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 1cfz_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRILVLGVGN ILLTDEAIGV RIVEALEQRY ILPDYVEILD GGTAGMELLG DATA SEQUENCE DMANRDHLII ADAIVSKKNA PGTMMILRDE EVPALFTNKI SPHQLGLADV DATA SEQUENCE LSALRFTGEF PKKLTLVGVI PESLEPHIGL TPTVEAMIEP ALEQVLAALR DATA SEQUENCE ESGVEAIPRS DS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.242 176.300 -0.097 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.228 0.000 0.988 1 M CB 0.000 32.346 32.600 -0.424 0.000 1.302 2 R N 5.405 125.914 120.500 0.014 0.000 2.393 2 R HA 0.792 5.132 4.340 -0.000 0.000 0.315 2 R C -1.291 175.076 176.300 0.112 0.000 0.952 2 R CA -0.628 55.520 56.100 0.081 0.000 0.842 2 R CB 1.547 31.876 30.300 0.049 0.000 1.163 2 R HN 0.702 nan 8.270 nan 0.000 0.450 3 I N 3.769 124.428 120.570 0.149 0.000 2.545 3 I HA 0.353 4.522 4.170 -0.000 0.000 0.292 3 I C -1.124 175.022 176.117 0.048 0.000 1.040 3 I CA -1.147 60.218 61.300 0.108 0.000 1.068 3 I CB 2.270 40.349 38.000 0.131 0.000 1.251 3 I HN 0.297 nan 8.210 nan 0.000 0.424 4 L N 7.588 128.819 121.223 0.012 0.000 2.381 4 L HA 0.576 4.916 4.340 -0.000 0.000 0.274 4 L C -1.139 175.706 176.870 -0.042 0.000 0.988 4 L CA -0.464 54.371 54.840 -0.009 0.000 0.824 4 L CB 1.915 43.974 42.059 0.000 0.000 1.263 4 L HN 0.289 nan 8.230 nan 0.000 0.410 5 V N 6.551 126.438 119.914 -0.046 0.000 2.318 5 V HA 0.375 4.495 4.120 -0.000 0.000 0.271 5 V C -0.034 176.043 176.094 -0.028 0.000 1.030 5 V CA -0.413 61.853 62.300 -0.056 0.000 0.844 5 V CB 1.162 32.946 31.823 -0.065 0.000 1.015 5 V HN 0.626 nan 8.190 nan 0.000 0.460 6 L N 4.783 125.998 121.223 -0.014 0.000 2.280 6 L HA 0.712 5.051 4.340 -0.000 0.000 0.287 6 L C 0.633 177.511 176.870 0.012 0.000 1.023 6 L CA -0.250 54.591 54.840 0.002 0.000 0.819 6 L CB 1.265 43.334 42.059 0.017 0.000 1.212 6 L HN 0.749 nan 8.230 nan 0.000 0.420 7 G N 4.536 113.338 108.800 0.004 0.000 2.319 7 G HA2 0.527 4.487 3.960 -0.000 0.000 0.308 7 G HA3 0.527 4.487 3.960 -0.000 0.000 0.308 7 G C -0.596 174.304 174.900 -0.000 0.000 1.117 7 G CA -0.301 44.803 45.100 0.006 0.000 0.903 7 G HN 0.482 nan 8.290 nan 0.000 0.436 8 V N 0.626 120.548 119.914 0.014 0.000 3.046 8 V HA 1.075 5.195 4.120 -0.000 0.000 0.316 8 V C 0.560 176.610 176.094 -0.073 0.000 1.104 8 V CA -0.190 62.097 62.300 -0.021 0.000 1.006 8 V CB 1.266 33.126 31.823 0.063 0.000 1.058 8 V HN 1.976 nan 8.190 nan 0.000 0.440 9 G N 1.056 109.697 108.800 -0.266 0.000 2.346 9 G HA2 0.211 4.171 3.960 -0.000 0.000 0.294 9 G HA3 0.211 4.171 3.960 -0.000 0.000 0.294 9 G C -1.784 172.970 174.900 -0.243 0.000 1.294 9 G CA -0.217 44.725 45.100 -0.263 0.000 0.962 9 G HN 1.270 nan 8.290 nan 0.000 0.508 10 N N 0.181 118.788 118.700 -0.155 0.000 2.519 10 N HA 0.363 5.103 4.740 -0.000 0.000 0.286 10 N C 1.259 176.728 175.510 -0.070 0.000 1.079 10 N CA -0.869 52.113 53.050 -0.114 0.000 0.878 10 N CB 1.233 39.655 38.487 -0.107 0.000 1.375 10 N HN 0.339 nan 8.380 nan 0.000 0.514 11 I N 3.059 123.590 120.570 -0.065 0.000 2.530 11 I HA -0.176 3.994 4.170 -0.000 0.000 0.257 11 I C 1.718 177.801 176.117 -0.058 0.000 1.179 11 I CA 0.947 62.213 61.300 -0.057 0.000 1.440 11 I CB -0.401 37.564 38.000 -0.057 0.000 1.087 11 I HN 0.603 nan 8.210 nan 0.000 0.440 12 L N -0.264 120.930 121.223 -0.049 0.000 2.478 12 L HA -0.020 4.320 4.340 -0.000 0.000 0.223 12 L C 1.111 177.973 176.870 -0.013 0.000 1.140 12 L CA 0.426 55.243 54.840 -0.037 0.000 0.842 12 L CB -0.204 41.838 42.059 -0.029 0.000 0.953 12 L HN 0.111 nan 8.230 nan 0.000 0.452 13 L N -0.084 121.133 121.223 -0.009 0.000 2.956 13 L HA 0.240 4.580 4.340 -0.000 0.000 0.232 13 L C 0.742 177.632 176.870 0.033 0.000 1.291 13 L CA -0.340 54.511 54.840 0.017 0.000 1.122 13 L CB -0.355 41.710 42.059 0.010 0.000 1.461 13 L HN 0.201 nan 8.230 nan 0.000 0.470 14 T N -0.662 113.923 114.554 0.051 0.000 13.879 14 T HA -0.352 3.998 4.350 -0.000 0.000 0.418 14 T C 0.892 175.619 174.700 0.044 0.000 1.442 14 T CA 1.834 63.985 62.100 0.085 0.000 2.336 14 T CB -0.554 68.393 68.868 0.132 0.000 2.768 14 T HN 0.461 nan 8.240 nan 0.000 0.395 15 D N 1.522 121.950 120.400 0.048 0.000 2.371 15 D HA 0.088 4.728 4.640 -0.000 0.000 0.221 15 D C 1.859 178.177 176.300 0.030 0.000 0.986 15 D CA 0.937 54.958 54.000 0.036 0.000 0.899 15 D CB -0.315 40.508 40.800 0.038 0.000 0.902 15 D HN 0.588 nan 8.370 nan 0.000 0.530 16 E N 0.587 120.802 120.200 0.026 0.000 2.482 16 E HA 0.050 4.400 4.350 -0.000 0.000 0.196 16 E C 1.628 178.227 176.600 -0.002 0.000 1.047 16 E CA 0.316 56.729 56.400 0.022 0.000 0.869 16 E CB -0.140 29.572 29.700 0.020 0.000 0.836 16 E HN 0.112 nan 8.360 nan 0.000 0.520 17 A N 0.284 123.100 122.820 -0.007 0.000 2.119 17 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 17 A C 1.998 179.578 177.584 -0.007 0.000 1.152 17 A CA 0.716 52.742 52.037 -0.019 0.000 0.708 17 A CB -0.533 18.452 19.000 -0.024 0.000 0.805 17 A HN 0.380 nan 8.150 nan 0.000 0.460 18 I N 0.742 121.317 120.570 0.009 0.000 2.143 18 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 18 I C 2.311 178.437 176.117 0.016 0.000 1.068 18 I CA 1.815 63.125 61.300 0.016 0.000 1.326 18 I CB -0.819 37.197 38.000 0.027 0.000 1.028 18 I HN 0.252 nan 8.210 nan 0.000 0.412 19 G N -0.736 108.078 108.800 0.022 0.000 2.440 19 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 19 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 19 G C 1.687 176.590 174.900 0.006 0.000 1.154 19 G CA 1.200 46.314 45.100 0.024 0.000 0.767 19 G HN 0.397 nan 8.290 nan 0.000 0.552 20 V N 1.022 120.931 119.914 -0.008 0.000 2.358 20 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 20 V C 2.942 179.029 176.094 -0.010 0.000 1.047 20 V CA 1.664 63.953 62.300 -0.017 0.000 1.035 20 V CB -0.390 31.414 31.823 -0.033 0.000 0.658 20 V HN 0.274 nan 8.190 nan 0.000 0.452 21 R N -0.230 120.266 120.500 -0.007 0.000 2.115 21 R HA -0.011 4.329 4.340 -0.000 0.000 0.230 21 R C 2.151 178.455 176.300 0.006 0.000 1.111 21 R CA 1.288 57.387 56.100 -0.002 0.000 0.976 21 R CB -0.653 29.646 30.300 -0.001 0.000 0.870 21 R HN 0.457 nan 8.270 nan 0.000 0.445 22 I N 0.242 120.817 120.570 0.008 0.000 2.202 22 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 22 I C 2.341 178.464 176.117 0.010 0.000 1.091 22 I CA 1.089 62.395 61.300 0.011 0.000 1.368 22 I CB -0.235 37.770 38.000 0.009 0.000 1.058 22 I HN -0.116 nan 8.210 nan 0.000 0.410 23 V N 0.580 120.495 119.914 0.003 0.000 2.626 23 V HA -0.231 3.889 4.120 -0.000 0.000 0.252 23 V C 2.261 178.359 176.094 0.006 0.000 1.067 23 V CA 1.710 64.010 62.300 -0.001 0.000 1.081 23 V CB -0.517 31.302 31.823 -0.006 0.000 0.686 23 V HN 0.422 nan 8.190 nan 0.000 0.468 24 E N 0.140 120.343 120.200 0.005 0.000 2.072 24 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 24 E C 2.341 178.952 176.600 0.019 0.000 0.985 24 E CA 1.183 57.586 56.400 0.006 0.000 0.801 24 E CB -0.300 29.399 29.700 -0.002 0.000 0.750 24 E HN 0.600 nan 8.360 nan 0.000 0.452 25 A N 1.605 124.442 122.820 0.027 0.000 1.933 25 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 25 A C 2.153 179.794 177.584 0.095 0.000 1.175 25 A CA 0.862 52.928 52.037 0.048 0.000 0.628 25 A CB -0.596 18.434 19.000 0.050 0.000 0.814 25 A HN 0.233 nan 8.150 nan 0.000 0.444 26 L N -0.554 120.726 121.223 0.096 0.000 1.994 26 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 26 L C 2.592 179.549 176.870 0.146 0.000 1.071 26 L CA 2.600 57.523 54.840 0.140 0.000 0.745 26 L CB -0.563 41.516 42.059 0.034 0.000 0.892 26 L HN 0.675 nan 8.230 nan 0.000 0.431 27 E N -0.576 119.664 120.200 0.066 0.000 2.118 27 E HA -0.327 4.023 4.350 -0.000 0.000 0.195 27 E C 2.155 178.774 176.600 0.032 0.000 0.992 27 E CA 1.648 58.073 56.400 0.041 0.000 0.804 27 E CB -0.079 29.630 29.700 0.014 0.000 0.741 27 E HN 0.570 nan 8.360 nan 0.000 0.458 28 Q N -0.046 119.769 119.800 0.025 0.000 2.245 28 Q HA -0.120 4.219 4.340 -0.000 0.000 0.201 28 Q C 1.773 177.751 176.000 -0.037 0.000 0.955 28 Q CA 0.922 56.723 55.803 -0.004 0.000 0.870 28 Q CB 0.172 28.907 28.738 -0.005 0.000 0.945 28 Q HN 0.182 nan 8.270 nan 0.000 0.461 29 R N -1.448 119.029 120.500 -0.038 0.000 2.254 29 R HA 0.175 4.515 4.340 -0.000 0.000 0.193 29 R C -0.264 175.746 176.300 -0.484 0.000 0.929 29 R CA 0.121 56.078 56.100 -0.238 0.000 1.038 29 R CB 0.696 30.833 30.300 -0.271 0.000 1.009 29 R HN 0.121 nan 8.270 nan 0.000 0.512 30 Y N -0.187 120.099 120.300 -0.024 0.000 2.536 30 Y HA 0.440 4.990 4.550 -0.000 0.000 0.347 30 Y C -0.141 175.739 175.900 -0.033 0.000 1.000 30 Y CA -1.077 57.006 58.100 -0.027 0.000 1.051 30 Y CB 1.694 40.135 38.460 -0.031 0.000 1.259 30 Y HN -0.216 nan 8.280 nan 0.000 0.468 31 I N 4.075 124.714 120.570 0.115 0.000 2.321 31 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 31 I C -0.846 175.295 176.117 0.040 0.000 0.998 31 I CA -0.178 61.150 61.300 0.047 0.000 1.227 31 I CB 0.652 38.661 38.000 0.016 0.000 1.368 31 I HN 0.317 nan 8.210 nan 0.000 0.466 32 L N 7.370 128.588 121.223 -0.009 0.000 2.333 32 L HA 0.606 4.946 4.340 -0.000 0.000 0.269 32 L C -2.124 174.666 176.870 -0.133 0.000 1.010 32 L CA -1.962 52.834 54.840 -0.075 0.000 0.818 32 L CB 1.256 43.260 42.059 -0.091 0.000 1.306 32 L HN 0.367 nan 8.230 nan 0.000 0.430 33 P HA 0.037 nan 4.420 nan 0.000 0.269 33 P C -0.314 176.790 177.300 -0.328 0.000 1.217 33 P CA -0.173 62.735 63.100 -0.320 0.000 0.783 33 P CB 0.643 31.955 31.700 -0.647 0.000 0.898 34 D N -0.424 119.872 120.400 -0.175 0.000 2.263 34 D HA -0.137 4.502 4.640 -0.000 0.000 0.208 34 D C 1.366 177.650 176.300 -0.026 0.000 0.971 34 D CA 1.058 55.017 54.000 -0.068 0.000 0.867 34 D CB -0.487 40.323 40.800 0.017 0.000 0.929 34 D HN 0.592 nan 8.370 nan 0.000 0.492 35 Y N -1.666 118.638 120.300 0.006 0.000 2.529 35 Y HA 0.322 4.871 4.550 -0.000 0.000 0.290 35 Y C 0.089 175.990 175.900 0.003 0.000 1.177 35 Y CA -0.358 57.746 58.100 0.006 0.000 1.305 35 Y CB -0.283 38.182 38.460 0.008 0.000 1.047 35 Y HN -0.313 nan 8.280 nan 0.000 0.522 36 V N 2.972 122.781 119.914 -0.174 0.000 2.318 36 V HA 0.167 4.287 4.120 -0.000 0.000 0.271 36 V C -0.231 175.829 176.094 -0.056 0.000 1.030 36 V CA -0.906 61.329 62.300 -0.109 0.000 0.844 36 V CB 0.788 32.498 31.823 -0.188 0.000 1.015 36 V HN 0.283 nan 8.190 nan 0.000 0.460 37 E N 4.712 124.905 120.200 -0.012 0.000 2.231 37 E HA 0.567 4.916 4.350 -0.000 0.000 0.277 37 E C -0.874 175.714 176.600 -0.020 0.000 0.999 37 E CA -0.535 55.859 56.400 -0.011 0.000 0.827 37 E CB 2.240 31.944 29.700 0.007 0.000 1.101 37 E HN 0.545 nan 8.360 nan 0.000 0.393 38 I N 3.762 124.320 120.570 -0.020 0.000 2.389 38 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 38 I C -1.002 175.107 176.117 -0.013 0.000 0.999 38 I CA -0.821 60.467 61.300 -0.020 0.000 1.129 38 I CB 1.132 39.121 38.000 -0.019 0.000 1.288 38 I HN 0.233 nan 8.210 nan 0.000 0.444 39 L N 6.525 127.740 121.223 -0.012 0.000 2.436 39 L HA 0.479 4.819 4.340 -0.000 0.000 0.268 39 L C -0.855 176.008 176.870 -0.012 0.000 0.974 39 L CA -0.274 54.560 54.840 -0.010 0.000 0.826 39 L CB 1.878 43.933 42.059 -0.007 0.000 1.291 39 L HN 0.434 nan 8.230 nan 0.000 0.406 40 D N 3.090 123.481 120.400 -0.015 0.000 2.393 40 D HA 0.323 4.963 4.640 -0.000 0.000 0.232 40 D C 0.836 177.121 176.300 -0.025 0.000 1.192 40 D CA 0.196 54.184 54.000 -0.021 0.000 0.882 40 D CB 1.495 42.280 40.800 -0.024 0.000 1.038 40 D HN 0.741 nan 8.370 nan 0.000 0.499 41 G N 2.605 111.389 108.800 -0.026 0.000 3.189 41 G HA2 0.356 4.315 3.960 -0.000 0.000 0.225 41 G HA3 0.356 4.315 3.960 -0.000 0.000 0.225 41 G C 1.035 175.904 174.900 -0.053 0.000 1.159 41 G CA 0.257 45.340 45.100 -0.028 0.000 0.763 41 G HN 0.832 nan 8.290 nan 0.000 0.549 42 G N 0.908 109.663 108.800 -0.076 0.000 2.661 42 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.327 42 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.327 42 G C 1.263 176.040 174.900 -0.205 0.000 1.320 42 G CA 1.966 46.992 45.100 -0.123 0.000 0.997 42 G HN 1.187 nan 8.290 nan 0.000 0.543 43 T N -1.283 113.151 114.554 -0.200 0.000 3.176 43 T HA 0.701 5.051 4.350 -0.000 0.000 0.263 43 T C 0.878 175.542 174.700 -0.059 0.000 1.021 43 T CA 1.114 63.073 62.100 -0.234 0.000 0.905 43 T CB 0.174 68.908 68.868 -0.224 0.000 1.057 43 T HN 1.779 nan 8.240 nan 0.000 0.558 44 A N 0.365 123.160 122.820 -0.042 0.000 2.386 44 A HA 0.739 5.058 4.320 -0.000 0.000 0.246 44 A C 1.120 178.707 177.584 0.005 0.000 1.089 44 A CA 0.030 52.058 52.037 -0.015 0.000 0.790 44 A CB -0.013 18.976 19.000 -0.018 0.000 1.042 44 A HN 0.526 nan 8.150 nan 0.000 0.497 45 G N -1.077 107.723 108.800 0.001 0.000 2.851 45 G HA2 0.331 4.291 3.960 -0.000 0.000 0.208 45 G HA3 0.331 4.291 3.960 -0.000 0.000 0.208 45 G C 0.941 175.841 174.900 0.000 0.000 1.894 45 G CA 0.508 45.607 45.100 -0.001 0.000 0.732 45 G HN 0.580 nan 8.290 nan 0.000 0.802 46 M N 1.941 121.542 119.600 0.001 0.000 2.446 46 M HA 0.014 4.494 4.480 -0.000 0.000 0.263 46 M C 2.280 178.583 176.300 0.005 0.000 1.066 46 M CA 1.262 56.564 55.300 0.004 0.000 1.087 46 M CB -0.218 32.383 32.600 0.001 0.000 1.406 46 M HN 0.523 nan 8.290 nan 0.000 0.459 47 E N -0.995 119.206 120.200 0.002 0.000 2.338 47 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 47 E C 1.315 177.917 176.600 0.004 0.000 1.007 47 E CA 0.859 57.261 56.400 0.002 0.000 0.849 47 E CB -0.460 29.239 29.700 -0.002 0.000 0.774 47 E HN 0.382 nan 8.360 nan 0.000 0.506 48 L N 0.737 121.963 121.223 0.004 0.000 2.558 48 L HA 0.070 4.409 4.340 -0.000 0.000 0.225 48 L C 2.080 178.957 176.870 0.011 0.000 1.128 48 L CA 0.223 55.066 54.840 0.006 0.000 0.868 48 L CB -0.976 41.086 42.059 0.004 0.000 1.006 48 L HN 0.112 nan 8.230 nan 0.000 0.454 49 L N 0.439 121.671 121.223 0.015 0.000 2.010 49 L HA -0.194 4.146 4.340 -0.000 0.000 0.219 49 L C 2.324 179.209 176.870 0.024 0.000 1.077 49 L CA 2.388 57.242 54.840 0.024 0.000 0.773 49 L CB -1.193 40.883 42.059 0.027 0.000 0.892 49 L HN 0.303 nan 8.230 nan 0.000 0.436 50 G N -1.589 107.223 108.800 0.021 0.000 2.418 50 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.217 50 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.217 50 G C 1.308 176.218 174.900 0.018 0.000 1.158 50 G CA 0.811 45.923 45.100 0.021 0.000 0.771 50 G HN 0.471 nan 8.290 nan 0.000 0.545 51 D N 0.577 120.985 120.400 0.013 0.000 2.117 51 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 51 D C 2.543 178.849 176.300 0.010 0.000 0.987 51 D CA 0.878 54.884 54.000 0.011 0.000 0.829 51 D CB -0.211 40.594 40.800 0.007 0.000 0.961 51 D HN 0.321 nan 8.370 nan 0.000 0.460 52 M N 0.575 120.180 119.600 0.007 0.000 2.476 52 M HA 0.039 4.518 4.480 -0.000 0.000 0.262 52 M C 0.929 177.225 176.300 -0.006 0.000 1.079 52 M CA 0.097 55.395 55.300 -0.003 0.000 1.104 52 M CB 0.195 32.792 32.600 -0.005 0.000 1.409 52 M HN -0.160 nan 8.290 nan 0.000 0.467 53 A N 0.889 123.716 122.820 0.011 0.000 2.351 53 A HA 0.275 4.594 4.320 -0.000 0.000 0.257 53 A C 0.279 177.874 177.584 0.020 0.000 1.087 53 A CA -0.293 51.756 52.037 0.020 0.000 0.798 53 A CB -0.225 18.795 19.000 0.034 0.000 1.033 53 A HN 0.670 nan 8.150 nan 0.000 0.488 54 N N -0.293 118.422 118.700 0.025 0.000 2.714 54 N HA -0.133 4.607 4.740 -0.000 0.000 0.253 54 N C -0.764 174.759 175.510 0.023 0.000 1.024 54 N CA 0.568 53.634 53.050 0.026 0.000 0.726 54 N CB -0.709 37.794 38.487 0.026 0.000 0.908 54 N HN 0.564 nan 8.380 nan 0.000 0.542 55 R N 0.395 120.906 120.500 0.018 0.000 2.514 55 R HA 0.238 4.578 4.340 -0.000 0.000 0.301 55 R C 0.554 176.876 176.300 0.037 0.000 0.962 55 R CA -0.648 55.469 56.100 0.028 0.000 0.882 55 R CB 0.916 31.228 30.300 0.021 0.000 1.143 55 R HN 0.145 nan 8.270 nan 0.000 0.452 56 D N 0.302 120.735 120.400 0.054 0.000 2.149 56 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 56 D C -0.008 176.349 176.300 0.094 0.000 0.972 56 D CA 1.488 55.520 54.000 0.053 0.000 0.835 56 D CB 0.459 41.286 40.800 0.045 0.000 0.966 56 D HN 0.486 nan 8.370 nan 0.000 0.476 57 H N -0.798 118.276 119.070 0.008 0.000 2.856 57 H HA 0.364 4.920 4.556 -0.000 0.000 0.355 57 H C -1.687 173.634 175.328 -0.011 0.000 1.079 57 H CA -0.911 55.136 56.048 -0.000 0.000 1.240 57 H CB 1.763 31.533 29.762 0.013 0.000 1.701 57 H HN -0.122 nan 8.280 nan 0.000 0.527 58 L N 6.976 128.329 121.223 0.217 0.000 2.319 58 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 58 L C -1.606 175.271 176.870 0.012 0.000 1.005 58 L CA -0.335 54.532 54.840 0.045 0.000 0.828 58 L CB 0.817 42.871 42.059 -0.008 0.000 1.227 58 L HN 0.560 nan 8.230 nan 0.000 0.415 59 I N 6.327 126.837 120.570 -0.100 0.000 2.378 59 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 59 I C -0.509 175.589 176.117 -0.033 0.000 0.992 59 I CA -0.383 60.847 61.300 -0.117 0.000 1.154 59 I CB 1.624 39.475 38.000 -0.248 0.000 1.315 59 I HN 0.523 nan 8.210 nan 0.000 0.448 60 I N 5.317 125.898 120.570 0.019 0.000 2.493 60 I HA 0.664 4.834 4.170 -0.000 0.000 0.298 60 I C 0.012 176.170 176.117 0.068 0.000 0.998 60 I CA -0.550 60.792 61.300 0.070 0.000 1.137 60 I CB 1.980 40.083 38.000 0.172 0.000 1.310 60 I HN 0.578 nan 8.210 nan 0.000 0.445 61 A N 3.955 126.814 122.820 0.065 0.000 2.350 61 A HA 0.822 5.141 4.320 -0.000 0.000 0.324 61 A C -1.145 176.495 177.584 0.093 0.000 1.118 61 A CA -0.251 51.823 52.037 0.061 0.000 0.783 61 A CB 1.430 20.447 19.000 0.029 0.000 1.236 61 A HN 0.702 nan 8.150 nan 0.000 0.457 62 D N -0.417 120.047 120.400 0.107 0.000 2.742 62 D HA 0.512 5.151 4.640 -0.000 0.000 0.262 62 D C -0.592 175.778 176.300 0.116 0.000 1.240 62 D CA 0.337 54.415 54.000 0.130 0.000 0.752 62 D CB 1.550 42.472 40.800 0.204 0.000 1.290 62 D HN 0.837 nan 8.370 nan 0.000 0.420 63 A N 1.693 124.582 122.820 0.114 0.000 2.409 63 A HA 0.545 4.865 4.320 -0.000 0.000 0.262 63 A C 0.152 177.798 177.584 0.103 0.000 1.113 63 A CA -0.116 51.977 52.037 0.092 0.000 0.790 63 A CB -0.003 19.045 19.000 0.079 0.000 1.046 63 A HN 0.472 nan 8.150 nan 0.000 0.496 64 I N 3.606 124.225 120.570 0.081 0.000 2.304 64 I HA 0.203 4.372 4.170 -0.000 0.000 0.291 64 I C 0.847 177.001 176.117 0.061 0.000 1.018 64 I CA -0.192 61.155 61.300 0.079 0.000 1.260 64 I CB 1.641 39.678 38.000 0.061 0.000 1.390 64 I HN 0.589 nan 8.210 nan 0.000 0.475 65 V N 1.579 121.530 119.914 0.061 0.000 3.477 65 V HA 0.154 4.273 4.120 -0.000 0.000 0.297 65 V C 1.023 177.140 176.094 0.039 0.000 1.433 65 V CA 0.409 62.737 62.300 0.047 0.000 1.052 65 V CB 0.273 32.125 31.823 0.049 0.000 0.895 65 V HN 0.751 nan 8.190 nan 0.000 0.438 66 S N -0.809 114.915 115.700 0.040 0.000 2.601 66 S HA 0.471 4.941 4.470 -0.000 0.000 0.244 66 S C 0.175 174.790 174.600 0.026 0.000 1.001 66 S CA -0.489 57.730 58.200 0.033 0.000 0.984 66 S CB -0.206 63.017 63.200 0.038 0.000 0.842 66 S HN 0.577 nan 8.310 nan 0.000 0.474 67 K N 0.869 121.284 120.400 0.025 0.000 2.422 67 K HA 0.402 4.721 4.320 -0.000 0.000 0.251 67 K C -1.314 175.296 176.600 0.017 0.000 0.933 67 K CA -0.737 55.562 56.287 0.019 0.000 0.798 67 K CB 1.619 34.129 32.500 0.018 0.000 1.238 67 K HN -0.149 nan 8.250 nan 0.000 0.428 68 K N 2.255 122.664 120.400 0.014 0.000 2.307 68 K HA 0.216 4.536 4.320 -0.000 0.000 0.240 68 K C -0.955 175.651 176.600 0.011 0.000 1.214 68 K CA -0.085 56.209 56.287 0.012 0.000 1.149 68 K CB -0.397 32.109 32.500 0.010 0.000 1.668 68 K HN 0.402 nan 8.250 nan 0.000 0.314 69 N N -0.418 118.289 118.700 0.013 0.000 2.381 69 N HA 0.560 5.300 4.740 -0.000 0.000 0.294 69 N C -1.159 174.358 175.510 0.013 0.000 1.216 69 N CA -0.838 52.219 53.050 0.012 0.000 0.803 69 N CB 1.384 39.878 38.487 0.012 0.000 1.372 69 N HN 0.238 nan 8.380 nan 0.000 0.500 70 A N 0.944 123.771 122.820 0.011 0.000 2.462 70 A HA 0.350 4.670 4.320 -0.000 0.000 0.243 70 A C -2.205 175.388 177.584 0.014 0.000 1.076 70 A CA -0.751 51.293 52.037 0.012 0.000 0.773 70 A CB -0.457 18.549 19.000 0.010 0.000 1.010 70 A HN 0.454 nan 8.150 nan 0.000 0.493 71 P HA 0.195 nan 4.420 nan 0.000 0.263 71 P C 1.091 178.401 177.300 0.017 0.000 1.175 71 P CA 1.994 65.104 63.100 0.017 0.000 0.761 71 P CB 0.525 32.234 31.700 0.016 0.000 0.794 72 G N 1.386 110.197 108.800 0.019 0.000 2.217 72 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.246 72 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.246 72 G C 0.308 175.218 174.900 0.017 0.000 0.990 72 G CA 0.079 45.189 45.100 0.018 0.000 0.627 72 G HN 0.608 nan 8.290 nan 0.000 0.522 73 T N 1.778 116.342 114.554 0.017 0.000 2.888 73 T HA 0.470 4.820 4.350 -0.000 0.000 0.301 73 T C 0.455 175.165 174.700 0.017 0.000 1.001 73 T CA 0.603 62.712 62.100 0.015 0.000 1.147 73 T CB 1.292 70.168 68.868 0.014 0.000 0.931 73 T HN 0.436 nan 8.240 nan 0.000 0.541 74 M N 4.391 124.000 119.600 0.014 0.000 2.264 74 M HA 0.552 5.032 4.480 -0.000 0.000 0.352 74 M C -1.103 175.205 176.300 0.013 0.000 1.173 74 M CA -0.388 54.921 55.300 0.015 0.000 1.075 74 M CB 0.591 33.199 32.600 0.013 0.000 1.621 74 M HN 0.554 nan 8.290 nan 0.000 0.457 75 M N 5.282 124.890 119.600 0.013 0.000 2.393 75 M HA 0.473 4.953 4.480 -0.000 0.000 0.299 75 M C -1.523 174.780 176.300 0.005 0.000 1.103 75 M CA -0.672 54.633 55.300 0.008 0.000 0.910 75 M CB 2.304 34.908 32.600 0.007 0.000 1.659 75 M HN 0.533 nan 8.290 nan 0.000 0.445 76 I N 3.768 124.339 120.570 0.001 0.000 2.362 76 I HA 0.487 4.657 4.170 -0.000 0.000 0.289 76 I C -1.032 175.080 176.117 -0.009 0.000 0.994 76 I CA -0.157 61.143 61.300 -0.000 0.000 1.158 76 I CB 1.375 39.378 38.000 0.005 0.000 1.315 76 I HN 0.476 nan 8.210 nan 0.000 0.451 77 L N 6.834 128.044 121.223 -0.021 0.000 2.354 77 L HA 0.692 5.032 4.340 -0.000 0.000 0.269 77 L C -0.174 176.677 176.870 -0.031 0.000 1.005 77 L CA -0.498 54.319 54.840 -0.038 0.000 0.819 77 L CB 1.748 43.761 42.059 -0.077 0.000 1.311 77 L HN 0.452 nan 8.230 nan 0.000 0.423 78 R N 0.829 121.315 120.500 -0.024 0.000 2.744 78 R HA 0.463 4.802 4.340 -0.000 0.000 0.279 78 R C -0.722 175.578 176.300 0.000 0.000 0.977 78 R CA -0.862 55.236 56.100 -0.004 0.000 0.906 78 R CB 1.808 32.109 30.300 0.002 0.000 1.197 78 R HN 0.743 nan 8.270 nan 0.000 0.463 79 D N 1.094 121.509 120.400 0.025 0.000 3.910 79 D HA -0.292 4.348 4.640 -0.000 0.000 0.153 79 D C 1.034 177.386 176.300 0.088 0.000 0.802 79 D CA 1.587 55.633 54.000 0.078 0.000 1.009 79 D CB -0.223 40.614 40.800 0.062 0.000 0.453 79 D HN 0.611 nan 8.370 nan 0.000 0.422 80 E N 1.292 121.529 120.200 0.062 0.000 2.265 80 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 80 E C 2.006 178.607 176.600 0.001 0.000 0.996 80 E CA 0.951 57.373 56.400 0.037 0.000 0.832 80 E CB -0.298 29.402 29.700 -0.000 0.000 0.756 80 E HN 0.547 nan 8.360 nan 0.000 0.491 81 E N 0.367 120.555 120.200 -0.021 0.000 2.268 81 E HA -0.117 4.232 4.350 -0.000 0.000 0.195 81 E C 2.154 178.684 176.600 -0.116 0.000 0.995 81 E CA 0.998 57.365 56.400 -0.054 0.000 0.836 81 E CB -0.034 29.635 29.700 -0.052 0.000 0.763 81 E HN 0.177 nan 8.360 nan 0.000 0.491 82 V N 0.325 120.149 119.914 -0.150 0.000 2.446 82 V HA -0.013 4.107 4.120 -0.000 0.000 0.244 82 V C -1.075 174.762 176.094 -0.429 0.000 1.039 82 V CA 0.893 62.966 62.300 -0.378 0.000 1.045 82 V CB -0.855 30.692 31.823 -0.460 0.000 0.681 82 V HN 0.062 nan 8.190 nan 0.000 0.459 83 P HA -0.115 nan 4.420 nan 0.000 0.215 83 P C 1.945 179.254 177.300 0.013 0.000 1.153 83 P CA 2.615 65.728 63.100 0.023 0.000 0.853 83 P CB -0.358 31.414 31.700 0.120 0.000 0.788 84 A N -0.582 122.224 122.820 -0.023 0.000 1.877 84 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 84 A C 2.223 179.797 177.584 -0.016 0.000 1.186 84 A CA 1.690 53.720 52.037 -0.011 0.000 0.620 84 A CB -1.721 17.267 19.000 -0.020 0.000 0.822 84 A HN 0.199 nan 8.150 nan 0.000 0.443 85 L N -1.794 119.380 121.223 -0.082 0.000 2.083 85 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 85 L C 1.972 178.885 176.870 0.072 0.000 1.083 85 L CA 1.750 56.557 54.840 -0.054 0.000 0.752 85 L CB -0.376 41.596 42.059 -0.145 0.000 0.899 85 L HN 0.315 nan 8.230 nan 0.000 0.433 86 F N -0.623 119.320 119.950 -0.012 0.000 2.502 86 F HA 0.042 4.569 4.527 0.000 0.000 0.298 86 F C 1.436 177.217 175.800 -0.032 0.000 1.111 86 F CA 0.182 58.160 58.000 -0.037 0.000 1.445 86 F CB -1.488 37.488 39.000 -0.041 0.000 1.081 86 F HN -0.060 nan 8.300 nan 0.000 0.558 87 T N 2.716 117.363 114.554 0.155 0.000 3.781 87 T HA 0.196 4.546 4.350 -0.000 0.000 0.286 87 T C 0.002 174.736 174.700 0.058 0.000 1.277 87 T CA -0.264 61.887 62.100 0.085 0.000 1.136 87 T CB -1.218 67.687 68.868 0.063 0.000 1.202 87 T HN 0.342 nan 8.240 nan 0.000 0.884 88 N N -0.178 118.552 118.700 0.050 0.000 2.697 88 N HA 0.466 5.206 4.740 -0.000 0.000 0.272 88 N C -0.357 175.164 175.510 0.019 0.000 1.381 88 N CA -1.207 51.863 53.050 0.034 0.000 0.797 88 N CB 1.413 39.925 38.487 0.041 0.000 1.523 88 N HN -0.037 nan 8.380 nan 0.000 0.518 89 K N -0.191 120.218 120.400 0.015 0.000 2.438 89 K HA 0.439 4.759 4.320 -0.000 0.000 0.205 89 K C 0.303 176.909 176.600 0.010 0.000 1.033 89 K CA -0.010 56.283 56.287 0.010 0.000 1.089 89 K CB 0.162 32.668 32.500 0.010 0.000 0.857 89 K HN 0.502 nan 8.250 nan 0.000 0.522 90 I N -0.410 120.167 120.570 0.012 0.000 2.731 90 I HA -0.030 4.140 4.170 -0.000 0.000 0.260 90 I C 0.800 176.925 176.117 0.013 0.000 1.138 90 I CA 0.502 61.810 61.300 0.015 0.000 1.461 90 I CB 0.663 38.675 38.000 0.020 0.000 1.128 90 I HN -0.086 nan 8.210 nan 0.000 0.438 91 S N 0.957 116.656 115.700 -0.001 0.000 2.718 91 S HA 0.350 4.820 4.470 -0.000 0.000 0.294 91 S C -1.945 172.623 174.600 -0.052 0.000 1.157 91 S CA -1.545 56.647 58.200 -0.014 0.000 1.121 91 S CB 1.078 64.256 63.200 -0.036 0.000 1.015 91 S HN -0.175 nan 8.310 nan 0.000 0.479 92 P HA -0.159 nan 4.420 nan 0.000 0.215 92 P C 1.123 178.403 177.300 -0.033 0.000 1.153 92 P CA 1.484 64.576 63.100 -0.013 0.000 0.853 92 P CB -0.120 31.590 31.700 0.017 0.000 0.788 93 H N -0.881 118.145 119.070 -0.073 0.000 2.457 93 H HA -0.023 4.533 4.556 -0.000 0.000 0.294 93 H C 1.785 176.995 175.328 -0.196 0.000 1.064 93 H CA 1.255 57.236 56.048 -0.112 0.000 1.330 93 H CB -0.885 28.816 29.762 -0.101 0.000 1.395 93 H HN 0.162 nan 8.280 nan 0.000 0.541 94 Q N -0.186 119.119 119.800 -0.825 0.000 2.083 94 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 94 Q C 2.184 177.946 176.000 -0.397 0.000 0.969 94 Q CA 1.155 56.467 55.803 -0.818 0.000 0.838 94 Q CB -0.047 28.363 28.738 -0.547 0.000 0.900 94 Q HN 0.436 nan 8.270 nan 0.000 0.436 95 L N 0.629 121.740 121.223 -0.185 0.000 2.083 95 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 95 L C 2.079 178.913 176.870 -0.060 0.000 1.083 95 L CA 2.043 56.845 54.840 -0.063 0.000 0.752 95 L CB -0.887 41.153 42.059 -0.032 0.000 0.899 95 L HN 0.183 nan 8.230 nan 0.000 0.433 96 G N -0.764 107.984 108.800 -0.086 0.000 2.422 96 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 96 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 96 G C 1.484 176.348 174.900 -0.059 0.000 1.146 96 G CA 0.806 45.875 45.100 -0.052 0.000 0.769 96 G HN 0.327 nan 8.290 nan 0.000 0.547 97 L N 1.197 122.332 121.223 -0.147 0.000 2.093 97 L HA 0.174 4.514 4.340 -0.000 0.000 0.208 97 L C 3.173 180.072 176.870 0.048 0.000 1.085 97 L CA 1.448 56.212 54.840 -0.127 0.000 0.755 97 L CB -1.016 40.767 42.059 -0.459 0.000 0.904 97 L HN 0.291 nan 8.230 nan 0.000 0.435 98 A N -0.996 121.877 122.820 0.088 0.000 2.015 98 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 98 A C 1.934 179.586 177.584 0.113 0.000 1.163 98 A CA 1.614 53.758 52.037 0.179 0.000 0.646 98 A CB -0.434 18.670 19.000 0.173 0.000 0.806 98 A HN 0.401 nan 8.150 nan 0.000 0.448 99 D N -0.265 120.170 120.400 0.058 0.000 2.149 99 D HA -0.066 4.573 4.640 -0.000 0.000 0.201 99 D C 2.057 178.390 176.300 0.056 0.000 0.972 99 D CA 1.190 55.216 54.000 0.044 0.000 0.835 99 D CB -0.309 40.499 40.800 0.014 0.000 0.966 99 D HN 0.234 nan 8.370 nan 0.000 0.476 100 V N 1.290 121.237 119.914 0.055 0.000 2.343 100 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 100 V C 2.650 178.808 176.094 0.107 0.000 1.051 100 V CA 1.133 63.471 62.300 0.062 0.000 1.036 100 V CB -0.467 31.381 31.823 0.042 0.000 0.654 100 V HN 0.187 nan 8.190 nan 0.000 0.451 101 L N -0.304 121.007 121.223 0.146 0.000 2.046 101 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 101 L C 2.647 179.704 176.870 0.311 0.000 1.077 101 L CA 1.594 56.576 54.840 0.236 0.000 0.747 101 L CB -0.660 41.565 42.059 0.278 0.000 0.896 101 L HN 0.295 nan 8.230 nan 0.000 0.432 102 S N -0.004 115.820 115.700 0.206 0.000 2.370 102 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 102 S C 2.220 176.921 174.600 0.169 0.000 1.033 102 S CA 1.276 59.572 58.200 0.160 0.000 1.011 102 S CB -0.339 62.914 63.200 0.089 0.000 0.852 102 S HN 0.512 nan 8.310 nan 0.000 0.457 103 A N 1.473 124.370 122.820 0.129 0.000 1.883 103 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 103 A C 2.015 179.730 177.584 0.220 0.000 1.186 103 A CA 1.304 53.415 52.037 0.123 0.000 0.624 103 A CB -0.717 18.322 19.000 0.064 0.000 0.822 103 A HN 0.378 nan 8.150 nan 0.000 0.444 104 L N -0.415 120.938 121.223 0.217 0.000 2.083 104 L HA -0.096 4.243 4.340 -0.000 0.000 0.209 104 L C 2.490 179.543 176.870 0.305 0.000 1.083 104 L CA 2.101 57.084 54.840 0.239 0.000 0.752 104 L CB -1.105 41.081 42.059 0.212 0.000 0.899 104 L HN 0.547 nan 8.230 nan 0.000 0.433 105 R N -1.246 119.462 120.500 0.347 0.000 2.073 105 R HA -0.227 4.113 4.340 -0.000 0.000 0.234 105 R C 2.423 178.812 176.300 0.148 0.000 1.134 105 R CA 1.491 57.698 56.100 0.179 0.000 0.952 105 R CB -0.511 29.792 30.300 0.004 0.000 0.850 105 R HN 0.234 nan 8.270 nan 0.000 0.433 106 F N 1.121 121.098 119.950 0.046 0.000 2.126 106 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 106 F C 2.113 177.932 175.800 0.032 0.000 1.096 106 F CA 2.109 60.125 58.000 0.028 0.000 1.255 106 F CB -0.323 38.696 39.000 0.030 0.000 0.997 106 F HN 0.163 nan 8.300 nan 0.000 0.479 107 T N -2.234 112.429 114.554 0.181 0.000 3.169 107 T HA 0.295 4.645 4.350 -0.000 0.000 0.250 107 T C 1.354 176.073 174.700 0.031 0.000 1.111 107 T CA 0.388 62.531 62.100 0.072 0.000 1.010 107 T CB -0.583 68.379 68.868 0.157 0.000 0.984 107 T HN 0.730 nan 8.240 nan 0.000 0.537 108 G N 1.202 110.024 108.800 0.037 0.000 2.246 108 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.273 108 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.273 108 G C 0.094 175.043 174.900 0.081 0.000 1.055 108 G CA 0.318 45.442 45.100 0.040 0.000 0.851 108 G HN 0.618 nan 8.290 nan 0.000 0.500 109 E N -1.332 118.945 120.200 0.128 0.000 2.812 109 E HA 0.315 4.664 4.350 -0.000 0.000 0.211 109 E C 0.334 177.023 176.600 0.150 0.000 0.986 109 E CA -0.830 55.641 56.400 0.118 0.000 1.119 109 E CB 0.373 30.124 29.700 0.085 0.000 1.046 109 E HN 0.436 nan 8.360 nan 0.000 0.474 110 F N 3.116 123.089 119.950 0.038 0.000 2.563 110 F HA 0.137 4.664 4.527 -0.000 0.000 0.363 110 F C -1.747 174.074 175.800 0.035 0.000 1.123 110 F CA -2.061 55.964 58.000 0.041 0.000 1.307 110 F CB 0.567 39.589 39.000 0.036 0.000 1.115 110 F HN -0.032 nan 8.300 nan 0.000 0.592 111 P HA -0.080 nan 4.420 nan 0.000 0.264 111 P C -0.007 177.302 177.300 0.014 0.000 1.183 111 P CA 0.024 63.037 63.100 -0.144 0.000 0.763 111 P CB 0.755 32.307 31.700 -0.246 0.000 0.807 112 K N 2.601 123.023 120.400 0.037 0.000 2.097 112 K HA -0.101 4.218 4.320 -0.000 0.000 0.205 112 K C 0.526 177.134 176.600 0.013 0.000 1.050 112 K CA 1.245 57.561 56.287 0.048 0.000 0.938 112 K CB 0.145 32.654 32.500 0.016 0.000 0.718 112 K HN 0.351 nan 8.250 nan 0.000 0.442 113 K N 0.400 120.773 120.400 -0.044 0.000 2.422 113 K HA 0.321 4.641 4.320 -0.000 0.000 0.251 113 K C -1.973 174.617 176.600 -0.018 0.000 0.933 113 K CA -0.836 55.371 56.287 -0.133 0.000 0.798 113 K CB 1.463 33.697 32.500 -0.443 0.000 1.238 113 K HN -0.005 nan 8.250 nan 0.000 0.428 114 L N 2.185 123.417 121.223 0.014 0.000 2.438 114 L HA 0.544 4.884 4.340 -0.000 0.000 0.270 114 L C -1.599 175.331 176.870 0.101 0.000 0.972 114 L CA 0.162 55.044 54.840 0.070 0.000 0.831 114 L CB 2.262 44.305 42.059 -0.027 0.000 1.273 114 L HN 0.628 nan 8.230 nan 0.000 0.405 115 T N 5.608 120.255 114.554 0.154 0.000 2.881 115 T HA 0.577 4.927 4.350 -0.000 0.000 0.290 115 T C -1.265 173.456 174.700 0.036 0.000 1.000 115 T CA -0.281 61.886 62.100 0.112 0.000 0.978 115 T CB 1.456 70.450 68.868 0.209 0.000 0.997 115 T HN 0.554 nan 8.240 nan 0.000 0.443 116 L N 4.838 126.061 121.223 0.001 0.000 2.296 116 L HA 0.804 5.144 4.340 -0.000 0.000 0.286 116 L C -0.530 176.346 176.870 0.010 0.000 1.023 116 L CA -0.748 54.092 54.840 -0.001 0.000 0.812 116 L CB 1.312 43.330 42.059 -0.067 0.000 1.223 116 L HN 0.488 nan 8.230 nan 0.000 0.421 117 V N 5.003 124.931 119.914 0.023 0.000 2.328 117 V HA 0.948 5.068 4.120 -0.000 0.000 0.278 117 V C 0.034 176.150 176.094 0.036 0.000 1.021 117 V CA 0.433 62.745 62.300 0.020 0.000 0.838 117 V CB 0.602 32.429 31.823 0.007 0.000 0.999 117 V HN 0.942 nan 8.190 nan 0.000 0.447 118 G N 4.220 113.041 108.800 0.035 0.000 2.481 118 G HA2 0.685 4.645 3.960 -0.000 0.000 0.315 118 G HA3 0.685 4.645 3.960 -0.000 0.000 0.315 118 G C -1.114 173.809 174.900 0.038 0.000 1.231 118 G CA -0.339 44.791 45.100 0.049 0.000 0.968 118 G HN 1.671 nan 8.290 nan 0.000 0.482 119 V N 2.372 122.312 119.914 0.044 0.000 2.709 119 V HA 0.738 4.858 4.120 -0.000 0.000 0.308 119 V C -0.582 175.536 176.094 0.039 0.000 1.062 119 V CA -1.126 61.196 62.300 0.036 0.000 0.901 119 V CB 1.512 33.353 31.823 0.030 0.000 1.003 119 V HN 0.990 nan 8.190 nan 0.000 0.425 120 I N 8.426 129.016 120.570 0.033 0.000 2.352 120 I HA 0.645 4.815 4.170 -0.000 0.000 0.290 120 I C -2.271 173.865 176.117 0.031 0.000 1.036 120 I CA -1.670 59.650 61.300 0.033 0.000 1.336 120 I CB 1.405 39.422 38.000 0.028 0.000 1.407 120 I HN 0.590 nan 8.210 nan 0.000 0.497 121 P HA 0.076 nan 4.420 nan 0.000 0.272 121 P C -0.334 176.983 177.300 0.027 0.000 1.230 121 P CA -0.020 63.099 63.100 0.032 0.000 0.788 121 P CB 1.121 32.843 31.700 0.037 0.000 0.949 122 E N 0.615 120.831 120.200 0.026 0.000 2.132 122 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 122 E C 0.196 176.808 176.600 0.021 0.000 0.951 122 E CA 0.202 56.614 56.400 0.021 0.000 0.843 122 E CB 0.328 30.039 29.700 0.019 0.000 0.807 122 E HN 0.424 nan 8.360 nan 0.000 0.467 123 S N -0.538 115.178 115.700 0.026 0.000 2.548 123 S HA 0.433 4.903 4.470 -0.000 0.000 0.286 123 S C -0.675 173.946 174.600 0.035 0.000 1.098 123 S CA -0.839 57.377 58.200 0.026 0.000 0.930 123 S CB 1.427 64.639 63.200 0.019 0.000 1.070 123 S HN 0.173 nan 8.310 nan 0.000 0.480 124 L N 2.983 124.226 121.223 0.032 0.000 3.168 124 L HA 0.465 4.805 4.340 -0.000 0.000 0.277 124 L C 0.419 177.311 176.870 0.036 0.000 1.245 124 L CA 0.113 54.974 54.840 0.036 0.000 1.035 124 L CB -0.095 41.983 42.059 0.032 0.000 1.399 124 L HN 0.689 nan 8.230 nan 0.000 0.580 125 E N 1.413 121.637 120.200 0.039 0.000 2.404 125 E HA 0.155 4.505 4.350 -0.000 0.000 0.261 125 E C -2.110 174.532 176.600 0.070 0.000 1.074 125 E CA -1.790 54.635 56.400 0.040 0.000 0.917 125 E CB 0.255 29.966 29.700 0.020 0.000 0.965 125 E HN -0.011 nan 8.360 nan 0.000 0.433 126 P HA 0.062 nan 4.420 nan 0.000 0.264 126 P C -0.668 176.718 177.300 0.143 0.000 1.236 126 P CA 0.810 63.951 63.100 0.069 0.000 0.811 126 P CB 0.012 31.738 31.700 0.043 0.000 0.840 127 H N 2.356 121.423 119.070 -0.005 0.000 3.016 127 H HA 0.283 4.838 4.556 -0.001 0.000 0.289 127 H C -1.587 173.737 175.328 -0.006 0.000 1.224 127 H CA -0.563 55.482 56.048 -0.005 0.000 1.485 127 H CB 0.234 29.994 29.762 -0.003 0.000 1.999 127 H HN 0.127 nan 8.280 nan 0.000 0.511 128 I N 4.538 124.777 120.570 -0.551 0.000 2.301 128 I HA 0.605 4.775 4.170 -0.000 0.000 0.292 128 I C 0.445 176.177 176.117 -0.642 0.000 1.046 128 I CA 0.642 61.682 61.300 -0.434 0.000 1.282 128 I CB 0.866 38.722 38.000 -0.241 0.000 1.409 128 I HN 0.866 nan 8.210 nan 0.000 0.484 129 G N 6.132 114.719 108.800 -0.355 0.000 2.249 129 G HA2 0.146 4.106 3.960 -0.000 0.000 0.252 129 G HA3 0.146 4.106 3.960 -0.000 0.000 0.252 129 G C -1.132 173.775 174.900 0.011 0.000 1.697 129 G CA -1.056 43.944 45.100 -0.167 0.000 0.916 129 G HN 0.375 nan 8.290 nan 0.000 0.725 130 L N 0.983 122.221 121.223 0.026 0.000 2.439 130 L HA 0.591 4.931 4.340 -0.000 0.000 0.261 130 L C 1.476 178.388 176.870 0.071 0.000 1.153 130 L CA -0.564 54.304 54.840 0.047 0.000 0.808 130 L CB 1.163 43.238 42.059 0.027 0.000 1.126 130 L HN 0.579 nan 8.230 nan 0.000 0.460 131 T N 0.987 115.578 114.554 0.062 0.000 2.899 131 T HA 0.134 4.484 4.350 -0.000 0.000 0.295 131 T C -1.623 173.098 174.700 0.035 0.000 1.033 131 T CA -1.296 60.833 62.100 0.048 0.000 1.084 131 T CB 1.242 70.133 68.868 0.038 0.000 0.979 131 T HN 0.387 nan 8.240 nan 0.000 0.532 132 P HA -0.083 nan 4.420 nan 0.000 0.216 132 P C 1.591 178.903 177.300 0.019 0.000 1.150 132 P CA 1.126 64.240 63.100 0.022 0.000 0.837 132 P CB -0.075 31.636 31.700 0.018 0.000 0.786 133 T N -2.565 112.000 114.554 0.019 0.000 2.951 133 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 133 T C 1.677 176.388 174.700 0.019 0.000 1.073 133 T CA 0.984 63.094 62.100 0.017 0.000 1.134 133 T CB -0.911 67.966 68.868 0.015 0.000 0.884 133 T HN -0.150 nan 8.240 nan 0.000 0.479 134 V N 0.839 120.767 119.914 0.022 0.000 2.725 134 V HA 0.091 4.210 4.120 -0.000 0.000 0.247 134 V C 2.551 178.657 176.094 0.022 0.000 1.058 134 V CA 1.670 63.984 62.300 0.023 0.000 1.080 134 V CB -0.321 31.518 31.823 0.027 0.000 0.713 134 V HN 0.581 nan 8.190 nan 0.000 0.465 135 E N 0.839 121.052 120.200 0.022 0.000 2.110 135 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 135 E C 2.116 178.727 176.600 0.018 0.000 0.988 135 E CA 1.334 57.745 56.400 0.019 0.000 0.804 135 E CB -0.193 29.519 29.700 0.020 0.000 0.745 135 E HN 0.570 nan 8.360 nan 0.000 0.458 136 A N 0.333 123.164 122.820 0.017 0.000 2.121 136 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 136 A C 1.825 179.419 177.584 0.017 0.000 1.154 136 A CA 0.841 52.888 52.037 0.016 0.000 0.679 136 A CB -0.144 18.865 19.000 0.015 0.000 0.795 136 A HN 0.261 nan 8.150 nan 0.000 0.458 137 M N -0.523 119.088 119.600 0.017 0.000 2.561 137 M HA 0.225 4.705 4.480 -0.000 0.000 0.238 137 M C 1.553 177.864 176.300 0.018 0.000 1.131 137 M CA 0.222 55.533 55.300 0.017 0.000 1.046 137 M CB -0.996 31.615 32.600 0.018 0.000 1.532 137 M HN 0.403 nan 8.290 nan 0.000 0.497 138 I N 0.166 120.748 120.570 0.019 0.000 2.179 138 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 138 I C 2.394 178.526 176.117 0.025 0.000 1.088 138 I CA 1.297 62.609 61.300 0.021 0.000 1.357 138 I CB -0.219 37.795 38.000 0.022 0.000 1.051 138 I HN 0.208 nan 8.210 nan 0.000 0.409 139 E N 0.763 120.980 120.200 0.027 0.000 2.031 139 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 139 E C -0.511 176.104 176.600 0.025 0.000 0.994 139 E CA 1.699 58.119 56.400 0.034 0.000 0.800 139 E CB -1.312 28.407 29.700 0.032 0.000 0.752 139 E HN 0.304 nan 8.360 nan 0.000 0.447 140 P HA -0.162 nan 4.420 nan 0.000 0.215 140 P C 0.962 178.265 177.300 0.006 0.000 1.157 140 P CA 2.202 65.309 63.100 0.012 0.000 0.868 140 P CB -0.172 31.535 31.700 0.012 0.000 0.788 141 A N -0.744 122.081 122.820 0.007 0.000 1.933 141 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 141 A C 2.161 179.738 177.584 -0.011 0.000 1.175 141 A CA 1.382 53.420 52.037 0.002 0.000 0.628 141 A CB -1.659 17.346 19.000 0.009 0.000 0.814 141 A HN 0.112 nan 8.150 nan 0.000 0.444 142 L N 0.497 121.715 121.223 -0.007 0.000 2.017 142 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 142 L C 2.358 179.187 176.870 -0.068 0.000 1.073 142 L CA 2.277 57.100 54.840 -0.028 0.000 0.745 142 L CB -0.781 41.289 42.059 0.018 0.000 0.894 142 L HN 0.522 nan 8.230 nan 0.000 0.432 143 E N -1.155 119.022 120.200 -0.038 0.000 2.118 143 E HA -0.255 4.094 4.350 -0.000 0.000 0.195 143 E C 2.044 178.614 176.600 -0.050 0.000 0.992 143 E CA 1.058 57.429 56.400 -0.047 0.000 0.804 143 E CB -0.216 29.476 29.700 -0.014 0.000 0.741 143 E HN 0.568 nan 8.360 nan 0.000 0.458 144 Q N 0.512 120.291 119.800 -0.033 0.000 2.119 144 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 144 Q C 2.529 178.502 176.000 -0.045 0.000 0.972 144 Q CA 1.212 56.998 55.803 -0.028 0.000 0.847 144 Q CB -0.592 28.138 28.738 -0.013 0.000 0.903 144 Q HN 0.364 nan 8.270 nan 0.000 0.433 145 V N -0.714 119.161 119.914 -0.065 0.000 2.427 145 V HA -0.178 3.941 4.120 -0.000 0.000 0.248 145 V C 2.006 178.029 176.094 -0.119 0.000 1.051 145 V CA 1.095 63.340 62.300 -0.091 0.000 1.048 145 V CB -0.438 31.329 31.823 -0.094 0.000 0.666 145 V HN 0.147 nan 8.190 nan 0.000 0.456 146 L N 1.179 122.311 121.223 -0.152 0.000 2.042 146 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 146 L C 2.904 179.716 176.870 -0.097 0.000 1.076 146 L CA 2.369 57.102 54.840 -0.178 0.000 0.749 146 L CB -1.752 40.162 42.059 -0.241 0.000 0.893 146 L HN 0.470 nan 8.230 nan 0.000 0.432 147 A N -0.860 121.923 122.820 -0.063 0.000 1.877 147 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 147 A C 2.478 180.065 177.584 0.005 0.000 1.186 147 A CA 1.874 53.897 52.037 -0.023 0.000 0.620 147 A CB -0.881 18.112 19.000 -0.012 0.000 0.822 147 A HN 0.404 nan 8.150 nan 0.000 0.443 148 A N -0.883 121.940 122.820 0.005 0.000 1.933 148 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 148 A C 2.021 179.647 177.584 0.071 0.000 1.175 148 A CA 1.628 53.711 52.037 0.076 0.000 0.628 148 A CB -0.484 18.531 19.000 0.024 0.000 0.814 148 A HN 0.391 nan 8.150 nan 0.000 0.444 149 L N -0.114 121.085 121.223 -0.039 0.000 2.017 149 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 149 L C 2.529 179.421 176.870 0.036 0.000 1.073 149 L CA 2.170 56.995 54.840 -0.026 0.000 0.745 149 L CB -1.036 40.971 42.059 -0.086 0.000 0.894 149 L HN 0.537 nan 8.230 nan 0.000 0.432 150 R N -0.249 120.260 120.500 0.015 0.000 2.120 150 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 150 R C 2.148 178.476 176.300 0.047 0.000 1.123 150 R CA 1.596 57.710 56.100 0.024 0.000 0.975 150 R CB -0.141 30.162 30.300 0.004 0.000 0.866 150 R HN 0.502 nan 8.270 nan 0.000 0.446 151 E N -0.305 119.933 120.200 0.064 0.000 2.204 151 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 151 E C 0.669 177.313 176.600 0.075 0.000 0.990 151 E CA 1.185 57.623 56.400 0.065 0.000 0.821 151 E CB 0.119 29.865 29.700 0.076 0.000 0.750 151 E HN 0.212 nan 8.360 nan 0.000 0.477 152 S N -0.820 114.955 115.700 0.126 0.000 2.597 152 S HA 0.224 4.694 4.470 -0.000 0.000 0.224 152 S C 0.830 175.493 174.600 0.106 0.000 0.955 152 S CA 0.436 58.712 58.200 0.127 0.000 0.933 152 S CB 0.906 64.246 63.200 0.233 0.000 0.788 152 S HN 0.558 nan 8.310 nan 0.000 0.488 153 G N 1.376 110.227 108.800 0.085 0.000 2.132 153 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.234 153 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.234 153 G C 0.109 175.070 174.900 0.102 0.000 0.989 153 G CA 0.235 45.383 45.100 0.079 0.000 0.676 153 G HN 0.876 nan 8.290 nan 0.000 0.522 154 V N -1.172 118.800 119.914 0.096 0.000 2.472 154 V HA 0.890 5.010 4.120 -0.000 0.000 0.290 154 V C -0.248 175.857 176.094 0.019 0.000 1.037 154 V CA -0.689 61.653 62.300 0.071 0.000 0.908 154 V CB 1.960 33.807 31.823 0.040 0.000 0.985 154 V HN 0.340 nan 8.190 nan 0.000 0.454 155 E N 4.383 124.591 120.200 0.013 0.000 2.158 155 E HA 0.748 5.098 4.350 -0.000 0.000 0.271 155 E C -0.312 176.286 176.600 -0.004 0.000 0.911 155 E CA -0.215 56.188 56.400 0.004 0.000 0.767 155 E CB 1.788 31.500 29.700 0.019 0.000 1.120 155 E HN 1.208 nan 8.360 nan 0.000 0.405 156 A N 4.274 127.085 122.820 -0.014 0.000 2.309 156 A HA 0.580 4.900 4.320 -0.000 0.000 0.298 156 A C -0.721 176.945 177.584 0.137 0.000 1.165 156 A CA -0.487 51.563 52.037 0.022 0.000 0.821 156 A CB 0.287 19.213 19.000 -0.123 0.000 1.102 156 A HN 0.611 nan 8.150 nan 0.000 0.500 157 I N 3.661 124.331 120.570 0.168 0.000 2.377 157 I HA 0.373 4.542 4.170 -0.000 0.000 0.293 157 I C -2.153 174.054 176.117 0.150 0.000 0.987 157 I CA -2.062 59.325 61.300 0.144 0.000 1.185 157 I CB 1.888 39.923 38.000 0.059 0.000 1.341 157 I HN 0.388 nan 8.210 nan 0.000 0.455 158 P HA 0.146 nan 4.420 nan 0.000 0.268 158 P C 0.397 177.590 177.300 -0.178 0.000 1.204 158 P CA -0.254 62.691 63.100 -0.260 0.000 0.768 158 P CB 0.653 32.242 31.700 -0.186 0.000 0.842 159 R N 1.621 121.978 120.500 -0.238 0.000 2.189 159 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 159 R C 1.891 178.127 176.300 -0.106 0.000 1.092 159 R CA 1.612 57.630 56.100 -0.136 0.000 0.989 159 R CB -0.455 29.767 30.300 -0.129 0.000 0.876 159 R HN 0.615 nan 8.270 nan 0.000 0.457 160 S N 0.312 115.939 115.700 -0.123 0.000 2.474 160 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 160 S C 0.590 175.157 174.600 -0.055 0.000 0.997 160 S CA 0.847 58.998 58.200 -0.081 0.000 0.949 160 S CB 0.100 63.250 63.200 -0.084 0.000 0.766 160 S HN 0.098 nan 8.310 nan 0.000 0.517 161 D N 1.491 121.860 120.400 -0.051 0.000 2.889 161 D HA 0.509 5.149 4.640 -0.000 0.000 0.243 161 D C -0.142 176.144 176.300 -0.023 0.000 1.270 161 D CA 0.083 54.067 54.000 -0.028 0.000 0.838 161 D CB 0.398 41.189 40.800 -0.015 0.000 1.040 161 D HN 0.275 nan 8.370 nan 0.000 0.480 162 S N 0.000 115.683 115.700 -0.028 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 162 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517