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 1qpo_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLSDWELAAA RAAIARGLDE DLRYGPDVTT LATVPASATT TASLVTREAG DATA SEQUENCE VVAGLDVALL TLNEVLGTNG YRVLDRVEDG ARVPPGEALM TLEAQTRGLL DATA SEQUENCE TAERTMLNLV GHLSGIATAT AAWVDAVRGT KAKIRDTRKT LPGLRALQKY DATA SEQUENCE AVRTGGGVNH RLGLGDAALI KDNHVAAAGS VVDALRAVRN AAPDLPCEVE DATA SEQUENCE VDSLEQLDAV LPEKPELILL DNFAVWQTQT AVQRRDSRAP TVMLESSGGL DATA SEQUENCE SLQTAATYAE TGVDYLAVGA LTHSVRVLDI GLDM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.899 174.900 -0.002 0.000 0.946 2 G CA 0.000 45.148 45.100 0.079 0.000 0.502 3 L N 3.340 124.453 121.223 -0.183 0.000 2.416 3 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 3 L C 1.370 178.168 176.870 -0.120 0.000 1.161 3 L CA -0.234 54.422 54.840 -0.305 0.000 0.845 3 L CB 1.365 43.204 42.059 -0.366 0.000 1.119 3 L HN 0.488 nan 8.230 nan 0.000 0.464 4 S N 0.832 116.487 115.700 -0.074 0.000 2.632 4 S HA 0.155 4.625 4.470 -0.000 0.000 0.267 4 S C 0.528 175.133 174.600 0.008 0.000 1.193 4 S CA -0.562 57.642 58.200 0.008 0.000 1.003 4 S CB 0.910 64.155 63.200 0.076 0.000 1.073 4 S HN 0.622 nan 8.310 nan 0.000 0.553 5 D N 0.136 120.573 120.400 0.062 0.000 2.097 5 D HA -0.083 4.557 4.640 -0.000 0.000 0.195 5 D C 1.548 177.927 176.300 0.133 0.000 0.989 5 D CA 1.416 55.462 54.000 0.076 0.000 0.827 5 D CB -0.322 40.530 40.800 0.087 0.000 0.966 5 D HN 0.716 nan 8.370 nan 0.000 0.456 6 W N 1.816 123.103 121.300 -0.022 0.000 2.338 6 W HA -0.213 4.447 4.660 -0.000 0.000 0.304 6 W C 1.410 177.910 176.519 -0.031 0.000 1.212 6 W CA 1.115 58.448 57.345 -0.020 0.000 1.264 6 W CB 0.071 29.524 29.460 -0.010 0.000 1.142 6 W HN 0.040 nan 8.180 nan 0.000 0.512 7 E N 0.302 120.352 120.200 -0.250 0.000 2.107 7 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 7 E C 2.247 178.651 176.600 -0.326 0.000 0.982 7 E CA 0.884 57.016 56.400 -0.447 0.000 0.809 7 E CB -0.423 29.068 29.700 -0.349 0.000 0.756 7 E HN 0.137 nan 8.360 nan 0.000 0.459 8 L N 0.957 122.066 121.223 -0.189 0.000 2.046 8 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 8 L C 2.329 179.128 176.870 -0.118 0.000 1.077 8 L CA 1.861 56.617 54.840 -0.139 0.000 0.747 8 L CB -1.139 40.875 42.059 -0.074 0.000 0.896 8 L HN 0.079 nan 8.230 nan 0.000 0.432 9 A N -0.492 122.280 122.820 -0.079 0.000 1.902 9 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 9 A C 2.476 179.994 177.584 -0.110 0.000 1.181 9 A CA 1.874 53.889 52.037 -0.038 0.000 0.623 9 A CB -0.745 18.300 19.000 0.074 0.000 0.818 9 A HN 0.484 nan 8.150 nan 0.000 0.443 10 A N -0.113 122.543 122.820 -0.273 0.000 1.902 10 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 10 A C 2.529 179.978 177.584 -0.225 0.000 1.181 10 A CA 2.219 54.047 52.037 -0.348 0.000 0.623 10 A CB -1.095 17.487 19.000 -0.697 0.000 0.818 10 A HN 1.085 nan 8.150 nan 0.000 0.443 11 A N -0.193 122.494 122.820 -0.222 0.000 1.883 11 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 11 A C 2.261 179.781 177.584 -0.108 0.000 1.186 11 A CA 1.674 53.615 52.037 -0.160 0.000 0.624 11 A CB -0.523 18.375 19.000 -0.170 0.000 0.822 11 A HN 0.555 nan 8.150 nan 0.000 0.444 12 R N -0.671 119.775 120.500 -0.091 0.000 2.091 12 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 12 R C 2.519 178.790 176.300 -0.049 0.000 1.136 12 R CA 1.261 57.327 56.100 -0.057 0.000 0.959 12 R CB -0.512 29.765 30.300 -0.039 0.000 0.856 12 R HN 0.531 nan 8.270 nan 0.000 0.437 13 A N 1.251 124.039 122.820 -0.053 0.000 1.877 13 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 13 A C 2.379 179.936 177.584 -0.046 0.000 1.186 13 A CA 1.791 53.805 52.037 -0.039 0.000 0.620 13 A CB -0.682 18.298 19.000 -0.033 0.000 0.822 13 A HN 0.416 nan 8.150 nan 0.000 0.443 14 A N 0.446 123.226 122.820 -0.065 0.000 1.858 14 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 14 A C 2.138 179.692 177.584 -0.050 0.000 1.190 14 A CA 1.826 53.826 52.037 -0.062 0.000 0.617 14 A CB -0.841 18.112 19.000 -0.078 0.000 0.827 14 A HN 1.165 nan 8.150 nan 0.000 0.443 15 I N -0.985 119.554 120.570 -0.051 0.000 2.208 15 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 15 I C 2.315 178.413 176.117 -0.032 0.000 1.097 15 I CA 1.920 63.196 61.300 -0.041 0.000 1.363 15 I CB -0.883 37.091 38.000 -0.043 0.000 1.051 15 I HN 0.197 nan 8.210 nan 0.000 0.413 16 A N 1.016 123.819 122.820 -0.030 0.000 1.908 16 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 16 A C 2.501 180.072 177.584 -0.021 0.000 1.181 16 A CA 2.076 54.100 52.037 -0.023 0.000 0.627 16 A CB -0.771 18.217 19.000 -0.020 0.000 0.818 16 A HN 0.581 nan 8.150 nan 0.000 0.445 17 R N -1.083 119.403 120.500 -0.024 0.000 2.075 17 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 17 R C 2.459 178.749 176.300 -0.017 0.000 1.126 17 R CA 1.063 57.151 56.100 -0.020 0.000 0.963 17 R CB -0.655 29.631 30.300 -0.023 0.000 0.858 17 R HN 0.532 nan 8.270 nan 0.000 0.435 18 G N 1.371 110.158 108.800 -0.022 0.000 2.446 18 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 18 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 18 G C 1.463 176.360 174.900 -0.006 0.000 1.168 18 G CA 0.496 45.587 45.100 -0.016 0.000 0.771 18 G HN 0.116 nan 8.290 nan 0.000 0.551 19 L N 0.347 121.564 121.223 -0.010 0.000 2.046 19 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 19 L C 2.575 179.444 176.870 -0.003 0.000 1.077 19 L CA 1.562 56.398 54.840 -0.006 0.000 0.747 19 L CB -0.384 41.669 42.059 -0.011 0.000 0.896 19 L HN 0.241 nan 8.230 nan 0.000 0.432 20 D N 0.021 120.415 120.400 -0.010 0.000 2.117 20 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 20 D C 2.020 178.312 176.300 -0.012 0.000 0.987 20 D CA 1.291 55.279 54.000 -0.020 0.000 0.829 20 D CB 0.139 40.923 40.800 -0.027 0.000 0.961 20 D HN 0.300 nan 8.370 nan 0.000 0.460 21 E N -0.262 119.945 120.200 0.013 0.000 2.077 21 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 21 E C 1.548 178.218 176.600 0.116 0.000 0.989 21 E CA 1.177 57.613 56.400 0.059 0.000 0.800 21 E CB -0.052 29.680 29.700 0.054 0.000 0.746 21 E HN 0.313 nan 8.360 nan 0.000 0.452 22 D N 0.125 120.570 120.400 0.074 0.000 2.178 22 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 22 D C 1.488 177.849 176.300 0.101 0.000 0.974 22 D CA 0.759 54.812 54.000 0.088 0.000 0.841 22 D CB 0.224 41.049 40.800 0.043 0.000 0.953 22 D HN 0.110 nan 8.370 nan 0.000 0.478 23 L N -0.372 120.881 121.223 0.050 0.000 2.640 23 L HA 0.259 4.599 4.340 -0.000 0.000 0.230 23 L C 2.087 178.937 176.870 -0.035 0.000 1.123 23 L CA -0.149 54.705 54.840 0.023 0.000 0.900 23 L CB 0.192 42.251 42.059 0.001 0.000 1.146 23 L HN -0.136 nan 8.230 nan 0.000 0.484 24 R N 0.336 120.768 120.500 -0.114 0.000 2.159 24 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 24 R C 1.072 177.030 176.300 -0.571 0.000 1.131 24 R CA 1.691 57.562 56.100 -0.381 0.000 0.982 24 R CB 0.017 29.967 30.300 -0.585 0.000 0.868 24 R HN 0.344 nan 8.270 nan 0.000 0.453 25 Y N -1.045 119.252 120.300 -0.005 0.000 2.467 25 Y HA 0.413 4.963 4.550 -0.000 0.000 0.250 25 Y C 0.716 176.614 175.900 -0.004 0.000 1.155 25 Y CA 0.261 58.358 58.100 -0.004 0.000 1.249 25 Y CB 1.242 39.699 38.460 -0.004 0.000 1.146 25 Y HN 0.232 nan 8.280 nan 0.000 0.524 26 G N 0.809 109.651 108.800 0.071 0.000 2.375 26 G HA2 0.053 4.013 3.960 -0.000 0.000 0.663 26 G HA3 0.053 4.013 3.960 -0.000 0.000 0.663 26 G C -2.975 171.955 174.900 0.049 0.000 1.391 26 G CA -1.390 43.740 45.100 0.051 0.000 0.949 26 G HN -0.095 nan 8.290 nan 0.000 0.646 27 P HA 0.330 nan 4.420 nan 0.000 0.275 27 P C -0.691 176.626 177.300 0.028 0.000 1.266 27 P CA -0.312 62.803 63.100 0.025 0.000 0.793 27 P CB 0.790 32.499 31.700 0.016 0.000 1.074 28 D N 0.577 120.990 120.400 0.022 0.000 2.489 28 D HA -0.032 4.608 4.640 -0.000 0.000 0.237 28 D C 1.344 177.653 176.300 0.015 0.000 1.212 28 D CA -0.054 53.957 54.000 0.018 0.000 1.058 28 D CB -0.375 40.433 40.800 0.014 0.000 1.098 28 D HN 0.036 nan 8.370 nan 0.000 0.509 29 V N 3.526 123.450 119.914 0.016 0.000 2.546 29 V HA -0.244 3.876 4.120 -0.000 0.000 0.254 29 V C 2.044 178.144 176.094 0.009 0.000 1.076 29 V CA 2.750 65.057 62.300 0.013 0.000 1.087 29 V CB -0.468 31.363 31.823 0.014 0.000 0.674 29 V HN 0.658 nan 8.190 nan 0.000 0.470 30 T N -0.961 113.598 114.554 0.008 0.000 2.857 30 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 30 T C 2.015 176.718 174.700 0.006 0.000 1.048 30 T CA 2.520 64.623 62.100 0.006 0.000 1.139 30 T CB -0.542 68.328 68.868 0.004 0.000 0.874 30 T HN 0.835 nan 8.240 nan 0.000 0.455 31 T N 0.047 114.605 114.554 0.006 0.000 2.951 31 T HA 0.040 4.390 4.350 -0.000 0.000 0.268 31 T C 1.918 176.622 174.700 0.006 0.000 1.073 31 T CA 0.693 62.796 62.100 0.006 0.000 1.134 31 T CB -0.464 68.408 68.868 0.006 0.000 0.884 31 T HN 0.242 nan 8.240 nan 0.000 0.479 32 L N 1.602 122.829 121.223 0.007 0.000 2.046 32 L HA 0.280 4.620 4.340 -0.000 0.000 0.208 32 L C 3.084 179.958 176.870 0.006 0.000 1.077 32 L CA 1.761 56.605 54.840 0.007 0.000 0.747 32 L CB -1.211 40.852 42.059 0.008 0.000 0.896 32 L HN 0.454 nan 8.230 nan 0.000 0.432 33 A N -1.520 121.303 122.820 0.006 0.000 1.970 33 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 33 A C 2.261 179.848 177.584 0.005 0.000 1.170 33 A CA 1.825 53.865 52.037 0.005 0.000 0.645 33 A CB -0.706 18.297 19.000 0.005 0.000 0.816 33 A HN 0.504 nan 8.150 nan 0.000 0.447 34 T N -3.897 110.660 114.554 0.005 0.000 3.015 34 T HA 0.317 4.667 4.350 -0.000 0.000 0.250 34 T C 0.414 175.117 174.700 0.005 0.000 1.057 34 T CA 0.555 62.658 62.100 0.004 0.000 1.066 34 T CB -0.200 68.670 68.868 0.004 0.000 0.959 34 T HN 0.707 nan 8.240 nan 0.000 0.488 35 V N 3.518 123.435 119.914 0.005 0.000 2.409 35 V HA 0.607 4.727 4.120 -0.000 0.000 0.291 35 V C -2.907 173.191 176.094 0.006 0.000 1.020 35 V CA -2.824 59.480 62.300 0.006 0.000 0.848 35 V CB 1.881 33.708 31.823 0.006 0.000 0.990 35 V HN 0.069 nan 8.190 nan 0.000 0.430 36 P HA 0.138 nan 4.420 nan 0.000 0.269 36 P C 0.721 178.025 177.300 0.008 0.000 1.215 36 P CA 0.400 63.504 63.100 0.007 0.000 0.780 36 P CB 1.386 33.090 31.700 0.006 0.000 0.898 37 A N 2.705 125.530 122.820 0.008 0.000 1.972 37 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 37 A C 2.154 179.744 177.584 0.010 0.000 1.169 37 A CA 2.100 54.143 52.037 0.009 0.000 0.635 37 A CB -1.546 17.459 19.000 0.008 0.000 0.810 37 A HN 0.668 nan 8.150 nan 0.000 0.446 38 S N -0.228 115.478 115.700 0.009 0.000 2.522 38 S HA 0.417 4.887 4.470 -0.000 0.000 0.227 38 S C 1.013 175.619 174.600 0.010 0.000 0.986 38 S CA 0.327 58.533 58.200 0.009 0.000 0.929 38 S CB -0.716 62.488 63.200 0.007 0.000 0.769 38 S HN 0.891 nan 8.310 nan 0.000 0.529 39 A N 1.240 124.066 122.820 0.011 0.000 2.498 39 A HA 0.534 4.854 4.320 -0.000 0.000 0.239 39 A C 0.283 177.876 177.584 0.015 0.000 1.068 39 A CA 0.113 52.157 52.037 0.011 0.000 0.766 39 A CB 0.088 19.094 19.000 0.010 0.000 1.003 39 A HN 0.332 nan 8.150 nan 0.000 0.497 40 T N 1.255 115.818 114.554 0.015 0.000 2.933 40 T HA 0.704 5.054 4.350 -0.000 0.000 0.305 40 T C -0.341 174.371 174.700 0.019 0.000 1.092 40 T CA -0.169 61.944 62.100 0.020 0.000 1.008 40 T CB 1.795 70.675 68.868 0.021 0.000 1.102 40 T HN 0.938 nan 8.240 nan 0.000 0.469 41 T N -0.007 114.560 114.554 0.022 0.000 2.838 41 T HA 0.694 5.044 4.350 -0.000 0.000 0.292 41 T C -0.743 173.970 174.700 0.023 0.000 1.113 41 T CA -0.886 61.225 62.100 0.019 0.000 1.008 41 T CB 1.702 70.578 68.868 0.014 0.000 1.259 41 T HN 0.404 nan 8.240 nan 0.000 0.520 42 T N 1.325 115.891 114.554 0.019 0.000 2.770 42 T HA 0.746 5.096 4.350 -0.000 0.000 0.283 42 T C -0.384 174.325 174.700 0.014 0.000 0.988 42 T CA -0.496 61.617 62.100 0.020 0.000 0.957 42 T CB 0.938 69.817 68.868 0.018 0.000 0.930 42 T HN 0.969 nan 8.240 nan 0.000 0.443 43 A N 2.636 125.464 122.820 0.013 0.000 2.430 43 A HA 0.914 5.234 4.320 -0.000 0.000 0.300 43 A C -0.444 177.142 177.584 0.004 0.000 1.124 43 A CA -0.758 51.283 52.037 0.005 0.000 0.766 43 A CB 1.677 20.677 19.000 -0.001 0.000 1.328 43 A HN 0.652 nan 8.150 nan 0.000 0.424 44 S N 0.474 116.175 115.700 0.001 0.000 2.547 44 S HA 0.545 5.014 4.470 -0.000 0.000 0.281 44 S C -1.127 173.472 174.600 -0.002 0.000 1.118 44 S CA -0.536 57.664 58.200 0.002 0.000 0.947 44 S CB 1.217 64.419 63.200 0.005 0.000 1.053 44 S HN 0.530 nan 8.310 nan 0.000 0.482 45 L N 3.801 125.022 121.223 -0.003 0.000 2.260 45 L HA 0.511 4.851 4.340 -0.000 0.000 0.289 45 L C -0.055 176.815 176.870 0.000 0.000 1.057 45 L CA -0.190 54.647 54.840 -0.004 0.000 0.811 45 L CB 0.688 42.743 42.059 -0.007 0.000 1.184 45 L HN 0.568 nan 8.230 nan 0.000 0.429 46 V N 2.360 122.274 119.914 0.001 0.000 2.656 46 V HA 0.668 4.788 4.120 -0.000 0.000 0.307 46 V C 0.274 176.370 176.094 0.003 0.000 1.051 46 V CA -0.534 61.768 62.300 0.002 0.000 0.893 46 V CB 2.046 33.870 31.823 0.003 0.000 0.999 46 V HN 0.853 nan 8.190 nan 0.000 0.426 47 T N 3.133 117.689 114.554 0.003 0.000 2.918 47 T HA 0.432 4.782 4.350 -0.000 0.000 0.302 47 T C 0.628 175.329 174.700 0.003 0.000 1.045 47 T CA -0.288 61.814 62.100 0.003 0.000 1.114 47 T CB 1.160 70.029 68.868 0.003 0.000 0.965 47 T HN 0.795 nan 8.240 nan 0.000 0.540 48 R N 0.444 120.946 120.500 0.003 0.000 2.312 48 R HA 0.225 4.565 4.340 -0.000 0.000 0.205 48 R C 0.684 176.985 176.300 0.002 0.000 0.904 48 R CA 0.220 56.322 56.100 0.003 0.000 1.052 48 R CB 0.244 30.546 30.300 0.003 0.000 1.014 48 R HN 0.929 nan 8.270 nan 0.000 0.503 49 E N -1.676 118.525 120.200 0.002 0.000 2.449 49 E HA 0.620 4.970 4.350 -0.000 0.000 0.278 49 E C -1.392 175.209 176.600 0.000 0.000 0.992 49 E CA -1.266 55.134 56.400 0.001 0.000 0.807 49 E CB 1.076 30.777 29.700 0.001 0.000 1.350 49 E HN -0.072 nan 8.360 nan 0.000 0.462 50 A N 0.206 123.025 122.820 -0.001 0.000 2.340 50 A HA 0.776 5.096 4.320 -0.000 0.000 0.268 50 A C 0.373 177.955 177.584 -0.002 0.000 1.100 50 A CA 0.619 52.655 52.037 -0.002 0.000 0.803 50 A CB 0.568 19.566 19.000 -0.003 0.000 1.043 50 A HN 0.915 nan 8.150 nan 0.000 0.488 51 G N -0.995 107.804 108.800 -0.003 0.000 2.335 51 G HA2 0.483 4.443 3.960 -0.000 0.000 0.291 51 G HA3 0.483 4.443 3.960 -0.000 0.000 0.291 51 G C -1.661 173.236 174.900 -0.005 0.000 1.261 51 G CA -0.015 45.083 45.100 -0.004 0.000 0.871 51 G HN 1.197 nan 8.290 nan 0.000 0.491 52 V N 0.321 120.230 119.914 -0.008 0.000 2.495 52 V HA 0.643 4.763 4.120 -0.000 0.000 0.298 52 V C 0.238 176.324 176.094 -0.012 0.000 1.031 52 V CA -0.778 61.516 62.300 -0.011 0.000 0.871 52 V CB 1.314 33.127 31.823 -0.017 0.000 0.988 52 V HN 1.020 nan 8.190 nan 0.000 0.432 53 V N 4.950 124.860 119.914 -0.006 0.000 2.546 53 V HA 0.905 5.025 4.120 -0.000 0.000 0.284 53 V C 0.194 176.290 176.094 0.003 0.000 1.050 53 V CA 0.374 62.675 62.300 0.002 0.000 0.981 53 V CB 1.152 32.981 31.823 0.010 0.000 0.990 53 V HN 1.249 nan 8.190 nan 0.000 0.474 54 A N 4.250 127.081 122.820 0.019 0.000 2.547 54 A HA 0.758 5.078 4.320 -0.000 0.000 0.297 54 A C 0.427 178.073 177.584 0.104 0.000 1.056 54 A CA 0.021 52.087 52.037 0.048 0.000 0.688 54 A CB 1.423 20.411 19.000 -0.019 0.000 1.282 54 A HN 2.388 nan 8.150 nan 0.000 0.400 55 G N 0.049 108.961 108.800 0.188 0.000 2.144 55 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.218 55 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.218 55 G C 0.548 175.483 174.900 0.058 0.000 0.988 55 G CA 0.382 45.560 45.100 0.130 0.000 0.659 55 G HN 1.084 nan 8.290 nan 0.000 0.522 56 L N 1.181 122.440 121.223 0.059 0.000 2.131 56 L HA 0.094 4.434 4.340 -0.000 0.000 0.210 56 L C 2.313 179.187 176.870 0.007 0.000 1.092 56 L CA 2.347 57.203 54.840 0.027 0.000 0.759 56 L CB -0.496 41.583 42.059 0.033 0.000 0.903 56 L HN 0.309 nan 8.230 nan 0.000 0.435 57 D N -1.072 119.330 120.400 0.004 0.000 2.178 57 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 57 D C 2.307 178.581 176.300 -0.043 0.000 0.974 57 D CA 0.956 54.943 54.000 -0.021 0.000 0.841 57 D CB 0.016 40.788 40.800 -0.048 0.000 0.953 57 D HN 0.180 nan 8.370 nan 0.000 0.478 58 V N 1.550 121.433 119.914 -0.052 0.000 2.594 58 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 58 V C 2.530 178.593 176.094 -0.052 0.000 1.069 58 V CA 1.583 63.847 62.300 -0.059 0.000 1.082 58 V CB -0.731 31.061 31.823 -0.052 0.000 0.680 58 V HN 0.162 nan 8.190 nan 0.000 0.469 59 A N 0.038 122.831 122.820 -0.045 0.000 1.873 59 A HA -0.095 4.224 4.320 -0.000 0.000 0.215 59 A C 2.082 179.600 177.584 -0.110 0.000 1.186 59 A CA 1.393 53.390 52.037 -0.067 0.000 0.616 59 A CB -0.494 18.473 19.000 -0.055 0.000 0.823 59 A HN 0.377 nan 8.150 nan 0.000 0.442 60 L N -0.093 121.075 121.223 -0.091 0.000 2.042 60 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 60 L C 2.476 179.301 176.870 -0.074 0.000 1.076 60 L CA 1.376 56.150 54.840 -0.110 0.000 0.749 60 L CB -1.437 40.633 42.059 0.018 0.000 0.893 60 L HN 0.371 nan 8.230 nan 0.000 0.432 61 L N -1.111 120.087 121.223 -0.042 0.000 2.131 61 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 61 L C 2.321 179.167 176.870 -0.040 0.000 1.092 61 L CA 1.332 56.156 54.840 -0.027 0.000 0.759 61 L CB -0.744 41.291 42.059 -0.040 0.000 0.903 61 L HN 0.310 nan 8.230 nan 0.000 0.435 62 T N -0.240 114.273 114.554 -0.069 0.000 2.777 62 T HA -0.111 4.238 4.350 -0.000 0.000 0.266 62 T C 1.864 176.514 174.700 -0.083 0.000 1.040 62 T CA 0.782 62.842 62.100 -0.067 0.000 1.141 62 T CB -0.057 68.768 68.868 -0.071 0.000 0.868 62 T HN 0.023 nan 8.240 nan 0.000 0.444 63 L N 2.010 123.135 121.223 -0.163 0.000 2.056 63 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 63 L C 2.241 179.096 176.870 -0.024 0.000 1.078 63 L CA 1.437 56.137 54.840 -0.234 0.000 0.749 63 L CB -1.447 40.167 42.059 -0.741 0.000 0.901 63 L HN 0.188 nan 8.230 nan 0.000 0.433 64 N N -0.198 118.540 118.700 0.064 0.000 2.061 64 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 64 N C 1.883 177.440 175.510 0.078 0.000 1.030 64 N CA 1.260 54.404 53.050 0.158 0.000 0.856 64 N CB -0.139 38.417 38.487 0.116 0.000 1.023 64 N HN 0.316 nan 8.380 nan 0.000 0.424 65 E N 0.429 120.647 120.200 0.031 0.000 2.077 65 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 65 E C 1.818 178.428 176.600 0.016 0.000 0.989 65 E CA 0.756 57.165 56.400 0.015 0.000 0.800 65 E CB -0.064 29.634 29.700 -0.004 0.000 0.746 65 E HN 0.116 nan 8.360 nan 0.000 0.452 66 V N -0.067 119.853 119.914 0.010 0.000 2.446 66 V HA -0.072 4.048 4.120 -0.000 0.000 0.244 66 V C 2.116 178.229 176.094 0.032 0.000 1.039 66 V CA 1.264 63.570 62.300 0.011 0.000 1.045 66 V CB -0.215 31.604 31.823 -0.007 0.000 0.681 66 V HN 0.239 nan 8.190 nan 0.000 0.459 67 L N -0.298 120.963 121.223 0.062 0.000 2.590 67 L HA 0.531 4.871 4.340 -0.000 0.000 0.227 67 L C 1.006 177.941 176.870 0.109 0.000 1.099 67 L CA 0.642 55.542 54.840 0.101 0.000 0.872 67 L CB 0.045 42.207 42.059 0.172 0.000 1.088 67 L HN 0.508 nan 8.230 nan 0.000 0.479 68 G N -0.221 108.644 108.800 0.108 0.000 2.719 68 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 68 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 68 G C 0.427 175.384 174.900 0.095 0.000 1.201 68 G CA -0.269 44.876 45.100 0.075 0.000 0.768 68 G HN 0.011 nan 8.290 nan 0.000 0.629 69 T N 0.667 115.251 114.554 0.049 0.000 2.760 69 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 69 T C 1.595 176.182 174.700 -0.189 0.000 1.047 69 T CA 1.881 63.977 62.100 -0.006 0.000 1.139 69 T CB -0.147 68.710 68.868 -0.018 0.000 0.855 69 T HN 0.603 nan 8.240 nan 0.000 0.471 70 N N 0.398 119.009 118.700 -0.149 0.000 2.328 70 N HA 0.214 4.954 4.740 -0.000 0.000 0.247 70 N C 1.325 176.736 175.510 -0.165 0.000 1.165 70 N CA 0.052 52.975 53.050 -0.211 0.000 0.873 70 N CB 0.760 39.177 38.487 -0.117 0.000 1.125 70 N HN 0.441 nan 8.380 nan 0.000 0.513 71 G N 0.035 108.774 108.800 -0.101 0.000 2.985 71 G HA2 0.041 4.001 3.960 -0.000 0.000 0.209 71 G HA3 0.041 4.001 3.960 -0.000 0.000 0.209 71 G C 0.076 175.056 174.900 0.133 0.000 1.165 71 G CA 0.476 45.612 45.100 0.059 0.000 0.776 71 G HN 0.366 nan 8.290 nan 0.000 0.541 72 Y N -2.621 117.678 120.300 -0.002 0.000 2.725 72 Y HA 0.778 5.328 4.550 -0.001 0.000 0.333 72 Y C -0.845 175.054 175.900 -0.001 0.000 1.242 72 Y CA -2.392 55.708 58.100 -0.001 0.000 1.059 72 Y CB 1.066 39.526 38.460 -0.001 0.000 1.306 72 Y HN -0.096 nan 8.280 nan 0.000 0.454 73 R N 1.224 121.789 120.500 0.107 0.000 2.538 73 R HA 0.713 5.053 4.340 -0.000 0.000 0.292 73 R C -2.217 174.169 176.300 0.143 0.000 1.008 73 R CA -0.847 55.275 56.100 0.037 0.000 0.896 73 R CB 2.083 32.388 30.300 0.010 0.000 1.187 73 R HN 0.736 nan 8.270 nan 0.000 0.440 74 V N 6.980 126.974 119.914 0.134 0.000 2.372 74 V HA 0.085 4.205 4.120 -0.000 0.000 0.261 74 V C 0.791 176.924 176.094 0.065 0.000 1.055 74 V CA -0.263 62.111 62.300 0.124 0.000 0.930 74 V CB 1.073 32.975 31.823 0.132 0.000 1.031 74 V HN 0.773 nan 8.190 nan 0.000 0.479 75 L N 3.004 124.259 121.223 0.053 0.000 2.240 75 L HA 0.262 4.602 4.340 -0.000 0.000 0.211 75 L C 0.700 177.588 176.870 0.029 0.000 1.106 75 L CA 1.181 56.041 54.840 0.034 0.000 0.793 75 L CB -0.618 41.458 42.059 0.029 0.000 0.927 75 L HN 0.767 nan 8.230 nan 0.000 0.446 76 D N -1.637 118.782 120.400 0.032 0.000 2.683 76 D HA 0.496 5.136 4.640 -0.000 0.000 0.246 76 D C -0.974 175.343 176.300 0.028 0.000 1.238 76 D CA -0.606 53.409 54.000 0.026 0.000 0.759 76 D CB 1.379 42.191 40.800 0.020 0.000 1.349 76 D HN 0.084 nan 8.370 nan 0.000 0.426 77 R N 0.252 120.767 120.500 0.025 0.000 2.690 77 R HA 0.765 5.105 4.340 -0.000 0.000 0.269 77 R C -1.843 174.470 176.300 0.021 0.000 1.037 77 R CA -0.943 55.171 56.100 0.024 0.000 0.877 77 R CB 0.787 31.105 30.300 0.030 0.000 1.255 77 R HN 0.161 nan 8.270 nan 0.000 0.467 78 V N 0.982 120.908 119.914 0.020 0.000 2.966 78 V HA 0.350 4.470 4.120 -0.000 0.000 0.317 78 V C -0.289 175.819 176.094 0.023 0.000 1.070 78 V CA -0.672 61.639 62.300 0.019 0.000 1.008 78 V CB 1.917 33.749 31.823 0.015 0.000 1.070 78 V HN 0.708 nan 8.190 nan 0.000 0.457 79 E N 1.494 121.708 120.200 0.023 0.000 2.277 79 E HA 0.281 4.631 4.350 -0.000 0.000 0.274 79 E C -0.883 175.736 176.600 0.031 0.000 1.022 79 E CA -0.613 55.805 56.400 0.029 0.000 0.853 79 E CB 0.897 30.612 29.700 0.026 0.000 1.086 79 E HN 0.545 nan 8.360 nan 0.000 0.397 80 D N 0.121 120.549 120.400 0.047 0.000 2.488 80 D HA 0.250 4.890 4.640 -0.000 0.000 0.238 80 D C 1.180 177.491 176.300 0.018 0.000 1.138 80 D CA 1.611 55.640 54.000 0.049 0.000 0.873 80 D CB 0.623 41.488 40.800 0.109 0.000 1.183 80 D HN 0.640 nan 8.370 nan 0.000 0.458 81 G N 1.232 110.029 108.800 -0.005 0.000 2.213 81 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.226 81 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.226 81 G C 0.472 175.367 174.900 -0.009 0.000 0.992 81 G CA 0.151 45.239 45.100 -0.021 0.000 0.632 81 G HN 0.851 nan 8.290 nan 0.000 0.511 82 A N 1.277 124.097 122.820 0.000 0.000 2.477 82 A HA 0.608 4.928 4.320 -0.000 0.000 0.246 82 A C 0.775 178.358 177.584 -0.001 0.000 1.078 82 A CA 0.125 52.163 52.037 0.002 0.000 0.770 82 A CB 0.242 19.246 19.000 0.007 0.000 1.011 82 A HN 0.385 nan 8.150 nan 0.000 0.494 83 R N 1.544 122.044 120.500 -0.001 0.000 2.308 83 R HA 0.505 4.845 4.340 -0.000 0.000 0.305 83 R C -0.928 175.372 176.300 0.000 0.000 1.053 83 R CA -0.358 55.741 56.100 -0.002 0.000 0.957 83 R CB 0.948 31.247 30.300 -0.002 0.000 1.022 83 R HN 0.404 nan 8.270 nan 0.000 0.461 84 V N 5.234 125.148 119.914 -0.000 0.000 2.841 84 V HA 0.430 4.550 4.120 -0.000 0.000 0.310 84 V C -2.092 174.002 176.094 0.000 0.000 1.090 84 V CA -1.931 60.370 62.300 0.001 0.000 0.930 84 V CB 3.025 34.850 31.823 0.002 0.000 1.014 84 V HN 0.681 nan 8.190 nan 0.000 0.425 85 P HA 0.400 nan 4.420 nan 0.000 0.280 85 P C -2.507 174.793 177.300 0.001 0.000 1.272 85 P CA -1.717 61.383 63.100 0.000 0.000 0.819 85 P CB 1.134 32.834 31.700 0.000 0.000 1.122 86 P HA -0.186 nan 4.420 nan 0.000 0.214 86 P C 1.272 178.573 177.300 0.002 0.000 1.164 86 P CA 2.301 65.401 63.100 0.001 0.000 0.942 86 P CB -0.610 31.091 31.700 0.000 0.000 0.791 87 G N -0.871 107.930 108.800 0.002 0.000 3.474 87 G HA2 0.039 3.999 3.960 -0.000 0.000 0.269 87 G HA3 0.039 3.999 3.960 -0.000 0.000 0.269 87 G C -0.080 174.822 174.900 0.003 0.000 1.339 87 G CA -0.079 45.022 45.100 0.002 0.000 1.258 87 G HN 0.172 nan 8.290 nan 0.000 0.560 88 E N 1.046 121.248 120.200 0.003 0.000 2.316 88 E HA 0.484 4.834 4.350 -0.000 0.000 0.275 88 E C 0.328 176.931 176.600 0.005 0.000 1.029 88 E CA -0.293 56.110 56.400 0.004 0.000 0.871 88 E CB 0.911 30.614 29.700 0.004 0.000 1.022 88 E HN 0.160 nan 8.360 nan 0.000 0.418 89 A N 6.046 128.869 122.820 0.006 0.000 2.343 89 A HA 0.233 4.553 4.320 -0.000 0.000 0.305 89 A C 0.785 178.374 177.584 0.008 0.000 1.308 89 A CA -0.334 51.706 52.037 0.006 0.000 0.949 89 A CB -0.140 18.865 19.000 0.007 0.000 1.148 89 A HN 0.864 nan 8.150 nan 0.000 0.545 90 L N 1.771 122.998 121.223 0.007 0.000 2.109 90 L HA 0.137 4.477 4.340 -0.000 0.000 0.207 90 L C 1.055 177.932 176.870 0.011 0.000 1.086 90 L CA 0.894 55.739 54.840 0.009 0.000 0.760 90 L CB -0.204 41.860 42.059 0.008 0.000 0.910 90 L HN 0.767 nan 8.230 nan 0.000 0.437 91 M N -0.747 118.859 119.600 0.009 0.000 2.325 91 M HA 0.322 4.802 4.480 -0.000 0.000 0.285 91 M C -1.666 174.641 176.300 0.011 0.000 1.119 91 M CA -0.168 55.139 55.300 0.012 0.000 0.959 91 M CB 2.425 35.029 32.600 0.008 0.000 1.737 91 M HN -0.266 nan 8.290 nan 0.000 0.486 92 T N 5.697 120.263 114.554 0.019 0.000 2.824 92 T HA 0.797 5.147 4.350 -0.000 0.000 0.282 92 T C -1.115 173.605 174.700 0.034 0.000 0.993 92 T CA -0.603 61.509 62.100 0.021 0.000 0.967 92 T CB 1.201 70.080 68.868 0.019 0.000 0.960 92 T HN 0.566 nan 8.240 nan 0.000 0.441 93 L N 0.156 121.401 121.223 0.036 0.000 2.409 93 L HA 0.820 5.160 4.340 -0.000 0.000 0.255 93 L C -0.640 176.266 176.870 0.061 0.000 1.027 93 L CA -1.116 53.763 54.840 0.066 0.000 0.834 93 L CB 1.674 43.783 42.059 0.084 0.000 1.426 93 L HN 0.548 nan 8.230 nan 0.000 0.411 94 E N 0.333 120.584 120.200 0.084 0.000 2.199 94 E HA 0.842 5.192 4.350 -0.000 0.000 0.265 94 E C -1.371 175.289 176.600 0.100 0.000 0.882 94 E CA -0.600 55.841 56.400 0.067 0.000 0.759 94 E CB 1.782 31.512 29.700 0.050 0.000 1.148 94 E HN 1.028 nan 8.360 nan 0.000 0.412 95 A N 3.827 126.696 122.820 0.081 0.000 2.557 95 A HA 0.312 4.632 4.320 -0.000 0.000 0.292 95 A C -1.259 176.361 177.584 0.061 0.000 1.139 95 A CA -0.758 51.340 52.037 0.102 0.000 0.665 95 A CB 1.487 20.560 19.000 0.123 0.000 1.285 95 A HN 0.629 nan 8.150 nan 0.000 0.433 96 Q N 0.118 119.955 119.800 0.061 0.000 2.313 96 Q HA 0.218 4.558 4.340 -0.000 0.000 0.266 96 Q C 0.423 176.439 176.000 0.028 0.000 0.989 96 Q CA 0.624 56.450 55.803 0.039 0.000 0.890 96 Q CB 0.642 29.403 28.738 0.038 0.000 1.200 96 Q HN 0.772 nan 8.270 nan 0.000 0.396 97 T N 4.333 118.899 114.554 0.020 0.000 2.720 97 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 97 T C 1.472 176.178 174.700 0.009 0.000 1.037 97 T CA 1.452 63.560 62.100 0.013 0.000 1.144 97 T CB -0.006 68.869 68.868 0.011 0.000 0.864 97 T HN 0.596 nan 8.240 nan 0.000 0.444 98 R N 0.457 120.963 120.500 0.011 0.000 2.096 98 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 98 R C 2.887 179.192 176.300 0.007 0.000 1.127 98 R CA 1.228 57.333 56.100 0.009 0.000 0.968 98 R CB -0.620 29.686 30.300 0.010 0.000 0.861 98 R HN 0.457 nan 8.270 nan 0.000 0.440 99 G N 1.055 109.862 108.800 0.011 0.000 2.404 99 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 99 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 99 G C 1.445 176.341 174.900 -0.008 0.000 1.174 99 G CA 0.243 45.348 45.100 0.007 0.000 0.780 99 G HN 0.105 nan 8.290 nan 0.000 0.537 100 L N -0.230 120.987 121.223 -0.009 0.000 2.042 100 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 100 L C 2.702 179.560 176.870 -0.019 0.000 1.076 100 L CA 0.443 55.269 54.840 -0.023 0.000 0.749 100 L CB -0.334 41.716 42.059 -0.016 0.000 0.893 100 L HN 0.130 nan 8.230 nan 0.000 0.432 101 L N -0.912 120.306 121.223 -0.009 0.000 2.275 101 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 101 L C 2.460 179.327 176.870 -0.005 0.000 1.119 101 L CA 1.700 56.537 54.840 -0.006 0.000 0.790 101 L CB -1.222 40.837 42.059 -0.001 0.000 0.919 101 L HN 0.197 nan 8.230 nan 0.000 0.443 102 T N -0.999 113.551 114.554 -0.005 0.000 2.937 102 T HA 0.018 4.368 4.350 -0.000 0.000 0.260 102 T C 1.928 176.622 174.700 -0.010 0.000 1.051 102 T CA 0.996 63.094 62.100 -0.003 0.000 1.141 102 T CB 0.022 68.889 68.868 0.000 0.000 0.879 102 T HN 0.355 nan 8.240 nan 0.000 0.459 103 A N 1.341 124.148 122.820 -0.021 0.000 1.929 103 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 103 A C 2.055 179.620 177.584 -0.032 0.000 1.176 103 A CA 1.658 53.675 52.037 -0.033 0.000 0.628 103 A CB -0.583 18.384 19.000 -0.056 0.000 0.816 103 A HN 0.591 nan 8.150 nan 0.000 0.444 104 E N -0.295 119.888 120.200 -0.028 0.000 2.110 104 E HA -0.386 3.964 4.350 -0.000 0.000 0.225 104 E C 2.232 178.822 176.600 -0.017 0.000 1.063 104 E CA 2.180 58.566 56.400 -0.023 0.000 0.906 104 E CB -0.177 29.513 29.700 -0.016 0.000 0.795 104 E HN 0.385 nan 8.360 nan 0.000 0.479 105 R N 0.068 120.562 120.500 -0.011 0.000 2.081 105 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 105 R C 2.314 178.608 176.300 -0.009 0.000 1.131 105 R CA 2.386 58.482 56.100 -0.007 0.000 0.960 105 R CB -1.120 29.178 30.300 -0.003 0.000 0.856 105 R HN 0.263 nan 8.270 nan 0.000 0.436 106 T N 0.876 115.423 114.554 -0.013 0.000 2.777 106 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 106 T C 1.734 176.422 174.700 -0.020 0.000 1.040 106 T CA 1.554 63.644 62.100 -0.017 0.000 1.141 106 T CB -0.211 68.645 68.868 -0.019 0.000 0.868 106 T HN 0.332 nan 8.240 nan 0.000 0.444 107 M N 0.474 120.058 119.600 -0.025 0.000 2.086 107 M HA -0.075 4.405 4.480 -0.000 0.000 0.261 107 M C 1.737 178.028 176.300 -0.015 0.000 1.067 107 M CA 1.575 56.858 55.300 -0.030 0.000 1.116 107 M CB -0.180 32.393 32.600 -0.045 0.000 1.348 107 M HN 0.114 nan 8.290 nan 0.000 0.407 108 L N 1.281 122.498 121.223 -0.010 0.000 2.093 108 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 108 L C 2.165 179.044 176.870 0.014 0.000 1.085 108 L CA 1.594 56.435 54.840 0.001 0.000 0.755 108 L CB -1.797 40.262 42.059 -0.000 0.000 0.904 108 L HN 0.384 nan 8.230 nan 0.000 0.435 109 N N -0.689 118.017 118.700 0.010 0.000 2.120 109 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 109 N C 1.777 177.307 175.510 0.034 0.000 1.024 109 N CA 0.944 54.004 53.050 0.017 0.000 0.852 109 N CB -0.286 38.199 38.487 -0.003 0.000 1.003 109 N HN 0.128 nan 8.380 nan 0.000 0.424 110 L N 0.807 122.041 121.223 0.019 0.000 2.023 110 L HA -0.022 4.318 4.340 -0.000 0.000 0.205 110 L C 2.312 179.224 176.870 0.069 0.000 1.073 110 L CA 1.100 55.960 54.840 0.033 0.000 0.745 110 L CB -1.120 40.938 42.059 -0.001 0.000 0.900 110 L HN 0.122 nan 8.230 nan 0.000 0.435 111 V N -2.375 117.565 119.914 0.043 0.000 2.667 111 V HA 0.027 4.147 4.120 -0.000 0.000 0.252 111 V C 2.182 178.306 176.094 0.050 0.000 1.065 111 V CA 1.519 63.846 62.300 0.045 0.000 1.083 111 V CB -1.289 30.549 31.823 0.025 0.000 0.692 111 V HN 0.360 nan 8.190 nan 0.000 0.468 112 G N -0.639 108.193 108.800 0.055 0.000 2.408 112 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 112 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 112 G C 1.418 176.359 174.900 0.068 0.000 1.150 112 G CA 1.069 46.199 45.100 0.050 0.000 0.776 112 G HN 0.719 nan 8.290 nan 0.000 0.542 113 H N 0.408 119.481 119.070 0.005 0.000 2.333 113 H HA 0.153 4.710 4.556 0.001 0.000 0.302 113 H C 2.509 177.841 175.328 0.008 0.000 1.075 113 H CA 1.178 57.229 56.048 0.006 0.000 1.348 113 H CB -0.178 29.586 29.762 0.004 0.000 1.393 113 H HN 0.231 nan 8.280 nan 0.000 0.509 114 L N -0.619 120.654 121.223 0.084 0.000 2.141 114 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 114 L C 2.389 179.242 176.870 -0.028 0.000 1.094 114 L CA 1.164 56.022 54.840 0.029 0.000 0.763 114 L CB -0.324 41.802 42.059 0.112 0.000 0.908 114 L HN 0.241 nan 8.230 nan 0.000 0.437 115 S N 0.083 115.775 115.700 -0.014 0.000 2.414 115 S HA -0.034 4.436 4.470 -0.000 0.000 0.227 115 S C 2.068 176.638 174.600 -0.049 0.000 1.022 115 S CA 0.926 59.112 58.200 -0.023 0.000 0.958 115 S CB -0.229 62.969 63.200 -0.003 0.000 0.797 115 S HN 0.581 nan 8.310 nan 0.000 0.493 116 G N 1.876 110.630 108.800 -0.077 0.000 2.418 116 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 116 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 116 G C 1.320 176.155 174.900 -0.110 0.000 1.158 116 G CA 0.589 45.635 45.100 -0.091 0.000 0.771 116 G HN 0.467 nan 8.290 nan 0.000 0.545 117 I N 1.290 121.758 120.570 -0.169 0.000 2.179 117 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 117 I C 3.293 179.354 176.117 -0.093 0.000 1.088 117 I CA 1.024 62.234 61.300 -0.150 0.000 1.357 117 I CB -0.205 37.688 38.000 -0.178 0.000 1.051 117 I HN 0.243 nan 8.210 nan 0.000 0.409 118 A N 0.074 122.842 122.820 -0.087 0.000 1.972 118 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 118 A C 2.354 179.916 177.584 -0.036 0.000 1.169 118 A CA 2.364 54.358 52.037 -0.072 0.000 0.635 118 A CB -0.997 17.954 19.000 -0.081 0.000 0.810 118 A HN 0.391 nan 8.150 nan 0.000 0.446 119 T N 0.157 114.694 114.554 -0.028 0.000 2.701 119 T HA 0.005 4.355 4.350 -0.000 0.000 0.263 119 T C 2.298 177.013 174.700 0.024 0.000 1.040 119 T CA 1.638 63.734 62.100 -0.006 0.000 1.147 119 T CB -0.494 68.368 68.868 -0.010 0.000 0.865 119 T HN 0.595 nan 8.240 nan 0.000 0.426 120 A N 1.344 124.185 122.820 0.034 0.000 1.908 120 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 120 A C 2.596 180.307 177.584 0.211 0.000 1.181 120 A CA 2.472 54.579 52.037 0.116 0.000 0.627 120 A CB -1.338 17.721 19.000 0.098 0.000 0.818 120 A HN 0.591 nan 8.150 nan 0.000 0.445 121 T N -1.627 112.985 114.554 0.096 0.000 2.867 121 T HA 0.079 4.429 4.350 -0.000 0.000 0.268 121 T C 1.875 176.653 174.700 0.131 0.000 1.057 121 T CA 1.766 63.925 62.100 0.098 0.000 1.136 121 T CB -0.461 68.391 68.868 -0.026 0.000 0.874 121 T HN 0.573 nan 8.240 nan 0.000 0.466 122 A N 1.175 124.039 122.820 0.074 0.000 1.972 122 A HA 0.360 4.680 4.320 -0.000 0.000 0.219 122 A C 2.785 180.411 177.584 0.070 0.000 1.169 122 A CA 1.768 53.837 52.037 0.054 0.000 0.635 122 A CB -1.280 17.733 19.000 0.020 0.000 0.810 122 A HN 0.794 nan 8.150 nan 0.000 0.446 123 A N -1.481 121.389 122.820 0.083 0.000 1.930 123 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 123 A C 1.921 179.499 177.584 -0.009 0.000 1.175 123 A CA 1.243 53.287 52.037 0.012 0.000 0.627 123 A CB -0.761 18.218 19.000 -0.035 0.000 0.815 123 A HN 0.711 nan 8.150 nan 0.000 0.443 124 W N -0.267 121.020 121.300 -0.023 0.000 2.379 124 W HA -0.103 4.557 4.660 -0.000 0.000 0.307 124 W C 2.347 178.859 176.519 -0.011 0.000 1.200 124 W CA 1.505 58.840 57.345 -0.018 0.000 1.297 124 W CB -0.620 28.823 29.460 -0.027 0.000 1.140 124 W HN 0.112 nan 8.180 nan 0.000 0.507 125 V N 0.540 120.588 119.914 0.222 0.000 2.332 125 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 125 V C 1.755 177.891 176.094 0.070 0.000 1.055 125 V CA 2.267 64.641 62.300 0.123 0.000 1.038 125 V CB -0.851 31.020 31.823 0.082 0.000 0.651 125 V HN 0.066 nan 8.190 nan 0.000 0.450 126 D N 0.267 120.692 120.400 0.042 0.000 2.178 126 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 126 D C 2.195 178.493 176.300 -0.004 0.000 0.980 126 D CA 1.494 55.500 54.000 0.010 0.000 0.842 126 D CB -0.343 40.452 40.800 -0.008 0.000 0.948 126 D HN 0.450 nan 8.370 nan 0.000 0.472 127 A N 0.576 123.383 122.820 -0.022 0.000 1.933 127 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 127 A C 2.131 179.716 177.584 0.001 0.000 1.175 127 A CA 1.681 53.688 52.037 -0.050 0.000 0.628 127 A CB -0.468 18.440 19.000 -0.154 0.000 0.814 127 A HN 0.254 nan 8.150 nan 0.000 0.444 128 V N -1.030 118.911 119.914 0.046 0.000 3.514 128 V HA 0.209 4.329 4.120 -0.000 0.000 0.301 128 V C 0.657 176.774 176.094 0.039 0.000 1.346 128 V CA 0.017 62.352 62.300 0.059 0.000 1.156 128 V CB -1.536 30.346 31.823 0.099 0.000 1.029 128 V HN 0.621 nan 8.190 nan 0.000 0.428 129 R N 0.431 120.947 120.500 0.027 0.000 2.643 129 R HA 0.549 4.889 4.340 -0.000 0.000 0.270 129 R C 1.008 177.315 176.300 0.012 0.000 1.061 129 R CA 0.461 56.572 56.100 0.019 0.000 1.107 129 R CB 0.137 30.445 30.300 0.014 0.000 0.999 129 R HN 0.862 nan 8.270 nan 0.000 0.460 130 G N 0.432 109.238 108.800 0.009 0.000 2.132 130 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.234 130 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.234 130 G C -0.086 174.817 174.900 0.005 0.000 0.989 130 G CA 0.380 45.483 45.100 0.005 0.000 0.676 130 G HN 0.797 nan 8.290 nan 0.000 0.522 131 T N -1.005 113.553 114.554 0.007 0.000 2.901 131 T HA 0.566 4.916 4.350 -0.000 0.000 0.293 131 T C 1.295 175.992 174.700 -0.006 0.000 1.084 131 T CA -0.027 62.076 62.100 0.005 0.000 1.008 131 T CB 1.415 70.294 68.868 0.020 0.000 1.170 131 T HN 0.353 nan 8.240 nan 0.000 0.509 132 K N 0.644 121.031 120.400 -0.022 0.000 2.426 132 K HA 0.452 4.772 4.320 -0.000 0.000 0.193 132 K C 0.771 177.330 176.600 -0.067 0.000 1.028 132 K CA -0.137 56.123 56.287 -0.044 0.000 1.047 132 K CB 0.219 32.681 32.500 -0.062 0.000 0.821 132 K HN 0.451 nan 8.250 nan 0.000 0.513 133 A N 1.986 124.778 122.820 -0.046 0.000 2.498 133 A HA 0.179 4.499 4.320 -0.000 0.000 0.239 133 A C -0.753 176.832 177.584 0.001 0.000 1.068 133 A CA -0.012 51.997 52.037 -0.047 0.000 0.766 133 A CB 0.167 19.174 19.000 0.011 0.000 1.003 133 A HN 0.358 nan 8.150 nan 0.000 0.497 134 K N 1.444 121.864 120.400 0.033 0.000 2.259 134 K HA 0.531 4.851 4.320 -0.000 0.000 0.252 134 K C -0.745 175.947 176.600 0.153 0.000 0.936 134 K CA -0.526 55.838 56.287 0.127 0.000 0.810 134 K CB 1.729 34.365 32.500 0.227 0.000 1.143 134 K HN 0.508 nan 8.250 nan 0.000 0.427 135 I N 3.466 124.088 120.570 0.087 0.000 2.352 135 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 135 I C 0.254 176.343 176.117 -0.045 0.000 1.036 135 I CA -0.114 61.194 61.300 0.013 0.000 1.336 135 I CB 0.337 38.347 38.000 0.017 0.000 1.407 135 I HN 0.455 nan 8.210 nan 0.000 0.497 136 R N 4.061 124.498 120.500 -0.104 0.000 2.778 136 R HA 0.422 4.762 4.340 -0.000 0.000 0.277 136 R C -0.657 175.550 176.300 -0.155 0.000 0.977 136 R CA -0.869 55.144 56.100 -0.145 0.000 0.950 136 R CB 2.100 32.248 30.300 -0.253 0.000 1.165 136 R HN 0.569 nan 8.270 nan 0.000 0.474 137 D N -0.255 120.081 120.400 -0.107 0.000 2.506 137 D HA 0.313 4.953 4.640 -0.000 0.000 0.272 137 D C 0.245 176.521 176.300 -0.039 0.000 1.214 137 D CA -0.371 53.569 54.000 -0.101 0.000 1.067 137 D CB 0.588 41.340 40.800 -0.080 0.000 1.117 137 D HN 0.527 nan 8.370 nan 0.000 0.578 138 T N -4.456 110.071 114.554 -0.046 0.000 2.693 138 T HA 0.476 4.826 4.350 -0.000 0.000 0.278 138 T C 0.544 175.232 174.700 -0.020 0.000 0.994 138 T CA -1.023 61.065 62.100 -0.020 0.000 1.033 138 T CB 1.253 70.109 68.868 -0.020 0.000 1.342 138 T HN 0.301 nan 8.240 nan 0.000 0.538 139 R N 0.094 120.581 120.500 -0.020 0.000 2.334 139 R HA 0.178 4.518 4.340 -0.000 0.000 0.220 139 R C 0.238 176.550 176.300 0.020 0.000 0.917 139 R CA -0.024 56.071 56.100 -0.009 0.000 1.073 139 R CB 0.057 30.341 30.300 -0.026 0.000 1.056 139 R HN 0.450 nan 8.270 nan 0.000 0.506 140 K N 2.068 122.492 120.400 0.039 0.000 2.480 140 K HA 0.042 4.362 4.320 -0.000 0.000 0.241 140 K C 0.069 176.722 176.600 0.088 0.000 1.261 140 K CA 0.124 56.462 56.287 0.086 0.000 1.193 140 K CB 0.288 32.903 32.500 0.191 0.000 1.598 140 K HN 0.097 nan 8.250 nan 0.000 0.278 141 T N -2.187 112.403 114.554 0.061 0.000 2.938 141 T HA 0.426 4.776 4.350 -0.000 0.000 0.285 141 T C -0.102 174.635 174.700 0.061 0.000 1.028 141 T CA -1.123 61.014 62.100 0.062 0.000 1.005 141 T CB 1.227 70.125 68.868 0.050 0.000 1.157 141 T HN -0.061 nan 8.240 nan 0.000 0.550 142 L N 2.624 123.883 121.223 0.060 0.000 2.312 142 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 142 L C -2.054 174.829 176.870 0.021 0.000 1.070 142 L CA -2.567 52.295 54.840 0.036 0.000 0.805 142 L CB 0.634 42.703 42.059 0.017 0.000 1.174 142 L HN 0.581 nan 8.230 nan 0.000 0.434 143 P HA 0.076 nan 4.420 nan 0.000 0.260 143 P C 0.768 178.071 177.300 0.006 0.000 1.185 143 P CA 0.805 63.915 63.100 0.016 0.000 0.763 143 P CB 0.612 32.319 31.700 0.012 0.000 0.776 144 G N 2.950 111.759 108.800 0.015 0.000 2.241 144 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 144 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 144 G C 0.506 175.391 174.900 -0.025 0.000 0.998 144 G CA 0.137 45.238 45.100 0.001 0.000 0.621 144 G HN 0.506 nan 8.290 nan 0.000 0.519 145 L N 0.201 121.413 121.223 -0.019 0.000 2.906 145 L HA 0.373 4.713 4.340 -0.000 0.000 0.255 145 L C 2.280 179.145 176.870 -0.008 0.000 1.166 145 L CA 0.258 55.079 54.840 -0.032 0.000 0.977 145 L CB 0.174 42.209 42.059 -0.040 0.000 1.313 145 L HN 0.268 nan 8.230 nan 0.000 0.549 146 R N 1.539 122.048 120.500 0.015 0.000 2.094 146 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 146 R C 2.293 178.606 176.300 0.021 0.000 1.137 146 R CA 2.014 58.142 56.100 0.045 0.000 0.943 146 R CB -0.153 30.205 30.300 0.096 0.000 0.850 146 R HN 0.340 nan 8.270 nan 0.000 0.433 147 A N 1.053 123.827 122.820 -0.077 0.000 1.908 147 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 147 A C 2.264 179.771 177.584 -0.128 0.000 1.181 147 A CA 1.463 53.370 52.037 -0.216 0.000 0.627 147 A CB -0.574 17.865 19.000 -0.934 0.000 0.818 147 A HN 0.386 nan 8.150 nan 0.000 0.445 148 L N -1.079 120.073 121.223 -0.119 0.000 2.027 148 L HA -0.227 4.113 4.340 -0.000 0.000 0.206 148 L C 2.915 179.847 176.870 0.104 0.000 1.074 148 L CA 1.577 56.414 54.840 -0.005 0.000 0.745 148 L CB -0.712 41.326 42.059 -0.034 0.000 0.898 148 L HN 0.511 nan 8.230 nan 0.000 0.433 149 Q N -0.192 119.652 119.800 0.073 0.000 2.119 149 Q HA -0.223 4.117 4.340 -0.000 0.000 0.201 149 Q C 2.170 178.192 176.000 0.038 0.000 0.972 149 Q CA 1.234 57.080 55.803 0.071 0.000 0.847 149 Q CB 0.006 28.791 28.738 0.078 0.000 0.903 149 Q HN 0.211 nan 8.270 nan 0.000 0.433 150 K N 0.271 120.701 120.400 0.050 0.000 2.057 150 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 150 K C 1.741 178.370 176.600 0.049 0.000 1.050 150 K CA 1.041 57.355 56.287 0.045 0.000 0.935 150 K CB -0.428 32.119 32.500 0.079 0.000 0.715 150 K HN 0.243 nan 8.250 nan 0.000 0.439 151 Y N 0.418 120.700 120.300 -0.030 0.000 2.145 151 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 151 Y C 1.861 177.747 175.900 -0.024 0.000 1.145 151 Y CA 1.738 59.820 58.100 -0.030 0.000 1.148 151 Y CB -0.606 37.821 38.460 -0.055 0.000 0.981 151 Y HN 0.045 nan 8.280 nan 0.000 0.507 152 A N 0.119 122.825 122.820 -0.190 0.000 1.972 152 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 152 A C 2.380 179.831 177.584 -0.221 0.000 1.169 152 A CA 2.098 53.978 52.037 -0.262 0.000 0.635 152 A CB -1.607 17.353 19.000 -0.067 0.000 0.810 152 A HN 0.670 nan 8.150 nan 0.000 0.446 153 V N -1.721 118.103 119.914 -0.150 0.000 2.453 153 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 153 V C 2.179 178.195 176.094 -0.130 0.000 1.048 153 V CA 2.132 64.358 62.300 -0.124 0.000 1.049 153 V CB -0.812 30.949 31.823 -0.103 0.000 0.672 153 V HN 0.526 nan 8.190 nan 0.000 0.457 154 R N 0.077 120.484 120.500 -0.155 0.000 2.081 154 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 154 R C 2.423 178.616 176.300 -0.179 0.000 1.131 154 R CA 2.088 58.105 56.100 -0.137 0.000 0.960 154 R CB -0.625 29.604 30.300 -0.118 0.000 0.856 154 R HN 0.644 nan 8.270 nan 0.000 0.436 155 T N -0.796 113.569 114.554 -0.315 0.000 2.833 155 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 155 T C 1.581 176.190 174.700 -0.151 0.000 1.054 155 T CA 1.341 63.271 62.100 -0.282 0.000 1.135 155 T CB -0.230 68.377 68.868 -0.435 0.000 0.869 155 T HN 0.488 nan 8.240 nan 0.000 0.466 156 G N -0.011 108.710 108.800 -0.132 0.000 2.744 156 G HA2 0.338 4.298 3.960 -0.000 0.000 0.211 156 G HA3 0.338 4.298 3.960 -0.000 0.000 0.211 156 G C 1.108 175.984 174.900 -0.040 0.000 1.143 156 G CA 0.503 45.561 45.100 -0.070 0.000 0.788 156 G HN 0.789 nan 8.290 nan 0.000 0.534 157 G N -1.731 107.039 108.800 -0.049 0.000 2.168 157 G HA2 0.068 4.028 3.960 -0.000 0.000 0.197 157 G HA3 0.068 4.028 3.960 -0.000 0.000 0.197 157 G C 0.626 175.519 174.900 -0.012 0.000 0.997 157 G CA 0.108 45.195 45.100 -0.021 0.000 0.658 157 G HN 0.949 nan 8.290 nan 0.000 0.513 158 G N -1.133 107.648 108.800 -0.032 0.000 2.535 158 G HA2 0.772 4.732 3.960 -0.000 0.000 0.303 158 G HA3 0.772 4.732 3.960 -0.000 0.000 0.303 158 G C 0.008 174.890 174.900 -0.030 0.000 1.237 158 G CA 0.067 45.148 45.100 -0.031 0.000 0.986 158 G HN 1.591 nan 8.290 nan 0.000 0.494 159 V N -0.664 119.230 119.914 -0.032 0.000 2.656 159 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 159 V C -0.810 175.253 176.094 -0.051 0.000 1.051 159 V CA -1.405 60.876 62.300 -0.031 0.000 0.893 159 V CB 1.691 33.506 31.823 -0.014 0.000 0.999 159 V HN 0.579 nan 8.190 nan 0.000 0.426 160 N N 3.716 122.403 118.700 -0.022 0.000 2.518 160 N HA 0.276 5.016 4.740 -0.000 0.000 0.266 160 N C 0.020 175.546 175.510 0.027 0.000 1.196 160 N CA 0.103 53.155 53.050 0.004 0.000 0.947 160 N CB 0.842 39.349 38.487 0.034 0.000 1.098 160 N HN 1.029 nan 8.380 nan 0.000 0.450 161 H N 1.718 120.728 119.070 -0.100 0.000 4.373 161 H HA 0.303 4.859 4.556 0.000 0.000 0.135 161 H C 0.055 175.339 175.328 -0.073 0.000 1.480 161 H CA -0.492 55.481 56.048 -0.124 0.000 1.286 161 H CB 0.779 30.448 29.762 -0.154 0.000 1.282 161 H HN 0.257 nan 8.280 nan 0.000 0.482 162 R N 1.584 121.884 120.500 -0.333 0.000 2.438 162 R HA 0.090 4.430 4.340 -0.000 0.000 0.287 162 R C 0.883 177.117 176.300 -0.110 0.000 1.077 162 R CA -0.077 55.852 56.100 -0.286 0.000 1.034 162 R CB 0.985 31.022 30.300 -0.437 0.000 0.993 162 R HN 0.540 nan 8.270 nan 0.000 0.459 163 L N 1.183 122.373 121.223 -0.056 0.000 2.416 163 L HA 0.183 4.523 4.340 -0.000 0.000 0.216 163 L C 1.192 178.059 176.870 -0.005 0.000 1.098 163 L CA 0.388 55.231 54.840 0.006 0.000 0.840 163 L CB 0.202 42.281 42.059 0.033 0.000 0.981 163 L HN 0.785 nan 8.230 nan 0.000 0.462 164 G N -1.910 106.862 108.800 -0.046 0.000 2.561 164 G HA2 0.295 4.255 3.960 -0.000 0.000 0.310 164 G HA3 0.295 4.255 3.960 -0.000 0.000 0.310 164 G C -0.560 174.305 174.900 -0.059 0.000 1.292 164 G CA -0.612 44.464 45.100 -0.041 0.000 0.811 164 G HN -0.305 nan 8.290 nan 0.000 0.482 165 L N 0.779 121.974 121.223 -0.046 0.000 2.240 165 L HA 0.240 4.580 4.340 -0.000 0.000 0.211 165 L C 2.614 179.452 176.870 -0.053 0.000 1.106 165 L CA 2.377 57.191 54.840 -0.044 0.000 0.793 165 L CB -0.558 41.486 42.059 -0.026 0.000 0.927 165 L HN 0.713 nan 8.230 nan 0.000 0.446 166 G N -2.366 106.400 108.800 -0.056 0.000 3.088 166 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 166 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 166 G C 1.148 176.010 174.900 -0.062 0.000 1.159 166 G CA 0.291 45.356 45.100 -0.058 0.000 0.760 166 G HN 0.297 nan 8.290 nan 0.000 0.550 167 D N 0.779 121.138 120.400 -0.069 0.000 2.116 167 D HA 0.117 4.757 4.640 -0.000 0.000 0.193 167 D C 1.302 177.565 176.300 -0.061 0.000 0.998 167 D CA 1.664 55.622 54.000 -0.070 0.000 0.836 167 D CB 0.106 40.854 40.800 -0.086 0.000 0.951 167 D HN 0.387 nan 8.370 nan 0.000 0.449 168 A N -1.633 121.146 122.820 -0.069 0.000 2.602 168 A HA 0.751 5.071 4.320 -0.000 0.000 0.290 168 A C -1.497 176.051 177.584 -0.060 0.000 1.114 168 A CA -0.243 51.762 52.037 -0.053 0.000 0.683 168 A CB 1.233 20.206 19.000 -0.044 0.000 1.281 168 A HN 0.146 nan 8.150 nan 0.000 0.416 169 A N 0.869 123.659 122.820 -0.051 0.000 2.252 169 A HA 0.603 4.923 4.320 -0.000 0.000 0.309 169 A C -0.640 176.912 177.584 -0.054 0.000 1.285 169 A CA -0.284 51.712 52.037 -0.068 0.000 0.900 169 A CB 0.181 19.140 19.000 -0.068 0.000 1.157 169 A HN 1.310 nan 8.150 nan 0.000 0.536 170 L N 5.230 126.417 121.223 -0.061 0.000 2.342 170 L HA 0.517 4.857 4.340 -0.000 0.000 0.276 170 L C -1.179 175.701 176.870 0.016 0.000 0.997 170 L CA -0.452 54.380 54.840 -0.013 0.000 0.838 170 L CB 0.834 42.891 42.059 -0.004 0.000 1.224 170 L HN 0.662 nan 8.230 nan 0.000 0.416 171 I N 5.743 126.337 120.570 0.039 0.000 2.352 171 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 171 I C 0.378 176.612 176.117 0.195 0.000 1.036 171 I CA 0.127 61.506 61.300 0.132 0.000 1.336 171 I CB 0.759 38.796 38.000 0.061 0.000 1.407 171 I HN 0.524 nan 8.210 nan 0.000 0.497 172 K N 4.562 125.156 120.400 0.324 0.000 2.312 172 K HA 0.301 4.621 4.320 -0.000 0.000 0.236 172 K C 0.703 177.314 176.600 0.019 0.000 1.079 172 K CA -0.797 55.548 56.287 0.096 0.000 0.900 172 K CB 0.879 33.383 32.500 0.007 0.000 1.297 172 K HN 0.561 nan 8.250 nan 0.000 0.498 173 D N 0.848 121.233 120.400 -0.024 0.000 2.133 173 D HA -0.272 4.368 4.640 -0.000 0.000 0.192 173 D C 0.815 177.070 176.300 -0.074 0.000 1.001 173 D CA 1.640 55.621 54.000 -0.031 0.000 0.844 173 D CB -0.390 40.394 40.800 -0.028 0.000 0.944 173 D HN 0.378 nan 8.370 nan 0.000 0.447 174 N N 0.932 119.523 118.700 -0.181 0.000 2.069 174 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 174 N C 1.868 177.261 175.510 -0.194 0.000 1.031 174 N CA 1.212 54.124 53.050 -0.230 0.000 0.852 174 N CB -0.620 37.651 38.487 -0.361 0.000 1.018 174 N HN 0.502 nan 8.380 nan 0.000 0.423 175 H N 0.717 119.788 119.070 0.002 0.000 2.357 175 H HA 0.053 4.609 4.556 -0.000 0.000 0.301 175 H C 2.426 177.756 175.328 0.004 0.000 1.082 175 H CA 0.524 56.573 56.048 0.001 0.000 1.342 175 H CB -0.531 29.231 29.762 -0.001 0.000 1.389 175 H HN -0.022 nan 8.280 nan 0.000 0.511 176 V N 1.570 121.548 119.914 0.106 0.000 2.282 176 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 176 V C 2.865 178.983 176.094 0.039 0.000 1.057 176 V CA 1.775 64.113 62.300 0.063 0.000 1.032 176 V CB -1.118 30.731 31.823 0.044 0.000 0.645 176 V HN 0.485 nan 8.190 nan 0.000 0.447 177 A N 0.072 122.903 122.820 0.019 0.000 1.851 177 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 177 A C 2.461 180.056 177.584 0.017 0.000 1.195 177 A CA 2.432 54.475 52.037 0.010 0.000 0.622 177 A CB -1.076 17.920 19.000 -0.007 0.000 0.831 177 A HN 0.610 nan 8.150 nan 0.000 0.444 178 A N -0.400 122.434 122.820 0.023 0.000 1.940 178 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 178 A C 2.449 180.052 177.584 0.033 0.000 1.176 178 A CA 2.303 54.358 52.037 0.029 0.000 0.631 178 A CB -0.938 18.089 19.000 0.044 0.000 0.814 178 A HN 1.154 nan 8.150 nan 0.000 0.446 179 A N -2.543 120.303 122.820 0.042 0.000 2.014 179 A HA 0.374 4.694 4.320 -0.000 0.000 0.218 179 A C 2.079 179.679 177.584 0.026 0.000 1.163 179 A CA 1.715 53.773 52.037 0.035 0.000 0.652 179 A CB -0.611 18.415 19.000 0.042 0.000 0.808 179 A HN 1.822 nan 8.150 nan 0.000 0.449 180 G N -1.584 107.231 108.800 0.025 0.000 2.792 180 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.201 180 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.201 180 G C 0.512 175.425 174.900 0.022 0.000 1.322 180 G CA 0.559 45.671 45.100 0.020 0.000 0.910 180 G HN 1.813 nan 8.290 nan 0.000 0.535 181 S N -0.674 115.041 115.700 0.025 0.000 2.697 181 S HA 0.716 5.186 4.470 -0.000 0.000 0.289 181 S C 1.185 175.805 174.600 0.033 0.000 1.149 181 S CA 0.338 58.554 58.200 0.027 0.000 0.850 181 S CB 1.768 64.983 63.200 0.024 0.000 1.151 181 S HN 1.151 nan 8.310 nan 0.000 0.491 182 V N 1.306 121.241 119.914 0.035 0.000 2.287 182 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 182 V C 2.701 178.816 176.094 0.033 0.000 1.053 182 V CA 2.055 64.378 62.300 0.040 0.000 1.027 182 V CB -1.707 30.140 31.823 0.041 0.000 0.646 182 V HN 0.962 nan 8.190 nan 0.000 0.447 183 V N -1.390 118.540 119.914 0.028 0.000 2.490 183 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 183 V C 2.108 178.214 176.094 0.019 0.000 1.061 183 V CA 2.201 64.514 62.300 0.022 0.000 1.064 183 V CB -0.921 30.914 31.823 0.020 0.000 0.670 183 V HN 0.425 nan 8.190 nan 0.000 0.461 184 D N 1.481 121.894 120.400 0.021 0.000 2.084 184 D HA -0.058 4.582 4.640 -0.000 0.000 0.196 184 D C 2.373 178.685 176.300 0.019 0.000 0.985 184 D CA 2.030 56.042 54.000 0.019 0.000 0.826 184 D CB -0.379 40.433 40.800 0.021 0.000 0.978 184 D HN 0.562 nan 8.370 nan 0.000 0.456 185 A N 1.174 124.011 122.820 0.028 0.000 1.883 185 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 185 A C 2.379 179.969 177.584 0.010 0.000 1.186 185 A CA 0.967 53.022 52.037 0.030 0.000 0.624 185 A CB -0.984 18.054 19.000 0.063 0.000 0.822 185 A HN 0.242 nan 8.150 nan 0.000 0.444 186 L N -0.999 120.232 121.223 0.014 0.000 2.013 186 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 186 L C 2.877 179.746 176.870 -0.002 0.000 1.073 186 L CA 1.523 56.366 54.840 0.005 0.000 0.753 186 L CB -0.272 41.794 42.059 0.012 0.000 0.890 186 L HN 0.323 nan 8.230 nan 0.000 0.432 187 R N -0.328 120.173 120.500 0.003 0.000 2.066 187 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 187 R C 2.194 178.492 176.300 -0.005 0.000 1.131 187 R CA 1.399 57.500 56.100 0.000 0.000 0.955 187 R CB -1.187 29.116 30.300 0.004 0.000 0.851 187 R HN 0.456 nan 8.270 nan 0.000 0.432 188 A N 0.784 123.601 122.820 -0.004 0.000 1.873 188 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 188 A C 2.498 180.070 177.584 -0.020 0.000 1.193 188 A CA 2.085 54.116 52.037 -0.009 0.000 0.629 188 A CB -0.802 18.195 19.000 -0.005 0.000 0.826 188 A HN 0.115 nan 8.150 nan 0.000 0.447 189 V N 0.165 120.060 119.914 -0.031 0.000 2.407 189 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 189 V C 2.694 178.768 176.094 -0.033 0.000 1.055 189 V CA 1.950 64.223 62.300 -0.046 0.000 1.049 189 V CB -0.857 30.924 31.823 -0.070 0.000 0.662 189 V HN 0.453 nan 8.190 nan 0.000 0.455 190 R N 0.355 120.841 120.500 -0.023 0.000 2.081 190 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 190 R C 2.116 178.407 176.300 -0.015 0.000 1.131 190 R CA 1.826 57.916 56.100 -0.017 0.000 0.960 190 R CB -0.898 29.396 30.300 -0.010 0.000 0.856 190 R HN 0.564 nan 8.270 nan 0.000 0.436 191 N N 0.359 119.050 118.700 -0.014 0.000 2.331 191 N HA -0.064 4.676 4.740 -0.000 0.000 0.180 191 N C 1.384 176.885 175.510 -0.015 0.000 1.019 191 N CA 1.128 54.170 53.050 -0.012 0.000 0.881 191 N CB 0.121 38.603 38.487 -0.009 0.000 0.972 191 N HN 0.212 nan 8.380 nan 0.000 0.435 192 A N -0.723 122.085 122.820 -0.020 0.000 1.943 192 A HA 0.551 4.871 4.320 -0.000 0.000 0.213 192 A C 1.034 178.603 177.584 -0.025 0.000 1.181 192 A CA 0.859 52.883 52.037 -0.023 0.000 0.653 192 A CB -0.005 18.979 19.000 -0.028 0.000 0.833 192 A HN 0.271 nan 8.150 nan 0.000 0.451 193 A N -0.096 122.707 122.820 -0.028 0.000 3.216 193 A HA 0.566 4.886 4.320 -0.000 0.000 0.321 193 A C -1.673 175.897 177.584 -0.024 0.000 1.042 193 A CA -0.793 51.227 52.037 -0.028 0.000 0.838 193 A CB 0.379 19.357 19.000 -0.037 0.000 1.136 193 A HN 0.180 nan 8.150 nan 0.000 0.483 194 P HA -0.160 nan 4.420 nan 0.000 0.225 194 P C 0.358 177.650 177.300 -0.013 0.000 1.148 194 P CA 1.318 64.410 63.100 -0.014 0.000 0.779 194 P CB 0.166 31.860 31.700 -0.012 0.000 0.780 195 D N -1.485 118.906 120.400 -0.015 0.000 2.339 195 D HA 0.047 4.687 4.640 -0.000 0.000 0.217 195 D C 0.350 176.640 176.300 -0.016 0.000 1.050 195 D CA -0.219 53.773 54.000 -0.014 0.000 0.856 195 D CB -0.049 40.742 40.800 -0.016 0.000 0.922 195 D HN 0.131 nan 8.370 nan 0.000 0.518 196 L N 1.257 122.469 121.223 -0.019 0.000 2.334 196 L HA 0.461 4.801 4.340 -0.000 0.000 0.276 196 L C -2.455 174.406 176.870 -0.015 0.000 1.014 196 L CA -2.297 52.530 54.840 -0.021 0.000 0.815 196 L CB 1.691 43.731 42.059 -0.031 0.000 1.268 196 L HN -0.309 nan 8.230 nan 0.000 0.428 197 P HA 0.055 nan 4.420 nan 0.000 0.263 197 P C -1.008 176.291 177.300 -0.003 0.000 1.195 197 P CA -0.068 63.032 63.100 0.000 0.000 0.762 197 P CB 0.262 31.968 31.700 0.009 0.000 0.799 198 C N 4.974 124.274 119.300 0.001 0.000 2.255 198 C HA 0.287 4.747 4.460 -0.000 0.000 0.326 198 C C 0.082 175.078 174.990 0.011 0.000 1.258 198 C CA -0.164 58.852 59.018 -0.002 0.000 1.676 198 C CB -1.010 26.727 27.740 -0.005 0.000 2.314 198 C HN 0.558 nan 8.230 nan 0.000 0.509 199 E N 3.010 123.219 120.200 0.014 0.000 2.210 199 E HA 0.571 4.921 4.350 -0.000 0.000 0.266 199 E C -1.159 175.456 176.600 0.025 0.000 0.883 199 E CA -0.445 55.973 56.400 0.030 0.000 0.761 199 E CB 2.326 32.060 29.700 0.058 0.000 1.156 199 E HN 0.466 nan 8.360 nan 0.000 0.412 200 V N 2.186 122.115 119.914 0.024 0.000 2.656 200 V HA 0.348 4.468 4.120 -0.000 0.000 0.307 200 V C -1.075 175.031 176.094 0.020 0.000 1.051 200 V CA -0.546 61.771 62.300 0.028 0.000 0.893 200 V CB 1.880 33.718 31.823 0.026 0.000 0.999 200 V HN 0.769 nan 8.190 nan 0.000 0.426 201 E N 4.412 124.629 120.200 0.029 0.000 2.156 201 E HA 0.618 4.968 4.350 -0.000 0.000 0.279 201 E C -1.007 175.607 176.600 0.024 0.000 0.965 201 E CA -0.564 55.844 56.400 0.015 0.000 0.789 201 E CB 1.820 31.535 29.700 0.026 0.000 1.098 201 E HN 0.853 nan 8.360 nan 0.000 0.397 202 V N 1.665 121.586 119.914 0.012 0.000 2.823 202 V HA 0.506 4.626 4.120 -0.000 0.000 0.312 202 V C -0.546 175.641 176.094 0.155 0.000 1.072 202 V CA -0.662 61.681 62.300 0.072 0.000 0.937 202 V CB 1.930 33.806 31.823 0.088 0.000 1.013 202 V HN 0.773 nan 8.190 nan 0.000 0.430 203 D N 1.071 121.605 120.400 0.222 0.000 2.513 203 D HA 0.333 4.973 4.640 -0.000 0.000 0.222 203 D C 0.333 176.790 176.300 0.262 0.000 1.210 203 D CA 0.525 54.713 54.000 0.314 0.000 0.825 203 D CB 0.349 41.238 40.800 0.148 0.000 1.037 203 D HN 1.022 nan 8.370 nan 0.000 0.506 204 S N -1.161 114.688 115.700 0.250 0.000 2.550 204 S HA 0.361 4.831 4.470 -0.000 0.000 0.270 204 S C 0.344 174.990 174.600 0.076 0.000 1.145 204 S CA -0.935 57.255 58.200 -0.015 0.000 0.852 204 S CB 0.911 64.106 63.200 -0.010 0.000 1.119 204 S HN 0.003 nan 8.310 nan 0.000 0.465 205 L N 0.887 122.045 121.223 -0.109 0.000 2.275 205 L HA -0.035 4.305 4.340 -0.000 0.000 0.215 205 L C 2.201 179.105 176.870 0.056 0.000 1.119 205 L CA 1.205 56.056 54.840 0.018 0.000 0.790 205 L CB -0.477 41.541 42.059 -0.068 0.000 0.919 205 L HN 0.737 nan 8.230 nan 0.000 0.443 206 E N -0.150 120.069 120.200 0.032 0.000 2.072 206 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 206 E C 2.209 178.842 176.600 0.054 0.000 0.985 206 E CA 1.012 57.435 56.400 0.038 0.000 0.801 206 E CB -0.094 29.621 29.700 0.025 0.000 0.750 206 E HN 0.456 nan 8.360 nan 0.000 0.452 207 Q N -0.083 119.759 119.800 0.069 0.000 2.119 207 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 207 Q C 2.211 178.258 176.000 0.078 0.000 0.972 207 Q CA 0.806 56.652 55.803 0.071 0.000 0.847 207 Q CB -0.139 28.648 28.738 0.082 0.000 0.903 207 Q HN 0.204 nan 8.270 nan 0.000 0.433 208 L N 1.425 122.714 121.223 0.111 0.000 1.989 208 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 208 L C 1.489 178.399 176.870 0.068 0.000 1.071 208 L CA 1.996 56.895 54.840 0.099 0.000 0.749 208 L CB -0.425 41.725 42.059 0.152 0.000 0.890 208 L HN 0.099 nan 8.230 nan 0.000 0.431 209 D N -0.080 120.359 120.400 0.065 0.000 2.182 209 D HA -0.180 4.460 4.640 -0.000 0.000 0.201 209 D C 2.159 178.483 176.300 0.039 0.000 0.986 209 D CA 1.462 55.491 54.000 0.049 0.000 0.847 209 D CB -0.208 40.619 40.800 0.045 0.000 0.942 209 D HN 0.568 nan 8.370 nan 0.000 0.467 210 A N 0.627 123.471 122.820 0.040 0.000 1.898 210 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 210 A C 2.415 180.018 177.584 0.030 0.000 1.181 210 A CA 1.849 53.906 52.037 0.033 0.000 0.620 210 A CB -0.583 18.437 19.000 0.034 0.000 0.819 210 A HN 0.238 nan 8.150 nan 0.000 0.442 211 V N -2.586 117.348 119.914 0.033 0.000 3.052 211 V HA 0.038 4.158 4.120 -0.000 0.000 0.254 211 V C 2.155 178.263 176.094 0.023 0.000 1.100 211 V CA 1.003 63.319 62.300 0.027 0.000 1.112 211 V CB -0.838 31.002 31.823 0.028 0.000 0.738 211 V HN 0.404 nan 8.190 nan 0.000 0.469 212 L N 0.894 122.132 121.223 0.026 0.000 2.013 212 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 212 L C 0.593 177.474 176.870 0.018 0.000 1.073 212 L CA 2.514 57.367 54.840 0.022 0.000 0.753 212 L CB -1.760 40.315 42.059 0.025 0.000 0.890 212 L HN 0.363 nan 8.230 nan 0.000 0.432 213 P HA -0.181 nan 4.420 nan 0.000 0.218 213 P C 0.956 178.264 177.300 0.013 0.000 1.148 213 P CA 1.286 64.395 63.100 0.016 0.000 0.822 213 P CB -0.073 31.637 31.700 0.016 0.000 0.784 214 E N 0.410 120.618 120.200 0.014 0.000 2.338 214 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 214 E C 0.463 177.069 176.600 0.011 0.000 1.007 214 E CA 0.325 56.733 56.400 0.012 0.000 0.849 214 E CB -0.618 29.090 29.700 0.013 0.000 0.774 214 E HN 0.342 nan 8.360 nan 0.000 0.506 215 K N 0.856 121.263 120.400 0.012 0.000 3.653 215 K HA -0.148 4.172 4.320 -0.000 0.000 0.275 215 K C -2.355 174.251 176.600 0.010 0.000 0.962 215 K CA 0.243 56.537 56.287 0.011 0.000 0.773 215 K CB -1.098 31.408 32.500 0.009 0.000 1.463 215 K HN 0.242 nan 8.250 nan 0.000 0.450 216 P HA 0.032 nan 4.420 nan 0.000 0.274 216 P C 0.369 177.677 177.300 0.015 0.000 1.256 216 P CA -0.039 63.068 63.100 0.011 0.000 0.795 216 P CB 0.745 32.452 31.700 0.012 0.000 1.038 217 E N -0.631 119.579 120.200 0.017 0.000 2.150 217 E HA 0.009 4.359 4.350 -0.000 0.000 0.193 217 E C 0.408 177.027 176.600 0.032 0.000 0.985 217 E CA 1.101 57.516 56.400 0.024 0.000 0.814 217 E CB -0.234 29.481 29.700 0.026 0.000 0.752 217 E HN 0.271 nan 8.360 nan 0.000 0.466 218 L N -0.561 120.679 121.223 0.030 0.000 2.545 218 L HA 0.434 4.774 4.340 -0.000 0.000 0.258 218 L C -1.758 175.123 176.870 0.017 0.000 0.942 218 L CA -0.366 54.493 54.840 0.032 0.000 0.855 218 L CB 1.625 43.706 42.059 0.038 0.000 1.374 218 L HN -0.157 nan 8.230 nan 0.000 0.411 219 I N 4.864 125.434 120.570 0.000 0.000 2.436 219 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 219 I C -1.037 175.046 176.117 -0.056 0.000 1.010 219 I CA -0.636 60.649 61.300 -0.024 0.000 1.098 219 I CB 1.892 39.870 38.000 -0.036 0.000 1.266 219 I HN 0.434 nan 8.210 nan 0.000 0.434 220 L N 6.908 128.094 121.223 -0.061 0.000 2.257 220 L HA 0.367 4.707 4.340 -0.000 0.000 0.290 220 L C -0.277 176.477 176.870 -0.193 0.000 1.044 220 L CA -0.179 54.606 54.840 -0.091 0.000 0.810 220 L CB 0.861 42.898 42.059 -0.037 0.000 1.193 220 L HN 0.408 nan 8.230 nan 0.000 0.425 221 L N 3.420 124.447 121.223 -0.328 0.000 2.363 221 L HA 0.167 4.507 4.340 -0.000 0.000 0.286 221 L C -0.044 176.585 176.870 -0.402 0.000 1.106 221 L CA -0.272 54.139 54.840 -0.715 0.000 0.859 221 L CB 0.203 41.687 42.059 -0.958 0.000 1.223 221 L HN 0.533 nan 8.230 nan 0.000 0.446 222 D N 4.890 125.179 120.400 -0.185 0.000 2.365 222 D HA 0.050 4.690 4.640 -0.000 0.000 0.237 222 D C 0.303 176.717 176.300 0.191 0.000 1.190 222 D CA 0.029 54.041 54.000 0.020 0.000 0.867 222 D CB 0.272 41.101 40.800 0.049 0.000 1.050 222 D HN 0.413 nan 8.370 nan 0.000 0.491 223 N N 3.263 122.049 118.700 0.144 0.000 2.727 223 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 223 N C -1.028 174.676 175.510 0.322 0.000 1.040 223 N CA 0.519 53.678 53.050 0.182 0.000 0.712 223 N CB -0.989 37.572 38.487 0.124 0.000 0.912 223 N HN 0.299 nan 8.380 nan 0.000 0.545 224 F N 0.847 120.812 119.950 0.024 0.000 2.397 224 F HA 0.566 5.093 4.527 0.000 0.000 0.331 224 F C 1.261 177.100 175.800 0.065 0.000 1.090 224 F CA -1.055 56.934 58.000 -0.018 0.000 1.065 224 F CB 0.895 39.873 39.000 -0.038 0.000 1.184 224 F HN 0.165 nan 8.300 nan 0.000 0.499 225 A N 2.374 125.190 122.820 -0.007 0.000 2.346 225 A HA 0.399 4.719 4.320 -0.000 0.000 0.252 225 A C 1.114 178.612 177.584 -0.144 0.000 1.089 225 A CA -0.420 51.589 52.037 -0.047 0.000 0.797 225 A CB 0.158 19.038 19.000 -0.199 0.000 1.047 225 A HN 0.663 nan 8.150 nan 0.000 0.494 226 V N 0.937 120.688 119.914 -0.273 0.000 2.332 226 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 226 V C 2.290 178.320 176.094 -0.107 0.000 1.055 226 V CA 2.340 64.398 62.300 -0.405 0.000 1.038 226 V CB -1.211 30.343 31.823 -0.449 0.000 0.651 226 V HN 1.059 nan 8.190 nan 0.000 0.450 227 W N 0.874 122.130 121.300 -0.073 0.000 2.363 227 W HA -0.188 4.472 4.660 0.000 0.000 0.296 227 W C 1.867 178.393 176.519 0.011 0.000 1.212 227 W CA 1.223 58.549 57.345 -0.033 0.000 1.260 227 W CB -1.004 28.435 29.460 -0.036 0.000 1.131 227 W HN 0.288 nan 8.180 nan 0.000 0.530 228 Q N 0.716 119.989 119.800 -0.878 0.000 2.167 228 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 228 Q C 2.306 178.281 176.000 -0.042 0.000 0.970 228 Q CA 2.427 57.775 55.803 -0.759 0.000 0.855 228 Q CB -0.432 27.645 28.738 -1.101 0.000 0.911 228 Q HN 0.198 nan 8.270 nan 0.000 0.438 229 T N 0.748 115.346 114.554 0.074 0.000 2.821 229 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 229 T C 1.735 176.487 174.700 0.088 0.000 1.046 229 T CA 1.423 63.619 62.100 0.159 0.000 1.139 229 T CB -0.146 68.821 68.868 0.165 0.000 0.871 229 T HN 0.177 nan 8.240 nan 0.000 0.454 230 Q N 1.238 121.076 119.800 0.063 0.000 2.050 230 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 230 Q C 2.296 178.348 176.000 0.086 0.000 0.980 230 Q CA 2.039 57.885 55.803 0.072 0.000 0.840 230 Q CB -0.973 27.818 28.738 0.089 0.000 0.898 230 Q HN 0.472 nan 8.270 nan 0.000 0.424 231 T N 0.497 115.117 114.554 0.109 0.000 2.684 231 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 231 T C 1.773 176.531 174.700 0.095 0.000 1.036 231 T CA 1.631 63.800 62.100 0.115 0.000 1.148 231 T CB -0.786 68.162 68.868 0.134 0.000 0.863 231 T HN 0.478 nan 8.240 nan 0.000 0.436 232 A N 0.956 123.845 122.820 0.114 0.000 1.940 232 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 232 A C 2.610 180.228 177.584 0.057 0.000 1.176 232 A CA 1.530 53.633 52.037 0.109 0.000 0.631 232 A CB -1.083 18.000 19.000 0.138 0.000 0.814 232 A HN 0.366 nan 8.150 nan 0.000 0.446 233 V N -0.301 119.642 119.914 0.048 0.000 2.307 233 V HA -0.319 3.801 4.120 -0.000 0.000 0.245 233 V C 2.647 178.758 176.094 0.030 0.000 1.045 233 V CA 2.282 64.599 62.300 0.027 0.000 1.024 233 V CB -0.921 30.917 31.823 0.024 0.000 0.651 233 V HN 0.653 nan 8.190 nan 0.000 0.449 234 Q N -0.326 119.500 119.800 0.042 0.000 2.061 234 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 234 Q C 2.492 178.514 176.000 0.037 0.000 0.984 234 Q CA 1.843 57.669 55.803 0.039 0.000 0.846 234 Q CB -0.249 28.519 28.738 0.050 0.000 0.902 234 Q HN 0.575 nan 8.270 nan 0.000 0.421 235 R N 0.145 120.673 120.500 0.046 0.000 2.096 235 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 235 R C 2.416 178.735 176.300 0.031 0.000 1.127 235 R CA 0.900 57.025 56.100 0.042 0.000 0.968 235 R CB -0.254 30.077 30.300 0.053 0.000 0.861 235 R HN 0.110 nan 8.270 nan 0.000 0.440 236 R N 1.576 122.093 120.500 0.027 0.000 2.073 236 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 236 R C 1.071 177.378 176.300 0.012 0.000 1.134 236 R CA 1.915 58.025 56.100 0.017 0.000 0.952 236 R CB -0.512 29.793 30.300 0.009 0.000 0.850 236 R HN 0.117 nan 8.270 nan 0.000 0.433 237 D N 0.048 120.455 120.400 0.011 0.000 2.182 237 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 237 D C 1.827 178.133 176.300 0.010 0.000 0.986 237 D CA 1.888 55.893 54.000 0.008 0.000 0.847 237 D CB -0.009 40.796 40.800 0.008 0.000 0.942 237 D HN 0.440 nan 8.370 nan 0.000 0.467 238 S N -0.795 114.914 115.700 0.015 0.000 2.470 238 S HA 0.111 4.581 4.470 -0.000 0.000 0.222 238 S C 1.766 176.375 174.600 0.015 0.000 1.024 238 S CA -0.053 58.156 58.200 0.015 0.000 0.931 238 S CB 0.319 63.530 63.200 0.019 0.000 0.791 238 S HN 0.138 nan 8.310 nan 0.000 0.513 239 R N 0.892 121.402 120.500 0.016 0.000 2.221 239 R HA 0.494 4.834 4.340 -0.000 0.000 0.195 239 R C 0.251 176.559 176.300 0.013 0.000 0.956 239 R CA 0.723 56.832 56.100 0.016 0.000 1.064 239 R CB 0.444 30.756 30.300 0.020 0.000 1.049 239 R HN 0.374 nan 8.270 nan 0.000 0.534 240 A N 1.263 124.090 122.820 0.012 0.000 3.307 240 A HA 0.351 4.671 4.320 -0.000 0.000 0.289 240 A C -2.361 175.227 177.584 0.006 0.000 1.138 240 A CA -1.019 51.024 52.037 0.010 0.000 0.860 240 A CB 0.753 19.759 19.000 0.011 0.000 1.318 240 A HN -0.099 nan 8.150 nan 0.000 0.551 241 P HA -0.187 nan 4.420 nan 0.000 0.222 241 P C 1.603 178.902 177.300 -0.002 0.000 1.142 241 P CA 2.288 65.388 63.100 0.000 0.000 0.788 241 P CB 0.080 31.781 31.700 0.001 0.000 0.767 242 T N -4.984 109.571 114.554 0.002 0.000 3.067 242 T HA 0.070 4.420 4.350 -0.000 0.000 0.257 242 T C 0.766 175.469 174.700 0.005 0.000 1.105 242 T CA 0.004 62.106 62.100 0.003 0.000 1.104 242 T CB -0.783 68.089 68.868 0.006 0.000 0.925 242 T HN -0.180 nan 8.240 nan 0.000 0.498 243 V N 4.067 123.984 119.914 0.005 0.000 2.470 243 V HA 0.241 4.361 4.120 -0.000 0.000 0.276 243 V C 0.614 176.709 176.094 0.003 0.000 1.040 243 V CA -0.376 61.928 62.300 0.007 0.000 1.008 243 V CB 0.265 32.092 31.823 0.007 0.000 0.990 243 V HN 0.461 nan 8.190 nan 0.000 0.477 244 M N 5.279 124.889 119.600 0.016 0.000 2.255 244 M HA 0.424 4.904 4.480 -0.000 0.000 0.336 244 M C -0.639 175.669 176.300 0.014 0.000 1.135 244 M CA -0.414 54.898 55.300 0.019 0.000 1.145 244 M CB 1.119 33.779 32.600 0.099 0.000 1.473 244 M HN 0.319 nan 8.290 nan 0.000 0.462 245 L N 1.656 122.872 121.223 -0.011 0.000 2.365 245 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 245 L C -0.405 176.470 176.870 0.007 0.000 1.000 245 L CA -0.279 54.547 54.840 -0.024 0.000 0.819 245 L CB 1.836 43.866 42.059 -0.048 0.000 1.284 245 L HN 0.715 nan 8.230 nan 0.000 0.418 246 E N 1.207 121.404 120.200 -0.005 0.000 2.263 246 E HA 0.524 4.874 4.350 -0.000 0.000 0.268 246 E C -1.337 175.226 176.600 -0.062 0.000 0.884 246 E CA -0.419 55.993 56.400 0.020 0.000 0.766 246 E CB 1.455 31.172 29.700 0.028 0.000 1.196 246 E HN 0.576 nan 8.360 nan 0.000 0.416 247 S N 2.283 117.951 115.700 -0.054 0.000 2.523 247 S HA 0.380 4.850 4.470 -0.000 0.000 0.275 247 S C -0.634 173.890 174.600 -0.127 0.000 1.281 247 S CA -0.484 57.653 58.200 -0.105 0.000 1.050 247 S CB 1.316 64.461 63.200 -0.091 0.000 0.937 247 S HN 0.422 nan 8.310 nan 0.000 0.492 248 S N 2.001 117.623 115.700 -0.129 0.000 2.619 248 S HA 0.761 5.231 4.470 -0.000 0.000 0.280 248 S C 0.318 174.873 174.600 -0.075 0.000 1.150 248 S CA 0.315 58.456 58.200 -0.100 0.000 0.978 248 S CB 0.806 63.965 63.200 -0.067 0.000 1.041 248 S HN 1.150 nan 8.310 nan 0.000 0.485 249 G N 3.581 112.340 108.800 -0.068 0.000 1.674 249 G HA2 0.016 3.976 3.960 -0.000 0.000 0.192 249 G HA3 0.016 3.976 3.960 -0.000 0.000 0.192 249 G C 0.602 175.491 174.900 -0.018 0.000 1.551 249 G CA 0.062 45.147 45.100 -0.024 0.000 1.320 249 G HN 1.535 nan 8.290 nan 0.000 0.432 250 G N 0.898 109.687 108.800 -0.019 0.000 3.574 250 G HA2 0.507 4.467 3.960 -0.000 0.000 0.262 250 G HA3 0.507 4.467 3.960 -0.000 0.000 0.262 250 G C -0.236 174.647 174.900 -0.029 0.000 1.231 250 G CA 0.096 45.209 45.100 0.022 0.000 1.608 250 G HN 0.403 nan 8.290 nan 0.000 0.628 251 L N 1.617 122.805 121.223 -0.059 0.000 2.307 251 L HA 0.625 4.965 4.340 -0.000 0.000 0.282 251 L C 0.537 177.542 176.870 0.225 0.000 1.051 251 L CA -0.678 54.161 54.840 -0.001 0.000 0.804 251 L CB 1.646 43.695 42.059 -0.016 0.000 1.197 251 L HN 0.241 nan 8.230 nan 0.000 0.431 252 S N 1.722 117.558 115.700 0.226 0.000 2.595 252 S HA 0.454 4.924 4.470 -0.000 0.000 0.281 252 S C 0.412 174.933 174.600 -0.133 0.000 1.117 252 S CA -0.730 57.567 58.200 0.161 0.000 0.873 252 S CB 1.230 64.481 63.200 0.085 0.000 1.108 252 S HN 0.396 nan 8.310 nan 0.000 0.477 253 L N 1.428 122.383 121.223 -0.447 0.000 2.191 253 L HA -0.043 4.297 4.340 -0.000 0.000 0.212 253 L C 2.555 179.179 176.870 -0.410 0.000 1.103 253 L CA 1.806 56.114 54.840 -0.886 0.000 0.769 253 L CB -0.948 40.622 42.059 -0.815 0.000 0.908 253 L HN 0.809 nan 8.230 nan 0.000 0.438 254 Q N -1.317 118.365 119.800 -0.196 0.000 2.172 254 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 254 Q C 1.878 177.857 176.000 -0.035 0.000 0.964 254 Q CA 1.753 57.498 55.803 -0.097 0.000 0.855 254 Q CB -1.282 27.431 28.738 -0.042 0.000 0.918 254 Q HN 0.658 nan 8.270 nan 0.000 0.444 255 T N -2.375 112.194 114.554 0.024 0.000 3.081 255 T HA 0.443 4.793 4.350 -0.000 0.000 0.250 255 T C 1.900 176.733 174.700 0.222 0.000 1.100 255 T CA 0.455 62.648 62.100 0.154 0.000 1.038 255 T CB 0.078 69.126 68.868 0.299 0.000 0.962 255 T HN 0.255 nan 8.240 nan 0.000 0.516 256 A N 2.299 125.159 122.820 0.067 0.000 1.884 256 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 256 A C 2.807 180.483 177.584 0.154 0.000 1.197 256 A CA 2.192 54.299 52.037 0.117 0.000 0.637 256 A CB -1.539 17.408 19.000 -0.089 0.000 0.827 256 A HN 0.782 nan 8.150 nan 0.000 0.450 257 A N -1.451 121.409 122.820 0.067 0.000 1.972 257 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 257 A C 2.288 179.915 177.584 0.073 0.000 1.169 257 A CA 2.299 54.371 52.037 0.059 0.000 0.635 257 A CB -1.230 17.779 19.000 0.016 0.000 0.810 257 A HN 0.486 nan 8.150 nan 0.000 0.446 258 T N -1.228 113.372 114.554 0.076 0.000 2.674 258 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 258 T C 1.746 176.455 174.700 0.015 0.000 1.039 258 T CA 1.813 63.925 62.100 0.021 0.000 1.150 258 T CB -0.475 68.380 68.868 -0.021 0.000 0.864 258 T HN 0.547 nan 8.240 nan 0.000 0.427 259 Y N 1.467 121.797 120.300 0.051 0.000 2.145 259 Y HA -0.032 4.518 4.550 0.000 0.000 0.286 259 Y C 2.786 178.711 175.900 0.042 0.000 1.145 259 Y CA 0.908 59.041 58.100 0.056 0.000 1.148 259 Y CB -0.709 37.795 38.460 0.074 0.000 0.981 259 Y HN 0.194 nan 8.280 nan 0.000 0.507 260 A N 0.096 123.041 122.820 0.209 0.000 1.940 260 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 260 A C 1.976 179.600 177.584 0.067 0.000 1.176 260 A CA 1.953 54.062 52.037 0.119 0.000 0.631 260 A CB -0.671 18.391 19.000 0.103 0.000 0.814 260 A HN 0.541 nan 8.150 nan 0.000 0.446 261 E N -0.622 119.610 120.200 0.054 0.000 2.333 261 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 261 E C 1.979 178.592 176.600 0.021 0.000 1.007 261 E CA 1.271 57.688 56.400 0.028 0.000 0.845 261 E CB -0.236 29.474 29.700 0.017 0.000 0.766 261 E HN 0.881 nan 8.360 nan 0.000 0.507 262 T N -3.323 111.248 114.554 0.028 0.000 3.072 262 T HA 0.034 4.384 4.350 -0.000 0.000 0.266 262 T C 1.602 176.316 174.700 0.022 0.000 1.127 262 T CA 0.758 62.873 62.100 0.025 0.000 1.107 262 T CB 0.213 69.101 68.868 0.033 0.000 0.910 262 T HN 0.274 nan 8.240 nan 0.000 0.513 263 G N 0.813 109.623 108.800 0.017 0.000 2.176 263 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 263 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 263 G C 0.209 175.096 174.900 -0.022 0.000 0.986 263 G CA -0.036 45.062 45.100 -0.004 0.000 0.643 263 G HN 1.380 nan 8.290 nan 0.000 0.522 264 V N -1.136 118.775 119.914 -0.004 0.000 3.209 264 V HA 0.250 4.370 4.120 -0.000 0.000 0.305 264 V C 1.292 177.324 176.094 -0.103 0.000 1.127 264 V CA 0.987 63.267 62.300 -0.033 0.000 1.235 264 V CB 0.624 32.451 31.823 0.007 0.000 0.987 264 V HN 0.218 nan 8.190 nan 0.000 0.499 265 D N 0.524 120.803 120.400 -0.201 0.000 2.213 265 D HA 0.087 4.727 4.640 -0.000 0.000 0.205 265 D C -0.172 175.739 176.300 -0.648 0.000 0.961 265 D CA 1.652 55.368 54.000 -0.473 0.000 0.853 265 D CB 0.228 40.646 40.800 -0.636 0.000 0.967 265 D HN 0.699 nan 8.370 nan 0.000 0.496 266 Y N -0.664 119.603 120.300 -0.054 0.000 2.588 266 Y HA 0.450 5.000 4.550 0.000 0.000 0.343 266 Y C -0.748 175.109 175.900 -0.071 0.000 1.065 266 Y CA -1.060 56.996 58.100 -0.073 0.000 1.038 266 Y CB 1.475 39.856 38.460 -0.130 0.000 1.297 266 Y HN -0.309 nan 8.280 nan 0.000 0.467 267 L N 2.055 123.341 121.223 0.106 0.000 2.343 267 L HA 0.751 5.091 4.340 -0.000 0.000 0.278 267 L C -0.322 176.494 176.870 -0.091 0.000 0.996 267 L CA -0.839 54.000 54.840 -0.002 0.000 0.831 267 L CB 1.476 43.555 42.059 0.034 0.000 1.232 267 L HN 0.780 nan 8.230 nan 0.000 0.413 268 A N 4.432 127.179 122.820 -0.121 0.000 2.310 268 A HA 0.632 4.952 4.320 -0.000 0.000 0.300 268 A C -0.474 176.964 177.584 -0.244 0.000 1.269 268 A CA -0.337 51.608 52.037 -0.154 0.000 0.909 268 A CB 0.092 19.036 19.000 -0.093 0.000 1.144 268 A HN 0.412 nan 8.150 nan 0.000 0.540 269 V N 3.738 123.441 119.914 -0.351 0.000 2.326 269 V HA 0.387 4.507 4.120 -0.000 0.000 0.281 269 V C 1.350 177.204 176.094 -0.400 0.000 1.015 269 V CA 0.226 62.212 62.300 -0.524 0.000 0.823 269 V CB 0.901 32.111 31.823 -1.021 0.000 1.009 269 V HN 1.017 nan 8.190 nan 0.000 0.436 270 G N 3.237 111.857 108.800 -0.298 0.000 2.464 270 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 270 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 270 G C 1.511 175.929 174.900 -0.803 0.000 1.138 270 G CA 0.961 45.880 45.100 -0.302 0.000 0.793 270 G HN 0.826 nan 8.290 nan 0.000 0.539 271 A N 0.496 122.837 122.820 -0.798 0.000 2.070 271 A HA 0.075 4.395 4.320 -0.000 0.000 0.220 271 A C 2.234 179.553 177.584 -0.441 0.000 1.159 271 A CA 1.002 52.589 52.037 -0.751 0.000 0.656 271 A CB -0.266 18.589 19.000 -0.241 0.000 0.800 271 A HN 0.290 nan 8.150 nan 0.000 0.453 272 L N 0.070 121.047 121.223 -0.410 0.000 2.079 272 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 272 L C 2.785 179.528 176.870 -0.212 0.000 1.081 272 L CA 2.560 57.232 54.840 -0.280 0.000 0.752 272 L CB -0.929 40.947 42.059 -0.306 0.000 0.896 272 L HN 0.678 nan 8.230 nan 0.000 0.433 273 T N -4.556 109.864 114.554 -0.223 0.000 3.018 273 T HA 0.090 4.440 4.350 -0.000 0.000 0.246 273 T C 0.653 175.353 174.700 -0.001 0.000 1.026 273 T CA 0.080 62.124 62.100 -0.093 0.000 1.081 273 T CB -0.372 68.470 68.868 -0.043 0.000 0.970 273 T HN 0.421 nan 8.240 nan 0.000 0.475 274 H N 0.883 119.951 119.070 -0.004 0.000 2.508 274 H HA 0.712 5.268 4.556 -0.000 0.000 0.344 274 H C 0.193 175.530 175.328 0.016 0.000 1.192 274 H CA -0.750 55.308 56.048 0.016 0.000 1.290 274 H CB 0.492 30.257 29.762 0.005 0.000 1.571 274 H HN 0.021 nan 8.280 nan 0.000 0.555 275 S N -1.108 114.765 115.700 0.288 0.000 3.706 275 S HA -0.151 4.319 4.470 -0.000 0.000 0.363 275 S C 0.011 174.650 174.600 0.064 0.000 0.999 275 S CA 0.570 58.880 58.200 0.184 0.000 1.143 275 S CB -2.392 60.959 63.200 0.251 0.000 0.902 275 S HN 1.063 nan 8.310 nan 0.000 0.476 276 V N -0.282 119.659 119.914 0.046 0.000 2.532 276 V HA 0.717 4.837 4.120 -0.000 0.000 0.295 276 V C 0.239 176.332 176.094 -0.002 0.000 1.041 276 V CA -1.016 61.266 62.300 -0.030 0.000 0.926 276 V CB 1.854 33.565 31.823 -0.186 0.000 0.992 276 V HN 0.465 nan 8.190 nan 0.000 0.457 277 R N 4.143 124.634 120.500 -0.015 0.000 2.294 277 R HA 0.563 4.903 4.340 -0.000 0.000 0.319 277 R C -0.690 175.604 176.300 -0.009 0.000 0.984 277 R CA -0.555 55.548 56.100 0.006 0.000 0.861 277 R CB 1.781 32.088 30.300 0.013 0.000 1.104 277 R HN 0.829 nan 8.270 nan 0.000 0.451 278 V N 5.267 125.191 119.914 0.016 0.000 2.872 278 V HA -0.016 4.104 4.120 -0.000 0.000 0.307 278 V C -0.152 175.945 176.094 0.006 0.000 1.072 278 V CA 0.005 62.315 62.300 0.018 0.000 1.148 278 V CB 0.931 32.783 31.823 0.047 0.000 0.954 278 V HN 0.581 nan 8.190 nan 0.000 0.490 279 L N 5.711 126.935 121.223 0.002 0.000 2.260 279 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 279 L C -0.059 176.817 176.870 0.009 0.000 1.057 279 L CA -0.001 54.840 54.840 0.002 0.000 0.811 279 L CB 0.917 42.975 42.059 -0.003 0.000 1.184 279 L HN 0.714 nan 8.230 nan 0.000 0.429 280 D N 5.673 126.078 120.400 0.009 0.000 2.382 280 D HA 0.253 4.893 4.640 -0.000 0.000 0.259 280 D C -0.623 175.681 176.300 0.008 0.000 1.224 280 D CA 0.557 54.563 54.000 0.010 0.000 0.894 280 D CB 0.173 40.977 40.800 0.008 0.000 1.127 280 D HN 0.424 nan 8.370 nan 0.000 0.487 281 I N 2.403 122.978 120.570 0.008 0.000 2.619 281 I HA 0.547 4.717 4.170 -0.000 0.000 0.292 281 I C 0.641 176.760 176.117 0.004 0.000 1.100 281 I CA -0.997 60.307 61.300 0.006 0.000 1.043 281 I CB 2.440 40.445 38.000 0.007 0.000 1.239 281 I HN 0.343 nan 8.210 nan 0.000 0.420 282 G N 4.135 112.936 108.800 0.002 0.000 2.569 282 G HA2 0.671 4.631 3.960 -0.000 0.000 0.300 282 G HA3 0.671 4.631 3.960 -0.000 0.000 0.300 282 G C -1.881 173.017 174.900 -0.003 0.000 1.269 282 G CA -0.612 44.488 45.100 0.000 0.000 0.959 282 G HN 0.373 nan 8.290 nan 0.000 0.478 283 L N 1.212 122.432 121.223 -0.005 0.000 2.264 283 L HA 0.483 4.823 4.340 -0.000 0.000 0.287 283 L C -1.081 175.786 176.870 -0.004 0.000 1.039 283 L CA -0.827 54.009 54.840 -0.007 0.000 0.829 283 L CB 0.993 43.045 42.059 -0.012 0.000 1.211 283 L HN 0.250 nan 8.230 nan 0.000 0.427 284 D N 6.450 126.848 120.400 -0.002 0.000 2.280 284 D HA 0.485 5.125 4.640 -0.000 0.000 0.236 284 D C -0.070 176.230 176.300 0.001 0.000 1.082 284 D CA 0.118 54.117 54.000 -0.000 0.000 0.834 284 D CB 1.570 42.371 40.800 0.001 0.000 1.100 284 D HN 0.503 nan 8.370 nan 0.000 0.486 285 M N 0.000 119.601 119.600 0.001 0.000 2.572 285 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 285 M CA 0.000 55.302 55.300 0.003 0.000 0.988 285 M CB 0.000 32.601 32.600 0.002 0.000 1.302 285 M HN 0.000 nan 8.290 nan 0.000 0.411