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_F 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 0.000 175.384 175.328 0.093 0.000 0.993 -2 H CA 0.000 56.107 56.048 0.098 0.000 1.023 -2 H CB 0.000 29.844 29.762 0.137 0.000 1.292 -1 H N 1.896 121.029 119.070 0.106 0.000 2.646 -1 H HA 0.594 5.147 4.556 -0.005 0.000 0.325 -1 H C 0.112 175.480 175.328 0.067 0.000 1.075 -1 H CA 0.215 56.249 56.048 -0.024 0.000 1.421 -1 H CB 0.714 30.471 29.762 -0.009 0.000 1.461 -1 H HN 0.847 nan 8.280 nan 0.000 0.525 3 I N 3.578 124.143 120.570 -0.007 0.000 2.389 3 I HA 0.634 4.801 4.170 -0.005 0.000 0.288 3 I C 0.894 176.999 176.117 -0.021 0.000 0.999 3 I CA -0.398 60.900 61.300 -0.003 0.000 1.129 3 I CB 2.066 40.037 38.000 -0.049 0.000 1.288 3 I HN 0.764 nan 8.210 nan 0.000 0.444 4 G N 5.576 114.372 108.800 -0.007 0.000 2.390 4 G HA2 0.489 4.446 3.960 -0.005 0.000 0.270 4 G HA3 0.489 4.446 3.960 -0.005 0.000 0.270 4 G C -0.668 174.220 174.900 -0.020 0.000 1.211 4 G CA -0.196 44.895 45.100 -0.016 0.000 0.842 4 G HN 0.355 nan 8.290 nan 0.000 0.519 5 V N 2.081 121.979 119.914 -0.026 0.000 2.349 5 V HA 0.544 4.661 4.120 -0.005 0.000 0.284 5 V C 0.362 176.444 176.094 -0.020 0.000 1.014 5 V CA -0.473 61.811 62.300 -0.027 0.000 0.826 5 V CB 1.055 32.856 31.823 -0.037 0.000 1.009 5 V HN 0.899 nan 8.190 nan 0.000 0.431 6 T N 2.936 117.481 114.554 -0.014 0.000 2.807 6 T HA 0.958 5.305 4.350 -0.005 0.000 0.277 6 T C -0.191 174.506 174.700 -0.005 0.000 1.006 6 T CA 0.224 62.319 62.100 -0.009 0.000 1.006 6 T CB 1.909 70.773 68.868 -0.006 0.000 1.274 6 T HN 1.491 nan 8.240 nan 0.000 0.569 7 G N 1.077 109.877 108.800 0.001 0.000 2.326 7 G HA2 0.185 4.142 3.960 -0.005 0.000 0.413 7 G HA3 0.185 4.142 3.960 -0.005 0.000 0.413 7 G C -1.450 173.454 174.900 0.007 0.000 1.444 7 G CA -0.940 44.161 45.100 0.002 0.000 1.002 7 G HN 0.795 nan 8.290 nan 0.000 0.649 8 K N -0.278 120.127 120.400 0.008 0.000 2.230 8 K HA 0.355 4.672 4.320 -0.005 0.000 0.253 8 K C 1.158 177.761 176.600 0.004 0.000 1.008 8 K CA -0.337 55.957 56.287 0.011 0.000 0.910 8 K CB 1.217 33.721 32.500 0.007 0.000 0.994 8 K HN 0.579 nan 8.250 nan 0.000 0.495 9 I N 0.947 121.519 120.570 0.003 0.000 2.845 9 I HA -0.144 4.023 4.170 -0.005 0.000 0.296 9 I C 1.049 177.160 176.117 -0.011 0.000 1.216 9 I CA 1.602 62.898 61.300 -0.008 0.000 1.438 9 I CB -0.027 37.959 38.000 -0.024 0.000 1.342 9 I HN 0.946 nan 8.210 nan 0.000 0.577 10 G N 3.500 112.293 108.800 -0.011 0.000 2.184 10 G HA2 -0.382 3.575 3.960 -0.005 0.000 0.264 10 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.264 10 G C 0.785 175.680 174.900 -0.009 0.000 0.975 10 G CA 0.873 45.966 45.100 -0.011 0.000 0.642 10 G HN 0.931 nan 8.290 nan 0.000 0.536 11 T N -2.944 111.606 114.554 -0.007 0.000 2.942 11 T HA 0.400 4.747 4.350 -0.005 0.000 0.265 11 T C 2.162 176.857 174.700 -0.007 0.000 1.062 11 T CA 1.984 64.080 62.100 -0.007 0.000 1.139 11 T CB 0.198 69.063 68.868 -0.005 0.000 0.883 11 T HN 2.116 nan 8.240 nan 0.000 0.468 12 G N 0.602 109.398 108.800 -0.008 0.000 2.407 12 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.210 12 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.210 12 G C 0.678 175.571 174.900 -0.011 0.000 1.015 12 G CA 0.141 45.236 45.100 -0.008 0.000 0.807 12 G HN 0.432 nan 8.290 nan 0.000 0.539 13 K N 0.763 121.156 120.400 -0.012 0.000 2.020 13 K HA -0.097 4.220 4.320 -0.005 0.000 0.212 13 K C 2.585 179.174 176.600 -0.018 0.000 1.050 13 K CA 1.852 58.129 56.287 -0.016 0.000 0.929 13 K CB -0.276 32.215 32.500 -0.014 0.000 0.714 13 K HN 0.250 nan 8.250 nan 0.000 0.443 14 S N 0.487 116.178 115.700 -0.016 0.000 2.387 14 S HA -0.148 4.319 4.470 -0.005 0.000 0.230 14 S C 2.033 176.624 174.600 -0.015 0.000 1.035 14 S CA 1.903 60.093 58.200 -0.017 0.000 1.014 14 S CB -0.403 62.789 63.200 -0.013 0.000 0.836 14 S HN 0.394 nan 8.310 nan 0.000 0.466 15 T N 1.754 116.301 114.554 -0.011 0.000 2.770 15 T HA -0.013 4.334 4.350 -0.005 0.000 0.263 15 T C 1.975 176.672 174.700 -0.005 0.000 1.039 15 T CA 1.090 63.187 62.100 -0.006 0.000 1.142 15 T CB -0.495 68.371 68.868 -0.004 0.000 0.868 15 T HN 0.192 nan 8.240 nan 0.000 0.435 16 V N 1.316 121.223 119.914 -0.011 0.000 2.287 16 V HA -0.240 3.877 4.120 -0.005 0.000 0.248 16 V C 2.889 178.971 176.094 -0.019 0.000 1.053 16 V CA 1.570 63.860 62.300 -0.016 0.000 1.027 16 V CB -0.861 30.945 31.823 -0.028 0.000 0.646 16 V HN 0.610 nan 8.190 nan 0.000 0.447 17 C N -0.677 118.607 119.300 -0.026 0.000 2.425 17 C HA -0.109 4.347 4.460 -0.005 0.000 0.277 17 C C 2.731 177.709 174.990 -0.020 0.000 1.280 17 C CA 0.490 59.489 59.018 -0.032 0.000 1.744 17 C CB -1.003 26.715 27.740 -0.037 0.000 1.989 17 C HN 0.562 nan 8.230 nan 0.000 0.491 18 E N 0.835 121.027 120.200 -0.013 0.000 2.085 18 E HA -0.139 4.208 4.350 -0.005 0.000 0.194 18 E C 1.955 178.564 176.600 0.015 0.000 0.994 18 E CA 1.206 57.602 56.400 -0.006 0.000 0.801 18 E CB -0.323 29.374 29.700 -0.006 0.000 0.743 18 E HN 0.661 nan 8.360 nan 0.000 0.453 19 I N 0.821 121.409 120.570 0.030 0.000 2.142 19 I HA -0.295 3.872 4.170 -0.005 0.000 0.240 19 I C 2.508 178.710 176.117 0.142 0.000 1.078 19 I CA 0.880 62.225 61.300 0.075 0.000 1.343 19 I CB -0.316 37.732 38.000 0.080 0.000 1.046 19 I HN 0.062 nan 8.210 nan 0.000 0.405 20 L N 0.603 121.883 121.223 0.095 0.000 2.079 20 L HA -0.271 4.066 4.340 -0.005 0.000 0.210 20 L C 2.629 179.556 176.870 0.096 0.000 1.081 20 L CA 1.625 56.523 54.840 0.097 0.000 0.752 20 L CB -0.658 41.362 42.059 -0.064 0.000 0.896 20 L HN 0.287 nan 8.230 nan 0.000 0.433 21 K N 0.132 120.553 120.400 0.034 0.000 2.025 21 K HA -0.141 4.176 4.320 -0.005 0.000 0.207 21 K C 1.920 178.533 176.600 0.022 0.000 1.049 21 K CA 1.409 57.702 56.287 0.010 0.000 0.933 21 K CB 0.052 32.537 32.500 -0.025 0.000 0.714 21 K HN 0.301 nan 8.250 nan 0.000 0.438 22 N N 0.216 118.929 118.700 0.022 0.000 2.250 22 N HA -0.071 4.666 4.740 -0.005 0.000 0.181 22 N C 1.539 177.035 175.510 -0.023 0.000 1.017 22 N CA 0.828 53.878 53.050 0.001 0.000 0.866 22 N CB 0.171 38.657 38.487 -0.002 0.000 0.985 22 N HN 0.173 nan 8.380 nan 0.000 0.429 23 K N 0.070 120.451 120.400 -0.031 0.000 2.128 23 K HA 0.047 4.363 4.320 -0.005 0.000 0.202 23 K C 0.888 177.271 176.600 -0.363 0.000 1.050 23 K CA 0.722 56.868 56.287 -0.235 0.000 0.966 23 K CB 0.090 32.382 32.500 -0.348 0.000 0.759 23 K HN 0.237 nan 8.250 nan 0.000 0.454 24 Y N -0.356 119.950 120.300 0.010 0.000 2.481 24 Y HA 0.212 4.755 4.550 -0.012 0.000 0.247 24 Y C 1.141 177.057 175.900 0.027 0.000 1.151 24 Y CA 0.220 58.336 58.100 0.027 0.000 1.238 24 Y CB 0.933 39.347 38.460 -0.077 0.000 1.179 24 Y HN 0.252 nan 8.280 nan 0.000 0.524 25 G N 0.697 109.564 108.800 0.112 0.000 2.143 25 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.248 25 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.248 25 G C 0.425 175.362 174.900 0.061 0.000 0.991 25 G CA -0.011 45.143 45.100 0.090 0.000 0.689 25 G HN 0.627 nan 8.290 nan 0.000 0.522 26 A N -0.245 122.586 122.820 0.018 0.000 2.498 26 A HA 0.495 4.812 4.320 -0.005 0.000 0.239 26 A C 0.316 177.911 177.584 0.018 0.000 1.068 26 A CA 0.680 52.702 52.037 -0.025 0.000 0.766 26 A CB 0.112 19.069 19.000 -0.072 0.000 1.003 26 A HN 1.141 nan 8.150 nan 0.000 0.497 27 H N 1.714 120.758 119.070 -0.042 0.000 2.782 27 H HA 0.442 4.995 4.556 -0.004 0.000 0.285 27 H C -0.665 174.631 175.328 -0.054 0.000 1.093 27 H CA -0.166 55.860 56.048 -0.037 0.000 1.410 27 H CB 0.525 30.267 29.762 -0.034 0.000 1.439 27 H HN 0.335 nan 8.280 nan 0.000 0.469 28 V N 7.076 126.902 119.914 -0.147 0.000 2.385 28 V HA 0.074 4.191 4.120 -0.005 0.000 0.269 28 V C -0.192 175.880 176.094 -0.038 0.000 1.043 28 V CA -0.698 61.559 62.300 -0.071 0.000 0.906 28 V CB 1.251 33.017 31.823 -0.094 0.000 0.995 28 V HN 0.570 nan 8.190 nan 0.000 0.467 29 V N 5.320 125.253 119.914 0.031 0.000 2.339 29 V HA 0.199 4.315 4.120 -0.005 0.000 0.261 29 V C 0.645 176.724 176.094 -0.024 0.000 1.058 29 V CA -0.496 61.818 62.300 0.023 0.000 0.897 29 V CB 0.766 32.603 31.823 0.023 0.000 1.052 29 V HN 0.859 nan 8.190 nan 0.000 0.480 30 N N 4.878 123.552 118.700 -0.044 0.000 2.421 30 N HA 0.074 4.811 4.740 -0.005 0.000 0.260 30 N C 0.873 176.339 175.510 -0.073 0.000 1.173 30 N CA 0.128 53.140 53.050 -0.063 0.000 0.960 30 N CB 1.588 40.027 38.487 -0.080 0.000 1.273 30 N HN 0.367 nan 8.380 nan 0.000 0.497 31 V N 2.878 122.757 119.914 -0.058 0.000 2.515 31 V HA -0.186 3.931 4.120 -0.005 0.000 0.250 31 V C 1.519 177.568 176.094 -0.074 0.000 1.058 31 V CA 1.380 63.649 62.300 -0.051 0.000 1.064 31 V CB -0.304 31.498 31.823 -0.035 0.000 0.675 31 V HN 0.560 nan 8.190 nan 0.000 0.461 32 D N 0.709 121.047 120.400 -0.103 0.000 2.104 32 D HA -0.178 4.459 4.640 -0.005 0.000 0.194 32 D C 2.491 178.479 176.300 -0.520 0.000 0.994 32 D CA 2.075 55.967 54.000 -0.180 0.000 0.830 32 D CB -0.268 40.460 40.800 -0.119 0.000 0.959 32 D HN 0.475 nan 8.370 nan 0.000 0.452 33 R N 0.965 121.169 120.500 -0.493 0.000 2.091 33 R HA -0.103 4.234 4.340 -0.005 0.000 0.238 33 R C 2.493 178.651 176.300 -0.237 0.000 1.136 33 R CA 1.475 57.278 56.100 -0.495 0.000 0.959 33 R CB -1.648 28.522 30.300 -0.217 0.000 0.856 33 R HN 0.306 nan 8.270 nan 0.000 0.437 34 I N 0.411 120.903 120.570 -0.130 0.000 2.264 34 I HA -0.181 3.986 4.170 -0.005 0.000 0.248 34 I C 2.907 179.023 176.117 -0.001 0.000 1.111 34 I CA 1.481 62.756 61.300 -0.043 0.000 1.382 34 I CB -0.490 37.493 38.000 -0.027 0.000 1.060 34 I HN 0.518 nan 8.210 nan 0.000 0.418 35 G N -0.122 108.677 108.800 -0.002 0.000 2.476 35 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.218 35 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.218 35 G C 1.409 176.415 174.900 0.176 0.000 1.164 35 G CA 1.053 46.207 45.100 0.091 0.000 0.768 35 G HN 0.493 nan 8.290 nan 0.000 0.560 36 H N 0.059 119.141 119.070 0.020 0.000 2.387 36 H HA -0.008 4.545 4.556 -0.005 0.000 0.299 36 H C 2.646 177.980 175.328 0.011 0.000 1.090 36 H CA 1.125 57.181 56.048 0.013 0.000 1.332 36 H CB 0.203 29.971 29.762 0.011 0.000 1.386 36 H HN 0.412 nan 8.280 nan 0.000 0.516 37 E N 0.458 120.738 120.200 0.134 0.000 2.072 37 E HA -0.111 4.236 4.350 -0.005 0.000 0.191 37 E C 2.395 179.029 176.600 0.056 0.000 0.985 37 E CA 0.862 57.306 56.400 0.073 0.000 0.801 37 E CB 0.135 29.861 29.700 0.044 0.000 0.750 37 E HN 0.141 nan 8.360 nan 0.000 0.452 38 V N 1.252 121.200 119.914 0.057 0.000 2.407 38 V HA -0.260 3.857 4.120 -0.005 0.000 0.248 38 V C 2.239 178.358 176.094 0.042 0.000 1.055 38 V CA 1.388 63.715 62.300 0.045 0.000 1.049 38 V CB -0.412 31.440 31.823 0.048 0.000 0.662 38 V HN 0.296 nan 8.190 nan 0.000 0.455 39 L N -0.279 120.976 121.223 0.053 0.000 2.013 39 L HA -0.209 4.128 4.340 -0.005 0.000 0.212 39 L C 2.750 179.636 176.870 0.026 0.000 1.073 39 L CA 1.569 56.431 54.840 0.036 0.000 0.753 39 L CB -0.674 41.403 42.059 0.029 0.000 0.890 39 L HN 0.344 nan 8.230 nan 0.000 0.432 40 E N 0.158 120.375 120.200 0.028 0.000 2.153 40 E HA -0.215 4.131 4.350 -0.005 0.000 0.194 40 E C 1.945 178.555 176.600 0.016 0.000 0.988 40 E CA 1.065 57.476 56.400 0.019 0.000 0.811 40 E CB -0.176 29.537 29.700 0.021 0.000 0.746 40 E HN 0.606 nan 8.360 nan 0.000 0.466 41 E N 0.311 120.522 120.200 0.019 0.000 2.347 41 E HA -0.068 4.278 4.350 -0.005 0.000 0.196 41 E C 1.411 178.017 176.600 0.010 0.000 1.008 41 E CA 0.821 57.230 56.400 0.014 0.000 0.852 41 E CB 0.298 30.008 29.700 0.015 0.000 0.783 41 E HN 0.136 nan 8.360 nan 0.000 0.505 42 V N -2.387 117.534 119.914 0.011 0.000 3.006 42 V HA 0.242 4.358 4.120 -0.005 0.000 0.357 42 V C 1.148 177.246 176.094 0.007 0.000 1.377 42 V CA -0.461 61.843 62.300 0.006 0.000 1.198 42 V CB 0.254 32.081 31.823 0.006 0.000 1.216 42 V HN -0.026 nan 8.190 nan 0.000 0.520 43 K N 0.801 121.206 120.400 0.009 0.000 2.059 43 K HA -0.208 4.109 4.320 -0.005 0.000 0.212 43 K C 2.085 178.687 176.600 0.005 0.000 1.050 43 K CA 2.464 58.757 56.287 0.010 0.000 0.927 43 K CB -0.053 32.451 32.500 0.007 0.000 0.714 43 K HN 0.608 nan 8.250 nan 0.000 0.447 44 E N 0.688 120.886 120.200 -0.003 0.000 2.077 44 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 44 E C 1.977 178.563 176.600 -0.023 0.000 0.989 44 E CA 1.252 57.645 56.400 -0.011 0.000 0.800 44 E CB -0.006 29.687 29.700 -0.012 0.000 0.746 44 E HN 0.298 nan 8.360 nan 0.000 0.452 45 K N 0.600 120.983 120.400 -0.028 0.000 2.097 45 K HA -0.048 4.269 4.320 -0.005 0.000 0.205 45 K C 2.319 178.875 176.600 -0.073 0.000 1.050 45 K CA 0.591 56.846 56.287 -0.053 0.000 0.938 45 K CB -0.087 32.384 32.500 -0.049 0.000 0.718 45 K HN 0.048 nan 8.250 nan 0.000 0.442 46 L N 0.449 121.658 121.223 -0.023 0.000 2.042 46 L HA -0.219 4.117 4.340 -0.005 0.000 0.210 46 L C 2.257 179.142 176.870 0.024 0.000 1.076 46 L CA 1.059 55.919 54.840 0.034 0.000 0.749 46 L CB -0.450 41.669 42.059 0.101 0.000 0.893 46 L HN 0.022 nan 8.230 nan 0.000 0.432 47 V N -0.329 119.591 119.914 0.011 0.000 2.358 47 V HA -0.257 3.859 4.120 -0.005 0.000 0.246 47 V C 2.361 178.435 176.094 -0.034 0.000 1.047 47 V CA 1.681 63.987 62.300 0.010 0.000 1.035 47 V CB -0.470 31.356 31.823 0.005 0.000 0.658 47 V HN 0.458 nan 8.190 nan 0.000 0.452 48 E N -0.033 120.127 120.200 -0.066 0.000 2.085 48 E HA -0.217 4.130 4.350 -0.005 0.000 0.194 48 E C 2.219 178.719 176.600 -0.168 0.000 0.994 48 E CA 1.365 57.708 56.400 -0.094 0.000 0.801 48 E CB -0.179 29.468 29.700 -0.088 0.000 0.743 48 E HN 0.513 nan 8.360 nan 0.000 0.453 49 L N -0.786 120.258 121.223 -0.299 0.000 2.044 49 L HA -0.095 4.241 4.340 -0.005 0.000 0.205 49 L C 1.588 178.103 176.870 -0.592 0.000 1.075 49 L CA 0.933 55.412 54.840 -0.601 0.000 0.747 49 L CB 0.005 41.407 42.059 -1.094 0.000 0.903 49 L HN 0.091 nan 8.230 nan 0.000 0.435 50 F N -0.731 119.194 119.950 -0.042 0.000 2.706 50 F HA 0.460 4.984 4.527 -0.005 0.000 0.313 50 F C 1.115 176.894 175.800 -0.035 0.000 1.096 50 F CA -0.070 57.904 58.000 -0.043 0.000 1.219 50 F CB -0.000 38.966 39.000 -0.056 0.000 1.051 50 F HN 0.058 nan 8.300 nan 0.000 0.568 51 G N 0.237 109.097 108.800 0.100 0.000 2.756 51 G HA2 -0.032 3.925 3.960 -0.005 0.000 0.678 51 G HA3 -0.032 3.925 3.960 -0.005 0.000 0.678 51 G C 0.957 175.890 174.900 0.055 0.000 1.349 51 G CA -0.547 44.589 45.100 0.059 0.000 0.847 51 G HN 0.503 nan 8.290 nan 0.000 0.548 52 G N -0.384 108.434 108.800 0.030 0.000 2.470 52 G HA2 0.152 4.109 3.960 -0.005 0.000 0.220 52 G HA3 0.152 4.109 3.960 -0.005 0.000 0.220 52 G C 2.247 177.158 174.900 0.019 0.000 1.121 52 G CA 2.077 47.190 45.100 0.021 0.000 0.766 52 G HN 2.207 nan 8.290 nan 0.000 0.553 53 S N 0.512 116.225 115.700 0.021 0.000 2.465 53 S HA -0.132 4.335 4.470 -0.005 0.000 0.241 53 S C 2.091 176.691 174.600 -0.001 0.000 1.000 53 S CA 1.674 59.879 58.200 0.008 0.000 0.964 53 S CB -0.384 62.819 63.200 0.005 0.000 0.763 53 S HN 0.759 nan 8.310 nan 0.000 0.512 54 V N -1.688 118.232 119.914 0.009 0.000 3.647 54 V HA 0.517 4.634 4.120 -0.005 0.000 0.279 54 V C 0.252 176.343 176.094 -0.005 0.000 1.314 54 V CA -0.375 61.921 62.300 -0.006 0.000 1.125 54 V CB -0.690 31.139 31.823 0.009 0.000 0.907 54 V HN 0.415 nan 8.190 nan 0.000 0.434 55 L N 0.472 121.696 121.223 0.001 0.000 2.334 55 L HA 0.651 4.988 4.340 -0.005 0.000 0.276 55 L C 0.561 177.427 176.870 -0.006 0.000 1.014 55 L CA -0.154 54.685 54.840 -0.002 0.000 0.815 55 L CB 2.296 44.357 42.059 0.003 0.000 1.268 55 L HN 0.191 nan 8.230 nan 0.000 0.428 56 E N 0.929 121.124 120.200 -0.009 0.000 3.471 56 E HA 0.077 4.424 4.350 -0.005 0.000 0.253 56 E C 0.172 176.767 176.600 -0.007 0.000 1.036 56 E CA 0.469 56.863 56.400 -0.009 0.000 0.924 56 E CB 0.456 30.149 29.700 -0.013 0.000 3.088 56 E HN 0.742 nan 8.360 nan 0.000 0.570 57 D N 0.026 120.421 120.400 -0.008 0.000 2.982 57 D HA 0.277 4.914 4.640 -0.005 0.000 0.238 57 D C 0.867 177.164 176.300 -0.004 0.000 1.168 57 D CA 0.593 54.590 54.000 -0.006 0.000 0.947 57 D CB -1.273 nan 40.800 nan 0.000 1.147 57 D HN 0.572 nan 8.370 nan 0.000 0.450 58 G N -1.483 107.315 108.800 -0.003 0.000 2.184 58 G HA2 0.175 4.131 3.960 -0.005 0.000 0.264 58 G HA3 0.175 4.131 3.960 -0.005 0.000 0.264 58 G C 0.644 175.542 174.900 -0.002 0.000 0.975 58 G CA 1.163 46.262 45.100 -0.002 0.000 0.642 58 G HN 1.514 nan 8.290 nan 0.000 0.536 59 K N -0.184 120.213 120.400 -0.006 0.000 2.350 59 K HA 0.902 5.219 4.320 -0.005 0.000 0.241 59 K C 0.244 176.836 176.600 -0.013 0.000 0.994 59 K CA -0.039 56.243 56.287 -0.008 0.000 0.839 59 K CB 1.636 34.130 32.500 -0.011 0.000 1.244 59 K HN 1.078 nan 8.250 nan 0.000 0.443 60 V N 2.494 122.398 119.914 -0.015 0.000 2.585 60 V HA 0.080 4.197 4.120 -0.005 0.000 0.296 60 V C 0.423 176.493 176.094 -0.041 0.000 1.035 60 V CA -0.544 61.742 62.300 -0.023 0.000 1.084 60 V CB 0.955 32.763 31.823 -0.024 0.000 0.953 60 V HN 0.902 nan 8.190 nan 0.000 0.483 61 N N 5.138 123.813 118.700 -0.042 0.000 2.500 61 N HA 0.216 4.953 4.740 -0.005 0.000 0.236 61 N C 1.061 176.529 175.510 -0.070 0.000 1.022 61 N CA -0.262 52.758 53.050 -0.051 0.000 0.935 61 N CB 0.661 39.125 38.487 -0.038 0.000 1.147 61 N HN 0.522 nan 8.380 nan 0.000 0.512 62 R N 1.414 121.859 120.500 -0.091 0.000 2.115 62 R HA -0.092 4.245 4.340 -0.005 0.000 0.230 62 R C 1.506 177.762 176.300 -0.074 0.000 1.111 62 R CA 0.909 56.945 56.100 -0.106 0.000 0.976 62 R CB 0.106 30.309 30.300 -0.163 0.000 0.870 62 R HN 0.346 nan 8.270 nan 0.000 0.445 63 K N 0.526 120.891 120.400 -0.057 0.000 2.002 63 K HA -0.139 4.178 4.320 -0.005 0.000 0.209 63 K C 2.322 178.897 176.600 -0.042 0.000 1.048 63 K CA 1.461 57.727 56.287 -0.035 0.000 0.930 63 K CB -0.306 32.177 32.500 -0.029 0.000 0.714 63 K HN 0.111 nan 8.250 nan 0.000 0.438 64 K N 0.249 120.617 120.400 -0.053 0.000 2.097 64 K HA 0.010 4.327 4.320 -0.005 0.000 0.206 64 K C 2.136 178.672 176.600 -0.108 0.000 1.049 64 K CA 1.335 57.584 56.287 -0.062 0.000 0.933 64 K CB -0.728 31.741 32.500 -0.051 0.000 0.717 64 K HN 0.314 nan 8.250 nan 0.000 0.442 65 L N 0.588 121.730 121.223 -0.136 0.000 2.056 65 L HA 0.090 4.427 4.340 -0.005 0.000 0.207 65 L C 2.305 179.004 176.870 -0.285 0.000 1.078 65 L CA 2.267 56.962 54.840 -0.241 0.000 0.749 65 L CB -1.102 40.827 42.059 -0.216 0.000 0.901 65 L HN 0.238 nan 8.230 nan 0.000 0.433 66 A N -0.354 122.372 122.820 -0.155 0.000 1.908 66 A HA -0.119 4.197 4.320 -0.005 0.000 0.218 66 A C 2.371 179.951 177.584 -0.007 0.000 1.181 66 A CA 1.637 53.654 52.037 -0.033 0.000 0.627 66 A CB -1.664 17.431 19.000 0.158 0.000 0.818 66 A HN 0.540 nan 8.150 nan 0.000 0.445 67 G N -0.125 108.653 108.800 -0.036 0.000 2.469 67 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.220 67 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.220 67 G C 1.517 176.373 174.900 -0.074 0.000 1.136 67 G CA 1.295 46.377 45.100 -0.029 0.000 0.759 67 G HN 0.504 nan 8.290 nan 0.000 0.562 68 I N 0.494 120.959 120.570 -0.174 0.000 2.206 68 I HA -0.092 4.074 4.170 -0.005 0.000 0.239 68 I C 2.930 178.870 176.117 -0.294 0.000 1.078 68 I CA 1.116 62.277 61.300 -0.232 0.000 1.367 68 I CB -0.257 37.520 38.000 -0.373 0.000 1.078 68 I HN 0.158 nan 8.210 nan 0.000 0.413 69 V N -2.051 117.573 119.914 -0.483 0.000 2.548 69 V HA -0.135 3.982 4.120 -0.005 0.000 0.249 69 V C 1.757 177.483 176.094 -0.614 0.000 1.055 69 V CA 1.347 63.294 62.300 -0.588 0.000 1.065 69 V CB -0.926 30.424 31.823 -0.788 0.000 0.681 69 V HN 0.217 nan 8.190 nan 0.000 0.462 70 F N 0.809 120.541 119.950 -0.362 0.000 2.693 70 F HA 0.407 4.932 4.527 -0.003 0.000 0.303 70 F C 1.890 177.628 175.800 -0.102 0.000 1.143 70 F CA -0.015 57.687 58.000 -0.495 0.000 1.389 70 F CB -0.179 38.611 39.000 -0.349 0.000 1.060 70 F HN 0.205 nan 8.300 nan 0.000 0.535 71 E N -0.754 119.493 120.200 0.079 0.000 2.489 71 E HA 0.139 4.486 4.350 -0.005 0.000 0.204 71 E C 0.244 176.959 176.600 0.191 0.000 1.006 71 E CA 0.228 56.724 56.400 0.160 0.000 0.936 71 E CB 0.668 30.413 29.700 0.076 0.000 1.002 71 E HN 0.109 nan 8.360 nan 0.000 0.488 72 S N -0.375 115.423 115.700 0.163 0.000 2.614 72 S HA 0.372 4.839 4.470 -0.005 0.000 0.275 72 S C 0.369 175.090 174.600 0.202 0.000 1.161 72 S CA -0.605 57.694 58.200 0.164 0.000 0.969 72 S CB 1.219 64.462 63.200 0.072 0.000 1.059 72 S HN -0.104 nan 8.310 nan 0.000 0.482 73 R N 2.373 123.051 120.500 0.296 0.000 2.096 73 R HA -0.037 4.300 4.340 -0.005 0.000 0.235 73 R C 2.050 178.424 176.300 0.124 0.000 1.127 73 R CA 1.862 58.123 56.100 0.268 0.000 0.968 73 R CB -0.146 30.284 30.300 0.217 0.000 0.861 73 R HN 0.826 nan 8.270 nan 0.000 0.440 74 E N 0.266 120.524 120.200 0.096 0.000 2.058 74 E HA -0.207 4.140 4.350 -0.005 0.000 0.194 74 E C 1.354 177.991 176.600 0.063 0.000 0.997 74 E CA 1.263 57.703 56.400 0.066 0.000 0.801 74 E CB 0.089 29.825 29.700 0.059 0.000 0.746 74 E HN 0.274 nan 8.360 nan 0.000 0.450 75 N N 0.526 119.267 118.700 0.069 0.000 2.216 75 N HA -0.135 4.602 4.740 -0.005 0.000 0.183 75 N C 1.764 177.293 175.510 0.032 0.000 1.017 75 N CA 0.479 53.598 53.050 0.116 0.000 0.861 75 N CB -0.341 38.197 38.487 0.085 0.000 0.986 75 N HN 0.150 nan 8.380 nan 0.000 0.428 76 L N 1.766 122.929 121.223 -0.100 0.000 2.046 76 L HA -0.091 4.246 4.340 -0.005 0.000 0.208 76 L C 1.751 178.568 176.870 -0.088 0.000 1.077 76 L CA 1.759 56.476 54.840 -0.204 0.000 0.747 76 L CB -0.467 41.424 42.059 -0.280 0.000 0.896 76 L HN 0.006 nan 8.230 nan 0.000 0.432 77 K N -0.687 119.705 120.400 -0.013 0.000 2.097 77 K HA -0.165 4.152 4.320 -0.005 0.000 0.206 77 K C 2.061 178.651 176.600 -0.016 0.000 1.049 77 K CA 1.391 57.676 56.287 -0.003 0.000 0.933 77 K CB -0.098 32.420 32.500 0.029 0.000 0.717 77 K HN 0.323 nan 8.250 nan 0.000 0.442 78 K N 0.612 121.020 120.400 0.013 0.000 2.063 78 K HA -0.170 4.146 4.320 -0.005 0.000 0.208 78 K C 2.090 178.691 176.600 0.001 0.000 1.048 78 K CA 1.102 57.388 56.287 -0.002 0.000 0.928 78 K CB -0.181 32.310 32.500 -0.014 0.000 0.713 78 K HN 0.034 nan 8.250 nan 0.000 0.442 79 L N 1.921 123.187 121.223 0.071 0.000 2.027 79 L HA -0.144 4.193 4.340 -0.005 0.000 0.206 79 L C 1.889 178.673 176.870 -0.143 0.000 1.074 79 L CA 1.745 56.602 54.840 0.028 0.000 0.745 79 L CB -0.286 41.766 42.059 -0.013 0.000 0.898 79 L HN 0.130 nan 8.230 nan 0.000 0.433 80 E N -0.640 119.411 120.200 -0.248 0.000 2.058 80 E HA -0.281 4.066 4.350 -0.005 0.000 0.194 80 E C 2.115 178.543 176.600 -0.287 0.000 0.997 80 E CA 1.495 57.575 56.400 -0.533 0.000 0.801 80 E CB -0.409 29.033 29.700 -0.429 0.000 0.746 80 E HN 0.351 nan 8.360 nan 0.000 0.450 81 L N 0.906 122.060 121.223 -0.115 0.000 2.127 81 L HA -0.147 4.190 4.340 -0.005 0.000 0.211 81 L C 2.091 178.940 176.870 -0.035 0.000 1.089 81 L CA 1.256 56.073 54.840 -0.039 0.000 0.757 81 L CB -0.371 41.671 42.059 -0.028 0.000 0.899 81 L HN 0.132 nan 8.230 nan 0.000 0.434 82 L N -1.321 119.868 121.223 -0.056 0.000 2.095 82 L HA -0.044 4.293 4.340 -0.005 0.000 0.204 82 L C 2.239 179.098 176.870 -0.019 0.000 1.080 82 L CA 1.955 56.773 54.840 -0.037 0.000 0.759 82 L CB -0.339 41.697 42.059 -0.040 0.000 0.914 82 L HN 0.238 nan 8.230 nan 0.000 0.439 83 V N -5.453 114.438 119.914 -0.038 0.000 3.263 83 V HA 0.026 4.142 4.120 -0.005 0.000 0.248 83 V C 2.195 178.344 176.094 0.092 0.000 1.145 83 V CA 0.695 63.000 62.300 0.009 0.000 1.107 83 V CB -0.913 30.912 31.823 0.002 0.000 0.797 83 V HN 0.469 nan 8.190 nan 0.000 0.467 84 H N 1.853 120.929 119.070 0.011 0.000 2.352 84 H HA -0.051 4.502 4.556 -0.005 0.000 0.299 84 H C -0.197 175.135 175.328 0.006 0.000 1.097 84 H CA 1.988 58.042 56.048 0.010 0.000 1.311 84 H CB -1.001 28.768 29.762 0.012 0.000 1.377 84 H HN 0.466 nan 8.280 nan 0.000 0.504 85 P HA -0.109 nan 4.420 nan 0.000 0.216 85 P C 0.278 177.606 177.300 0.046 0.000 1.153 85 P CA 0.860 64.000 63.100 0.067 0.000 0.848 85 P CB 0.057 31.785 31.700 0.046 0.000 0.787 89 K N 1.755 122.154 120.400 -0.001 0.000 2.063 89 K HA -0.109 4.207 4.320 -0.005 0.000 0.208 89 K C 1.997 178.590 176.600 -0.012 0.000 1.048 89 K CA 2.202 58.486 56.287 -0.005 0.000 0.928 89 K CB -0.147 32.354 32.500 0.002 0.000 0.713 89 K HN 0.205 nan 8.250 nan 0.000 0.442 90 R N -0.042 120.452 120.500 -0.009 0.000 2.075 90 R HA 0.025 4.362 4.340 -0.005 0.000 0.232 90 R C 2.249 178.533 176.300 -0.027 0.000 1.126 90 R CA 1.893 57.985 56.100 -0.014 0.000 0.963 90 R CB -0.881 29.417 30.300 -0.003 0.000 0.858 90 R HN 0.247 nan 8.270 nan 0.000 0.435 91 V N 0.779 120.676 119.914 -0.028 0.000 2.287 91 V HA -0.290 3.827 4.120 -0.005 0.000 0.248 91 V C 2.409 178.468 176.094 -0.058 0.000 1.053 91 V CA 2.308 64.583 62.300 -0.042 0.000 1.027 91 V CB -0.583 31.216 31.823 -0.039 0.000 0.646 91 V HN 0.475 nan 8.190 nan 0.000 0.447 92 Q N -0.293 119.478 119.800 -0.048 0.000 2.096 92 Q HA -0.256 4.081 4.340 -0.005 0.000 0.204 92 Q C 2.198 178.159 176.000 -0.065 0.000 0.982 92 Q CA 2.136 57.908 55.803 -0.051 0.000 0.850 92 Q CB -0.130 28.590 28.738 -0.030 0.000 0.901 92 Q HN 0.705 nan 8.270 nan 0.000 0.422 93 E N -0.180 119.986 120.200 -0.056 0.000 2.077 93 E HA -0.190 4.157 4.350 -0.005 0.000 0.193 93 E C 1.893 178.431 176.600 -0.103 0.000 0.989 93 E CA 1.354 57.716 56.400 -0.064 0.000 0.800 93 E CB -0.075 29.598 29.700 -0.045 0.000 0.746 93 E HN 0.428 nan 8.360 nan 0.000 0.452 94 I N 0.727 121.232 120.570 -0.109 0.000 2.179 94 I HA -0.279 3.888 4.170 -0.005 0.000 0.242 94 I C 2.258 178.232 176.117 -0.239 0.000 1.088 94 I CA 0.975 62.181 61.300 -0.157 0.000 1.357 94 I CB -0.187 37.744 38.000 -0.115 0.000 1.051 94 I HN 0.127 nan 8.210 nan 0.000 0.409 95 I N 0.993 121.429 120.570 -0.223 0.000 2.163 95 I HA -0.337 3.829 4.170 -0.005 0.000 0.243 95 I C 2.058 177.954 176.117 -0.369 0.000 1.085 95 I CA 1.458 62.556 61.300 -0.336 0.000 1.347 95 I CB -0.576 37.266 38.000 -0.263 0.000 1.044 95 I HN 0.329 nan 8.210 nan 0.000 0.408 96 N N 1.043 119.621 118.700 -0.203 0.000 2.289 96 N HA -0.145 4.592 4.740 -0.005 0.000 0.184 96 N C 1.391 176.767 175.510 -0.223 0.000 1.016 96 N CA 1.169 54.149 53.050 -0.117 0.000 0.872 96 N CB -0.185 38.275 38.487 -0.044 0.000 0.973 96 N HN 0.399 nan 8.380 nan 0.000 0.433 97 K N -0.590 119.609 120.400 -0.336 0.000 2.374 97 K HA 0.177 4.494 4.320 -0.005 0.000 0.196 97 K C -0.273 175.880 176.600 -0.745 0.000 1.023 97 K CA 0.254 56.227 56.287 -0.523 0.000 1.103 97 K CB 0.700 33.036 32.500 -0.274 0.000 0.848 97 K HN -0.041 nan 8.250 nan 0.000 0.528 98 T N 0.254 114.465 114.554 -0.572 0.000 2.848 98 T HA 0.322 4.669 4.350 -0.005 0.000 0.285 98 T C -0.483 174.151 174.700 -0.110 0.000 0.995 98 T CA -0.659 61.216 62.100 -0.375 0.000 0.970 98 T CB 2.003 70.598 68.868 -0.454 0.000 0.976 98 T HN -0.144 nan 8.240 nan 0.000 0.441 99 S N 1.357 117.114 115.700 0.096 0.000 2.690 99 S HA 0.906 5.372 4.470 -0.005 0.000 0.291 99 S C 0.837 175.551 174.600 0.191 0.000 1.138 99 S CA 0.169 58.515 58.200 0.243 0.000 1.013 99 S CB 1.345 64.713 63.200 0.281 0.000 1.053 99 S HN 1.316 nan 8.310 nan 0.000 0.539 100 G N 0.381 109.334 108.800 0.255 0.000 2.527 100 G HA2 -0.145 3.811 3.960 -0.005 0.000 0.227 100 G HA3 -0.145 3.811 3.960 -0.005 0.000 0.227 100 G C -0.985 174.062 174.900 0.246 0.000 1.291 100 G CA -0.292 44.980 45.100 0.287 0.000 0.904 100 G HN 0.862 nan 8.290 nan 0.000 0.577 101 L N 0.884 122.181 121.223 0.122 0.000 2.313 101 L HA 0.758 5.095 4.340 -0.005 0.000 0.282 101 L C 0.176 177.004 176.870 -0.071 0.000 1.092 101 L CA -0.328 54.408 54.840 -0.173 0.000 0.831 101 L CB 0.348 42.034 42.059 -0.622 0.000 1.159 101 L HN 0.486 nan 8.230 nan 0.000 0.442 102 I N 5.592 126.126 120.570 -0.060 0.000 2.433 102 I HA 0.411 4.578 4.170 -0.005 0.000 0.292 102 I C -0.818 175.267 176.117 -0.053 0.000 1.001 102 I CA -0.777 60.504 61.300 -0.032 0.000 1.119 102 I CB 2.021 39.976 38.000 -0.075 0.000 1.289 102 I HN 0.229 nan 8.210 nan 0.000 0.438 103 V N 7.270 127.163 119.914 -0.035 0.000 2.417 103 V HA 0.416 4.533 4.120 -0.005 0.000 0.291 103 V C 0.048 176.124 176.094 -0.030 0.000 1.024 103 V CA -0.487 61.783 62.300 -0.051 0.000 0.861 103 V CB 1.931 33.713 31.823 -0.068 0.000 0.985 103 V HN 0.474 nan 8.190 nan 0.000 0.436 104 I N 4.476 125.025 120.570 -0.034 0.000 2.287 104 I HA 0.307 4.474 4.170 -0.005 0.000 0.290 104 I C 0.449 176.547 176.117 -0.032 0.000 1.069 104 I CA -0.050 61.232 61.300 -0.031 0.000 1.237 104 I CB 0.887 38.867 38.000 -0.033 0.000 1.418 104 I HN 0.686 nan 8.210 nan 0.000 0.481 105 E N 6.901 127.082 120.200 -0.032 0.000 2.089 105 E HA 0.621 4.968 4.350 -0.005 0.000 0.284 105 E C -0.977 175.606 176.600 -0.029 0.000 1.023 105 E CA -0.492 55.889 56.400 -0.032 0.000 0.819 105 E CB 0.936 30.615 29.700 -0.035 0.000 1.076 105 E HN 0.716 nan 8.360 nan 0.000 0.396 106 A N 3.723 126.530 122.820 -0.023 0.000 2.500 106 A HA 0.535 4.852 4.320 -0.005 0.000 0.288 106 A C 0.349 177.928 177.584 -0.007 0.000 1.045 106 A CA 0.043 52.070 52.037 -0.017 0.000 0.830 106 A CB 0.934 19.917 19.000 -0.029 0.000 1.337 106 A HN 0.700 nan 8.150 nan 0.000 0.400 107 A N 1.940 124.765 122.820 0.008 0.000 1.927 107 A HA -0.059 4.257 4.320 -0.005 0.000 0.220 107 A C 1.267 178.863 177.584 0.021 0.000 1.185 107 A CA 1.932 53.981 52.037 0.020 0.000 0.639 107 A CB -0.508 18.516 19.000 0.040 0.000 0.820 107 A HN 1.028 nan 8.150 nan 0.000 0.451 108 L N -0.100 121.133 121.223 0.016 0.000 2.851 108 L HA 0.169 4.506 4.340 -0.005 0.000 0.237 108 L C 1.622 178.465 176.870 -0.045 0.000 1.257 108 L CA -0.380 54.460 54.840 -0.000 0.000 1.061 108 L CB -0.216 41.847 42.059 0.007 0.000 1.372 108 L HN 0.320 nan 8.230 nan 0.000 0.493 109 L N 0.920 122.124 121.223 -0.032 0.000 1.997 109 L HA -0.285 4.052 4.340 -0.005 0.000 0.216 109 L C 2.612 179.457 176.870 -0.042 0.000 1.074 109 L CA 2.113 56.929 54.840 -0.039 0.000 0.763 109 L CB -0.241 41.803 42.059 -0.024 0.000 0.890 109 L HN 0.318 nan 8.230 nan 0.000 0.434 110 K N -0.889 119.496 120.400 -0.024 0.000 2.031 110 K HA -0.118 4.199 4.320 -0.005 0.000 0.205 110 K C 1.457 178.043 176.600 -0.023 0.000 1.049 110 K CA 0.463 56.739 56.287 -0.018 0.000 0.939 110 K CB -0.094 32.404 32.500 -0.003 0.000 0.717 110 K HN 0.225 nan 8.250 nan 0.000 0.438 114 L N 1.261 122.452 121.223 -0.053 0.000 2.275 114 L HA 0.016 4.353 4.340 -0.005 0.000 0.215 114 L C 2.669 179.519 176.870 -0.032 0.000 1.119 114 L CA 1.468 56.281 54.840 -0.045 0.000 0.790 114 L CB -0.193 41.833 42.059 -0.055 0.000 0.919 114 L HN 0.343 nan 8.230 nan 0.000 0.443 115 D N -0.523 119.860 120.400 -0.029 0.000 2.221 115 D HA -0.244 4.393 4.640 -0.005 0.000 0.204 115 D C 1.773 178.061 176.300 -0.019 0.000 0.982 115 D CA 1.037 55.025 54.000 -0.020 0.000 0.857 115 D CB -0.307 40.484 40.800 -0.015 0.000 0.934 115 D HN 0.321 nan 8.370 nan 0.000 0.475 116 Q N 0.028 119.816 119.800 -0.019 0.000 2.369 116 Q HA 0.077 4.414 4.340 -0.005 0.000 0.206 116 Q C 2.342 178.333 176.000 -0.014 0.000 0.963 116 Q CA 0.328 56.121 55.803 -0.016 0.000 0.894 116 Q CB -0.066 28.664 28.738 -0.013 0.000 0.965 116 Q HN 0.482 nan 8.270 nan 0.000 0.475 117 L N -0.486 120.728 121.223 -0.015 0.000 2.554 117 L HA 0.066 4.403 4.340 -0.005 0.000 0.226 117 L C 0.584 177.452 176.870 -0.004 0.000 1.137 117 L CA -0.184 54.651 54.840 -0.008 0.000 0.863 117 L CB 0.035 42.085 42.059 -0.016 0.000 0.985 117 L HN 0.034 nan 8.230 nan 0.000 0.451 118 C N 0.458 119.749 119.300 -0.015 0.000 2.350 118 C HA 0.160 4.617 4.460 -0.005 0.000 0.348 118 C C 1.678 176.638 174.990 -0.051 0.000 1.260 118 C CA -0.912 58.095 59.018 -0.018 0.000 1.966 118 C CB 1.407 29.139 27.740 -0.015 0.000 2.380 118 C HN 0.390 nan 8.230 nan 0.000 0.535 119 D N 0.094 120.454 120.400 -0.067 0.000 2.149 119 D HA -0.015 4.621 4.640 -0.005 0.000 0.201 119 D C 0.485 176.485 176.300 -0.500 0.000 0.972 119 D CA 1.489 55.355 54.000 -0.225 0.000 0.835 119 D CB 0.228 40.938 40.800 -0.149 0.000 0.966 119 D HN 0.663 nan 8.370 nan 0.000 0.476 120 H N -1.187 117.890 119.070 0.011 0.000 2.980 120 H HA 0.435 4.988 4.556 -0.005 0.000 0.367 120 H C -0.851 174.469 175.328 -0.014 0.000 1.206 120 H CA -0.624 55.424 56.048 0.000 0.000 1.126 120 H CB 2.212 31.974 29.762 0.000 0.000 1.838 120 H HN -0.289 nan 8.280 nan 0.000 0.552 121 V N 3.095 123.078 119.914 0.116 0.000 2.588 121 V HA 0.350 4.467 4.120 -0.005 0.000 0.304 121 V C 0.140 176.253 176.094 0.032 0.000 1.042 121 V CA -0.601 61.728 62.300 0.048 0.000 0.877 121 V CB 2.009 33.848 31.823 0.026 0.000 0.996 121 V HN 0.493 nan 8.190 nan 0.000 0.425 122 I N 3.328 123.901 120.570 0.005 0.000 2.354 122 I HA 0.406 4.573 4.170 -0.005 0.000 0.292 122 I C 0.103 176.214 176.117 -0.010 0.000 0.989 122 I CA -0.100 61.193 61.300 -0.011 0.000 1.188 122 I CB 1.965 39.945 38.000 -0.034 0.000 1.342 122 I HN 0.536 nan 8.210 nan 0.000 0.457 123 T N 5.842 120.392 114.554 -0.007 0.000 2.749 123 T HA 0.355 4.702 4.350 -0.005 0.000 0.287 123 T C -0.044 174.651 174.700 -0.009 0.000 0.970 123 T CA -0.431 61.666 62.100 -0.006 0.000 0.980 123 T CB 1.384 70.251 68.868 -0.001 0.000 0.924 123 T HN 0.158 nan 8.240 nan 0.000 0.456 124 V N 5.077 124.985 119.914 -0.010 0.000 2.498 124 V HA 0.507 4.624 4.120 -0.005 0.000 0.279 124 V C 0.425 176.516 176.094 -0.006 0.000 1.048 124 V CA -0.550 61.744 62.300 -0.010 0.000 0.967 124 V CB 0.919 32.735 31.823 -0.012 0.000 0.988 124 V HN 0.771 nan 8.190 nan 0.000 0.473 125 V N 1.881 121.791 119.914 -0.006 0.000 3.001 125 V HA 1.095 5.212 4.120 -0.005 0.000 0.314 125 V C -0.267 175.824 176.094 -0.004 0.000 1.099 125 V CA -0.703 61.595 62.300 -0.004 0.000 0.989 125 V CB 1.745 33.566 31.823 -0.003 0.000 1.040 125 V HN 1.282 nan 8.190 nan 0.000 0.434 126 A N 1.774 124.592 122.820 -0.004 0.000 2.589 126 A HA 0.837 5.154 4.320 -0.005 0.000 0.296 126 A C -0.226 177.355 177.584 -0.005 0.000 1.062 126 A CA -0.080 51.954 52.037 -0.005 0.000 0.686 126 A CB 1.316 20.313 19.000 -0.005 0.000 1.282 126 A HN 2.188 nan 8.150 nan 0.000 0.404 127 S N 0.882 116.579 115.700 -0.005 0.000 2.573 127 S HA 0.223 4.690 4.470 -0.005 0.000 0.277 127 S C 1.207 175.803 174.600 -0.007 0.000 1.346 127 S CA 0.452 58.648 58.200 -0.006 0.000 1.034 127 S CB 0.731 63.927 63.200 -0.005 0.000 0.879 127 S HN 1.001 nan 8.310 nan 0.000 0.528 128 R N 1.024 121.519 120.500 -0.008 0.000 2.096 128 R HA -0.186 4.151 4.340 -0.005 0.000 0.240 128 R C 2.220 178.514 176.300 -0.010 0.000 1.139 128 R CA 2.071 58.165 56.100 -0.010 0.000 0.952 128 R CB -0.508 29.785 30.300 -0.011 0.000 0.854 128 R HN 0.932 nan 8.270 nan 0.000 0.436 129 E N -0.898 119.297 120.200 -0.009 0.000 2.077 129 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 129 E C 1.635 178.230 176.600 -0.008 0.000 0.989 129 E CA 1.836 58.231 56.400 -0.008 0.000 0.800 129 E CB 0.080 29.776 29.700 -0.007 0.000 0.746 129 E HN 0.386 nan 8.360 nan 0.000 0.452 130 T N 0.835 115.385 114.554 -0.007 0.000 2.746 130 T HA -0.129 4.218 4.350 -0.005 0.000 0.267 130 T C 1.849 176.544 174.700 -0.008 0.000 1.039 130 T CA 1.096 63.191 62.100 -0.007 0.000 1.142 130 T CB -0.148 68.717 68.868 -0.006 0.000 0.866 130 T HN 0.155 nan 8.240 nan 0.000 0.444 131 I N 0.772 121.336 120.570 -0.009 0.000 2.179 131 I HA -0.144 4.023 4.170 -0.005 0.000 0.242 131 I C 2.212 178.321 176.117 -0.013 0.000 1.088 131 I CA 1.227 62.520 61.300 -0.011 0.000 1.357 131 I CB -0.387 37.605 38.000 -0.012 0.000 1.051 131 I HN 0.204 nan 8.210 nan 0.000 0.409 132 L N 0.108 121.323 121.223 -0.013 0.000 2.083 132 L HA -0.208 4.129 4.340 -0.005 0.000 0.209 132 L C 2.782 179.645 176.870 -0.013 0.000 1.083 132 L CA 1.103 55.934 54.840 -0.014 0.000 0.752 132 L CB -0.748 41.303 42.059 -0.014 0.000 0.899 132 L HN 0.044 nan 8.230 nan 0.000 0.433 133 K N -0.112 120.282 120.400 -0.010 0.000 2.147 133 K HA -0.119 4.198 4.320 -0.005 0.000 0.205 133 K C 2.143 178.738 176.600 -0.009 0.000 1.049 133 K CA 1.218 57.499 56.287 -0.009 0.000 0.936 133 K CB -0.406 32.090 32.500 -0.007 0.000 0.722 133 K HN 0.462 nan 8.250 nan 0.000 0.446 134 R N -0.301 120.193 120.500 -0.010 0.000 2.112 134 R HA 0.158 4.495 4.340 -0.005 0.000 0.216 134 R C 0.875 177.168 176.300 -0.012 0.000 1.080 134 R CA 0.512 56.606 56.100 -0.010 0.000 0.996 134 R CB 0.166 30.460 30.300 -0.009 0.000 0.902 134 R HN 0.129 nan 8.270 nan 0.000 0.449 135 N N 0.176 118.866 118.700 -0.015 0.000 2.295 135 N HA 0.073 4.810 4.740 -0.005 0.000 0.293 135 N C 0.119 175.615 175.510 -0.024 0.000 1.040 135 N CA -0.356 52.682 53.050 -0.020 0.000 0.840 135 N CB 1.622 40.095 38.487 -0.023 0.000 1.468 135 N HN 0.025 nan 8.380 nan 0.000 0.478 136 R N 2.174 122.659 120.500 -0.025 0.000 2.127 136 R HA 0.146 4.483 4.340 -0.005 0.000 0.217 136 R C 0.585 176.863 176.300 -0.035 0.000 1.074 136 R CA 0.822 56.907 56.100 -0.025 0.000 0.991 136 R CB -0.011 30.277 30.300 -0.020 0.000 0.895 136 R HN 0.523 nan 8.270 nan 0.000 0.450 137 E N 1.359 121.530 120.200 -0.049 0.000 2.347 137 E HA -0.035 4.312 4.350 -0.005 0.000 0.196 137 E C 1.933 178.478 176.600 -0.092 0.000 1.008 137 E CA 0.690 57.043 56.400 -0.079 0.000 0.852 137 E CB 0.063 29.700 29.700 -0.105 0.000 0.783 137 E HN 0.495 nan 8.360 nan 0.000 0.505 138 A N 1.778 124.559 122.820 -0.065 0.000 1.902 138 A HA -0.247 4.069 4.320 -0.005 0.000 0.217 138 A C 1.925 179.480 177.584 -0.049 0.000 1.181 138 A CA 1.598 53.600 52.037 -0.060 0.000 0.623 138 A CB -0.369 18.608 19.000 -0.038 0.000 0.818 138 A HN 0.134 nan 8.150 nan 0.000 0.443 139 D N -0.442 119.935 120.400 -0.038 0.000 2.126 139 D HA -0.219 4.418 4.640 -0.005 0.000 0.190 139 D C 2.117 178.405 176.300 -0.021 0.000 1.001 139 D CA 1.575 55.559 54.000 -0.026 0.000 0.841 139 D CB -0.244 40.545 40.800 -0.019 0.000 0.949 139 D HN 0.456 nan 8.370 nan 0.000 0.446 140 R N -0.131 120.352 120.500 -0.029 0.000 2.090 140 R HA 0.025 4.362 4.340 -0.005 0.000 0.228 140 R C 2.330 178.651 176.300 0.035 0.000 1.110 140 R CA 0.792 56.897 56.100 0.008 0.000 0.973 140 R CB 0.126 30.417 30.300 -0.015 0.000 0.869 140 R HN 0.129 nan 8.270 nan 0.000 0.440 141 R N -0.155 120.279 120.500 -0.110 0.000 2.210 141 R HA 0.092 4.429 4.340 -0.005 0.000 0.203 141 R C 2.259 178.592 176.300 0.054 0.000 1.010 141 R CA 0.289 56.295 56.100 -0.157 0.000 1.008 141 R CB 0.010 30.036 30.300 -0.456 0.000 0.923 141 R HN 0.194 nan 8.270 nan 0.000 0.469 142 L N 1.033 122.261 121.223 0.008 0.000 2.127 142 L HA -0.198 4.139 4.340 -0.005 0.000 0.211 142 L C 1.934 178.802 176.870 -0.003 0.000 1.089 142 L CA 1.472 56.318 54.840 0.011 0.000 0.757 142 L CB -0.267 41.783 42.059 -0.014 0.000 0.899 142 L HN 0.107 nan 8.230 nan 0.000 0.434 143 K N -0.353 120.015 120.400 -0.055 0.000 2.281 143 K HA -0.146 4.171 4.320 -0.005 0.000 0.203 143 K C 1.040 177.395 176.600 -0.407 0.000 1.046 143 K CA 1.270 57.405 56.287 -0.252 0.000 0.938 143 K CB -0.094 32.184 32.500 -0.369 0.000 0.737 143 K HN 0.203 nan 8.250 nan 0.000 0.458 144 F N 0.529 120.514 119.950 0.059 0.000 2.668 144 F HA 0.162 4.684 4.527 -0.008 0.000 0.297 144 F C 0.851 176.703 175.800 0.086 0.000 1.124 144 F CA -0.054 58.009 58.000 0.105 0.000 1.353 144 F CB 0.418 39.551 39.000 0.220 0.000 0.992 144 F HN -0.093 nan 8.300 nan 0.000 0.524 145 Q N -0.566 119.316 119.800 0.138 0.000 2.112 145 Q HA 0.090 4.427 4.340 -0.005 0.000 0.222 145 Q C 1.111 177.141 176.000 0.050 0.000 0.798 145 Q CA -0.007 55.856 55.803 0.101 0.000 1.060 145 Q CB 0.406 29.192 28.738 0.081 0.000 1.184 145 Q HN 0.481 nan 8.270 nan 0.000 0.475 146 E N 1.708 121.924 120.200 0.027 0.000 2.209 146 E HA -0.192 4.154 4.350 -0.005 0.000 0.196 146 E C 1.120 177.732 176.600 0.020 0.000 0.993 146 E CA 1.419 57.824 56.400 0.009 0.000 0.819 146 E CB 0.158 29.851 29.700 -0.012 0.000 0.745 146 E HN 0.411 nan 8.360 nan 0.000 0.477 147 D N 0.415 120.836 120.400 0.035 0.000 2.349 147 D HA -0.076 4.561 4.640 -0.005 0.000 0.224 147 D C 0.521 176.839 176.300 0.031 0.000 1.029 147 D CA 0.107 54.127 54.000 0.033 0.000 0.879 147 D CB -0.151 40.675 40.800 0.043 0.000 0.906 147 D HN 0.154 nan 8.370 nan 0.000 0.528 148 I N 2.413 123.003 120.570 0.033 0.000 2.243 148 I HA 0.080 4.247 4.170 -0.005 0.000 0.297 148 I C 0.389 176.516 176.117 0.017 0.000 1.161 148 I CA -0.738 60.578 61.300 0.026 0.000 1.298 148 I CB 0.631 38.650 38.000 0.031 0.000 1.475 148 I HN -0.109 nan 8.210 nan 0.000 0.561 149 V N 4.135 124.057 119.914 0.013 0.000 2.834 149 V HA 0.632 4.749 4.120 -0.005 0.000 0.313 149 V C -2.443 173.655 176.094 0.007 0.000 1.060 149 V CA -2.480 59.825 62.300 0.009 0.000 0.989 149 V CB 0.824 32.652 31.823 0.008 0.000 1.041 149 V HN 0.360 nan 8.190 nan 0.000 0.459 150 P HA 0.279 nan 4.420 nan 0.000 0.263 150 P C -0.889 176.414 177.300 0.006 0.000 1.195 150 P CA 0.263 63.366 63.100 0.004 0.000 0.762 150 P CB 0.140 31.841 31.700 0.003 0.000 0.799 151 Q N 1.904 121.708 119.800 0.006 0.000 2.416 151 Q HA 0.599 4.936 4.340 -0.005 0.000 0.281 151 Q C 0.294 176.302 176.000 0.013 0.000 1.067 151 Q CA -0.699 55.110 55.803 0.009 0.000 0.809 151 Q CB 1.640 30.383 28.738 0.008 0.000 1.418 151 Q HN 0.530 nan 8.270 nan 0.000 0.411 152 G N 1.682 110.494 108.800 0.019 0.000 2.565 152 G HA2 -0.305 3.651 3.960 -0.005 0.000 0.295 152 G HA3 -0.305 3.651 3.960 -0.005 0.000 0.295 152 G C -0.374 174.539 174.900 0.022 0.000 1.165 152 G CA 0.194 45.313 45.100 0.031 0.000 0.977 152 G HN 0.777 nan 8.290 nan 0.000 0.546 153 I N 1.069 121.648 120.570 0.016 0.000 2.312 153 I HA 0.470 4.637 4.170 -0.005 0.000 0.290 153 I C 0.365 176.479 176.117 -0.006 0.000 1.008 153 I CA -0.690 60.610 61.300 -0.000 0.000 1.226 153 I CB 1.772 39.763 38.000 -0.017 0.000 1.371 153 I HN 0.320 nan 8.210 nan 0.000 0.468 154 V N 7.602 127.513 119.914 -0.005 0.000 2.461 154 V HA 0.233 4.350 4.120 -0.005 0.000 0.275 154 V C 0.090 176.178 176.094 -0.010 0.000 1.047 154 V CA -0.445 61.851 62.300 -0.006 0.000 0.955 154 V CB 1.506 33.327 31.823 -0.003 0.000 0.988 154 V HN 0.401 nan 8.190 nan 0.000 0.471 155 V N 5.263 125.170 119.914 -0.012 0.000 2.326 155 V HA 0.565 4.682 4.120 -0.005 0.000 0.281 155 V C 0.505 176.593 176.094 -0.010 0.000 1.015 155 V CA -0.658 61.633 62.300 -0.013 0.000 0.823 155 V CB 1.445 33.256 31.823 -0.020 0.000 1.009 155 V HN 0.962 nan 8.190 nan 0.000 0.436 156 A N 3.878 126.694 122.820 -0.007 0.000 2.409 156 A HA 0.516 4.832 4.320 -0.005 0.000 0.262 156 A C 0.383 177.964 177.584 -0.005 0.000 1.113 156 A CA -0.052 51.982 52.037 -0.005 0.000 0.790 156 A CB -0.019 18.979 19.000 -0.004 0.000 1.046 156 A HN 0.814 nan 8.150 nan 0.000 0.496 157 N N 2.005 120.702 118.700 -0.005 0.000 2.813 157 N HA 0.155 4.892 4.740 -0.005 0.000 0.282 157 N C -0.623 174.885 175.510 -0.003 0.000 1.748 157 N CA -0.290 52.758 53.050 -0.004 0.000 0.860 157 N CB 0.148 38.632 38.487 -0.005 0.000 1.204 157 N HN 0.570 nan 8.380 nan 0.000 0.490 158 N N -0.298 118.400 118.700 -0.003 0.000 2.235 158 N HA 0.093 4.830 4.740 -0.005 0.000 0.231 158 N C -0.129 175.380 175.510 -0.002 0.000 1.177 158 N CA 0.117 53.165 53.050 -0.003 0.000 0.874 158 N CB 0.810 39.295 38.487 -0.003 0.000 1.097 158 N HN 0.575 nan 8.380 nan 0.000 0.518 159 S N -0.712 114.987 115.700 -0.001 0.000 4.383 159 S HA 0.323 4.790 4.470 -0.005 0.000 0.216 159 S C 0.320 174.921 174.600 0.000 0.000 1.122 159 S CA -0.167 58.033 58.200 -0.000 0.000 1.745 159 S CB 0.400 63.600 63.200 0.001 0.000 1.094 159 S HN 0.058 nan 8.310 nan 0.000 0.754 160 T N 0.050 114.605 114.554 0.002 0.000 2.874 160 T HA 0.531 4.878 4.350 -0.005 0.000 0.281 160 T C 1.123 175.825 174.700 0.004 0.000 0.994 160 T CA -0.306 61.795 62.100 0.002 0.000 1.015 160 T CB 0.815 69.685 68.868 0.003 0.000 1.028 160 T HN 0.546 nan 8.240 nan 0.000 0.523 161 L N 0.475 121.701 121.223 0.004 0.000 2.046 161 L HA 0.016 4.353 4.340 -0.005 0.000 0.208 161 L C 2.591 179.467 176.870 0.010 0.000 1.077 161 L CA 1.909 56.753 54.840 0.006 0.000 0.747 161 L CB -1.121 40.941 42.059 0.005 0.000 0.896 161 L HN 0.968 nan 8.230 nan 0.000 0.432 162 E N -0.829 119.377 120.200 0.009 0.000 2.085 162 E HA -0.247 4.100 4.350 -0.005 0.000 0.194 162 E C 1.660 178.268 176.600 0.014 0.000 0.994 162 E CA 1.453 57.860 56.400 0.012 0.000 0.801 162 E CB -0.013 29.693 29.700 0.009 0.000 0.743 162 E HN 0.586 nan 8.360 nan 0.000 0.453 163 D N 0.436 120.842 120.400 0.010 0.000 2.144 163 D HA -0.150 4.487 4.640 -0.005 0.000 0.200 163 D C 2.032 178.338 176.300 0.010 0.000 0.978 163 D CA 0.496 54.501 54.000 0.010 0.000 0.833 163 D CB -0.125 40.679 40.800 0.006 0.000 0.961 163 D HN 0.181 nan 8.370 nan 0.000 0.470 164 L N 1.572 122.801 121.223 0.009 0.000 2.046 164 L HA -0.154 4.182 4.340 -0.005 0.000 0.208 164 L C 1.997 178.877 176.870 0.017 0.000 1.077 164 L CA 1.736 56.581 54.840 0.008 0.000 0.747 164 L CB -0.442 41.621 42.059 0.006 0.000 0.896 164 L HN -0.070 nan 8.230 nan 0.000 0.432 165 E N -1.154 119.062 120.200 0.026 0.000 2.110 165 E HA -0.227 4.120 4.350 -0.005 0.000 0.193 165 E C 2.243 178.874 176.600 0.052 0.000 0.988 165 E CA 1.513 57.940 56.400 0.045 0.000 0.804 165 E CB -0.022 29.704 29.700 0.045 0.000 0.745 165 E HN 0.239 nan 8.360 nan 0.000 0.458 166 K N 0.633 121.055 120.400 0.036 0.000 2.057 166 K HA -0.126 4.191 4.320 -0.005 0.000 0.207 166 K C 1.973 178.590 176.600 0.029 0.000 1.049 166 K CA 1.312 57.620 56.287 0.035 0.000 0.931 166 K CB -0.204 32.310 32.500 0.024 0.000 0.714 166 K HN 0.175 nan 8.250 nan 0.000 0.440 167 K N -0.061 120.349 120.400 0.016 0.000 2.057 167 K HA -0.018 4.298 4.320 -0.005 0.000 0.206 167 K C 2.121 178.715 176.600 -0.009 0.000 1.050 167 K CA 1.315 57.604 56.287 0.002 0.000 0.935 167 K CB -0.268 32.230 32.500 -0.003 0.000 0.715 167 K HN 0.023 nan 8.250 nan 0.000 0.439 168 V N 1.676 121.586 119.914 -0.007 0.000 2.358 168 V HA -0.241 3.876 4.120 -0.005 0.000 0.246 168 V C 2.307 178.365 176.094 -0.061 0.000 1.047 168 V CA 1.778 64.052 62.300 -0.044 0.000 1.035 168 V CB -0.339 31.470 31.823 -0.023 0.000 0.658 168 V HN 0.395 nan 8.190 nan 0.000 0.452 169 E N -0.071 120.154 120.200 0.043 0.000 2.051 169 E HA -0.249 4.098 4.350 -0.005 0.000 0.192 169 E C 2.208 178.838 176.600 0.049 0.000 0.991 169 E CA 1.364 57.835 56.400 0.118 0.000 0.799 169 E CB -0.005 29.795 29.700 0.167 0.000 0.748 169 E HN 0.574 nan 8.360 nan 0.000 0.449 170 E N 0.475 120.689 120.200 0.024 0.000 2.085 170 E HA -0.105 4.242 4.350 -0.005 0.000 0.194 170 E C 1.352 177.940 176.600 -0.020 0.000 0.994 170 E CA 0.431 56.836 56.400 0.009 0.000 0.801 170 E CB -0.370 29.332 29.700 0.004 0.000 0.743 170 E HN 0.127 nan 8.360 nan 0.000 0.453 174 L N 1.371 122.589 121.223 -0.008 0.000 2.027 174 L HA -0.031 4.306 4.340 -0.005 0.000 0.206 174 L C 2.384 179.221 176.870 -0.055 0.000 1.074 174 L CA 2.167 56.984 54.840 -0.038 0.000 0.745 174 L CB 0.254 42.270 42.059 -0.073 0.000 0.898 174 L HN 0.497 nan 8.230 nan 0.000 0.433 175 V N -6.119 113.753 119.914 -0.070 0.000 3.578 175 V HA 0.107 4.224 4.120 -0.005 0.000 0.290 175 V C 0.458 176.650 176.094 0.163 0.000 1.376 175 V CA -0.611 61.621 62.300 -0.113 0.000 1.083 175 V CB -0.100 31.491 31.823 -0.385 0.000 0.911 175 V HN 0.355 nan 8.190 nan 0.000 0.433 176 W N 0.000 121.265 121.300 -0.058 0.000 2.388 176 W HA 0.000 4.663 4.660 0.005 0.000 0.303 176 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 176 W CB 0.000 29.452 29.460 -0.014 0.000 1.126 176 W HN 0.000 nan 8.180 nan 0.000 0.535