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 2hbg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSAAQRQVI AATWKDIAGA DNGAGVGKKC LIKFLSAHPQ MAAVFGFSGA DATA SEQUENCE SDPGVAALGA KVLAQIGVAV SHLGDEGKMV AQMKAVGVRH KGYGNKHIKA DATA SEQUENCE QYFEPLGASL LSAMEHRIGG KMNAAAKDAW AAAYADISGA LISGLQS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.862 3.960 -0.163 0.000 0.244 1 G C 0.000 174.869 174.900 -0.052 0.000 0.946 1 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 2 L N 1.666 122.853 121.223 -0.060 0.000 2.325 2 L HA 0.593 4.835 4.340 -0.163 0.000 0.278 2 L C 1.275 178.112 176.870 -0.054 0.000 1.023 2 L CA -0.927 53.873 54.840 -0.066 0.000 0.811 2 L CB 1.906 43.907 42.059 -0.096 0.000 1.249 2 L HN 0.790 nan 8.230 nan 0.000 0.431 3 S N 1.462 117.133 115.700 -0.047 0.000 2.617 3 S HA 0.287 4.659 4.470 -0.163 0.000 0.259 3 S C 1.135 175.711 174.600 -0.041 0.000 1.301 3 S CA -0.023 58.155 58.200 -0.037 0.000 0.984 3 S CB 1.372 64.555 63.200 -0.029 0.000 0.954 3 S HN 0.704 nan 8.310 nan 0.000 0.572 4 A N 1.041 123.842 122.820 -0.032 0.000 1.933 4 A HA 0.166 4.388 4.320 -0.163 0.000 0.218 4 A C 2.397 179.962 177.584 -0.032 0.000 1.175 4 A CA 1.755 53.774 52.037 -0.031 0.000 0.628 4 A CB -1.714 17.273 19.000 -0.021 0.000 0.814 4 A HN 1.316 nan 8.150 nan 0.000 0.444 5 A N -0.600 122.203 122.820 -0.028 0.000 1.902 5 A HA -0.220 4.002 4.320 -0.163 0.000 0.217 5 A C 2.130 179.690 177.584 -0.040 0.000 1.181 5 A CA 1.693 53.715 52.037 -0.025 0.000 0.623 5 A CB -0.586 18.404 19.000 -0.017 0.000 0.818 5 A HN 0.651 nan 8.150 nan 0.000 0.443 6 Q N -0.695 119.073 119.800 -0.053 0.000 2.050 6 Q HA -0.160 4.082 4.340 -0.163 0.000 0.202 6 Q C 2.389 178.315 176.000 -0.124 0.000 0.980 6 Q CA 1.491 57.243 55.803 -0.085 0.000 0.840 6 Q CB -0.214 28.471 28.738 -0.088 0.000 0.898 6 Q HN 0.598 nan 8.270 nan 0.000 0.424 7 R N 0.366 120.804 120.500 -0.104 0.000 2.091 7 R HA -0.200 4.042 4.340 -0.163 0.000 0.238 7 R C 2.302 178.549 176.300 -0.088 0.000 1.136 7 R CA 1.445 57.479 56.100 -0.111 0.000 0.959 7 R CB -0.241 30.012 30.300 -0.079 0.000 0.856 7 R HN 0.201 nan 8.270 nan 0.000 0.437 8 Q N 0.528 120.296 119.800 -0.054 0.000 2.096 8 Q HA -0.122 4.120 4.340 -0.163 0.000 0.204 8 Q C 2.071 178.060 176.000 -0.018 0.000 0.982 8 Q CA 1.539 57.326 55.803 -0.026 0.000 0.850 8 Q CB -0.122 28.608 28.738 -0.013 0.000 0.901 8 Q HN 0.126 nan 8.270 nan 0.000 0.422 9 V N 0.099 119.990 119.914 -0.038 0.000 2.307 9 V HA -0.230 3.792 4.120 -0.163 0.000 0.245 9 V C 2.060 178.140 176.094 -0.024 0.000 1.045 9 V CA 1.272 63.563 62.300 -0.014 0.000 1.024 9 V CB -0.527 31.281 31.823 -0.025 0.000 0.651 9 V HN 0.360 nan 8.190 nan 0.000 0.449 10 I N 0.788 121.245 120.570 -0.190 0.000 2.179 10 I HA -0.209 3.863 4.170 -0.163 0.000 0.242 10 I C 2.729 178.850 176.117 0.007 0.000 1.088 10 I CA 1.972 63.045 61.300 -0.379 0.000 1.357 10 I CB -1.773 35.805 38.000 -0.702 0.000 1.051 10 I HN 0.292 nan 8.210 nan 0.000 0.409 11 A N 0.821 123.642 122.820 0.001 0.000 1.883 11 A HA -0.158 4.065 4.320 -0.163 0.000 0.217 11 A C 2.569 180.265 177.584 0.186 0.000 1.186 11 A CA 2.344 54.447 52.037 0.110 0.000 0.624 11 A CB -0.910 18.114 19.000 0.040 0.000 0.822 11 A HN 0.427 nan 8.150 nan 0.000 0.444 12 A N -0.367 122.532 122.820 0.132 0.000 1.855 12 A HA -0.096 4.126 4.320 -0.163 0.000 0.215 12 A C 2.456 180.144 177.584 0.172 0.000 1.191 12 A CA 2.622 54.735 52.037 0.127 0.000 0.613 12 A CB -1.462 17.588 19.000 0.084 0.000 0.829 12 A HN 0.795 nan 8.150 nan 0.000 0.442 13 T N -4.122 110.580 114.554 0.246 0.000 2.915 13 T HA -0.198 4.054 4.350 -0.163 0.000 0.269 13 T C 1.813 176.711 174.700 0.330 0.000 1.071 13 T CA 1.111 63.385 62.100 0.290 0.000 1.132 13 T CB -0.547 68.566 68.868 0.407 0.000 0.878 13 T HN 0.644 nan 8.240 nan 0.000 0.479 14 W N 2.706 124.193 121.300 0.312 0.000 2.342 14 W HA -0.164 4.397 4.660 -0.166 0.000 0.297 14 W C 1.704 178.306 176.519 0.137 0.000 1.213 14 W CA 1.299 58.814 57.345 0.283 0.000 1.251 14 W CB -0.156 29.492 29.460 0.313 0.000 1.136 14 W HN 0.302 nan 8.180 nan 0.000 0.526 15 K N -0.054 120.341 120.400 -0.008 0.000 2.063 15 K HA -0.202 4.020 4.320 -0.163 0.000 0.208 15 K C 1.515 177.986 176.600 -0.214 0.000 1.048 15 K CA 1.952 58.152 56.287 -0.144 0.000 0.928 15 K CB -0.402 32.094 32.500 -0.006 0.000 0.713 15 K HN 0.038 nan 8.250 nan 0.000 0.442 16 D N 0.670 120.991 120.400 -0.132 0.000 2.194 16 D HA -0.045 4.497 4.640 -0.163 0.000 0.204 16 D C 1.913 178.086 176.300 -0.213 0.000 0.964 16 D CA 0.879 54.801 54.000 -0.130 0.000 0.846 16 D CB 0.016 40.784 40.800 -0.054 0.000 0.962 16 D HN 0.190 nan 8.370 nan 0.000 0.490 17 I N 1.343 121.734 120.570 -0.298 0.000 2.252 17 I HA -0.194 3.878 4.170 -0.163 0.000 0.245 17 I C 2.529 178.304 176.117 -0.569 0.000 1.102 17 I CA 0.804 61.873 61.300 -0.386 0.000 1.385 17 I CB -0.144 37.646 38.000 -0.350 0.000 1.064 17 I HN -0.105 nan 8.210 nan 0.000 0.414 18 A N 0.603 122.882 122.820 -0.902 0.000 1.933 18 A HA 0.081 4.303 4.320 -0.163 0.000 0.218 18 A C 1.965 179.336 177.584 -0.355 0.000 1.175 18 A CA 1.373 52.955 52.037 -0.759 0.000 0.628 18 A CB -1.166 17.323 19.000 -0.852 0.000 0.814 18 A HN 0.520 nan 8.150 nan 0.000 0.444 19 G N -1.010 107.616 108.800 -0.290 0.000 2.634 19 G HA2 -0.058 3.804 3.960 -0.163 0.000 0.309 19 G HA3 -0.058 3.804 3.960 -0.163 0.000 0.309 19 G C 0.993 175.818 174.900 -0.125 0.000 1.265 19 G CA 1.280 46.279 45.100 -0.169 0.000 0.998 19 G HN 1.714 nan 8.290 nan 0.000 0.551 20 A N 0.314 123.079 122.820 -0.092 0.000 2.574 20 A HA 0.554 4.776 4.320 -0.163 0.000 0.283 20 A C 0.879 178.431 177.584 -0.052 0.000 1.270 20 A CA 1.299 53.298 52.037 -0.063 0.000 0.945 20 A CB 0.136 19.107 19.000 -0.048 0.000 1.127 20 A HN 1.191 nan 8.150 nan 0.000 0.522 21 D N -1.944 118.419 120.400 -0.063 0.000 2.651 21 D HA -0.001 4.541 4.640 -0.163 0.000 0.280 21 D C 0.062 176.343 176.300 -0.032 0.000 1.496 21 D CA -0.241 53.734 54.000 -0.041 0.000 0.792 21 D CB -1.748 39.028 40.800 -0.041 0.000 1.144 21 D HN 0.241 nan 8.370 nan 0.000 0.470 22 N N 0.989 119.662 118.700 -0.045 0.000 2.727 22 N HA -0.252 4.390 4.740 -0.163 0.000 0.249 22 N C 0.997 176.506 175.510 -0.001 0.000 1.048 22 N CA 0.693 53.739 53.050 -0.007 0.000 0.714 22 N CB -1.156 37.370 38.487 0.065 0.000 0.959 22 N HN 0.649 nan 8.380 nan 0.000 0.544 23 G N -1.616 107.121 108.800 -0.104 0.000 2.168 23 G HA2 -0.350 3.512 3.960 -0.163 0.000 0.263 23 G HA3 -0.350 3.512 3.960 -0.163 0.000 0.263 23 G C 1.029 175.922 174.900 -0.012 0.000 0.977 23 G CA 1.176 46.225 45.100 -0.085 0.000 0.659 23 G HN 0.966 nan 8.290 nan 0.000 0.533 24 A N 0.149 122.965 122.820 -0.006 0.000 1.917 24 A HA 0.194 4.416 4.320 -0.163 0.000 0.219 24 A C 2.829 180.401 177.584 -0.020 0.000 1.182 24 A CA 2.408 54.443 52.037 -0.002 0.000 0.633 24 A CB -1.034 17.962 19.000 -0.007 0.000 0.819 24 A HN 1.647 nan 8.150 nan 0.000 0.448 25 G N -0.900 107.879 108.800 -0.036 0.000 2.422 25 G HA2 -0.066 3.796 3.960 -0.163 0.000 0.218 25 G HA3 -0.066 3.796 3.960 -0.163 0.000 0.218 25 G C 1.468 176.344 174.900 -0.039 0.000 1.146 25 G CA 1.175 46.249 45.100 -0.042 0.000 0.769 25 G HN 0.342 nan 8.290 nan 0.000 0.547 26 V N 1.343 121.233 119.914 -0.041 0.000 2.358 26 V HA -0.018 4.004 4.120 -0.163 0.000 0.246 26 V C 3.090 179.173 176.094 -0.018 0.000 1.047 26 V CA 1.898 64.176 62.300 -0.036 0.000 1.035 26 V CB -0.822 30.966 31.823 -0.058 0.000 0.658 26 V HN 0.424 nan 8.190 nan 0.000 0.452 27 G N -0.486 108.313 108.800 -0.002 0.000 2.408 27 G HA2 -0.269 3.593 3.960 -0.163 0.000 0.217 27 G HA3 -0.269 3.593 3.960 -0.163 0.000 0.217 27 G C 1.636 176.526 174.900 -0.017 0.000 1.150 27 G CA 0.964 46.070 45.100 0.008 0.000 0.776 27 G HN 0.479 nan 8.290 nan 0.000 0.542 28 K N 0.634 121.015 120.400 -0.031 0.000 2.026 28 K HA -0.094 4.128 4.320 -0.163 0.000 0.208 28 K C 2.408 178.979 176.600 -0.048 0.000 1.048 28 K CA 1.552 57.806 56.287 -0.054 0.000 0.929 28 K CB -0.234 32.230 32.500 -0.061 0.000 0.713 28 K HN 0.275 nan 8.250 nan 0.000 0.439 29 K N 0.660 121.038 120.400 -0.037 0.000 2.026 29 K HA -0.200 4.022 4.320 -0.163 0.000 0.208 29 K C 2.338 178.937 176.600 -0.003 0.000 1.048 29 K CA 1.679 57.948 56.287 -0.029 0.000 0.929 29 K CB -0.453 32.028 32.500 -0.031 0.000 0.713 29 K HN 0.360 nan 8.250 nan 0.000 0.439 30 C N 1.026 120.326 119.300 0.000 0.000 2.393 30 C HA -0.124 4.238 4.460 -0.163 0.000 0.276 30 C C 2.523 177.544 174.990 0.051 0.000 1.215 30 C CA 0.677 59.701 59.018 0.011 0.000 1.743 30 C CB -1.012 26.713 27.740 -0.024 0.000 2.044 30 C HN 0.527 nan 8.230 nan 0.000 0.464 31 L N 0.696 121.934 121.223 0.024 0.000 2.109 31 L HA 0.039 4.281 4.340 -0.163 0.000 0.207 31 L C 2.411 179.317 176.870 0.059 0.000 1.086 31 L CA 1.679 56.551 54.840 0.053 0.000 0.760 31 L CB -1.358 40.662 42.059 -0.064 0.000 0.910 31 L HN 0.429 nan 8.230 nan 0.000 0.437 32 I N -0.205 120.361 120.570 -0.007 0.000 2.127 32 I HA -0.353 3.719 4.170 -0.163 0.000 0.241 32 I C 2.440 178.570 176.117 0.020 0.000 1.075 32 I CA 1.373 62.657 61.300 -0.027 0.000 1.334 32 I CB -0.310 37.657 38.000 -0.054 0.000 1.040 32 I HN 0.253 nan 8.210 nan 0.000 0.405 33 K N 0.068 120.496 120.400 0.047 0.000 2.147 33 K HA -0.200 4.022 4.320 -0.163 0.000 0.205 33 K C 2.105 178.797 176.600 0.155 0.000 1.049 33 K CA 1.394 57.723 56.287 0.069 0.000 0.936 33 K CB -0.270 32.267 32.500 0.061 0.000 0.722 33 K HN 0.175 nan 8.250 nan 0.000 0.446 34 F N 1.902 121.881 119.950 0.049 0.000 2.075 34 F HA -0.150 4.272 4.527 -0.175 0.000 0.297 34 F C 1.692 177.596 175.800 0.174 0.000 1.113 34 F CA 1.355 59.438 58.000 0.137 0.000 1.218 34 F CB -0.330 38.728 39.000 0.097 0.000 0.984 34 F HN -0.136 nan 8.300 nan 0.000 0.472 35 L N -0.555 120.668 121.223 0.000 0.000 2.141 35 L HA -0.186 4.056 4.340 -0.163 0.000 0.209 35 L C 2.449 179.273 176.870 -0.076 0.000 1.094 35 L CA 1.277 56.058 54.840 -0.098 0.000 0.763 35 L CB -0.952 41.102 42.059 -0.008 0.000 0.908 35 L HN 0.087 nan 8.230 nan 0.000 0.437 36 S N 0.189 115.865 115.700 -0.041 0.000 2.383 36 S HA -0.114 4.258 4.470 -0.163 0.000 0.227 36 S C 2.147 176.688 174.600 -0.098 0.000 1.026 36 S CA 1.188 59.354 58.200 -0.056 0.000 0.981 36 S CB -0.207 62.968 63.200 -0.042 0.000 0.818 36 S HN 0.498 nan 8.310 nan 0.000 0.472 37 A N 0.754 123.499 122.820 -0.125 0.000 2.016 37 A HA 0.067 4.289 4.320 -0.163 0.000 0.217 37 A C 0.317 177.586 177.584 -0.524 0.000 1.162 37 A CA 0.694 52.553 52.037 -0.296 0.000 0.662 37 A CB -0.185 18.631 19.000 -0.306 0.000 0.812 37 A HN 0.576 nan 8.150 nan 0.000 0.450 38 H N -1.398 117.541 119.070 -0.218 0.000 2.448 38 H HA 0.278 4.734 4.556 -0.166 0.000 0.237 38 H C -2.212 172.964 175.328 -0.253 0.000 1.391 38 H CA -1.744 54.146 56.048 -0.262 0.000 1.477 38 H CB 0.676 30.186 29.762 -0.420 0.000 1.520 38 H HN 0.143 nan 8.280 nan 0.000 0.502 39 P HA -0.296 nan 4.420 nan 0.000 0.217 39 P C 1.749 179.017 177.300 -0.054 0.000 1.151 39 P CA 1.304 64.368 63.100 -0.060 0.000 0.849 39 P CB 0.458 32.130 31.700 -0.047 0.000 0.787 40 Q N -0.817 118.948 119.800 -0.058 0.000 2.248 40 Q HA -0.169 4.073 4.340 -0.163 0.000 0.208 40 Q C 1.648 177.576 176.000 -0.120 0.000 0.984 40 Q CA 1.569 57.333 55.803 -0.066 0.000 0.875 40 Q CB -1.077 27.632 28.738 -0.049 0.000 0.910 40 Q HN 0.230 nan 8.270 nan 0.000 0.433 41 M N 0.490 119.984 119.600 -0.177 0.000 2.394 41 M HA 0.047 4.429 4.480 -0.163 0.000 0.264 41 M C 2.227 178.540 176.300 0.021 0.000 1.073 41 M CA 1.119 56.293 55.300 -0.210 0.000 1.111 41 M CB -1.115 31.277 32.600 -0.347 0.000 1.401 41 M HN 0.365 nan 8.290 nan 0.000 0.448 42 A N 0.739 123.593 122.820 0.057 0.000 1.892 42 A HA -0.108 4.114 4.320 -0.163 0.000 0.218 42 A C 2.442 180.072 177.584 0.078 0.000 1.188 42 A CA 2.286 54.410 52.037 0.146 0.000 0.631 42 A CB -0.892 18.173 19.000 0.108 0.000 0.822 42 A HN 0.478 nan 8.150 nan 0.000 0.447 43 A N -0.772 122.053 122.820 0.008 0.000 1.972 43 A HA 0.036 4.258 4.320 -0.163 0.000 0.219 43 A C 2.210 179.753 177.584 -0.069 0.000 1.169 43 A CA 1.729 53.754 52.037 -0.020 0.000 0.635 43 A CB -0.799 18.191 19.000 -0.017 0.000 0.810 43 A HN 0.400 nan 8.150 nan 0.000 0.446 44 V N -1.421 118.411 119.914 -0.136 0.000 2.307 44 V HA -0.221 3.801 4.120 -0.163 0.000 0.245 44 V C 2.246 178.155 176.094 -0.308 0.000 1.045 44 V CA 2.021 64.177 62.300 -0.239 0.000 1.024 44 V CB -0.951 30.617 31.823 -0.425 0.000 0.651 44 V HN 0.574 nan 8.190 nan 0.000 0.449 45 F N 0.717 120.488 119.950 -0.300 0.000 2.325 45 F HA 0.279 4.644 4.527 -0.270 0.000 0.299 45 F C 1.943 177.331 175.800 -0.687 0.000 1.090 45 F CA 1.156 58.795 58.000 -0.600 0.000 1.392 45 F CB -0.553 37.809 39.000 -1.064 0.000 1.053 45 F HN 0.313 nan 8.300 nan 0.000 0.521 46 G N -0.319 108.331 108.800 -0.251 0.000 2.164 46 G HA2 -0.240 3.622 3.960 -0.163 0.000 0.212 46 G HA3 -0.240 3.622 3.960 -0.163 0.000 0.212 46 G C -0.206 174.676 174.900 -0.030 0.000 1.031 46 G CA -0.605 44.418 45.100 -0.129 0.000 0.730 46 G HN 0.091 nan 8.290 nan 0.000 0.501 47 F N 0.412 120.417 119.950 0.093 0.000 2.483 47 F HA 0.642 5.227 4.527 0.096 0.000 0.329 47 F C 1.641 177.453 175.800 0.021 0.000 1.064 47 F CA -1.055 56.969 58.000 0.039 0.000 0.986 47 F CB 1.644 40.645 39.000 0.002 0.000 1.218 47 F HN 0.136 nan 8.300 nan 0.000 0.484 48 S N -0.372 115.461 115.700 0.222 0.000 2.461 48 S HA 0.480 4.852 4.470 -0.163 0.000 0.228 48 S C 0.749 175.398 174.600 0.081 0.000 1.005 48 S CA 0.549 58.814 58.200 0.108 0.000 0.942 48 S CB -0.300 62.937 63.200 0.061 0.000 0.776 48 S HN 1.132 nan 8.310 nan 0.000 0.514 49 G N -0.471 108.382 108.800 0.089 0.000 2.317 49 G HA2 0.497 4.359 3.960 -0.163 0.000 0.293 49 G HA3 0.497 4.359 3.960 -0.163 0.000 0.293 49 G C 0.359 175.258 174.900 -0.002 0.000 1.287 49 G CA -0.226 44.898 45.100 0.041 0.000 0.850 49 G HN 0.553 nan 8.290 nan 0.000 0.515 50 A N -0.450 122.353 122.820 -0.028 0.000 2.015 50 A HA 0.208 4.430 4.320 -0.163 0.000 0.219 50 A C 2.368 179.887 177.584 -0.107 0.000 1.163 50 A CA 2.931 54.929 52.037 -0.065 0.000 0.646 50 A CB -0.590 18.381 19.000 -0.049 0.000 0.806 50 A HN 1.896 nan 8.150 nan 0.000 0.448 51 S N -0.460 115.186 115.700 -0.090 0.000 2.605 51 S HA 0.051 4.423 4.470 -0.163 0.000 0.217 51 S C 0.322 174.846 174.600 -0.127 0.000 0.958 51 S CA 0.084 58.224 58.200 -0.100 0.000 0.919 51 S CB -0.365 62.794 63.200 -0.069 0.000 0.780 51 S HN 0.457 nan 8.310 nan 0.000 0.507 52 D N 3.410 123.712 120.400 -0.165 0.000 2.425 52 D HA 0.127 4.669 4.640 -0.163 0.000 0.247 52 D C -1.205 174.922 176.300 -0.288 0.000 1.147 52 D CA -1.761 52.120 54.000 -0.199 0.000 0.879 52 D CB 1.538 42.221 40.800 -0.195 0.000 1.179 52 D HN 0.083 nan 8.370 nan 0.000 0.456 53 P HA -0.071 nan 4.420 nan 0.000 0.222 53 P C 1.280 178.423 177.300 -0.262 0.000 1.147 53 P CA 0.817 63.802 63.100 -0.191 0.000 0.790 53 P CB 0.046 31.678 31.700 -0.114 0.000 0.780 54 G N 0.229 108.815 108.800 -0.357 0.000 2.470 54 G HA2 -0.168 3.694 3.960 -0.163 0.000 0.220 54 G HA3 -0.168 3.694 3.960 -0.163 0.000 0.220 54 G C 1.614 176.101 174.900 -0.688 0.000 1.121 54 G CA 0.347 45.210 45.100 -0.394 0.000 0.766 54 G HN 0.179 nan 8.290 nan 0.000 0.553 55 V N 1.355 120.711 119.914 -0.930 0.000 2.295 55 V HA -0.157 3.865 4.120 -0.163 0.000 0.246 55 V C 3.282 179.178 176.094 -0.331 0.000 1.049 55 V CA 2.094 63.957 62.300 -0.728 0.000 1.024 55 V CB -0.790 30.682 31.823 -0.584 0.000 0.648 55 V HN 0.460 nan 8.190 nan 0.000 0.447 56 A N -0.231 122.440 122.820 -0.248 0.000 1.898 56 A HA -0.039 4.183 4.320 -0.163 0.000 0.216 56 A C 2.411 179.937 177.584 -0.096 0.000 1.181 56 A CA 1.924 53.877 52.037 -0.140 0.000 0.620 56 A CB -0.740 18.190 19.000 -0.117 0.000 0.819 56 A HN 0.551 nan 8.150 nan 0.000 0.442 57 A N -0.352 122.404 122.820 -0.107 0.000 1.858 57 A HA -0.045 4.177 4.320 -0.163 0.000 0.216 57 A C 2.160 179.736 177.584 -0.015 0.000 1.190 57 A CA 1.772 53.779 52.037 -0.050 0.000 0.617 57 A CB -0.705 18.267 19.000 -0.047 0.000 0.827 57 A HN 0.707 nan 8.150 nan 0.000 0.443 58 L N 0.094 121.310 121.223 -0.012 0.000 2.056 58 L HA 0.022 4.264 4.340 -0.163 0.000 0.207 58 L C 2.413 179.312 176.870 0.048 0.000 1.078 58 L CA 2.291 57.167 54.840 0.060 0.000 0.749 58 L CB -1.059 41.107 42.059 0.179 0.000 0.901 58 L HN 0.311 nan 8.230 nan 0.000 0.433 59 G N -0.864 107.935 108.800 -0.002 0.000 2.469 59 G HA2 -0.323 3.539 3.960 -0.163 0.000 0.219 59 G HA3 -0.323 3.539 3.960 -0.163 0.000 0.219 59 G C 1.612 176.536 174.900 0.040 0.000 1.150 59 G CA 0.935 46.043 45.100 0.013 0.000 0.763 59 G HN 0.648 nan 8.290 nan 0.000 0.561 60 A N 0.700 123.535 122.820 0.026 0.000 1.902 60 A HA -0.022 4.200 4.320 -0.163 0.000 0.217 60 A C 2.318 179.947 177.584 0.076 0.000 1.181 60 A CA 2.038 54.101 52.037 0.044 0.000 0.623 60 A CB -0.362 18.653 19.000 0.024 0.000 0.818 60 A HN 0.399 nan 8.150 nan 0.000 0.443 61 K N -0.538 119.907 120.400 0.075 0.000 2.057 61 K HA -0.059 4.163 4.320 -0.163 0.000 0.207 61 K C 1.881 178.556 176.600 0.125 0.000 1.049 61 K CA 1.377 57.721 56.287 0.095 0.000 0.931 61 K CB -0.340 32.212 32.500 0.086 0.000 0.714 61 K HN 0.301 nan 8.250 nan 0.000 0.440 62 V N 1.694 121.690 119.914 0.136 0.000 2.295 62 V HA -0.237 3.785 4.120 -0.163 0.000 0.246 62 V C 2.225 178.413 176.094 0.156 0.000 1.049 62 V CA 1.404 63.800 62.300 0.161 0.000 1.024 62 V CB -0.357 31.564 31.823 0.164 0.000 0.648 62 V HN 0.310 nan 8.190 nan 0.000 0.447 63 L N 0.023 121.342 121.223 0.160 0.000 2.083 63 L HA -0.126 4.116 4.340 -0.163 0.000 0.209 63 L C 2.711 179.743 176.870 0.271 0.000 1.083 63 L CA 2.339 57.320 54.840 0.234 0.000 0.752 63 L CB -1.601 40.588 42.059 0.217 0.000 0.899 63 L HN 0.402 nan 8.230 nan 0.000 0.433 64 A N -0.640 122.303 122.820 0.205 0.000 1.902 64 A HA -0.281 3.941 4.320 -0.163 0.000 0.217 64 A C 2.213 179.874 177.584 0.129 0.000 1.181 64 A CA 1.806 53.958 52.037 0.191 0.000 0.623 64 A CB -0.457 18.626 19.000 0.138 0.000 0.818 64 A HN 0.436 nan 8.150 nan 0.000 0.443 65 Q N 0.074 119.941 119.800 0.110 0.000 2.119 65 Q HA -0.054 4.188 4.340 -0.163 0.000 0.201 65 Q C 1.703 177.710 176.000 0.011 0.000 0.972 65 Q CA 1.705 57.554 55.803 0.077 0.000 0.847 65 Q CB -0.466 28.340 28.738 0.113 0.000 0.903 65 Q HN 0.699 nan 8.270 nan 0.000 0.433 66 I N -0.386 120.177 120.570 -0.012 0.000 2.226 66 I HA -0.184 3.888 4.170 -0.163 0.000 0.245 66 I C 2.125 177.958 176.117 -0.474 0.000 1.100 66 I CA 1.072 62.288 61.300 -0.139 0.000 1.374 66 I CB -0.687 37.289 38.000 -0.040 0.000 1.057 66 I HN 0.399 nan 8.210 nan 0.000 0.413 67 G N 0.603 109.090 108.800 -0.522 0.000 2.440 67 G HA2 -0.197 3.666 3.960 -0.163 0.000 0.218 67 G HA3 -0.197 3.666 3.960 -0.163 0.000 0.218 67 G C 1.701 176.407 174.900 -0.323 0.000 1.154 67 G CA 0.966 45.687 45.100 -0.632 0.000 0.767 67 G HN 0.246 nan 8.290 nan 0.000 0.552 68 V N 1.534 121.361 119.914 -0.146 0.000 2.270 68 V HA -0.116 3.906 4.120 -0.163 0.000 0.245 68 V C 3.342 179.364 176.094 -0.119 0.000 1.043 68 V CA 2.019 64.260 62.300 -0.099 0.000 1.014 68 V CB -0.975 30.852 31.823 0.007 0.000 0.645 68 V HN 0.475 nan 8.190 nan 0.000 0.447 69 A N -0.148 122.619 122.820 -0.088 0.000 1.908 69 A HA -0.182 4.040 4.320 -0.163 0.000 0.218 69 A C 2.375 179.881 177.584 -0.130 0.000 1.181 69 A CA 2.191 54.196 52.037 -0.054 0.000 0.627 69 A CB -0.739 18.226 19.000 -0.057 0.000 0.818 69 A HN 0.356 nan 8.150 nan 0.000 0.445 70 V N 0.871 120.624 119.914 -0.268 0.000 2.407 70 V HA -0.223 3.799 4.120 -0.163 0.000 0.248 70 V C 2.902 178.867 176.094 -0.213 0.000 1.055 70 V CA 2.226 64.351 62.300 -0.292 0.000 1.049 70 V CB -0.884 30.629 31.823 -0.516 0.000 0.662 70 V HN 0.834 nan 8.190 nan 0.000 0.455 71 S N -0.647 114.900 115.700 -0.254 0.000 2.474 71 S HA -0.195 4.177 4.470 -0.163 0.000 0.235 71 S C 1.502 175.930 174.600 -0.287 0.000 0.997 71 S CA 1.148 59.190 58.200 -0.264 0.000 0.949 71 S CB -0.470 62.533 63.200 -0.328 0.000 0.766 71 S HN 0.744 nan 8.310 nan 0.000 0.517 72 H N 0.032 119.063 119.070 -0.066 0.000 2.505 72 H HA 0.378 4.835 4.556 -0.164 0.000 0.286 72 H C 0.814 176.102 175.328 -0.066 0.000 1.072 72 H CA -0.373 55.641 56.048 -0.055 0.000 1.141 72 H CB 0.206 29.938 29.762 -0.050 0.000 1.550 72 H HN 0.282 nan 8.280 nan 0.000 0.547 73 L N 0.557 121.781 121.223 0.002 0.000 2.353 73 L HA -0.011 4.231 4.340 -0.163 0.000 0.220 73 L C 2.395 179.253 176.870 -0.020 0.000 1.133 73 L CA 1.083 55.901 54.840 -0.037 0.000 0.798 73 L CB -0.801 41.204 42.059 -0.089 0.000 0.922 73 L HN 0.332 nan 8.230 nan 0.000 0.445 74 G N -1.760 107.042 108.800 0.004 0.000 2.448 74 G HA2 -0.164 3.698 3.960 -0.163 0.000 0.218 74 G HA3 -0.164 3.698 3.960 -0.163 0.000 0.218 74 G C 0.365 175.269 174.900 0.006 0.000 1.135 74 G CA 0.415 45.518 45.100 0.005 0.000 0.784 74 G HN 0.366 nan 8.290 nan 0.000 0.543 75 D N -0.526 119.884 120.400 0.017 0.000 2.378 75 D HA 0.157 4.699 4.640 -0.163 0.000 0.265 75 D C 1.019 177.306 176.300 -0.023 0.000 1.229 75 D CA -0.530 53.466 54.000 -0.006 0.000 0.914 75 D CB 0.649 41.444 40.800 -0.008 0.000 1.140 75 D HN 0.205 nan 8.370 nan 0.000 0.516 76 E N 1.842 122.024 120.200 -0.031 0.000 2.147 76 E HA -0.215 4.037 4.350 -0.163 0.000 0.199 76 E C 1.700 178.267 176.600 -0.054 0.000 1.005 76 E CA 1.565 57.940 56.400 -0.042 0.000 0.810 76 E CB 0.093 29.766 29.700 -0.045 0.000 0.736 76 E HN 0.624 nan 8.360 nan 0.000 0.460 77 G N 1.054 109.820 108.800 -0.057 0.000 2.446 77 G HA2 -0.290 3.572 3.960 -0.163 0.000 0.217 77 G HA3 -0.290 3.572 3.960 -0.163 0.000 0.217 77 G C 1.481 176.327 174.900 -0.090 0.000 1.168 77 G CA 0.996 46.056 45.100 -0.066 0.000 0.771 77 G HN 0.198 nan 8.290 nan 0.000 0.551 78 K N -0.498 119.829 120.400 -0.121 0.000 2.057 78 K HA 0.063 4.285 4.320 -0.163 0.000 0.206 78 K C 2.513 179.004 176.600 -0.181 0.000 1.050 78 K CA 0.944 57.106 56.287 -0.210 0.000 0.935 78 K CB -0.296 31.956 32.500 -0.413 0.000 0.715 78 K HN 0.256 nan 8.250 nan 0.000 0.439 79 M N 1.098 120.636 119.600 -0.103 0.000 2.065 79 M HA -0.191 4.191 4.480 -0.163 0.000 0.259 79 M C 2.143 178.408 176.300 -0.058 0.000 1.069 79 M CA 1.692 56.968 55.300 -0.040 0.000 1.110 79 M CB -0.117 32.474 32.600 -0.016 0.000 1.328 79 M HN -0.041 nan 8.290 nan 0.000 0.405 80 V N 0.567 120.439 119.914 -0.070 0.000 2.295 80 V HA -0.254 3.768 4.120 -0.163 0.000 0.246 80 V C 2.647 178.697 176.094 -0.073 0.000 1.049 80 V CA 1.927 64.183 62.300 -0.075 0.000 1.024 80 V CB -1.393 30.385 31.823 -0.074 0.000 0.648 80 V HN 0.627 nan 8.190 nan 0.000 0.447 81 A N -1.078 121.697 122.820 -0.075 0.000 1.902 81 A HA -0.312 3.910 4.320 -0.163 0.000 0.217 81 A C 2.178 179.727 177.584 -0.058 0.000 1.181 81 A CA 2.113 54.109 52.037 -0.068 0.000 0.623 81 A CB -0.522 18.434 19.000 -0.073 0.000 0.818 81 A HN 0.606 nan 8.150 nan 0.000 0.443 82 Q N -1.513 118.250 119.800 -0.061 0.000 2.084 82 Q HA -0.144 4.098 4.340 -0.163 0.000 0.202 82 Q C 2.149 178.140 176.000 -0.016 0.000 0.978 82 Q CA 1.664 57.449 55.803 -0.031 0.000 0.844 82 Q CB -0.192 28.540 28.738 -0.011 0.000 0.898 82 Q HN 0.542 nan 8.270 nan 0.000 0.426 83 M N 0.027 119.607 119.600 -0.034 0.000 2.254 83 M HA -0.114 4.268 4.480 -0.163 0.000 0.265 83 M C 1.839 178.101 176.300 -0.063 0.000 1.066 83 M CA 1.408 56.680 55.300 -0.046 0.000 1.123 83 M CB -0.576 31.981 32.600 -0.072 0.000 1.388 83 M HN 0.075 nan 8.290 nan 0.000 0.425 84 K N 0.058 120.418 120.400 -0.067 0.000 2.057 84 K HA -0.062 4.160 4.320 -0.163 0.000 0.207 84 K C 2.021 178.593 176.600 -0.046 0.000 1.049 84 K CA 1.396 57.640 56.287 -0.071 0.000 0.931 84 K CB -0.033 32.428 32.500 -0.067 0.000 0.714 84 K HN 0.266 nan 8.250 nan 0.000 0.440 85 A N 0.554 123.358 122.820 -0.027 0.000 1.902 85 A HA -0.129 4.093 4.320 -0.163 0.000 0.217 85 A C 2.224 179.821 177.584 0.022 0.000 1.181 85 A CA 1.498 53.532 52.037 -0.006 0.000 0.623 85 A CB -0.616 18.384 19.000 -0.000 0.000 0.818 85 A HN 0.122 nan 8.150 nan 0.000 0.443 86 V N -0.035 119.905 119.914 0.043 0.000 2.343 86 V HA -0.199 3.823 4.120 -0.163 0.000 0.247 86 V C 2.805 178.990 176.094 0.152 0.000 1.051 86 V CA 1.966 64.341 62.300 0.124 0.000 1.036 86 V CB -1.471 30.430 31.823 0.131 0.000 0.654 86 V HN 0.619 nan 8.190 nan 0.000 0.451 87 G N -0.205 108.595 108.800 -0.000 0.000 2.421 87 G HA2 -0.210 3.652 3.960 -0.163 0.000 0.216 87 G HA3 -0.210 3.652 3.960 -0.163 0.000 0.216 87 G C 1.675 176.572 174.900 -0.005 0.000 1.171 87 G CA 1.186 46.241 45.100 -0.075 0.000 0.775 87 G HN 0.382 nan 8.290 nan 0.000 0.543 88 V N 0.888 120.790 119.914 -0.020 0.000 2.392 88 V HA -0.205 3.817 4.120 -0.163 0.000 0.249 88 V C 2.926 178.978 176.094 -0.070 0.000 1.059 88 V CA 1.955 64.234 62.300 -0.036 0.000 1.051 88 V CB -0.467 31.335 31.823 -0.034 0.000 0.658 88 V HN 0.348 nan 8.190 nan 0.000 0.455 89 R N -0.719 119.736 120.500 -0.075 0.000 2.120 89 R HA -0.162 4.080 4.340 -0.163 0.000 0.234 89 R C 2.154 178.038 176.300 -0.694 0.000 1.123 89 R CA 1.520 57.450 56.100 -0.285 0.000 0.975 89 R CB -0.492 29.714 30.300 -0.157 0.000 0.866 89 R HN 0.575 nan 8.270 nan 0.000 0.446 90 H N 0.647 119.426 119.070 -0.485 0.000 2.518 90 H HA -0.011 4.450 4.556 -0.159 0.000 0.289 90 H C 1.629 176.818 175.328 -0.233 0.000 1.051 90 H CA 0.995 56.825 56.048 -0.363 0.000 1.280 90 H CB 0.058 29.826 29.762 0.010 0.000 1.380 90 H HN 0.112 nan 8.280 nan 0.000 0.566 91 K N -0.605 119.729 120.400 -0.110 0.000 2.209 91 K HA -0.046 4.176 4.320 -0.163 0.000 0.204 91 K C 1.840 178.401 176.600 -0.065 0.000 1.048 91 K CA 1.189 57.449 56.287 -0.044 0.000 0.940 91 K CB 0.121 32.598 32.500 -0.038 0.000 0.729 91 K HN 0.317 nan 8.250 nan 0.000 0.451 92 G N -0.497 108.194 108.800 -0.180 0.000 3.337 92 G HA2 0.037 3.899 3.960 -0.163 0.000 0.246 92 G HA3 0.037 3.899 3.960 -0.163 0.000 0.246 92 G C -0.399 174.555 174.900 0.089 0.000 1.131 92 G CA -0.217 44.844 45.100 -0.065 0.000 0.773 92 G HN -0.010 nan 8.290 nan 0.000 0.544 93 Y N 0.153 120.437 120.300 -0.026 0.000 2.496 93 Y HA 0.648 5.106 4.550 -0.153 0.000 0.331 93 Y C 0.935 176.805 175.900 -0.050 0.000 1.140 93 Y CA -0.963 57.097 58.100 -0.066 0.000 1.166 93 Y CB 1.330 39.681 38.460 -0.182 0.000 1.249 93 Y HN 0.402 nan 8.280 nan 0.000 0.479 94 G N 1.932 110.789 108.800 0.095 0.000 2.796 94 G HA2 -0.234 3.628 3.960 -0.163 0.000 0.571 94 G HA3 -0.234 3.628 3.960 -0.163 0.000 0.571 94 G C 0.060 174.960 174.900 0.000 0.000 1.370 94 G CA -0.253 44.837 45.100 -0.017 0.000 0.856 94 G HN 0.627 nan 8.290 nan 0.000 0.538 95 N N -0.138 118.545 118.700 -0.028 0.000 2.227 95 N HA 0.118 4.760 4.740 -0.163 0.000 0.196 95 N C 0.236 175.757 175.510 0.018 0.000 1.142 95 N CA 0.590 53.639 53.050 -0.001 0.000 0.887 95 N CB 0.640 39.120 38.487 -0.012 0.000 1.022 95 N HN 0.443 nan 8.380 nan 0.000 0.500 96 K N 0.506 120.917 120.400 0.019 0.000 2.395 96 K HA 0.214 4.436 4.320 -0.163 0.000 0.247 96 K C -0.699 175.978 176.600 0.130 0.000 0.973 96 K CA -0.818 55.511 56.287 0.071 0.000 0.828 96 K CB 1.364 33.897 32.500 0.055 0.000 1.272 96 K HN 0.011 nan 8.250 nan 0.000 0.439 97 H N 1.514 120.622 119.070 0.064 0.000 3.125 97 H HA 0.035 4.492 4.556 -0.165 0.000 0.310 97 H C -0.299 175.094 175.328 0.109 0.000 0.980 97 H CA 0.472 56.557 56.048 0.062 0.000 1.422 97 H CB -0.153 29.629 29.762 0.033 0.000 1.432 97 H HN 0.390 nan 8.280 nan 0.000 0.577 98 I N 7.054 127.462 120.570 -0.270 0.000 2.379 98 I HA 0.099 4.171 4.170 -0.163 0.000 0.290 98 I C 0.277 176.101 176.117 -0.490 0.000 1.063 98 I CA -0.316 60.888 61.300 -0.161 0.000 1.351 98 I CB 0.258 38.281 38.000 0.038 0.000 1.410 98 I HN 0.530 nan 8.210 nan 0.000 0.505 99 K N 5.395 125.451 120.400 -0.574 0.000 2.156 99 K HA 0.603 4.825 4.320 -0.163 0.000 0.254 99 K C 0.666 177.117 176.600 -0.248 0.000 0.950 99 K CA -0.758 55.179 56.287 -0.582 0.000 0.849 99 K CB 1.773 33.851 32.500 -0.703 0.000 1.100 99 K HN 0.530 nan 8.250 nan 0.000 0.434 100 A N 1.801 124.563 122.820 -0.097 0.000 1.986 100 A HA -0.242 3.980 4.320 -0.163 0.000 0.220 100 A C 2.019 179.684 177.584 0.135 0.000 1.171 100 A CA 1.619 53.688 52.037 0.054 0.000 0.640 100 A CB -0.556 18.407 19.000 -0.060 0.000 0.811 100 A HN 0.817 nan 8.150 nan 0.000 0.451 101 Q N -1.292 118.482 119.800 -0.043 0.000 2.181 101 Q HA -0.168 4.074 4.340 -0.163 0.000 0.205 101 Q C 1.625 177.717 176.000 0.153 0.000 0.980 101 Q CA 1.613 57.427 55.803 0.018 0.000 0.862 101 Q CB -0.504 28.204 28.738 -0.050 0.000 0.905 101 Q HN 0.827 nan 8.270 nan 0.000 0.429 102 Y N -1.425 118.933 120.300 0.096 0.000 2.352 102 Y HA -0.112 4.346 4.550 -0.154 0.000 0.292 102 Y C 1.558 177.411 175.900 -0.079 0.000 1.136 102 Y CA 0.117 58.212 58.100 -0.008 0.000 1.227 102 Y CB -0.653 37.725 38.460 -0.137 0.000 0.991 102 Y HN 0.134 nan 8.280 nan 0.000 0.545 103 F N 0.350 120.397 119.950 0.163 0.000 2.234 103 F HA -0.151 4.284 4.527 -0.153 0.000 0.299 103 F C 2.384 178.300 175.800 0.193 0.000 1.087 103 F CA 1.537 59.625 58.000 0.147 0.000 1.340 103 F CB -0.497 38.550 39.000 0.078 0.000 1.031 103 F HN 0.096 nan 8.300 nan 0.000 0.500 104 E N 1.147 121.529 120.200 0.302 0.000 2.017 104 E HA -0.183 4.069 4.350 -0.163 0.000 0.193 104 E C -0.536 176.142 176.600 0.130 0.000 0.997 104 E CA 1.611 58.148 56.400 0.228 0.000 0.804 104 E CB -1.146 28.659 29.700 0.174 0.000 0.757 104 E HN 0.114 nan 8.360 nan 0.000 0.448 105 P HA -0.161 nan 4.420 nan 0.000 0.218 105 P C 1.635 178.910 177.300 -0.041 0.000 1.148 105 P CA 0.861 64.031 63.100 0.116 0.000 0.822 105 P CB -0.093 31.691 31.700 0.140 0.000 0.784 106 L N 0.388 121.409 121.223 -0.338 0.000 2.093 106 L HA 0.033 4.276 4.340 -0.163 0.000 0.208 106 L C 2.435 179.033 176.870 -0.453 0.000 1.085 106 L CA 2.274 56.680 54.840 -0.723 0.000 0.755 106 L CB -1.661 39.947 42.059 -0.753 0.000 0.904 106 L HN -0.042 nan 8.230 nan 0.000 0.435 107 G N -0.990 107.542 108.800 -0.447 0.000 2.418 107 G HA2 -0.256 3.606 3.960 -0.163 0.000 0.217 107 G HA3 -0.256 3.606 3.960 -0.163 0.000 0.217 107 G C 1.597 176.239 174.900 -0.429 0.000 1.158 107 G CA 0.805 45.344 45.100 -0.936 0.000 0.771 107 G HN 0.634 nan 8.290 nan 0.000 0.545 108 A N 0.718 123.428 122.820 -0.182 0.000 1.902 108 A HA 0.038 4.260 4.320 -0.163 0.000 0.217 108 A C 2.705 180.252 177.584 -0.062 0.000 1.181 108 A CA 2.200 54.196 52.037 -0.069 0.000 0.623 108 A CB -0.591 18.430 19.000 0.035 0.000 0.818 108 A HN 0.303 nan 8.150 nan 0.000 0.443 109 S N -0.540 115.128 115.700 -0.053 0.000 2.368 109 S HA -0.133 4.239 4.470 -0.163 0.000 0.225 109 S C 1.868 176.426 174.600 -0.070 0.000 1.030 109 S CA 1.412 59.609 58.200 -0.005 0.000 0.999 109 S CB -0.421 62.809 63.200 0.050 0.000 0.844 109 S HN 0.507 nan 8.310 nan 0.000 0.459 110 L N 1.356 122.472 121.223 -0.178 0.000 1.994 110 L HA -0.013 4.229 4.340 -0.163 0.000 0.208 110 L C 1.939 178.699 176.870 -0.183 0.000 1.071 110 L CA 1.583 56.310 54.840 -0.189 0.000 0.745 110 L CB -0.589 41.299 42.059 -0.286 0.000 0.892 110 L HN 0.173 nan 8.230 nan 0.000 0.431 111 L N -0.761 120.348 121.223 -0.191 0.000 2.131 111 L HA -0.173 4.069 4.340 -0.163 0.000 0.210 111 L C 2.547 179.334 176.870 -0.139 0.000 1.092 111 L CA 1.678 56.424 54.840 -0.157 0.000 0.759 111 L CB -0.804 41.200 42.059 -0.090 0.000 0.903 111 L HN 0.242 nan 8.230 nan 0.000 0.435 112 S N -0.894 114.746 115.700 -0.100 0.000 2.368 112 S HA -0.113 4.259 4.470 -0.163 0.000 0.224 112 S C 2.171 176.726 174.600 -0.075 0.000 1.029 112 S CA 1.002 59.134 58.200 -0.113 0.000 0.988 112 S CB -0.332 62.869 63.200 0.003 0.000 0.838 112 S HN 0.510 nan 8.310 nan 0.000 0.462 113 A N 1.440 124.272 122.820 0.020 0.000 1.930 113 A HA -0.032 4.190 4.320 -0.163 0.000 0.217 113 A C 2.118 179.685 177.584 -0.028 0.000 1.175 113 A CA 1.285 53.364 52.037 0.070 0.000 0.627 113 A CB -0.583 18.427 19.000 0.018 0.000 0.815 113 A HN 0.457 nan 8.150 nan 0.000 0.443 114 M N -1.192 118.332 119.600 -0.126 0.000 2.086 114 M HA -0.194 4.188 4.480 -0.163 0.000 0.261 114 M C 2.213 178.423 176.300 -0.149 0.000 1.067 114 M CA 2.082 57.269 55.300 -0.188 0.000 1.116 114 M CB -0.379 32.018 32.600 -0.338 0.000 1.348 114 M HN 0.605 nan 8.290 nan 0.000 0.407 115 E N -0.325 119.772 120.200 -0.172 0.000 2.077 115 E HA -0.224 4.028 4.350 -0.163 0.000 0.193 115 E C 1.659 178.165 176.600 -0.157 0.000 0.989 115 E CA 1.549 57.841 56.400 -0.180 0.000 0.800 115 E CB -0.015 29.534 29.700 -0.251 0.000 0.746 115 E HN 0.592 nan 8.360 nan 0.000 0.452 116 H N -0.649 118.387 119.070 -0.056 0.000 2.387 116 H HA -0.115 4.343 4.556 -0.164 0.000 0.299 116 H C 2.258 177.554 175.328 -0.053 0.000 1.099 116 H CA 1.803 57.823 56.048 -0.047 0.000 1.315 116 H CB 0.020 29.755 29.762 -0.044 0.000 1.380 116 H HN 0.034 nan 8.280 nan 0.000 0.513 117 R N 1.132 121.649 120.500 0.028 0.000 2.055 117 R HA -0.039 4.203 4.340 -0.163 0.000 0.226 117 R C 2.031 178.310 176.300 -0.035 0.000 1.135 117 R CA 1.564 57.654 56.100 -0.018 0.000 0.959 117 R CB -0.036 30.229 30.300 -0.059 0.000 0.854 117 R HN 0.511 nan 8.270 nan 0.000 0.431 118 I N -1.849 118.691 120.570 -0.051 0.000 3.793 118 I HA 0.351 4.423 4.170 -0.163 0.000 0.315 118 I C 1.066 177.167 176.117 -0.027 0.000 1.275 118 I CA 0.389 61.664 61.300 -0.041 0.000 1.214 118 I CB 0.049 38.023 38.000 -0.043 0.000 1.018 118 I HN 0.375 nan 8.210 nan 0.000 0.439 119 G N 2.165 110.947 108.800 -0.030 0.000 2.651 119 G HA2 -0.424 3.438 3.960 -0.163 0.000 0.315 119 G HA3 -0.424 3.438 3.960 -0.163 0.000 0.315 119 G C 1.027 175.916 174.900 -0.019 0.000 1.258 119 G CA 0.588 45.674 45.100 -0.024 0.000 1.002 119 G HN 0.593 nan 8.290 nan 0.000 0.551 120 G N -0.036 108.759 108.800 -0.008 0.000 2.499 120 G HA2 -0.132 3.730 3.960 -0.163 0.000 0.221 120 G HA3 -0.132 3.730 3.960 -0.163 0.000 0.221 120 G C 1.598 176.504 174.900 0.010 0.000 1.109 120 G CA 1.724 46.824 45.100 0.000 0.000 0.749 120 G HN 0.763 nan 8.290 nan 0.000 0.568 121 K N -0.843 119.564 120.400 0.011 0.000 2.283 121 K HA 0.054 4.276 4.320 -0.163 0.000 0.202 121 K C 1.164 177.793 176.600 0.048 0.000 1.048 121 K CA 0.272 56.577 56.287 0.030 0.000 0.948 121 K CB 0.008 32.525 32.500 0.029 0.000 0.742 121 K HN 0.333 nan 8.250 nan 0.000 0.458 122 M N 3.100 122.718 119.600 0.029 0.000 3.586 122 M HA 0.028 4.410 4.480 -0.163 0.000 0.225 122 M C -0.123 176.200 176.300 0.038 0.000 1.428 122 M CA -0.161 55.164 55.300 0.041 0.000 1.613 122 M CB -0.630 31.965 32.600 -0.009 0.000 1.063 122 M HN 0.117 nan 8.290 nan 0.000 0.593 123 N N 0.056 118.787 118.700 0.053 0.000 2.431 123 N HA 0.441 5.083 4.740 -0.163 0.000 0.289 123 N C 1.002 176.542 175.510 0.049 0.000 1.277 123 N CA -0.192 52.882 53.050 0.040 0.000 0.972 123 N CB 0.379 38.887 38.487 0.036 0.000 1.143 123 N HN 0.344 nan 8.380 nan 0.000 0.578 124 A N -0.025 122.818 122.820 0.039 0.000 1.883 124 A HA -0.165 4.057 4.320 -0.163 0.000 0.217 124 A C 2.368 179.982 177.584 0.049 0.000 1.186 124 A CA 2.273 54.334 52.037 0.039 0.000 0.624 124 A CB -1.628 17.389 19.000 0.029 0.000 0.822 124 A HN 0.812 nan 8.150 nan 0.000 0.444 125 A N -0.459 122.389 122.820 0.046 0.000 1.933 125 A HA 0.184 4.406 4.320 -0.163 0.000 0.218 125 A C 2.488 180.113 177.584 0.069 0.000 1.175 125 A CA 2.103 54.167 52.037 0.045 0.000 0.628 125 A CB -0.939 18.082 19.000 0.034 0.000 0.814 125 A HN 1.085 nan 8.150 nan 0.000 0.444 126 A N -0.294 122.589 122.820 0.104 0.000 1.930 126 A HA -0.098 4.124 4.320 -0.163 0.000 0.217 126 A C 2.106 179.840 177.584 0.249 0.000 1.175 126 A CA 1.616 53.769 52.037 0.194 0.000 0.627 126 A CB -0.357 18.785 19.000 0.236 0.000 0.815 126 A HN 0.519 nan 8.150 nan 0.000 0.443 127 K N -0.424 120.075 120.400 0.166 0.000 2.057 127 K HA -0.190 4.032 4.320 -0.163 0.000 0.207 127 K C 1.844 178.532 176.600 0.146 0.000 1.049 127 K CA 1.645 58.023 56.287 0.153 0.000 0.931 127 K CB -0.247 32.303 32.500 0.085 0.000 0.714 127 K HN 0.644 nan 8.250 nan 0.000 0.440 128 D N 0.622 121.082 120.400 0.100 0.000 2.097 128 D HA -0.156 4.386 4.640 -0.163 0.000 0.195 128 D C 1.805 178.144 176.300 0.065 0.000 0.989 128 D CA 1.527 55.570 54.000 0.072 0.000 0.827 128 D CB 0.042 40.868 40.800 0.043 0.000 0.966 128 D HN 0.169 nan 8.370 nan 0.000 0.456 129 A N -0.384 122.462 122.820 0.042 0.000 1.873 129 A HA -0.085 4.137 4.320 -0.163 0.000 0.215 129 A C 2.156 179.697 177.584 -0.072 0.000 1.186 129 A CA 1.277 53.281 52.037 -0.055 0.000 0.616 129 A CB -1.438 17.484 19.000 -0.129 0.000 0.823 129 A HN 0.548 nan 8.150 nan 0.000 0.442 130 W N -0.295 121.040 121.300 0.059 0.000 2.402 130 W HA -0.009 4.553 4.660 -0.163 0.000 0.286 130 W C 2.707 179.286 176.519 0.100 0.000 1.221 130 W CA 1.206 58.599 57.345 0.080 0.000 1.257 130 W CB 0.012 29.518 29.460 0.077 0.000 1.120 130 W HN 0.407 nan 8.180 nan 0.000 0.551 131 A N 0.191 123.182 122.820 0.284 0.000 1.898 131 A HA -0.072 4.150 4.320 -0.163 0.000 0.216 131 A C 2.028 179.727 177.584 0.191 0.000 1.181 131 A CA 2.127 54.301 52.037 0.228 0.000 0.620 131 A CB -1.191 17.900 19.000 0.152 0.000 0.819 131 A HN 0.185 nan 8.150 nan 0.000 0.442 132 A N -0.152 122.733 122.820 0.107 0.000 1.898 132 A HA 0.221 4.443 4.320 -0.163 0.000 0.216 132 A C 2.507 180.106 177.584 0.024 0.000 1.181 132 A CA 1.918 53.981 52.037 0.043 0.000 0.620 132 A CB -1.015 17.986 19.000 0.000 0.000 0.819 132 A HN 1.006 nan 8.150 nan 0.000 0.442 133 A N -1.386 121.433 122.820 -0.002 0.000 1.883 133 A HA -0.160 4.062 4.320 -0.163 0.000 0.217 133 A C 2.169 179.809 177.584 0.092 0.000 1.186 133 A CA 1.745 53.755 52.037 -0.046 0.000 0.624 133 A CB -0.893 17.947 19.000 -0.266 0.000 0.822 133 A HN 0.729 nan 8.150 nan 0.000 0.444 134 Y N 0.588 120.970 120.300 0.136 0.000 2.224 134 Y HA -0.061 4.389 4.550 -0.167 0.000 0.289 134 Y C 2.601 178.543 175.900 0.070 0.000 1.146 134 Y CA 1.071 59.257 58.100 0.143 0.000 1.182 134 Y CB -0.416 38.156 38.460 0.187 0.000 0.983 134 Y HN 0.314 nan 8.280 nan 0.000 0.524 135 A N -0.084 122.743 122.820 0.012 0.000 1.902 135 A HA -0.177 4.045 4.320 -0.163 0.000 0.217 135 A C 1.852 179.346 177.584 -0.149 0.000 1.181 135 A CA 2.041 54.036 52.037 -0.069 0.000 0.623 135 A CB -0.747 18.266 19.000 0.022 0.000 0.818 135 A HN 0.498 nan 8.150 nan 0.000 0.443 136 D N -0.195 120.135 120.400 -0.117 0.000 2.123 136 D HA -0.046 4.496 4.640 -0.163 0.000 0.200 136 D C 1.842 178.043 176.300 -0.165 0.000 0.976 136 D CA 0.977 54.903 54.000 -0.123 0.000 0.831 136 D CB -0.245 40.499 40.800 -0.092 0.000 0.974 136 D HN 0.497 nan 8.370 nan 0.000 0.469 137 I N 0.795 121.255 120.570 -0.183 0.000 2.163 137 I HA -0.248 3.824 4.170 -0.163 0.000 0.240 137 I C 2.437 178.378 176.117 -0.293 0.000 1.081 137 I CA 1.259 62.445 61.300 -0.190 0.000 1.353 137 I CB -0.281 37.653 38.000 -0.110 0.000 1.054 137 I HN 0.015 nan 8.210 nan 0.000 0.407 138 S N 0.859 116.261 115.700 -0.497 0.000 2.383 138 S HA -0.089 4.283 4.470 -0.163 0.000 0.227 138 S C 2.194 176.495 174.600 -0.499 0.000 1.026 138 S CA 0.982 58.845 58.200 -0.562 0.000 0.981 138 S CB -1.268 61.477 63.200 -0.758 0.000 0.818 138 S HN 0.472 nan 8.310 nan 0.000 0.472 139 G N 1.640 110.222 108.800 -0.363 0.000 2.440 139 G HA2 0.007 3.869 3.960 -0.163 0.000 0.218 139 G HA3 0.007 3.869 3.960 -0.163 0.000 0.218 139 G C 1.687 176.435 174.900 -0.254 0.000 1.154 139 G CA 0.961 45.895 45.100 -0.275 0.000 0.767 139 G HN 0.807 nan 8.290 nan 0.000 0.552 140 A N 0.364 123.048 122.820 -0.225 0.000 1.898 140 A HA 0.135 4.357 4.320 -0.163 0.000 0.216 140 A C 2.383 179.842 177.584 -0.208 0.000 1.181 140 A CA 1.422 53.351 52.037 -0.180 0.000 0.620 140 A CB -0.438 18.478 19.000 -0.141 0.000 0.819 140 A HN 0.412 nan 8.150 nan 0.000 0.442 141 L N -0.316 120.745 121.223 -0.270 0.000 2.017 141 L HA -0.164 4.078 4.340 -0.163 0.000 0.208 141 L C 2.370 179.031 176.870 -0.348 0.000 1.073 141 L CA 1.702 56.364 54.840 -0.296 0.000 0.745 141 L CB -0.279 41.573 42.059 -0.344 0.000 0.894 141 L HN 0.433 nan 8.230 nan 0.000 0.432 142 I N -0.320 119.956 120.570 -0.489 0.000 2.208 142 I HA -0.338 3.734 4.170 -0.163 0.000 0.245 142 I C 2.802 178.770 176.117 -0.250 0.000 1.097 142 I CA 1.510 62.541 61.300 -0.449 0.000 1.363 142 I CB -0.485 37.202 38.000 -0.521 0.000 1.051 142 I HN 0.479 nan 8.210 nan 0.000 0.413 143 S N 0.949 116.522 115.700 -0.211 0.000 2.382 143 S HA -0.134 4.238 4.470 -0.163 0.000 0.228 143 S C 2.133 176.665 174.600 -0.114 0.000 1.027 143 S CA 1.366 59.482 58.200 -0.141 0.000 0.991 143 S CB -1.014 62.112 63.200 -0.123 0.000 0.823 143 S HN 0.485 nan 8.310 nan 0.000 0.469 144 G N 1.521 110.248 108.800 -0.120 0.000 2.394 144 G HA2 -0.018 3.844 3.960 -0.163 0.000 0.215 144 G HA3 -0.018 3.844 3.960 -0.163 0.000 0.215 144 G C 1.372 176.227 174.900 -0.075 0.000 1.165 144 G CA 0.786 45.834 45.100 -0.087 0.000 0.784 144 G HN 0.502 nan 8.290 nan 0.000 0.535 145 L N 0.538 121.702 121.223 -0.099 0.000 2.043 145 L HA -0.083 4.159 4.340 -0.163 0.000 0.212 145 L C 2.491 179.339 176.870 -0.036 0.000 1.075 145 L CA 2.009 56.812 54.840 -0.062 0.000 0.752 145 L CB -0.507 41.496 42.059 -0.094 0.000 0.891 145 L HN 0.310 nan 8.230 nan 0.000 0.432 146 Q N -0.538 119.229 119.800 -0.056 0.000 2.403 146 Q HA 0.085 4.327 4.340 -0.163 0.000 0.203 146 Q C 0.976 176.959 176.000 -0.029 0.000 0.932 146 Q CA 0.400 56.184 55.803 -0.031 0.000 0.945 146 Q CB 0.017 28.726 28.738 -0.049 0.000 1.045 146 Q HN 0.719 nan 8.270 nan 0.000 0.511 147 S N 0.000 115.678 115.700 -0.037 0.000 2.498 147 S HA 0.000 4.372 4.470 -0.163 0.000 0.327 147 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 147 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517