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 3lrj_1_B DATA FIRST_RESID 11 DATA SEQUENCE TPFERVELAL DALREGRGVM VLDDXXXXNE GDMIFPAETM TVEQMALTIR DATA SEQUENCE HGSGIVCLCI TEDRRKQLDL PMMVENNTSA YGTGFTVTIE AAEGVTTGVS DATA SEQUENCE AADRVTTVRA AIKDGAKPSD LNRPGHVFPL RAQAGGVLTR GGHTEATIDL DATA SEQUENCE MTLAGFKPAG VLCELTNDDG TMARAPECIA FAGQHNMAVV TIEDLVAYRQ DATA SEQUENCE AH 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.712 174.700 0.021 0.000 1.109 11 T CA 0.000 62.137 62.100 0.061 0.000 1.349 11 T CB 0.000 68.958 68.868 0.150 0.000 0.612 12 P HA -0.075 nan 4.420 nan 0.000 0.214 12 P C 1.331 178.562 177.300 -0.115 0.000 1.172 12 P CA 1.524 64.502 63.100 -0.203 0.000 0.925 12 P CB -0.242 31.171 31.700 -0.478 0.000 0.793 13 F N -0.103 119.958 119.950 0.185 0.000 2.126 13 F HA -0.164 4.371 4.527 0.012 0.000 0.299 13 F C 2.388 178.313 175.800 0.208 0.000 1.096 13 F CA 1.391 59.578 58.000 0.311 0.000 1.255 13 F CB -1.465 37.675 39.000 0.232 0.000 0.997 13 F HN 0.025 nan 8.300 nan 0.000 0.479 14 E N 0.121 120.492 120.200 0.285 0.000 2.031 14 E HA -0.204 4.154 4.350 0.014 0.000 0.193 14 E C 2.370 179.024 176.600 0.090 0.000 0.994 14 E CA 1.192 57.691 56.400 0.164 0.000 0.800 14 E CB -0.240 29.530 29.700 0.118 0.000 0.752 14 E HN 0.378 nan 8.360 nan 0.000 0.447 15 R N 0.436 120.967 120.500 0.053 0.000 2.091 15 R HA -0.131 4.217 4.340 0.014 0.000 0.238 15 R C 2.475 178.756 176.300 -0.032 0.000 1.136 15 R CA 1.186 57.287 56.100 0.003 0.000 0.959 15 R CB -0.413 29.877 30.300 -0.016 0.000 0.856 15 R HN 0.071 nan 8.270 nan 0.000 0.437 16 V N 0.979 120.863 119.914 -0.049 0.000 2.255 16 V HA -0.256 3.872 4.120 0.014 0.000 0.247 16 V C 2.007 177.983 176.094 -0.197 0.000 1.051 16 V CA 1.995 64.182 62.300 -0.188 0.000 1.018 16 V CB -0.422 31.165 31.823 -0.394 0.000 0.641 16 V HN 0.297 nan 8.190 nan 0.000 0.445 17 E N -0.473 119.675 120.200 -0.087 0.000 2.106 17 E HA -0.186 4.172 4.350 0.014 0.000 0.192 17 E C 1.995 178.581 176.600 -0.023 0.000 0.984 17 E CA 0.778 57.155 56.400 -0.038 0.000 0.806 17 E CB -0.204 29.549 29.700 0.088 0.000 0.750 17 E HN 0.291 nan 8.360 nan 0.000 0.458 18 L N 0.120 121.338 121.223 -0.008 0.000 2.131 18 L HA -0.065 4.283 4.340 0.014 0.000 0.210 18 L C 2.000 178.855 176.870 -0.025 0.000 1.092 18 L CA 1.796 56.632 54.840 -0.007 0.000 0.759 18 L CB -1.004 41.056 42.059 0.000 0.000 0.903 18 L HN 0.126 nan 8.230 nan 0.000 0.435 19 A N -1.093 121.698 122.820 -0.048 0.000 1.855 19 A HA -0.151 4.177 4.320 0.014 0.000 0.215 19 A C 2.080 179.637 177.584 -0.046 0.000 1.191 19 A CA 1.354 53.356 52.037 -0.058 0.000 0.613 19 A CB -0.711 18.239 19.000 -0.082 0.000 0.829 19 A HN 0.319 nan 8.150 nan 0.000 0.442 20 L N 0.531 121.718 121.223 -0.061 0.000 2.137 20 L HA -0.238 4.110 4.340 0.014 0.000 0.213 20 L C 1.865 178.740 176.870 0.009 0.000 1.085 20 L CA 2.069 56.891 54.840 -0.030 0.000 0.760 20 L CB -0.994 41.025 42.059 -0.068 0.000 0.893 20 L HN 0.351 nan 8.230 nan 0.000 0.434 21 D N -0.638 119.762 120.400 -0.001 0.000 2.077 21 D HA -0.122 4.527 4.640 0.014 0.000 0.196 21 D C 2.282 178.598 176.300 0.027 0.000 0.986 21 D CA 1.491 55.499 54.000 0.013 0.000 0.829 21 D CB -0.386 40.418 40.800 0.007 0.000 0.983 21 D HN 0.259 nan 8.370 nan 0.000 0.453 22 A N 1.016 123.841 122.820 0.009 0.000 1.915 22 A HA -0.242 4.086 4.320 0.014 0.000 0.220 22 A C 2.395 179.998 177.584 0.031 0.000 1.198 22 A CA 1.580 53.619 52.037 0.004 0.000 0.647 22 A CB -1.097 17.884 19.000 -0.031 0.000 0.825 22 A HN 0.271 nan 8.150 nan 0.000 0.456 23 L N -1.507 119.746 121.223 0.048 0.000 2.042 23 L HA -0.234 4.114 4.340 0.014 0.000 0.210 23 L C 2.927 179.966 176.870 0.281 0.000 1.076 23 L CA 1.832 56.744 54.840 0.119 0.000 0.749 23 L CB -0.570 41.587 42.059 0.164 0.000 0.893 23 L HN 0.406 nan 8.230 nan 0.000 0.432 24 R N 0.269 120.912 120.500 0.238 0.000 2.092 24 R HA -0.133 4.216 4.340 0.014 0.000 0.231 24 R C 1.756 178.147 176.300 0.151 0.000 1.119 24 R CA 1.078 57.296 56.100 0.198 0.000 0.970 24 R CB -0.207 30.119 30.300 0.043 0.000 0.864 24 R HN 0.457 nan 8.270 nan 0.000 0.440 25 E N -0.102 120.159 120.200 0.103 0.000 2.526 25 E HA 0.023 4.381 4.350 0.014 0.000 0.198 25 E C 0.623 177.280 176.600 0.095 0.000 1.091 25 E CA 0.337 56.785 56.400 0.078 0.000 0.880 25 E CB 0.184 29.914 29.700 0.049 0.000 0.873 25 E HN 0.484 nan 8.360 nan 0.000 0.527 26 G N 1.892 110.772 108.800 0.133 0.000 2.221 26 G HA2 -0.346 3.622 3.960 0.014 0.000 0.265 26 G HA3 -0.346 3.622 3.960 0.014 0.000 0.265 26 G C 0.070 175.044 174.900 0.122 0.000 1.041 26 G CA 0.323 45.501 45.100 0.130 0.000 0.807 26 G HN 0.184 nan 8.290 nan 0.000 0.502 27 R N -0.698 119.849 120.500 0.079 0.000 2.705 27 R HA 0.659 5.008 4.340 0.014 0.000 0.246 27 R C 0.955 177.205 176.300 -0.083 0.000 1.142 27 R CA -0.186 55.944 56.100 0.050 0.000 1.114 27 R CB 0.728 31.036 30.300 0.014 0.000 1.256 27 R HN 0.276 nan 8.270 nan 0.000 0.536 28 G N -0.215 108.447 108.800 -0.230 0.000 2.462 28 G HA2 0.492 4.460 3.960 0.014 0.000 0.319 28 G HA3 0.492 4.460 3.960 0.014 0.000 0.319 28 G C -1.082 173.579 174.900 -0.398 0.000 1.171 28 G CA -0.422 44.249 45.100 -0.714 0.000 0.920 28 G HN 0.228 nan 8.290 nan 0.000 0.499 29 V N 1.347 121.008 119.914 -0.421 0.000 2.604 29 V HA 0.419 4.547 4.120 0.014 0.000 0.305 29 V C -0.333 175.664 176.094 -0.161 0.000 1.043 29 V CA -0.758 61.412 62.300 -0.216 0.000 0.888 29 V CB 1.874 33.601 31.823 -0.160 0.000 0.995 29 V HN 0.766 nan 8.190 nan 0.000 0.429 30 M N 6.306 125.862 119.600 -0.073 0.000 2.111 30 M HA 0.447 4.935 4.480 0.014 0.000 0.351 30 M C -0.965 175.334 176.300 -0.002 0.000 1.214 30 M CA -0.057 55.237 55.300 -0.009 0.000 1.120 30 M CB 0.672 33.296 32.600 0.039 0.000 1.443 30 M HN 0.357 nan 8.290 nan 0.000 0.429 31 V N 7.361 127.288 119.914 0.021 0.000 2.406 31 V HA 0.409 4.537 4.120 0.014 0.000 0.272 31 V C 0.043 176.199 176.094 0.103 0.000 1.043 31 V CA -0.410 61.915 62.300 0.042 0.000 0.915 31 V CB 0.460 32.322 31.823 0.066 0.000 0.988 31 V HN 0.779 nan 8.190 nan 0.000 0.466 32 L N 5.249 126.492 121.223 0.033 0.000 2.303 32 L HA 0.838 5.186 4.340 0.014 0.000 0.266 32 L C -0.356 176.487 176.870 -0.044 0.000 1.011 32 L CA -0.670 54.200 54.840 0.050 0.000 0.818 32 L CB 2.106 44.181 42.059 0.028 0.000 1.326 32 L HN 0.764 nan 8.230 nan 0.000 0.435 33 D N -1.796 118.589 120.400 -0.025 0.000 3.650 33 D HA 0.395 5.043 4.640 0.014 0.000 0.341 33 D C -1.419 174.873 176.300 -0.012 0.000 1.479 33 D CA -0.352 53.608 54.000 -0.066 0.000 0.963 33 D CB 1.101 41.798 40.800 -0.170 0.000 1.449 33 D HN 0.340 nan 8.370 nan 0.000 0.601 40 E N 0.407 120.623 120.200 0.027 0.000 2.263 40 E HA 0.519 4.877 4.350 0.014 0.000 0.268 40 E C -0.888 175.727 176.600 0.025 0.000 0.884 40 E CA -0.701 55.691 56.400 -0.013 0.000 0.766 40 E CB 1.776 31.432 29.700 -0.073 0.000 1.196 40 E HN 0.194 nan 8.360 nan 0.000 0.416 41 G N 2.929 111.715 108.800 -0.024 0.000 2.372 41 G HA2 0.412 4.380 3.960 0.014 0.000 0.323 41 G HA3 0.412 4.380 3.960 0.014 0.000 0.323 41 G C -1.054 173.802 174.900 -0.073 0.000 1.152 41 G CA -0.507 44.597 45.100 0.008 0.000 0.906 41 G HN 0.470 nan 8.290 nan 0.000 0.460 42 D N 2.130 122.504 120.400 -0.043 0.000 2.381 42 D HA 0.318 4.966 4.640 0.014 0.000 0.235 42 D C 0.530 176.827 176.300 -0.005 0.000 1.068 42 D CA -0.160 53.792 54.000 -0.080 0.000 0.832 42 D CB 1.560 42.277 40.800 -0.138 0.000 1.101 42 D HN 0.245 nan 8.370 nan 0.000 0.515 43 M N 2.651 122.260 119.600 0.016 0.000 2.252 43 M HA 0.230 4.718 4.480 0.014 0.000 0.348 43 M C 0.364 176.673 176.300 0.016 0.000 1.334 43 M CA 0.373 55.694 55.300 0.035 0.000 1.071 43 M CB 0.232 32.953 32.600 0.203 0.000 1.763 43 M HN 0.400 nan 8.290 nan 0.000 0.452 44 I N -0.478 119.984 120.570 -0.178 0.000 2.865 44 I HA 0.803 4.981 4.170 0.014 0.000 0.302 44 I C -1.773 174.097 176.117 -0.412 0.000 1.140 44 I CA -0.840 60.398 61.300 -0.103 0.000 1.021 44 I CB 2.218 40.182 38.000 -0.060 0.000 1.233 44 I HN 0.506 nan 8.210 nan 0.000 0.427 45 F N 2.277 122.193 119.950 -0.058 0.000 2.613 45 F HA 0.629 5.163 4.527 0.012 0.000 0.310 45 F C -2.561 173.133 175.800 -0.177 0.000 1.085 45 F CA -2.367 55.574 58.000 -0.098 0.000 0.945 45 F CB 1.825 40.781 39.000 -0.074 0.000 1.298 45 F HN 0.231 nan 8.300 nan 0.000 0.455 46 P HA 0.092 nan 4.420 nan 0.000 0.263 46 P C 0.085 177.277 177.300 -0.181 0.000 1.195 46 P CA 0.351 63.208 63.100 -0.404 0.000 0.762 46 P CB 0.872 32.015 31.700 -0.927 0.000 0.799 47 A N 4.667 127.404 122.820 -0.139 0.000 1.940 47 A HA -0.247 4.082 4.320 0.014 0.000 0.219 47 A C 1.745 179.290 177.584 -0.065 0.000 1.176 47 A CA 1.653 53.651 52.037 -0.064 0.000 0.631 47 A CB -0.918 18.061 19.000 -0.035 0.000 0.814 47 A HN 0.625 nan 8.150 nan 0.000 0.446 48 E N -0.690 119.456 120.200 -0.091 0.000 2.150 48 E HA -0.119 4.240 4.350 0.014 0.000 0.193 48 E C 1.885 178.485 176.600 0.001 0.000 0.985 48 E CA 1.517 57.910 56.400 -0.011 0.000 0.814 48 E CB -0.341 29.409 29.700 0.084 0.000 0.752 48 E HN 0.836 nan 8.360 nan 0.000 0.466 49 T N -1.796 112.732 114.554 -0.044 0.000 3.014 49 T HA 0.158 4.516 4.350 0.014 0.000 0.250 49 T C 0.915 175.615 174.700 -0.000 0.000 1.060 49 T CA -0.371 61.736 62.100 0.011 0.000 1.040 49 T CB 0.054 68.945 68.868 0.039 0.000 0.971 49 T HN -0.059 nan 8.240 nan 0.000 0.497 50 M N 4.110 123.690 119.600 -0.032 0.000 2.251 50 M HA 0.201 4.689 4.480 0.014 0.000 0.343 50 M C 0.290 176.529 176.300 -0.101 0.000 1.245 50 M CA 0.272 55.517 55.300 -0.091 0.000 1.061 50 M CB 0.644 33.154 32.600 -0.151 0.000 1.723 50 M HN 0.455 nan 8.290 nan 0.000 0.449 51 T N 1.025 115.499 114.554 -0.133 0.000 2.943 51 T HA 0.379 4.737 4.350 0.014 0.000 0.284 51 T C 0.985 175.611 174.700 -0.125 0.000 1.015 51 T CA -1.171 60.871 62.100 -0.097 0.000 1.042 51 T CB 1.348 70.180 68.868 -0.060 0.000 1.055 51 T HN 0.509 nan 8.240 nan 0.000 0.500 52 V N 1.228 121.092 119.914 -0.083 0.000 2.332 52 V HA -0.171 3.958 4.120 0.014 0.000 0.248 52 V C 2.811 178.855 176.094 -0.082 0.000 1.055 52 V CA 2.448 64.701 62.300 -0.078 0.000 1.038 52 V CB -1.108 30.685 31.823 -0.051 0.000 0.651 52 V HN 1.096 nan 8.190 nan 0.000 0.450 53 E N -0.074 120.088 120.200 -0.064 0.000 2.130 53 E HA -0.305 4.053 4.350 0.014 0.000 0.196 53 E C 2.246 178.798 176.600 -0.079 0.000 0.998 53 E CA 1.801 58.173 56.400 -0.047 0.000 0.806 53 E CB -0.099 29.589 29.700 -0.019 0.000 0.738 53 E HN 0.730 nan 8.360 nan 0.000 0.459 54 Q N -0.366 119.339 119.800 -0.158 0.000 2.083 54 Q HA -0.159 4.189 4.340 0.014 0.000 0.198 54 Q C 2.189 177.975 176.000 -0.357 0.000 0.969 54 Q CA 1.468 57.080 55.803 -0.318 0.000 0.838 54 Q CB -0.176 28.206 28.738 -0.594 0.000 0.900 54 Q HN 0.300 nan 8.270 nan 0.000 0.436 55 M N 1.085 120.513 119.600 -0.286 0.000 2.108 55 M HA -0.118 4.370 4.480 0.014 0.000 0.261 55 M C 1.967 178.203 176.300 -0.106 0.000 1.066 55 M CA 1.865 57.048 55.300 -0.195 0.000 1.107 55 M CB -0.499 32.018 32.600 -0.138 0.000 1.356 55 M HN 0.149 nan 8.290 nan 0.000 0.406 56 A N -0.005 122.766 122.820 -0.082 0.000 1.877 56 A HA -0.134 4.194 4.320 0.014 0.000 0.216 56 A C 2.154 179.727 177.584 -0.018 0.000 1.186 56 A CA 1.869 53.881 52.037 -0.043 0.000 0.620 56 A CB -1.307 17.675 19.000 -0.031 0.000 0.822 56 A HN 0.605 nan 8.150 nan 0.000 0.443 57 L N -0.046 121.173 121.223 -0.008 0.000 2.042 57 L HA -0.141 4.208 4.340 0.014 0.000 0.210 57 L C 2.601 179.535 176.870 0.106 0.000 1.076 57 L CA 3.008 57.892 54.840 0.073 0.000 0.749 57 L CB -0.993 41.099 42.059 0.055 0.000 0.893 57 L HN 0.480 nan 8.230 nan 0.000 0.432 58 T N -1.762 112.815 114.554 0.039 0.000 2.942 58 T HA -0.080 4.278 4.350 0.014 0.000 0.265 58 T C 1.954 176.673 174.700 0.031 0.000 1.062 58 T CA 1.393 63.533 62.100 0.067 0.000 1.139 58 T CB -0.393 68.516 68.868 0.070 0.000 0.883 58 T HN 0.409 nan 8.240 nan 0.000 0.468 59 I N 0.754 121.326 120.570 0.003 0.000 2.315 59 I HA -0.010 4.168 4.170 0.014 0.000 0.248 59 I C 2.830 178.922 176.117 -0.041 0.000 1.117 59 I CA 1.096 62.391 61.300 -0.008 0.000 1.404 59 I CB -0.355 37.637 38.000 -0.012 0.000 1.071 59 I HN 0.203 nan 8.210 nan 0.000 0.419 60 R N 0.756 121.219 120.500 -0.060 0.000 2.115 60 R HA -0.142 4.206 4.340 0.014 0.000 0.230 60 R C 1.327 177.418 176.300 -0.348 0.000 1.111 60 R CA 1.927 57.918 56.100 -0.182 0.000 0.976 60 R CB -0.399 29.795 30.300 -0.178 0.000 0.870 60 R HN 0.453 nan 8.270 nan 0.000 0.445 61 H N -2.011 117.030 119.070 -0.049 0.000 3.233 61 H HA 0.402 4.966 4.556 0.013 0.000 0.263 61 H C 0.407 175.632 175.328 -0.171 0.000 1.168 61 H CA 0.094 56.062 56.048 -0.134 0.000 1.159 61 H CB 1.015 30.624 29.762 -0.254 0.000 1.593 61 H HN 0.292 nan 8.280 nan 0.000 0.580 62 G N -0.090 108.702 108.800 -0.013 0.000 2.563 62 G HA2 0.150 4.119 3.960 0.014 0.000 0.283 62 G HA3 0.150 4.119 3.960 0.014 0.000 0.283 62 G C 1.165 176.039 174.900 -0.043 0.000 1.309 62 G CA 0.060 45.140 45.100 -0.033 0.000 1.022 62 G HN 0.315 nan 8.290 nan 0.000 0.501 63 S N -1.865 113.807 115.700 -0.046 0.000 2.515 63 S HA 0.188 4.666 4.470 0.014 0.000 0.231 63 S C 2.035 176.616 174.600 -0.032 0.000 0.987 63 S CA 1.121 59.291 58.200 -0.049 0.000 0.936 63 S CB -0.224 62.937 63.200 -0.065 0.000 0.766 63 S HN 2.328 nan 8.310 nan 0.000 0.528 64 G N 1.361 110.157 108.800 -0.008 0.000 2.245 64 G HA2 -0.272 3.697 3.960 0.014 0.000 0.264 64 G HA3 -0.272 3.697 3.960 0.014 0.000 0.264 64 G C 0.145 175.085 174.900 0.066 0.000 0.985 64 G CA 0.306 45.422 45.100 0.027 0.000 0.625 64 G HN 0.657 nan 8.290 nan 0.000 0.536 65 I N 2.064 122.630 120.570 -0.007 0.000 2.278 65 I HA 0.315 4.493 4.170 0.014 0.000 0.300 65 I C 0.286 176.440 176.117 0.061 0.000 1.174 65 I CA -0.425 60.820 61.300 -0.092 0.000 1.347 65 I CB 0.836 38.661 38.000 -0.292 0.000 1.473 65 I HN -0.113 nan 8.210 nan 0.000 0.595 66 V N 5.652 125.748 119.914 0.303 0.000 2.348 66 V HA 0.200 4.328 4.120 0.014 0.000 0.270 66 V C 0.245 176.556 176.094 0.362 0.000 1.037 66 V CA -0.412 62.043 62.300 0.258 0.000 0.872 66 V CB 0.916 32.844 31.823 0.175 0.000 1.002 66 V HN 0.745 nan 8.190 nan 0.000 0.464 67 C N 5.630 125.075 119.300 0.242 0.000 2.366 67 C HA 0.612 5.080 4.460 0.014 0.000 0.345 67 C C 0.210 175.276 174.990 0.127 0.000 1.209 67 C CA -0.729 58.428 59.018 0.233 0.000 2.050 67 C CB 1.104 28.928 27.740 0.140 0.000 2.359 67 C HN 0.766 nan 8.230 nan 0.000 0.527 68 L N 3.249 124.536 121.223 0.105 0.000 2.335 68 L HA 0.427 4.775 4.340 0.014 0.000 0.268 68 L C -0.184 176.704 176.870 0.031 0.000 1.037 68 L CA 0.024 54.897 54.840 0.055 0.000 0.895 68 L CB -0.317 41.766 42.059 0.040 0.000 1.266 68 L HN 0.851 nan 8.230 nan 0.000 0.439 69 C N 5.999 125.308 119.300 0.015 0.000 2.590 69 C HA 0.336 4.804 4.460 0.014 0.000 0.411 69 C C 0.763 175.755 174.990 0.003 0.000 1.420 69 C CA -0.415 58.601 59.018 -0.004 0.000 1.643 69 C CB -1.988 25.747 27.740 -0.007 0.000 2.528 69 C HN 0.798 nan 8.230 nan 0.000 0.606 70 I N 1.180 121.751 120.570 0.002 0.000 3.343 70 I HA 0.777 4.955 4.170 0.014 0.000 0.315 70 I C 0.083 176.205 176.117 0.008 0.000 1.153 70 I CA -0.530 60.775 61.300 0.009 0.000 0.952 70 I CB 1.975 39.983 38.000 0.014 0.000 1.287 70 I HN 0.519 nan 8.210 nan 0.000 0.472 71 T N -1.917 112.645 114.554 0.013 0.000 2.927 71 T HA 0.281 4.639 4.350 0.014 0.000 0.281 71 T C 0.708 175.416 174.700 0.014 0.000 0.998 71 T CA -0.100 62.009 62.100 0.014 0.000 1.019 71 T CB 1.813 70.692 68.868 0.018 0.000 1.061 71 T HN 0.859 nan 8.240 nan 0.000 0.518 72 E N 0.411 120.619 120.200 0.013 0.000 2.209 72 E HA -0.194 4.164 4.350 0.014 0.000 0.196 72 E C 1.332 177.941 176.600 0.015 0.000 0.993 72 E CA 1.753 58.162 56.400 0.014 0.000 0.819 72 E CB -0.376 29.332 29.700 0.014 0.000 0.745 72 E HN 0.693 nan 8.360 nan 0.000 0.477 73 D N -0.735 119.674 120.400 0.016 0.000 2.183 73 D HA -0.074 4.574 4.640 0.014 0.000 0.205 73 D C 1.908 178.218 176.300 0.016 0.000 0.962 73 D CA 0.671 54.681 54.000 0.016 0.000 0.849 73 D CB -0.093 40.717 40.800 0.016 0.000 0.978 73 D HN 0.064 nan 8.370 nan 0.000 0.488 74 R N 1.759 122.270 120.500 0.017 0.000 2.092 74 R HA -0.028 4.320 4.340 0.014 0.000 0.231 74 R C 2.062 178.372 176.300 0.017 0.000 1.119 74 R CA 1.002 57.113 56.100 0.017 0.000 0.970 74 R CB -0.366 29.945 30.300 0.019 0.000 0.864 74 R HN -0.001 nan 8.270 nan 0.000 0.440 75 R N 0.579 121.090 120.500 0.017 0.000 2.073 75 R HA -0.108 4.240 4.340 0.014 0.000 0.234 75 R C 1.782 178.093 176.300 0.017 0.000 1.134 75 R CA 1.897 58.008 56.100 0.018 0.000 0.952 75 R CB -0.134 30.178 30.300 0.020 0.000 0.850 75 R HN 0.188 nan 8.270 nan 0.000 0.433 76 K N 0.231 120.641 120.400 0.016 0.000 2.097 76 K HA -0.212 4.116 4.320 0.014 0.000 0.206 76 K C 2.225 178.833 176.600 0.013 0.000 1.049 76 K CA 1.561 57.856 56.287 0.014 0.000 0.933 76 K CB -0.116 32.392 32.500 0.014 0.000 0.717 76 K HN 0.320 nan 8.250 nan 0.000 0.442 77 Q N 0.865 120.673 119.800 0.013 0.000 2.084 77 Q HA -0.134 4.214 4.340 0.014 0.000 0.202 77 Q C 1.852 177.858 176.000 0.011 0.000 0.978 77 Q CA 1.259 57.069 55.803 0.012 0.000 0.844 77 Q CB 0.076 28.822 28.738 0.013 0.000 0.898 77 Q HN 0.290 nan 8.270 nan 0.000 0.426 78 L N 0.055 121.286 121.223 0.012 0.000 2.492 78 L HA 0.030 4.378 4.340 0.014 0.000 0.223 78 L C 0.151 177.027 176.870 0.011 0.000 1.132 78 L CA 0.188 55.034 54.840 0.011 0.000 0.850 78 L CB 0.098 42.164 42.059 0.011 0.000 0.966 78 L HN 0.279 nan 8.230 nan 0.000 0.454 79 D N 0.970 121.378 120.400 0.012 0.000 2.778 79 D HA -0.185 4.463 4.640 0.014 0.000 0.246 79 D C -0.739 175.570 176.300 0.014 0.000 1.107 79 D CA 0.493 54.500 54.000 0.013 0.000 0.732 79 D CB -1.057 39.749 40.800 0.010 0.000 1.055 79 D HN 0.136 nan 8.370 nan 0.000 0.429 80 L N 1.171 122.405 121.223 0.018 0.000 2.295 80 L HA 0.533 4.881 4.340 0.014 0.000 0.281 80 L C -1.871 175.016 176.870 0.029 0.000 1.018 80 L CA -1.859 52.995 54.840 0.024 0.000 0.841 80 L CB 1.480 43.556 42.059 0.028 0.000 1.218 80 L HN -0.033 nan 8.230 nan 0.000 0.424 81 P HA 0.127 nan 4.420 nan 0.000 0.272 81 P C -0.330 176.996 177.300 0.043 0.000 1.223 81 P CA -0.465 62.654 63.100 0.030 0.000 0.784 81 P CB 0.452 32.167 31.700 0.025 0.000 0.923 82 M N 2.733 122.360 119.600 0.044 0.000 2.252 82 M HA 0.045 4.533 4.480 0.014 0.000 0.348 82 M C 1.740 178.078 176.300 0.064 0.000 1.334 82 M CA 0.440 55.776 55.300 0.060 0.000 1.071 82 M CB -0.387 32.245 32.600 0.053 0.000 1.763 82 M HN 0.580 nan 8.290 nan 0.000 0.452 83 M N 3.997 123.649 119.600 0.088 0.000 2.088 83 M HA -0.146 4.343 4.480 0.014 0.000 0.256 83 M C 0.392 176.723 176.300 0.052 0.000 1.071 83 M CA 1.788 57.132 55.300 0.073 0.000 1.097 83 M CB 0.218 32.877 32.600 0.097 0.000 1.315 83 M HN 0.533 nan 8.290 nan 0.000 0.406 84 V N -0.992 118.958 119.914 0.060 0.000 2.581 84 V HA 0.283 4.411 4.120 0.014 0.000 0.303 84 V C 0.680 176.798 176.094 0.040 0.000 1.041 84 V CA -0.500 61.826 62.300 0.043 0.000 0.907 84 V CB 1.463 33.313 31.823 0.046 0.000 0.994 84 V HN 0.619 nan 8.190 nan 0.000 0.442 85 E N 2.978 123.195 120.200 0.029 0.000 2.112 85 E HA -0.112 4.246 4.350 0.014 0.000 0.190 85 E C 0.609 177.223 176.600 0.025 0.000 0.979 85 E CA 1.112 57.527 56.400 0.025 0.000 0.814 85 E CB 0.000 29.711 29.700 0.018 0.000 0.762 85 E HN 0.735 nan 8.360 nan 0.000 0.460 86 N N 1.530 120.244 118.700 0.024 0.000 2.626 86 N HA 0.035 4.784 4.740 0.014 0.000 0.242 86 N C -1.367 174.160 175.510 0.028 0.000 1.005 86 N CA -0.578 52.486 53.050 0.022 0.000 0.905 86 N CB 0.791 39.287 38.487 0.015 0.000 1.128 86 N HN 0.017 nan 8.380 nan 0.000 0.512 87 N N 1.934 120.655 118.700 0.036 0.000 2.452 87 N HA -0.013 4.735 4.740 0.014 0.000 0.266 87 N C 0.329 175.860 175.510 0.036 0.000 1.209 87 N CA 0.476 53.555 53.050 0.047 0.000 0.929 87 N CB 0.732 39.255 38.487 0.060 0.000 1.063 87 N HN 0.700 nan 8.380 nan 0.000 0.472 88 T N -1.171 113.403 114.554 0.034 0.000 3.040 88 T HA 0.081 4.439 4.350 0.014 0.000 0.266 88 T C 0.780 175.493 174.700 0.021 0.000 1.005 88 T CA -0.353 61.758 62.100 0.019 0.000 0.906 88 T CB -0.317 68.558 68.868 0.010 0.000 1.082 88 T HN 0.408 nan 8.240 nan 0.000 0.531 89 S N 1.111 116.840 115.700 0.049 0.000 2.566 89 S HA 0.461 4.939 4.470 0.014 0.000 0.280 89 S C 1.740 176.356 174.600 0.026 0.000 1.343 89 S CA -0.163 58.079 58.200 0.069 0.000 1.036 89 S CB 0.677 63.963 63.200 0.143 0.000 0.866 89 S HN 0.545 nan 8.310 nan 0.000 0.526 90 A N 1.438 124.250 122.820 -0.013 0.000 2.178 90 A HA 0.048 4.376 4.320 0.014 0.000 0.218 90 A C 0.998 178.300 177.584 -0.471 0.000 1.157 90 A CA 0.951 52.837 52.037 -0.252 0.000 0.689 90 A CB -0.808 17.980 19.000 -0.355 0.000 0.787 90 A HN 0.938 nan 8.150 nan 0.000 0.465 91 Y N -1.821 118.498 120.300 0.033 0.000 2.626 91 Y HA 0.390 4.947 4.550 0.012 0.000 0.248 91 Y C 1.488 177.402 175.900 0.023 0.000 1.147 91 Y CA -0.300 57.816 58.100 0.027 0.000 1.219 91 Y CB 0.151 38.630 38.460 0.032 0.000 1.279 91 Y HN 0.313 nan 8.280 nan 0.000 0.541 92 G N 0.935 109.813 108.800 0.130 0.000 2.356 92 G HA2 -0.349 3.619 3.960 0.014 0.000 0.296 92 G HA3 -0.349 3.619 3.960 0.014 0.000 0.296 92 G C 0.922 175.878 174.900 0.095 0.000 1.022 92 G CA 0.905 46.062 45.100 0.094 0.000 0.961 92 G HN 0.392 nan 8.290 nan 0.000 0.510 93 T N -0.394 114.238 114.554 0.129 0.000 2.699 93 T HA 0.143 4.501 4.350 0.014 0.000 0.268 93 T C 2.290 176.924 174.700 -0.109 0.000 1.036 93 T CA 2.101 64.218 62.100 0.028 0.000 1.147 93 T CB -0.301 68.611 68.868 0.073 0.000 0.862 93 T HN 2.243 nan 8.240 nan 0.000 0.446 94 G N 1.139 109.930 108.800 -0.015 0.000 2.270 94 G HA2 -0.164 3.804 3.960 0.014 0.000 0.224 94 G HA3 -0.164 3.804 3.960 0.014 0.000 0.224 94 G C -0.127 174.726 174.900 -0.077 0.000 1.079 94 G CA -0.729 44.356 45.100 -0.025 0.000 0.807 94 G HN 0.431 nan 8.290 nan 0.000 0.492 95 F N 1.443 121.417 119.950 0.040 0.000 2.518 95 F HA 0.485 5.022 4.527 0.017 0.000 0.359 95 F C 1.737 177.565 175.800 0.047 0.000 1.118 95 F CA 0.765 58.795 58.000 0.051 0.000 1.287 95 F CB 0.832 39.864 39.000 0.053 0.000 1.132 95 F HN 0.311 nan 8.300 nan 0.000 0.587 96 T N -0.734 113.953 114.554 0.222 0.000 2.924 96 T HA 0.510 4.868 4.350 0.014 0.000 0.301 96 T C -0.120 174.671 174.700 0.153 0.000 1.120 96 T CA -0.898 61.289 62.100 0.146 0.000 0.940 96 T CB 0.520 69.443 68.868 0.092 0.000 1.591 96 T HN 0.241 nan 8.240 nan 0.000 0.578 97 V N 2.505 122.475 119.914 0.094 0.000 2.555 97 V HA 0.333 4.462 4.120 0.014 0.000 0.286 97 V C 1.399 177.529 176.094 0.061 0.000 1.044 97 V CA -0.208 62.133 62.300 0.067 0.000 1.026 97 V CB 0.647 32.492 31.823 0.037 0.000 0.981 97 V HN 1.222 nan 8.190 nan 0.000 0.480 98 T N 4.413 118.994 114.554 0.045 0.000 2.748 98 T HA 0.587 4.946 4.350 0.014 0.000 0.304 98 T C -0.314 174.347 174.700 -0.065 0.000 1.041 98 T CA -0.302 61.790 62.100 -0.013 0.000 1.033 98 T CB 0.720 69.543 68.868 -0.076 0.000 0.995 98 T HN 0.644 nan 8.240 nan 0.000 0.536 99 I N -2.563 117.933 120.570 -0.124 0.000 2.894 99 I HA 0.881 5.059 4.170 0.014 0.000 0.302 99 I C -1.104 174.958 176.117 -0.092 0.000 1.188 99 I CA -1.368 59.881 61.300 -0.084 0.000 1.014 99 I CB 2.466 40.435 38.000 -0.051 0.000 1.242 99 I HN 0.567 nan 8.210 nan 0.000 0.430 100 E N 2.579 122.750 120.200 -0.048 0.000 2.292 100 E HA 0.700 5.058 4.350 0.014 0.000 0.272 100 E C -0.782 175.806 176.600 -0.019 0.000 0.881 100 E CA -0.731 55.654 56.400 -0.025 0.000 0.754 100 E CB 2.277 31.981 29.700 0.006 0.000 1.201 100 E HN 0.897 nan 8.360 nan 0.000 0.425 101 A N 3.000 125.808 122.820 -0.020 0.000 2.553 101 A HA 0.293 4.621 4.320 0.014 0.000 0.258 101 A C 1.167 178.745 177.584 -0.011 0.000 1.069 101 A CA 0.860 52.888 52.037 -0.016 0.000 0.767 101 A CB -0.135 18.854 19.000 -0.018 0.000 0.997 101 A HN 0.768 nan 8.150 nan 0.000 0.512 102 A N 2.675 125.489 122.820 -0.009 0.000 2.225 102 A HA 0.160 4.488 4.320 0.014 0.000 0.215 102 A C 0.788 178.368 177.584 -0.007 0.000 1.164 102 A CA 1.447 53.480 52.037 -0.006 0.000 0.710 102 A CB -0.455 18.542 19.000 -0.005 0.000 0.780 102 A HN 0.959 nan 8.150 nan 0.000 0.473 103 E N -4.792 115.403 120.200 -0.008 0.000 2.423 103 E HA 0.478 4.836 4.350 0.014 0.000 0.280 103 E C 0.304 176.897 176.600 -0.012 0.000 1.030 103 E CA -0.747 55.648 56.400 -0.009 0.000 0.812 103 E CB 0.477 30.173 29.700 -0.007 0.000 1.313 103 E HN 0.886 nan 8.360 nan 0.000 0.456 104 G N -0.364 108.429 108.800 -0.013 0.000 2.195 104 G HA2 -0.278 3.690 3.960 0.014 0.000 0.246 104 G HA3 -0.278 3.690 3.960 0.014 0.000 0.246 104 G C 0.271 175.159 174.900 -0.020 0.000 0.984 104 G CA 0.276 45.367 45.100 -0.015 0.000 0.633 104 G HN 1.196 nan 8.290 nan 0.000 0.525 105 V N -2.115 117.786 119.914 -0.021 0.000 3.103 105 V HA 0.967 5.095 4.120 0.014 0.000 0.318 105 V C 0.871 176.948 176.094 -0.029 0.000 1.114 105 V CA 0.855 63.138 62.300 -0.029 0.000 1.020 105 V CB 1.384 33.189 31.823 -0.030 0.000 1.085 105 V HN 1.040 nan 8.190 nan 0.000 0.446 106 T N -1.926 112.604 114.554 -0.039 0.000 3.518 106 T HA 0.078 4.436 4.350 0.014 0.000 0.211 106 T C 1.566 176.237 174.700 -0.049 0.000 0.940 106 T CA 1.201 63.279 62.100 -0.038 0.000 1.307 106 T CB -0.313 68.532 68.868 -0.039 0.000 1.392 106 T HN 1.182 nan 8.240 nan 0.000 0.382 107 T N -1.470 113.037 114.554 -0.078 0.000 3.057 107 T HA 0.426 4.784 4.350 0.014 0.000 0.254 107 T C 1.881 176.452 174.700 -0.216 0.000 1.094 107 T CA 1.121 63.150 62.100 -0.119 0.000 1.088 107 T CB -0.489 68.301 68.868 -0.130 0.000 0.934 107 T HN 1.598 nan 8.240 nan 0.000 0.497 108 G N 0.192 108.888 108.800 -0.173 0.000 2.143 108 G HA2 -0.253 3.715 3.960 0.014 0.000 0.249 108 G HA3 -0.253 3.715 3.960 0.014 0.000 0.249 108 G C 0.717 175.458 174.900 -0.265 0.000 0.981 108 G CA 0.299 45.297 45.100 -0.168 0.000 0.665 108 G HN 0.606 nan 8.290 nan 0.000 0.528 109 V N 1.038 120.771 119.914 -0.302 0.000 3.212 109 V HA 0.181 4.310 4.120 0.014 0.000 0.244 109 V C 1.999 178.025 176.094 -0.114 0.000 1.151 109 V CA 1.296 63.450 62.300 -0.245 0.000 1.119 109 V CB 0.320 31.970 31.823 -0.289 0.000 0.838 109 V HN 1.000 nan 8.190 nan 0.000 0.470 110 S N 1.372 117.011 115.700 -0.101 0.000 2.563 110 S HA 0.261 4.739 4.470 0.014 0.000 0.284 110 S C 1.530 176.096 174.600 -0.057 0.000 1.331 110 S CA 0.242 58.402 58.200 -0.067 0.000 1.047 110 S CB 1.264 64.428 63.200 -0.060 0.000 0.859 110 S HN 0.505 nan 8.310 nan 0.000 0.514 111 A N 3.277 126.069 122.820 -0.048 0.000 1.917 111 A HA -0.014 4.314 4.320 0.014 0.000 0.219 111 A C 2.476 180.029 177.584 -0.053 0.000 1.182 111 A CA 2.212 54.219 52.037 -0.050 0.000 0.633 111 A CB -1.741 17.229 19.000 -0.051 0.000 0.819 111 A HN 1.473 nan 8.150 nan 0.000 0.448 112 A N -0.244 122.547 122.820 -0.048 0.000 1.883 112 A HA -0.229 4.099 4.320 0.014 0.000 0.217 112 A C 1.821 179.378 177.584 -0.045 0.000 1.186 112 A CA 2.142 54.153 52.037 -0.044 0.000 0.624 112 A CB -0.646 18.331 19.000 -0.038 0.000 0.822 112 A HN 0.479 nan 8.150 nan 0.000 0.444 113 D N -0.793 119.576 120.400 -0.051 0.000 2.123 113 D HA -0.084 4.564 4.640 0.014 0.000 0.200 113 D C 2.319 178.589 176.300 -0.050 0.000 0.976 113 D CA 0.894 54.862 54.000 -0.053 0.000 0.831 113 D CB -0.286 40.472 40.800 -0.070 0.000 0.974 113 D HN 0.358 nan 8.370 nan 0.000 0.469 114 R N 0.658 121.127 120.500 -0.051 0.000 2.083 114 R HA -0.080 4.268 4.340 0.014 0.000 0.237 114 R C 2.378 178.652 176.300 -0.043 0.000 1.137 114 R CA 0.642 56.715 56.100 -0.045 0.000 0.951 114 R CB -1.129 29.151 30.300 -0.033 0.000 0.851 114 R HN 0.165 nan 8.270 nan 0.000 0.434 115 V N 1.420 121.305 119.914 -0.048 0.000 2.233 115 V HA -0.281 3.848 4.120 0.014 0.000 0.247 115 V C 2.422 178.494 176.094 -0.037 0.000 1.050 115 V CA 2.485 64.755 62.300 -0.049 0.000 1.010 115 V CB -0.883 30.906 31.823 -0.057 0.000 0.637 115 V HN 0.398 nan 8.190 nan 0.000 0.444 116 T N -0.332 114.201 114.554 -0.034 0.000 2.649 116 T HA -0.300 4.058 4.350 0.014 0.000 0.268 116 T C 1.855 176.540 174.700 -0.025 0.000 1.036 116 T CA 2.383 64.466 62.100 -0.027 0.000 1.157 116 T CB -0.592 68.260 68.868 -0.028 0.000 0.861 116 T HN 0.608 nan 8.240 nan 0.000 0.445 117 T N 1.432 115.968 114.554 -0.030 0.000 2.759 117 T HA -0.082 4.276 4.350 0.014 0.000 0.269 117 T C 2.131 176.816 174.700 -0.025 0.000 1.042 117 T CA 1.003 63.086 62.100 -0.030 0.000 1.140 117 T CB -0.505 68.338 68.868 -0.041 0.000 0.864 117 T HN 0.182 nan 8.240 nan 0.000 0.455 118 V N 1.318 121.217 119.914 -0.026 0.000 2.358 118 V HA -0.115 4.013 4.120 0.014 0.000 0.246 118 V C 2.583 178.670 176.094 -0.013 0.000 1.047 118 V CA 1.524 63.813 62.300 -0.019 0.000 1.035 118 V CB -0.468 31.342 31.823 -0.021 0.000 0.658 118 V HN 0.394 nan 8.190 nan 0.000 0.452 119 R N 0.110 120.602 120.500 -0.014 0.000 2.115 119 R HA -0.036 4.313 4.340 0.014 0.000 0.230 119 R C 2.342 178.640 176.300 -0.003 0.000 1.111 119 R CA 1.250 57.345 56.100 -0.007 0.000 0.976 119 R CB -0.467 29.828 30.300 -0.008 0.000 0.870 119 R HN 0.523 nan 8.270 nan 0.000 0.445 120 A N 1.264 124.080 122.820 -0.006 0.000 1.969 120 A HA -0.025 4.303 4.320 0.014 0.000 0.218 120 A C 2.320 179.904 177.584 -0.001 0.000 1.169 120 A CA 1.459 53.494 52.037 -0.004 0.000 0.635 120 A CB -0.357 18.638 19.000 -0.008 0.000 0.810 120 A HN 0.360 nan 8.150 nan 0.000 0.445 121 A N 0.568 123.387 122.820 -0.002 0.000 1.897 121 A HA 0.007 4.335 4.320 0.014 0.000 0.215 121 A C 2.134 179.723 177.584 0.008 0.000 1.181 121 A CA 1.423 53.461 52.037 0.002 0.000 0.620 121 A CB -0.642 18.358 19.000 -0.000 0.000 0.821 121 A HN 0.875 nan 8.150 nan 0.000 0.443 122 I N -3.432 117.143 120.570 0.009 0.000 2.480 122 I HA 0.084 4.262 4.170 0.014 0.000 0.251 122 I C 1.041 177.170 176.117 0.020 0.000 1.124 122 I CA 0.209 61.519 61.300 0.016 0.000 1.444 122 I CB -0.446 37.565 38.000 0.018 0.000 1.098 122 I HN 0.003 nan 8.210 nan 0.000 0.428 123 K N 3.714 124.124 120.400 0.016 0.000 2.539 123 K HA -0.239 4.089 4.320 0.014 0.000 0.271 123 K C -0.366 176.245 176.600 0.018 0.000 1.004 123 K CA 0.880 57.177 56.287 0.017 0.000 1.117 123 K CB -0.129 32.378 32.500 0.011 0.000 0.815 123 K HN 0.476 nan 8.250 nan 0.000 0.481 124 D N 2.847 123.259 120.400 0.021 0.000 2.586 124 D HA 0.031 4.679 4.640 0.014 0.000 0.234 124 D C 0.771 177.080 176.300 0.015 0.000 1.132 124 D CA 1.939 55.950 54.000 0.020 0.000 0.860 124 D CB 0.026 40.838 40.800 0.020 0.000 1.159 124 D HN 0.719 nan 8.370 nan 0.000 0.490 125 G N 2.785 111.593 108.800 0.014 0.000 2.273 125 G HA2 -0.114 3.854 3.960 0.014 0.000 0.280 125 G HA3 -0.114 3.854 3.960 0.014 0.000 0.280 125 G C 0.378 175.284 174.900 0.010 0.000 1.047 125 G CA 0.167 45.274 45.100 0.012 0.000 0.869 125 G HN 0.917 nan 8.290 nan 0.000 0.502 126 A N -0.405 122.421 122.820 0.011 0.000 2.488 126 A HA 0.631 4.959 4.320 0.014 0.000 0.249 126 A C 0.664 178.253 177.584 0.008 0.000 1.083 126 A CA 0.933 52.975 52.037 0.009 0.000 0.768 126 A CB 0.332 19.337 19.000 0.009 0.000 1.017 126 A HN 1.198 nan 8.150 nan 0.000 0.496 127 K N 2.595 122.999 120.400 0.006 0.000 2.221 127 K HA 0.673 5.001 4.320 0.014 0.000 0.243 127 K C -2.752 173.851 176.600 0.005 0.000 0.968 127 K CA -1.922 54.369 56.287 0.006 0.000 0.846 127 K CB 0.490 32.993 32.500 0.005 0.000 1.141 127 K HN 0.160 nan 8.250 nan 0.000 0.434 128 P HA -0.175 nan 4.420 nan 0.000 0.216 128 P C 0.296 177.597 177.300 0.002 0.000 1.150 128 P CA 1.297 64.399 63.100 0.004 0.000 0.837 128 P CB -0.013 31.690 31.700 0.005 0.000 0.786 129 S N -0.821 114.880 115.700 0.002 0.000 2.537 129 S HA -0.124 4.355 4.470 0.014 0.000 0.240 129 S C 1.241 175.841 174.600 -0.000 0.000 0.981 129 S CA 1.036 59.236 58.200 0.001 0.000 0.948 129 S CB -0.940 62.261 63.200 0.001 0.000 0.759 129 S HN 0.172 nan 8.310 nan 0.000 0.531 130 D N 1.005 121.405 120.400 -0.000 0.000 2.363 130 D HA 0.228 4.876 4.640 0.014 0.000 0.220 130 D C 0.183 176.481 176.300 -0.004 0.000 0.994 130 D CA 0.466 54.465 54.000 -0.001 0.000 0.890 130 D CB 0.087 40.887 40.800 0.000 0.000 0.906 130 D HN 0.383 nan 8.370 nan 0.000 0.530 131 L N -0.001 121.220 121.223 -0.004 0.000 2.388 131 L HA 0.395 4.743 4.340 0.014 0.000 0.264 131 L C -0.384 176.481 176.870 -0.007 0.000 0.998 131 L CA -0.779 54.057 54.840 -0.007 0.000 0.817 131 L CB 2.459 44.514 42.059 -0.007 0.000 1.338 131 L HN -0.327 nan 8.230 nan 0.000 0.414 132 N N 0.887 119.581 118.700 -0.011 0.000 2.361 132 N HA 0.660 5.409 4.740 0.014 0.000 0.302 132 N C -1.356 174.143 175.510 -0.018 0.000 1.074 132 N CA -0.943 52.101 53.050 -0.011 0.000 0.850 132 N CB 1.720 40.203 38.487 -0.007 0.000 1.228 132 N HN 0.393 nan 8.380 nan 0.000 0.491 133 R N 1.370 121.860 120.500 -0.017 0.000 2.561 133 R HA 0.508 4.856 4.340 0.014 0.000 0.297 133 R C -2.386 173.899 176.300 -0.024 0.000 0.969 133 R CA -1.252 54.834 56.100 -0.024 0.000 0.879 133 R CB 0.556 30.848 30.300 -0.013 0.000 1.178 133 R HN 0.420 nan 8.270 nan 0.000 0.445 134 P HA 0.739 nan 4.420 nan 0.000 0.282 134 P C -0.410 176.829 177.300 -0.100 0.000 1.287 134 P CA -0.714 62.344 63.100 -0.070 0.000 0.792 134 P CB 1.020 32.672 31.700 -0.080 0.000 1.163 135 G N -1.818 106.870 108.800 -0.186 0.000 2.561 135 G HA2 0.276 4.245 3.960 0.014 0.000 0.310 135 G HA3 0.276 4.245 3.960 0.014 0.000 0.310 135 G C -1.018 173.602 174.900 -0.468 0.000 1.292 135 G CA -0.382 44.592 45.100 -0.210 0.000 0.811 135 G HN 0.511 nan 8.290 nan 0.000 0.482 136 H N -1.684 117.195 119.070 -0.318 0.000 2.594 136 H HA 0.503 5.067 4.556 0.014 0.000 0.279 136 H C 0.277 175.116 175.328 -0.814 0.000 1.042 136 H CA -0.055 55.710 56.048 -0.471 0.000 1.177 136 H CB 0.995 30.643 29.762 -0.190 0.000 1.524 136 H HN 0.207 nan 8.280 nan 0.000 0.537 137 V N 1.371 120.907 119.914 -0.630 0.000 2.513 137 V HA 0.236 4.365 4.120 0.014 0.000 0.299 137 V C -0.821 174.901 176.094 -0.620 0.000 1.035 137 V CA -0.764 61.207 62.300 -0.548 0.000 0.889 137 V CB 1.119 32.831 31.823 -0.185 0.000 0.988 137 V HN 0.138 nan 8.190 nan 0.000 0.440 138 F N 5.051 125.054 119.950 0.089 0.000 2.359 138 F HA 0.494 5.027 4.527 0.011 0.000 0.369 138 F C -2.394 173.497 175.800 0.152 0.000 1.084 138 F CA -2.972 55.119 58.000 0.152 0.000 1.096 138 F CB 0.776 39.922 39.000 0.243 0.000 1.335 138 F HN 0.276 nan 8.300 nan 0.000 0.457 139 P HA 0.145 nan 4.420 nan 0.000 0.268 139 P C -0.623 176.729 177.300 0.087 0.000 1.204 139 P CA 0.146 63.320 63.100 0.123 0.000 0.768 139 P CB 0.786 32.535 31.700 0.082 0.000 0.842 140 L N 3.529 124.747 121.223 -0.008 0.000 2.342 140 L HA 0.416 4.765 4.340 0.014 0.000 0.276 140 L C 0.726 177.561 176.870 -0.059 0.000 0.997 140 L CA -0.808 53.962 54.840 -0.116 0.000 0.838 140 L CB 1.421 43.355 42.059 -0.209 0.000 1.224 140 L HN 0.254 nan 8.230 nan 0.000 0.416 141 R N 3.115 123.590 120.500 -0.042 0.000 2.296 141 R HA 0.415 4.763 4.340 0.014 0.000 0.323 141 R C -0.252 176.032 176.300 -0.026 0.000 1.067 141 R CA -0.138 55.951 56.100 -0.018 0.000 0.946 141 R CB 1.126 31.427 30.300 0.001 0.000 0.991 141 R HN 0.699 nan 8.270 nan 0.000 0.448 142 A N 4.186 126.996 122.820 -0.017 0.000 2.425 142 A HA 0.048 4.376 4.320 0.014 0.000 0.249 142 A C 0.092 177.674 177.584 -0.003 0.000 1.084 142 A CA -0.282 51.748 52.037 -0.013 0.000 0.781 142 A CB 0.398 19.395 19.000 -0.006 0.000 1.019 142 A HN 0.732 nan 8.150 nan 0.000 0.490 143 Q N 1.390 121.189 119.800 -0.002 0.000 2.297 143 Q HA 0.460 4.808 4.340 0.014 0.000 0.267 143 Q C 0.258 176.263 176.000 0.008 0.000 1.006 143 Q CA 0.620 56.425 55.803 0.005 0.000 0.896 143 Q CB 0.741 29.483 28.738 0.006 0.000 1.186 143 Q HN 0.942 nan 8.270 nan 0.000 0.392 144 A N 3.383 126.209 122.820 0.011 0.000 2.545 144 A HA 0.423 4.751 4.320 0.014 0.000 0.253 144 A C 1.140 178.733 177.584 0.015 0.000 1.074 144 A CA 0.779 52.824 52.037 0.013 0.000 0.760 144 A CB -0.744 18.265 19.000 0.014 0.000 1.005 144 A HN 1.251 nan 8.150 nan 0.000 0.506 145 G N 1.443 110.253 108.800 0.017 0.000 2.255 145 G HA2 0.282 4.250 3.960 0.014 0.000 0.196 145 G HA3 0.282 4.250 3.960 0.014 0.000 0.196 145 G C 1.623 176.535 174.900 0.020 0.000 0.998 145 G CA 0.631 45.742 45.100 0.019 0.000 0.656 145 G HN 2.888 nan 8.290 nan 0.000 0.490 146 G N -0.767 108.042 108.800 0.015 0.000 2.601 146 G HA2 -0.017 3.951 3.960 0.014 0.000 0.261 146 G HA3 -0.017 3.951 3.960 0.014 0.000 0.261 146 G C 1.650 176.554 174.900 0.007 0.000 1.289 146 G CA 2.402 47.509 45.100 0.011 0.000 0.920 146 G HN 1.883 nan 8.290 nan 0.000 0.571 147 V N -1.191 118.724 119.914 0.002 0.000 2.944 147 V HA -0.018 4.110 4.120 0.014 0.000 0.265 147 V C 2.565 178.661 176.094 0.004 0.000 1.125 147 V CA 2.760 65.056 62.300 -0.007 0.000 1.145 147 V CB -0.699 31.114 31.823 -0.016 0.000 0.725 147 V HN 0.651 nan 8.190 nan 0.000 0.510 148 L N -0.165 121.067 121.223 0.016 0.000 2.307 148 L HA 0.022 4.370 4.340 0.014 0.000 0.211 148 L C 2.613 179.492 176.870 0.016 0.000 1.099 148 L CA 1.395 56.247 54.840 0.020 0.000 0.816 148 L CB -0.593 41.484 42.059 0.030 0.000 0.952 148 L HN 0.309 nan 8.230 nan 0.000 0.455 149 T N -1.311 113.252 114.554 0.014 0.000 2.939 149 T HA 0.011 4.369 4.350 0.014 0.000 0.254 149 T C 0.867 175.573 174.700 0.011 0.000 1.041 149 T CA 0.570 62.678 62.100 0.013 0.000 1.142 149 T CB 0.159 69.034 68.868 0.013 0.000 0.874 149 T HN 0.093 nan 8.240 nan 0.000 0.452 150 R N 0.597 121.102 120.500 0.008 0.000 2.512 150 R HA 0.430 4.778 4.340 0.014 0.000 0.291 150 R C -0.409 175.889 176.300 -0.003 0.000 1.097 150 R CA -0.393 55.712 56.100 0.008 0.000 0.940 150 R CB 1.313 31.620 30.300 0.011 0.000 1.198 150 R HN 0.267 nan 8.270 nan 0.000 0.429 151 G N 2.413 111.210 108.800 -0.005 0.000 3.455 151 G HA2 0.270 4.238 3.960 0.014 0.000 0.250 151 G HA3 0.270 4.238 3.960 0.014 0.000 0.250 151 G C 0.059 174.922 174.900 -0.063 0.000 1.071 151 G CA -0.045 45.036 45.100 -0.032 0.000 1.812 151 G HN 0.587 nan 8.290 nan 0.000 0.643 152 G N -1.065 107.701 108.800 -0.057 0.000 2.454 152 G HA2 0.428 4.396 3.960 0.014 0.000 0.329 152 G HA3 0.428 4.396 3.960 0.014 0.000 0.329 152 G C 0.373 175.210 174.900 -0.105 0.000 1.177 152 G CA -0.626 44.432 45.100 -0.069 0.000 0.951 152 G HN 0.371 nan 8.290 nan 0.000 0.485 153 H N -0.110 118.918 119.070 -0.070 0.000 2.426 153 H HA -0.111 4.452 4.556 0.012 0.000 0.298 153 H C 2.701 177.990 175.328 -0.065 0.000 1.107 153 H CA 2.253 58.259 56.048 -0.069 0.000 1.298 153 H CB 0.084 29.796 29.762 -0.083 0.000 1.377 153 H HN 0.465 nan 8.280 nan 0.000 0.519 154 T N 0.446 115.024 114.554 0.040 0.000 2.595 154 T HA -0.164 4.194 4.350 0.014 0.000 0.264 154 T C 1.814 176.507 174.700 -0.011 0.000 1.058 154 T CA 1.772 63.865 62.100 -0.011 0.000 1.166 154 T CB -0.179 68.659 68.868 -0.050 0.000 0.863 154 T HN 0.398 nan 8.240 nan 0.000 0.415 155 E N 1.295 121.485 120.200 -0.017 0.000 2.077 155 E HA 0.049 4.407 4.350 0.014 0.000 0.193 155 E C 2.372 178.960 176.600 -0.020 0.000 0.989 155 E CA 1.020 57.410 56.400 -0.015 0.000 0.800 155 E CB -0.596 29.096 29.700 -0.014 0.000 0.746 155 E HN 0.473 nan 8.360 nan 0.000 0.452 156 A N 0.377 123.174 122.820 -0.038 0.000 1.892 156 A HA -0.270 4.058 4.320 0.014 0.000 0.218 156 A C 2.402 179.967 177.584 -0.031 0.000 1.188 156 A CA 2.300 54.307 52.037 -0.050 0.000 0.631 156 A CB -1.193 17.752 19.000 -0.093 0.000 0.822 156 A HN 0.286 nan 8.150 nan 0.000 0.447 157 T N 0.352 114.899 114.554 -0.013 0.000 2.746 157 T HA -0.101 4.257 4.350 0.014 0.000 0.267 157 T C 1.804 176.499 174.700 -0.009 0.000 1.039 157 T CA 1.431 63.525 62.100 -0.010 0.000 1.142 157 T CB -0.296 68.573 68.868 0.002 0.000 0.866 157 T HN 0.355 nan 8.240 nan 0.000 0.444 158 I N 1.711 122.279 120.570 -0.004 0.000 2.202 158 I HA -0.120 4.058 4.170 0.014 0.000 0.242 158 I C 2.203 178.328 176.117 0.013 0.000 1.091 158 I CA 1.420 62.724 61.300 0.007 0.000 1.368 158 I CB -1.144 36.861 38.000 0.007 0.000 1.058 158 I HN 0.198 nan 8.210 nan 0.000 0.410 159 D N 1.205 121.608 120.400 0.005 0.000 2.104 159 D HA -0.152 4.496 4.640 0.014 0.000 0.194 159 D C 2.464 178.761 176.300 -0.004 0.000 0.994 159 D CA 1.069 55.073 54.000 0.006 0.000 0.830 159 D CB -0.328 40.474 40.800 0.003 0.000 0.959 159 D HN 0.288 nan 8.370 nan 0.000 0.452 160 L N 0.069 121.279 121.223 -0.022 0.000 2.042 160 L HA -0.196 4.152 4.340 0.014 0.000 0.210 160 L C 2.501 179.392 176.870 0.035 0.000 1.076 160 L CA 0.814 55.637 54.840 -0.028 0.000 0.749 160 L CB -0.406 41.626 42.059 -0.045 0.000 0.893 160 L HN 0.072 nan 8.230 nan 0.000 0.432 161 M N -0.356 119.277 119.600 0.055 0.000 2.099 161 M HA -0.124 4.364 4.480 0.014 0.000 0.262 161 M C 2.634 179.038 176.300 0.173 0.000 1.067 161 M CA 2.347 57.732 55.300 0.141 0.000 1.124 161 M CB -1.645 31.001 32.600 0.077 0.000 1.353 161 M HN 0.455 nan 8.290 nan 0.000 0.410 162 T N -0.984 113.626 114.554 0.093 0.000 2.821 162 T HA -0.048 4.310 4.350 0.014 0.000 0.267 162 T C 2.071 176.798 174.700 0.046 0.000 1.046 162 T CA 0.912 63.055 62.100 0.071 0.000 1.139 162 T CB -0.637 68.260 68.868 0.049 0.000 0.871 162 T HN 0.303 nan 8.240 nan 0.000 0.454 163 L N 1.192 122.433 121.223 0.030 0.000 1.994 163 L HA 0.009 4.358 4.340 0.014 0.000 0.208 163 L C 3.377 180.245 176.870 -0.003 0.000 1.071 163 L CA 1.463 56.304 54.840 0.001 0.000 0.745 163 L CB -0.931 41.097 42.059 -0.051 0.000 0.892 163 L HN 0.406 nan 8.230 nan 0.000 0.431 164 A N -0.431 122.409 122.820 0.033 0.000 2.131 164 A HA -0.041 4.287 4.320 0.014 0.000 0.220 164 A C 1.739 179.264 177.584 -0.098 0.000 1.158 164 A CA 1.381 53.438 52.037 0.034 0.000 0.665 164 A CB -0.744 18.395 19.000 0.231 0.000 0.795 164 A HN 0.684 nan 8.150 nan 0.000 0.460 165 G N -3.370 105.395 108.800 -0.057 0.000 2.134 165 G HA2 -0.186 3.782 3.960 0.014 0.000 0.209 165 G HA3 -0.186 3.782 3.960 0.014 0.000 0.209 165 G C -0.069 174.728 174.900 -0.172 0.000 0.993 165 G CA 0.011 45.035 45.100 -0.126 0.000 0.669 165 G HN 0.285 nan 8.290 nan 0.000 0.519 166 F N 0.656 120.606 119.950 0.000 0.000 2.380 166 F HA 0.624 5.156 4.527 0.009 0.000 0.319 166 F C 1.304 177.108 175.800 0.007 0.000 1.113 166 F CA -0.607 57.397 58.000 0.006 0.000 1.056 166 F CB 0.694 39.698 39.000 0.008 0.000 1.289 166 F HN -0.057 nan 8.300 nan 0.000 0.515 167 K N 1.825 122.385 120.400 0.266 0.000 2.559 167 K HA -0.027 4.301 4.320 0.014 0.000 0.279 167 K C -2.105 174.570 176.600 0.125 0.000 0.967 167 K CA -0.656 55.720 56.287 0.148 0.000 1.000 167 K CB -0.018 32.554 32.500 0.120 0.000 0.890 167 K HN 0.178 nan 8.250 nan 0.000 0.501 168 P HA 0.062 nan 4.420 nan 0.000 0.246 168 P C -1.435 175.887 177.300 0.036 0.000 1.686 168 P CA 0.123 63.257 63.100 0.057 0.000 0.867 168 P CB 0.392 32.117 31.700 0.043 0.000 1.733 169 A N 0.349 123.188 122.820 0.031 0.000 2.359 169 A HA 0.765 5.093 4.320 0.014 0.000 0.303 169 A C -0.048 177.525 177.584 -0.019 0.000 1.066 169 A CA -0.619 51.424 52.037 0.010 0.000 0.730 169 A CB 1.539 20.548 19.000 0.015 0.000 1.211 169 A HN 0.233 nan 8.150 nan 0.000 0.439 170 G N 0.219 109.011 108.800 -0.013 0.000 2.718 170 G HA2 0.566 4.534 3.960 0.014 0.000 0.295 170 G HA3 0.566 4.534 3.960 0.014 0.000 0.295 170 G C -1.430 173.481 174.900 0.018 0.000 1.421 170 G CA -0.468 44.620 45.100 -0.020 0.000 0.902 170 G HN 0.875 nan 8.290 nan 0.000 0.501 171 V N 1.294 121.241 119.914 0.055 0.000 2.481 171 V HA 0.712 4.840 4.120 0.014 0.000 0.286 171 V C 0.014 176.185 176.094 0.129 0.000 1.042 171 V CA -0.418 61.936 62.300 0.090 0.000 0.928 171 V CB 0.969 32.847 31.823 0.092 0.000 0.986 171 V HN 0.926 nan 8.190 nan 0.000 0.462 172 L N 3.963 125.246 121.223 0.101 0.000 2.415 172 L HA 1.003 5.351 4.340 0.014 0.000 0.256 172 L C -0.919 175.992 176.870 0.068 0.000 1.010 172 L CA -0.898 53.992 54.840 0.083 0.000 0.826 172 L CB 1.601 43.678 42.059 0.031 0.000 1.405 172 L HN 0.714 nan 8.230 nan 0.000 0.410 173 C N 0.865 120.187 119.300 0.036 0.000 3.199 173 C HA 0.601 5.069 4.460 0.014 0.000 0.392 173 C C -0.770 174.186 174.990 -0.057 0.000 1.050 173 C CA -0.277 58.743 59.018 0.003 0.000 1.222 173 C CB 1.600 29.366 27.740 0.044 0.000 1.595 173 C HN 1.026 nan 8.230 nan 0.000 0.560 174 E N 2.181 122.320 120.200 -0.102 0.000 2.392 174 E HA 0.325 4.683 4.350 0.014 0.000 0.264 174 E C -0.479 176.052 176.600 -0.116 0.000 1.024 174 E CA 0.044 56.360 56.400 -0.140 0.000 0.903 174 E CB 0.502 30.113 29.700 -0.148 0.000 0.963 174 E HN 0.508 nan 8.360 nan 0.000 0.432 175 L N 2.950 124.091 121.223 -0.138 0.000 2.281 175 L HA 0.272 4.620 4.340 0.014 0.000 0.285 175 L C -0.715 176.064 176.870 -0.153 0.000 1.074 175 L CA 0.283 55.009 54.840 -0.191 0.000 0.817 175 L CB 0.848 42.749 42.059 -0.264 0.000 1.168 175 L HN 0.450 nan 8.230 nan 0.000 0.434 176 T N 4.125 118.600 114.554 -0.132 0.000 2.797 176 T HA 0.424 4.783 4.350 0.014 0.000 0.279 176 T C -0.074 174.588 174.700 -0.064 0.000 0.991 176 T CA -0.794 61.256 62.100 -0.084 0.000 0.979 176 T CB 0.698 69.530 68.868 -0.060 0.000 0.943 176 T HN 0.522 nan 8.240 nan 0.000 0.444 177 N N 2.381 121.054 118.700 -0.046 0.000 2.344 177 N HA 0.001 4.749 4.740 0.014 0.000 0.236 177 N C 0.621 176.132 175.510 0.001 0.000 1.279 177 N CA -0.110 52.932 53.050 -0.013 0.000 0.882 177 N CB 0.614 39.095 38.487 -0.010 0.000 1.110 177 N HN 0.560 nan 8.380 nan 0.000 0.436 178 D N 0.131 120.545 120.400 0.022 0.000 2.224 178 D HA -0.134 4.514 4.640 0.014 0.000 0.205 178 D C 1.164 177.464 176.300 0.000 0.000 0.965 178 D CA 0.917 54.924 54.000 0.011 0.000 0.852 178 D CB -0.160 40.655 40.800 0.025 0.000 0.947 178 D HN 0.623 nan 8.370 nan 0.000 0.494 179 D N -0.374 120.028 120.400 0.003 0.000 2.350 179 D HA -0.044 4.604 4.640 0.014 0.000 0.216 179 D C 1.530 177.826 176.300 -0.007 0.000 0.968 179 D CA 1.207 55.207 54.000 -0.001 0.000 0.894 179 D CB -0.150 40.651 40.800 0.002 0.000 0.909 179 D HN 0.287 nan 8.370 nan 0.000 0.520 180 G N -0.181 108.612 108.800 -0.012 0.000 2.184 180 G HA2 -0.214 3.754 3.960 0.014 0.000 0.206 180 G HA3 -0.214 3.754 3.960 0.014 0.000 0.206 180 G C 0.401 175.289 174.900 -0.020 0.000 0.995 180 G CA 0.235 45.324 45.100 -0.018 0.000 0.651 180 G HN 0.724 nan 8.290 nan 0.000 0.511 181 T N -0.609 113.935 114.554 -0.017 0.000 2.909 181 T HA 0.709 5.067 4.350 0.014 0.000 0.289 181 T C 0.596 175.279 174.700 -0.028 0.000 1.005 181 T CA -0.560 61.529 62.100 -0.018 0.000 1.084 181 T CB 1.811 70.672 68.868 -0.012 0.000 0.975 181 T HN 0.103 nan 8.240 nan 0.000 0.509 182 M N 2.314 121.896 119.600 -0.031 0.000 2.245 182 M HA 0.421 4.910 4.480 0.014 0.000 0.344 182 M C 0.607 176.883 176.300 -0.040 0.000 1.170 182 M CA -1.144 54.130 55.300 -0.043 0.000 1.135 182 M CB -0.126 32.448 32.600 -0.043 0.000 1.574 182 M HN 0.957 nan 8.290 nan 0.000 0.452 183 A N 5.341 128.127 122.820 -0.056 0.000 2.440 183 A HA 0.416 4.744 4.320 0.014 0.000 0.251 183 A C 0.310 177.877 177.584 -0.029 0.000 1.089 183 A CA -0.223 51.784 52.037 -0.049 0.000 0.779 183 A CB 0.205 19.155 19.000 -0.082 0.000 1.022 183 A HN 0.826 nan 8.150 nan 0.000 0.492 184 R N 1.288 121.780 120.500 -0.013 0.000 2.607 184 R HA 0.517 4.865 4.340 0.014 0.000 0.261 184 R C 1.531 177.836 176.300 0.007 0.000 1.051 184 R CA -0.043 56.056 56.100 -0.001 0.000 1.110 184 R CB 0.964 31.265 30.300 0.003 0.000 1.158 184 R HN 0.817 nan 8.270 nan 0.000 0.543 185 A N 2.510 125.337 122.820 0.013 0.000 1.869 185 A HA -0.153 4.175 4.320 0.014 0.000 0.218 185 A C -0.697 176.901 177.584 0.024 0.000 1.203 185 A CA 1.697 53.745 52.037 0.018 0.000 0.638 185 A CB -1.605 17.404 19.000 0.015 0.000 0.831 185 A HN 0.590 nan 8.150 nan 0.000 0.450 186 P HA -0.156 nan 4.420 nan 0.000 0.216 186 P C 1.027 178.349 177.300 0.036 0.000 1.150 186 P CA 1.739 64.853 63.100 0.024 0.000 0.843 186 P CB -0.098 31.614 31.700 0.019 0.000 0.787 187 E N -1.140 119.080 120.200 0.034 0.000 2.047 187 E HA -0.140 4.218 4.350 0.014 0.000 0.191 187 E C 2.097 178.747 176.600 0.083 0.000 0.987 187 E CA 1.297 57.725 56.400 0.047 0.000 0.799 187 E CB -1.050 28.660 29.700 0.018 0.000 0.752 187 E HN 0.194 nan 8.360 nan 0.000 0.449 188 C N 0.583 119.918 119.300 0.059 0.000 2.403 188 C HA -0.144 4.324 4.460 0.014 0.000 0.277 188 C C 2.518 177.590 174.990 0.137 0.000 1.248 188 C CA 0.467 59.541 59.018 0.093 0.000 1.762 188 C CB -0.869 26.901 27.740 0.050 0.000 2.014 188 C HN 0.378 nan 8.230 nan 0.000 0.486 189 I N 1.080 121.702 120.570 0.086 0.000 2.235 189 I HA -0.123 4.055 4.170 0.014 0.000 0.241 189 I C 2.836 178.991 176.117 0.064 0.000 1.085 189 I CA 1.309 62.646 61.300 0.062 0.000 1.378 189 I CB -0.739 37.282 38.000 0.035 0.000 1.076 189 I HN 0.236 nan 8.210 nan 0.000 0.415 190 A N 1.016 123.877 122.820 0.069 0.000 1.896 190 A HA -0.330 3.999 4.320 0.014 0.000 0.220 190 A C 2.262 179.895 177.584 0.082 0.000 1.206 190 A CA 2.171 54.245 52.037 0.062 0.000 0.647 190 A CB -1.246 17.795 19.000 0.068 0.000 0.828 190 A HN 0.488 nan 8.150 nan 0.000 0.455 191 F N 0.611 120.564 119.950 0.005 0.000 2.146 191 F HA 0.027 4.561 4.527 0.013 0.000 0.298 191 F C 2.546 178.406 175.800 0.099 0.000 1.096 191 F CA 1.204 59.226 58.000 0.037 0.000 1.275 191 F CB -0.469 38.525 39.000 -0.011 0.000 1.008 191 F HN 0.255 nan 8.300 nan 0.000 0.480 192 A N 0.350 123.213 122.820 0.073 0.000 1.908 192 A HA -0.079 4.249 4.320 0.014 0.000 0.218 192 A C 2.484 180.016 177.584 -0.085 0.000 1.181 192 A CA 1.717 53.743 52.037 -0.018 0.000 0.627 192 A CB -1.839 17.184 19.000 0.037 0.000 0.818 192 A HN 0.510 nan 8.150 nan 0.000 0.445 193 G N -0.964 107.798 108.800 -0.064 0.000 2.422 193 G HA2 -0.210 3.758 3.960 0.014 0.000 0.218 193 G HA3 -0.210 3.758 3.960 0.014 0.000 0.218 193 G C 1.464 176.275 174.900 -0.148 0.000 1.146 193 G CA 0.941 45.994 45.100 -0.078 0.000 0.769 193 G HN 0.648 nan 8.290 nan 0.000 0.547 194 Q N -0.304 119.355 119.800 -0.234 0.000 2.444 194 Q HA 0.086 4.435 4.340 0.014 0.000 0.206 194 Q C 0.340 175.901 176.000 -0.731 0.000 0.948 194 Q CA 0.328 55.880 55.803 -0.417 0.000 0.946 194 Q CB 0.224 28.704 28.738 -0.429 0.000 1.027 194 Q HN 0.604 nan 8.270 nan 0.000 0.513 195 H N -0.923 117.966 119.070 -0.302 0.000 2.885 195 H HA 0.135 4.699 4.556 0.014 0.000 0.237 195 H C -0.461 174.783 175.328 -0.141 0.000 1.229 195 H CA -0.270 55.632 56.048 -0.244 0.000 0.947 195 H CB 0.111 29.648 29.762 -0.376 0.000 2.223 195 H HN 0.323 nan 8.280 nan 0.000 0.628 196 N N 1.424 120.092 118.700 -0.054 0.000 2.710 196 N HA -0.174 4.574 4.740 0.014 0.000 0.249 196 N C -0.610 174.883 175.510 -0.028 0.000 1.059 196 N CA 0.146 53.176 53.050 -0.033 0.000 0.720 196 N CB -0.406 38.073 38.487 -0.013 0.000 0.983 196 N HN 0.374 nan 8.380 nan 0.000 0.544 197 M N 0.959 120.532 119.600 -0.045 0.000 2.209 197 M HA 0.383 4.871 4.480 0.014 0.000 0.355 197 M C 0.459 176.725 176.300 -0.057 0.000 1.171 197 M CA -0.384 54.877 55.300 -0.066 0.000 1.069 197 M CB 1.611 34.165 32.600 -0.077 0.000 1.622 197 M HN 0.151 nan 8.290 nan 0.000 0.459 198 A N 3.746 126.526 122.820 -0.066 0.000 2.450 198 A HA 0.489 4.817 4.320 0.014 0.000 0.255 198 A C -0.224 177.330 177.584 -0.050 0.000 1.096 198 A CA -0.500 51.505 52.037 -0.052 0.000 0.778 198 A CB 0.078 19.046 19.000 -0.053 0.000 1.031 198 A HN 0.656 nan 8.150 nan 0.000 0.494 199 V N 3.643 123.538 119.914 -0.032 0.000 2.439 199 V HA 0.553 4.681 4.120 0.014 0.000 0.282 199 V C 0.286 176.362 176.094 -0.031 0.000 1.039 199 V CA -0.260 62.027 62.300 -0.023 0.000 0.913 199 V CB 0.962 32.781 31.823 -0.007 0.000 0.983 199 V HN 0.781 nan 8.190 nan 0.000 0.460 200 V N 3.878 123.771 119.914 -0.036 0.000 3.181 200 V HA 0.862 4.990 4.120 0.014 0.000 0.308 200 V C -0.275 175.791 176.094 -0.047 0.000 1.214 200 V CA -0.012 62.260 62.300 -0.048 0.000 1.053 200 V CB 3.135 34.917 31.823 -0.068 0.000 1.069 200 V HN 1.072 nan 8.190 nan 0.000 0.441 201 T N 0.656 115.174 114.554 -0.059 0.000 2.907 201 T HA 0.527 4.885 4.350 0.014 0.000 0.292 201 T C 0.973 175.622 174.700 -0.085 0.000 1.043 201 T CA -0.517 61.543 62.100 -0.066 0.000 1.003 201 T CB 1.483 70.319 68.868 -0.053 0.000 1.084 201 T HN 0.486 nan 8.240 nan 0.000 0.483 202 I N 0.790 121.295 120.570 -0.109 0.000 2.361 202 I HA -0.121 4.057 4.170 0.014 0.000 0.251 202 I C 2.636 178.708 176.117 -0.076 0.000 1.133 202 I CA 1.218 62.450 61.300 -0.112 0.000 1.413 202 I CB -0.327 37.575 38.000 -0.162 0.000 1.073 202 I HN 0.797 nan 8.210 nan 0.000 0.424 203 E N 0.986 121.145 120.200 -0.069 0.000 2.051 203 E HA -0.233 4.125 4.350 0.014 0.000 0.192 203 E C 1.703 178.262 176.600 -0.068 0.000 0.991 203 E CA 1.395 57.761 56.400 -0.057 0.000 0.799 203 E CB -0.141 29.529 29.700 -0.050 0.000 0.748 203 E HN 0.472 nan 8.360 nan 0.000 0.449 204 D N 0.846 121.198 120.400 -0.080 0.000 2.133 204 D HA -0.171 4.477 4.640 0.014 0.000 0.195 204 D C 1.991 178.247 176.300 -0.072 0.000 0.997 204 D CA 0.758 54.695 54.000 -0.104 0.000 0.840 204 D CB -0.258 40.486 40.800 -0.093 0.000 0.947 204 D HN 0.067 nan 8.370 nan 0.000 0.452 205 L N 0.319 121.511 121.223 -0.051 0.000 2.056 205 L HA -0.094 4.254 4.340 0.014 0.000 0.207 205 L C 2.280 179.181 176.870 0.053 0.000 1.078 205 L CA 1.054 55.887 54.840 -0.012 0.000 0.749 205 L CB -0.306 41.721 42.059 -0.052 0.000 0.901 205 L HN -0.137 nan 8.230 nan 0.000 0.433 206 V N -0.112 119.809 119.914 0.012 0.000 2.295 206 V HA -0.327 3.801 4.120 0.014 0.000 0.246 206 V C 2.751 178.873 176.094 0.047 0.000 1.049 206 V CA 1.742 64.058 62.300 0.028 0.000 1.024 206 V CB -1.059 30.763 31.823 -0.001 0.000 0.648 206 V HN 0.609 nan 8.190 nan 0.000 0.447 207 A N -1.034 121.782 122.820 -0.007 0.000 1.865 207 A HA -0.314 4.015 4.320 0.014 0.000 0.217 207 A C 2.153 179.757 177.584 0.034 0.000 1.191 207 A CA 2.324 54.333 52.037 -0.047 0.000 0.623 207 A CB -0.968 17.909 19.000 -0.206 0.000 0.826 207 A HN 0.649 nan 8.150 nan 0.000 0.444 208 Y N 0.472 120.708 120.300 -0.107 0.000 2.114 208 Y HA -0.282 4.275 4.550 0.011 0.000 0.282 208 Y C 2.605 178.736 175.900 0.385 0.000 1.165 208 Y CA 2.399 60.620 58.100 0.201 0.000 1.148 208 Y CB -0.234 38.281 38.460 0.091 0.000 0.972 208 Y HN 0.249 nan 8.280 nan 0.000 0.504 209 R N -0.330 120.403 120.500 0.387 0.000 2.062 209 R HA -0.161 4.187 4.340 0.014 0.000 0.229 209 R C 2.356 178.765 176.300 0.183 0.000 1.128 209 R CA 1.597 57.868 56.100 0.284 0.000 0.960 209 R CB -0.380 30.037 30.300 0.196 0.000 0.855 209 R HN 0.519 nan 8.270 nan 0.000 0.432 210 Q N 0.324 120.207 119.800 0.139 0.000 2.029 210 Q HA -0.249 4.099 4.340 0.014 0.000 0.209 210 Q C 2.228 178.269 176.000 0.068 0.000 0.999 210 Q CA 1.964 57.820 55.803 0.089 0.000 0.857 210 Q CB -0.376 28.405 28.738 0.071 0.000 0.926 210 Q HN 0.349 nan 8.270 nan 0.000 0.415 211 A N 1.844 124.716 122.820 0.087 0.000 1.859 211 A HA -0.199 4.129 4.320 0.014 0.000 0.218 211 A C 1.132 178.613 177.584 -0.172 0.000 1.242 211 A CA 1.447 53.445 52.037 -0.066 0.000 0.661 211 A CB -1.307 17.627 19.000 -0.110 0.000 0.842 211 A HN 0.396 nan 8.150 nan 0.000 0.455 212 H N 0.000 119.009 119.070 -0.101 0.000 2.539 212 H HA 0.000 4.564 4.556 0.013 0.000 0.296 212 H CA 0.000 55.993 56.048 -0.092 0.000 1.023 212 H CB 0.000 29.684 29.762 -0.129 0.000 1.292 212 H HN 0.000 nan 8.280 nan 0.000 0.496