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 2ef5_1_F DATA FIRST_RESID 2 DATA SEQUENCE ERVAVVGVPM DLXXXXXGVD MGPSALRYAR LLEQLEDLGY TVEDLGDVPV DATA SEQUENCE SXXXXXXXXX XXLAYLEEIR AAALVLKERL AALPEGVFPI VLGGDHSLSM DATA SEQUENCE GSVAGAARGR RVGVVWVDAH ADFNTPETSX SGNVHGMPLA VLSGLGHPRL DATA SEQUENCE TEVFRAVDPK DVVLVGVRSL DPGEKRLLKE AGVRVYTMHE VDRLGVARIA DATA SEQUENCE EEVLKHLQGL PLHVSLDADV LDPTLAPGVG TPVPGGLTYR EAHLLMEILA DATA SEQUENCE ESGRVQSLDL VEVNPILDER NRTAEMLVGL ALSLLGKRIF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.751 176.600 0.252 0.000 1.382 2 E CA 0.000 56.480 56.400 0.133 0.000 0.976 2 E CB 0.000 29.730 29.700 0.050 0.000 0.812 3 R N 1.419 122.048 120.500 0.216 0.000 2.460 3 R HA 0.715 5.055 4.340 -0.000 0.000 0.303 3 R C -1.191 175.196 176.300 0.145 0.000 0.968 3 R CA -0.682 55.517 56.100 0.165 0.000 0.889 3 R CB 2.730 33.096 30.300 0.109 0.000 1.123 3 R HN -0.097 nan 8.270 nan 0.000 0.455 4 V N 1.718 121.683 119.914 0.085 0.000 2.638 4 V HA 0.650 4.770 4.120 -0.000 0.000 0.306 4 V C -0.683 175.438 176.094 0.044 0.000 1.052 4 V CA -0.842 61.480 62.300 0.036 0.000 0.885 4 V CB 1.944 33.683 31.823 -0.141 0.000 0.999 4 V HN 0.916 nan 8.190 nan 0.000 0.424 5 A N 4.344 127.202 122.820 0.062 0.000 2.318 5 A HA 0.867 5.187 4.320 -0.000 0.000 0.317 5 A C -0.932 176.669 177.584 0.028 0.000 1.159 5 A CA -0.530 51.529 52.037 0.036 0.000 0.799 5 A CB 1.530 20.550 19.000 0.033 0.000 1.194 5 A HN 0.660 nan 8.150 nan 0.000 0.479 6 V N 2.745 122.664 119.914 0.009 0.000 2.459 6 V HA 0.633 4.753 4.120 -0.000 0.000 0.295 6 V C -0.338 175.751 176.094 -0.008 0.000 1.029 6 V CA -0.486 61.813 62.300 -0.002 0.000 0.874 6 V CB 1.404 33.217 31.823 -0.017 0.000 0.985 6 V HN 0.831 nan 8.190 nan 0.000 0.438 7 V N 4.192 124.101 119.914 -0.009 0.000 2.760 7 V HA 0.936 5.056 4.120 -0.000 0.000 0.309 7 V C 0.162 176.245 176.094 -0.018 0.000 1.077 7 V CA 0.092 62.385 62.300 -0.011 0.000 0.910 7 V CB 2.102 33.923 31.823 -0.004 0.000 1.008 7 V HN 0.958 nan 8.190 nan 0.000 0.424 8 G N 3.859 112.646 108.800 -0.021 0.000 2.417 8 G HA2 0.612 4.572 3.960 -0.000 0.000 0.334 8 G HA3 0.612 4.572 3.960 -0.000 0.000 0.334 8 G C -1.241 173.646 174.900 -0.022 0.000 1.150 8 G CA -0.537 44.548 45.100 -0.026 0.000 0.923 8 G HN 0.978 nan 8.290 nan 0.000 0.485 9 V N 2.940 122.839 119.914 -0.025 0.000 2.380 9 V HA 0.268 4.388 4.120 -0.000 0.000 0.268 9 V C -2.034 174.043 176.094 -0.029 0.000 1.008 9 V CA -1.236 61.050 62.300 -0.023 0.000 0.823 9 V CB 1.805 33.615 31.823 -0.022 0.000 1.053 9 V HN 0.710 nan 8.190 nan 0.000 0.446 10 P HA 0.096 nan 4.420 nan 0.000 0.231 10 P C -0.204 177.073 177.300 -0.037 0.000 1.756 10 P CA 0.139 63.221 63.100 -0.030 0.000 0.990 10 P CB 0.243 31.929 31.700 -0.023 0.000 1.973 11 M N 1.870 121.446 119.600 -0.040 0.000 2.180 11 M HA 0.312 4.792 4.480 -0.000 0.000 0.350 11 M C -0.603 175.664 176.300 -0.054 0.000 1.125 11 M CA -0.112 55.159 55.300 -0.048 0.000 1.031 11 M CB 1.112 33.692 32.600 -0.034 0.000 1.623 11 M HN -0.188 nan 8.290 nan 0.000 0.451 12 D N 6.395 126.748 120.400 -0.077 0.000 2.621 12 D HA 0.359 4.999 4.640 -0.000 0.000 0.274 12 D C -1.481 174.747 176.300 -0.119 0.000 1.215 12 D CA -0.022 53.935 54.000 -0.073 0.000 0.810 12 D CB 0.416 41.175 40.800 -0.067 0.000 1.248 12 D HN 0.604 nan 8.370 nan 0.000 0.517 20 V N -0.238 119.648 119.914 -0.046 0.000 3.026 20 V HA -0.026 4.094 4.120 -0.000 0.000 0.265 20 V C 2.177 178.244 176.094 -0.046 0.000 1.121 20 V CA 1.978 64.246 62.300 -0.054 0.000 1.142 20 V CB -0.360 31.414 31.823 -0.081 0.000 0.730 20 V HN 0.377 nan 8.190 nan 0.000 0.503 21 D N 0.544 120.919 120.400 -0.041 0.000 2.350 21 D HA -0.192 4.448 4.640 -0.000 0.000 0.216 21 D C 1.731 178.018 176.300 -0.021 0.000 0.968 21 D CA 1.175 55.154 54.000 -0.035 0.000 0.894 21 D CB -0.297 40.479 40.800 -0.039 0.000 0.909 21 D HN 0.521 nan 8.370 nan 0.000 0.520 22 M N 0.070 119.662 119.600 -0.014 0.000 2.495 22 M HA 0.222 4.702 4.480 -0.000 0.000 0.237 22 M C 2.089 178.395 176.300 0.009 0.000 1.131 22 M CA 0.359 55.661 55.300 0.005 0.000 1.032 22 M CB 0.594 33.200 32.600 0.009 0.000 1.513 22 M HN 0.067 nan 8.290 nan 0.000 0.488 23 G N 2.137 110.930 108.800 -0.011 0.000 2.440 23 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 23 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 23 G C -1.075 173.818 174.900 -0.011 0.000 1.154 23 G CA 0.730 45.821 45.100 -0.017 0.000 0.767 23 G HN 0.328 nan 8.290 nan 0.000 0.552 24 P HA -0.023 nan 4.420 nan 0.000 0.216 24 P C 2.269 179.556 177.300 -0.022 0.000 1.153 24 P CA 1.562 64.646 63.100 -0.026 0.000 0.848 24 P CB -0.013 31.669 31.700 -0.030 0.000 0.787 25 S N -0.619 115.084 115.700 0.006 0.000 2.368 25 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 25 S C 2.035 176.716 174.600 0.136 0.000 1.029 25 S CA 1.274 59.491 58.200 0.029 0.000 0.988 25 S CB -1.036 62.234 63.200 0.116 0.000 0.838 25 S HN 0.115 nan 8.310 nan 0.000 0.462 26 A N 1.489 124.391 122.820 0.137 0.000 1.877 26 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 26 A C 2.107 179.755 177.584 0.106 0.000 1.186 26 A CA 1.205 53.333 52.037 0.150 0.000 0.620 26 A CB -0.756 18.286 19.000 0.069 0.000 0.822 26 A HN 0.445 nan 8.150 nan 0.000 0.443 27 L N -1.171 120.074 121.223 0.038 0.000 2.083 27 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 27 L C 2.877 179.743 176.870 -0.006 0.000 1.083 27 L CA 1.404 56.249 54.840 0.008 0.000 0.752 27 L CB -0.396 41.651 42.059 -0.020 0.000 0.899 27 L HN 0.343 nan 8.230 nan 0.000 0.433 28 R N -1.332 119.138 120.500 -0.049 0.000 2.075 28 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 28 R C 2.234 178.461 176.300 -0.122 0.000 1.126 28 R CA 1.303 57.330 56.100 -0.121 0.000 0.963 28 R CB -0.352 29.817 30.300 -0.219 0.000 0.858 28 R HN 0.234 nan 8.270 nan 0.000 0.435 29 Y N 0.312 120.607 120.300 -0.009 0.000 2.403 29 Y HA -0.064 4.486 4.550 -0.000 0.000 0.291 29 Y C 2.026 177.923 175.900 -0.004 0.000 1.143 29 Y CA 0.797 58.894 58.100 -0.006 0.000 1.257 29 Y CB -0.136 38.319 38.460 -0.007 0.000 0.984 29 Y HN 0.089 nan 8.280 nan 0.000 0.550 30 A N -0.037 122.859 122.820 0.127 0.000 2.276 30 A HA 0.112 4.432 4.320 -0.000 0.000 0.212 30 A C 0.924 178.538 177.584 0.049 0.000 1.230 30 A CA -0.018 52.066 52.037 0.078 0.000 0.844 30 A CB -0.696 18.337 19.000 0.055 0.000 0.860 30 A HN 0.448 nan 8.150 nan 0.000 0.486 31 R N -2.281 118.242 120.500 0.038 0.000 3.422 31 R HA -0.212 4.128 4.340 -0.000 0.000 0.267 31 R C 0.844 177.147 176.300 0.004 0.000 1.074 31 R CA 0.605 56.715 56.100 0.016 0.000 0.718 31 R CB -2.385 27.932 30.300 0.029 0.000 1.157 31 R HN 0.533 nan 8.270 nan 0.000 0.440 32 L N 0.256 121.474 121.223 -0.008 0.000 2.012 32 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 32 L C 1.966 178.823 176.870 -0.022 0.000 1.073 32 L CA 2.099 56.929 54.840 -0.018 0.000 0.748 32 L CB -0.303 41.737 42.059 -0.030 0.000 0.891 32 L HN 0.504 nan 8.230 nan 0.000 0.431 33 L N -0.845 120.363 121.223 -0.025 0.000 2.005 33 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 33 L C 2.505 179.372 176.870 -0.004 0.000 1.072 33 L CA 1.419 56.247 54.840 -0.020 0.000 0.744 33 L CB -0.288 41.754 42.059 -0.029 0.000 0.895 33 L HN 0.263 nan 8.230 nan 0.000 0.433 34 E N -0.297 119.902 120.200 -0.002 0.000 2.118 34 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 34 E C 2.160 178.770 176.600 0.017 0.000 0.992 34 E CA 1.326 57.731 56.400 0.008 0.000 0.804 34 E CB -0.189 29.517 29.700 0.009 0.000 0.741 34 E HN 0.551 nan 8.360 nan 0.000 0.458 35 Q N -0.253 119.557 119.800 0.016 0.000 2.230 35 Q HA -0.000 4.340 4.340 -0.000 0.000 0.202 35 Q C 2.185 178.208 176.000 0.037 0.000 0.963 35 Q CA 0.620 56.437 55.803 0.024 0.000 0.866 35 Q CB -0.015 28.736 28.738 0.021 0.000 0.931 35 Q HN 0.300 nan 8.270 nan 0.000 0.452 36 L N 0.615 121.856 121.223 0.031 0.000 2.093 36 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 36 L C 2.099 179.050 176.870 0.134 0.000 1.085 36 L CA 1.143 56.022 54.840 0.064 0.000 0.755 36 L CB -0.216 41.830 42.059 -0.022 0.000 0.904 36 L HN 0.251 nan 8.230 nan 0.000 0.435 37 E N -0.074 120.172 120.200 0.078 0.000 2.072 37 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 37 E C 1.609 178.236 176.600 0.046 0.000 0.985 37 E CA 1.167 57.608 56.400 0.068 0.000 0.801 37 E CB -0.078 29.646 29.700 0.039 0.000 0.750 37 E HN 0.464 nan 8.360 nan 0.000 0.452 38 D N 0.755 121.177 120.400 0.036 0.000 2.218 38 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 38 D C 1.722 178.032 176.300 0.017 0.000 0.976 38 D CA 0.604 54.617 54.000 0.021 0.000 0.853 38 D CB -0.041 40.770 40.800 0.019 0.000 0.939 38 D HN 0.078 nan 8.370 nan 0.000 0.481 39 L N -0.461 120.788 121.223 0.045 0.000 2.552 39 L HA 0.171 4.511 4.340 -0.000 0.000 0.227 39 L C 1.503 178.329 176.870 -0.073 0.000 1.146 39 L CA 1.145 56.004 54.840 0.032 0.000 0.858 39 L CB -0.107 42.037 42.059 0.142 0.000 0.969 39 L HN 0.213 nan 8.230 nan 0.000 0.451 40 G N -2.866 105.897 108.800 -0.062 0.000 2.179 40 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 40 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 40 G C 0.010 174.795 174.900 -0.192 0.000 0.990 40 G CA -0.057 44.956 45.100 -0.146 0.000 0.646 40 G HN 0.246 nan 8.290 nan 0.000 0.517 41 Y N 1.729 122.010 120.300 -0.032 0.000 2.320 41 Y HA 0.540 5.090 4.550 -0.000 0.000 0.324 41 Y C 1.304 177.193 175.900 -0.019 0.000 1.190 41 Y CA 0.329 58.410 58.100 -0.032 0.000 1.215 41 Y CB 1.330 39.759 38.460 -0.052 0.000 1.221 41 Y HN 0.219 nan 8.280 nan 0.000 0.486 42 T N 0.301 114.954 114.554 0.165 0.000 2.771 42 T HA 0.668 5.018 4.350 -0.000 0.000 0.291 42 T C -0.647 174.112 174.700 0.097 0.000 0.954 42 T CA -0.705 61.452 62.100 0.094 0.000 1.045 42 T CB 0.328 69.235 68.868 0.065 0.000 0.917 42 T HN 0.332 nan 8.240 nan 0.000 0.484 43 V N 3.174 123.126 119.914 0.063 0.000 2.628 43 V HA 0.638 4.758 4.120 -0.000 0.000 0.306 43 V C -0.107 176.001 176.094 0.023 0.000 1.045 43 V CA -0.948 61.375 62.300 0.038 0.000 0.905 43 V CB 1.693 33.529 31.823 0.021 0.000 0.997 43 V HN 1.059 nan 8.190 nan 0.000 0.436 44 E N 2.315 122.525 120.200 0.018 0.000 2.224 44 E HA 0.313 4.663 4.350 -0.000 0.000 0.265 44 E C -1.561 175.041 176.600 0.002 0.000 0.878 44 E CA -0.631 55.775 56.400 0.011 0.000 0.759 44 E CB 1.755 31.465 29.700 0.017 0.000 1.164 44 E HN 0.708 nan 8.360 nan 0.000 0.414 45 D N 5.187 125.583 120.400 -0.006 0.000 2.313 45 D HA 0.142 4.782 4.640 -0.000 0.000 0.239 45 D C 0.687 176.981 176.300 -0.011 0.000 1.142 45 D CA -0.258 53.733 54.000 -0.015 0.000 0.847 45 D CB 1.135 41.919 40.800 -0.027 0.000 1.082 45 D HN 0.603 nan 8.370 nan 0.000 0.480 46 L N 3.227 124.445 121.223 -0.008 0.000 2.591 46 L HA 0.232 4.572 4.340 -0.000 0.000 0.228 46 L C 1.575 178.440 176.870 -0.009 0.000 1.133 46 L CA 0.127 54.965 54.840 -0.005 0.000 0.880 46 L CB -0.751 41.309 42.059 0.000 0.000 1.033 46 L HN 0.643 nan 8.230 nan 0.000 0.450 47 G N 0.469 109.259 108.800 -0.016 0.000 2.584 47 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.229 47 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.229 47 G C -0.917 173.972 174.900 -0.018 0.000 1.320 47 G CA -0.489 44.600 45.100 -0.020 0.000 0.891 47 G HN 0.199 nan 8.290 nan 0.000 0.573 48 D N -0.712 119.679 120.400 -0.016 0.000 2.269 48 D HA 0.569 5.209 4.640 -0.000 0.000 0.244 48 D C 0.220 176.516 176.300 -0.008 0.000 0.992 48 D CA -0.378 53.614 54.000 -0.014 0.000 0.894 48 D CB 1.880 42.670 40.800 -0.017 0.000 1.248 48 D HN 0.410 nan 8.370 nan 0.000 0.468 49 V N 2.700 122.611 119.914 -0.006 0.000 2.530 49 V HA 0.211 4.331 4.120 -0.000 0.000 0.282 49 V C -1.986 174.107 176.094 -0.001 0.000 1.048 49 V CA -1.326 60.974 62.300 0.000 0.000 0.997 49 V CB 1.072 32.897 31.823 0.003 0.000 0.987 49 V HN 0.395 nan 8.190 nan 0.000 0.477 50 P HA 0.142 nan 4.420 nan 0.000 0.264 50 P C -1.026 176.275 177.300 0.001 0.000 1.193 50 P CA 0.193 63.294 63.100 0.002 0.000 0.763 50 P CB 0.423 32.127 31.700 0.007 0.000 0.810 51 V N 1.970 121.880 119.914 -0.007 0.000 2.482 51 V HA 0.681 4.801 4.120 -0.000 0.000 0.295 51 V C 0.438 176.521 176.094 -0.019 0.000 1.026 51 V CA -0.201 62.090 62.300 -0.014 0.000 0.856 51 V CB 0.992 32.798 31.823 -0.028 0.000 1.001 51 V HN 0.708 nan 8.190 nan 0.000 0.424 65 A N 0.347 123.111 122.820 -0.094 0.000 2.563 65 A HA 0.145 4.465 4.320 -0.000 0.000 0.256 65 A C -0.161 177.426 177.584 0.006 0.000 1.056 65 A CA 0.641 52.603 52.037 -0.126 0.000 0.775 65 A CB -1.172 17.816 19.000 -0.020 0.000 0.973 65 A HN 0.524 nan 8.150 nan 0.000 0.516 66 Y N -0.191 120.089 120.300 -0.033 0.000 3.978 66 Y HA -0.280 4.270 4.550 -0.000 0.000 0.219 66 Y C 1.281 177.162 175.900 -0.032 0.000 1.153 66 Y CA 0.832 58.919 58.100 -0.023 0.000 1.718 66 Y CB -2.267 36.189 38.460 -0.005 0.000 1.541 66 Y HN 0.682 nan 8.280 nan 0.000 0.640 67 L N 0.080 121.321 121.223 0.029 0.000 1.990 67 L HA -0.285 4.055 4.340 -0.000 0.000 0.213 67 L C 2.335 179.216 176.870 0.018 0.000 1.072 67 L CA 2.118 56.946 54.840 -0.020 0.000 0.755 67 L CB -0.100 41.861 42.059 -0.164 0.000 0.889 67 L HN 0.243 nan 8.230 nan 0.000 0.432 68 E N -0.017 120.191 120.200 0.013 0.000 2.110 68 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 68 E C 2.094 178.737 176.600 0.072 0.000 0.988 68 E CA 1.423 57.845 56.400 0.037 0.000 0.804 68 E CB -0.131 29.582 29.700 0.022 0.000 0.745 68 E HN 0.611 nan 8.360 nan 0.000 0.458 69 E N 0.575 120.835 120.200 0.100 0.000 2.106 69 E HA -0.073 4.276 4.350 -0.000 0.000 0.192 69 E C 2.174 178.822 176.600 0.081 0.000 0.984 69 E CA 0.594 57.054 56.400 0.100 0.000 0.806 69 E CB -0.168 29.619 29.700 0.145 0.000 0.750 69 E HN 0.251 nan 8.360 nan 0.000 0.458 70 I N 0.461 121.085 120.570 0.089 0.000 2.252 70 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 70 I C 2.604 178.776 176.117 0.091 0.000 1.102 70 I CA 1.007 62.345 61.300 0.064 0.000 1.385 70 I CB -0.214 37.821 38.000 0.059 0.000 1.064 70 I HN 0.044 nan 8.210 nan 0.000 0.414 71 R N 1.327 121.916 120.500 0.148 0.000 2.083 71 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 71 R C 2.381 178.832 176.300 0.251 0.000 1.137 71 R CA 1.763 58.035 56.100 0.286 0.000 0.951 71 R CB -0.279 30.144 30.300 0.206 0.000 0.851 71 R HN 0.353 nan 8.270 nan 0.000 0.434 72 A N 0.765 123.668 122.820 0.139 0.000 1.865 72 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 72 A C 2.399 180.043 177.584 0.101 0.000 1.191 72 A CA 1.885 53.985 52.037 0.105 0.000 0.623 72 A CB -0.963 18.078 19.000 0.069 0.000 0.826 72 A HN 0.566 nan 8.150 nan 0.000 0.444 73 A N -0.265 122.600 122.820 0.076 0.000 1.877 73 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 73 A C 2.523 180.138 177.584 0.052 0.000 1.186 73 A CA 2.234 54.300 52.037 0.048 0.000 0.620 73 A CB -1.106 17.906 19.000 0.020 0.000 0.822 73 A HN 1.152 nan 8.150 nan 0.000 0.443 74 A N -0.885 121.962 122.820 0.046 0.000 1.972 74 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 74 A C 2.093 179.774 177.584 0.161 0.000 1.169 74 A CA 1.709 53.727 52.037 -0.031 0.000 0.635 74 A CB -0.507 18.272 19.000 -0.368 0.000 0.810 74 A HN 0.558 nan 8.150 nan 0.000 0.446 75 L N -0.260 121.153 121.223 0.317 0.000 2.056 75 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 75 L C 2.422 179.382 176.870 0.150 0.000 1.078 75 L CA 1.647 56.664 54.840 0.295 0.000 0.749 75 L CB -0.479 41.695 42.059 0.191 0.000 0.901 75 L HN 0.162 nan 8.230 nan 0.000 0.433 76 V N -0.534 119.441 119.914 0.103 0.000 2.343 76 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 76 V C 2.458 178.585 176.094 0.055 0.000 1.051 76 V CA 1.666 64.004 62.300 0.063 0.000 1.036 76 V CB -0.689 31.161 31.823 0.045 0.000 0.654 76 V HN 0.485 nan 8.190 nan 0.000 0.451 77 L N 0.604 121.860 121.223 0.054 0.000 2.017 77 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 77 L C 2.460 179.359 176.870 0.049 0.000 1.073 77 L CA 2.339 57.201 54.840 0.036 0.000 0.745 77 L CB -0.859 41.208 42.059 0.013 0.000 0.894 77 L HN 0.292 nan 8.230 nan 0.000 0.432 78 K N -0.391 120.060 120.400 0.085 0.000 2.032 78 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 78 K C 1.885 178.527 176.600 0.069 0.000 1.048 78 K CA 2.139 58.486 56.287 0.099 0.000 0.927 78 K CB -0.203 32.413 32.500 0.194 0.000 0.712 78 K HN 0.562 nan 8.250 nan 0.000 0.441 79 E N -0.092 120.148 120.200 0.066 0.000 2.072 79 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 79 E C 2.189 178.809 176.600 0.032 0.000 0.985 79 E CA 0.985 57.411 56.400 0.044 0.000 0.801 79 E CB -0.103 29.621 29.700 0.040 0.000 0.750 79 E HN 0.183 nan 8.360 nan 0.000 0.452 80 R N 1.274 121.793 120.500 0.032 0.000 2.091 80 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 80 R C 2.090 178.401 176.300 0.019 0.000 1.136 80 R CA 1.214 57.328 56.100 0.023 0.000 0.959 80 R CB -0.340 29.971 30.300 0.020 0.000 0.856 80 R HN 0.162 nan 8.270 nan 0.000 0.437 81 L N -0.641 120.595 121.223 0.021 0.000 2.131 81 L HA 0.061 4.401 4.340 -0.000 0.000 0.206 81 L C 2.434 179.312 176.870 0.014 0.000 1.087 81 L CA 1.034 55.883 54.840 0.014 0.000 0.767 81 L CB -0.581 41.486 42.059 0.014 0.000 0.917 81 L HN 0.303 nan 8.230 nan 0.000 0.441 82 A N 0.190 123.022 122.820 0.021 0.000 2.015 82 A HA -0.081 4.238 4.320 -0.000 0.000 0.219 82 A C 2.407 180.000 177.584 0.016 0.000 1.163 82 A CA 1.512 53.560 52.037 0.019 0.000 0.646 82 A CB -0.470 18.544 19.000 0.024 0.000 0.806 82 A HN 0.382 nan 8.150 nan 0.000 0.448 83 A N -0.699 122.131 122.820 0.017 0.000 2.167 83 A HA 0.342 4.662 4.320 -0.000 0.000 0.214 83 A C 0.965 178.558 177.584 0.015 0.000 1.151 83 A CA -0.090 51.956 52.037 0.015 0.000 0.735 83 A CB -0.411 18.598 19.000 0.015 0.000 0.802 83 A HN 0.445 nan 8.150 nan 0.000 0.467 84 L N 1.805 123.036 121.223 0.014 0.000 2.485 84 L HA 0.146 4.486 4.340 -0.000 0.000 0.275 84 L C -1.798 175.082 176.870 0.018 0.000 1.207 84 L CA -1.526 53.323 54.840 0.016 0.000 0.855 84 L CB 0.284 42.351 42.059 0.014 0.000 1.114 84 L HN 0.188 nan 8.230 nan 0.000 0.485 85 P HA 0.045 nan 4.420 nan 0.000 0.268 85 P C -0.689 176.627 177.300 0.026 0.000 1.204 85 P CA -0.242 62.872 63.100 0.023 0.000 0.768 85 P CB 0.542 32.257 31.700 0.025 0.000 0.842 86 E N 0.831 121.046 120.200 0.025 0.000 2.415 86 E HA 0.238 4.588 4.350 -0.000 0.000 0.262 86 E C 1.189 177.812 176.600 0.039 0.000 1.038 86 E CA 0.832 57.248 56.400 0.027 0.000 0.921 86 E CB -0.110 29.605 29.700 0.024 0.000 0.950 86 E HN 0.810 nan 8.360 nan 0.000 0.438 87 G N 1.390 110.220 108.800 0.050 0.000 2.195 87 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.224 87 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.224 87 G C 0.059 175.017 174.900 0.097 0.000 0.990 87 G CA -0.084 45.059 45.100 0.072 0.000 0.639 87 G HN 0.412 nan 8.290 nan 0.000 0.514 88 V N 1.851 121.813 119.914 0.080 0.000 2.364 88 V HA 0.553 4.672 4.120 -0.000 0.000 0.272 88 V C 0.206 176.366 176.094 0.109 0.000 1.036 88 V CA -0.641 61.717 62.300 0.097 0.000 0.880 88 V CB 1.143 33.004 31.823 0.063 0.000 0.991 88 V HN 0.342 nan 8.190 nan 0.000 0.460 89 F N 9.411 129.357 119.950 -0.007 0.000 2.471 89 F HA 0.419 4.946 4.527 -0.000 0.000 0.365 89 F C -1.833 173.935 175.800 -0.053 0.000 1.095 89 F CA -1.819 56.158 58.000 -0.037 0.000 1.174 89 F CB 1.032 39.982 39.000 -0.084 0.000 1.105 89 F HN 0.326 nan 8.300 nan 0.000 0.535 90 P HA 0.331 nan 4.420 nan 0.000 0.294 90 P C -0.976 176.306 177.300 -0.031 0.000 1.294 90 P CA -0.232 62.836 63.100 -0.053 0.000 0.827 90 P CB 2.027 33.675 31.700 -0.087 0.000 0.992 91 I N 3.176 123.783 120.570 0.062 0.000 2.410 91 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 91 I C -0.209 175.910 176.117 0.004 0.000 1.009 91 I CA -1.114 60.219 61.300 0.055 0.000 1.111 91 I CB 2.268 40.309 38.000 0.070 0.000 1.262 91 I HN -0.008 nan 8.210 nan 0.000 0.443 92 V N 7.270 127.176 119.914 -0.013 0.000 2.370 92 V HA 0.393 4.513 4.120 -0.000 0.000 0.279 92 V C 0.146 176.218 176.094 -0.038 0.000 1.029 92 V CA -0.560 61.730 62.300 -0.017 0.000 0.870 92 V CB 1.507 33.330 31.823 -0.000 0.000 0.984 92 V HN 0.468 nan 8.190 nan 0.000 0.451 93 L N 4.909 126.109 121.223 -0.039 0.000 2.289 93 L HA 0.838 5.178 4.340 -0.000 0.000 0.285 93 L C 0.748 177.586 176.870 -0.053 0.000 1.049 93 L CA 0.019 54.828 54.840 -0.051 0.000 0.804 93 L CB 1.206 43.238 42.059 -0.044 0.000 1.195 93 L HN 0.776 nan 8.230 nan 0.000 0.428 94 G N 1.104 109.861 108.800 -0.071 0.000 2.949 94 G HA2 0.685 4.645 3.960 -0.000 0.000 0.285 94 G HA3 0.685 4.645 3.960 -0.000 0.000 0.285 94 G C -0.318 174.540 174.900 -0.070 0.000 1.395 94 G CA 0.021 45.081 45.100 -0.067 0.000 0.901 94 G HN 0.676 nan 8.290 nan 0.000 0.519 95 G N -1.134 107.629 108.800 -0.062 0.000 3.345 95 G HA2 0.406 4.366 3.960 -0.000 0.000 0.202 95 G HA3 0.406 4.366 3.960 -0.000 0.000 0.202 95 G C -0.508 174.349 174.900 -0.072 0.000 1.740 95 G CA -0.259 44.802 45.100 -0.065 0.000 0.806 95 G HN 0.506 nan 8.290 nan 0.000 0.718 96 D N -0.118 120.252 120.400 -0.051 0.000 2.548 96 D HA -0.019 4.621 4.640 -0.000 0.000 0.231 96 D C 0.806 177.142 176.300 0.059 0.000 1.142 96 D CA 0.507 54.498 54.000 -0.015 0.000 0.866 96 D CB 0.820 41.657 40.800 0.062 0.000 1.190 96 D HN 0.516 nan 8.370 nan 0.000 0.469 97 H N 0.603 119.678 119.070 0.008 0.000 2.545 97 H HA -0.066 4.490 4.556 -0.000 0.000 0.282 97 H C 1.565 176.951 175.328 0.097 0.000 1.020 97 H CA 0.344 56.413 56.048 0.036 0.000 1.243 97 H CB 0.505 30.325 29.762 0.097 0.000 1.377 97 H HN 0.224 nan 8.280 nan 0.000 0.581 98 S N 0.723 116.563 115.700 0.233 0.000 2.419 98 S HA -0.180 4.290 4.470 -0.000 0.000 0.235 98 S C 2.059 176.672 174.600 0.023 0.000 1.019 98 S CA 1.213 59.484 58.200 0.118 0.000 0.982 98 S CB -0.259 62.997 63.200 0.092 0.000 0.789 98 S HN 0.498 nan 8.310 nan 0.000 0.490 99 L N 0.749 121.994 121.223 0.037 0.000 2.261 99 L HA 0.057 4.397 4.340 -0.000 0.000 0.216 99 L C 1.808 178.662 176.870 -0.027 0.000 1.114 99 L CA 1.426 56.252 54.840 -0.023 0.000 0.777 99 L CB -1.247 40.809 42.059 -0.006 0.000 0.910 99 L HN -0.031 nan 8.230 nan 0.000 0.440 100 S N -0.225 115.522 115.700 0.078 0.000 2.469 100 S HA -0.020 4.450 4.470 -0.000 0.000 0.238 100 S C 1.842 176.437 174.600 -0.009 0.000 0.998 100 S CA 1.602 59.867 58.200 0.108 0.000 0.957 100 S CB -0.454 62.924 63.200 0.297 0.000 0.764 100 S HN 0.522 nan 8.310 nan 0.000 0.514 101 M N 0.642 120.150 119.600 -0.154 0.000 2.159 101 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 101 M C 2.410 178.439 176.300 -0.451 0.000 1.063 101 M CA 1.587 56.671 55.300 -0.360 0.000 1.110 101 M CB -0.633 31.531 32.600 -0.726 0.000 1.374 101 M HN 0.454 nan 8.290 nan 0.000 0.411 102 G N -0.404 108.126 108.800 -0.451 0.000 2.441 102 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.212 102 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.212 102 G C 1.629 176.504 174.900 -0.042 0.000 1.164 102 G CA 0.749 45.733 45.100 -0.193 0.000 0.811 102 G HN 0.530 nan 8.290 nan 0.000 0.535 103 S N 0.618 116.291 115.700 -0.045 0.000 2.356 103 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 103 S C 2.295 176.864 174.600 -0.053 0.000 1.032 103 S CA 1.509 59.710 58.200 0.002 0.000 1.005 103 S CB -0.583 62.658 63.200 0.068 0.000 0.867 103 S HN 0.073 nan 8.310 nan 0.000 0.449 104 V N 2.751 122.562 119.914 -0.172 0.000 2.307 104 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 104 V C 3.203 179.231 176.094 -0.110 0.000 1.045 104 V CA 1.626 63.727 62.300 -0.332 0.000 1.024 104 V CB -1.569 30.067 31.823 -0.312 0.000 0.651 104 V HN 0.672 nan 8.190 nan 0.000 0.449 105 A N 0.549 123.360 122.820 -0.015 0.000 1.902 105 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 105 A C 2.384 179.996 177.584 0.047 0.000 1.181 105 A CA 2.066 54.138 52.037 0.057 0.000 0.623 105 A CB -1.162 17.948 19.000 0.184 0.000 0.818 105 A HN 0.534 nan 8.150 nan 0.000 0.443 106 G N -0.876 107.951 108.800 0.045 0.000 2.394 106 G HA2 0.112 4.072 3.960 -0.000 0.000 0.215 106 G HA3 0.112 4.072 3.960 -0.000 0.000 0.215 106 G C 1.675 176.586 174.900 0.018 0.000 1.165 106 G CA 1.135 46.258 45.100 0.039 0.000 0.784 106 G HN 0.788 nan 8.290 nan 0.000 0.535 107 A N 0.935 123.760 122.820 0.008 0.000 2.066 107 A HA 0.435 4.755 4.320 -0.000 0.000 0.218 107 A C 2.665 180.253 177.584 0.006 0.000 1.157 107 A CA 1.733 53.774 52.037 0.008 0.000 0.670 107 A CB -0.446 18.584 19.000 0.051 0.000 0.804 107 A HN 0.651 nan 8.150 nan 0.000 0.453 108 A N -0.650 122.172 122.820 0.003 0.000 2.015 108 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 108 A C 1.359 178.950 177.584 0.012 0.000 1.163 108 A CA 0.971 53.013 52.037 0.009 0.000 0.646 108 A CB -0.355 18.648 19.000 0.005 0.000 0.806 108 A HN 0.538 nan 8.150 nan 0.000 0.448 109 R N -2.557 117.950 120.500 0.012 0.000 3.525 109 R HA -0.225 4.115 4.340 -0.000 0.000 0.276 109 R C 1.029 177.337 176.300 0.012 0.000 1.116 109 R CA 0.424 56.531 56.100 0.012 0.000 0.745 109 R CB -2.509 27.797 30.300 0.010 0.000 1.185 109 R HN 1.600 nan 8.270 nan 0.000 0.454 110 G N -0.428 108.380 108.800 0.013 0.000 2.189 110 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.267 110 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.267 110 G C 0.276 175.183 174.900 0.011 0.000 0.975 110 G CA 0.906 46.013 45.100 0.011 0.000 0.644 110 G HN 0.463 nan 8.290 nan 0.000 0.537 111 R N 0.469 120.976 120.500 0.013 0.000 2.607 111 R HA 0.679 5.019 4.340 -0.000 0.000 0.261 111 R C 0.636 176.945 176.300 0.016 0.000 1.051 111 R CA -1.364 54.744 56.100 0.013 0.000 1.110 111 R CB 0.327 30.636 30.300 0.015 0.000 1.158 111 R HN 0.255 nan 8.270 nan 0.000 0.543 112 R N 1.909 122.419 120.500 0.016 0.000 2.370 112 R HA 0.292 4.632 4.340 -0.000 0.000 0.309 112 R C -0.806 175.510 176.300 0.026 0.000 1.059 112 R CA -0.174 55.937 56.100 0.018 0.000 0.981 112 R CB -0.036 30.271 30.300 0.013 0.000 0.972 112 R HN 0.459 nan 8.270 nan 0.000 0.437 113 V N 1.344 121.279 119.914 0.034 0.000 2.823 113 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 113 V C 0.122 176.257 176.094 0.067 0.000 1.072 113 V CA -0.850 61.481 62.300 0.051 0.000 0.937 113 V CB 1.843 33.702 31.823 0.059 0.000 1.013 113 V HN 0.785 nan 8.190 nan 0.000 0.430 114 G N 1.622 110.472 108.800 0.084 0.000 2.420 114 G HA2 0.574 4.534 3.960 -0.000 0.000 0.284 114 G HA3 0.574 4.534 3.960 -0.000 0.000 0.284 114 G C -0.860 174.133 174.900 0.154 0.000 1.177 114 G CA -0.593 44.570 45.100 0.104 0.000 0.841 114 G HN 1.080 nan 8.290 nan 0.000 0.527 115 V N 1.976 121.998 119.914 0.180 0.000 2.409 115 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 115 V C -0.248 176.014 176.094 0.280 0.000 1.020 115 V CA -0.649 61.808 62.300 0.261 0.000 0.848 115 V CB 1.729 33.712 31.823 0.266 0.000 0.990 115 V HN 0.517 nan 8.190 nan 0.000 0.430 116 V N 4.579 124.665 119.914 0.287 0.000 2.311 116 V HA 0.317 4.437 4.120 -0.000 0.000 0.275 116 V C -0.436 175.853 176.094 0.324 0.000 1.022 116 V CA -0.514 61.938 62.300 0.253 0.000 0.830 116 V CB 1.374 33.291 31.823 0.157 0.000 1.012 116 V HN 0.900 nan 8.190 nan 0.000 0.452 117 W N 5.990 127.368 121.300 0.129 0.000 2.283 117 W HA 0.514 5.174 4.660 -0.000 0.000 0.317 117 W C -0.931 175.661 176.519 0.122 0.000 1.042 117 W CA -0.538 56.895 57.345 0.146 0.000 1.348 117 W CB 1.786 31.323 29.460 0.129 0.000 1.216 117 W HN 0.356 nan 8.180 nan 0.000 0.404 118 V N 6.591 126.573 119.914 0.112 0.000 2.304 118 V HA 0.223 4.343 4.120 -0.000 0.000 0.269 118 V C -0.127 175.991 176.094 0.040 0.000 1.036 118 V CA -0.004 62.339 62.300 0.072 0.000 0.840 118 V CB 0.807 32.627 31.823 -0.004 0.000 1.036 118 V HN 0.409 nan 8.190 nan 0.000 0.466 119 D N 3.025 123.514 120.400 0.148 0.000 2.655 119 D HA 0.525 5.165 4.640 -0.000 0.000 0.229 119 D C 0.515 176.895 176.300 0.132 0.000 1.229 119 D CA -0.111 53.993 54.000 0.174 0.000 0.807 119 D CB 2.801 43.831 40.800 0.384 0.000 1.514 119 D HN 0.346 nan 8.370 nan 0.000 0.444 120 A N 1.626 124.471 122.820 0.043 0.000 2.119 120 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 120 A C 0.331 177.726 177.584 -0.315 0.000 1.152 120 A CA 1.107 53.050 52.037 -0.157 0.000 0.708 120 A CB -0.305 18.533 19.000 -0.270 0.000 0.805 120 A HN 0.569 nan 8.150 nan 0.000 0.460 121 H N -3.697 115.486 119.070 0.188 0.000 2.737 121 H HA 0.659 5.215 4.556 -0.000 0.000 0.358 121 H C 0.884 176.361 175.328 0.248 0.000 1.187 121 H CA -0.110 56.055 56.048 0.195 0.000 1.221 121 H CB 1.704 31.588 29.762 0.204 0.000 1.799 121 H HN 0.031 nan 8.280 nan 0.000 0.568 122 A N -0.098 122.901 122.820 0.298 0.000 2.169 122 A HA 0.062 4.382 4.320 -0.000 0.000 0.210 122 A C 0.162 177.806 177.584 0.100 0.000 1.168 122 A CA 0.346 52.477 52.037 0.156 0.000 0.813 122 A CB -0.122 18.914 19.000 0.059 0.000 0.861 122 A HN 0.842 nan 8.150 nan 0.000 0.481 123 D N -2.038 118.483 120.400 0.201 0.000 2.737 123 D HA -0.207 4.433 4.640 -0.000 0.000 0.233 123 D C -0.190 176.118 176.300 0.013 0.000 1.155 123 D CA 0.856 54.926 54.000 0.116 0.000 0.667 123 D CB -1.461 39.437 40.800 0.164 0.000 1.060 123 D HN 0.483 nan 8.370 nan 0.000 0.427 124 F N 0.728 120.611 119.950 -0.112 0.000 2.850 124 F HA 0.237 4.764 4.527 -0.000 0.000 0.306 124 F C 0.812 176.569 175.800 -0.072 0.000 1.162 124 F CA -0.511 57.410 58.000 -0.132 0.000 1.327 124 F CB 0.096 39.016 39.000 -0.134 0.000 0.953 124 F HN -0.192 nan 8.300 nan 0.000 0.507 125 N N -0.392 118.291 118.700 -0.029 0.000 2.493 125 N HA 0.426 5.166 4.740 -0.000 0.000 0.275 125 N C 0.010 175.454 175.510 -0.111 0.000 1.186 125 N CA -0.072 52.955 53.050 -0.039 0.000 0.978 125 N CB 0.955 39.437 38.487 -0.009 0.000 1.184 125 N HN 0.141 nan 8.380 nan 0.000 0.487 126 T N -2.504 112.003 114.554 -0.078 0.000 2.910 126 T HA 0.390 4.740 4.350 -0.000 0.000 0.287 126 T C -2.240 172.439 174.700 -0.035 0.000 1.050 126 T CA -1.847 60.208 62.100 -0.076 0.000 1.011 126 T CB 1.769 70.591 68.868 -0.078 0.000 1.195 126 T HN 0.113 nan 8.240 nan 0.000 0.540 127 P HA -0.038 nan 4.420 nan 0.000 0.219 127 P C 0.995 178.293 177.300 -0.003 0.000 1.146 127 P CA 1.001 64.105 63.100 0.007 0.000 0.808 127 P CB 0.093 31.824 31.700 0.051 0.000 0.779 128 E N -1.170 119.024 120.200 -0.010 0.000 2.046 128 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 128 E C 1.996 178.593 176.600 -0.006 0.000 0.982 128 E CA 1.804 58.199 56.400 -0.009 0.000 0.800 128 E CB -1.495 28.197 29.700 -0.013 0.000 0.756 128 E HN 0.340 nan 8.360 nan 0.000 0.449 129 T N -2.833 111.717 114.554 -0.007 0.000 3.055 129 T HA 0.186 4.536 4.350 -0.000 0.000 0.265 129 T C 0.724 175.427 174.700 0.005 0.000 1.111 129 T CA 0.425 62.526 62.100 0.003 0.000 1.118 129 T CB 0.081 68.955 68.868 0.011 0.000 0.909 129 T HN 0.054 nan 8.240 nan 0.000 0.501 133 G N 1.169 109.943 108.800 -0.043 0.000 2.162 133 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 133 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 133 G C -0.107 174.734 174.900 -0.098 0.000 0.976 133 G CA 0.232 45.298 45.100 -0.056 0.000 0.655 133 G HN 0.793 nan 8.290 nan 0.000 0.533 134 N N -0.043 118.563 118.700 -0.157 0.000 2.452 134 N HA 0.316 5.056 4.740 -0.000 0.000 0.266 134 N C 1.587 176.889 175.510 -0.347 0.000 1.209 134 N CA -0.112 52.729 53.050 -0.349 0.000 0.929 134 N CB 1.401 39.519 38.487 -0.615 0.000 1.063 134 N HN 0.015 nan 8.380 nan 0.000 0.472 135 V N 2.226 121.979 119.914 -0.269 0.000 2.515 135 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 135 V C 1.548 177.589 176.094 -0.089 0.000 1.058 135 V CA 1.532 63.754 62.300 -0.131 0.000 1.064 135 V CB -0.989 30.807 31.823 -0.044 0.000 0.675 135 V HN 0.800 nan 8.190 nan 0.000 0.461 136 H N 0.043 119.137 119.070 0.040 0.000 2.567 136 H HA 0.182 4.738 4.556 -0.000 0.000 0.276 136 H C 1.646 177.018 175.328 0.072 0.000 1.016 136 H CA 0.888 56.976 56.048 0.067 0.000 1.186 136 H CB -0.587 29.218 29.762 0.072 0.000 1.351 136 H HN 0.322 nan 8.280 nan 0.000 0.605 137 G N -0.221 108.603 108.800 0.039 0.000 3.453 137 G HA2 0.241 4.201 3.960 -0.000 0.000 0.263 137 G HA3 0.241 4.201 3.960 -0.000 0.000 0.263 137 G C 0.667 175.575 174.900 0.015 0.000 1.060 137 G CA -0.133 45.009 45.100 0.070 0.000 0.793 137 G HN 0.472 nan 8.290 nan 0.000 0.532 138 M N 0.150 119.740 119.600 -0.016 0.000 2.268 138 M HA 0.200 4.680 4.480 -0.000 0.000 0.355 138 M C -1.311 174.919 176.300 -0.116 0.000 0.938 138 M CA -0.480 54.771 55.300 -0.082 0.000 1.025 138 M CB 0.938 33.489 32.600 -0.081 0.000 1.773 138 M HN -0.120 nan 8.290 nan 0.000 0.613 139 P HA -0.190 nan 4.420 nan 0.000 0.216 139 P C 1.587 178.761 177.300 -0.210 0.000 1.153 139 P CA 1.270 64.333 63.100 -0.063 0.000 0.858 139 P CB 0.150 31.904 31.700 0.090 0.000 0.789 140 L N -0.157 120.792 121.223 -0.456 0.000 2.093 140 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 140 L C 2.573 179.193 176.870 -0.416 0.000 1.085 140 L CA 1.765 56.214 54.840 -0.651 0.000 0.755 140 L CB -1.637 39.798 42.059 -1.040 0.000 0.904 140 L HN -0.087 nan 8.230 nan 0.000 0.435 141 A N -1.157 121.301 122.820 -0.603 0.000 1.877 141 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 141 A C 2.265 179.573 177.584 -0.461 0.000 1.186 141 A CA 1.950 53.396 52.037 -0.986 0.000 0.620 141 A CB -1.093 17.361 19.000 -0.911 0.000 0.822 141 A HN 0.255 nan 8.150 nan 0.000 0.443 142 V N 0.237 119.990 119.914 -0.268 0.000 2.287 142 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 142 V C 2.564 178.621 176.094 -0.062 0.000 1.053 142 V CA 2.120 64.355 62.300 -0.108 0.000 1.027 142 V CB -0.827 30.987 31.823 -0.015 0.000 0.646 142 V HN 0.578 nan 8.190 nan 0.000 0.447 143 L N -0.109 121.068 121.223 -0.076 0.000 2.187 143 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 143 L C 2.234 179.087 176.870 -0.029 0.000 1.100 143 L CA 1.433 56.258 54.840 -0.026 0.000 0.765 143 L CB -0.417 41.616 42.059 -0.043 0.000 0.904 143 L HN 0.297 nan 8.230 nan 0.000 0.437 144 S N -0.742 114.914 115.700 -0.073 0.000 2.593 144 S HA 0.177 4.647 4.470 -0.000 0.000 0.217 144 S C 1.358 175.934 174.600 -0.040 0.000 0.966 144 S CA 0.650 58.836 58.200 -0.024 0.000 0.914 144 S CB 0.510 63.735 63.200 0.041 0.000 0.776 144 S HN 0.644 nan 8.310 nan 0.000 0.523 145 G N 1.209 109.972 108.800 -0.061 0.000 2.131 145 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.223 145 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.223 145 G C -0.201 174.653 174.900 -0.078 0.000 0.990 145 G CA -0.311 44.760 45.100 -0.049 0.000 0.671 145 G HN 0.439 nan 8.290 nan 0.000 0.521 146 L N -0.037 121.101 121.223 -0.143 0.000 2.341 146 L HA 0.785 5.125 4.340 -0.000 0.000 0.278 146 L C 0.858 177.633 176.870 -0.157 0.000 1.005 146 L CA -0.080 54.662 54.840 -0.164 0.000 0.818 146 L CB 1.728 43.634 42.059 -0.254 0.000 1.259 146 L HN 0.963 nan 8.230 nan 0.000 0.418 147 G N 0.750 109.490 108.800 -0.100 0.000 2.293 147 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.282 147 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.282 147 G C -1.248 173.645 174.900 -0.011 0.000 1.299 147 G CA -0.876 44.191 45.100 -0.056 0.000 1.018 147 G HN 0.719 nan 8.290 nan 0.000 0.478 148 H N 1.778 120.823 119.070 -0.042 0.000 3.034 148 H HA 0.340 4.896 4.556 -0.000 0.000 0.324 148 H C -1.066 174.249 175.328 -0.021 0.000 1.015 148 H CA 0.287 56.320 56.048 -0.025 0.000 1.429 148 H CB 1.258 31.013 29.762 -0.012 0.000 1.429 148 H HN 0.149 nan 8.280 nan 0.000 0.585 149 P HA -0.198 nan 4.420 nan 0.000 0.215 149 P C 1.305 178.633 177.300 0.046 0.000 1.153 149 P CA 1.189 64.235 63.100 -0.090 0.000 0.853 149 P CB 0.303 31.897 31.700 -0.177 0.000 0.788 150 R N -0.894 119.759 120.500 0.255 0.000 2.193 150 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 150 R C 2.057 178.415 176.300 0.097 0.000 1.110 150 R CA 0.975 57.189 56.100 0.190 0.000 0.988 150 R CB -1.051 29.395 30.300 0.244 0.000 0.871 150 R HN 0.348 nan 8.270 nan 0.000 0.458 151 L N -0.752 120.569 121.223 0.162 0.000 2.269 151 L HA -0.002 4.338 4.340 -0.000 0.000 0.200 151 L C 2.365 179.306 176.870 0.118 0.000 1.069 151 L CA 1.158 56.119 54.840 0.202 0.000 0.804 151 L CB -0.677 41.538 42.059 0.261 0.000 0.987 151 L HN 0.147 nan 8.230 nan 0.000 0.468 152 T N -1.830 112.766 114.554 0.071 0.000 2.915 152 T HA -0.190 4.159 4.350 -0.000 0.000 0.269 152 T C 1.513 176.189 174.700 -0.040 0.000 1.071 152 T CA 1.285 63.399 62.100 0.023 0.000 1.132 152 T CB -0.417 68.448 68.868 -0.006 0.000 0.878 152 T HN 0.554 nan 8.240 nan 0.000 0.479 153 E N 1.761 121.916 120.200 -0.075 0.000 2.204 153 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 153 E C 2.040 178.536 176.600 -0.173 0.000 0.989 153 E CA 1.466 57.803 56.400 -0.104 0.000 0.824 153 E CB -0.465 29.180 29.700 -0.091 0.000 0.756 153 E HN 0.646 nan 8.360 nan 0.000 0.477 154 V N -3.741 115.974 119.914 -0.332 0.000 3.604 154 V HA 0.254 4.374 4.120 -0.000 0.000 0.277 154 V C 0.952 176.724 176.094 -0.537 0.000 1.399 154 V CA -0.271 61.728 62.300 -0.501 0.000 1.034 154 V CB -0.321 31.054 31.823 -0.746 0.000 0.824 154 V HN 0.076 nan 8.190 nan 0.000 0.439 155 F N 0.635 120.582 119.950 -0.005 0.000 2.724 155 F HA 0.493 5.020 4.527 -0.000 0.000 0.306 155 F C 1.281 177.069 175.800 -0.020 0.000 1.100 155 F CA -1.251 56.743 58.000 -0.010 0.000 1.255 155 F CB -0.025 38.972 39.000 -0.005 0.000 1.072 155 F HN -0.008 nan 8.300 nan 0.000 0.589 156 R N 1.424 121.987 120.500 0.104 0.000 2.504 156 R HA 0.288 4.628 4.340 -0.000 0.000 0.291 156 R C 0.463 176.792 176.300 0.049 0.000 0.974 156 R CA 0.950 57.081 56.100 0.052 0.000 1.077 156 R CB 0.351 30.658 30.300 0.011 0.000 0.926 156 R HN 0.236 nan 8.270 nan 0.000 0.407 157 A N 4.004 126.848 122.820 0.040 0.000 2.736 157 A HA 0.188 4.508 4.320 -0.000 0.000 0.222 157 A C -0.835 176.762 177.584 0.022 0.000 1.267 157 A CA -0.182 51.874 52.037 0.032 0.000 1.026 157 A CB 0.800 19.824 19.000 0.040 0.000 1.281 157 A HN 0.465 nan 8.150 nan 0.000 0.577 158 V N 0.233 120.160 119.914 0.022 0.000 2.971 158 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 158 V C -1.871 174.241 176.094 0.031 0.000 1.130 158 V CA -0.698 61.619 62.300 0.028 0.000 0.964 158 V CB 2.025 33.871 31.823 0.037 0.000 1.029 158 V HN 0.312 nan 8.190 nan 0.000 0.427 159 D N 5.199 125.618 120.400 0.032 0.000 2.264 159 D HA 0.375 5.015 4.640 -0.000 0.000 0.250 159 D C -1.864 174.465 176.300 0.050 0.000 1.113 159 D CA -1.709 52.311 54.000 0.033 0.000 0.871 159 D CB 2.466 43.279 40.800 0.021 0.000 1.167 159 D HN 0.300 nan 8.370 nan 0.000 0.447 160 P HA -0.151 nan 4.420 nan 0.000 0.218 160 P C 0.701 178.037 177.300 0.061 0.000 1.146 160 P CA 1.453 64.600 63.100 0.078 0.000 0.820 160 P CB 0.258 32.015 31.700 0.095 0.000 0.778 161 K N -1.129 119.304 120.400 0.055 0.000 2.486 161 K HA -0.027 4.293 4.320 -0.000 0.000 0.194 161 K C 0.385 177.019 176.600 0.055 0.000 1.033 161 K CA 0.733 57.060 56.287 0.067 0.000 1.004 161 K CB -0.131 32.381 32.500 0.020 0.000 0.798 161 K HN 0.194 nan 8.250 nan 0.000 0.495 162 D N 0.728 121.160 120.400 0.053 0.000 2.463 162 D HA 0.067 4.707 4.640 -0.000 0.000 0.224 162 D C -0.521 175.848 176.300 0.115 0.000 1.174 162 D CA 0.146 54.179 54.000 0.054 0.000 0.829 162 D CB 0.729 41.550 40.800 0.034 0.000 0.993 162 D HN -0.160 nan 8.370 nan 0.000 0.497 163 V N 0.820 120.814 119.914 0.134 0.000 2.555 163 V HA 0.468 4.588 4.120 -0.000 0.000 0.302 163 V C -0.027 176.150 176.094 0.137 0.000 1.038 163 V CA -0.764 61.612 62.300 0.127 0.000 0.887 163 V CB 2.736 34.595 31.823 0.059 0.000 0.991 163 V HN -0.222 nan 8.190 nan 0.000 0.434 164 V N 5.674 125.686 119.914 0.163 0.000 2.623 164 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 164 V C -0.558 175.649 176.094 0.188 0.000 1.054 164 V CA -0.498 61.894 62.300 0.154 0.000 0.882 164 V CB 1.963 33.920 31.823 0.223 0.000 1.002 164 V HN 0.642 nan 8.190 nan 0.000 0.424 165 L N 4.793 126.100 121.223 0.140 0.000 2.309 165 L HA 0.737 5.077 4.340 -0.000 0.000 0.282 165 L C -0.805 176.204 176.870 0.232 0.000 1.036 165 L CA -0.669 54.282 54.840 0.186 0.000 0.806 165 L CB 1.929 44.033 42.059 0.074 0.000 1.220 165 L HN 0.398 nan 8.230 nan 0.000 0.429 166 V N 1.785 121.834 119.914 0.225 0.000 2.577 166 V HA 0.607 4.727 4.120 -0.000 0.000 0.303 166 V C 0.573 176.744 176.094 0.128 0.000 1.042 166 V CA 0.030 62.438 62.300 0.180 0.000 0.872 166 V CB 1.379 33.267 31.823 0.108 0.000 0.998 166 V HN 0.977 nan 8.190 nan 0.000 0.423 167 G N 3.735 112.600 108.800 0.109 0.000 2.157 167 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.239 167 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.239 167 G C 0.068 175.001 174.900 0.055 0.000 0.982 167 G CA -0.052 45.088 45.100 0.067 0.000 0.650 167 G HN 0.790 nan 8.290 nan 0.000 0.527 168 V N 1.457 121.416 119.914 0.074 0.000 2.655 168 V HA 0.416 4.536 4.120 -0.000 0.000 0.300 168 V C 1.501 177.603 176.094 0.013 0.000 1.044 168 V CA 1.299 63.624 62.300 0.042 0.000 1.095 168 V CB 1.175 33.031 31.823 0.056 0.000 0.952 168 V HN 0.688 nan 8.190 nan 0.000 0.485 169 R N 1.815 122.295 120.500 -0.033 0.000 2.519 169 R HA 0.319 4.659 4.340 -0.000 0.000 0.375 169 R C 0.031 176.313 176.300 -0.031 0.000 0.926 169 R CA -0.096 55.991 56.100 -0.023 0.000 1.166 169 R CB 0.676 30.961 30.300 -0.025 0.000 1.626 169 R HN 0.530 nan 8.270 nan 0.000 0.529 170 S N 1.164 116.837 115.700 -0.046 0.000 2.720 170 S HA 0.591 5.061 4.470 -0.000 0.000 0.278 170 S C -1.356 173.301 174.600 0.095 0.000 1.172 170 S CA -0.588 57.624 58.200 0.019 0.000 1.019 170 S CB 0.954 64.162 63.200 0.015 0.000 1.049 170 S HN 0.271 nan 8.310 nan 0.000 0.483 171 L N 3.265 124.539 121.223 0.086 0.000 2.409 171 L HA 0.627 4.967 4.340 -0.000 0.000 0.262 171 L C -0.777 176.140 176.870 0.078 0.000 0.992 171 L CA -1.048 53.847 54.840 0.091 0.000 0.817 171 L CB 2.129 44.218 42.059 0.049 0.000 1.350 171 L HN 0.528 nan 8.230 nan 0.000 0.411 172 D N 1.712 122.161 120.400 0.081 0.000 2.253 172 D HA 0.219 4.859 4.640 -0.000 0.000 0.249 172 D C -1.727 174.600 176.300 0.045 0.000 1.049 172 D CA -1.406 52.630 54.000 0.061 0.000 0.929 172 D CB 1.880 42.717 40.800 0.060 0.000 1.176 172 D HN 0.202 nan 8.370 nan 0.000 0.437 173 P HA -0.136 nan 4.420 nan 0.000 0.215 173 P C 1.409 178.725 177.300 0.027 0.000 1.157 173 P CA 1.396 64.510 63.100 0.024 0.000 0.874 173 P CB 0.212 31.923 31.700 0.018 0.000 0.790 174 G N -0.294 108.525 108.800 0.031 0.000 2.418 174 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 174 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 174 G C 1.512 176.447 174.900 0.058 0.000 1.158 174 G CA 0.614 45.736 45.100 0.035 0.000 0.771 174 G HN 0.275 nan 8.290 nan 0.000 0.545 175 E N 0.409 120.652 120.200 0.072 0.000 2.058 175 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 175 E C 2.572 179.218 176.600 0.076 0.000 0.997 175 E CA 1.073 57.543 56.400 0.116 0.000 0.801 175 E CB -0.079 29.688 29.700 0.112 0.000 0.746 175 E HN 0.407 nan 8.360 nan 0.000 0.450 176 K N 0.422 120.842 120.400 0.033 0.000 2.032 176 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 176 K C 2.255 178.852 176.600 -0.005 0.000 1.048 176 K CA 1.119 57.403 56.287 -0.005 0.000 0.927 176 K CB -0.164 32.332 32.500 -0.007 0.000 0.712 176 K HN 0.040 nan 8.250 nan 0.000 0.441 177 R N 0.878 121.389 120.500 0.017 0.000 2.082 177 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 177 R C 2.479 178.803 176.300 0.039 0.000 1.136 177 R CA 1.408 57.519 56.100 0.019 0.000 0.935 177 R CB -0.579 29.735 30.300 0.022 0.000 0.842 177 R HN 0.164 nan 8.270 nan 0.000 0.430 178 L N 0.770 122.049 121.223 0.093 0.000 2.042 178 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 178 L C 2.508 179.479 176.870 0.168 0.000 1.076 178 L CA 1.277 56.229 54.840 0.187 0.000 0.749 178 L CB -0.520 41.722 42.059 0.306 0.000 0.893 178 L HN 0.236 nan 8.230 nan 0.000 0.432 179 L N -0.447 120.765 121.223 -0.018 0.000 2.017 179 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 179 L C 2.735 179.492 176.870 -0.188 0.000 1.073 179 L CA 1.458 56.093 54.840 -0.341 0.000 0.745 179 L CB -0.434 41.399 42.059 -0.377 0.000 0.894 179 L HN 0.214 nan 8.230 nan 0.000 0.432 180 K N -0.198 120.142 120.400 -0.099 0.000 2.025 180 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 180 K C 2.022 178.598 176.600 -0.040 0.000 1.049 180 K CA 1.306 57.549 56.287 -0.073 0.000 0.933 180 K CB -0.103 32.365 32.500 -0.052 0.000 0.714 180 K HN 0.335 nan 8.250 nan 0.000 0.438 181 E N 0.502 120.697 120.200 -0.008 0.000 2.058 181 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 181 E C 1.911 178.522 176.600 0.018 0.000 0.997 181 E CA 1.264 57.671 56.400 0.012 0.000 0.801 181 E CB -0.088 29.632 29.700 0.033 0.000 0.746 181 E HN 0.316 nan 8.360 nan 0.000 0.450 182 A N 0.052 122.894 122.820 0.037 0.000 2.119 182 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 182 A C 1.758 179.341 177.584 -0.001 0.000 1.153 182 A CA 1.076 53.144 52.037 0.051 0.000 0.692 182 A CB -0.439 18.653 19.000 0.154 0.000 0.799 182 A HN 0.386 nan 8.150 nan 0.000 0.458 183 G N -1.204 107.569 108.800 -0.044 0.000 2.182 183 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.248 183 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.248 183 G C 0.067 174.927 174.900 -0.067 0.000 1.042 183 G CA 0.131 45.203 45.100 -0.047 0.000 0.775 183 G HN 0.785 nan 8.290 nan 0.000 0.501 184 V N 0.512 120.335 119.914 -0.150 0.000 2.555 184 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 184 V C 1.210 177.181 176.094 -0.204 0.000 1.044 184 V CA -0.368 61.820 62.300 -0.187 0.000 1.026 184 V CB 1.263 32.850 31.823 -0.393 0.000 0.981 184 V HN 0.561 nan 8.190 nan 0.000 0.480 185 R N 4.844 125.230 120.500 -0.191 0.000 2.370 185 R HA 0.335 4.675 4.340 -0.000 0.000 0.309 185 R C -1.065 175.044 176.300 -0.320 0.000 1.059 185 R CA 0.247 56.143 56.100 -0.340 0.000 0.981 185 R CB 0.288 30.260 30.300 -0.548 0.000 0.972 185 R HN 0.480 nan 8.270 nan 0.000 0.437 186 V N 6.762 126.442 119.914 -0.390 0.000 2.487 186 V HA 0.344 4.464 4.120 -0.000 0.000 0.298 186 V C -1.084 174.781 176.094 -0.382 0.000 1.028 186 V CA -0.708 61.421 62.300 -0.284 0.000 0.860 186 V CB 1.457 33.162 31.823 -0.196 0.000 0.991 186 V HN 0.637 nan 8.190 nan 0.000 0.427 187 Y N 2.983 123.268 120.300 -0.025 0.000 2.587 187 Y HA 0.459 5.009 4.550 -0.000 0.000 0.328 187 Y C 1.097 177.006 175.900 0.014 0.000 0.980 187 Y CA -0.616 57.482 58.100 -0.004 0.000 1.272 187 Y CB 1.514 39.971 38.460 -0.004 0.000 1.094 187 Y HN 0.799 nan 8.280 nan 0.000 0.503 188 T N -1.276 113.353 114.554 0.125 0.000 2.770 188 T HA 0.119 4.469 4.350 -0.000 0.000 0.281 188 T C 1.431 176.202 174.700 0.119 0.000 0.981 188 T CA -0.789 61.371 62.100 0.101 0.000 0.955 188 T CB 0.716 69.628 68.868 0.074 0.000 1.060 188 T HN 0.454 nan 8.240 nan 0.000 0.531 189 M N 0.379 120.032 119.600 0.089 0.000 2.446 189 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 189 M C 2.067 178.412 176.300 0.075 0.000 1.066 189 M CA 1.295 56.636 55.300 0.068 0.000 1.087 189 M CB -1.742 30.885 32.600 0.046 0.000 1.406 189 M HN 0.828 nan 8.290 nan 0.000 0.459 190 H N 0.574 119.661 119.070 0.029 0.000 2.326 190 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 190 H C 1.339 176.691 175.328 0.040 0.000 1.081 190 H CA 1.884 57.947 56.048 0.026 0.000 1.334 190 H CB 0.327 30.098 29.762 0.016 0.000 1.385 190 H HN 0.261 nan 8.280 nan 0.000 0.504 191 E N 0.173 120.451 120.200 0.129 0.000 2.106 191 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 191 E C 2.607 179.233 176.600 0.044 0.000 0.984 191 E CA 0.931 57.400 56.400 0.115 0.000 0.806 191 E CB -0.135 29.728 29.700 0.271 0.000 0.750 191 E HN 0.224 nan 8.360 nan 0.000 0.458 192 V N 1.603 121.543 119.914 0.045 0.000 2.295 192 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 192 V C 1.583 177.655 176.094 -0.036 0.000 1.049 192 V CA 2.070 64.370 62.300 0.001 0.000 1.024 192 V CB -0.457 31.372 31.823 0.010 0.000 0.648 192 V HN 0.250 nan 8.190 nan 0.000 0.447 193 D N -0.577 119.785 120.400 -0.062 0.000 2.117 193 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 193 D C 2.358 178.592 176.300 -0.110 0.000 0.987 193 D CA 1.171 55.120 54.000 -0.084 0.000 0.829 193 D CB -0.195 40.543 40.800 -0.103 0.000 0.961 193 D HN 0.312 nan 8.370 nan 0.000 0.460 194 R N -0.036 120.361 120.500 -0.170 0.000 2.062 194 R HA 0.037 4.377 4.340 -0.000 0.000 0.229 194 R C 2.328 178.590 176.300 -0.063 0.000 1.128 194 R CA 0.681 56.693 56.100 -0.146 0.000 0.960 194 R CB 0.000 30.173 30.300 -0.212 0.000 0.855 194 R HN 0.177 nan 8.270 nan 0.000 0.432 195 L N -1.177 120.023 121.223 -0.038 0.000 2.298 195 L HA 0.277 4.617 4.340 -0.000 0.000 0.209 195 L C 0.764 177.615 176.870 -0.031 0.000 1.084 195 L CA 0.321 55.150 54.840 -0.018 0.000 0.816 195 L CB 0.122 42.186 42.059 0.009 0.000 0.967 195 L HN 0.386 nan 8.230 nan 0.000 0.460 196 G N -0.451 108.325 108.800 -0.040 0.000 2.785 196 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 196 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 196 G C 0.175 175.039 174.900 -0.060 0.000 1.155 196 G CA -0.454 44.622 45.100 -0.040 0.000 0.760 196 G HN -0.214 nan 8.290 nan 0.000 0.624 197 V N 1.898 121.779 119.914 -0.056 0.000 2.392 197 V HA -0.137 3.983 4.120 -0.000 0.000 0.249 197 V C 3.317 179.364 176.094 -0.078 0.000 1.059 197 V CA 3.382 65.638 62.300 -0.075 0.000 1.051 197 V CB -1.210 30.581 31.823 -0.053 0.000 0.658 197 V HN 1.720 nan 8.190 nan 0.000 0.455 198 A N 0.165 122.954 122.820 -0.053 0.000 1.883 198 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 198 A C 2.423 179.974 177.584 -0.056 0.000 1.186 198 A CA 2.292 54.303 52.037 -0.044 0.000 0.624 198 A CB -0.570 18.415 19.000 -0.026 0.000 0.822 198 A HN 0.506 nan 8.150 nan 0.000 0.444 199 R N -0.430 120.034 120.500 -0.059 0.000 2.075 199 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 199 R C 1.982 178.213 176.300 -0.114 0.000 1.126 199 R CA 1.521 57.585 56.100 -0.060 0.000 0.963 199 R CB -0.371 29.906 30.300 -0.039 0.000 0.858 199 R HN 0.549 nan 8.270 nan 0.000 0.435 200 I N 0.799 121.253 120.570 -0.193 0.000 2.226 200 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 200 I C 2.542 178.462 176.117 -0.327 0.000 1.100 200 I CA 1.276 62.327 61.300 -0.416 0.000 1.374 200 I CB -0.395 37.297 38.000 -0.514 0.000 1.057 200 I HN 0.313 nan 8.210 nan 0.000 0.413 201 A N 0.521 123.230 122.820 -0.185 0.000 1.902 201 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 201 A C 2.232 179.776 177.584 -0.067 0.000 1.181 201 A CA 1.529 53.501 52.037 -0.109 0.000 0.623 201 A CB -0.449 18.510 19.000 -0.068 0.000 0.818 201 A HN 0.373 nan 8.150 nan 0.000 0.443 202 E N 0.135 120.301 120.200 -0.057 0.000 2.051 202 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 202 E C 1.879 178.479 176.600 -0.001 0.000 0.991 202 E CA 1.483 57.870 56.400 -0.020 0.000 0.799 202 E CB -0.472 29.219 29.700 -0.016 0.000 0.748 202 E HN 0.777 nan 8.360 nan 0.000 0.449 203 E N 0.530 120.718 120.200 -0.021 0.000 2.153 203 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 203 E C 2.240 178.898 176.600 0.097 0.000 0.988 203 E CA 0.736 57.163 56.400 0.045 0.000 0.811 203 E CB 0.075 29.811 29.700 0.061 0.000 0.746 203 E HN 0.016 nan 8.360 nan 0.000 0.466 204 V N 1.383 121.312 119.914 0.026 0.000 2.295 204 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 204 V C 2.285 178.456 176.094 0.128 0.000 1.049 204 V CA 1.466 63.827 62.300 0.102 0.000 1.024 204 V CB -0.379 31.464 31.823 0.032 0.000 0.648 204 V HN 0.280 nan 8.190 nan 0.000 0.447 205 L N -0.278 120.990 121.223 0.074 0.000 2.083 205 L HA -0.208 4.131 4.340 -0.000 0.000 0.209 205 L C 2.570 179.487 176.870 0.079 0.000 1.083 205 L CA 1.696 56.578 54.840 0.069 0.000 0.752 205 L CB -0.565 41.519 42.059 0.042 0.000 0.899 205 L HN 0.293 nan 8.230 nan 0.000 0.433 206 K N -0.171 120.282 120.400 0.089 0.000 2.025 206 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 206 K C 2.187 178.856 176.600 0.115 0.000 1.049 206 K CA 1.502 57.841 56.287 0.087 0.000 0.933 206 K CB -0.299 32.253 32.500 0.088 0.000 0.714 206 K HN 0.210 nan 8.250 nan 0.000 0.438 207 H N -0.428 118.679 119.070 0.062 0.000 2.422 207 H HA 0.038 4.594 4.556 -0.000 0.000 0.298 207 H C 0.503 175.865 175.328 0.056 0.000 1.098 207 H CA 1.785 57.872 56.048 0.066 0.000 1.315 207 H CB 0.147 29.966 29.762 0.096 0.000 1.382 207 H HN 0.164 nan 8.280 nan 0.000 0.523 208 L N 2.022 123.292 121.223 0.077 0.000 3.062 208 L HA 0.160 4.500 4.340 -0.000 0.000 0.255 208 L C 0.131 177.015 176.870 0.023 0.000 1.274 208 L CA -0.458 54.396 54.840 0.023 0.000 1.047 208 L CB 0.015 42.128 42.059 0.091 0.000 1.402 208 L HN 0.330 nan 8.230 nan 0.000 0.550 209 Q N 0.221 120.030 119.800 0.014 0.000 2.349 209 Q HA 0.176 4.516 4.340 -0.000 0.000 0.287 209 Q C 1.061 177.067 176.000 0.011 0.000 1.044 209 Q CA 0.665 56.479 55.803 0.018 0.000 0.918 209 Q CB 0.450 29.198 28.738 0.016 0.000 1.242 209 Q HN 0.344 nan 8.270 nan 0.000 0.405 210 G N 1.980 110.791 108.800 0.018 0.000 2.189 210 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 210 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 210 G C -0.096 174.816 174.900 0.020 0.000 0.975 210 G CA 0.476 45.586 45.100 0.016 0.000 0.644 210 G HN 0.532 nan 8.290 nan 0.000 0.537 211 L N 1.594 122.832 121.223 0.025 0.000 2.331 211 L HA 0.544 4.884 4.340 -0.000 0.000 0.275 211 L C -1.775 175.121 176.870 0.043 0.000 1.022 211 L CA -2.521 52.337 54.840 0.031 0.000 0.812 211 L CB 1.915 43.993 42.059 0.030 0.000 1.257 211 L HN -0.104 nan 8.230 nan 0.000 0.435 212 P HA 0.232 nan 4.420 nan 0.000 0.275 212 P C -1.246 176.093 177.300 0.066 0.000 1.228 212 P CA -0.185 62.946 63.100 0.051 0.000 0.786 212 P CB 1.052 32.777 31.700 0.042 0.000 0.927 213 L N 2.564 123.831 121.223 0.073 0.000 2.329 213 L HA 0.416 4.756 4.340 -0.000 0.000 0.279 213 L C 0.630 177.555 176.870 0.093 0.000 1.014 213 L CA -0.784 54.113 54.840 0.094 0.000 0.814 213 L CB 1.499 43.611 42.059 0.089 0.000 1.257 213 L HN 0.513 nan 8.230 nan 0.000 0.424 214 H N 3.346 122.439 119.070 0.040 0.000 2.511 214 H HA 0.440 4.996 4.556 -0.000 0.000 0.328 214 H C -1.547 173.817 175.328 0.060 0.000 1.044 214 H CA -0.482 55.578 56.048 0.019 0.000 1.212 214 H CB 1.816 31.596 29.762 0.030 0.000 1.428 214 H HN 0.281 nan 8.280 nan 0.000 0.483 215 V N 4.735 124.458 119.914 -0.318 0.000 2.370 215 V HA 0.138 4.258 4.120 -0.000 0.000 0.279 215 V C 0.412 176.350 176.094 -0.260 0.000 1.029 215 V CA -0.495 61.718 62.300 -0.144 0.000 0.870 215 V CB 1.343 33.117 31.823 -0.082 0.000 0.984 215 V HN 0.764 nan 8.190 nan 0.000 0.451 216 S N 5.449 121.110 115.700 -0.065 0.000 2.520 216 S HA 0.577 5.047 4.470 -0.000 0.000 0.324 216 S C -0.856 173.581 174.600 -0.273 0.000 1.069 216 S CA -0.499 57.604 58.200 -0.161 0.000 1.121 216 S CB 0.540 63.600 63.200 -0.232 0.000 0.971 216 S HN 0.568 nan 8.310 nan 0.000 0.463 217 L N 5.583 126.647 121.223 -0.266 0.000 2.262 217 L HA 0.564 4.904 4.340 -0.000 0.000 0.288 217 L C -0.501 176.178 176.870 -0.319 0.000 1.035 217 L CA -0.155 54.540 54.840 -0.242 0.000 0.820 217 L CB 1.220 43.175 42.059 -0.173 0.000 1.204 217 L HN 0.524 nan 8.230 nan 0.000 0.424 218 D N 3.782 124.002 120.400 -0.300 0.000 2.249 218 D HA 0.291 4.931 4.640 -0.000 0.000 0.246 218 D C 0.875 177.091 176.300 -0.140 0.000 1.114 218 D CA 0.276 54.106 54.000 -0.283 0.000 0.854 218 D CB 2.258 42.966 40.800 -0.154 0.000 1.132 218 D HN 0.731 nan 8.370 nan 0.000 0.461 219 A N 4.006 126.750 122.820 -0.126 0.000 2.032 219 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 219 A C 1.498 179.063 177.584 -0.032 0.000 1.165 219 A CA 1.856 53.849 52.037 -0.074 0.000 0.645 219 A CB -0.347 18.615 19.000 -0.063 0.000 0.807 219 A HN 0.710 nan 8.150 nan 0.000 0.453 220 D N -0.462 119.935 120.400 -0.005 0.000 2.378 220 D HA -0.056 4.584 4.640 -0.000 0.000 0.227 220 D C 1.326 177.635 176.300 0.015 0.000 1.012 220 D CA 0.891 54.910 54.000 0.031 0.000 0.905 220 D CB -0.672 40.191 40.800 0.105 0.000 0.895 220 D HN 0.198 nan 8.370 nan 0.000 0.532 221 V N -0.054 119.860 119.914 -0.000 0.000 2.667 221 V HA 0.023 4.143 4.120 -0.000 0.000 0.252 221 V C 1.051 177.139 176.094 -0.009 0.000 1.065 221 V CA 0.509 62.806 62.300 -0.005 0.000 1.083 221 V CB -0.298 31.521 31.823 -0.008 0.000 0.692 221 V HN 0.188 nan 8.190 nan 0.000 0.468 222 L N 1.053 122.270 121.223 -0.011 0.000 2.417 222 L HA 0.242 4.582 4.340 -0.000 0.000 0.268 222 L C 0.300 177.177 176.870 0.012 0.000 1.158 222 L CA -0.129 54.712 54.840 0.000 0.000 0.819 222 L CB 0.244 42.304 42.059 0.003 0.000 1.112 222 L HN 0.180 nan 8.230 nan 0.000 0.458 223 D N 2.548 122.961 120.400 0.021 0.000 2.488 223 D HA 0.003 4.643 4.640 -0.000 0.000 0.238 223 D C -1.643 174.671 176.300 0.023 0.000 1.138 223 D CA -0.797 53.216 54.000 0.021 0.000 0.873 223 D CB 1.108 41.923 40.800 0.026 0.000 1.183 223 D HN 0.225 nan 8.370 nan 0.000 0.458 224 P HA -0.152 nan 4.420 nan 0.000 0.217 224 P C 1.190 178.501 177.300 0.019 0.000 1.148 224 P CA 1.027 64.140 63.100 0.021 0.000 0.828 224 P CB 0.111 31.824 31.700 0.022 0.000 0.783 225 T N -1.830 112.735 114.554 0.018 0.000 2.977 225 T HA -0.089 4.260 4.350 -0.000 0.000 0.271 225 T C 1.403 176.113 174.700 0.017 0.000 1.105 225 T CA 0.795 62.904 62.100 0.015 0.000 1.116 225 T CB -0.445 68.431 68.868 0.014 0.000 0.878 225 T HN -0.095 nan 8.240 nan 0.000 0.509 226 L N -0.170 121.069 121.223 0.026 0.000 2.425 226 L HA 0.600 4.940 4.340 -0.000 0.000 0.215 226 L C 0.896 177.789 176.870 0.037 0.000 1.065 226 L CA 0.509 55.372 54.840 0.038 0.000 0.842 226 L CB 0.219 42.317 42.059 0.066 0.000 1.033 226 L HN 0.146 nan 8.230 nan 0.000 0.474 227 A N -0.081 122.756 122.820 0.028 0.000 3.030 227 A HA 0.539 4.859 4.320 -0.000 0.000 0.335 227 A C -2.062 175.531 177.584 0.015 0.000 1.089 227 A CA -0.744 51.306 52.037 0.021 0.000 0.807 227 A CB 0.047 19.056 19.000 0.016 0.000 1.099 227 A HN 0.107 nan 8.150 nan 0.000 0.474 228 P HA -0.055 nan 4.420 nan 0.000 0.222 228 P C 1.121 178.425 177.300 0.007 0.000 1.153 228 P CA 1.141 64.247 63.100 0.011 0.000 0.798 228 P CB 0.104 31.809 31.700 0.008 0.000 0.796 229 G N 1.397 110.199 108.800 0.003 0.000 3.180 229 G HA2 0.324 4.284 3.960 -0.000 0.000 0.252 229 G HA3 0.324 4.284 3.960 -0.000 0.000 0.252 229 G C 0.201 175.097 174.900 -0.008 0.000 0.871 229 G CA -0.066 45.033 45.100 -0.003 0.000 1.979 229 G HN 0.305 nan 8.290 nan 0.000 0.624 230 V N -2.414 117.499 119.914 -0.001 0.000 2.925 230 V HA 0.836 4.956 4.120 -0.000 0.000 0.311 230 V C 1.071 177.166 176.094 0.002 0.000 1.104 230 V CA -0.166 62.132 62.300 -0.003 0.000 0.954 230 V CB 1.444 33.275 31.823 0.014 0.000 1.022 230 V HN 0.211 nan 8.190 nan 0.000 0.427 231 G N 2.116 110.907 108.800 -0.015 0.000 2.418 231 G HA2 0.019 3.979 3.960 -0.000 0.000 0.217 231 G HA3 0.019 3.979 3.960 -0.000 0.000 0.217 231 G C 0.653 175.561 174.900 0.012 0.000 1.158 231 G CA 1.279 46.368 45.100 -0.019 0.000 0.771 231 G HN 0.918 nan 8.290 nan 0.000 0.545 232 T N 2.922 117.502 114.554 0.043 0.000 3.331 232 T HA 0.405 4.755 4.350 -0.000 0.000 0.381 232 T C -2.705 172.097 174.700 0.170 0.000 1.656 232 T CA -0.981 61.180 62.100 0.102 0.000 1.453 232 T CB 2.015 70.927 68.868 0.073 0.000 1.066 232 T HN 0.102 nan 8.240 nan 0.000 0.655 233 P HA 0.338 nan 4.420 nan 0.000 0.271 233 P C -0.814 176.534 177.300 0.079 0.000 1.216 233 P CA -0.282 62.866 63.100 0.080 0.000 0.776 233 P CB 1.175 32.905 31.700 0.049 0.000 0.881 234 V N 4.846 124.790 119.914 0.049 0.000 2.569 234 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 234 V C -2.031 174.070 176.094 0.013 0.000 1.044 234 V CA -2.018 60.298 62.300 0.026 0.000 0.874 234 V CB 1.876 33.684 31.823 -0.025 0.000 1.002 234 V HN 0.560 nan 8.190 nan 0.000 0.424 235 P HA 0.206 nan 4.420 nan 0.000 0.270 235 P C 0.649 177.956 177.300 0.012 0.000 1.223 235 P CA 0.938 64.048 63.100 0.016 0.000 0.785 235 P CB 0.887 32.598 31.700 0.019 0.000 0.923 236 G N 0.232 109.040 108.800 0.014 0.000 2.248 236 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.263 236 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.263 236 G C 0.397 175.304 174.900 0.011 0.000 1.082 236 G CA -0.223 44.885 45.100 0.014 0.000 0.863 236 G HN 0.875 nan 8.290 nan 0.000 0.495 237 G N -1.274 107.532 108.800 0.010 0.000 2.583 237 G HA2 0.714 4.674 3.960 -0.000 0.000 0.280 237 G HA3 0.714 4.674 3.960 -0.000 0.000 0.280 237 G C 0.493 175.400 174.900 0.012 0.000 1.376 237 G CA -1.164 43.941 45.100 0.008 0.000 1.043 237 G HN 0.645 nan 8.290 nan 0.000 0.538 238 L N 0.657 121.885 121.223 0.008 0.000 2.439 238 L HA 0.275 4.615 4.340 -0.000 0.000 0.269 238 L C 1.401 178.287 176.870 0.025 0.000 1.179 238 L CA -0.534 54.311 54.840 0.008 0.000 0.828 238 L CB 0.920 42.972 42.059 -0.011 0.000 1.106 238 L HN 0.702 nan 8.230 nan 0.000 0.467 239 T N -1.783 112.794 114.554 0.038 0.000 2.847 239 T HA 0.066 4.416 4.350 -0.000 0.000 0.279 239 T C 0.866 175.636 174.700 0.118 0.000 0.984 239 T CA -0.349 61.800 62.100 0.081 0.000 0.988 239 T CB 0.719 69.636 68.868 0.082 0.000 1.040 239 T HN 0.529 nan 8.240 nan 0.000 0.528 240 Y N 1.466 121.790 120.300 0.041 0.000 2.128 240 Y HA -0.149 4.401 4.550 -0.000 0.000 0.284 240 Y C 2.774 178.768 175.900 0.157 0.000 1.154 240 Y CA 1.627 59.783 58.100 0.093 0.000 1.149 240 Y CB -0.198 38.320 38.460 0.097 0.000 0.976 240 Y HN 0.613 nan 8.280 nan 0.000 0.505 241 R N 0.143 120.790 120.500 0.244 0.000 2.081 241 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 241 R C 2.249 178.575 176.300 0.044 0.000 1.131 241 R CA 1.794 57.974 56.100 0.132 0.000 0.960 241 R CB -0.297 30.088 30.300 0.142 0.000 0.856 241 R HN 0.495 nan 8.270 nan 0.000 0.436 242 E N 0.381 120.598 120.200 0.029 0.000 2.051 242 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 242 E C 2.073 178.644 176.600 -0.048 0.000 0.991 242 E CA 1.219 57.616 56.400 -0.006 0.000 0.799 242 E CB -0.120 29.577 29.700 -0.005 0.000 0.748 242 E HN 0.369 nan 8.360 nan 0.000 0.449 243 A N 1.278 124.043 122.820 -0.091 0.000 1.902 243 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 243 A C 1.904 179.336 177.584 -0.253 0.000 1.181 243 A CA 1.420 53.350 52.037 -0.179 0.000 0.623 243 A CB -0.682 18.178 19.000 -0.235 0.000 0.818 243 A HN 0.283 nan 8.150 nan 0.000 0.443 244 H N -1.268 117.673 119.070 -0.215 0.000 2.357 244 H HA -0.087 4.469 4.556 -0.000 0.000 0.301 244 H C 2.112 177.370 175.328 -0.116 0.000 1.082 244 H CA 1.769 57.693 56.048 -0.206 0.000 1.342 244 H CB -0.303 29.279 29.762 -0.301 0.000 1.389 244 H HN 0.434 nan 8.280 nan 0.000 0.511 245 L N 0.933 122.167 121.223 0.017 0.000 2.046 245 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 245 L C 2.393 179.250 176.870 -0.021 0.000 1.077 245 L CA 1.129 55.970 54.840 0.003 0.000 0.747 245 L CB -0.751 41.307 42.059 -0.001 0.000 0.896 245 L HN 0.110 nan 8.230 nan 0.000 0.432 246 L N -0.977 120.219 121.223 -0.045 0.000 2.017 246 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 246 L C 2.326 179.169 176.870 -0.045 0.000 1.073 246 L CA 1.918 56.727 54.840 -0.051 0.000 0.745 246 L CB -0.554 41.466 42.059 -0.064 0.000 0.894 246 L HN 0.264 nan 8.230 nan 0.000 0.432 247 M N -0.700 118.862 119.600 -0.063 0.000 2.117 247 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 247 M C 2.161 178.449 176.300 -0.020 0.000 1.065 247 M CA 1.586 56.854 55.300 -0.053 0.000 1.114 247 M CB -1.215 31.329 32.600 -0.092 0.000 1.361 247 M HN 0.381 nan 8.290 nan 0.000 0.408 248 E N 0.229 120.426 120.200 -0.005 0.000 2.106 248 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 248 E C 2.078 178.680 176.600 0.004 0.000 0.984 248 E CA 0.986 57.391 56.400 0.008 0.000 0.806 248 E CB -0.113 29.599 29.700 0.019 0.000 0.750 248 E HN 0.475 nan 8.360 nan 0.000 0.458 249 I N 0.880 121.448 120.570 -0.003 0.000 2.439 249 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 249 I C 2.197 178.315 176.117 0.003 0.000 1.139 249 I CA 0.757 62.055 61.300 -0.003 0.000 1.438 249 I CB -0.076 37.916 38.000 -0.013 0.000 1.085 249 I HN 0.107 nan 8.210 nan 0.000 0.427 250 L N 0.463 121.687 121.223 0.002 0.000 2.093 250 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 250 L C 2.842 179.727 176.870 0.025 0.000 1.085 250 L CA 1.080 55.930 54.840 0.016 0.000 0.755 250 L CB -0.659 41.409 42.059 0.015 0.000 0.904 250 L HN 0.212 nan 8.230 nan 0.000 0.435 251 A N 0.115 122.945 122.820 0.017 0.000 1.898 251 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 251 A C 2.130 179.728 177.584 0.024 0.000 1.181 251 A CA 1.448 53.497 52.037 0.021 0.000 0.620 251 A CB -0.395 18.611 19.000 0.011 0.000 0.819 251 A HN 0.435 nan 8.150 nan 0.000 0.442 252 E N 0.420 120.629 120.200 0.016 0.000 2.160 252 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 252 E C 2.241 178.851 176.600 0.018 0.000 0.991 252 E CA 1.362 57.770 56.400 0.012 0.000 0.810 252 E CB -0.236 29.467 29.700 0.005 0.000 0.742 252 E HN 0.815 nan 8.360 nan 0.000 0.466 253 S N -0.188 115.526 115.700 0.024 0.000 2.419 253 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 253 S C 1.864 176.486 174.600 0.036 0.000 1.016 253 S CA 0.872 59.090 58.200 0.029 0.000 0.974 253 S CB -0.337 62.885 63.200 0.035 0.000 0.786 253 S HN 0.414 nan 8.310 nan 0.000 0.492 254 G N 1.423 110.249 108.800 0.044 0.000 2.155 254 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 254 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 254 G C 0.825 175.767 174.900 0.070 0.000 0.983 254 G CA 0.532 45.665 45.100 0.055 0.000 0.676 254 G HN 0.584 nan 8.290 nan 0.000 0.528 255 R N -0.809 119.733 120.500 0.071 0.000 2.334 255 R HA 0.268 4.608 4.340 -0.000 0.000 0.212 255 R C 0.825 177.182 176.300 0.095 0.000 0.897 255 R CA 0.097 56.242 56.100 0.075 0.000 1.056 255 R CB 0.791 31.127 30.300 0.060 0.000 1.046 255 R HN 0.319 nan 8.270 nan 0.000 0.513 256 V N 2.951 122.939 119.914 0.124 0.000 2.479 256 V HA -0.065 4.055 4.120 -0.000 0.000 0.281 256 V C 1.190 177.429 176.094 0.241 0.000 1.031 256 V CA 0.500 62.898 62.300 0.163 0.000 1.038 256 V CB 1.199 33.138 31.823 0.194 0.000 0.981 256 V HN 0.395 nan 8.190 nan 0.000 0.478 257 Q N 3.572 123.399 119.800 0.045 0.000 2.316 257 Q HA 0.287 4.627 4.340 -0.000 0.000 0.235 257 Q C 0.389 175.873 176.000 -0.861 0.000 0.863 257 Q CA 0.214 55.923 55.803 -0.157 0.000 0.939 257 Q CB 0.886 29.579 28.738 -0.074 0.000 1.108 257 Q HN 0.721 nan 8.270 nan 0.000 0.522 258 S N -0.120 115.093 115.700 -0.812 0.000 2.570 258 S HA 0.730 5.200 4.470 -0.000 0.000 0.270 258 S C -1.531 172.682 174.600 -0.646 0.000 1.149 258 S CA -0.962 56.657 58.200 -0.969 0.000 0.837 258 S CB 2.013 65.008 63.200 -0.343 0.000 1.124 258 S HN 0.301 nan 8.310 nan 0.000 0.465 259 L N 0.642 121.603 121.223 -0.438 0.000 2.472 259 L HA 0.754 5.094 4.340 -0.000 0.000 0.260 259 L C -2.233 174.526 176.870 -0.184 0.000 0.963 259 L CA -0.205 54.474 54.840 -0.269 0.000 0.829 259 L CB 2.150 44.242 42.059 0.055 0.000 1.348 259 L HN 0.808 nan 8.230 nan 0.000 0.408 260 D N 5.078 125.361 120.400 -0.196 0.000 2.256 260 D HA 0.532 5.172 4.640 -0.000 0.000 0.246 260 D C -0.871 175.334 176.300 -0.159 0.000 1.042 260 D CA 0.113 54.045 54.000 -0.114 0.000 0.841 260 D CB 2.581 43.340 40.800 -0.067 0.000 1.223 260 D HN 0.504 nan 8.370 nan 0.000 0.470 261 L N 2.255 123.394 121.223 -0.141 0.000 2.366 261 L HA 0.376 4.716 4.340 -0.000 0.000 0.266 261 L C -0.006 176.759 176.870 -0.175 0.000 1.010 261 L CA -0.865 53.884 54.840 -0.152 0.000 0.879 261 L CB 1.291 43.288 42.059 -0.102 0.000 1.228 261 L HN 0.161 nan 8.230 nan 0.000 0.439 262 V N -0.981 118.775 119.914 -0.264 0.000 3.158 262 V HA 0.633 4.753 4.120 -0.000 0.000 0.315 262 V C 0.406 176.357 176.094 -0.238 0.000 1.148 262 V CA -0.581 61.551 62.300 -0.281 0.000 1.042 262 V CB 1.910 33.451 31.823 -0.471 0.000 1.101 262 V HN 0.737 nan 8.190 nan 0.000 0.448 263 E N -1.128 118.960 120.200 -0.186 0.000 3.170 263 E HA -0.159 4.191 4.350 -0.000 0.000 0.284 263 E C 0.016 176.560 176.600 -0.092 0.000 0.967 263 E CA 0.948 57.267 56.400 -0.135 0.000 0.919 263 E CB -1.732 27.890 29.700 -0.131 0.000 1.469 263 E HN 0.737 nan 8.360 nan 0.000 0.444 264 V N 1.966 121.830 119.914 -0.083 0.000 2.508 264 V HA 0.149 4.269 4.120 -0.000 0.000 0.281 264 V C 0.798 176.867 176.094 -0.042 0.000 1.041 264 V CA -0.041 62.227 62.300 -0.053 0.000 1.016 264 V CB 1.176 32.973 31.823 -0.044 0.000 0.984 264 V HN 0.133 nan 8.190 nan 0.000 0.478 265 N N 7.620 126.301 118.700 -0.031 0.000 2.696 265 N HA 0.335 5.075 4.740 -0.000 0.000 0.246 265 N C -1.510 173.991 175.510 -0.015 0.000 1.057 265 N CA -2.034 51.001 53.050 -0.026 0.000 0.867 265 N CB 2.260 40.730 38.487 -0.029 0.000 1.141 265 N HN 0.264 nan 8.380 nan 0.000 0.517 266 P HA -0.107 nan 4.420 nan 0.000 0.221 266 P C 1.407 178.702 177.300 -0.010 0.000 1.145 266 P CA 0.481 63.577 63.100 -0.006 0.000 0.795 266 P CB 0.683 32.383 31.700 0.001 0.000 0.775 267 I N -0.730 119.834 120.570 -0.010 0.000 2.614 267 I HA -0.116 4.054 4.170 -0.000 0.000 0.258 267 I C 2.218 178.331 176.117 -0.008 0.000 1.189 267 I CA 1.291 62.586 61.300 -0.010 0.000 1.462 267 I CB -0.743 37.252 38.000 -0.009 0.000 1.092 267 I HN -0.101 nan 8.210 nan 0.000 0.442 268 L N -1.258 119.961 121.223 -0.007 0.000 2.766 268 L HA 0.190 4.530 4.340 -0.000 0.000 0.242 268 L C 0.556 177.425 176.870 -0.003 0.000 1.136 268 L CA -0.214 54.623 54.840 -0.004 0.000 0.933 268 L CB -0.005 42.053 42.059 -0.002 0.000 1.241 268 L HN 0.037 nan 8.230 nan 0.000 0.522 269 D N 1.187 121.584 120.400 -0.005 0.000 2.411 269 D HA 0.182 4.822 4.640 -0.000 0.000 0.251 269 D C -0.298 175.999 176.300 -0.006 0.000 1.201 269 D CA -0.011 53.987 54.000 -0.004 0.000 0.996 269 D CB 0.909 41.707 40.800 -0.004 0.000 1.101 269 D HN 0.051 nan 8.370 nan 0.000 0.504 270 E N 1.146 121.343 120.200 -0.004 0.000 2.220 270 E HA 0.304 4.654 4.350 -0.000 0.000 0.256 270 E C -0.346 176.249 176.600 -0.008 0.000 0.881 270 E CA -0.697 55.699 56.400 -0.007 0.000 0.766 270 E CB 1.520 31.216 29.700 -0.005 0.000 1.187 270 E HN 0.287 nan 8.360 nan 0.000 0.419 271 R N 2.168 122.659 120.500 -0.014 0.000 3.641 271 R HA -0.251 4.089 4.340 -0.000 0.000 0.286 271 R C -0.009 176.285 176.300 -0.010 0.000 1.153 271 R CA 0.737 56.827 56.100 -0.017 0.000 0.775 271 R CB -2.417 27.874 30.300 -0.014 0.000 1.215 271 R HN 0.942 nan 8.270 nan 0.000 0.474 272 N N -0.064 118.632 118.700 -0.008 0.000 2.708 272 N HA -0.250 4.490 4.740 -0.000 0.000 0.251 272 N C 1.263 176.781 175.510 0.014 0.000 1.123 272 N CA 1.803 54.856 53.050 0.004 0.000 0.739 272 N CB -0.353 38.138 38.487 0.006 0.000 1.113 272 N HN 0.776 nan 8.380 nan 0.000 0.561 273 R N -2.495 118.012 120.500 0.011 0.000 2.148 273 R HA -0.012 4.328 4.340 -0.000 0.000 0.227 273 R C 1.404 177.722 176.300 0.030 0.000 1.103 273 R CA 1.685 57.798 56.100 0.021 0.000 0.983 273 R CB -0.625 29.683 30.300 0.014 0.000 0.874 273 R HN 0.179 nan 8.270 nan 0.000 0.451 274 T N 1.187 115.753 114.554 0.019 0.000 2.777 274 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 274 T C 2.072 176.779 174.700 0.011 0.000 1.040 274 T CA 1.372 63.481 62.100 0.015 0.000 1.141 274 T CB -0.153 68.717 68.868 0.003 0.000 0.868 274 T HN 0.493 nan 8.240 nan 0.000 0.444 275 A N 1.790 124.617 122.820 0.012 0.000 1.898 275 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 275 A C 2.173 179.770 177.584 0.022 0.000 1.181 275 A CA 1.475 53.519 52.037 0.011 0.000 0.620 275 A CB -0.502 18.512 19.000 0.024 0.000 0.819 275 A HN 0.568 nan 8.150 nan 0.000 0.442 276 E N -0.672 119.550 120.200 0.037 0.000 2.110 276 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 276 E C 2.041 178.685 176.600 0.072 0.000 0.988 276 E CA 1.167 57.599 56.400 0.053 0.000 0.804 276 E CB -0.264 29.469 29.700 0.055 0.000 0.745 276 E HN 0.478 nan 8.360 nan 0.000 0.458 277 M N 0.220 119.865 119.600 0.075 0.000 2.080 277 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 277 M C 2.311 178.620 176.300 0.016 0.000 1.068 277 M CA 1.230 56.588 55.300 0.097 0.000 1.109 277 M CB -0.615 32.035 32.600 0.083 0.000 1.342 277 M HN 0.160 nan 8.290 nan 0.000 0.405 278 L N -0.628 120.585 121.223 -0.016 0.000 2.141 278 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 278 L C 2.440 179.280 176.870 -0.049 0.000 1.094 278 L CA 0.979 55.784 54.840 -0.059 0.000 0.763 278 L CB -0.919 41.101 42.059 -0.065 0.000 0.908 278 L HN 0.036 nan 8.230 nan 0.000 0.437 279 V N -0.507 119.398 119.914 -0.014 0.000 2.358 279 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 279 V C 2.514 178.613 176.094 0.009 0.000 1.047 279 V CA 1.837 64.133 62.300 -0.008 0.000 1.035 279 V CB -1.277 30.553 31.823 0.011 0.000 0.658 279 V HN 0.565 nan 8.190 nan 0.000 0.452 280 G N -0.389 108.442 108.800 0.051 0.000 2.422 280 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 280 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 280 G C 1.580 176.537 174.900 0.094 0.000 1.146 280 G CA 0.786 45.963 45.100 0.129 0.000 0.769 280 G HN 0.467 nan 8.290 nan 0.000 0.547 281 L N 0.550 121.712 121.223 -0.102 0.000 2.093 281 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 281 L C 3.384 180.179 176.870 -0.125 0.000 1.085 281 L CA 0.869 55.555 54.840 -0.256 0.000 0.755 281 L CB -0.353 41.513 42.059 -0.321 0.000 0.904 281 L HN 0.302 nan 8.230 nan 0.000 0.435 282 A N 0.285 123.050 122.820 -0.091 0.000 1.902 282 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 282 A C 2.244 179.774 177.584 -0.090 0.000 1.181 282 A CA 1.331 53.313 52.037 -0.091 0.000 0.623 282 A CB -0.644 18.305 19.000 -0.085 0.000 0.818 282 A HN 0.352 nan 8.150 nan 0.000 0.443 283 L N -0.580 120.617 121.223 -0.043 0.000 2.046 283 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 283 L C 2.843 179.715 176.870 0.003 0.000 1.077 283 L CA 1.529 56.360 54.840 -0.015 0.000 0.747 283 L CB -0.583 41.492 42.059 0.026 0.000 0.896 283 L HN 0.317 nan 8.230 nan 0.000 0.432 284 S N 0.084 115.801 115.700 0.028 0.000 2.368 284 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 284 S C 1.855 176.452 174.600 -0.004 0.000 1.030 284 S CA 1.169 59.395 58.200 0.043 0.000 0.999 284 S CB -0.305 62.965 63.200 0.117 0.000 0.844 284 S HN 0.242 nan 8.310 nan 0.000 0.459 285 L N 0.878 122.075 121.223 -0.042 0.000 2.131 285 L HA 0.091 4.431 4.340 -0.000 0.000 0.210 285 L C 1.095 177.917 176.870 -0.080 0.000 1.092 285 L CA 1.505 56.314 54.840 -0.052 0.000 0.759 285 L CB -0.342 41.682 42.059 -0.059 0.000 0.903 285 L HN 0.191 nan 8.230 nan 0.000 0.435 286 L N -0.062 121.086 121.223 -0.125 0.000 2.728 286 L HA 0.401 4.741 4.340 -0.000 0.000 0.235 286 L C 1.422 178.322 176.870 0.050 0.000 1.197 286 L CA 0.751 55.497 54.840 -0.156 0.000 0.992 286 L CB -0.285 41.537 42.059 -0.394 0.000 1.263 286 L HN 0.384 nan 8.230 nan 0.000 0.484 287 G N -1.241 107.576 108.800 0.029 0.000 2.201 287 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.212 287 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.212 287 G C 0.623 175.545 174.900 0.036 0.000 0.994 287 G CA -0.091 45.034 45.100 0.041 0.000 0.644 287 G HN 0.305 nan 8.290 nan 0.000 0.508 288 K N 1.042 121.468 120.400 0.042 0.000 2.447 288 K HA 0.490 4.810 4.320 -0.000 0.000 0.281 288 K C 0.428 177.047 176.600 0.032 0.000 1.031 288 K CA 0.181 56.490 56.287 0.036 0.000 1.019 288 K CB 0.177 32.700 32.500 0.038 0.000 0.918 288 K HN 0.408 nan 8.250 nan 0.000 0.476 289 R N 3.477 123.997 120.500 0.033 0.000 2.808 289 R HA 0.300 4.640 4.340 -0.000 0.000 0.272 289 R C 0.930 177.261 176.300 0.052 0.000 0.995 289 R CA -0.709 55.416 56.100 0.043 0.000 0.917 289 R CB 1.015 31.346 30.300 0.052 0.000 1.217 289 R HN 0.560 nan 8.270 nan 0.000 0.471 290 I N 0.395 120.999 120.570 0.057 0.000 2.163 290 I HA -0.092 4.078 4.170 -0.000 0.000 0.240 290 I C 0.831 177.005 176.117 0.096 0.000 1.081 290 I CA 1.584 62.910 61.300 0.044 0.000 1.353 290 I CB 0.162 38.182 38.000 0.032 0.000 1.054 290 I HN 0.332 nan 8.210 nan 0.000 0.407 291 F N 0.000 119.942 119.950 -0.013 0.000 2.286 291 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 291 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 291 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 291 F HN 0.000 nan 8.300 nan 0.000 0.574