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 2grj_1_C DATA FIRST_RESID -2 DATA SEQUENCE HHHXVIGVTG KIGTGKSTVC EILKNKYGAH VVNVDRIGHE VLEEVKEKLV DATA SEQUENCE ELFGGSVLED GKVNRKKLAG IVFESRENLK KLELLVHPLX KKRVQEIINK DATA SEQUENCE TSGLIVIEAA LLKRXGLDQL CDHVITVVAS RETILKRNRE ADRRLKFQED DATA SEQUENCE IVPQGIVVAN NSTLEDLEKK VEEVXKLVW 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 174.971 175.328 -0.596 0.000 0.993 -2 H CA 0.000 55.826 56.048 -0.369 0.000 1.023 -2 H CB 0.000 29.656 29.762 -0.177 0.000 1.292 -1 H N 4.060 123.026 119.070 -0.173 0.000 2.620 -1 H HA 0.266 4.824 4.556 0.003 0.000 0.313 -1 H C 0.633 175.918 175.328 -0.071 0.000 1.075 -1 H CA 0.170 56.109 56.048 -0.181 0.000 1.397 -1 H CB 1.257 30.976 29.762 -0.071 0.000 1.446 -1 H HN 0.722 nan 8.280 nan 0.000 0.493 3 I N 3.445 123.988 120.570 -0.044 0.000 2.418 3 I HA 0.658 4.830 4.170 0.003 0.000 0.287 3 I C 0.818 176.912 176.117 -0.038 0.000 1.008 3 I CA -0.450 60.837 61.300 -0.021 0.000 1.104 3 I CB 2.121 40.088 38.000 -0.055 0.000 1.264 3 I HN 0.759 nan 8.210 nan 0.000 0.438 4 G N 5.398 114.185 108.800 -0.021 0.000 2.372 4 G HA2 0.517 4.479 3.960 0.003 0.000 0.283 4 G HA3 0.517 4.479 3.960 0.003 0.000 0.283 4 G C -0.688 174.195 174.900 -0.029 0.000 1.177 4 G CA -0.229 44.854 45.100 -0.030 0.000 0.842 4 G HN 0.347 nan 8.290 nan 0.000 0.503 5 V N 1.906 121.798 119.914 -0.035 0.000 2.376 5 V HA 0.589 4.711 4.120 0.003 0.000 0.287 5 V C 0.347 176.424 176.094 -0.028 0.000 1.015 5 V CA -0.437 61.843 62.300 -0.034 0.000 0.834 5 V CB 1.113 32.910 31.823 -0.042 0.000 1.001 5 V HN 0.918 nan 8.190 nan 0.000 0.428 6 T N 2.896 117.437 114.554 -0.021 0.000 2.693 6 T HA 0.950 5.302 4.350 0.003 0.000 0.278 6 T C -0.244 174.449 174.700 -0.012 0.000 0.994 6 T CA 0.209 62.299 62.100 -0.017 0.000 1.033 6 T CB 1.898 70.756 68.868 -0.015 0.000 1.342 6 T HN 1.569 nan 8.240 nan 0.000 0.538 7 G N 1.075 109.871 108.800 -0.007 0.000 2.334 7 G HA2 0.158 4.120 3.960 0.003 0.000 0.566 7 G HA3 0.158 4.120 3.960 0.003 0.000 0.566 7 G C -1.365 173.534 174.900 -0.000 0.000 1.413 7 G CA -0.899 44.198 45.100 -0.004 0.000 0.993 7 G HN 0.780 nan 8.290 nan 0.000 0.642 8 K N -0.275 120.125 120.400 0.000 0.000 2.230 8 K HA 0.331 4.652 4.320 0.003 0.000 0.253 8 K C 1.176 177.775 176.600 -0.002 0.000 1.008 8 K CA -0.324 55.964 56.287 0.002 0.000 0.910 8 K CB 1.171 33.670 32.500 -0.002 0.000 0.994 8 K HN 0.582 nan 8.250 nan 0.000 0.495 9 I N 0.895 121.463 120.570 -0.004 0.000 2.845 9 I HA -0.158 4.014 4.170 0.003 0.000 0.296 9 I C 1.067 177.177 176.117 -0.012 0.000 1.216 9 I CA 1.637 62.931 61.300 -0.009 0.000 1.438 9 I CB -0.007 37.980 38.000 -0.022 0.000 1.342 9 I HN 0.950 nan 8.210 nan 0.000 0.577 10 G N 3.474 112.268 108.800 -0.010 0.000 2.184 10 G HA2 -0.379 3.583 3.960 0.003 0.000 0.264 10 G HA3 -0.379 3.583 3.960 0.003 0.000 0.264 10 G C 0.764 175.658 174.900 -0.009 0.000 0.975 10 G CA 0.861 45.955 45.100 -0.010 0.000 0.642 10 G HN 0.911 nan 8.290 nan 0.000 0.536 11 T N -2.908 111.641 114.554 -0.008 0.000 2.942 11 T HA 0.398 4.750 4.350 0.003 0.000 0.265 11 T C 2.170 176.866 174.700 -0.008 0.000 1.062 11 T CA 1.917 64.012 62.100 -0.008 0.000 1.139 11 T CB 0.218 69.082 68.868 -0.008 0.000 0.883 11 T HN 2.104 nan 8.240 nan 0.000 0.468 12 G N 0.701 109.496 108.800 -0.008 0.000 2.240 12 G HA2 -0.104 3.857 3.960 0.003 0.000 0.181 12 G HA3 -0.104 3.857 3.960 0.003 0.000 0.181 12 G C 0.669 175.563 174.900 -0.011 0.000 1.028 12 G CA 0.126 45.221 45.100 -0.008 0.000 0.760 12 G HN 0.432 nan 8.290 nan 0.000 0.508 13 K N 0.751 121.144 120.400 -0.012 0.000 2.020 13 K HA -0.096 4.225 4.320 0.003 0.000 0.212 13 K C 2.585 179.174 176.600 -0.018 0.000 1.050 13 K CA 1.866 58.143 56.287 -0.017 0.000 0.929 13 K CB -0.270 32.220 32.500 -0.017 0.000 0.714 13 K HN 0.254 nan 8.250 nan 0.000 0.443 14 S N 0.444 116.136 115.700 -0.014 0.000 2.383 14 S HA -0.141 4.331 4.470 0.003 0.000 0.229 14 S C 2.039 176.632 174.600 -0.012 0.000 1.030 14 S CA 1.830 60.022 58.200 -0.014 0.000 1.002 14 S CB -0.377 62.818 63.200 -0.008 0.000 0.829 14 S HN 0.379 nan 8.310 nan 0.000 0.467 15 T N 1.845 116.394 114.554 -0.008 0.000 2.737 15 T HA -0.025 4.327 4.350 0.003 0.000 0.265 15 T C 1.974 176.672 174.700 -0.003 0.000 1.038 15 T CA 1.120 63.217 62.100 -0.004 0.000 1.144 15 T CB -0.470 68.397 68.868 -0.002 0.000 0.866 15 T HN 0.182 nan 8.240 nan 0.000 0.434 16 V N 1.236 121.145 119.914 -0.009 0.000 2.287 16 V HA -0.243 3.878 4.120 0.003 0.000 0.248 16 V C 2.883 178.966 176.094 -0.018 0.000 1.053 16 V CA 1.590 63.881 62.300 -0.014 0.000 1.027 16 V CB -0.842 30.965 31.823 -0.027 0.000 0.646 16 V HN 0.612 nan 8.190 nan 0.000 0.447 17 C N -0.694 118.591 119.300 -0.025 0.000 2.429 17 C HA -0.126 4.335 4.460 0.003 0.000 0.277 17 C C 2.759 177.738 174.990 -0.018 0.000 1.262 17 C CA 0.643 59.642 59.018 -0.032 0.000 1.733 17 C CB -1.009 26.707 27.740 -0.039 0.000 2.010 17 C HN 0.556 nan 8.230 nan 0.000 0.483 18 E N 0.854 121.048 120.200 -0.010 0.000 2.085 18 E HA -0.143 4.209 4.350 0.003 0.000 0.194 18 E C 1.908 178.520 176.600 0.019 0.000 0.994 18 E CA 1.245 57.644 56.400 -0.001 0.000 0.801 18 E CB -0.372 29.328 29.700 -0.000 0.000 0.743 18 E HN 0.651 nan 8.360 nan 0.000 0.453 19 I N 0.509 121.099 120.570 0.032 0.000 2.142 19 I HA -0.289 3.882 4.170 0.003 0.000 0.240 19 I C 2.493 178.691 176.117 0.136 0.000 1.078 19 I CA 0.806 62.151 61.300 0.075 0.000 1.343 19 I CB -0.353 37.696 38.000 0.081 0.000 1.046 19 I HN 0.055 nan 8.210 nan 0.000 0.405 20 L N 0.732 122.012 121.223 0.095 0.000 2.043 20 L HA -0.288 4.054 4.340 0.003 0.000 0.212 20 L C 2.678 179.608 176.870 0.100 0.000 1.075 20 L CA 1.692 56.591 54.840 0.099 0.000 0.752 20 L CB -0.696 41.328 42.059 -0.058 0.000 0.891 20 L HN 0.300 nan 8.230 nan 0.000 0.432 21 K N 0.050 120.472 120.400 0.038 0.000 2.025 21 K HA -0.162 4.159 4.320 0.003 0.000 0.207 21 K C 1.884 178.503 176.600 0.033 0.000 1.049 21 K CA 1.570 57.868 56.287 0.019 0.000 0.933 21 K CB 0.039 32.530 32.500 -0.015 0.000 0.714 21 K HN 0.295 nan 8.250 nan 0.000 0.438 22 N N 0.612 119.331 118.700 0.032 0.000 2.250 22 N HA -0.075 4.667 4.740 0.003 0.000 0.181 22 N C 1.575 177.080 175.510 -0.008 0.000 1.017 22 N CA 0.874 53.932 53.050 0.013 0.000 0.866 22 N CB 0.096 38.588 38.487 0.008 0.000 0.985 22 N HN 0.161 nan 8.380 nan 0.000 0.429 23 K N -0.175 120.220 120.400 -0.008 0.000 2.168 23 K HA 0.099 4.421 4.320 0.003 0.000 0.201 23 K C 0.911 177.322 176.600 -0.315 0.000 1.049 23 K CA 0.652 56.826 56.287 -0.188 0.000 0.974 23 K CB 0.076 32.413 32.500 -0.271 0.000 0.792 23 K HN 0.237 nan 8.250 nan 0.000 0.463 24 Y N -0.374 119.938 120.300 0.020 0.000 2.467 24 Y HA 0.205 4.757 4.550 0.003 0.000 0.250 24 Y C 1.126 177.045 175.900 0.031 0.000 1.155 24 Y CA 0.281 58.405 58.100 0.040 0.000 1.249 24 Y CB 0.909 39.340 38.460 -0.049 0.000 1.146 24 Y HN 0.260 nan 8.280 nan 0.000 0.524 25 G N 0.662 109.533 108.800 0.118 0.000 2.143 25 G HA2 -0.231 3.730 3.960 0.003 0.000 0.248 25 G HA3 -0.231 3.730 3.960 0.003 0.000 0.248 25 G C 0.398 175.335 174.900 0.061 0.000 0.991 25 G CA -0.019 45.136 45.100 0.092 0.000 0.689 25 G HN 0.615 nan 8.290 nan 0.000 0.522 26 A N -0.324 122.507 122.820 0.019 0.000 2.483 26 A HA 0.521 4.843 4.320 0.003 0.000 0.238 26 A C 0.287 177.889 177.584 0.031 0.000 1.070 26 A CA 0.597 52.619 52.037 -0.026 0.000 0.770 26 A CB 0.181 19.135 19.000 -0.076 0.000 1.008 26 A HN 1.172 nan 8.150 nan 0.000 0.497 27 H N 1.489 120.535 119.070 -0.039 0.000 2.705 27 H HA 0.455 5.013 4.556 0.003 0.000 0.291 27 H C -0.728 174.574 175.328 -0.042 0.000 1.085 27 H CA -0.137 55.896 56.048 -0.024 0.000 1.357 27 H CB 0.513 30.269 29.762 -0.009 0.000 1.419 27 H HN 0.314 nan 8.280 nan 0.000 0.462 28 V N 7.012 126.786 119.914 -0.234 0.000 2.385 28 V HA 0.084 4.206 4.120 0.003 0.000 0.269 28 V C -0.159 175.848 176.094 -0.144 0.000 1.043 28 V CA -0.691 61.525 62.300 -0.140 0.000 0.906 28 V CB 1.220 32.967 31.823 -0.126 0.000 0.995 28 V HN 0.565 nan 8.190 nan 0.000 0.467 29 V N 5.233 125.123 119.914 -0.040 0.000 2.339 29 V HA 0.208 4.330 4.120 0.003 0.000 0.261 29 V C 0.597 176.662 176.094 -0.048 0.000 1.058 29 V CA -0.508 61.780 62.300 -0.020 0.000 0.897 29 V CB 0.839 32.670 31.823 0.015 0.000 1.052 29 V HN 0.850 nan 8.190 nan 0.000 0.480 30 N N 4.691 123.354 118.700 -0.062 0.000 2.421 30 N HA 0.078 4.820 4.740 0.003 0.000 0.260 30 N C 0.846 176.308 175.510 -0.080 0.000 1.173 30 N CA 0.124 53.134 53.050 -0.068 0.000 0.960 30 N CB 1.535 39.981 38.487 -0.069 0.000 1.273 30 N HN 0.373 nan 8.380 nan 0.000 0.497 31 V N 2.693 122.563 119.914 -0.074 0.000 2.626 31 V HA -0.164 3.957 4.120 0.003 0.000 0.252 31 V C 1.415 177.438 176.094 -0.118 0.000 1.067 31 V CA 1.238 63.490 62.300 -0.080 0.000 1.081 31 V CB -0.312 31.471 31.823 -0.066 0.000 0.686 31 V HN 0.542 nan 8.190 nan 0.000 0.468 32 D N 0.273 120.587 120.400 -0.144 0.000 2.092 32 D HA -0.133 4.509 4.640 0.003 0.000 0.193 32 D C 2.497 178.422 176.300 -0.624 0.000 0.994 32 D CA 1.228 55.070 54.000 -0.263 0.000 0.828 32 D CB -0.270 40.432 40.800 -0.163 0.000 0.963 32 D HN 0.192 nan 8.370 nan 0.000 0.450 33 R N 0.047 120.274 120.500 -0.454 0.000 2.091 33 R HA -0.048 4.294 4.340 0.003 0.000 0.238 33 R C 2.598 178.755 176.300 -0.238 0.000 1.136 33 R CA 0.658 56.530 56.100 -0.379 0.000 0.959 33 R CB -1.132 29.107 30.300 -0.102 0.000 0.856 33 R HN 0.405 nan 8.270 nan 0.000 0.437 34 I N -0.246 120.230 120.570 -0.157 0.000 2.226 34 I HA -0.156 4.016 4.170 0.003 0.000 0.245 34 I C 2.785 178.865 176.117 -0.061 0.000 1.100 34 I CA 1.632 62.887 61.300 -0.074 0.000 1.374 34 I CB -0.735 37.236 38.000 -0.049 0.000 1.057 34 I HN 0.449 nan 8.210 nan 0.000 0.413 35 G N -0.003 108.732 108.800 -0.108 0.000 2.476 35 G HA2 -0.286 3.676 3.960 0.003 0.000 0.218 35 G HA3 -0.286 3.676 3.960 0.003 0.000 0.218 35 G C 1.368 176.293 174.900 0.041 0.000 1.164 35 G CA 1.132 46.209 45.100 -0.037 0.000 0.768 35 G HN 0.494 nan 8.290 nan 0.000 0.560 36 H N 0.183 119.261 119.070 0.013 0.000 2.387 36 H HA 0.003 4.561 4.556 0.003 0.000 0.299 36 H C 2.624 177.955 175.328 0.005 0.000 1.090 36 H CA 1.209 57.260 56.048 0.005 0.000 1.332 36 H CB 0.166 29.930 29.762 0.004 0.000 1.386 36 H HN 0.432 nan 8.280 nan 0.000 0.516 37 E N 0.392 120.660 120.200 0.112 0.000 2.107 37 E HA -0.097 4.255 4.350 0.003 0.000 0.191 37 E C 2.321 178.948 176.600 0.046 0.000 0.982 37 E CA 0.789 57.227 56.400 0.064 0.000 0.809 37 E CB 0.138 29.861 29.700 0.039 0.000 0.756 37 E HN 0.167 nan 8.360 nan 0.000 0.459 38 V N 1.385 121.324 119.914 0.041 0.000 2.427 38 V HA -0.239 3.883 4.120 0.003 0.000 0.248 38 V C 2.225 178.340 176.094 0.036 0.000 1.051 38 V CA 1.306 63.627 62.300 0.034 0.000 1.048 38 V CB -0.363 31.479 31.823 0.032 0.000 0.666 38 V HN 0.301 nan 8.190 nan 0.000 0.456 39 L N -0.283 120.968 121.223 0.047 0.000 2.013 39 L HA -0.212 4.130 4.340 0.003 0.000 0.212 39 L C 2.755 179.642 176.870 0.028 0.000 1.073 39 L CA 1.661 56.523 54.840 0.037 0.000 0.753 39 L CB -0.645 41.440 42.059 0.043 0.000 0.890 39 L HN 0.372 nan 8.230 nan 0.000 0.432 40 E N 0.000 120.218 120.200 0.031 0.000 2.204 40 E HA -0.209 4.142 4.350 0.003 0.000 0.195 40 E C 2.223 178.833 176.600 0.018 0.000 0.990 40 E CA 1.478 57.891 56.400 0.021 0.000 0.821 40 E CB -0.129 29.584 29.700 0.022 0.000 0.750 40 E HN 0.662 nan 8.360 nan 0.000 0.477 41 E N 0.861 121.073 120.200 0.020 0.000 2.347 41 E HA -0.033 4.319 4.350 0.003 0.000 0.196 41 E C 1.824 178.432 176.600 0.013 0.000 1.008 41 E CA 1.113 57.522 56.400 0.015 0.000 0.852 41 E CB -0.430 29.279 29.700 0.015 0.000 0.783 41 E HN 0.184 nan 8.360 nan 0.000 0.505 42 V N -3.116 116.807 119.914 0.016 0.000 3.006 42 V HA 0.367 4.489 4.120 0.003 0.000 0.357 42 V C 1.463 177.567 176.094 0.018 0.000 1.377 42 V CA -0.172 62.137 62.300 0.014 0.000 1.198 42 V CB 0.275 32.107 31.823 0.015 0.000 1.216 42 V HN 0.242 nan 8.190 nan 0.000 0.520 43 K N 1.354 121.764 120.400 0.016 0.000 2.052 43 K HA -0.285 4.037 4.320 0.003 0.000 0.215 43 K C 2.400 179.010 176.600 0.017 0.000 1.053 43 K CA 2.978 59.276 56.287 0.017 0.000 0.934 43 K CB -0.189 32.318 32.500 0.011 0.000 0.717 43 K HN 0.793 nan 8.250 nan 0.000 0.450 44 E N 1.589 121.794 120.200 0.008 0.000 2.077 44 E HA -0.219 4.133 4.350 0.003 0.000 0.193 44 E C 1.827 178.425 176.600 -0.003 0.000 0.989 44 E CA 1.810 58.211 56.400 0.002 0.000 0.800 44 E CB -0.396 29.303 29.700 -0.003 0.000 0.746 44 E HN 0.383 nan 8.360 nan 0.000 0.452 45 K N -0.551 119.846 120.400 -0.004 0.000 2.097 45 K HA 0.124 4.446 4.320 0.003 0.000 0.205 45 K C 2.334 178.925 176.600 -0.016 0.000 1.050 45 K CA 0.936 57.212 56.287 -0.019 0.000 0.938 45 K CB -0.198 32.291 32.500 -0.019 0.000 0.718 45 K HN 0.297 nan 8.250 nan 0.000 0.442 46 L N 0.418 121.662 121.223 0.034 0.000 2.012 46 L HA -0.230 4.112 4.340 0.003 0.000 0.210 46 L C 2.227 179.162 176.870 0.108 0.000 1.073 46 L CA 1.130 56.043 54.840 0.122 0.000 0.748 46 L CB -0.375 41.766 42.059 0.136 0.000 0.891 46 L HN 0.039 nan 8.230 nan 0.000 0.431 47 V N 0.180 120.127 119.914 0.054 0.000 2.295 47 V HA -0.300 3.821 4.120 0.003 0.000 0.246 47 V C 2.996 179.088 176.094 -0.003 0.000 1.049 47 V CA 2.307 64.630 62.300 0.038 0.000 1.024 47 V CB -1.053 30.782 31.823 0.019 0.000 0.648 47 V HN 0.644 nan 8.190 nan 0.000 0.447 48 E N -0.266 119.913 120.200 -0.034 0.000 2.153 48 E HA -0.202 4.149 4.350 0.003 0.000 0.194 48 E C 2.029 178.544 176.600 -0.142 0.000 0.988 48 E CA 1.761 58.119 56.400 -0.070 0.000 0.811 48 E CB -0.510 29.151 29.700 -0.064 0.000 0.746 48 E HN 0.639 nan 8.360 nan 0.000 0.466 49 L N -2.269 118.814 121.223 -0.233 0.000 2.102 49 L HA 0.133 4.475 4.340 0.003 0.000 0.202 49 L C 1.819 178.317 176.870 -0.621 0.000 1.076 49 L CA 1.046 55.565 54.840 -0.535 0.000 0.761 49 L CB 0.131 41.663 42.059 -0.879 0.000 0.921 49 L HN 0.345 nan 8.230 nan 0.000 0.444 50 F N -0.694 119.230 119.950 -0.043 0.000 2.706 50 F HA 0.447 4.975 4.527 0.001 0.000 0.313 50 F C 1.113 176.892 175.800 -0.035 0.000 1.096 50 F CA 0.067 58.041 58.000 -0.044 0.000 1.219 50 F CB 0.235 39.200 39.000 -0.058 0.000 1.051 50 F HN 0.062 nan 8.300 nan 0.000 0.568 51 G N 0.319 109.178 108.800 0.099 0.000 2.756 51 G HA2 -0.048 3.913 3.960 0.003 0.000 0.678 51 G HA3 -0.048 3.913 3.960 0.003 0.000 0.678 51 G C 0.932 175.867 174.900 0.058 0.000 1.349 51 G CA -0.552 44.584 45.100 0.060 0.000 0.847 51 G HN 0.492 nan 8.290 nan 0.000 0.548 52 G N -0.432 108.387 108.800 0.032 0.000 2.509 52 G HA2 0.178 4.140 3.960 0.003 0.000 0.218 52 G HA3 0.178 4.140 3.960 0.003 0.000 0.218 52 G C 2.128 177.039 174.900 0.018 0.000 1.124 52 G CA 1.828 46.942 45.100 0.022 0.000 0.776 52 G HN 1.989 nan 8.290 nan 0.000 0.547 53 S N 0.822 116.535 115.700 0.021 0.000 2.419 53 S HA -0.176 4.296 4.470 0.003 0.000 0.235 53 S C 2.168 176.765 174.600 -0.006 0.000 1.019 53 S CA 1.299 59.504 58.200 0.007 0.000 0.982 53 S CB -0.707 62.498 63.200 0.009 0.000 0.789 53 S HN 0.744 nan 8.310 nan 0.000 0.490 54 V N -0.866 119.049 119.914 0.001 0.000 3.590 54 V HA 0.405 4.527 4.120 0.003 0.000 0.272 54 V C 0.242 176.324 176.094 -0.021 0.000 1.233 54 V CA 0.073 62.358 62.300 -0.026 0.000 1.182 54 V CB -1.418 30.391 31.823 -0.023 0.000 0.901 54 V HN 0.456 nan 8.190 nan 0.000 0.485 55 L N -1.368 119.849 121.223 -0.011 0.000 2.250 55 L HA 0.657 4.999 4.340 0.003 0.000 0.252 55 L C 0.944 177.807 176.870 -0.012 0.000 1.054 55 L CA -0.556 54.278 54.840 -0.011 0.000 0.856 55 L CB 1.981 44.039 42.059 -0.002 0.000 1.443 55 L HN -0.027 nan 8.230 nan 0.000 0.427 56 E N -0.440 119.753 120.200 -0.011 0.000 3.249 56 E HA 0.078 4.429 4.350 0.003 0.000 0.184 56 E C 0.704 177.300 176.600 -0.008 0.000 1.163 56 E CA 1.159 57.552 56.400 -0.011 0.000 1.353 56 E CB 0.607 30.298 29.700 -0.015 0.000 1.466 56 E HN 0.843 nan 8.360 nan 0.000 0.502 57 D N -0.710 119.686 120.400 -0.007 0.000 3.154 57 D HA 0.189 4.831 4.640 0.003 0.000 0.278 57 D C 1.608 177.906 176.300 -0.004 0.000 1.460 57 D CA 0.633 54.630 54.000 -0.005 0.000 1.114 57 D CB -0.772 40.026 40.800 -0.005 0.000 1.151 57 D HN 0.195 nan 8.370 nan 0.000 0.376 58 G N -0.395 108.402 108.800 -0.005 0.000 2.599 58 G HA2 0.402 4.363 3.960 0.003 0.000 0.210 58 G HA3 0.402 4.363 3.960 0.003 0.000 0.210 58 G C 1.421 176.319 174.900 -0.004 0.000 1.177 58 G CA 1.527 46.625 45.100 -0.003 0.000 0.835 58 G HN 0.844 nan 8.290 nan 0.000 0.575 59 K N 0.282 120.678 120.400 -0.007 0.000 2.132 59 K HA 0.605 4.927 4.320 0.003 0.000 0.240 59 K C 0.106 176.699 176.600 -0.012 0.000 1.036 59 K CA -0.355 55.927 56.287 -0.009 0.000 0.888 59 K CB -0.124 32.368 32.500 -0.014 0.000 1.071 59 K HN 0.216 nan 8.250 nan 0.000 0.502 60 V N 2.119 122.025 119.914 -0.014 0.000 2.614 60 V HA 0.138 4.259 4.120 0.003 0.000 0.291 60 V C 0.364 176.435 176.094 -0.038 0.000 1.049 60 V CA -0.705 61.582 62.300 -0.021 0.000 1.038 60 V CB 1.268 33.081 31.823 -0.017 0.000 0.980 60 V HN 0.907 nan 8.190 nan 0.000 0.481 61 N N 4.695 123.368 118.700 -0.046 0.000 2.501 61 N HA 0.260 5.001 4.740 0.003 0.000 0.245 61 N C 1.009 176.475 175.510 -0.074 0.000 0.974 61 N CA -0.506 52.511 53.050 -0.055 0.000 0.941 61 N CB 1.068 39.529 38.487 -0.044 0.000 1.122 61 N HN 0.544 nan 8.380 nan 0.000 0.507 62 R N 1.381 121.830 120.500 -0.085 0.000 2.148 62 R HA -0.093 4.248 4.340 0.003 0.000 0.227 62 R C 1.634 177.890 176.300 -0.074 0.000 1.103 62 R CA 0.895 56.939 56.100 -0.093 0.000 0.983 62 R CB 0.072 30.299 30.300 -0.122 0.000 0.874 62 R HN 0.339 nan 8.270 nan 0.000 0.451 63 K N 1.114 121.479 120.400 -0.057 0.000 2.002 63 K HA -0.099 4.223 4.320 0.003 0.000 0.209 63 K C 2.013 178.586 176.600 -0.046 0.000 1.048 63 K CA 1.375 57.641 56.287 -0.035 0.000 0.930 63 K CB -0.183 32.301 32.500 -0.027 0.000 0.714 63 K HN 0.327 nan 8.250 nan 0.000 0.438 64 K N 0.021 120.386 120.400 -0.059 0.000 2.147 64 K HA -0.043 4.279 4.320 0.003 0.000 0.205 64 K C 2.145 178.672 176.600 -0.120 0.000 1.049 64 K CA 1.237 57.483 56.287 -0.068 0.000 0.936 64 K CB -0.271 32.196 32.500 -0.056 0.000 0.722 64 K HN 0.045 nan 8.250 nan 0.000 0.446 65 L N 1.008 122.134 121.223 -0.160 0.000 2.072 65 L HA -0.024 4.318 4.340 0.003 0.000 0.205 65 L C 2.189 178.859 176.870 -0.333 0.000 1.079 65 L CA 1.599 56.268 54.840 -0.285 0.000 0.752 65 L CB -0.714 41.180 42.059 -0.275 0.000 0.906 65 L HN 0.074 nan 8.230 nan 0.000 0.436 66 A N -0.324 122.367 122.820 -0.215 0.000 1.908 66 A HA -0.135 4.187 4.320 0.003 0.000 0.218 66 A C 2.353 179.893 177.584 -0.074 0.000 1.181 66 A CA 1.664 53.611 52.037 -0.150 0.000 0.627 66 A CB -1.656 17.402 19.000 0.097 0.000 0.818 66 A HN 0.535 nan 8.150 nan 0.000 0.445 67 G N -0.192 108.574 108.800 -0.056 0.000 2.442 67 G HA2 -0.208 3.753 3.960 0.003 0.000 0.219 67 G HA3 -0.208 3.753 3.960 0.003 0.000 0.219 67 G C 1.503 176.365 174.900 -0.064 0.000 1.141 67 G CA 1.262 46.347 45.100 -0.025 0.000 0.763 67 G HN 0.515 nan 8.290 nan 0.000 0.554 68 I N 0.532 121.004 120.570 -0.164 0.000 2.296 68 I HA -0.071 4.101 4.170 0.003 0.000 0.242 68 I C 2.894 178.864 176.117 -0.245 0.000 1.087 68 I CA 0.989 62.176 61.300 -0.187 0.000 1.393 68 I CB -0.265 37.575 38.000 -0.267 0.000 1.093 68 I HN 0.149 nan 8.210 nan 0.000 0.421 69 V N -2.072 117.568 119.914 -0.456 0.000 2.667 69 V HA -0.116 4.006 4.120 0.003 0.000 0.252 69 V C 1.774 177.523 176.094 -0.575 0.000 1.065 69 V CA 1.323 63.291 62.300 -0.553 0.000 1.083 69 V CB -0.915 30.450 31.823 -0.764 0.000 0.692 69 V HN 0.202 nan 8.190 nan 0.000 0.468 70 F N 2.229 121.991 119.950 -0.313 0.000 2.693 70 F HA 0.289 4.817 4.527 0.002 0.000 0.303 70 F C 2.033 177.824 175.800 -0.014 0.000 1.143 70 F CA 0.193 57.953 58.000 -0.400 0.000 1.389 70 F CB -0.575 38.298 39.000 -0.212 0.000 1.060 70 F HN 0.492 nan 8.300 nan 0.000 0.535 71 E N -0.727 119.552 120.200 0.132 0.000 2.460 71 E HA 0.119 4.470 4.350 0.003 0.000 0.200 71 E C 0.354 177.084 176.600 0.218 0.000 1.011 71 E CA 0.232 56.749 56.400 0.196 0.000 0.912 71 E CB 0.326 30.088 29.700 0.103 0.000 0.953 71 E HN 0.159 nan 8.360 nan 0.000 0.494 72 S N -0.285 115.518 115.700 0.172 0.000 2.546 72 S HA 0.353 4.824 4.470 0.003 0.000 0.272 72 S C 0.343 175.049 174.600 0.178 0.000 1.140 72 S CA -0.923 57.384 58.200 0.178 0.000 0.920 72 S CB 1.943 65.203 63.200 0.101 0.000 1.083 72 S HN 0.117 nan 8.310 nan 0.000 0.476 73 R N 1.653 122.316 120.500 0.271 0.000 2.092 73 R HA -0.060 4.282 4.340 0.003 0.000 0.231 73 R C 2.069 178.432 176.300 0.105 0.000 1.119 73 R CA 1.524 57.761 56.100 0.228 0.000 0.970 73 R CB -0.624 29.809 30.300 0.223 0.000 0.864 73 R HN 0.770 nan 8.270 nan 0.000 0.440 74 E N 1.013 121.266 120.200 0.088 0.000 2.058 74 E HA -0.150 4.202 4.350 0.003 0.000 0.194 74 E C 1.647 178.278 176.600 0.052 0.000 0.997 74 E CA 1.446 57.880 56.400 0.057 0.000 0.801 74 E CB -0.225 29.505 29.700 0.049 0.000 0.746 74 E HN 0.434 nan 8.360 nan 0.000 0.450 75 N N 0.214 118.955 118.700 0.069 0.000 2.142 75 N HA -0.090 4.652 4.740 0.003 0.000 0.186 75 N C 1.760 177.312 175.510 0.070 0.000 1.023 75 N CA 1.160 54.293 53.050 0.138 0.000 0.852 75 N CB -0.684 37.883 38.487 0.134 0.000 0.998 75 N HN 0.222 nan 8.380 nan 0.000 0.424 76 L N 1.895 123.072 121.223 -0.077 0.000 2.046 76 L HA -0.129 4.213 4.340 0.003 0.000 0.208 76 L C 2.300 179.122 176.870 -0.081 0.000 1.077 76 L CA 1.685 56.419 54.840 -0.176 0.000 0.747 76 L CB -0.783 41.121 42.059 -0.258 0.000 0.896 76 L HN -0.067 nan 8.230 nan 0.000 0.432 77 K N -0.464 119.926 120.400 -0.017 0.000 2.097 77 K HA -0.157 4.165 4.320 0.003 0.000 0.206 77 K C 2.247 178.832 176.600 -0.024 0.000 1.049 77 K CA 1.648 57.929 56.287 -0.010 0.000 0.933 77 K CB -0.264 32.248 32.500 0.020 0.000 0.717 77 K HN 0.539 nan 8.250 nan 0.000 0.442 78 K N 0.001 120.402 120.400 0.002 0.000 2.032 78 K HA -0.134 4.188 4.320 0.003 0.000 0.209 78 K C 2.169 178.773 176.600 0.007 0.000 1.048 78 K CA 1.763 58.040 56.287 -0.016 0.000 0.927 78 K CB -0.384 32.083 32.500 -0.054 0.000 0.712 78 K HN 0.139 nan 8.250 nan 0.000 0.441 79 L N 1.902 123.173 121.223 0.081 0.000 2.027 79 L HA -0.147 4.195 4.340 0.003 0.000 0.206 79 L C 1.859 178.645 176.870 -0.141 0.000 1.074 79 L CA 1.753 56.615 54.840 0.037 0.000 0.745 79 L CB -0.306 41.736 42.059 -0.027 0.000 0.898 79 L HN 0.134 nan 8.230 nan 0.000 0.433 80 E N -0.366 119.682 120.200 -0.255 0.000 2.058 80 E HA -0.255 4.097 4.350 0.003 0.000 0.194 80 E C 2.260 178.674 176.600 -0.309 0.000 0.997 80 E CA 1.718 57.785 56.400 -0.555 0.000 0.801 80 E CB -0.360 29.080 29.700 -0.433 0.000 0.746 80 E HN 0.510 nan 8.360 nan 0.000 0.450 81 L N 0.482 121.629 121.223 -0.126 0.000 2.191 81 L HA -0.185 4.157 4.340 0.003 0.000 0.212 81 L C 2.481 179.328 176.870 -0.038 0.000 1.103 81 L CA 0.356 55.167 54.840 -0.048 0.000 0.769 81 L CB -0.238 41.802 42.059 -0.031 0.000 0.908 81 L HN 0.195 nan 8.230 nan 0.000 0.438 82 L N -0.351 120.840 121.223 -0.053 0.000 2.095 82 L HA -0.082 4.259 4.340 0.003 0.000 0.204 82 L C 2.222 179.083 176.870 -0.016 0.000 1.080 82 L CA 1.716 56.539 54.840 -0.029 0.000 0.759 82 L CB -0.080 41.968 42.059 -0.019 0.000 0.914 82 L HN 0.149 nan 8.230 nan 0.000 0.439 83 V N -5.109 114.781 119.914 -0.040 0.000 3.263 83 V HA 0.010 4.132 4.120 0.003 0.000 0.248 83 V C 2.199 178.350 176.094 0.094 0.000 1.145 83 V CA 0.759 63.063 62.300 0.007 0.000 1.107 83 V CB -0.895 30.927 31.823 -0.001 0.000 0.797 83 V HN 0.484 nan 8.190 nan 0.000 0.467 84 H N 1.705 120.777 119.070 0.002 0.000 2.319 84 H HA -0.037 4.521 4.556 0.003 0.000 0.299 84 H C -0.028 175.299 175.328 -0.002 0.000 1.092 84 H CA 1.904 57.952 56.048 -0.000 0.000 1.302 84 H CB -1.167 28.597 29.762 0.003 0.000 1.373 84 H HN 0.440 nan 8.280 nan 0.000 0.497 85 P HA -0.148 nan 4.420 nan 0.000 0.215 85 P C 0.399 177.723 177.300 0.041 0.000 1.157 85 P CA 0.967 64.103 63.100 0.061 0.000 0.874 85 P CB -0.023 31.703 31.700 0.043 0.000 0.790 89 K N 1.575 121.972 120.400 -0.005 0.000 2.063 89 K HA -0.132 4.190 4.320 0.003 0.000 0.208 89 K C 1.871 178.464 176.600 -0.011 0.000 1.048 89 K CA 2.055 58.337 56.287 -0.007 0.000 0.928 89 K CB -0.529 31.970 32.500 -0.002 0.000 0.713 89 K HN 0.148 nan 8.250 nan 0.000 0.442 90 R N 0.263 120.758 120.500 -0.008 0.000 2.092 90 R HA -0.010 4.332 4.340 0.003 0.000 0.231 90 R C 2.234 178.525 176.300 -0.015 0.000 1.119 90 R CA 1.624 57.719 56.100 -0.009 0.000 0.970 90 R CB -0.803 29.495 30.300 -0.003 0.000 0.864 90 R HN 0.259 nan 8.270 nan 0.000 0.440 91 V N 0.651 120.552 119.914 -0.021 0.000 2.261 91 V HA -0.253 3.869 4.120 0.003 0.000 0.246 91 V C 2.336 178.408 176.094 -0.038 0.000 1.047 91 V CA 2.152 64.435 62.300 -0.029 0.000 1.015 91 V CB -0.678 31.123 31.823 -0.038 0.000 0.642 91 V HN 0.389 nan 8.190 nan 0.000 0.446 92 Q N 0.908 120.687 119.800 -0.036 0.000 2.112 92 Q HA -0.243 4.099 4.340 0.003 0.000 0.206 92 Q C 2.138 178.114 176.000 -0.040 0.000 0.987 92 Q CA 2.935 58.716 55.803 -0.038 0.000 0.858 92 Q CB -0.563 28.160 28.738 -0.027 0.000 0.905 92 Q HN 0.731 nan 8.270 nan 0.000 0.420 93 E N 0.221 120.400 120.200 -0.034 0.000 2.110 93 E HA -0.125 4.227 4.350 0.003 0.000 0.193 93 E C 1.890 178.460 176.600 -0.050 0.000 0.988 93 E CA 1.436 57.813 56.400 -0.039 0.000 0.804 93 E CB -0.838 28.844 29.700 -0.030 0.000 0.745 93 E HN 0.607 nan 8.360 nan 0.000 0.458 94 I N -0.098 120.447 120.570 -0.042 0.000 2.202 94 I HA -0.174 3.997 4.170 0.003 0.000 0.242 94 I C 2.689 178.754 176.117 -0.087 0.000 1.091 94 I CA 1.274 62.544 61.300 -0.050 0.000 1.368 94 I CB -0.234 37.761 38.000 -0.009 0.000 1.058 94 I HN 0.229 nan 8.210 nan 0.000 0.410 95 I N 1.067 121.578 120.570 -0.099 0.000 2.151 95 I HA -0.355 3.816 4.170 0.003 0.000 0.243 95 I C 2.047 178.124 176.117 -0.067 0.000 1.080 95 I CA 1.707 62.903 61.300 -0.173 0.000 1.339 95 I CB -0.555 37.325 38.000 -0.200 0.000 1.039 95 I HN 0.298 nan 8.210 nan 0.000 0.409 96 N N 0.657 119.340 118.700 -0.030 0.000 2.309 96 N HA -0.130 4.612 4.740 0.003 0.000 0.182 96 N C 1.258 176.654 175.510 -0.190 0.000 1.018 96 N CA 1.080 54.120 53.050 -0.017 0.000 0.876 96 N CB -0.107 38.348 38.487 -0.054 0.000 0.972 96 N HN 0.352 nan 8.380 nan 0.000 0.434 97 K N -0.540 119.748 120.400 -0.187 0.000 2.387 97 K HA 0.176 4.498 4.320 0.003 0.000 0.198 97 K C -0.339 176.235 176.600 -0.043 0.000 1.022 97 K CA 0.266 56.378 56.287 -0.293 0.000 1.128 97 K CB 0.643 33.052 32.500 -0.152 0.000 0.853 97 K HN 0.024 nan 8.250 nan 0.000 0.523 98 T N 0.237 114.854 114.554 0.106 0.000 2.861 98 T HA 0.308 4.660 4.350 0.003 0.000 0.287 98 T C -0.393 174.498 174.700 0.319 0.000 1.003 98 T CA -0.598 61.570 62.100 0.113 0.000 0.977 98 T CB 2.135 70.893 68.868 -0.182 0.000 0.996 98 T HN -0.162 nan 8.240 nan 0.000 0.448 99 S N 1.188 117.005 115.700 0.195 0.000 2.690 99 S HA 0.904 5.376 4.470 0.003 0.000 0.291 99 S C 0.837 175.537 174.600 0.167 0.000 1.138 99 S CA 0.195 58.496 58.200 0.168 0.000 1.013 99 S CB 1.368 64.576 63.200 0.013 0.000 1.053 99 S HN 1.329 nan 8.310 nan 0.000 0.539 100 G N 0.512 109.448 108.800 0.226 0.000 2.527 100 G HA2 -0.163 3.798 3.960 0.003 0.000 0.227 100 G HA3 -0.163 3.798 3.960 0.003 0.000 0.227 100 G C -0.906 174.112 174.900 0.196 0.000 1.291 100 G CA -0.224 45.032 45.100 0.259 0.000 0.904 100 G HN 0.884 nan 8.290 nan 0.000 0.577 101 L N 1.084 122.329 121.223 0.037 0.000 2.313 101 L HA 0.739 5.080 4.340 0.003 0.000 0.282 101 L C 0.209 177.017 176.870 -0.104 0.000 1.092 101 L CA -0.300 54.389 54.840 -0.252 0.000 0.831 101 L CB 0.232 41.896 42.059 -0.658 0.000 1.159 101 L HN 0.472 nan 8.230 nan 0.000 0.442 102 I N 5.726 126.240 120.570 -0.094 0.000 2.406 102 I HA 0.418 4.590 4.170 0.003 0.000 0.290 102 I C -0.804 175.267 176.117 -0.077 0.000 0.999 102 I CA -0.815 60.457 61.300 -0.047 0.000 1.124 102 I CB 1.957 39.903 38.000 -0.090 0.000 1.289 102 I HN 0.229 nan 8.210 nan 0.000 0.441 103 V N 7.322 127.206 119.914 -0.050 0.000 2.448 103 V HA 0.434 4.556 4.120 0.003 0.000 0.295 103 V C -0.042 176.024 176.094 -0.047 0.000 1.025 103 V CA -0.467 61.793 62.300 -0.067 0.000 0.859 103 V CB 2.018 33.792 31.823 -0.082 0.000 0.988 103 V HN 0.477 nan 8.190 nan 0.000 0.431 104 I N 4.300 124.840 120.570 -0.051 0.000 2.307 104 I HA 0.340 4.512 4.170 0.003 0.000 0.287 104 I C 0.374 176.463 176.117 -0.046 0.000 1.054 104 I CA -0.094 61.178 61.300 -0.046 0.000 1.218 104 I CB 1.021 38.991 38.000 -0.050 0.000 1.398 104 I HN 0.661 nan 8.210 nan 0.000 0.475 105 E N 6.758 126.930 120.200 -0.046 0.000 2.089 105 E HA 0.632 4.984 4.350 0.003 0.000 0.284 105 E C -0.979 175.596 176.600 -0.042 0.000 1.023 105 E CA -0.471 55.903 56.400 -0.043 0.000 0.819 105 E CB 0.935 30.609 29.700 -0.044 0.000 1.076 105 E HN 0.722 nan 8.360 nan 0.000 0.396 106 A N 3.613 126.411 122.820 -0.037 0.000 2.500 106 A HA 0.533 4.854 4.320 0.003 0.000 0.288 106 A C 0.331 177.900 177.584 -0.024 0.000 1.045 106 A CA 0.050 52.065 52.037 -0.036 0.000 0.830 106 A CB 1.044 20.012 19.000 -0.052 0.000 1.337 106 A HN 0.683 nan 8.150 nan 0.000 0.400 107 A N 1.904 124.719 122.820 -0.010 0.000 1.948 107 A HA -0.031 4.290 4.320 0.003 0.000 0.220 107 A C 1.202 178.787 177.584 0.002 0.000 1.177 107 A CA 1.841 53.880 52.037 0.003 0.000 0.636 107 A CB -0.442 18.571 19.000 0.022 0.000 0.815 107 A HN 0.971 nan 8.150 nan 0.000 0.449 108 L N -0.155 121.062 121.223 -0.011 0.000 2.978 108 L HA 0.182 4.524 4.340 0.003 0.000 0.239 108 L C 1.535 178.364 176.870 -0.068 0.000 1.293 108 L CA -0.393 54.430 54.840 -0.028 0.000 1.085 108 L CB -0.040 41.996 42.059 -0.038 0.000 1.432 108 L HN 0.299 nan 8.230 nan 0.000 0.512 109 L N 0.759 121.953 121.223 -0.048 0.000 1.990 109 L HA -0.266 4.076 4.340 0.003 0.000 0.213 109 L C 2.603 179.444 176.870 -0.049 0.000 1.072 109 L CA 2.073 56.882 54.840 -0.052 0.000 0.755 109 L CB -0.240 41.798 42.059 -0.036 0.000 0.889 109 L HN 0.318 nan 8.230 nan 0.000 0.432 110 K N -0.865 119.517 120.400 -0.030 0.000 2.025 110 K HA -0.141 4.181 4.320 0.003 0.000 0.207 110 K C 1.442 178.027 176.600 -0.024 0.000 1.049 110 K CA 0.542 56.816 56.287 -0.021 0.000 0.933 110 K CB -0.082 32.414 32.500 -0.006 0.000 0.714 110 K HN 0.203 nan 8.250 nan 0.000 0.438 114 L N 1.177 122.366 121.223 -0.056 0.000 2.291 114 L HA 0.046 4.388 4.340 0.003 0.000 0.214 114 L C 2.664 179.508 176.870 -0.043 0.000 1.120 114 L CA 1.321 56.130 54.840 -0.053 0.000 0.799 114 L CB -0.206 41.814 42.059 -0.066 0.000 0.925 114 L HN 0.331 nan 8.230 nan 0.000 0.446 115 D N -0.465 119.913 120.400 -0.037 0.000 2.182 115 D HA -0.255 4.387 4.640 0.003 0.000 0.201 115 D C 1.760 178.043 176.300 -0.027 0.000 0.986 115 D CA 1.043 55.026 54.000 -0.028 0.000 0.847 115 D CB -0.289 40.498 40.800 -0.020 0.000 0.942 115 D HN 0.278 nan 8.370 nan 0.000 0.467 116 Q N 0.126 119.911 119.800 -0.026 0.000 2.291 116 Q HA 0.038 4.380 4.340 0.003 0.000 0.206 116 Q C 2.413 178.398 176.000 -0.025 0.000 0.976 116 Q CA 0.436 56.226 55.803 -0.022 0.000 0.875 116 Q CB -0.336 28.391 28.738 -0.018 0.000 0.927 116 Q HN 0.487 nan 8.270 nan 0.000 0.450 117 L N -0.791 120.413 121.223 -0.031 0.000 2.554 117 L HA 0.047 4.388 4.340 0.003 0.000 0.226 117 L C 0.482 177.327 176.870 -0.042 0.000 1.137 117 L CA -0.259 54.560 54.840 -0.035 0.000 0.863 117 L CB 0.185 42.217 42.059 -0.045 0.000 0.985 117 L HN 0.016 nan 8.230 nan 0.000 0.451 118 C N 0.305 119.579 119.300 -0.043 0.000 2.365 118 C HA 0.145 4.606 4.460 0.003 0.000 0.351 118 C C 1.649 176.594 174.990 -0.074 0.000 1.240 118 C CA -0.936 58.053 59.018 -0.049 0.000 2.062 118 C CB 1.270 28.988 27.740 -0.037 0.000 2.387 118 C HN 0.394 nan 8.230 nan 0.000 0.537 119 D N -0.000 120.340 120.400 -0.100 0.000 2.194 119 D HA -0.003 4.639 4.640 0.003 0.000 0.204 119 D C 0.429 176.410 176.300 -0.531 0.000 0.964 119 D CA 1.397 55.247 54.000 -0.250 0.000 0.846 119 D CB 0.258 40.936 40.800 -0.205 0.000 0.962 119 D HN 0.654 nan 8.370 nan 0.000 0.490 120 H N -1.018 118.055 119.070 0.005 0.000 2.980 120 H HA 0.428 4.985 4.556 0.003 0.000 0.367 120 H C -0.842 174.474 175.328 -0.019 0.000 1.206 120 H CA -0.603 55.444 56.048 -0.003 0.000 1.126 120 H CB 2.181 31.942 29.762 -0.001 0.000 1.838 120 H HN -0.286 nan 8.280 nan 0.000 0.552 121 V N 3.020 123.005 119.914 0.119 0.000 2.588 121 V HA 0.355 4.476 4.120 0.003 0.000 0.304 121 V C 0.097 176.210 176.094 0.032 0.000 1.042 121 V CA -0.600 61.728 62.300 0.047 0.000 0.877 121 V CB 2.020 33.857 31.823 0.023 0.000 0.996 121 V HN 0.478 nan 8.190 nan 0.000 0.425 122 I N 3.235 123.807 120.570 0.003 0.000 2.354 122 I HA 0.420 4.592 4.170 0.003 0.000 0.292 122 I C 0.143 176.252 176.117 -0.013 0.000 0.989 122 I CA -0.107 61.185 61.300 -0.013 0.000 1.188 122 I CB 1.961 39.940 38.000 -0.035 0.000 1.342 122 I HN 0.518 nan 8.210 nan 0.000 0.457 123 T N 5.767 120.315 114.554 -0.010 0.000 2.749 123 T HA 0.368 4.720 4.350 0.003 0.000 0.287 123 T C -0.056 174.637 174.700 -0.012 0.000 0.970 123 T CA -0.465 61.629 62.100 -0.009 0.000 0.980 123 T CB 1.279 70.144 68.868 -0.005 0.000 0.924 123 T HN 0.175 nan 8.240 nan 0.000 0.456 124 V N 5.008 124.914 119.914 -0.013 0.000 2.461 124 V HA 0.516 4.638 4.120 0.003 0.000 0.275 124 V C 0.469 176.558 176.094 -0.009 0.000 1.047 124 V CA -0.608 61.685 62.300 -0.012 0.000 0.955 124 V CB 0.779 32.594 31.823 -0.013 0.000 0.988 124 V HN 0.767 nan 8.190 nan 0.000 0.471 125 V N 1.807 121.716 119.914 -0.008 0.000 3.001 125 V HA 1.103 5.225 4.120 0.003 0.000 0.314 125 V C -0.257 175.833 176.094 -0.007 0.000 1.099 125 V CA -0.589 61.707 62.300 -0.007 0.000 0.989 125 V CB 1.765 33.584 31.823 -0.006 0.000 1.040 125 V HN 1.359 nan 8.190 nan 0.000 0.434 126 A N 1.801 124.617 122.820 -0.007 0.000 2.605 126 A HA 0.837 5.158 4.320 0.003 0.000 0.294 126 A C -0.237 177.342 177.584 -0.009 0.000 1.062 126 A CA -0.092 51.941 52.037 -0.008 0.000 0.682 126 A CB 1.200 20.196 19.000 -0.008 0.000 1.278 126 A HN 2.275 nan 8.150 nan 0.000 0.410 127 S N 0.672 116.367 115.700 -0.008 0.000 2.573 127 S HA 0.217 4.688 4.470 0.003 0.000 0.277 127 S C 1.196 175.789 174.600 -0.011 0.000 1.346 127 S CA 0.514 58.708 58.200 -0.009 0.000 1.034 127 S CB 0.721 63.916 63.200 -0.008 0.000 0.879 127 S HN 1.013 nan 8.310 nan 0.000 0.528 128 R N 1.012 121.505 120.500 -0.013 0.000 2.083 128 R HA -0.122 4.220 4.340 0.003 0.000 0.237 128 R C 2.214 178.505 176.300 -0.015 0.000 1.137 128 R CA 2.002 58.092 56.100 -0.016 0.000 0.951 128 R CB -0.747 29.542 30.300 -0.018 0.000 0.851 128 R HN 0.790 nan 8.270 nan 0.000 0.434 129 E N -0.506 119.686 120.200 -0.013 0.000 2.110 129 E HA -0.137 4.215 4.350 0.003 0.000 0.193 129 E C 2.022 178.616 176.600 -0.011 0.000 0.988 129 E CA 1.649 58.042 56.400 -0.012 0.000 0.804 129 E CB -0.642 29.052 29.700 -0.010 0.000 0.745 129 E HN 0.598 nan 8.360 nan 0.000 0.458 130 T N 0.660 115.208 114.554 -0.010 0.000 2.708 130 T HA -0.061 4.291 4.350 0.003 0.000 0.266 130 T C 1.978 176.672 174.700 -0.010 0.000 1.037 130 T CA 1.372 63.466 62.100 -0.009 0.000 1.146 130 T CB -0.337 68.526 68.868 -0.008 0.000 0.865 130 T HN 0.250 nan 8.240 nan 0.000 0.435 131 I N 0.735 121.298 120.570 -0.012 0.000 2.208 131 I HA -0.162 4.010 4.170 0.003 0.000 0.245 131 I C 2.234 178.341 176.117 -0.015 0.000 1.097 131 I CA 1.283 62.575 61.300 -0.014 0.000 1.363 131 I CB -0.414 37.576 38.000 -0.016 0.000 1.051 131 I HN 0.203 nan 8.210 nan 0.000 0.413 132 L N 0.141 121.355 121.223 -0.016 0.000 2.093 132 L HA -0.205 4.137 4.340 0.003 0.000 0.208 132 L C 2.774 179.636 176.870 -0.013 0.000 1.085 132 L CA 1.082 55.912 54.840 -0.017 0.000 0.755 132 L CB -0.601 41.447 42.059 -0.017 0.000 0.904 132 L HN 0.017 nan 8.230 nan 0.000 0.435 133 K N -0.244 120.150 120.400 -0.011 0.000 2.209 133 K HA -0.094 4.228 4.320 0.003 0.000 0.204 133 K C 2.171 178.766 176.600 -0.008 0.000 1.048 133 K CA 1.227 57.508 56.287 -0.009 0.000 0.940 133 K CB -0.285 32.210 32.500 -0.007 0.000 0.729 133 K HN 0.423 nan 8.250 nan 0.000 0.451 134 R N -0.592 119.903 120.500 -0.009 0.000 2.128 134 R HA 0.170 4.512 4.340 0.003 0.000 0.211 134 R C 0.773 177.068 176.300 -0.008 0.000 1.067 134 R CA 0.433 56.528 56.100 -0.008 0.000 1.010 134 R CB 0.205 30.501 30.300 -0.008 0.000 0.922 134 R HN 0.093 nan 8.270 nan 0.000 0.457 135 N N 0.358 119.051 118.700 -0.012 0.000 2.295 135 N HA 0.065 4.807 4.740 0.003 0.000 0.293 135 N C 0.119 175.619 175.510 -0.017 0.000 1.040 135 N CA -0.297 52.745 53.050 -0.013 0.000 0.840 135 N CB 1.629 40.107 38.487 -0.016 0.000 1.468 135 N HN 0.056 nan 8.380 nan 0.000 0.478 136 R N 2.166 122.657 120.500 -0.015 0.000 2.210 136 R HA 0.153 4.495 4.340 0.003 0.000 0.203 136 R C 0.221 176.507 176.300 -0.023 0.000 1.010 136 R CA 0.818 56.908 56.100 -0.016 0.000 1.008 136 R CB 0.075 30.369 30.300 -0.010 0.000 0.923 136 R HN 0.504 nan 8.270 nan 0.000 0.469 137 E N 1.081 121.263 120.200 -0.031 0.000 2.435 137 E HA 0.044 4.395 4.350 0.003 0.000 0.195 137 E C 1.771 178.323 176.600 -0.080 0.000 1.029 137 E CA 0.526 56.893 56.400 -0.055 0.000 0.865 137 E CB 0.256 29.919 29.700 -0.061 0.000 0.833 137 E HN 0.486 nan 8.360 nan 0.000 0.510 138 A N 1.677 124.463 122.820 -0.058 0.000 1.902 138 A HA -0.241 4.081 4.320 0.003 0.000 0.217 138 A C 1.903 179.450 177.584 -0.061 0.000 1.181 138 A CA 1.571 53.572 52.037 -0.060 0.000 0.623 138 A CB -0.360 18.616 19.000 -0.040 0.000 0.818 138 A HN 0.122 nan 8.150 nan 0.000 0.443 139 D N -0.630 119.742 120.400 -0.047 0.000 2.157 139 D HA -0.208 4.434 4.640 0.003 0.000 0.191 139 D C 2.108 178.378 176.300 -0.050 0.000 1.004 139 D CA 1.535 55.509 54.000 -0.043 0.000 0.854 139 D CB -0.199 40.584 40.800 -0.029 0.000 0.936 139 D HN 0.487 nan 8.370 nan 0.000 0.446 140 R N -0.335 120.136 120.500 -0.048 0.000 2.093 140 R HA 0.086 4.428 4.340 0.003 0.000 0.224 140 R C 2.214 178.497 176.300 -0.029 0.000 1.101 140 R CA 0.618 56.704 56.100 -0.023 0.000 0.979 140 R CB 0.237 30.532 30.300 -0.007 0.000 0.877 140 R HN 0.088 nan 8.270 nan 0.000 0.441 141 R N -0.252 120.164 120.500 -0.139 0.000 2.223 141 R HA 0.121 4.463 4.340 0.003 0.000 0.198 141 R C 2.170 178.457 176.300 -0.021 0.000 0.984 141 R CA 0.158 56.149 56.100 -0.181 0.000 1.018 141 R CB 0.079 30.103 30.300 -0.461 0.000 0.945 141 R HN 0.187 nan 8.270 nan 0.000 0.479 142 L N 1.430 122.615 121.223 -0.063 0.000 2.127 142 L HA -0.230 4.112 4.340 0.003 0.000 0.211 142 L C 2.997 179.808 176.870 -0.098 0.000 1.089 142 L CA 1.901 56.708 54.840 -0.056 0.000 0.757 142 L CB -0.679 41.344 42.059 -0.060 0.000 0.899 142 L HN 0.262 nan 8.230 nan 0.000 0.434 143 K N 0.163 120.433 120.400 -0.216 0.000 2.211 143 K HA -0.169 4.153 4.320 0.003 0.000 0.204 143 K C 1.281 177.581 176.600 -0.499 0.000 1.047 143 K CA 1.701 57.741 56.287 -0.411 0.000 0.935 143 K CB -1.060 31.077 32.500 -0.605 0.000 0.728 143 K HN 0.373 nan 8.250 nan 0.000 0.452 144 F N 0.380 120.338 119.950 0.013 0.000 2.668 144 F HA 0.280 4.808 4.527 0.001 0.000 0.297 144 F C 1.465 177.296 175.800 0.052 0.000 1.124 144 F CA -0.145 57.894 58.000 0.064 0.000 1.353 144 F CB 0.761 39.854 39.000 0.156 0.000 0.992 144 F HN 0.167 nan 8.300 nan 0.000 0.524 145 Q N -0.451 119.413 119.800 0.107 0.000 2.118 145 Q HA 0.082 4.424 4.340 0.003 0.000 0.219 145 Q C 1.087 177.108 176.000 0.036 0.000 0.794 145 Q CA -0.009 55.841 55.803 0.078 0.000 1.035 145 Q CB 0.391 29.162 28.738 0.055 0.000 1.177 145 Q HN 0.462 nan 8.270 nan 0.000 0.478 146 E N 1.536 121.746 120.200 0.018 0.000 2.209 146 E HA -0.200 4.152 4.350 0.003 0.000 0.196 146 E C 1.136 177.746 176.600 0.017 0.000 0.993 146 E CA 1.426 57.828 56.400 0.003 0.000 0.819 146 E CB 0.110 29.802 29.700 -0.015 0.000 0.745 146 E HN 0.393 nan 8.360 nan 0.000 0.477 147 D N 0.523 120.943 120.400 0.033 0.000 2.349 147 D HA -0.081 4.561 4.640 0.003 0.000 0.224 147 D C 0.454 176.770 176.300 0.027 0.000 1.029 147 D CA 0.127 54.146 54.000 0.032 0.000 0.879 147 D CB -0.096 40.730 40.800 0.043 0.000 0.906 147 D HN 0.169 nan 8.370 nan 0.000 0.528 148 I N 2.415 123.001 120.570 0.027 0.000 2.243 148 I HA 0.079 4.251 4.170 0.003 0.000 0.297 148 I C 0.256 176.379 176.117 0.011 0.000 1.161 148 I CA -0.688 60.624 61.300 0.019 0.000 1.298 148 I CB 0.602 38.615 38.000 0.022 0.000 1.475 148 I HN -0.107 nan 8.210 nan 0.000 0.561 149 V N 4.059 123.978 119.914 0.009 0.000 2.834 149 V HA 0.631 4.753 4.120 0.003 0.000 0.313 149 V C -2.428 173.668 176.094 0.004 0.000 1.060 149 V CA -2.515 59.788 62.300 0.005 0.000 0.989 149 V CB 0.812 32.639 31.823 0.006 0.000 1.041 149 V HN 0.346 nan 8.190 nan 0.000 0.459 150 P HA 0.241 nan 4.420 nan 0.000 0.264 150 P C -0.806 176.496 177.300 0.003 0.000 1.193 150 P CA 0.276 63.377 63.100 0.001 0.000 0.763 150 P CB 0.185 31.886 31.700 0.000 0.000 0.810 151 Q N 2.004 121.807 119.800 0.004 0.000 2.416 151 Q HA 0.554 4.896 4.340 0.003 0.000 0.281 151 Q C 0.216 176.222 176.000 0.010 0.000 1.067 151 Q CA -0.478 55.329 55.803 0.007 0.000 0.809 151 Q CB 1.827 30.568 28.738 0.006 0.000 1.418 151 Q HN 0.574 nan 8.270 nan 0.000 0.411 152 G N 1.919 110.730 108.800 0.018 0.000 2.536 152 G HA2 -0.285 3.676 3.960 0.003 0.000 0.280 152 G HA3 -0.285 3.676 3.960 0.003 0.000 0.280 152 G C -0.386 174.526 174.900 0.019 0.000 1.152 152 G CA 0.106 45.224 45.100 0.029 0.000 0.970 152 G HN 0.772 nan 8.290 nan 0.000 0.549 153 I N 1.251 121.828 120.570 0.012 0.000 2.312 153 I HA 0.450 4.621 4.170 0.003 0.000 0.290 153 I C 0.280 176.392 176.117 -0.009 0.000 1.008 153 I CA -0.766 60.531 61.300 -0.004 0.000 1.226 153 I CB 1.680 39.667 38.000 -0.022 0.000 1.371 153 I HN 0.313 nan 8.210 nan 0.000 0.468 154 V N 7.566 127.476 119.914 -0.007 0.000 2.432 154 V HA 0.236 4.358 4.120 0.003 0.000 0.275 154 V C 0.145 176.232 176.094 -0.011 0.000 1.043 154 V CA -0.534 61.762 62.300 -0.008 0.000 0.925 154 V CB 1.536 33.357 31.823 -0.004 0.000 0.985 154 V HN 0.399 nan 8.190 nan 0.000 0.466 155 V N 4.979 124.885 119.914 -0.013 0.000 2.326 155 V HA 0.560 4.682 4.120 0.003 0.000 0.281 155 V C 0.580 176.668 176.094 -0.010 0.000 1.015 155 V CA -0.656 61.635 62.300 -0.014 0.000 0.823 155 V CB 1.373 33.184 31.823 -0.020 0.000 1.009 155 V HN 0.971 nan 8.190 nan 0.000 0.436 156 A N 3.880 126.695 122.820 -0.008 0.000 2.450 156 A HA 0.462 4.784 4.320 0.003 0.000 0.255 156 A C 0.442 178.023 177.584 -0.005 0.000 1.096 156 A CA 0.017 52.051 52.037 -0.006 0.000 0.778 156 A CB -0.098 18.900 19.000 -0.005 0.000 1.031 156 A HN 0.808 nan 8.150 nan 0.000 0.494 157 N N 2.092 120.789 118.700 -0.005 0.000 2.813 157 N HA 0.149 4.891 4.740 0.003 0.000 0.282 157 N C -0.562 174.946 175.510 -0.004 0.000 1.748 157 N CA -0.313 52.735 53.050 -0.004 0.000 0.860 157 N CB 0.135 38.619 38.487 -0.005 0.000 1.204 157 N HN 0.571 nan 8.380 nan 0.000 0.490 158 N N -0.418 118.280 118.700 -0.003 0.000 2.204 158 N HA 0.090 4.831 4.740 0.003 0.000 0.219 158 N C 0.032 175.540 175.510 -0.002 0.000 1.151 158 N CA 0.120 53.168 53.050 -0.003 0.000 0.867 158 N CB 0.783 39.267 38.487 -0.004 0.000 1.043 158 N HN 0.571 nan 8.380 nan 0.000 0.516 159 S N -0.733 114.966 115.700 -0.001 0.000 4.383 159 S HA 0.314 4.786 4.470 0.003 0.000 0.216 159 S C 0.467 175.067 174.600 0.001 0.000 1.122 159 S CA -0.205 57.995 58.200 -0.000 0.000 1.745 159 S CB 0.365 63.565 63.200 0.001 0.000 1.094 159 S HN 0.078 nan 8.310 nan 0.000 0.754 160 T N -0.326 114.229 114.554 0.002 0.000 2.847 160 T HA 0.524 4.876 4.350 0.003 0.000 0.279 160 T C 1.080 175.783 174.700 0.004 0.000 0.984 160 T CA -0.376 61.726 62.100 0.003 0.000 0.988 160 T CB 0.716 69.586 68.868 0.004 0.000 1.040 160 T HN 0.477 nan 8.240 nan 0.000 0.528 161 L N 0.803 122.029 121.223 0.005 0.000 2.046 161 L HA 0.018 4.360 4.340 0.003 0.000 0.208 161 L C 2.911 179.788 176.870 0.011 0.000 1.077 161 L CA 2.277 57.122 54.840 0.007 0.000 0.747 161 L CB -1.254 40.809 42.059 0.007 0.000 0.896 161 L HN 0.930 nan 8.230 nan 0.000 0.432 162 E N -0.588 119.618 120.200 0.010 0.000 2.085 162 E HA -0.248 4.104 4.350 0.003 0.000 0.194 162 E C 1.884 178.493 176.600 0.014 0.000 0.994 162 E CA 1.585 57.993 56.400 0.013 0.000 0.801 162 E CB -0.473 29.233 29.700 0.010 0.000 0.743 162 E HN 0.685 nan 8.360 nan 0.000 0.453 163 D N -0.236 120.171 120.400 0.011 0.000 2.144 163 D HA -0.082 4.559 4.640 0.003 0.000 0.200 163 D C 1.972 178.279 176.300 0.011 0.000 0.978 163 D CA 1.134 55.140 54.000 0.010 0.000 0.833 163 D CB -0.516 40.287 40.800 0.006 0.000 0.961 163 D HN 0.315 nan 8.370 nan 0.000 0.470 164 L N 1.436 122.665 121.223 0.010 0.000 2.046 164 L HA -0.143 4.199 4.340 0.003 0.000 0.208 164 L C 1.896 178.776 176.870 0.018 0.000 1.077 164 L CA 1.755 56.601 54.840 0.009 0.000 0.747 164 L CB -0.514 41.549 42.059 0.006 0.000 0.896 164 L HN -0.040 nan 8.230 nan 0.000 0.432 165 E N -0.940 119.276 120.200 0.026 0.000 2.085 165 E HA -0.273 4.078 4.350 0.003 0.000 0.194 165 E C 2.289 178.920 176.600 0.052 0.000 0.994 165 E CA 1.597 58.024 56.400 0.045 0.000 0.801 165 E CB -0.150 29.576 29.700 0.044 0.000 0.743 165 E HN 0.289 nan 8.360 nan 0.000 0.453 166 K N 1.169 121.591 120.400 0.037 0.000 2.026 166 K HA -0.177 4.144 4.320 0.003 0.000 0.208 166 K C 1.866 178.485 176.600 0.030 0.000 1.048 166 K CA 1.611 57.920 56.287 0.036 0.000 0.929 166 K CB -0.197 32.318 32.500 0.025 0.000 0.713 166 K HN 0.134 nan 8.250 nan 0.000 0.439 167 K N -0.152 120.259 120.400 0.018 0.000 2.097 167 K HA -0.032 4.289 4.320 0.003 0.000 0.206 167 K C 2.128 178.725 176.600 -0.005 0.000 1.049 167 K CA 1.522 57.812 56.287 0.005 0.000 0.933 167 K CB -0.291 32.208 32.500 -0.002 0.000 0.717 167 K HN 0.108 nan 8.250 nan 0.000 0.442 168 V N 1.704 121.617 119.914 -0.001 0.000 2.427 168 V HA -0.227 3.895 4.120 0.003 0.000 0.248 168 V C 2.328 178.396 176.094 -0.043 0.000 1.051 168 V CA 1.746 64.026 62.300 -0.034 0.000 1.048 168 V CB -0.373 31.442 31.823 -0.014 0.000 0.666 168 V HN 0.396 nan 8.190 nan 0.000 0.456 169 E N 0.231 120.464 120.200 0.055 0.000 2.077 169 E HA -0.272 4.080 4.350 0.003 0.000 0.193 169 E C 2.168 178.804 176.600 0.060 0.000 0.989 169 E CA 1.593 58.069 56.400 0.127 0.000 0.800 169 E CB -0.051 29.750 29.700 0.169 0.000 0.746 169 E HN 0.699 nan 8.360 nan 0.000 0.452 170 E N 0.014 120.231 120.200 0.029 0.000 2.106 170 E HA -0.081 4.271 4.350 0.003 0.000 0.192 170 E C 0.887 177.479 176.600 -0.014 0.000 0.984 170 E CA 0.449 56.857 56.400 0.013 0.000 0.806 170 E CB 0.270 29.975 29.700 0.009 0.000 0.750 170 E HN 0.057 nan 8.360 nan 0.000 0.458 174 L N 1.327 122.547 121.223 -0.005 0.000 2.072 174 L HA 0.030 4.372 4.340 0.003 0.000 0.205 174 L C 2.203 179.046 176.870 -0.046 0.000 1.079 174 L CA 2.121 56.941 54.840 -0.033 0.000 0.752 174 L CB -0.240 41.778 42.059 -0.069 0.000 0.906 174 L HN 0.314 nan 8.230 nan 0.000 0.436 175 V N -5.949 113.932 119.914 -0.055 0.000 3.578 175 V HA 0.160 4.281 4.120 0.003 0.000 0.290 175 V C 0.239 176.451 176.094 0.195 0.000 1.376 175 V CA -0.531 61.721 62.300 -0.079 0.000 1.083 175 V CB 0.270 31.880 31.823 -0.355 0.000 0.911 175 V HN 0.462 nan 8.190 nan 0.000 0.433 176 W N 0.000 121.272 121.300 -0.047 0.000 2.388 176 W HA 0.000 4.662 4.660 0.003 0.000 0.303 176 W CA 0.000 57.346 57.345 0.003 0.000 1.226 176 W CB 0.000 29.453 29.460 -0.012 0.000 1.126 176 W HN 0.000 nan 8.180 nan 0.000 0.535