0.432 nan 8.270 nan 0.000 0.433 150 A N 1.117 123.621 122.820 -0.527 0.000 1.930 150 A HA -0.084 4.210 4.320 -0.044 0.000 0.217 150 A C 2.296 179.583 177.584 -0.495 0.000 1.175 150 A CA 1.460 53.234 52.037 -0.438 0.000 0.627 150 A CB -0.634 18.170 19.000 -0.327 0.000 0.815 150 A HN 0.386 nan 8.150 nan 0.000 0.443 151 A N -0.516 121.967 122.820 -0.560 0.000 1.933 151 A HA -0.011 4.283 4.320 -0.044 0.000 0.218 151 A C 2.097 179.474 177.584 -0.344 0.000 1.175 151 A CA 1.645 53.298 52.037 -0.640 0.000 0.628 151 A CB -0.569 18.062 19.000 -0.615 0.000 0.814 151 A HN 0.625 nan 8.150 nan 0.000 0.444 152 L N -1.112 119.885 121.223 -0.376 0.000 2.012 152 L HA -0.167 4.146 4.340 -0.044 0.000 0.210 152 L C 2.248 179.056 176.870 -0.103 0.000 1.073 152 L CA 2.040 56.727 54.840 -0.255 0.000 0.748 152 L CB -0.801 41.024 42.059 -0.390 0.000 0.891 152 L HN 0.498 nan 8.230 nan 0.000 0.431 153 Y N -0.622 119.630 120.300 -0.080 0.000 2.457 153 Y HA 0.202 4.726 4.550 -0.042 0.000 0.292 153 Y C 2.420 178.265 175.900 -0.091 0.000 1.125 153 Y CA 0.251 58.302 58.100 -0.082 0.000 1.254 153 Y CB -1.462 36.951 38.460 -0.079 0.000 1.012 153 Y HN 0.267 nan 8.280 nan 0.000 0.555 154 A N 0.357 123.167 122.820 -0.018 0.000 2.238 154 A HA 0.425 4.718 4.320 -0.044 0.000 0.208 154 A C 1.513 179.175 177.584 0.131 0.000 1.177 154 A CA 0.307 52.329 52.037 -0.024 0.000 0.804 154 A CB -0.963 17.923 19.000 -0.190 0.000 0.823 154 A HN 0.217 nan 8.150 nan 0.000 0.482 155 A N 1.709 124.628 122.820 0.166 0.000 2.561 155 A HA 0.433 4.727 4.320 -0.044 0.000 0.234 155 A C -1.735 175.873 177.584 0.041 0.000 1.055 155 A CA -0.595 51.559 52.037 0.196 0.000 0.756 155 A CB -0.285 18.765 19.000 0.084 0.000 0.986 155 A HN 0.376 nan 8.150 nan 0.000 0.505 156 P HA 0.171 nan 4.420 nan 0.000 0.274 156 P C -0.711 176.587 177.300 -0.004 0.000 1.256 156 P CA -0.135 62.975 63.100 0.016 0.000 0.795 156 P CB 0.249 32.017 31.700 0.115 0.000 1.038 157 Y N 0.004 120.370 120.300 0.110 0.000 2.578 157 Y HA -0.027 4.496 4.550 -0.044 0.000 0.339 157 Y C 2.307 178.291 175.900 0.140 0.000 1.231 157 Y CA 0.522 58.686 58.100 0.107 0.000 1.461 157 Y CB 0.099 38.613 38.460 0.090 0.000 1.323 157 Y HN 0.448 nan 8.280 nan 0.000 0.590 158 K N 0.764 121.345 120.400 0.302 0.000 2.063 158 K HA -0.233 4.061 4.320 -0.044 0.000 0.208 158 K C 2.066 178.813 176.600 0.244 0.000 1.048 158 K CA 1.935 58.372 56.287 0.251 0.000 0.928 158 K CB -0.165 32.440 32.500 0.174 0.000 0.713 158 K HN 0.836 nan 8.250 nan 0.000 0.442 159 S N 0.790 116.605 115.700 0.192 0.000 2.368 159 S HA -0.180 4.264 4.470 -0.044 0.000 0.225 159 S C 1.531 176.208 174.600 0.127 0.000 1.030 159 S CA 1.527 59.798 58.200 0.119 0.000 0.999 159 S CB -0.494 62.743 63.200 0.061 0.000 0.844 159 S HN 0.313 nan 8.310 nan 0.000 0.459 160 D N 0.880 121.394 120.400 0.189 0.000 2.117 160 D HA -0.015 4.599 4.640 -0.044 0.000 0.197 160 D C 1.552 177.954 176.300 0.170 0.000 0.987 160 D CA 0.892 54.996 54.000 0.172 0.000 0.829 160 D CB -0.553 40.383 40.800 0.227 0.000 0.961 160 D HN 0.455 nan 8.370 nan 0.000 0.460 161 F N 1.445 121.438 119.950 0.071 0.000 2.095 161 F HA -0.121 4.378 4.527 -0.046 0.000 0.298 161 F C 2.078 177.893 175.800 0.025 0.000 1.104 161 F CA 1.173 59.199 58.000 0.043 0.000 1.232 161 F CB -0.348 38.689 39.000 0.063 0.000 0.987 161 F HN -0.111 nan 8.300 nan 0.000 0.475 162 L N -0.212 120.959 121.223 -0.087 0.000 2.156 162 L HA -0.163 4.151 4.340 -0.044 0.000 0.208 162 L C 2.375 179.149 176.870 -0.161 0.000 1.095 162 L CA 1.168 55.885 54.840 -0.206 0.000 0.770 162 L CB -0.636 41.396 42.059 -0.045 0.000 0.914 162 L HN 0.086 nan 8.230 nan 0.000 0.439 163 K N 0.321 120.676 120.400 -0.074 0.000 2.057 163 K HA -0.117 4.176 4.320 -0.044 0.000 0.207 163 K C 2.219 178.774 176.600 -0.075 0.000 1.049 163 K CA 1.352 57.607 56.287 -0.054 0.000 0.931 163 K CB -0.208 32.286 32.500 -0.010 0.000 0.714 163 K HN 0.255 nan 8.250 nan 0.000 0.440 164 A N 1.061 123.824 122.820 -0.094 0.000 2.015 164 A HA -0.084 4.210 4.320 -0.044 0.000 0.219 164 A C 2.019 179.539 177.584 -0.107 0.000 1.163 164 A CA 1.086 53.072 52.037 -0.086 0.000 0.646 164 A CB -0.450 18.523 19.000 -0.046 0.000 0.806 164 A HN 0.144 nan 8.150 nan 0.000 0.448 165 L N -0.124 120.953 121.223 -0.243 0.000 2.072 165 L HA -0.096 4.218 4.340 -0.044 0.000 0.205 165 L C 2.632 179.467 176.870 -0.059 0.000 1.079 165 L CA 1.325 56.062 54.840 -0.171 0.000 0.752 165 L CB -0.411 41.383 42.059 -0.443 0.000 0.906 165 L HN 0.624 nan 8.230 nan 0.000 0.436 166 S N -1.285 114.356 115.700 -0.098 0.000 3.464 166 S HA 0.059 4.502 4.470 -0.044 0.000 0.176 166 S C 0.996 175.568 174.600 -0.047 0.000 0.824 166 S CA -0.403 57.761 58.200 -0.061 0.000 1.290 166 S CB -0.128 63.032 63.200 -0.067 0.000 0.644 166 S HN 0.079 nan 8.310 nan 0.000 0.659 167 K N 1.296 121.670 120.400 -0.043 0.000 2.872 167 K HA -0.193 4.101 4.320 -0.044 0.000 0.243 167 K C 1.053 177.634 176.600 -0.031 0.000 0.919 167 K CA 0.476 56.743 56.287 -0.033 0.000 0.682 167 K CB -1.705 30.777 32.500 -0.030 0.000 1.258 167 K HN 0.745 nan 8.250 nan 0.000 0.485 168 G N -0.109 108.671 108.800 -0.032 0.000 2.535 168 G HA2 -0.170 3.763 3.960 -0.044 0.000 0.218 168 G HA3 -0.170 3.763 3.960 -0.044 0.000 0.218 168 G C 0.197 175.082 174.900 -0.024 0.000 1.122 168 G CA 1.062 46.144 45.100 -0.030 0.000 0.769 168 G HN 0.518 nan 8.290 nan 0.000 0.549 169 Q N -2.587 117.199 119.800 -0.024 0.000 3.436 169 Q HA -0.115 4.199 4.340 -0.044 0.000 0.128 169 Q C 0.054 176.043 176.000 -0.018 0.000 0.986 169 Q CA 0.296 56.087 55.803 -0.020 0.000 1.197 169 Q CB -1.063 27.665 28.738 -0.017 0.000 1.684 169 Q HN 0.226 nan 8.270 nan 0.000 0.594 170 N N -0.074 118.616 118.700 -0.016 0.000 2.667 170 N HA -0.153 4.560 4.740 -0.044 0.000 0.263 170 N C -1.729 173.771 175.510 -0.016 0.000 1.038 170 N CA 1.297 54.338 53.050 -0.015 0.000 0.749 170 N CB -0.660 37.820 38.487 -0.012 0.000 0.892 170 N HN 0.429 nan 8.380 nan 0.000 0.546 171 V N 1.134 121.036 119.914 -0.019 0.000 2.612 171 V HA 0.294 4.388 4.120 -0.044 0.000 0.301 171 V C 0.762 176.843 176.094 -0.022 0.000 1.059 171 V CA -0.713 61.574 62.300 -0.022 0.000 0.886 171 V CB 1.787 33.593 31.823 -0.028 0.000 1.007 171 V HN 0.365 nan 8.190 nan 0.000 0.426 172 T N 2.192 116.735 114.554 -0.019 0.000 2.802 172 T HA 0.112 4.436 4.350 -0.044 0.000 0.305 172 T C 1.273 175.960 174.700 -0.022 0.000 1.053 172 T CA 0.111 62.200 62.100 -0.017 0.000 1.058 172 T CB 0.740 69.600 68.868 -0.013 0.000 0.988 172 T HN 0.827 nan 8.240 nan 0.000 0.539 173 E N 1.054 121.243 120.200 -0.018 0.000 2.153 173 E HA -0.149 4.175 4.350 -0.044 0.000 0.194 173 E C 1.827 178.414 176.600 -0.021 0.000 0.988 173 E CA 0.999 57.387 56.400 -0.020 0.000 0.811 173 E CB 0.030 29.725 29.700 -0.009 0.000 0.746 173 E HN 0.610 nan 8.360 nan 0.000 0.466 174 E N 1.338 121.528 120.200 -0.016 0.000 2.106 174 E HA -0.165 4.159 4.350 -0.044 0.000 0.192 174 E C 1.603 178.192 176.600 -0.018 0.000 0.984 174 E CA 1.132 57.523 56.400 -0.015 0.000 0.806 174 E CB 0.076 29.769 29.700 -0.011 0.000 0.750 174 E HN 0.263 nan 8.360 nan 0.000 0.458 175 E N -0.703 119.486 120.200 -0.019 0.000 2.107 175 E HA -0.147 4.177 4.350 -0.044 0.000 0.191 175 E C 2.222 178.805 176.600 -0.029 0.000 0.982 175 E CA 0.922 57.310 56.400 -0.020 0.000 0.809 175 E CB -0.264 29.425 29.700 -0.019 0.000 0.756 175 E HN 0.352 nan 8.360 nan 0.000 0.459 176 C N 0.894 120.171 119.300 -0.039 0.000 2.413 176 C HA -0.126 4.308 4.460 -0.044 0.000 0.276 176 C C 2.500 177.455 174.990 -0.059 0.000 1.236 176 C CA 0.687 59.670 59.018 -0.059 0.000 1.735 176 C CB -0.993 26.702 27.740 -0.076 0.000 2.031 176 C HN 0.382 nan 8.230 nan 0.000 0.474 177 L N 0.533 121.730 121.223 -0.044 0.000 2.083 177 L HA -0.103 4.211 4.340 -0.044 0.000 0.209 177 L C 2.866 179.723 176.870 -0.022 0.000 1.083 177 L CA 1.457 56.276 54.840 -0.035 0.000 0.752 177 L CB -0.851 41.192 42.059 -0.027 0.000 0.899 177 L HN 0.374 nan 8.230 nan 0.000 0.433 178 E N 0.643 120.832 120.200 -0.018 0.000 2.118 178 E HA -0.207 4.117 4.350 -0.044 0.000 0.195 178 E C 2.141 178.740 176.600 -0.001 0.000 0.992 178 E CA 1.224 57.619 56.400 -0.008 0.000 0.804 178 E CB -0.036 29.660 29.700 -0.007 0.000 0.741 178 E HN 0.473 nan 8.360 nan 0.000 0.458 179 K N 0.116 120.509 120.400 -0.012 0.000 2.103 179 K HA -0.036 4.257 4.320 -0.044 0.000 0.204 179 K C 2.212 178.821 176.600 0.014 0.000 1.052 179 K CA 0.827 57.111 56.287 -0.005 0.000 0.945 179 K CB 0.031 32.512 32.500 -0.031 0.000 0.722 179 K HN -0.039 nan 8.250 nan 0.000 0.443 180 V N 1.524 121.431 119.914 -0.012 0.000 2.358 180 V HA -0.225 3.869 4.120 -0.044 0.000 0.246 180 V C 2.195 178.348 176.094 0.098 0.000 1.047 180 V CA 1.571 63.885 62.300 0.023 0.000 1.035 180 V CB -0.493 31.307 31.823 -0.038 0.000 0.658 180 V HN 0.273 nan 8.190 nan 0.000 0.452 181 R N -0.431 120.096 120.500 0.046 0.000 2.103 181 R HA -0.207 4.107 4.340 -0.044 0.000 0.242 181 R C 2.267 178.595 176.300 0.048 0.000 1.142 181 R CA 1.807 57.931 56.100 0.039 0.000 0.960 181 R CB -0.627 29.682 30.300 0.015 0.000 0.858 181 R HN 0.405 nan 8.270 nan 0.000 0.439 182 L N 0.366 121.622 121.223 0.055 0.000 2.017 182 L HA -0.159 4.154 4.340 -0.044 0.000 0.208 182 L C 2.091 179.006 176.870 0.075 0.000 1.073 182 L CA 1.600 56.472 54.840 0.054 0.000 0.745 182 L CB -0.641 41.448 42.059 0.051 0.000 0.894 182 L HN 0.082 nan 8.230 nan 0.000 0.432 183 F N -0.236 119.699 119.950 -0.026 0.000 2.154 183 F HA -0.251 4.245 4.527 -0.051 0.000 0.301 183 F C 1.964 177.782 175.800 0.031 0.000 1.087 183 F CA 1.847 59.827 58.000 -0.033 0.000 1.274 183 F CB -0.384 38.544 39.000 -0.120 0.000 1.009 183 F HN 0.093 nan 8.300 nan 0.000 0.485 184 L N -0.706 120.460 121.223 -0.095 0.000 2.201 184 L HA -0.169 4.145 4.340 -0.044 0.000 0.212 184 L C 2.283 179.096 176.870 -0.094 0.000 1.105 184 L CA 0.530 55.306 54.840 -0.106 0.000 0.775 184 L CB -0.542 41.549 42.059 0.053 0.000 0.913 184 L HN 0.062 nan 8.230 nan 0.000 0.440 185 V N 0.148 120.021 119.914 -0.070 0.000 2.214 185 V HA -0.322 3.772 4.120 -0.044 0.000 0.245 185 V C 2.094 178.155 176.094 -0.056 0.000 1.047 185 V CA 2.202 64.475 62.300 -0.046 0.000 0.998 185 V CB -0.675 31.136 31.823 -0.021 0.000 0.633 185 V HN 0.508 nan 8.190 nan 0.000 0.446 186 N N -1.064 117.599 118.700 -0.061 0.000 2.331 186 N HA -0.136 4.577 4.740 -0.044 0.000 0.180 186 N C 1.667 177.159 175.510 -0.031 0.000 1.019 186 N CA 1.243 54.274 53.050 -0.032 0.000 0.881 186 N CB -0.490 37.997 38.487 0.000 0.000 0.972 186 N HN 0.647 nan 8.380 nan 0.000 0.435 187 Y N 2.064 122.177 120.300 -0.311 0.000 2.114 187 Y HA -0.168 4.353 4.550 -0.050 0.000 0.284 187 Y C 2.231 178.042 175.900 -0.149 0.000 1.143 187 Y CA 1.582 59.481 58.100 -0.334 0.000 1.135 187 Y CB -0.742 37.202 38.460 -0.859 0.000 0.980 187 Y HN -0.023 nan 8.280 nan 0.000 0.499 188 T N 0.876 115.330 114.554 -0.166 0.000 2.684 188 T HA -0.247 4.077 4.350 -0.044 0.000 0.267 188 T C 2.140 176.753 174.700 -0.145 0.000 1.036 188 T CA 1.806 63.795 62.100 -0.184 0.000 1.148 188 T CB -0.961 67.854 68.868 -0.089 0.000 0.863 188 T HN 0.481 nan 8.240 nan 0.000 0.436 189 A N 1.257 124.025 122.820 -0.086 0.000 1.908 189 A HA -0.167 4.127 4.320 -0.044 0.000 0.218 189 A C 2.567 180.126 177.584 -0.041 0.000 1.181 189 A CA 2.242 54.248 52.037 -0.051 0.000 0.627 189 A CB -1.305 17.679 19.000 -0.027 0.000 0.818 189 A HN 0.498 nan 8.150 nan 0.000 0.445 190 T N 0.221 114.751 114.554 -0.039 0.000 2.737 190 T HA -0.070 4.253 4.350 -0.044 0.000 0.265 190 T C 1.804 176.497 174.700 -0.011 0.000 1.038 190 T CA 1.514 63.618 62.100 0.006 0.000 1.144 190 T CB -0.390 68.535 68.868 0.096 0.000 0.866 190 T HN 0.443 nan 8.240 nan 0.000 0.434 191 I N 1.264 121.778 120.570 -0.093 0.000 2.226 191 I HA -0.163 3.981 4.170 -0.044 0.000 0.245 191 I C 2.326 178.463 176.117 0.033 0.000 1.100 191 I CA 1.095 62.367 61.300 -0.047 0.000 1.374 191 I CB -0.410 37.454 38.000 -0.226 0.000 1.057 191 I HN 0.121 nan 8.210 nan 0.000 0.413 192 D N 0.692 121.061 120.400 -0.052 0.000 2.104 192 D HA -0.154 4.460 4.640 -0.044 0.000 0.194 192 D C 2.354 178.685 176.300 0.053 0.000 0.994 192 D CA 1.236 55.218 54.000 -0.031 0.000 0.830 192 D CB -0.323 40.444 40.800 -0.054 0.000 0.959 192 D HN 0.136 nan 8.370 nan 0.000 0.452 193 V N 0.989 120.924 119.914 0.035 0.000 2.427 193 V HA -0.185 3.908 4.120 -0.044 0.000 0.248 193 V C 2.491 178.627 176.094 0.069 0.000 1.051 193 V CA 0.924 63.248 62.300 0.040 0.000 1.048 193 V CB -0.283 31.548 31.823 0.013 0.000 0.666 193 V HN 0.183 nan 8.190 nan 0.000 0.456 194 I N -1.290 119.326 120.570 0.077 0.000 2.163 194 I HA -0.289 3.854 4.170 -0.044 0.000 0.243 194 I C 2.401 178.617 176.117 0.164 0.000 1.085 194 I CA 1.926 63.283 61.300 0.096 0.000 1.347 194 I CB -0.455 37.557 38.000 0.020 0.000 1.044 194 I HN 0.252 nan 8.210 nan 0.000 0.408 195 Y N 0.884 121.188 120.300 0.006 0.000 2.145 195 Y HA -0.299 4.223 4.550 -0.046 0.000 0.286 195 Y C 2.692 178.625 175.900 0.055 0.000 1.145 195 Y CA 1.998 60.101 58.100 0.004 0.000 1.148 195 Y CB -0.462 37.974 38.460 -0.041 0.000 0.981 195 Y HN 0.217 nan 8.280 nan 0.000 0.507 196 E N 0.020 120.336 120.200 0.193 0.000 2.085 196 E HA -0.290 4.034 4.350 -0.044 0.000 0.194 196 E C 2.307 178.961 176.600 0.090 0.000 0.994 196 E CA 1.547 58.015 56.400 0.114 0.000 0.801 196 E CB -0.252 29.492 29.700 0.074 0.000 0.743 196 E HN 0.510 nan 8.360 nan 0.000 0.453 197 M N -0.457 119.198 119.600 0.091 0.000 2.132 197 M HA -0.185 4.269 4.480 -0.044 0.000 0.263 197 M C 1.703 178.005 176.300 0.004 0.000 1.065 197 M CA 1.449 56.773 55.300 0.039 0.000 1.122 197 M CB -0.194 32.419 32.600 0.021 0.000 1.365 197 M HN 0.154 nan 8.290 nan 0.000 0.411 198 Y N 0.934 121.202 120.300 -0.053 0.000 2.165 198 Y HA -0.232 4.290 4.550 -0.047 0.000 0.286 198 Y C 2.590 178.459 175.900 -0.050 0.000 1.155 198 Y CA 2.418 60.465 58.100 -0.088 0.000 1.164 198 Y CB -1.024 37.298 38.460 -0.230 0.000 0.978 198 Y HN 0.315 nan 8.280 nan 0.000 0.513 199 T N -0.431 114.184 114.554 0.101 0.000 2.708 199 T HA -0.213 4.110 4.350 -0.044 0.000 0.266 199 T C 2.010 176.738 174.700 0.046 0.000 1.037 199 T CA 1.559 63.698 62.100 0.064 0.000 1.146 199 T CB -0.276 68.634 68.868 0.071 0.000 0.865 199 T HN 0.253 nan 8.240 nan 0.000 0.435 200 R N 0.658 121.182 120.500 0.040 0.000 2.091 200 R HA 0.011 4.325 4.340 -0.044 0.000 0.238 200 R C 2.058 178.378 176.300 0.034 0.000 1.136 200 R CA 1.441 57.559 56.100 0.030 0.000 0.959 200 R CB -0.218 30.094 30.300 0.021 0.000 0.856 200 R HN 0.379 nan 8.270 nan 0.000 0.437 201 M N 0.273 119.893 119.600 0.033 0.000 2.561 201 M HA 0.090 4.544 4.480 -0.044 0.000 0.238 201 M C -0.356 176.051 176.300 0.177 0.000 1.131 201 M CA 0.424 55.774 55.300 0.083 0.000 1.046 201 M CB 0.017 32.660 32.600 0.072 0.000 1.532 201 M HN 0.220 nan 8.290 nan 0.000 0.497 202 N N 0.442 119.201 118.700 0.097 0.000 2.727 202 N HA -0.200 4.514 4.740 -0.044 0.000 0.249 202 N C 0.447 175.966 175.510 0.015 0.000 1.048 202 N CA 0.221 53.321 53.050 0.083 0.000 0.714 202 N CB -0.709 37.846 38.487 0.114 0.000 0.959 202 N HN 0.538 nan 8.380 nan 0.000 0.544 203 A N -0.326 122.443 122.820 -0.084 0.000 2.267 203 A HA 0.118 4.411 4.320 -0.044 0.000 0.213 203 A C 0.725 178.226 177.584 -0.140 0.000 1.192 203 A CA 0.153 51.966 52.037 -0.372 0.000 0.851 203 A CB 0.318 18.980 19.000 -0.565 0.000 0.881 203 A HN 0.401 nan 8.150 nan 0.000 0.494 204 E N 0.508 120.692 120.200 -0.026 0.000 2.259 204 E HA 0.509 4.832 4.350 -0.044 0.000 0.281 204 E C -0.836 175.704 176.600 -0.101 0.000 1.037 204 E CA 0.013 56.377 56.400 -0.060 0.000 0.854 204 E CB 0.336 30.003 29.700 -0.056 0.000 1.051 204 E HN 0.367 nan 8.360 nan 0.000 0.409 205 L N 4.389 125.518 121.223 -0.156 0.000 2.342 205 L HA 0.455 4.769 4.340 -0.044 0.000 0.271 205 L C 0.296 177.116 176.870 -0.085 0.000 1.008 205 L CA -0.640 54.172 54.840 -0.047 0.000 0.818 205 L CB 1.705 43.819 42.059 0.092 0.000 1.296 205 L HN 0.655 nan 8.230 nan 0.000 0.427 206 N N 0.009 118.751 118.700 0.070 0.000 2.200 206 N HA 0.068 4.782 4.740 -0.044 0.000 0.224 206 N C -0.666 174.952 175.510 0.179 0.000 1.179 206 N CA -0.427 52.709 53.050 0.144 0.000 0.877 206 N CB 0.408 38.971 38.487 0.127 0.000 1.072 206 N HN 0.487 nan 8.380 nan 0.000 0.519 207 Y N 0.627 121.002 120.300 0.125 0.000 2.652 207 Y HA 0.161 4.684 4.550 -0.045 0.000 0.344 207 Y C 0.042 176.110 175.900 0.281 0.000 1.254 207 Y CA -0.681 57.517 58.100 0.164 0.000 1.480 207 Y CB 0.584 39.127 38.460 0.138 0.000 1.345 207 Y HN -0.229 nan 8.280 nan 0.000 0.617 208 K N 3.607 124.194 120.400 0.312 0.000 2.130 208 K HA 0.541 4.835 4.320 -0.044 0.000 0.268 208 K C -0.432 176.367 176.600 0.331 0.000 0.983 208 K CA -0.919 55.531 56.287 0.272 0.000 0.893 208 K CB 1.996 34.612 32.500 0.193 0.000 1.066 208 K HN 0.719 nan 8.250 nan 0.000 0.450 209 V N 0.000 120.090 119.914 0.293 0.000 2.409 209 V HA 0.000 4.094 4.120 -0.044 0.000 0.244 209 V CA 0.000 62.401 62.300 0.169 0.000 1.235 209 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556