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 2r8z_1_M DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 0.000 176.881 176.870 0.018 0.000 1.165 8 L CA 0.000 54.847 54.840 0.011 0.000 0.813 8 L CB 0.000 42.062 42.059 0.006 0.000 0.961 9 A N 0.849 123.681 122.820 0.020 0.000 2.309 9 A HA 0.936 5.255 4.320 -0.002 0.000 0.298 9 A C 0.467 178.069 177.584 0.031 0.000 1.165 9 A CA 0.168 52.221 52.037 0.028 0.000 0.821 9 A CB 0.701 19.714 19.000 0.022 0.000 1.102 9 A HN 2.599 nan 8.150 nan 0.000 0.500 10 T N -1.793 112.792 114.554 0.051 0.000 2.940 10 T HA 0.337 4.686 4.350 -0.002 0.000 0.288 10 T C 1.051 175.774 174.700 0.037 0.000 1.045 10 T CA -0.012 62.129 62.100 0.067 0.000 1.018 10 T CB 0.699 69.647 68.868 0.133 0.000 1.151 10 T HN 1.372 nan 8.240 nan 0.000 0.529 11 C N -0.253 119.028 119.300 -0.032 0.000 2.491 11 C HA 0.241 4.700 4.460 -0.002 0.000 0.277 11 C C 1.514 176.317 174.990 -0.312 0.000 1.455 11 C CA -0.298 58.603 59.018 -0.195 0.000 1.758 11 C CB -2.385 25.173 27.740 -0.303 0.000 1.745 11 C HN 0.815 nan 8.230 nan 0.000 0.558 12 Y N 1.868 122.203 120.300 0.057 0.000 2.458 12 Y HA 0.481 5.030 4.550 -0.002 0.000 0.256 12 Y C 1.540 177.485 175.900 0.074 0.000 1.159 12 Y CA 0.682 58.826 58.100 0.072 0.000 1.261 12 Y CB -0.047 38.478 38.460 0.108 0.000 1.119 12 Y HN 0.611 nan 8.280 nan 0.000 0.524 13 G N 0.028 108.930 108.800 0.170 0.000 2.392 13 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.677 13 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.677 13 G C -3.207 171.770 174.900 0.129 0.000 1.334 13 G CA -1.627 43.550 45.100 0.128 0.000 0.961 13 G HN -0.209 nan 8.290 nan 0.000 0.616 14 P HA 0.412 nan 4.420 nan 0.000 0.268 14 P C 0.430 177.796 177.300 0.110 0.000 1.204 14 P CA -0.035 63.114 63.100 0.082 0.000 0.768 14 P CB 1.166 32.903 31.700 0.061 0.000 0.842 15 V N 0.265 120.228 119.914 0.081 0.000 3.019 15 V HA 0.735 4.854 4.120 -0.002 0.000 0.317 15 V C 0.108 176.231 176.094 0.048 0.000 1.094 15 V CA -0.991 61.355 62.300 0.077 0.000 1.000 15 V CB 1.634 33.437 31.823 -0.033 0.000 1.060 15 V HN 0.585 nan 8.190 nan 0.000 0.443 16 S N 1.981 117.714 115.700 0.056 0.000 2.593 16 S HA 0.537 5.006 4.470 -0.002 0.000 0.269 16 S C 1.313 175.925 174.600 0.019 0.000 1.334 16 S CA 0.046 58.270 58.200 0.041 0.000 1.015 16 S CB 1.165 64.397 63.200 0.053 0.000 0.912 16 S HN 1.937 nan 8.310 nan 0.000 0.541 17 A N 0.788 123.619 122.820 0.018 0.000 2.019 17 A HA -0.070 4.249 4.320 -0.002 0.000 0.219 17 A C 1.775 179.365 177.584 0.010 0.000 1.164 17 A CA 1.744 53.787 52.037 0.011 0.000 0.644 17 A CB -1.027 17.980 19.000 0.012 0.000 0.805 17 A HN 0.950 nan 8.150 nan 0.000 0.449 18 D N -0.503 119.907 120.400 0.017 0.000 2.103 18 D HA -0.095 4.544 4.640 -0.002 0.000 0.199 18 D C 1.851 178.161 176.300 0.015 0.000 0.978 18 D CA 1.437 55.449 54.000 0.020 0.000 0.829 18 D CB -0.107 40.712 40.800 0.031 0.000 0.981 18 D HN 0.119 nan 8.370 nan 0.000 0.464 19 V N 0.464 120.386 119.914 0.014 0.000 2.343 19 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 19 V C 2.471 178.534 176.094 -0.052 0.000 1.051 19 V CA 1.718 64.011 62.300 -0.012 0.000 1.036 19 V CB -0.480 31.330 31.823 -0.021 0.000 0.654 19 V HN 0.256 nan 8.190 nan 0.000 0.451 20 M N 0.476 120.047 119.600 -0.048 0.000 2.117 20 M HA -0.057 4.422 4.480 -0.002 0.000 0.262 20 M C 2.046 178.331 176.300 -0.026 0.000 1.065 20 M CA 2.111 57.383 55.300 -0.048 0.000 1.114 20 M CB -0.653 31.928 32.600 -0.032 0.000 1.361 20 M HN 0.268 nan 8.290 nan 0.000 0.408 21 A N -0.395 122.418 122.820 -0.012 0.000 1.930 21 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 21 A C 2.152 179.735 177.584 -0.002 0.000 1.175 21 A CA 1.843 53.878 52.037 -0.004 0.000 0.627 21 A CB -0.602 18.400 19.000 0.003 0.000 0.815 21 A HN 0.562 nan 8.150 nan 0.000 0.443 22 K N -0.271 120.129 120.400 0.000 0.000 2.057 22 K HA -0.040 4.279 4.320 -0.002 0.000 0.207 22 K C 2.227 178.827 176.600 -0.000 0.000 1.049 22 K CA 1.125 57.416 56.287 0.007 0.000 0.931 22 K CB -0.303 32.207 32.500 0.018 0.000 0.714 22 K HN 0.430 nan 8.250 nan 0.000 0.440 23 A N 1.416 124.225 122.820 -0.018 0.000 2.015 23 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 23 A C 2.013 179.588 177.584 -0.016 0.000 1.163 23 A CA 1.228 53.249 52.037 -0.026 0.000 0.646 23 A CB -0.271 18.693 19.000 -0.061 0.000 0.806 23 A HN 0.243 nan 8.150 nan 0.000 0.448 24 E N 0.370 120.563 120.200 -0.012 0.000 2.268 24 E HA -0.113 4.236 4.350 -0.002 0.000 0.195 24 E C 1.076 177.675 176.600 -0.003 0.000 0.995 24 E CA 0.848 57.243 56.400 -0.007 0.000 0.836 24 E CB -0.259 29.438 29.700 -0.006 0.000 0.763 24 E HN 0.782 nan 8.360 nan 0.000 0.491 25 N N -0.130 118.571 118.700 0.000 0.000 2.280 25 N HA 0.043 4.782 4.740 -0.002 0.000 0.192 25 N C -0.179 175.334 175.510 0.005 0.000 1.109 25 N CA -0.379 52.673 53.050 0.003 0.000 0.855 25 N CB 0.606 39.097 38.487 0.007 0.000 0.974 25 N HN 0.019 nan 8.380 nan 0.000 0.482 26 I N 1.757 122.330 120.570 0.005 0.000 2.436 26 I HA 0.032 4.201 4.170 -0.002 0.000 0.289 26 I C 1.266 177.384 176.117 0.002 0.000 1.083 26 I CA 0.559 61.865 61.300 0.009 0.000 1.372 26 I CB 0.839 38.846 38.000 0.011 0.000 1.408 26 I HN 0.095 nan 8.210 nan 0.000 0.516 27 R N 4.301 124.802 120.500 0.002 0.000 2.279 27 R HA 0.258 4.597 4.340 -0.002 0.000 0.195 27 R C -0.222 176.070 176.300 -0.014 0.000 0.905 27 R CA -0.058 56.037 56.100 -0.008 0.000 1.044 27 R CB 0.498 30.790 30.300 -0.013 0.000 1.056 27 R HN 0.387 nan 8.270 nan 0.000 0.535 28 L N 1.239 122.459 121.223 -0.005 0.000 2.381 28 L HA 0.466 4.805 4.340 -0.002 0.000 0.274 28 L C -1.508 175.371 176.870 0.016 0.000 0.988 28 L CA -1.009 53.826 54.840 -0.008 0.000 0.824 28 L CB 1.850 43.900 42.059 -0.015 0.000 1.263 28 L HN -0.142 nan 8.230 nan 0.000 0.410 29 L N 6.575 127.799 121.223 0.002 0.000 2.295 29 L HA 0.611 4.950 4.340 -0.002 0.000 0.281 29 L C -1.033 175.822 176.870 -0.025 0.000 1.018 29 L CA -0.014 54.824 54.840 -0.003 0.000 0.841 29 L CB 0.791 42.843 42.059 -0.010 0.000 1.218 29 L HN 0.556 nan 8.230 nan 0.000 0.424 30 I N 5.944 126.486 120.570 -0.046 0.000 2.353 30 I HA 0.345 4.514 4.170 -0.002 0.000 0.293 30 I C -0.554 175.308 176.117 -0.425 0.000 0.992 30 I CA -0.427 60.792 61.300 -0.135 0.000 1.268 30 I CB 1.102 39.107 38.000 0.009 0.000 1.387 30 I HN 0.457 nan 8.210 nan 0.000 0.478 31 L N 4.985 126.019 121.223 -0.316 0.000 2.346 31 L HA 0.455 4.794 4.340 -0.002 0.000 0.276 31 L C -0.311 176.407 176.870 -0.253 0.000 1.006 31 L CA -0.834 53.820 54.840 -0.309 0.000 0.817 31 L CB 1.837 43.831 42.059 -0.108 0.000 1.272 31 L HN 0.495 nan 8.230 nan 0.000 0.421 32 D N 0.927 121.190 120.400 -0.228 0.000 2.357 32 D HA 0.219 4.858 4.640 -0.002 0.000 0.242 32 D C 0.411 176.734 176.300 0.040 0.000 1.153 32 D CA -0.206 53.794 54.000 -0.001 0.000 0.918 32 D CB 1.937 42.795 40.800 0.097 0.000 1.181 32 D HN 0.165 nan 8.370 nan 0.000 0.435 33 V N 1.225 121.188 119.914 0.082 0.000 2.423 33 V HA 0.015 4.134 4.120 -0.002 0.000 0.233 33 V C 0.322 176.460 176.094 0.073 0.000 1.067 33 V CA 0.553 62.918 62.300 0.107 0.000 1.073 33 V CB -0.354 31.555 31.823 0.144 0.000 0.715 33 V HN 0.568 nan 8.190 nan 0.000 0.485 34 D N 0.887 121.319 120.400 0.054 0.000 2.401 34 D HA 0.341 4.980 4.640 -0.002 0.000 0.254 34 D C 1.116 177.431 176.300 0.025 0.000 1.192 34 D CA 1.391 55.402 54.000 0.019 0.000 0.885 34 D CB 0.943 41.752 40.800 0.015 0.000 1.147 34 D HN 0.617 nan 8.370 nan 0.000 0.478 35 G N 1.252 110.057 108.800 0.009 0.000 2.199 35 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.254 35 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.254 35 G C 0.835 175.752 174.900 0.027 0.000 0.982 35 G CA 0.324 45.434 45.100 0.017 0.000 0.632 35 G HN 0.476 nan 8.290 nan 0.000 0.529 36 V N -0.206 119.730 119.914 0.035 0.000 3.001 36 V HA 0.342 4.461 4.120 -0.002 0.000 0.228 36 V C 2.364 178.488 176.094 0.050 0.000 1.204 36 V CA 1.287 63.610 62.300 0.039 0.000 1.247 36 V CB -0.066 31.779 31.823 0.037 0.000 1.093 36 V HN 0.204 nan 8.190 nan 0.000 0.504 37 L N 0.961 122.230 121.223 0.076 0.000 2.418 37 L HA 0.164 4.503 4.340 -0.002 0.000 0.218 37 L C 1.133 178.055 176.870 0.087 0.000 1.125 37 L CA 0.732 55.653 54.840 0.135 0.000 0.835 37 L CB 0.064 42.273 42.059 0.249 0.000 0.953 37 L HN 0.492 nan 8.230 nan 0.000 0.454 38 S N -2.099 113.601 115.700 -0.001 0.000 2.715 38 S HA 0.215 4.684 4.470 -0.002 0.000 0.307 38 S C 0.266 174.849 174.600 -0.028 0.000 1.119 38 S CA -0.471 57.684 58.200 -0.074 0.000 0.937 38 S CB 1.562 64.658 63.200 -0.174 0.000 1.150 38 S HN 0.198 nan 8.310 nan 0.000 0.521 39 D N -0.978 119.405 120.400 -0.028 0.000 2.328 39 D HA 0.220 4.859 4.640 -0.002 0.000 0.226 39 D C 1.317 177.600 176.300 -0.028 0.000 1.066 39 D CA 0.647 54.638 54.000 -0.015 0.000 0.861 39 D CB -0.516 40.283 40.800 -0.002 0.000 0.912 39 D HN 1.337 nan 8.370 nan 0.000 0.521 40 G N -0.044 108.732 108.800 -0.041 0.000 2.176 40 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.232 40 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.232 40 G C 0.006 174.857 174.900 -0.081 0.000 0.986 40 G CA 0.061 45.135 45.100 -0.045 0.000 0.643 40 G HN 0.373 nan 8.290 nan 0.000 0.522 41 L N 1.428 122.580 121.223 -0.119 0.000 2.334 41 L HA 0.607 4.946 4.340 -0.002 0.000 0.277 41 L C 0.184 176.908 176.870 -0.244 0.000 1.075 41 L CA -0.984 53.714 54.840 -0.236 0.000 0.804 41 L CB 1.167 43.004 42.059 -0.371 0.000 1.174 41 L HN -0.044 nan 8.230 nan 0.000 0.438 42 I N 2.955 123.354 120.570 -0.284 0.000 2.382 42 I HA 0.254 4.423 4.170 -0.002 0.000 0.286 42 I C -0.595 175.377 176.117 -0.241 0.000 1.002 42 I CA -0.596 60.603 61.300 -0.167 0.000 1.135 42 I CB 1.132 39.083 38.000 -0.083 0.000 1.288 42 I HN 0.364 nan 8.210 nan 0.000 0.448 43 Y N 6.443 126.726 120.300 -0.028 0.000 2.341 43 Y HA 0.524 5.074 4.550 -0.002 0.000 0.340 43 Y C 0.423 176.318 175.900 -0.009 0.000 0.997 43 Y CA -0.259 57.830 58.100 -0.018 0.000 1.149 43 Y CB 1.239 39.687 38.460 -0.020 0.000 1.171 43 Y HN 0.406 nan 8.280 nan 0.000 0.494 44 M N 2.673 122.338 119.600 0.108 0.000 2.465 44 M HA 0.613 5.092 4.480 -0.002 0.000 0.316 44 M C 0.237 176.576 176.300 0.065 0.000 1.121 44 M CA -0.572 54.769 55.300 0.067 0.000 0.934 44 M CB 2.277 34.895 32.600 0.030 0.000 1.692 44 M HN 0.814 nan 8.290 nan 0.000 0.444 45 G N 0.537 109.368 108.800 0.052 0.000 2.568 45 G HA2 0.325 4.285 3.960 -0.002 0.000 0.313 45 G HA3 0.325 4.285 3.960 -0.002 0.000 0.313 45 G C 0.141 175.058 174.900 0.029 0.000 1.227 45 G CA -0.562 44.563 45.100 0.041 0.000 0.979 45 G HN 0.707 nan 8.290 nan 0.000 0.486 46 N N 0.108 118.823 118.700 0.024 0.000 2.309 46 N HA -0.082 4.657 4.740 -0.002 0.000 0.182 46 N C 1.088 176.607 175.510 0.017 0.000 1.018 46 N CA 0.667 53.728 53.050 0.018 0.000 0.876 46 N CB 0.158 38.655 38.487 0.016 0.000 0.972 46 N HN 0.426 nan 8.380 nan 0.000 0.434 47 N N -0.136 118.575 118.700 0.018 0.000 2.279 47 N HA 0.142 4.881 4.740 -0.002 0.000 0.226 47 N C 0.686 176.206 175.510 0.018 0.000 1.126 47 N CA 0.366 53.425 53.050 0.016 0.000 0.846 47 N CB 0.836 39.332 38.487 0.014 0.000 1.050 47 N HN 0.212 nan 8.380 nan 0.000 0.502 48 G N 1.141 109.953 108.800 0.021 0.000 2.143 48 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.249 48 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.249 48 G C -0.250 174.667 174.900 0.028 0.000 0.981 48 G CA -0.072 45.041 45.100 0.023 0.000 0.665 48 G HN 0.402 nan 8.290 nan 0.000 0.528 49 E N 0.490 120.708 120.200 0.030 0.000 2.413 49 E HA 0.498 4.847 4.350 -0.002 0.000 0.263 49 E C 0.344 176.973 176.600 0.048 0.000 1.015 49 E CA 0.297 56.718 56.400 0.035 0.000 0.916 49 E CB 0.928 30.647 29.700 0.032 0.000 0.947 49 E HN 0.514 nan 8.360 nan 0.000 0.440 50 E N 2.641 122.873 120.200 0.054 0.000 2.248 50 E HA 0.448 4.797 4.350 -0.002 0.000 0.267 50 E C -1.356 175.292 176.600 0.081 0.000 0.877 50 E CA -0.585 55.858 56.400 0.072 0.000 0.759 50 E CB 0.915 30.653 29.700 0.063 0.000 1.182 50 E HN 0.391 nan 8.360 nan 0.000 0.418 51 L N 2.969 124.263 121.223 0.118 0.000 2.333 51 L HA 0.646 4.985 4.340 -0.002 0.000 0.263 51 L C -0.524 176.436 176.870 0.150 0.000 1.014 51 L CA -0.911 53.987 54.840 0.095 0.000 0.820 51 L CB 2.210 44.261 42.059 -0.014 0.000 1.352 51 L HN 0.418 nan 8.230 nan 0.000 0.421 52 K N 1.021 121.448 120.400 0.045 0.000 2.535 52 K HA 0.708 5.027 4.320 -0.002 0.000 0.251 52 K C -1.483 174.934 176.600 -0.304 0.000 0.942 52 K CA -0.562 55.667 56.287 -0.097 0.000 0.798 52 K CB 2.293 34.647 32.500 -0.244 0.000 1.267 52 K HN 0.687 nan 8.250 nan 0.000 0.434 53 A N 4.075 126.742 122.820 -0.255 0.000 2.289 53 A HA 0.630 4.949 4.320 -0.002 0.000 0.298 53 A C -1.064 176.285 177.584 -0.392 0.000 1.208 53 A CA -0.304 51.606 52.037 -0.211 0.000 0.845 53 A CB -0.087 18.890 19.000 -0.037 0.000 1.125 53 A HN 0.538 nan 8.150 nan 0.000 0.517 54 F N 0.789 120.765 119.950 0.044 0.000 2.523 54 F HA 0.427 4.953 4.527 -0.001 0.000 0.329 54 F C 0.541 176.363 175.800 0.038 0.000 1.061 54 F CA -0.645 57.380 58.000 0.041 0.000 0.967 54 F CB 1.914 40.935 39.000 0.034 0.000 1.218 54 F HN 0.645 nan 8.300 nan 0.000 0.480 55 N N 0.350 119.194 118.700 0.240 0.000 2.437 55 N HA 0.282 5.021 4.740 -0.002 0.000 0.259 55 N C 0.585 176.178 175.510 0.140 0.000 0.983 55 N CA -0.446 52.693 53.050 0.148 0.000 0.937 55 N CB 1.677 40.233 38.487 0.114 0.000 1.122 55 N HN 0.568 nan 8.380 nan 0.000 0.499 56 V N 3.902 123.883 119.914 0.112 0.000 2.626 56 V HA -0.091 4.029 4.120 -0.002 0.000 0.252 56 V C 1.821 177.982 176.094 0.111 0.000 1.067 56 V CA 1.405 63.765 62.300 0.099 0.000 1.081 56 V CB -0.411 31.457 31.823 0.075 0.000 0.686 56 V HN 0.651 nan 8.190 nan 0.000 0.468 57 R N 0.006 120.566 120.500 0.100 0.000 2.115 57 R HA -0.102 4.237 4.340 -0.002 0.000 0.230 57 R C 2.064 178.460 176.300 0.159 0.000 1.111 57 R CA 1.622 57.791 56.100 0.115 0.000 0.976 57 R CB -0.563 29.786 30.300 0.081 0.000 0.870 57 R HN 0.567 nan 8.270 nan 0.000 0.445 58 D N 0.034 120.512 120.400 0.131 0.000 2.104 58 D HA -0.112 4.527 4.640 -0.002 0.000 0.194 58 D C 1.905 178.271 176.300 0.110 0.000 0.994 58 D CA 1.575 55.646 54.000 0.118 0.000 0.830 58 D CB -0.530 40.338 40.800 0.113 0.000 0.959 58 D HN 0.341 nan 8.370 nan 0.000 0.452 59 G N -0.320 108.544 108.800 0.107 0.000 2.440 59 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.218 59 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.218 59 G C 1.632 176.586 174.900 0.091 0.000 1.154 59 G CA 0.826 45.971 45.100 0.074 0.000 0.767 59 G HN 0.335 nan 8.290 nan 0.000 0.552 60 Y N 1.863 122.178 120.300 0.024 0.000 2.224 60 Y HA -0.028 4.521 4.550 -0.001 0.000 0.289 60 Y C 2.734 178.649 175.900 0.026 0.000 1.146 60 Y CA 1.627 59.741 58.100 0.023 0.000 1.182 60 Y CB -0.338 38.140 38.460 0.029 0.000 0.983 60 Y HN 0.131 nan 8.280 nan 0.000 0.524 61 G N 0.194 109.075 108.800 0.134 0.000 2.402 61 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.216 61 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.216 61 G C 1.670 176.557 174.900 -0.022 0.000 1.162 61 G CA 1.152 46.288 45.100 0.059 0.000 0.777 61 G HN 0.485 nan 8.290 nan 0.000 0.539 62 I N 0.126 120.690 120.570 -0.009 0.000 2.286 62 I HA -0.124 4.046 4.170 -0.002 0.000 0.248 62 I C 2.939 179.019 176.117 -0.062 0.000 1.115 62 I CA 0.631 61.916 61.300 -0.025 0.000 1.392 62 I CB -0.087 37.906 38.000 -0.011 0.000 1.065 62 I HN -0.017 nan 8.210 nan 0.000 0.418 63 R N 0.220 120.660 120.500 -0.099 0.000 2.081 63 R HA -0.128 4.211 4.340 -0.002 0.000 0.235 63 R C 2.338 178.536 176.300 -0.171 0.000 1.131 63 R CA 1.335 57.354 56.100 -0.136 0.000 0.960 63 R CB -1.419 28.780 30.300 -0.168 0.000 0.856 63 R HN 0.404 nan 8.270 nan 0.000 0.436 64 C N 0.059 119.215 119.300 -0.240 0.000 2.440 64 C HA 0.007 4.466 4.460 -0.002 0.000 0.278 64 C C 2.835 177.766 174.990 -0.099 0.000 1.295 64 C CA 0.611 59.508 59.018 -0.202 0.000 1.738 64 C CB -1.037 26.567 27.740 -0.227 0.000 1.987 64 C HN 0.540 nan 8.230 nan 0.000 0.492 65 A N 0.337 123.114 122.820 -0.071 0.000 1.873 65 A HA -0.071 4.248 4.320 -0.002 0.000 0.215 65 A C 2.058 179.620 177.584 -0.037 0.000 1.186 65 A CA 1.339 53.352 52.037 -0.039 0.000 0.616 65 A CB -0.629 18.356 19.000 -0.025 0.000 0.823 65 A HN 0.583 nan 8.150 nan 0.000 0.442 66 L N -0.934 120.265 121.223 -0.041 0.000 2.275 66 L HA -0.095 4.244 4.340 -0.002 0.000 0.215 66 L C 2.440 179.292 176.870 -0.031 0.000 1.119 66 L CA 1.551 56.373 54.840 -0.029 0.000 0.790 66 L CB -0.277 41.766 42.059 -0.027 0.000 0.919 66 L HN 0.435 nan 8.230 nan 0.000 0.443 67 T N -2.276 112.251 114.554 -0.045 0.000 3.144 67 T HA 0.088 4.437 4.350 -0.002 0.000 0.249 67 T C 0.930 175.610 174.700 -0.033 0.000 1.089 67 T CA 0.214 62.290 62.100 -0.041 0.000 0.989 67 T CB 0.022 68.858 68.868 -0.055 0.000 0.992 67 T HN 0.135 nan 8.240 nan 0.000 0.540 68 S N 1.550 117.232 115.700 -0.030 0.000 2.751 68 S HA 0.223 4.692 4.470 -0.002 0.000 0.247 68 S C -0.125 174.465 174.600 -0.016 0.000 1.103 68 S CA -0.488 57.699 58.200 -0.022 0.000 1.090 68 S CB 0.254 63.440 63.200 -0.024 0.000 0.928 68 S HN 0.464 nan 8.310 nan 0.000 0.502 69 D N 1.497 121.888 120.400 -0.015 0.000 2.870 69 D HA -0.176 4.463 4.640 -0.002 0.000 0.228 69 D C -0.641 175.651 176.300 -0.013 0.000 1.147 69 D CA 0.710 54.702 54.000 -0.012 0.000 0.757 69 D CB -1.310 39.484 40.800 -0.010 0.000 1.091 69 D HN 0.532 nan 8.370 nan 0.000 0.429 70 I N 0.914 121.475 120.570 -0.015 0.000 2.411 70 I HA 0.199 4.368 4.170 -0.002 0.000 0.284 70 I C 0.463 176.569 176.117 -0.017 0.000 1.012 70 I CA -0.970 60.321 61.300 -0.016 0.000 1.119 70 I CB 1.640 39.632 38.000 -0.013 0.000 1.261 70 I HN -0.163 nan 8.210 nan 0.000 0.448 71 E N 5.524 125.709 120.200 -0.026 0.000 2.360 71 E HA 0.303 4.652 4.350 -0.002 0.000 0.269 71 E C -1.151 175.433 176.600 -0.027 0.000 1.022 71 E CA -0.088 56.291 56.400 -0.034 0.000 0.887 71 E CB 1.120 30.765 29.700 -0.091 0.000 0.990 71 E HN 0.302 nan 8.360 nan 0.000 0.426 72 V N 3.665 123.577 119.914 -0.003 0.000 2.409 72 V HA 0.760 4.879 4.120 -0.002 0.000 0.291 72 V C -0.071 176.045 176.094 0.037 0.000 1.020 72 V CA -0.455 61.849 62.300 0.005 0.000 0.848 72 V CB 1.040 32.865 31.823 0.003 0.000 0.990 72 V HN 0.809 nan 8.190 nan 0.000 0.430 73 A N 5.771 128.613 122.820 0.037 0.000 2.384 73 A HA 0.971 5.290 4.320 -0.002 0.000 0.312 73 A C -0.990 176.647 177.584 0.088 0.000 1.113 73 A CA -0.678 51.422 52.037 0.105 0.000 0.779 73 A CB 1.471 20.550 19.000 0.133 0.000 1.307 73 A HN 0.730 nan 8.150 nan 0.000 0.436 74 I N 1.152 121.812 120.570 0.150 0.000 2.499 74 I HA 0.400 4.569 4.170 -0.002 0.000 0.288 74 I C -1.220 175.038 176.117 0.235 0.000 1.048 74 I CA -0.203 61.172 61.300 0.125 0.000 1.062 74 I CB 1.914 39.968 38.000 0.089 0.000 1.238 74 I HN 0.475 nan 8.210 nan 0.000 0.426 75 I N 4.967 125.653 120.570 0.194 0.000 2.439 75 I HA 0.345 4.514 4.170 -0.002 0.000 0.283 75 I C -0.266 175.962 176.117 0.185 0.000 1.023 75 I CA -0.284 61.158 61.300 0.236 0.000 1.100 75 I CB 2.006 40.142 38.000 0.226 0.000 1.238 75 I HN 0.451 nan 8.210 nan 0.000 0.445 76 T N 2.971 117.625 114.554 0.168 0.000 2.893 76 T HA 0.492 4.841 4.350 -0.002 0.000 0.291 76 T C 0.996 175.763 174.700 0.112 0.000 1.028 76 T CA -0.227 61.951 62.100 0.131 0.000 0.995 76 T CB 1.814 70.754 68.868 0.120 0.000 1.051 76 T HN 0.716 nan 8.240 nan 0.000 0.470 77 G N 2.894 111.747 108.800 0.089 0.000 2.430 77 G HA2 0.086 4.045 3.960 -0.002 0.000 0.216 77 G HA3 0.086 4.045 3.960 -0.002 0.000 0.216 77 G C 0.789 175.725 174.900 0.061 0.000 1.146 77 G CA 0.192 45.333 45.100 0.068 0.000 0.793 77 G HN 0.630 nan 8.290 nan 0.000 0.537 78 R N -0.396 120.141 120.500 0.062 0.000 2.580 78 R HA 0.576 4.916 4.340 -0.002 0.000 0.267 78 R C -0.480 175.859 176.300 0.065 0.000 1.125 78 R CA -0.375 55.758 56.100 0.055 0.000 1.188 78 R CB 0.703 31.033 30.300 0.049 0.000 1.155 78 R HN 0.031 nan 8.270 nan 0.000 0.586 79 K N 0.267 120.702 120.400 0.058 0.000 2.565 79 K HA 0.553 4.872 4.320 -0.002 0.000 0.249 79 K C -2.061 174.572 176.600 0.056 0.000 0.958 79 K CA -0.399 55.923 56.287 0.059 0.000 0.806 79 K CB 1.896 34.426 32.500 0.051 0.000 1.194 79 K HN 0.704 nan 8.250 nan 0.000 0.434 80 A N 3.311 126.170 122.820 0.064 0.000 2.547 80 A HA 0.304 4.623 4.320 -0.002 0.000 0.297 80 A C -0.170 177.451 177.584 0.063 0.000 1.056 80 A CA -0.707 51.369 52.037 0.065 0.000 0.688 80 A CB 1.757 20.806 19.000 0.082 0.000 1.282 80 A HN 0.779 nan 8.150 nan 0.000 0.400 81 K N 1.113 121.544 120.400 0.052 0.000 2.147 81 K HA -0.134 4.185 4.320 -0.002 0.000 0.205 81 K C 1.687 178.317 176.600 0.050 0.000 1.049 81 K CA 2.452 58.763 56.287 0.040 0.000 0.936 81 K CB -0.670 31.849 32.500 0.031 0.000 0.722 81 K HN 0.854 nan 8.250 nan 0.000 0.446 82 L N -1.860 119.412 121.223 0.082 0.000 2.127 82 L HA -0.071 4.268 4.340 -0.002 0.000 0.211 82 L C 1.830 178.774 176.870 0.123 0.000 1.089 82 L CA 1.375 56.285 54.840 0.117 0.000 0.757 82 L CB -1.043 41.122 42.059 0.177 0.000 0.899 82 L HN -0.125 nan 8.230 nan 0.000 0.434 83 V N 0.388 120.387 119.914 0.142 0.000 2.427 83 V HA -0.199 3.920 4.120 -0.002 0.000 0.248 83 V C 2.660 178.758 176.094 0.006 0.000 1.051 83 V CA 1.973 64.344 62.300 0.118 0.000 1.048 83 V CB -0.747 31.166 31.823 0.152 0.000 0.666 83 V HN 0.539 nan 8.190 nan 0.000 0.456 84 E N 0.036 120.241 120.200 0.008 0.000 2.077 84 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 84 E C 1.931 178.504 176.600 -0.046 0.000 0.989 84 E CA 1.458 57.845 56.400 -0.022 0.000 0.800 84 E CB -0.203 29.489 29.700 -0.014 0.000 0.746 84 E HN 0.590 nan 8.360 nan 0.000 0.452 85 D N 0.336 120.713 120.400 -0.038 0.000 2.117 85 D HA -0.136 4.503 4.640 -0.002 0.000 0.198 85 D C 1.989 178.223 176.300 -0.110 0.000 0.982 85 D CA 0.859 54.828 54.000 -0.052 0.000 0.828 85 D CB -0.125 40.661 40.800 -0.022 0.000 0.967 85 D HN -0.055 nan 8.370 nan 0.000 0.464 86 R N 0.667 121.053 120.500 -0.191 0.000 2.075 86 R HA -0.035 4.304 4.340 -0.002 0.000 0.232 86 R C 2.165 178.312 176.300 -0.255 0.000 1.126 86 R CA 1.136 57.016 56.100 -0.368 0.000 0.963 86 R CB -1.021 28.747 30.300 -0.887 0.000 0.858 86 R HN 0.152 nan 8.270 nan 0.000 0.435 87 C N -0.171 119.025 119.300 -0.174 0.000 2.429 87 C HA 0.072 4.532 4.460 -0.002 0.000 0.277 87 C C 2.736 177.673 174.990 -0.089 0.000 1.262 87 C CA 0.696 59.648 59.018 -0.111 0.000 1.733 87 C CB -1.199 26.497 27.740 -0.074 0.000 2.010 87 C HN 0.665 nan 8.230 nan 0.000 0.483 88 A N 1.262 124.032 122.820 -0.084 0.000 1.865 88 A HA -0.245 4.075 4.320 -0.002 0.000 0.217 88 A C 2.293 179.838 177.584 -0.064 0.000 1.191 88 A CA 2.894 54.891 52.037 -0.066 0.000 0.623 88 A CB -1.346 17.619 19.000 -0.057 0.000 0.826 88 A HN 0.684 nan 8.150 nan 0.000 0.444 89 T N -1.795 112.713 114.554 -0.077 0.000 2.881 89 T HA -0.001 4.348 4.350 -0.002 0.000 0.270 89 T C 1.558 176.221 174.700 -0.062 0.000 1.068 89 T CA 1.493 63.553 62.100 -0.066 0.000 1.131 89 T CB -0.380 68.443 68.868 -0.075 0.000 0.871 89 T HN 0.308 nan 8.240 nan 0.000 0.479 90 L N 0.219 121.396 121.223 -0.076 0.000 2.529 90 L HA 0.403 4.742 4.340 -0.002 0.000 0.223 90 L C 2.050 178.892 176.870 -0.048 0.000 1.113 90 L CA 0.386 55.188 54.840 -0.062 0.000 0.861 90 L CB -0.345 41.669 42.059 -0.075 0.000 1.012 90 L HN 0.574 nan 8.230 nan 0.000 0.461 91 G N 1.215 109.987 108.800 -0.047 0.000 2.136 91 G HA2 -0.273 3.687 3.960 -0.002 0.000 0.242 91 G HA3 -0.273 3.687 3.960 -0.002 0.000 0.242 91 G C 0.184 175.068 174.900 -0.026 0.000 0.989 91 G CA -0.276 44.803 45.100 -0.036 0.000 0.682 91 G HN 0.275 nan 8.290 nan 0.000 0.522 92 I N 1.878 122.430 120.570 -0.029 0.000 2.452 92 I HA 0.264 4.433 4.170 -0.002 0.000 0.287 92 I C 1.820 177.919 176.117 -0.030 0.000 1.079 92 I CA 0.682 61.978 61.300 -0.006 0.000 1.387 92 I CB 1.144 39.139 38.000 -0.008 0.000 1.404 92 I HN 0.278 nan 8.210 nan 0.000 0.522 93 T N 0.349 114.885 114.554 -0.030 0.000 2.990 93 T HA 0.096 4.445 4.350 -0.002 0.000 0.250 93 T C 0.549 175.076 174.700 -0.288 0.000 1.041 93 T CA 0.130 62.131 62.100 -0.165 0.000 1.010 93 T CB -0.187 68.544 68.868 -0.228 0.000 1.003 93 T HN 0.486 nan 8.240 nan 0.000 0.499 94 H N 1.288 120.316 119.070 -0.070 0.000 2.818 94 H HA 0.641 5.196 4.556 -0.002 0.000 0.269 94 H C -0.934 174.327 175.328 -0.111 0.000 1.277 94 H CA -0.730 55.260 56.048 -0.096 0.000 1.290 94 H CB 0.476 30.247 29.762 0.015 0.000 1.479 94 H HN 0.160 nan 8.280 nan 0.000 0.507 95 L N 3.609 124.711 121.223 -0.202 0.000 2.381 95 L HA 0.435 4.774 4.340 -0.002 0.000 0.274 95 L C -1.804 174.888 176.870 -0.298 0.000 0.988 95 L CA -0.779 53.983 54.840 -0.129 0.000 0.824 95 L CB 0.655 42.668 42.059 -0.076 0.000 1.263 95 L HN 0.354 nan 8.230 nan 0.000 0.410 96 Y N 3.564 123.905 120.300 0.068 0.000 2.331 96 Y HA 0.609 5.158 4.550 -0.002 0.000 0.334 96 Y C -0.108 175.830 175.900 0.064 0.000 0.960 96 Y CA -0.568 57.572 58.100 0.066 0.000 1.130 96 Y CB 1.736 40.246 38.460 0.083 0.000 1.164 96 Y HN 0.515 nan 8.280 nan 0.000 0.458 97 Q N 0.867 120.771 119.800 0.173 0.000 2.297 97 Q HA 0.533 4.872 4.340 -0.002 0.000 0.268 97 Q C 0.478 176.547 176.000 0.113 0.000 1.045 97 Q CA -0.545 55.333 55.803 0.125 0.000 0.861 97 Q CB 2.246 31.034 28.738 0.083 0.000 1.344 97 Q HN 1.006 nan 8.270 nan 0.000 0.452 98 G N 1.501 110.356 108.800 0.092 0.000 2.221 98 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.265 98 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.265 98 G C -0.130 174.814 174.900 0.073 0.000 1.041 98 G CA 0.373 45.517 45.100 0.073 0.000 0.807 98 G HN 0.425 nan 8.290 nan 0.000 0.502 99 Q N 0.315 120.166 119.800 0.084 0.000 2.421 99 Q HA 0.695 5.034 4.340 -0.002 0.000 0.242 99 Q C 1.379 177.407 176.000 0.048 0.000 1.024 99 Q CA 0.365 56.210 55.803 0.070 0.000 0.891 99 Q CB 0.826 29.613 28.738 0.083 0.000 1.222 99 Q HN 0.199 nan 8.270 nan 0.000 0.483 100 S N 2.666 118.385 115.700 0.033 0.000 2.348 100 S HA -0.052 4.417 4.470 -0.002 0.000 0.219 100 S C 0.535 175.139 174.600 0.006 0.000 1.033 100 S CA 0.565 58.777 58.200 0.020 0.000 0.974 100 S CB -0.074 63.135 63.200 0.015 0.000 0.868 100 S HN 0.735 nan 8.310 nan 0.000 0.459 101 N N 1.455 120.156 118.700 0.002 0.000 2.521 101 N HA 0.135 4.874 4.740 -0.002 0.000 0.236 101 N C 0.417 175.917 175.510 -0.018 0.000 1.067 101 N CA -0.165 52.877 53.050 -0.014 0.000 0.939 101 N CB 0.235 38.715 38.487 -0.012 0.000 1.201 101 N HN 0.174 nan 8.380 nan 0.000 0.511 102 K N 2.511 122.891 120.400 -0.033 0.000 2.439 102 K HA -0.021 4.298 4.320 -0.002 0.000 0.197 102 K C 1.415 177.995 176.600 -0.032 0.000 1.041 102 K CA 0.519 56.787 56.287 -0.031 0.000 0.970 102 K CB 0.228 32.708 32.500 -0.034 0.000 0.773 102 K HN 0.610 nan 8.250 nan 0.000 0.479 103 L N 0.703 121.902 121.223 -0.041 0.000 2.201 103 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 103 L C 2.091 178.997 176.870 0.060 0.000 1.105 103 L CA 0.985 55.840 54.840 0.026 0.000 0.775 103 L CB -0.358 41.692 42.059 -0.015 0.000 0.913 103 L HN 0.164 nan 8.230 nan 0.000 0.440 104 I N -0.156 120.414 120.570 -0.001 0.000 2.142 104 I HA -0.272 3.897 4.170 -0.002 0.000 0.240 104 I C 2.778 178.844 176.117 -0.085 0.000 1.078 104 I CA 1.344 62.630 61.300 -0.024 0.000 1.343 104 I CB -0.529 37.461 38.000 -0.016 0.000 1.046 104 I HN 0.166 nan 8.210 nan 0.000 0.405 105 A N 0.302 123.018 122.820 -0.173 0.000 1.969 105 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 105 A C 2.284 179.612 177.584 -0.427 0.000 1.169 105 A CA 1.208 52.923 52.037 -0.536 0.000 0.635 105 A CB -0.989 17.541 19.000 -0.783 0.000 0.810 105 A HN 0.496 nan 8.150 nan 0.000 0.445 106 F N 1.089 120.869 119.950 -0.282 0.000 2.134 106 F HA -0.171 4.356 4.527 -0.001 0.000 0.299 106 F C 2.470 178.199 175.800 -0.119 0.000 1.097 106 F CA 1.839 59.743 58.000 -0.161 0.000 1.264 106 F CB -0.010 38.922 39.000 -0.114 0.000 1.001 106 F HN 0.214 nan 8.300 nan 0.000 0.479 107 S N -0.309 115.283 115.700 -0.180 0.000 2.383 107 S HA -0.226 4.243 4.470 -0.002 0.000 0.227 107 S C 1.513 176.003 174.600 -0.182 0.000 1.026 107 S CA 1.484 59.549 58.200 -0.224 0.000 0.981 107 S CB -0.493 62.654 63.200 -0.088 0.000 0.818 107 S HN 0.550 nan 8.310 nan 0.000 0.472 108 D N 1.147 121.467 120.400 -0.133 0.000 2.144 108 D HA -0.023 4.616 4.640 -0.002 0.000 0.200 108 D C 1.854 178.153 176.300 -0.002 0.000 0.978 108 D CA 0.736 54.712 54.000 -0.039 0.000 0.833 108 D CB -0.142 40.675 40.800 0.030 0.000 0.961 108 D HN 0.238 nan 8.370 nan 0.000 0.470 109 L N -0.104 121.082 121.223 -0.061 0.000 1.994 109 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 109 L C 2.435 179.240 176.870 -0.107 0.000 1.071 109 L CA 0.841 55.680 54.840 -0.001 0.000 0.745 109 L CB -0.275 41.780 42.059 -0.006 0.000 0.892 109 L HN 0.197 nan 8.230 nan 0.000 0.431 110 L N -0.681 120.385 121.223 -0.261 0.000 2.083 110 L HA -0.230 4.109 4.340 -0.002 0.000 0.209 110 L C 2.525 179.305 176.870 -0.149 0.000 1.083 110 L CA 1.124 55.809 54.840 -0.259 0.000 0.752 110 L CB -0.565 41.240 42.059 -0.423 0.000 0.899 110 L HN 0.314 nan 8.230 nan 0.000 0.433 111 E N 0.918 121.044 120.200 -0.122 0.000 2.047 111 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 111 E C 2.119 178.704 176.600 -0.026 0.000 0.987 111 E CA 1.493 57.854 56.400 -0.065 0.000 0.799 111 E CB 0.048 29.718 29.700 -0.050 0.000 0.752 111 E HN 0.245 nan 8.360 nan 0.000 0.449 112 K N -0.275 120.127 120.400 0.004 0.000 2.025 112 K HA -0.017 4.302 4.320 -0.002 0.000 0.207 112 K C 2.075 178.693 176.600 0.029 0.000 1.049 112 K CA 1.340 57.654 56.287 0.044 0.000 0.933 112 K CB -0.117 32.453 32.500 0.116 0.000 0.714 112 K HN 0.217 nan 8.250 nan 0.000 0.438 113 L N 0.198 121.417 121.223 -0.005 0.000 2.558 113 L HA 0.140 4.479 4.340 -0.002 0.000 0.225 113 L C 0.377 177.226 176.870 -0.035 0.000 1.128 113 L CA -0.067 54.756 54.840 -0.029 0.000 0.868 113 L CB -0.080 41.923 42.059 -0.093 0.000 1.006 113 L HN 0.170 nan 8.230 nan 0.000 0.454 114 A N 1.422 124.218 122.820 -0.041 0.000 2.416 114 A HA -0.232 4.087 4.320 -0.002 0.000 0.293 114 A C -0.178 177.378 177.584 -0.047 0.000 1.452 114 A CA 0.742 52.754 52.037 -0.042 0.000 0.738 114 A CB -2.022 16.963 19.000 -0.025 0.000 1.123 114 A HN 0.435 nan 8.150 nan 0.000 0.389 115 I N -0.168 120.362 120.570 -0.067 0.000 2.533 115 I HA 0.705 4.874 4.170 -0.002 0.000 0.290 115 I C 0.399 176.474 176.117 -0.069 0.000 1.056 115 I CA -0.336 60.928 61.300 -0.060 0.000 1.057 115 I CB 1.789 39.753 38.000 -0.060 0.000 1.240 115 I HN 0.968 nan 8.210 nan 0.000 0.423 116 A N 8.974 131.769 122.820 -0.042 0.000 2.425 116 A HA 0.436 4.755 4.320 -0.002 0.000 0.249 116 A C -1.781 175.796 177.584 -0.012 0.000 1.084 116 A CA -1.095 50.923 52.037 -0.032 0.000 0.781 116 A CB -0.217 18.774 19.000 -0.015 0.000 1.019 116 A HN 0.679 nan 8.150 nan 0.000 0.490 117 P HA -0.237 nan 4.420 nan 0.000 0.218 117 P C 1.068 178.422 177.300 0.090 0.000 1.148 117 P CA 1.636 64.793 63.100 0.097 0.000 0.822 117 P CB 0.017 31.805 31.700 0.146 0.000 0.784 118 E N 0.116 120.345 120.200 0.048 0.000 2.204 118 E HA -0.165 4.184 4.350 -0.002 0.000 0.195 118 E C 0.759 177.380 176.600 0.036 0.000 0.990 118 E CA 0.936 57.358 56.400 0.037 0.000 0.821 118 E CB -0.954 28.760 29.700 0.022 0.000 0.750 118 E HN 0.266 nan 8.360 nan 0.000 0.477 119 N N 1.069 119.788 118.700 0.031 0.000 2.295 119 N HA 0.126 4.865 4.740 -0.002 0.000 0.221 119 N C -0.662 174.870 175.510 0.037 0.000 1.129 119 N CA 0.078 53.143 53.050 0.024 0.000 0.836 119 N CB 1.279 39.771 38.487 0.008 0.000 1.040 119 N HN -0.010 nan 8.380 nan 0.000 0.494 120 V N 0.437 120.393 119.914 0.069 0.000 2.680 120 V HA 0.748 4.867 4.120 -0.002 0.000 0.309 120 V C -0.267 175.892 176.094 0.110 0.000 1.052 120 V CA -1.146 61.217 62.300 0.105 0.000 0.908 120 V CB 1.888 33.826 31.823 0.192 0.000 1.001 120 V HN 0.126 nan 8.190 nan 0.000 0.431 121 A N 3.664 126.545 122.820 0.102 0.000 2.355 121 A HA 0.822 5.141 4.320 -0.002 0.000 0.317 121 A C -1.631 176.033 177.584 0.132 0.000 1.094 121 A CA -0.513 51.587 52.037 0.104 0.000 0.764 121 A CB 1.094 20.132 19.000 0.064 0.000 1.230 121 A HN 0.860 nan 8.150 nan 0.000 0.448 122 Y N 1.910 122.225 120.300 0.025 0.000 2.376 122 Y HA 0.553 5.102 4.550 -0.002 0.000 0.340 122 Y C -0.908 175.015 175.900 0.039 0.000 0.965 122 Y CA -0.623 57.486 58.100 0.014 0.000 1.078 122 Y CB 2.054 40.479 38.460 -0.058 0.000 1.193 122 Y HN 0.477 nan 8.280 nan 0.000 0.452 123 V N 5.935 125.804 119.914 -0.074 0.000 2.357 123 V HA 0.757 4.876 4.120 -0.002 0.000 0.284 123 V C 0.170 176.326 176.094 0.103 0.000 1.018 123 V CA -0.262 62.071 62.300 0.056 0.000 0.841 123 V CB 0.832 32.649 31.823 -0.010 0.000 0.991 123 V HN 0.940 nan 8.190 nan 0.000 0.437 124 G N 2.459 111.426 108.800 0.278 0.000 2.714 124 G HA2 0.651 4.610 3.960 -0.002 0.000 0.292 124 G HA3 0.651 4.610 3.960 -0.002 0.000 0.292 124 G C -0.231 174.765 174.900 0.160 0.000 1.308 124 G CA 0.002 45.277 45.100 0.291 0.000 0.964 124 G HN 0.617 nan 8.290 nan 0.000 0.484 125 D N -1.625 118.854 120.400 0.132 0.000 2.510 125 D HA 0.136 4.775 4.640 -0.002 0.000 0.234 125 D C -0.562 175.793 176.300 0.091 0.000 1.178 125 D CA 0.096 54.150 54.000 0.090 0.000 0.816 125 D CB 1.049 41.889 40.800 0.066 0.000 1.143 125 D HN 0.225 nan 8.370 nan 0.000 0.526 126 D N -0.272 120.179 120.400 0.086 0.000 2.636 126 D HA 0.357 4.996 4.640 -0.002 0.000 0.275 126 D C 1.269 177.583 176.300 0.024 0.000 1.130 126 D CA -0.655 53.372 54.000 0.044 0.000 1.031 126 D CB 1.938 42.749 40.800 0.019 0.000 1.451 126 D HN -0.151 nan 8.370 nan 0.000 0.505 127 L N 0.825 122.017 121.223 -0.050 0.000 2.217 127 L HA 0.035 4.375 4.340 -0.002 0.000 0.211 127 L C 2.265 179.153 176.870 0.030 0.000 1.107 127 L CA 0.394 55.218 54.840 -0.027 0.000 0.783 127 L CB -0.180 41.808 42.059 -0.118 0.000 0.919 127 L HN 0.411 nan 8.230 nan 0.000 0.442 128 I N 0.256 120.826 120.570 0.001 0.000 2.567 128 I HA -0.268 3.901 4.170 -0.002 0.000 0.257 128 I C 1.771 177.875 176.117 -0.022 0.000 1.184 128 I CA 1.471 62.769 61.300 -0.003 0.000 1.451 128 I CB -0.273 37.725 38.000 -0.004 0.000 1.089 128 I HN 0.211 nan 8.210 nan 0.000 0.441 129 D N -0.665 119.732 120.400 -0.004 0.000 2.277 129 D HA -0.196 4.443 4.640 -0.002 0.000 0.208 129 D C 1.753 177.931 176.300 -0.202 0.000 0.962 129 D CA 0.539 54.469 54.000 -0.116 0.000 0.865 129 D CB -0.364 40.457 40.800 0.035 0.000 0.939 129 D HN 0.580 nan 8.370 nan 0.000 0.510 130 W N 2.072 123.243 121.300 -0.215 0.000 2.358 130 W HA -0.112 4.548 4.660 -0.001 0.000 0.303 130 W C -1.231 175.147 176.519 -0.235 0.000 1.208 130 W CA 0.842 58.067 57.345 -0.200 0.000 1.274 130 W CB -0.947 28.440 29.460 -0.122 0.000 1.138 130 W HN 0.015 nan 8.180 nan 0.000 0.515 131 P HA -0.210 nan 4.420 nan 0.000 0.217 131 P C 1.726 178.654 177.300 -0.619 0.000 1.148 131 P CA 1.974 64.786 63.100 -0.479 0.000 0.828 131 P CB -0.225 31.327 31.700 -0.248 0.000 0.783 132 V N -1.471 118.031 119.914 -0.688 0.000 2.407 132 V HA -0.169 3.950 4.120 -0.002 0.000 0.245 132 V C 2.360 177.874 176.094 -0.968 0.000 1.041 132 V CA 1.641 63.367 62.300 -0.957 0.000 1.040 132 V CB -1.065 30.129 31.823 -1.048 0.000 0.671 132 V HN 0.075 nan 8.190 nan 0.000 0.455 133 M N -0.229 118.851 119.600 -0.868 0.000 2.213 133 M HA -0.212 4.267 4.480 -0.002 0.000 0.263 133 M C 2.192 178.032 176.300 -0.766 0.000 1.062 133 M CA 1.738 56.673 55.300 -0.609 0.000 1.105 133 M CB -0.429 32.032 32.600 -0.233 0.000 1.385 133 M HN 0.373 nan 8.290 nan 0.000 0.417 134 E N 0.672 120.097 120.200 -1.292 0.000 2.204 134 E HA -0.187 4.162 4.350 -0.002 0.000 0.195 134 E C 1.520 177.807 176.600 -0.521 0.000 0.990 134 E CA 1.035 56.735 56.400 -1.165 0.000 0.821 134 E CB 0.228 29.169 29.700 -1.264 0.000 0.750 134 E HN 0.475 nan 8.360 nan 0.000 0.477 135 K N 0.146 120.274 120.400 -0.454 0.000 2.334 135 K HA 0.066 4.385 4.320 -0.002 0.000 0.195 135 K C 0.900 177.449 176.600 -0.085 0.000 1.045 135 K CA 0.376 56.534 56.287 -0.215 0.000 1.004 135 K CB 0.884 33.299 32.500 -0.142 0.000 0.837 135 K HN 0.040 nan 8.250 nan 0.000 0.510 136 V N -1.565 118.269 119.914 -0.133 0.000 3.264 136 V HA 0.315 4.434 4.120 -0.002 0.000 0.304 136 V C 1.388 177.494 176.094 0.021 0.000 1.086 136 V CA -0.067 62.241 62.300 0.013 0.000 1.090 136 V CB 1.018 32.858 31.823 0.029 0.000 1.112 136 V HN 0.188 nan 8.190 nan 0.000 0.472 137 G N 0.839 109.671 108.800 0.055 0.000 2.403 137 G HA2 0.025 3.984 3.960 -0.002 0.000 0.216 137 G HA3 0.025 3.984 3.960 -0.002 0.000 0.216 137 G C 0.364 175.294 174.900 0.051 0.000 1.154 137 G CA 1.048 46.175 45.100 0.045 0.000 0.784 137 G HN 0.791 nan 8.290 nan 0.000 0.538 138 L N 1.891 123.153 121.223 0.065 0.000 2.427 138 L HA 0.533 4.872 4.340 -0.002 0.000 0.264 138 L C -0.104 176.836 176.870 0.116 0.000 0.989 138 L CA -1.053 53.836 54.840 0.083 0.000 0.865 138 L CB 1.654 43.751 42.059 0.064 0.000 1.209 138 L HN 0.055 nan 8.230 nan 0.000 0.430 139 S N 3.718 119.499 115.700 0.135 0.000 2.499 139 S HA 0.823 5.292 4.470 -0.002 0.000 0.279 139 S C -0.336 174.390 174.600 0.210 0.000 1.219 139 S CA -0.674 57.634 58.200 0.180 0.000 1.062 139 S CB 1.533 64.859 63.200 0.211 0.000 0.978 139 S HN 0.381 nan 8.310 nan 0.000 0.489 140 V N 2.073 122.117 119.914 0.217 0.000 2.531 140 V HA 0.778 4.897 4.120 -0.002 0.000 0.301 140 V C 0.105 176.289 176.094 0.150 0.000 1.034 140 V CA -0.743 61.671 62.300 0.189 0.000 0.865 140 V CB 1.386 33.325 31.823 0.193 0.000 0.995 140 V HN 1.181 nan 8.190 nan 0.000 0.424 141 A N 4.225 127.090 122.820 0.075 0.000 2.317 141 A HA 0.853 5.172 4.320 -0.002 0.000 0.327 141 A C -0.112 177.458 177.584 -0.023 0.000 1.178 141 A CA -0.591 51.471 52.037 0.042 0.000 0.817 141 A CB 1.496 20.506 19.000 0.017 0.000 1.189 141 A HN 1.357 nan 8.150 nan 0.000 0.489 142 V N 0.495 120.406 119.914 -0.005 0.000 3.096 142 V HA 0.472 4.591 4.120 -0.002 0.000 0.306 142 V C 1.487 177.548 176.094 -0.056 0.000 1.088 142 V CA 0.281 62.560 62.300 -0.034 0.000 1.129 142 V CB 0.121 31.941 31.823 -0.006 0.000 1.014 142 V HN 1.486 nan 8.190 nan 0.000 0.486 143 A N 2.414 125.191 122.820 -0.072 0.000 1.927 143 A HA -0.194 4.126 4.320 -0.002 0.000 0.220 143 A C 1.454 179.007 177.584 -0.052 0.000 1.185 143 A CA 2.101 54.095 52.037 -0.072 0.000 0.639 143 A CB -0.839 18.126 19.000 -0.058 0.000 0.820 143 A HN 1.209 nan 8.150 nan 0.000 0.451 144 D N -0.937 119.442 120.400 -0.035 0.000 2.615 144 D HA 0.515 5.154 4.640 -0.002 0.000 0.236 144 D C 0.342 176.631 176.300 -0.018 0.000 1.233 144 D CA 0.281 54.262 54.000 -0.030 0.000 0.829 144 D CB -0.654 40.132 40.800 -0.023 0.000 1.024 144 D HN 0.403 nan 8.370 nan 0.000 0.490 145 A N 0.448 123.261 122.820 -0.012 0.000 2.366 145 A HA 0.110 4.429 4.320 -0.002 0.000 0.250 145 A C 0.431 178.029 177.584 0.022 0.000 1.099 145 A CA -0.376 51.673 52.037 0.020 0.000 0.794 145 A CB -0.017 18.998 19.000 0.026 0.000 1.056 145 A HN 0.514 nan 8.150 nan 0.000 0.499 146 H N 0.844 119.899 119.070 -0.026 0.000 3.034 146 H HA 0.025 4.580 4.556 -0.002 0.000 0.324 146 H C -1.622 173.675 175.328 -0.052 0.000 1.015 146 H CA -0.789 55.238 56.048 -0.035 0.000 1.429 146 H CB 0.770 30.514 29.762 -0.031 0.000 1.429 146 H HN 0.228 nan 8.280 nan 0.000 0.585 147 P HA -0.168 nan 4.420 nan 0.000 0.217 147 P C 1.644 178.903 177.300 -0.069 0.000 1.148 147 P CA 1.157 64.136 63.100 -0.202 0.000 0.834 147 P CB 0.172 31.703 31.700 -0.281 0.000 0.783 148 L N -2.240 119.042 121.223 0.099 0.000 2.313 148 L HA -0.071 4.268 4.340 -0.002 0.000 0.214 148 L C 2.199 179.031 176.870 -0.063 0.000 1.119 148 L CA 0.487 55.361 54.840 0.056 0.000 0.809 148 L CB -0.538 41.595 42.059 0.123 0.000 0.933 148 L HN 0.010 nan 8.230 nan 0.000 0.449 149 L N -0.168 121.043 121.223 -0.019 0.000 2.131 149 L HA -0.066 4.273 4.340 -0.002 0.000 0.206 149 L C 2.257 179.041 176.870 -0.144 0.000 1.087 149 L CA 1.393 56.163 54.840 -0.117 0.000 0.767 149 L CB -0.128 41.924 42.059 -0.010 0.000 0.917 149 L HN 0.044 nan 8.230 nan 0.000 0.441 150 I N 0.440 120.957 120.570 -0.088 0.000 2.145 150 I HA -0.269 3.900 4.170 -0.002 0.000 0.244 150 I C -0.437 175.615 176.117 -0.107 0.000 1.075 150 I CA 1.566 62.814 61.300 -0.087 0.000 1.332 150 I CB -1.409 36.545 38.000 -0.077 0.000 1.033 150 I HN 0.300 nan 8.210 nan 0.000 0.410 151 P HA -0.065 nan 4.420 nan 0.000 0.230 151 P C 1.196 178.403 177.300 -0.155 0.000 1.158 151 P CA 1.120 64.149 63.100 -0.119 0.000 0.769 151 P CB -0.033 31.598 31.700 -0.115 0.000 0.807 152 R N -0.498 119.839 120.500 -0.271 0.000 2.173 152 R HA 0.256 4.596 4.340 -0.002 0.000 0.208 152 R C 1.041 177.259 176.300 -0.137 0.000 1.035 152 R CA 0.151 55.987 56.100 -0.439 0.000 1.004 152 R CB -0.270 29.299 30.300 -1.219 0.000 0.917 152 R HN 0.102 nan 8.270 nan 0.000 0.462 153 A N 1.407 124.212 122.820 -0.026 0.000 2.371 153 A HA 0.054 4.373 4.320 -0.002 0.000 0.257 153 A C 0.218 177.878 177.584 0.127 0.000 1.089 153 A CA -0.464 51.657 52.037 0.139 0.000 0.794 153 A CB 0.410 19.476 19.000 0.110 0.000 1.029 153 A HN 0.060 nan 8.150 nan 0.000 0.488 154 D N -0.693 119.811 120.400 0.174 0.000 2.144 154 D HA -0.081 4.558 4.640 -0.002 0.000 0.199 154 D C -0.158 176.266 176.300 0.207 0.000 0.984 154 D CA 2.112 56.209 54.000 0.163 0.000 0.834 154 D CB -0.028 40.864 40.800 0.155 0.000 0.955 154 D HN 0.551 nan 8.370 nan 0.000 0.465 155 Y N -0.076 120.256 120.300 0.052 0.000 2.457 155 Y HA 0.395 4.944 4.550 -0.001 0.000 0.343 155 Y C -1.364 174.552 175.900 0.027 0.000 0.994 155 Y CA -1.053 57.067 58.100 0.034 0.000 1.031 155 Y CB 1.646 40.123 38.460 0.029 0.000 1.246 155 Y HN -0.391 nan 8.280 nan 0.000 0.449 156 V N 5.316 124.851 119.914 -0.632 0.000 2.384 156 V HA 0.343 4.462 4.120 -0.002 0.000 0.287 156 V C -0.009 175.554 176.094 -0.884 0.000 1.020 156 V CA -0.649 61.327 62.300 -0.540 0.000 0.850 156 V CB 1.495 33.153 31.823 -0.275 0.000 0.987 156 V HN 0.897 nan 8.190 nan 0.000 0.436 157 T N 2.469 116.675 114.554 -0.580 0.000 2.900 157 T HA 0.225 4.574 4.350 -0.002 0.000 0.307 157 T C 1.041 175.595 174.700 -0.243 0.000 1.065 157 T CA -0.225 61.634 62.100 -0.402 0.000 1.105 157 T CB 1.073 69.838 68.868 -0.171 0.000 0.979 157 T HN 0.509 nan 8.240 nan 0.000 0.544 158 R N 0.807 121.220 120.500 -0.144 0.000 2.093 158 R HA 0.246 4.585 4.340 -0.002 0.000 0.224 158 R C 0.670 176.957 176.300 -0.021 0.000 1.101 158 R CA 0.692 56.769 56.100 -0.038 0.000 0.979 158 R CB -0.257 30.092 30.300 0.081 0.000 0.877 158 R HN 0.629 nan 8.270 nan 0.000 0.441 159 I N 1.031 121.577 120.570 -0.040 0.000 2.428 159 I HA 0.264 4.433 4.170 -0.002 0.000 0.289 159 I C 0.620 176.724 176.117 -0.022 0.000 1.019 159 I CA -1.319 59.978 61.300 -0.006 0.000 1.351 159 I CB 0.656 38.663 38.000 0.010 0.000 1.412 159 I HN 0.072 nan 8.210 nan 0.000 0.513 160 A N 4.536 127.354 122.820 -0.004 0.000 2.406 160 A HA 0.520 4.840 4.320 -0.002 0.000 0.243 160 A C 0.848 178.433 177.584 0.002 0.000 1.082 160 A CA -0.029 52.004 52.037 -0.006 0.000 0.786 160 A CB -0.140 18.860 19.000 -0.001 0.000 1.029 160 A HN 0.919 nan 8.150 nan 0.000 0.495 161 G N -0.925 107.876 108.800 0.002 0.000 2.353 161 G HA2 0.494 4.453 3.960 -0.002 0.000 0.239 161 G HA3 0.494 4.453 3.960 -0.002 0.000 0.239 161 G C 1.230 176.140 174.900 0.017 0.000 1.295 161 G CA 0.504 45.611 45.100 0.012 0.000 0.884 161 G HN 2.327 nan 8.290 nan 0.000 0.537 162 G N 1.928 110.745 108.800 0.028 0.000 2.184 162 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.264 162 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.264 162 G C 1.288 176.213 174.900 0.042 0.000 0.975 162 G CA 0.632 45.752 45.100 0.034 0.000 0.642 162 G HN 0.706 nan 8.290 nan 0.000 0.536 163 R N -0.405 120.119 120.500 0.040 0.000 2.437 163 R HA 0.423 4.762 4.340 -0.002 0.000 0.257 163 R C 1.679 178.015 176.300 0.059 0.000 0.927 163 R CA 1.055 57.182 56.100 0.046 0.000 1.078 163 R CB 0.632 30.954 30.300 0.037 0.000 1.161 163 R HN 1.328 nan 8.270 nan 0.000 0.529 164 G N -0.262 108.572 108.800 0.057 0.000 2.276 164 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.177 164 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.177 164 G C 0.887 175.800 174.900 0.021 0.000 1.017 164 G CA 0.129 45.269 45.100 0.068 0.000 0.750 164 G HN 0.259 nan 8.290 nan 0.000 0.506 165 A N 0.045 122.866 122.820 0.002 0.000 1.908 165 A HA 0.217 4.536 4.320 -0.002 0.000 0.218 165 A C 2.512 180.083 177.584 -0.022 0.000 1.181 165 A CA 2.597 54.614 52.037 -0.034 0.000 0.627 165 A CB -0.397 18.594 19.000 -0.016 0.000 0.818 165 A HN 1.015 nan 8.150 nan 0.000 0.445 166 V N -0.108 119.814 119.914 0.014 0.000 2.453 166 V HA -0.191 3.928 4.120 -0.002 0.000 0.247 166 V C 2.632 178.745 176.094 0.031 0.000 1.048 166 V CA 2.182 64.496 62.300 0.024 0.000 1.049 166 V CB -0.782 31.066 31.823 0.041 0.000 0.672 166 V HN 0.651 nan 8.190 nan 0.000 0.457 167 R N 1.034 121.566 120.500 0.053 0.000 2.091 167 R HA -0.213 4.126 4.340 -0.002 0.000 0.238 167 R C 2.208 178.548 176.300 0.067 0.000 1.136 167 R CA 2.270 58.426 56.100 0.094 0.000 0.959 167 R CB -0.666 29.722 30.300 0.147 0.000 0.856 167 R HN 0.657 nan 8.270 nan 0.000 0.437 168 E N -0.606 119.549 120.200 -0.075 0.000 2.058 168 E HA -0.155 4.195 4.350 -0.002 0.000 0.194 168 E C 1.728 178.254 176.600 -0.123 0.000 0.997 168 E CA 1.732 57.914 56.400 -0.363 0.000 0.801 168 E CB 0.031 29.292 29.700 -0.732 0.000 0.746 168 E HN 0.235 nan 8.360 nan 0.000 0.450 169 V N 0.570 120.462 119.914 -0.037 0.000 2.343 169 V HA -0.326 3.793 4.120 -0.002 0.000 0.247 169 V C 2.569 178.669 176.094 0.009 0.000 1.051 169 V CA 1.659 63.965 62.300 0.011 0.000 1.036 169 V CB -0.525 31.320 31.823 0.038 0.000 0.654 169 V HN 0.545 nan 8.190 nan 0.000 0.451 170 C N 0.136 119.451 119.300 0.024 0.000 2.429 170 C HA -0.158 4.301 4.460 -0.002 0.000 0.277 170 C C 2.540 177.561 174.990 0.051 0.000 1.262 170 C CA 0.897 59.935 59.018 0.032 0.000 1.733 170 C CB -1.076 26.688 27.740 0.040 0.000 2.010 170 C HN 0.592 nan 8.230 nan 0.000 0.483 171 D N 0.514 120.971 120.400 0.095 0.000 2.144 171 D HA -0.105 4.534 4.640 -0.002 0.000 0.199 171 D C 1.894 178.250 176.300 0.094 0.000 0.984 171 D CA 0.892 54.976 54.000 0.141 0.000 0.834 171 D CB -0.474 40.503 40.800 0.295 0.000 0.955 171 D HN 0.346 nan 8.370 nan 0.000 0.465 172 L N 0.493 121.744 121.223 0.047 0.000 2.056 172 L HA -0.059 4.280 4.340 -0.002 0.000 0.207 172 L C 2.161 179.012 176.870 -0.031 0.000 1.078 172 L CA 1.267 56.093 54.840 -0.023 0.000 0.749 172 L CB -0.419 41.559 42.059 -0.136 0.000 0.901 172 L HN -0.008 nan 8.230 nan 0.000 0.433 173 L N -1.415 119.796 121.223 -0.019 0.000 2.056 173 L HA -0.210 4.129 4.340 -0.002 0.000 0.207 173 L C 2.487 179.355 176.870 -0.004 0.000 1.078 173 L CA 1.174 56.005 54.840 -0.015 0.000 0.749 173 L CB -0.650 41.405 42.059 -0.008 0.000 0.901 173 L HN 0.274 nan 8.230 nan 0.000 0.433 174 L N -0.631 120.597 121.223 0.008 0.000 2.056 174 L HA -0.218 4.121 4.340 -0.002 0.000 0.207 174 L C 2.556 179.434 176.870 0.013 0.000 1.078 174 L CA 0.718 55.565 54.840 0.011 0.000 0.749 174 L CB -0.434 41.637 42.059 0.020 0.000 0.901 174 L HN 0.221 nan 8.230 nan 0.000 0.433 175 L N 0.206 121.441 121.223 0.019 0.000 2.046 175 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 175 L C 2.594 179.466 176.870 0.003 0.000 1.077 175 L CA 2.017 56.867 54.840 0.017 0.000 0.747 175 L CB -0.640 41.434 42.059 0.025 0.000 0.896 175 L HN 0.149 nan 8.230 nan 0.000 0.432 176 A N -1.415 121.401 122.820 -0.007 0.000 1.969 176 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 176 A C 2.082 179.662 177.584 -0.007 0.000 1.169 176 A CA 1.561 53.590 52.037 -0.013 0.000 0.635 176 A CB -0.432 18.553 19.000 -0.025 0.000 0.810 176 A HN 0.677 nan 8.150 nan 0.000 0.445 177 Q N -1.440 118.358 119.800 -0.004 0.000 2.280 177 Q HA 0.304 4.643 4.340 -0.002 0.000 0.201 177 Q C 0.717 176.717 176.000 0.000 0.000 0.890 177 Q CA 0.213 56.014 55.803 -0.003 0.000 0.947 177 Q CB 0.326 29.061 28.738 -0.003 0.000 1.081 177 Q HN 0.796 nan 8.270 nan 0.000 0.502 178 G N 2.030 110.831 108.800 0.002 0.000 2.272 178 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.280 178 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.280 178 G C 0.232 175.135 174.900 0.006 0.000 1.067 178 G CA 0.418 45.521 45.100 0.005 0.000 0.902 178 G HN 0.312 nan 8.290 nan 0.000 0.500 179 K N -1.230 119.174 120.400 0.008 0.000 2.564 179 K HA 0.338 4.657 4.320 -0.002 0.000 0.201 179 K C 1.765 178.375 176.600 0.015 0.000 1.086 179 K CA -0.332 55.959 56.287 0.008 0.000 1.062 179 K CB 0.450 32.951 32.500 0.001 0.000 0.849 179 K HN 0.226 nan 8.250 nan 0.000 0.529 180 L N 1.226 122.463 121.223 0.023 0.000 2.068 180 L HA -0.027 4.312 4.340 -0.002 0.000 0.204 180 L C 1.245 178.141 176.870 0.043 0.000 1.076 180 L CA 2.025 56.888 54.840 0.038 0.000 0.753 180 L CB 0.080 42.165 42.059 0.042 0.000 0.910 180 L HN 0.075 nan 8.230 nan 0.000 0.439 181 D N -0.506 119.913 120.400 0.032 0.000 2.144 181 D HA -0.155 4.484 4.640 -0.002 0.000 0.200 181 D C 2.081 178.400 176.300 0.032 0.000 0.978 181 D CA 0.764 54.783 54.000 0.032 0.000 0.833 181 D CB -0.047 40.766 40.800 0.021 0.000 0.961 181 D HN 0.360 nan 8.370 nan 0.000 0.470 182 E N 0.992 121.205 120.200 0.023 0.000 2.070 182 E HA -0.117 4.232 4.350 -0.002 0.000 0.197 182 E C 0.803 177.414 176.600 0.018 0.000 1.004 182 E CA 0.525 56.935 56.400 0.017 0.000 0.805 182 E CB -0.347 29.358 29.700 0.008 0.000 0.744 182 E HN 0.173 nan 8.360 nan 0.000 0.451 183 A N 1.888 124.719 122.820 0.019 0.000 2.580 183 A HA -0.053 4.266 4.320 -0.002 0.000 0.244 183 A C -0.087 177.498 177.584 0.003 0.000 1.045 183 A CA 0.915 52.951 52.037 -0.002 0.000 0.761 183 A CB -0.109 18.895 19.000 0.007 0.000 0.962 183 A HN 0.036 nan 8.150 nan 0.000 0.512 184 K N 1.888 122.252 120.400 -0.060 0.000 2.471 184 K HA 0.624 4.943 4.320 -0.002 0.000 0.252 184 K C 0.221 176.691 176.600 -0.218 0.000 0.938 184 K CA -0.051 56.199 56.287 -0.062 0.000 0.796 184 K CB 2.476 34.971 32.500 -0.007 0.000 1.161 184 K HN 0.885 nan 8.250 nan 0.000 0.425 185 G N 1.377 109.938 108.800 -0.398 0.000 2.975 185 G HA2 0.439 4.398 3.960 -0.002 0.000 0.291 185 G HA3 0.439 4.398 3.960 -0.002 0.000 0.291 185 G C -1.568 173.260 174.900 -0.120 0.000 1.334 185 G CA -0.542 44.269 45.100 -0.481 0.000 0.843 185 G HN 0.356 nan 8.290 nan 0.000 0.548 186 Q N -0.106 119.678 119.800 -0.028 0.000 2.331 186 Q HA 0.567 4.906 4.340 -0.002 0.000 0.267 186 Q C -0.332 175.832 176.000 0.274 0.000 1.006 186 Q CA -0.365 55.529 55.803 0.152 0.000 0.818 186 Q CB 2.065 30.839 28.738 0.059 0.000 1.276 186 Q HN 0.374 nan 8.270 nan 0.000 0.450 187 S N 3.874 119.774 115.700 0.333 0.000 3.065 187 S HA 0.338 4.807 4.470 -0.002 0.000 0.311 187 S C -0.159 174.512 174.600 0.119 0.000 1.204 187 S CA -0.220 58.115 58.200 0.226 0.000 1.040 187 S CB -0.942 62.292 63.200 0.057 0.000 1.436 187 S HN 0.527 nan 8.310 nan 0.000 0.532 188 I N 0.000 120.635 120.570 0.109 0.000 2.984 188 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 188 I CA 0.000 61.336 61.300 0.059 0.000 1.566 188 I CB 0.000 38.020 38.000 0.033 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494