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 2qm7_1_A DATA FIRST_RESID 5 DATA SEQUENCE LPDMDTLRER LLAGDRAALA RAITLAESRR ADHRAAVRDL IDAVLPQTGR DATA SEQUENCE AIRVGITGVP GVGKSTTIDA LGSLLTAAGH KVAVLAVDPS STRTXXXXXX DATA SEQUENCE XXXRMARLAI DRNAFIRPSP SSGTLGGVAA KTRETMLLCE AAGFDVILVE DATA SEQUENCE TVGVGQSETA VADLTDFFLV LMLPGAGDEL QGIKKGIFEL ADMIAVNKAD DATA SEQUENCE DGDGERRASA AASEYRAALH ILTPPSATWT PPVVTISGLH GKGLDSLWSR DATA SEQUENCE IEDHRSKLTA TGEIAGKRRE QDVKWMWALV HERLHQRLVG SAEVRQATAE DATA SEQUENCE AERAVAGGEH SPAAGADAIA TLI 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.816 176.870 -0.090 0.000 1.165 5 L CA 0.000 54.734 54.840 -0.176 0.000 0.813 5 L CB 0.000 41.964 42.059 -0.158 0.000 0.961 6 P HA 0.182 nan 4.420 nan 0.000 0.282 6 P C -1.151 176.122 177.300 -0.046 0.000 1.287 6 P CA -0.416 62.652 63.100 -0.054 0.000 0.792 6 P CB 0.624 32.293 31.700 -0.050 0.000 1.163 7 D N 1.115 121.497 120.400 -0.031 0.000 2.389 7 D HA -0.021 4.623 4.640 0.007 0.000 0.263 7 D C 1.077 177.359 176.300 -0.029 0.000 1.255 7 D CA -0.032 53.953 54.000 -0.025 0.000 0.914 7 D CB 0.581 41.370 40.800 -0.018 0.000 1.116 7 D HN 0.088 nan 8.370 nan 0.000 0.502 8 M N 2.702 122.283 119.600 -0.031 0.000 2.394 8 M HA -0.083 4.400 4.480 0.007 0.000 0.264 8 M C 1.184 177.470 176.300 -0.024 0.000 1.073 8 M CA 0.690 55.971 55.300 -0.032 0.000 1.111 8 M CB -0.406 32.174 32.600 -0.033 0.000 1.401 8 M HN 0.406 nan 8.290 nan 0.000 0.448 9 D N 0.061 120.450 120.400 -0.019 0.000 2.117 9 D HA -0.085 4.558 4.640 0.007 0.000 0.198 9 D C 1.817 178.108 176.300 -0.016 0.000 0.982 9 D CA 1.454 55.445 54.000 -0.016 0.000 0.828 9 D CB -0.133 40.660 40.800 -0.013 0.000 0.967 9 D HN 0.286 nan 8.370 nan 0.000 0.464 10 T N 1.718 116.262 114.554 -0.016 0.000 2.746 10 T HA -0.139 4.215 4.350 0.007 0.000 0.267 10 T C 2.009 176.699 174.700 -0.016 0.000 1.039 10 T CA 0.481 62.572 62.100 -0.015 0.000 1.142 10 T CB -0.331 68.528 68.868 -0.014 0.000 0.866 10 T HN 0.010 nan 8.240 nan 0.000 0.444 11 L N 1.359 122.570 121.223 -0.020 0.000 2.017 11 L HA -0.016 4.328 4.340 0.007 0.000 0.208 11 L C 2.564 179.421 176.870 -0.021 0.000 1.073 11 L CA 1.772 56.599 54.840 -0.022 0.000 0.745 11 L CB -0.503 41.538 42.059 -0.029 0.000 0.894 11 L HN 0.086 nan 8.230 nan 0.000 0.432 12 R N -0.710 119.778 120.500 -0.021 0.000 2.091 12 R HA -0.190 4.154 4.340 0.007 0.000 0.238 12 R C 2.062 178.352 176.300 -0.016 0.000 1.136 12 R CA 1.741 57.830 56.100 -0.019 0.000 0.959 12 R CB -0.186 30.104 30.300 -0.017 0.000 0.856 12 R HN 0.432 nan 8.270 nan 0.000 0.437 13 E N 0.627 120.818 120.200 -0.015 0.000 2.051 13 E HA -0.203 4.151 4.350 0.007 0.000 0.192 13 E C 2.132 178.723 176.600 -0.014 0.000 0.991 13 E CA 1.339 57.731 56.400 -0.014 0.000 0.799 13 E CB -0.343 29.349 29.700 -0.012 0.000 0.748 13 E HN 0.436 nan 8.360 nan 0.000 0.449 14 R N 0.373 120.865 120.500 -0.014 0.000 2.091 14 R HA -0.105 4.238 4.340 0.007 0.000 0.238 14 R C 2.575 178.866 176.300 -0.015 0.000 1.136 14 R CA 1.038 57.130 56.100 -0.013 0.000 0.959 14 R CB -0.517 29.776 30.300 -0.011 0.000 0.856 14 R HN 0.098 nan 8.270 nan 0.000 0.437 15 L N 0.997 122.209 121.223 -0.018 0.000 1.994 15 L HA -0.157 4.187 4.340 0.007 0.000 0.208 15 L C 1.998 178.859 176.870 -0.016 0.000 1.071 15 L CA 1.673 56.501 54.840 -0.020 0.000 0.745 15 L CB -0.265 41.779 42.059 -0.026 0.000 0.892 15 L HN 0.138 nan 8.230 nan 0.000 0.431 16 L N -0.546 120.668 121.223 -0.015 0.000 2.275 16 L HA -0.123 4.221 4.340 0.007 0.000 0.215 16 L C 2.434 179.293 176.870 -0.019 0.000 1.119 16 L CA 0.840 55.672 54.840 -0.014 0.000 0.790 16 L CB -0.730 41.321 42.059 -0.013 0.000 0.919 16 L HN 0.392 nan 8.230 nan 0.000 0.443 17 A N -0.484 122.324 122.820 -0.020 0.000 2.206 17 A HA 0.249 4.572 4.320 0.007 0.000 0.211 17 A C 1.704 179.269 177.584 -0.033 0.000 1.158 17 A CA 0.837 52.860 52.037 -0.024 0.000 0.761 17 A CB -0.338 18.650 19.000 -0.020 0.000 0.801 17 A HN 0.512 nan 8.150 nan 0.000 0.473 18 G N -0.304 108.476 108.800 -0.032 0.000 2.134 18 G HA2 -0.196 3.768 3.960 0.007 0.000 0.209 18 G HA3 -0.196 3.768 3.960 0.007 0.000 0.209 18 G C -0.210 174.672 174.900 -0.030 0.000 0.993 18 G CA 0.169 45.240 45.100 -0.049 0.000 0.669 18 G HN 0.627 nan 8.290 nan 0.000 0.519 19 D N 0.017 120.410 120.400 -0.012 0.000 2.343 19 D HA 0.298 4.942 4.640 0.007 0.000 0.255 19 D C 1.403 177.715 176.300 0.020 0.000 1.187 19 D CA -0.530 53.471 54.000 0.003 0.000 0.875 19 D CB 0.622 41.421 40.800 -0.002 0.000 1.136 19 D HN 0.287 nan 8.370 nan 0.000 0.469 20 R N 3.037 123.568 120.500 0.052 0.000 2.115 20 R HA -0.033 4.311 4.340 0.007 0.000 0.226 20 R C 1.850 178.198 176.300 0.080 0.000 1.100 20 R CA 1.025 57.179 56.100 0.090 0.000 0.980 20 R CB 0.035 30.444 30.300 0.181 0.000 0.875 20 R HN 0.565 nan 8.270 nan 0.000 0.445 21 A N 0.795 123.655 122.820 0.067 0.000 1.908 21 A HA -0.153 4.171 4.320 0.007 0.000 0.218 21 A C 2.287 179.890 177.584 0.032 0.000 1.181 21 A CA 1.771 53.842 52.037 0.057 0.000 0.627 21 A CB -0.658 18.366 19.000 0.039 0.000 0.818 21 A HN 0.464 nan 8.150 nan 0.000 0.445 22 A N -0.667 122.158 122.820 0.008 0.000 1.930 22 A HA 0.001 4.325 4.320 0.007 0.000 0.217 22 A C 2.119 179.685 177.584 -0.031 0.000 1.175 22 A CA 1.688 53.719 52.037 -0.010 0.000 0.627 22 A CB -0.584 18.406 19.000 -0.016 0.000 0.815 22 A HN 0.665 nan 8.150 nan 0.000 0.443 23 L N -0.113 121.068 121.223 -0.070 0.000 2.017 23 L HA -0.079 4.265 4.340 0.007 0.000 0.208 23 L C 2.667 179.486 176.870 -0.084 0.000 1.073 23 L CA 2.324 57.060 54.840 -0.173 0.000 0.745 23 L CB -0.890 40.911 42.059 -0.431 0.000 0.894 23 L HN 0.334 nan 8.230 nan 0.000 0.432 24 A N -0.616 122.233 122.820 0.048 0.000 1.902 24 A HA -0.241 4.083 4.320 0.007 0.000 0.217 24 A C 2.441 180.081 177.584 0.093 0.000 1.181 24 A CA 1.720 53.874 52.037 0.196 0.000 0.623 24 A CB -0.601 18.541 19.000 0.237 0.000 0.818 24 A HN 0.471 nan 8.150 nan 0.000 0.443 25 R N 0.110 120.638 120.500 0.047 0.000 2.083 25 R HA -0.070 4.274 4.340 0.007 0.000 0.237 25 R C 2.189 178.494 176.300 0.008 0.000 1.137 25 R CA 1.956 58.069 56.100 0.021 0.000 0.951 25 R CB -0.763 29.539 30.300 0.004 0.000 0.851 25 R HN 0.401 nan 8.270 nan 0.000 0.434 26 A N 0.042 122.859 122.820 -0.005 0.000 1.933 26 A HA -0.109 4.215 4.320 0.007 0.000 0.218 26 A C 2.262 179.848 177.584 0.003 0.000 1.175 26 A CA 1.577 53.605 52.037 -0.015 0.000 0.628 26 A CB -0.553 18.428 19.000 -0.032 0.000 0.814 26 A HN 0.383 nan 8.150 nan 0.000 0.444 27 I N -0.578 120.008 120.570 0.026 0.000 2.202 27 I HA -0.210 3.964 4.170 0.007 0.000 0.242 27 I C 2.605 178.748 176.117 0.044 0.000 1.091 27 I CA 1.779 63.108 61.300 0.049 0.000 1.368 27 I CB -0.393 37.676 38.000 0.116 0.000 1.058 27 I HN 0.250 nan 8.210 nan 0.000 0.410 28 T N 0.945 115.528 114.554 0.048 0.000 2.759 28 T HA -0.175 4.179 4.350 0.007 0.000 0.269 28 T C 1.801 176.533 174.700 0.053 0.000 1.042 28 T CA 1.251 63.378 62.100 0.045 0.000 1.140 28 T CB -0.253 68.641 68.868 0.043 0.000 0.864 28 T HN 0.075 nan 8.240 nan 0.000 0.455 29 L N 1.030 122.276 121.223 0.039 0.000 2.083 29 L HA 0.079 4.423 4.340 0.007 0.000 0.209 29 L C 2.728 179.636 176.870 0.064 0.000 1.083 29 L CA 1.370 56.237 54.840 0.046 0.000 0.752 29 L CB -1.098 40.944 42.059 -0.028 0.000 0.899 29 L HN 0.249 nan 8.230 nan 0.000 0.433 30 A N -1.435 121.408 122.820 0.037 0.000 2.015 30 A HA -0.114 4.210 4.320 0.007 0.000 0.219 30 A C 2.026 179.630 177.584 0.032 0.000 1.163 30 A CA 1.168 53.223 52.037 0.030 0.000 0.646 30 A CB -0.249 18.759 19.000 0.013 0.000 0.806 30 A HN 0.382 nan 8.150 nan 0.000 0.448 31 E N 0.252 120.474 120.200 0.036 0.000 2.474 31 E HA 0.068 4.422 4.350 0.007 0.000 0.195 31 E C 0.473 177.093 176.600 0.033 0.000 1.039 31 E CA 0.043 56.460 56.400 0.027 0.000 0.881 31 E CB 0.089 29.801 29.700 0.019 0.000 0.970 31 E HN 0.444 nan 8.360 nan 0.000 0.486 32 S N 0.905 116.639 115.700 0.057 0.000 2.568 32 S HA 0.034 4.508 4.470 0.007 0.000 0.282 32 S C 1.196 175.798 174.600 0.004 0.000 1.338 32 S CA -0.315 57.915 58.200 0.050 0.000 1.045 32 S CB 1.160 64.440 63.200 0.134 0.000 0.873 32 S HN 0.061 nan 8.310 nan 0.000 0.516 33 R N 2.228 122.709 120.500 -0.032 0.000 2.193 33 R HA 0.104 4.448 4.340 0.007 0.000 0.213 33 R C 0.251 176.513 176.300 -0.063 0.000 1.055 33 R CA 0.466 56.543 56.100 -0.038 0.000 0.995 33 R CB -0.093 30.185 30.300 -0.037 0.000 0.893 33 R HN 0.642 nan 8.270 nan 0.000 0.459 34 R N 0.246 120.667 120.500 -0.132 0.000 2.370 34 R HA 0.099 4.443 4.340 0.007 0.000 0.309 34 R C 1.076 177.343 176.300 -0.055 0.000 1.059 34 R CA 0.138 56.143 56.100 -0.159 0.000 0.981 34 R CB 1.030 31.086 30.300 -0.407 0.000 0.972 34 R HN 0.092 nan 8.270 nan 0.000 0.437 35 A N 3.322 126.129 122.820 -0.023 0.000 1.940 35 A HA -0.260 4.064 4.320 0.007 0.000 0.219 35 A C 1.787 179.395 177.584 0.040 0.000 1.176 35 A CA 2.065 54.109 52.037 0.012 0.000 0.631 35 A CB -0.379 18.625 19.000 0.007 0.000 0.814 35 A HN 0.896 nan 8.150 nan 0.000 0.446 36 D N -1.381 119.046 120.400 0.046 0.000 2.178 36 D HA -0.214 4.430 4.640 0.007 0.000 0.201 36 D C 1.630 178.034 176.300 0.172 0.000 0.980 36 D CA 1.735 55.789 54.000 0.090 0.000 0.842 36 D CB -0.483 40.365 40.800 0.080 0.000 0.948 36 D HN 0.730 nan 8.370 nan 0.000 0.472 37 H N -0.413 118.657 119.070 0.000 0.000 2.307 37 H HA 0.083 4.643 4.556 0.007 0.000 0.303 37 H C 2.299 177.626 175.328 -0.001 0.000 1.073 37 H CA 0.838 56.886 56.048 -0.000 0.000 1.338 37 H CB 0.163 29.925 29.762 0.001 0.000 1.389 37 H HN 0.101 nan 8.280 nan 0.000 0.503 38 R N 0.615 121.198 120.500 0.139 0.000 2.105 38 R HA -0.104 4.240 4.340 0.007 0.000 0.239 38 R C 2.552 178.876 176.300 0.041 0.000 1.135 38 R CA 0.899 57.039 56.100 0.067 0.000 0.967 38 R CB -0.215 30.114 30.300 0.047 0.000 0.861 38 R HN 0.240 nan 8.270 nan 0.000 0.442 39 A N 1.422 124.268 122.820 0.043 0.000 1.902 39 A HA -0.122 4.202 4.320 0.007 0.000 0.217 39 A C 2.411 180.003 177.584 0.013 0.000 1.181 39 A CA 1.667 53.718 52.037 0.024 0.000 0.623 39 A CB -0.631 18.384 19.000 0.026 0.000 0.818 39 A HN 0.394 nan 8.150 nan 0.000 0.443 40 A N -0.618 122.211 122.820 0.014 0.000 1.908 40 A HA -0.022 4.302 4.320 0.007 0.000 0.218 40 A C 2.237 179.811 177.584 -0.015 0.000 1.181 40 A CA 1.885 53.917 52.037 -0.009 0.000 0.627 40 A CB -0.873 18.106 19.000 -0.035 0.000 0.818 40 A HN 0.394 nan 8.150 nan 0.000 0.445 41 V N 0.001 119.909 119.914 -0.010 0.000 2.307 41 V HA -0.240 3.884 4.120 0.007 0.000 0.245 41 V C 2.595 178.682 176.094 -0.011 0.000 1.045 41 V CA 2.035 64.328 62.300 -0.013 0.000 1.024 41 V CB -0.813 31.006 31.823 -0.006 0.000 0.651 41 V HN 0.524 nan 8.190 nan 0.000 0.449 42 R N 0.234 120.731 120.500 -0.005 0.000 2.103 42 R HA -0.208 4.136 4.340 0.007 0.000 0.242 42 R C 1.995 178.289 176.300 -0.011 0.000 1.142 42 R CA 1.945 58.040 56.100 -0.008 0.000 0.960 42 R CB -0.573 29.723 30.300 -0.006 0.000 0.858 42 R HN 0.534 nan 8.270 nan 0.000 0.439 43 D N 0.723 121.117 120.400 -0.010 0.000 2.144 43 D HA -0.136 4.508 4.640 0.007 0.000 0.200 43 D C 1.823 178.115 176.300 -0.013 0.000 0.978 43 D CA 0.528 54.522 54.000 -0.011 0.000 0.833 43 D CB -0.261 40.533 40.800 -0.010 0.000 0.961 43 D HN 0.049 nan 8.370 nan 0.000 0.470 44 L N 0.988 122.202 121.223 -0.016 0.000 2.046 44 L HA -0.108 4.236 4.340 0.007 0.000 0.208 44 L C 2.005 178.866 176.870 -0.016 0.000 1.077 44 L CA 1.370 56.200 54.840 -0.018 0.000 0.747 44 L CB -0.886 41.160 42.059 -0.022 0.000 0.896 44 L HN 0.020 nan 8.230 nan 0.000 0.432 45 I N 0.056 120.617 120.570 -0.015 0.000 2.179 45 I HA -0.296 3.878 4.170 0.007 0.000 0.242 45 I C 2.213 178.324 176.117 -0.011 0.000 1.088 45 I CA 1.491 62.783 61.300 -0.014 0.000 1.357 45 I CB -0.432 37.560 38.000 -0.014 0.000 1.051 45 I HN 0.212 nan 8.210 nan 0.000 0.409 46 D N 0.865 121.259 120.400 -0.011 0.000 2.158 46 D HA -0.184 4.460 4.640 0.007 0.000 0.197 46 D C 2.173 178.467 176.300 -0.009 0.000 0.995 46 D CA 1.530 55.523 54.000 -0.011 0.000 0.846 46 D CB -0.032 40.761 40.800 -0.013 0.000 0.941 46 D HN 0.348 nan 8.370 nan 0.000 0.456 47 A N -0.169 122.645 122.820 -0.010 0.000 1.969 47 A HA -0.087 4.237 4.320 0.007 0.000 0.218 47 A C 2.125 179.705 177.584 -0.008 0.000 1.169 47 A CA 1.663 53.695 52.037 -0.009 0.000 0.635 47 A CB -0.331 18.663 19.000 -0.011 0.000 0.810 47 A HN 0.262 nan 8.150 nan 0.000 0.445 48 V N -3.333 116.576 119.914 -0.008 0.000 3.621 48 V HA 0.183 4.307 4.120 0.007 0.000 0.285 48 V C 1.781 177.874 176.094 -0.002 0.000 1.346 48 V CA 0.482 62.779 62.300 -0.006 0.000 1.104 48 V CB -0.431 31.387 31.823 -0.008 0.000 0.913 48 V HN 0.200 nan 8.190 nan 0.000 0.432 49 L N 1.820 123.042 121.223 -0.002 0.000 2.051 49 L HA -0.022 4.322 4.340 0.007 0.000 0.214 49 L C -0.087 176.786 176.870 0.005 0.000 1.076 49 L CA 2.619 57.460 54.840 0.002 0.000 0.758 49 L CB -1.490 40.569 42.059 0.001 0.000 0.890 49 L HN 0.331 nan 8.230 nan 0.000 0.433 50 P HA -0.135 nan 4.420 nan 0.000 0.225 50 P C 0.927 178.231 177.300 0.007 0.000 1.148 50 P CA 1.011 64.114 63.100 0.005 0.000 0.779 50 P CB 0.042 31.743 31.700 0.002 0.000 0.780 51 Q N -1.089 118.714 119.800 0.006 0.000 2.280 51 Q HA 0.084 4.428 4.340 0.007 0.000 0.201 51 Q C 0.769 176.778 176.000 0.015 0.000 0.890 51 Q CA 0.255 56.063 55.803 0.008 0.000 0.947 51 Q CB -0.512 28.229 28.738 0.004 0.000 1.081 51 Q HN 0.296 nan 8.270 nan 0.000 0.502 52 T N -5.133 109.431 114.554 0.017 0.000 2.910 52 T HA 0.616 4.970 4.350 0.007 0.000 0.279 52 T C 1.190 175.908 174.700 0.029 0.000 0.989 52 T CA -0.143 61.971 62.100 0.024 0.000 0.968 52 T CB 1.502 70.383 68.868 0.021 0.000 1.135 52 T HN 0.267 nan 8.240 nan 0.000 0.562 53 G N 0.754 109.576 108.800 0.038 0.000 2.205 53 G HA2 -0.228 3.736 3.960 0.007 0.000 0.261 53 G HA3 -0.228 3.736 3.960 0.007 0.000 0.261 53 G C 0.471 175.397 174.900 0.043 0.000 0.980 53 G CA -0.094 45.031 45.100 0.041 0.000 0.632 53 G HN 0.773 nan 8.290 nan 0.000 0.533 54 R N 0.834 121.360 120.500 0.044 0.000 4.390 54 R HA 0.719 5.063 4.340 0.007 0.000 0.229 54 R C 0.398 176.737 176.300 0.065 0.000 1.674 54 R CA 0.594 56.722 56.100 0.047 0.000 1.526 54 R CB -0.345 29.977 30.300 0.038 0.000 1.418 54 R HN 1.068 nan 8.270 nan 0.000 0.790 55 A N 0.923 123.786 122.820 0.071 0.000 2.606 55 A HA 0.610 4.934 4.320 0.007 0.000 0.293 55 A C -0.598 177.036 177.584 0.082 0.000 1.082 55 A CA -0.745 51.347 52.037 0.091 0.000 0.685 55 A CB 1.356 20.418 19.000 0.104 0.000 1.284 55 A HN 0.357 nan 8.150 nan 0.000 0.408 56 I N 1.354 121.981 120.570 0.096 0.000 2.371 56 I HA 0.302 4.476 4.170 0.007 0.000 0.290 56 I C 0.239 176.417 176.117 0.102 0.000 1.028 56 I CA -0.085 61.259 61.300 0.073 0.000 1.345 56 I CB 1.032 39.065 38.000 0.054 0.000 1.407 56 I HN 0.573 nan 8.210 nan 0.000 0.501 57 R N 5.510 126.062 120.500 0.086 0.000 2.265 57 R HA 0.578 4.922 4.340 0.007 0.000 0.328 57 R C -1.231 175.138 176.300 0.115 0.000 0.969 57 R CA -0.554 55.608 56.100 0.102 0.000 0.832 57 R CB 1.742 32.101 30.300 0.097 0.000 1.139 57 R HN 0.348 nan 8.270 nan 0.000 0.457 58 V N 2.339 122.331 119.914 0.129 0.000 2.444 58 V HA 0.496 4.620 4.120 0.007 0.000 0.294 58 V C 0.522 176.702 176.094 0.144 0.000 1.022 58 V CA -0.933 61.455 62.300 0.146 0.000 0.850 58 V CB 1.879 33.782 31.823 0.132 0.000 0.992 58 V HN 0.914 nan 8.190 nan 0.000 0.426 59 G N 4.410 113.322 108.800 0.186 0.000 2.377 59 G HA2 0.730 4.694 3.960 0.007 0.000 0.299 59 G HA3 0.730 4.694 3.960 0.007 0.000 0.299 59 G C -0.891 173.969 174.900 -0.066 0.000 1.150 59 G CA -0.362 44.843 45.100 0.174 0.000 0.847 59 G HN 0.610 nan 8.290 nan 0.000 0.501 60 I N 0.630 121.136 120.570 -0.107 0.000 2.534 60 I HA 0.447 4.621 4.170 0.007 0.000 0.288 60 I C 0.033 176.025 176.117 -0.209 0.000 1.077 60 I CA -0.464 60.711 61.300 -0.208 0.000 1.051 60 I CB 2.761 40.718 38.000 -0.073 0.000 1.234 60 I HN 0.529 nan 8.210 nan 0.000 0.425 61 T N 3.225 117.587 114.554 -0.320 0.000 2.838 61 T HA 0.949 5.303 4.350 0.007 0.000 0.292 61 T C -0.798 173.843 174.700 -0.099 0.000 1.113 61 T CA -0.453 61.562 62.100 -0.141 0.000 1.008 61 T CB 2.068 70.919 68.868 -0.030 0.000 1.259 61 T HN 0.997 nan 8.240 nan 0.000 0.520 62 G N 0.419 109.202 108.800 -0.029 0.000 2.340 62 G HA2 0.440 4.404 3.960 0.007 0.000 0.298 62 G HA3 0.440 4.404 3.960 0.007 0.000 0.298 62 G C -0.694 174.210 174.900 0.006 0.000 1.498 62 G CA -0.102 44.989 45.100 -0.016 0.000 0.847 62 G HN 1.364 nan 8.290 nan 0.000 0.594 63 V N -1.102 118.819 119.914 0.012 0.000 2.999 63 V HA 0.545 4.669 4.120 0.007 0.000 0.307 63 V C -1.957 174.145 176.094 0.013 0.000 1.084 63 V CA -1.370 60.941 62.300 0.019 0.000 1.155 63 V CB 0.414 32.251 31.823 0.023 0.000 0.975 63 V HN 0.565 nan 8.190 nan 0.000 0.490 64 P HA 0.296 nan 4.420 nan 0.000 0.262 64 P C 0.957 178.263 177.300 0.010 0.000 1.182 64 P CA 1.782 64.888 63.100 0.010 0.000 0.761 64 P CB 0.583 32.290 31.700 0.011 0.000 0.795 65 G N 1.752 110.556 108.800 0.006 0.000 2.175 65 G HA2 -0.292 3.672 3.960 0.007 0.000 0.244 65 G HA3 -0.292 3.672 3.960 0.007 0.000 0.244 65 G C 0.937 175.842 174.900 0.009 0.000 0.982 65 G CA 0.125 45.229 45.100 0.007 0.000 0.641 65 G HN 0.521 nan 8.290 nan 0.000 0.527 66 V N 0.568 120.487 119.914 0.009 0.000 2.667 66 V HA 0.425 4.549 4.120 0.007 0.000 0.252 66 V C 1.951 178.049 176.094 0.007 0.000 1.065 66 V CA 3.149 65.456 62.300 0.011 0.000 1.083 66 V CB -0.102 31.726 31.823 0.009 0.000 0.692 66 V HN 2.269 nan 8.190 nan 0.000 0.468 67 G N -0.003 108.797 108.800 -0.001 0.000 2.186 67 G HA2 -0.207 3.757 3.960 0.007 0.000 0.130 67 G HA3 -0.207 3.757 3.960 0.007 0.000 0.130 67 G C 0.612 175.505 174.900 -0.013 0.000 1.031 67 G CA 0.450 45.546 45.100 -0.008 0.000 0.697 67 G HN 0.492 nan 8.290 nan 0.000 0.494 68 K N 0.350 120.741 120.400 -0.013 0.000 2.025 68 K HA 0.017 4.341 4.320 0.007 0.000 0.207 68 K C 2.546 179.133 176.600 -0.021 0.000 1.049 68 K CA 1.925 58.202 56.287 -0.018 0.000 0.933 68 K CB -0.249 32.239 32.500 -0.019 0.000 0.714 68 K HN 0.266 nan 8.250 nan 0.000 0.438 69 S N 0.187 115.873 115.700 -0.022 0.000 2.368 69 S HA -0.113 4.361 4.470 0.007 0.000 0.225 69 S C 1.858 176.440 174.600 -0.031 0.000 1.030 69 S CA 1.792 59.976 58.200 -0.027 0.000 0.999 69 S CB -0.365 62.820 63.200 -0.026 0.000 0.844 69 S HN 0.461 nan 8.310 nan 0.000 0.459 70 T N 1.830 116.365 114.554 -0.031 0.000 2.777 70 T HA -0.079 4.275 4.350 0.007 0.000 0.266 70 T C 2.056 176.734 174.700 -0.036 0.000 1.040 70 T CA 1.679 63.756 62.100 -0.039 0.000 1.141 70 T CB -0.656 68.185 68.868 -0.045 0.000 0.868 70 T HN 0.417 nan 8.240 nan 0.000 0.444 71 T N 2.083 116.621 114.554 -0.027 0.000 2.777 71 T HA 0.068 4.422 4.350 0.007 0.000 0.266 71 T C 1.992 176.676 174.700 -0.026 0.000 1.040 71 T CA 0.818 62.906 62.100 -0.020 0.000 1.141 71 T CB -0.363 68.501 68.868 -0.007 0.000 0.868 71 T HN 0.306 nan 8.240 nan 0.000 0.444 72 I N 1.082 121.636 120.570 -0.028 0.000 2.226 72 I HA -0.165 4.009 4.170 0.007 0.000 0.245 72 I C 2.489 178.579 176.117 -0.046 0.000 1.100 72 I CA 1.323 62.603 61.300 -0.035 0.000 1.374 72 I CB -0.335 37.647 38.000 -0.029 0.000 1.057 72 I HN 0.193 nan 8.210 nan 0.000 0.413 73 D N 0.962 121.337 120.400 -0.042 0.000 2.092 73 D HA -0.206 4.437 4.640 0.007 0.000 0.193 73 D C 2.174 178.446 176.300 -0.047 0.000 0.994 73 D CA 1.794 55.769 54.000 -0.043 0.000 0.828 73 D CB 0.031 40.808 40.800 -0.040 0.000 0.963 73 D HN 0.303 nan 8.370 nan 0.000 0.450 74 A N -0.158 122.635 122.820 -0.046 0.000 1.877 74 A HA -0.101 4.223 4.320 0.007 0.000 0.216 74 A C 2.186 179.733 177.584 -0.061 0.000 1.186 74 A CA 1.520 53.529 52.037 -0.045 0.000 0.620 74 A CB -0.927 18.052 19.000 -0.035 0.000 0.822 74 A HN 0.386 nan 8.150 nan 0.000 0.443 75 L N -0.005 121.175 121.223 -0.073 0.000 2.072 75 L HA 0.073 4.417 4.340 0.007 0.000 0.205 75 L C 2.401 179.159 176.870 -0.188 0.000 1.079 75 L CA 2.305 57.071 54.840 -0.123 0.000 0.752 75 L CB -1.120 40.879 42.059 -0.101 0.000 0.906 75 L HN 0.290 nan 8.230 nan 0.000 0.436 76 G N -1.309 107.405 108.800 -0.142 0.000 2.469 76 G HA2 -0.282 3.682 3.960 0.007 0.000 0.219 76 G HA3 -0.282 3.682 3.960 0.007 0.000 0.219 76 G C 1.581 176.419 174.900 -0.103 0.000 1.150 76 G CA 1.014 46.036 45.100 -0.130 0.000 0.763 76 G HN 0.487 nan 8.290 nan 0.000 0.561 77 S N 0.263 115.917 115.700 -0.078 0.000 2.383 77 S HA 0.043 4.517 4.470 0.007 0.000 0.227 77 S C 2.299 176.860 174.600 -0.064 0.000 1.026 77 S CA 0.622 58.788 58.200 -0.056 0.000 0.981 77 S CB -0.196 62.980 63.200 -0.042 0.000 0.818 77 S HN 0.319 nan 8.310 nan 0.000 0.472 78 L N 0.973 122.145 121.223 -0.086 0.000 2.046 78 L HA -0.118 4.226 4.340 0.007 0.000 0.208 78 L C 2.215 179.022 176.870 -0.105 0.000 1.077 78 L CA 1.117 55.904 54.840 -0.088 0.000 0.747 78 L CB -0.561 41.439 42.059 -0.099 0.000 0.896 78 L HN 0.299 nan 8.230 nan 0.000 0.432 79 L N -0.637 120.477 121.223 -0.181 0.000 2.056 79 L HA -0.180 4.164 4.340 0.007 0.000 0.207 79 L C 2.846 179.724 176.870 0.013 0.000 1.078 79 L CA 1.848 56.601 54.840 -0.145 0.000 0.749 79 L CB -0.912 40.904 42.059 -0.406 0.000 0.901 79 L HN 0.449 nan 8.230 nan 0.000 0.433 80 T N -2.672 111.866 114.554 -0.027 0.000 2.867 80 T HA -0.093 4.260 4.350 0.007 0.000 0.268 80 T C 1.896 176.578 174.700 -0.029 0.000 1.057 80 T CA 0.854 62.948 62.100 -0.009 0.000 1.136 80 T CB -0.359 68.507 68.868 -0.004 0.000 0.874 80 T HN 0.288 nan 8.240 nan 0.000 0.466 81 A N 1.428 124.228 122.820 -0.033 0.000 2.067 81 A HA 0.498 4.822 4.320 0.007 0.000 0.219 81 A C 2.470 180.027 177.584 -0.045 0.000 1.158 81 A CA 1.277 53.293 52.037 -0.035 0.000 0.661 81 A CB -0.908 18.075 19.000 -0.029 0.000 0.801 81 A HN 0.776 nan 8.150 nan 0.000 0.452 82 A N -2.151 120.641 122.820 -0.047 0.000 2.308 82 A HA 0.460 4.784 4.320 0.007 0.000 0.217 82 A C 1.568 179.026 177.584 -0.211 0.000 1.216 82 A CA 1.041 53.033 52.037 -0.076 0.000 0.864 82 A CB -0.563 18.438 19.000 0.001 0.000 0.902 82 A HN 1.731 nan 8.150 nan 0.000 0.499 83 G N -1.266 107.418 108.800 -0.193 0.000 2.179 83 G HA2 -0.169 3.795 3.960 0.007 0.000 0.220 83 G HA3 -0.169 3.795 3.960 0.007 0.000 0.220 83 G C 0.108 174.840 174.900 -0.281 0.000 0.990 83 G CA 0.095 45.053 45.100 -0.237 0.000 0.646 83 G HN 0.619 nan 8.290 nan 0.000 0.517 84 H N 0.414 119.441 119.070 -0.072 0.000 2.508 84 H HA 0.544 5.103 4.556 0.006 0.000 0.358 84 H C 0.143 175.416 175.328 -0.092 0.000 1.212 84 H CA 0.126 56.129 56.048 -0.074 0.000 1.356 84 H CB 0.952 30.667 29.762 -0.079 0.000 1.525 84 H HN 0.171 nan 8.280 nan 0.000 0.578 85 K N 1.133 121.550 120.400 0.028 0.000 2.323 85 K HA 0.437 4.761 4.320 0.007 0.000 0.259 85 K C -1.111 175.611 176.600 0.203 0.000 0.947 85 K CA -0.608 55.631 56.287 -0.081 0.000 0.819 85 K CB 2.040 34.172 32.500 -0.612 0.000 1.109 85 K HN 0.169 nan 8.250 nan 0.000 0.429 86 V N 2.255 122.386 119.914 0.362 0.000 2.487 86 V HA 0.539 4.663 4.120 0.007 0.000 0.298 86 V C -0.502 175.795 176.094 0.338 0.000 1.028 86 V CA -0.949 61.531 62.300 0.301 0.000 0.860 86 V CB 1.538 33.413 31.823 0.086 0.000 0.991 86 V HN 0.893 nan 8.190 nan 0.000 0.427 87 A N 4.611 127.544 122.820 0.189 0.000 2.305 87 A HA 0.857 5.181 4.320 0.007 0.000 0.322 87 A C -0.703 176.893 177.584 0.019 0.000 1.187 87 A CA -0.526 51.513 52.037 0.003 0.000 0.825 87 A CB 1.387 20.300 19.000 -0.145 0.000 1.164 87 A HN 0.710 nan 8.150 nan 0.000 0.498 88 V N 3.928 123.833 119.914 -0.014 0.000 2.407 88 V HA 0.396 4.520 4.120 0.007 0.000 0.291 88 V C -0.490 175.573 176.094 -0.052 0.000 1.018 88 V CA -0.152 62.131 62.300 -0.029 0.000 0.842 88 V CB 0.905 32.704 31.823 -0.041 0.000 0.996 88 V HN 0.741 nan 8.190 nan 0.000 0.426 89 L N 4.393 125.597 121.223 -0.032 0.000 2.333 89 L HA 0.855 5.198 4.340 0.007 0.000 0.280 89 L C 0.332 177.181 176.870 -0.035 0.000 1.004 89 L CA -0.572 54.244 54.840 -0.039 0.000 0.820 89 L CB 1.910 43.952 42.059 -0.028 0.000 1.247 89 L HN 0.691 nan 8.230 nan 0.000 0.416 90 A N 3.400 126.193 122.820 -0.045 0.000 2.295 90 A HA 0.787 5.111 4.320 0.007 0.000 0.318 90 A C -0.542 177.022 177.584 -0.033 0.000 1.134 90 A CA -0.462 51.556 52.037 -0.033 0.000 0.827 90 A CB 1.427 20.405 19.000 -0.036 0.000 1.136 90 A HN 0.429 nan 8.150 nan 0.000 0.493 91 V N 2.546 122.449 119.914 -0.019 0.000 2.409 91 V HA 0.431 4.555 4.120 0.007 0.000 0.290 91 V C -1.244 174.846 176.094 -0.006 0.000 1.017 91 V CA -0.384 61.902 62.300 -0.023 0.000 0.841 91 V CB 1.520 33.329 31.823 -0.023 0.000 1.003 91 V HN 0.958 nan 8.190 nan 0.000 0.426 92 D N 6.102 126.494 120.400 -0.012 0.000 2.788 92 D HA 0.493 5.136 4.640 0.007 0.000 0.247 92 D C -2.047 174.252 176.300 -0.003 0.000 1.236 92 D CA -1.921 52.077 54.000 -0.003 0.000 0.898 92 D CB 3.290 44.085 40.800 -0.008 0.000 1.401 92 D HN 0.140 nan 8.370 nan 0.000 0.549 93 P HA -0.100 nan 4.420 nan 0.000 0.221 93 P C 1.054 178.357 177.300 0.004 0.000 1.145 93 P CA 0.885 63.988 63.100 0.005 0.000 0.795 93 P CB 0.157 31.865 31.700 0.013 0.000 0.775 94 S N -2.123 113.579 115.700 0.004 0.000 2.555 94 S HA -0.016 4.458 4.470 0.007 0.000 0.230 94 S C 1.800 176.401 174.600 0.001 0.000 0.978 94 S CA 0.672 58.874 58.200 0.004 0.000 0.934 94 S CB -1.222 61.981 63.200 0.004 0.000 0.766 94 S HN -0.001 nan 8.310 nan 0.000 0.533 95 S N 2.045 117.743 115.700 -0.003 0.000 2.469 95 S HA -0.058 4.416 4.470 0.007 0.000 0.238 95 S C 1.996 176.595 174.600 -0.000 0.000 0.998 95 S CA 1.412 59.608 58.200 -0.006 0.000 0.957 95 S CB -0.588 62.603 63.200 -0.015 0.000 0.764 95 S HN 0.956 nan 8.310 nan 0.000 0.514 96 T N -0.767 113.789 114.554 0.003 0.000 3.100 96 T HA 0.235 4.589 4.350 0.007 0.000 0.253 96 T C 0.485 175.199 174.700 0.023 0.000 1.118 96 T CA -0.134 61.972 62.100 0.010 0.000 1.058 96 T CB 0.055 68.923 68.868 -0.000 0.000 0.953 96 T HN 0.047 nan 8.240 nan 0.000 0.515 97 R N 2.525 123.036 120.500 0.018 0.000 2.295 97 R HA 0.563 4.907 4.340 0.007 0.000 0.324 97 R C 0.413 176.723 176.300 0.015 0.000 0.968 97 R CA -0.295 55.816 56.100 0.020 0.000 0.837 97 R CB 1.533 31.843 30.300 0.016 0.000 1.133 97 R HN 0.431 nan 8.270 nan 0.000 0.450 109 M N 2.489 122.065 119.600 -0.039 0.000 2.386 109 M HA 0.282 4.766 4.480 0.007 0.000 0.245 109 M C 1.076 177.354 176.300 -0.036 0.000 0.982 109 M CA -0.185 55.092 55.300 -0.038 0.000 0.860 109 M CB 1.680 34.255 32.600 -0.042 0.000 1.371 109 M HN 0.780 nan 8.290 nan 0.000 0.425 110 A N 1.870 124.671 122.820 -0.032 0.000 1.902 110 A HA -0.103 4.221 4.320 0.007 0.000 0.217 110 A C 2.182 179.751 177.584 -0.026 0.000 1.181 110 A CA 1.535 53.555 52.037 -0.029 0.000 0.623 110 A CB -0.151 18.834 19.000 -0.025 0.000 0.818 110 A HN 0.703 nan 8.150 nan 0.000 0.443 111 R N -1.402 119.082 120.500 -0.026 0.000 2.070 111 R HA -0.078 4.265 4.340 0.007 0.000 0.233 111 R C 2.050 178.339 176.300 -0.020 0.000 1.137 111 R CA 1.421 57.508 56.100 -0.022 0.000 0.945 111 R CB -0.579 29.706 30.300 -0.024 0.000 0.845 111 R HN 0.433 nan 8.270 nan 0.000 0.430 112 L N 0.733 121.942 121.223 -0.024 0.000 2.141 112 L HA -0.052 4.292 4.340 0.007 0.000 0.209 112 L C 2.261 179.121 176.870 -0.018 0.000 1.094 112 L CA 1.527 56.355 54.840 -0.019 0.000 0.763 112 L CB -0.619 41.425 42.059 -0.026 0.000 0.908 112 L HN 0.142 nan 8.230 nan 0.000 0.437 113 A N -0.152 122.650 122.820 -0.030 0.000 2.024 113 A HA -0.171 4.153 4.320 0.007 0.000 0.220 113 A C 2.027 179.598 177.584 -0.021 0.000 1.164 113 A CA 1.889 53.904 52.037 -0.037 0.000 0.643 113 A CB -0.937 18.038 19.000 -0.042 0.000 0.806 113 A HN 0.631 nan 8.150 nan 0.000 0.451 114 I N -4.234 116.329 120.570 -0.012 0.000 3.956 114 I HA 0.236 4.410 4.170 0.007 0.000 0.333 114 I C -0.084 176.038 176.117 0.007 0.000 1.302 114 I CA -0.289 61.008 61.300 -0.004 0.000 1.122 114 I CB 0.193 38.189 38.000 -0.006 0.000 1.013 114 I HN -0.064 nan 8.210 nan 0.000 0.405 115 D N 2.578 122.985 120.400 0.013 0.000 2.316 115 D HA 0.079 4.722 4.640 0.007 0.000 0.245 115 D C 1.122 177.453 176.300 0.051 0.000 1.171 115 D CA -0.125 53.889 54.000 0.024 0.000 0.856 115 D CB 1.513 42.326 40.800 0.021 0.000 1.090 115 D HN 0.199 nan 8.370 nan 0.000 0.476 116 R N 3.192 123.720 120.500 0.046 0.000 2.241 116 R HA -0.014 4.330 4.340 0.007 0.000 0.224 116 R C 0.712 177.071 176.300 0.099 0.000 1.101 116 R CA 0.939 57.079 56.100 0.067 0.000 0.995 116 R CB 0.165 30.489 30.300 0.040 0.000 0.870 116 R HN 0.318 nan 8.270 nan 0.000 0.463 117 N N -0.337 118.412 118.700 0.080 0.000 2.268 117 N HA 0.134 4.878 4.740 0.007 0.000 0.204 117 N C -0.933 174.697 175.510 0.200 0.000 1.124 117 N CA 0.441 53.537 53.050 0.078 0.000 0.838 117 N CB 1.321 39.813 38.487 0.007 0.000 0.994 117 N HN 0.171 nan 8.380 nan 0.000 0.489 118 A N 0.294 123.256 122.820 0.236 0.000 2.356 118 A HA 0.705 5.029 4.320 0.007 0.000 0.323 118 A C -1.431 176.348 177.584 0.325 0.000 1.119 118 A CA -0.522 51.681 52.037 0.277 0.000 0.790 118 A CB 1.271 20.340 19.000 0.115 0.000 1.273 118 A HN 0.128 nan 8.150 nan 0.000 0.452 119 F N 1.953 121.923 119.950 0.033 0.000 2.659 119 F HA 0.616 5.147 4.527 0.006 0.000 0.342 119 F C -1.188 174.520 175.800 -0.152 0.000 1.168 119 F CA -0.630 57.287 58.000 -0.139 0.000 1.003 119 F CB 1.006 39.692 39.000 -0.523 0.000 1.267 119 F HN 0.416 nan 8.300 nan 0.000 0.463 120 I N 6.554 126.802 120.570 -0.537 0.000 2.354 120 I HA 0.550 4.724 4.170 0.007 0.000 0.292 120 I C -0.428 175.383 176.117 -0.510 0.000 0.989 120 I CA -0.769 60.300 61.300 -0.386 0.000 1.188 120 I CB 1.226 39.094 38.000 -0.220 0.000 1.342 120 I HN 0.401 nan 8.210 nan 0.000 0.457 121 R N 6.349 126.644 120.500 -0.341 0.000 2.686 121 R HA 0.557 4.901 4.340 0.007 0.000 0.283 121 R C -2.637 173.578 176.300 -0.141 0.000 0.978 121 R CA -1.924 54.020 56.100 -0.260 0.000 0.897 121 R CB 2.249 32.423 30.300 -0.211 0.000 1.192 121 R HN 0.308 nan 8.270 nan 0.000 0.457 122 P HA 0.090 nan 4.420 nan 0.000 0.277 122 P C -0.200 177.065 177.300 -0.059 0.000 1.271 122 P CA -0.425 62.630 63.100 -0.075 0.000 0.795 122 P CB 0.601 32.263 31.700 -0.064 0.000 1.101 123 S N 1.329 117.001 115.700 -0.047 0.000 2.537 123 S HA 0.164 4.638 4.470 0.007 0.000 0.286 123 S C -1.912 172.666 174.600 -0.038 0.000 1.299 123 S CA -0.926 57.249 58.200 -0.042 0.000 1.067 123 S CB -0.863 62.317 63.200 -0.034 0.000 0.864 123 S HN 0.250 nan 8.310 nan 0.000 0.494 124 P HA 0.200 nan 4.420 nan 0.000 0.274 124 P C -0.837 176.448 177.300 -0.024 0.000 1.231 124 P CA -0.495 62.587 63.100 -0.031 0.000 0.790 124 P CB 0.538 32.216 31.700 -0.037 0.000 0.951 125 S N 0.649 116.340 115.700 -0.014 0.000 2.565 125 S HA 0.455 4.929 4.470 0.007 0.000 0.276 125 S C 0.309 174.908 174.600 -0.002 0.000 1.326 125 S CA -0.112 58.085 58.200 -0.005 0.000 1.045 125 S CB 0.306 63.507 63.200 0.001 0.000 0.918 125 S HN 0.614 nan 8.310 nan 0.000 0.505 126 S N 0.264 115.965 115.700 0.003 0.000 2.636 126 S HA 0.608 5.082 4.470 0.007 0.000 0.268 126 S C 0.976 175.588 174.600 0.020 0.000 1.159 126 S CA -0.137 58.070 58.200 0.012 0.000 0.815 126 S CB 0.736 63.936 63.200 -0.001 0.000 1.130 126 S HN 0.739 nan 8.310 nan 0.000 0.471 127 G N 0.625 109.448 108.800 0.038 0.000 2.464 127 G HA2 0.226 4.190 3.960 0.007 0.000 0.217 127 G HA3 0.226 4.190 3.960 0.007 0.000 0.217 127 G C 0.510 175.327 174.900 -0.139 0.000 1.138 127 G CA 1.206 46.341 45.100 0.057 0.000 0.793 127 G HN 1.087 nan 8.290 nan 0.000 0.539 128 T N -2.740 111.717 114.554 -0.161 0.000 2.907 128 T HA 0.470 4.824 4.350 0.007 0.000 0.292 128 T C 0.888 175.555 174.700 -0.056 0.000 1.043 128 T CA -0.704 61.284 62.100 -0.187 0.000 1.003 128 T CB 2.091 70.831 68.868 -0.214 0.000 1.084 128 T HN -0.058 nan 8.240 nan 0.000 0.483 129 L N 2.482 123.690 121.223 -0.026 0.000 2.042 129 L HA 0.175 4.519 4.340 0.007 0.000 0.210 129 L C 2.474 179.376 176.870 0.054 0.000 1.076 129 L CA 2.705 57.554 54.840 0.014 0.000 0.749 129 L CB -1.336 40.743 42.059 0.033 0.000 0.893 129 L HN 0.995 nan 8.230 nan 0.000 0.432 130 G N -0.964 107.904 108.800 0.114 0.000 2.469 130 G HA2 -0.273 3.691 3.960 0.007 0.000 0.219 130 G HA3 -0.273 3.691 3.960 0.007 0.000 0.219 130 G C 1.510 176.505 174.900 0.158 0.000 1.150 130 G CA 0.711 45.961 45.100 0.250 0.000 0.763 130 G HN 0.618 nan 8.290 nan 0.000 0.561 131 G N 0.276 109.118 108.800 0.070 0.000 2.404 131 G HA2 -0.119 3.845 3.960 0.007 0.000 0.215 131 G HA3 -0.119 3.845 3.960 0.007 0.000 0.215 131 G C 1.798 176.679 174.900 -0.032 0.000 1.174 131 G CA 1.188 46.306 45.100 0.029 0.000 0.780 131 G HN 0.325 nan 8.290 nan 0.000 0.537 132 V N 1.657 121.544 119.914 -0.046 0.000 2.287 132 V HA -0.187 3.937 4.120 0.007 0.000 0.248 132 V C 3.340 179.335 176.094 -0.166 0.000 1.053 132 V CA 2.233 64.485 62.300 -0.079 0.000 1.027 132 V CB -0.945 30.844 31.823 -0.056 0.000 0.646 132 V HN 0.478 nan 8.190 nan 0.000 0.447 133 A N -0.300 122.372 122.820 -0.246 0.000 1.930 133 A HA -0.043 4.281 4.320 0.007 0.000 0.217 133 A C 2.398 179.520 177.584 -0.770 0.000 1.175 133 A CA 1.946 53.650 52.037 -0.556 0.000 0.627 133 A CB -0.726 17.823 19.000 -0.751 0.000 0.815 133 A HN 0.574 nan 8.150 nan 0.000 0.443 134 A N -0.100 122.416 122.820 -0.507 0.000 1.898 134 A HA -0.134 4.190 4.320 0.007 0.000 0.216 134 A C 2.089 179.543 177.584 -0.216 0.000 1.181 134 A CA 1.702 53.552 52.037 -0.312 0.000 0.620 134 A CB -0.406 18.615 19.000 0.036 0.000 0.819 134 A HN 0.522 nan 8.150 nan 0.000 0.442 135 K N -0.779 119.527 120.400 -0.156 0.000 2.147 135 K HA -0.095 4.229 4.320 0.007 0.000 0.205 135 K C 1.987 178.507 176.600 -0.132 0.000 1.049 135 K CA 1.659 57.882 56.287 -0.107 0.000 0.936 135 K CB -0.334 32.123 32.500 -0.071 0.000 0.722 135 K HN 0.479 nan 8.250 nan 0.000 0.446 136 T N 0.786 115.221 114.554 -0.197 0.000 2.821 136 T HA -0.134 4.220 4.350 0.007 0.000 0.267 136 T C 1.785 176.372 174.700 -0.189 0.000 1.046 136 T CA 1.299 63.289 62.100 -0.183 0.000 1.139 136 T CB -0.117 68.628 68.868 -0.205 0.000 0.871 136 T HN 0.147 nan 8.240 nan 0.000 0.454 137 R N 1.640 121.969 120.500 -0.285 0.000 2.081 137 R HA -0.052 4.292 4.340 0.007 0.000 0.235 137 R C 2.222 178.463 176.300 -0.097 0.000 1.131 137 R CA 1.437 57.411 56.100 -0.208 0.000 0.960 137 R CB -0.516 29.622 30.300 -0.270 0.000 0.856 137 R HN 0.281 nan 8.270 nan 0.000 0.436 138 E N -0.407 119.740 120.200 -0.089 0.000 2.077 138 E HA -0.141 4.212 4.350 0.007 0.000 0.193 138 E C 1.896 178.470 176.600 -0.044 0.000 0.989 138 E CA 1.882 58.252 56.400 -0.048 0.000 0.800 138 E CB -0.399 29.277 29.700 -0.040 0.000 0.746 138 E HN 0.403 nan 8.360 nan 0.000 0.452 139 T N 1.558 116.081 114.554 -0.052 0.000 2.708 139 T HA -0.126 4.228 4.350 0.007 0.000 0.266 139 T C 2.061 176.734 174.700 -0.045 0.000 1.037 139 T CA 1.379 63.456 62.100 -0.038 0.000 1.146 139 T CB -0.183 68.671 68.868 -0.024 0.000 0.865 139 T HN 0.130 nan 8.240 nan 0.000 0.435 140 M N 0.551 120.124 119.600 -0.045 0.000 2.108 140 M HA -0.065 4.419 4.480 0.007 0.000 0.261 140 M C 2.216 178.507 176.300 -0.014 0.000 1.066 140 M CA 1.618 56.901 55.300 -0.027 0.000 1.107 140 M CB -0.720 31.868 32.600 -0.019 0.000 1.356 140 M HN 0.193 nan 8.290 nan 0.000 0.406 141 L N -0.090 121.124 121.223 -0.015 0.000 2.017 141 L HA -0.224 4.120 4.340 0.007 0.000 0.208 141 L C 2.421 179.284 176.870 -0.012 0.000 1.073 141 L CA 1.231 56.069 54.840 -0.004 0.000 0.745 141 L CB -0.702 41.355 42.059 -0.003 0.000 0.894 141 L HN 0.332 nan 8.230 nan 0.000 0.432 142 L N -1.031 120.172 121.223 -0.033 0.000 2.042 142 L HA -0.278 4.066 4.340 0.007 0.000 0.210 142 L C 2.770 179.600 176.870 -0.066 0.000 1.076 142 L CA 1.292 56.102 54.840 -0.051 0.000 0.749 142 L CB -0.629 41.386 42.059 -0.073 0.000 0.893 142 L HN 0.417 nan 8.230 nan 0.000 0.432 143 C N -0.195 119.045 119.300 -0.100 0.000 2.429 143 C HA -0.152 4.312 4.460 0.007 0.000 0.277 143 C C 2.647 177.700 174.990 0.106 0.000 1.262 143 C CA 0.728 59.675 59.018 -0.119 0.000 1.733 143 C CB -0.796 26.808 27.740 -0.227 0.000 2.010 143 C HN 0.517 nan 8.230 nan 0.000 0.483 144 E N 0.942 121.184 120.200 0.071 0.000 2.072 144 E HA -0.132 4.222 4.350 0.007 0.000 0.191 144 E C 2.363 179.005 176.600 0.070 0.000 0.985 144 E CA 1.234 57.691 56.400 0.094 0.000 0.801 144 E CB -0.282 29.456 29.700 0.063 0.000 0.750 144 E HN 0.653 nan 8.360 nan 0.000 0.452 145 A N 1.304 124.148 122.820 0.039 0.000 2.024 145 A HA -0.107 4.217 4.320 0.007 0.000 0.220 145 A C 2.227 179.826 177.584 0.025 0.000 1.164 145 A CA 1.582 53.632 52.037 0.021 0.000 0.643 145 A CB -0.406 18.596 19.000 0.003 0.000 0.806 145 A HN 0.268 nan 8.150 nan 0.000 0.451 146 A N -2.006 120.848 122.820 0.058 0.000 2.278 146 A HA 0.435 4.759 4.320 0.007 0.000 0.212 146 A C 1.647 179.248 177.584 0.028 0.000 1.213 146 A CA 1.092 53.169 52.037 0.067 0.000 0.840 146 A CB -0.849 18.218 19.000 0.112 0.000 0.866 146 A HN 1.855 nan 8.150 nan 0.000 0.489 147 G N -1.843 106.970 108.800 0.022 0.000 2.157 147 G HA2 -0.226 3.738 3.960 0.007 0.000 0.239 147 G HA3 -0.226 3.738 3.960 0.007 0.000 0.239 147 G C -0.088 174.716 174.900 -0.160 0.000 0.982 147 G CA -0.135 44.915 45.100 -0.083 0.000 0.650 147 G HN 0.297 nan 8.290 nan 0.000 0.527 148 F N 2.254 122.193 119.950 -0.019 0.000 2.472 148 F HA 0.378 4.909 4.527 0.007 0.000 0.364 148 F C 1.469 177.287 175.800 0.031 0.000 1.090 148 F CA 0.100 58.103 58.000 0.006 0.000 1.188 148 F CB 1.050 40.044 39.000 -0.009 0.000 1.105 148 F HN 0.200 nan 8.300 nan 0.000 0.536 149 D N 1.232 121.721 120.400 0.148 0.000 2.369 149 D HA 0.066 4.710 4.640 0.007 0.000 0.211 149 D C -0.184 176.206 176.300 0.150 0.000 1.077 149 D CA 0.459 54.545 54.000 0.144 0.000 0.842 149 D CB 0.119 41.005 40.800 0.145 0.000 0.947 149 D HN 0.151 nan 8.370 nan 0.000 0.509 150 V N 1.860 121.868 119.914 0.157 0.000 2.525 150 V HA 0.312 4.436 4.120 0.007 0.000 0.299 150 V C -0.828 175.354 176.094 0.145 0.000 1.034 150 V CA -0.815 61.564 62.300 0.131 0.000 0.863 150 V CB 2.187 34.010 31.823 -0.000 0.000 0.999 150 V HN 0.028 nan 8.190 nan 0.000 0.423 151 I N 6.106 126.755 120.570 0.132 0.000 2.382 151 I HA 0.455 4.629 4.170 0.007 0.000 0.285 151 I C -0.320 175.852 176.117 0.091 0.000 1.007 151 I CA -0.505 60.853 61.300 0.098 0.000 1.142 151 I CB 1.593 39.641 38.000 0.079 0.000 1.289 151 I HN 0.396 nan 8.210 nan 0.000 0.453 152 L N 6.548 127.811 121.223 0.066 0.000 2.272 152 L HA 0.565 4.909 4.340 0.007 0.000 0.289 152 L C -0.286 176.607 176.870 0.039 0.000 1.032 152 L CA -0.818 54.058 54.840 0.059 0.000 0.810 152 L CB 1.730 43.810 42.059 0.034 0.000 1.205 152 L HN 0.205 nan 8.230 nan 0.000 0.422 153 V N 3.074 123.018 119.914 0.051 0.000 2.409 153 V HA 0.312 4.436 4.120 0.007 0.000 0.291 153 V C -0.110 176.009 176.094 0.043 0.000 1.020 153 V CA -0.634 61.690 62.300 0.039 0.000 0.848 153 V CB 1.663 33.516 31.823 0.050 0.000 0.990 153 V HN 0.853 nan 8.190 nan 0.000 0.430 154 E N 2.485 122.698 120.200 0.021 0.000 2.227 154 E HA 0.650 5.004 4.350 0.007 0.000 0.268 154 E C -0.329 176.290 176.600 0.030 0.000 0.907 154 E CA -0.805 55.606 56.400 0.019 0.000 0.786 154 E CB 1.811 31.509 29.700 -0.003 0.000 1.191 154 E HN 0.603 nan 8.360 nan 0.000 0.411 155 T N -0.126 114.457 114.554 0.047 0.000 2.907 155 T HA 0.444 4.798 4.350 0.007 0.000 0.298 155 T C 0.489 175.204 174.700 0.025 0.000 1.017 155 T CA -0.562 61.570 62.100 0.054 0.000 1.118 155 T CB 0.842 69.763 68.868 0.087 0.000 0.948 155 T HN 0.650 nan 8.240 nan 0.000 0.531 156 V N -0.457 119.467 119.914 0.018 0.000 3.102 156 V HA 0.972 5.096 4.120 0.007 0.000 0.312 156 V C 0.779 176.880 176.094 0.011 0.000 1.135 156 V CA -0.114 62.190 62.300 0.007 0.000 1.022 156 V CB 0.804 32.624 31.823 -0.005 0.000 1.056 156 V HN 1.689 nan 8.190 nan 0.000 0.436 157 G N 1.112 109.916 108.800 0.007 0.000 2.552 157 G HA2 -0.074 3.890 3.960 0.007 0.000 0.265 157 G HA3 -0.074 3.890 3.960 0.007 0.000 0.265 157 G C -0.031 174.878 174.900 0.015 0.000 1.234 157 G CA 0.083 45.189 45.100 0.009 0.000 0.944 157 G HN 1.735 nan 8.290 nan 0.000 0.568 158 V N 0.961 120.884 119.914 0.016 0.000 3.665 158 V HA 0.830 4.954 4.120 0.007 0.000 0.279 158 V C 1.565 177.674 176.094 0.024 0.000 1.000 158 V CA 0.991 63.304 62.300 0.020 0.000 0.935 158 V CB 0.307 32.141 31.823 0.018 0.000 1.240 158 V HN 2.937 nan 8.190 nan 0.000 0.418 159 G N 0.184 108.999 108.800 0.026 0.000 2.619 159 G HA2 -0.092 3.872 3.960 0.007 0.000 0.686 159 G HA3 -0.092 3.872 3.960 0.007 0.000 0.686 159 G C -0.815 174.108 174.900 0.037 0.000 1.256 159 G CA -0.558 44.559 45.100 0.029 0.000 0.826 159 G HN 0.640 nan 8.290 nan 0.000 0.619 160 Q N 0.280 120.102 119.800 0.037 0.000 2.834 160 Q HA 0.419 4.763 4.340 0.007 0.000 0.271 160 Q C 1.138 177.167 176.000 0.048 0.000 1.196 160 Q CA 0.142 55.971 55.803 0.043 0.000 1.063 160 Q CB 0.602 29.361 28.738 0.035 0.000 1.265 160 Q HN 0.839 nan 8.270 nan 0.000 0.526 161 S N -0.788 114.948 115.700 0.059 0.000 2.577 161 S HA 0.034 4.508 4.470 0.007 0.000 0.219 161 S C 0.961 175.614 174.600 0.089 0.000 0.962 161 S CA -0.207 58.033 58.200 0.067 0.000 0.921 161 S CB 0.284 63.518 63.200 0.057 0.000 0.789 161 S HN 0.374 nan 8.310 nan 0.000 0.497 162 E N 2.148 122.407 120.200 0.098 0.000 2.058 162 E HA -0.099 4.255 4.350 0.007 0.000 0.194 162 E C 1.880 178.429 176.600 -0.085 0.000 0.997 162 E CA 1.996 58.469 56.400 0.121 0.000 0.801 162 E CB -0.725 29.071 29.700 0.160 0.000 0.746 162 E HN 0.546 nan 8.360 nan 0.000 0.450 163 T N 0.489 115.001 114.554 -0.069 0.000 2.788 163 T HA -0.137 4.217 4.350 0.007 0.000 0.268 163 T C 1.962 176.660 174.700 -0.004 0.000 1.044 163 T CA 1.175 63.212 62.100 -0.106 0.000 1.139 163 T CB -0.328 68.508 68.868 -0.054 0.000 0.867 163 T HN 0.290 nan 8.240 nan 0.000 0.454 164 A N 0.997 123.877 122.820 0.100 0.000 1.902 164 A HA -0.035 4.288 4.320 0.007 0.000 0.217 164 A C 2.583 180.286 177.584 0.199 0.000 1.181 164 A CA 1.299 53.487 52.037 0.253 0.000 0.623 164 A CB -0.984 18.130 19.000 0.190 0.000 0.818 164 A HN 0.353 nan 8.150 nan 0.000 0.443 165 V N -0.171 119.816 119.914 0.121 0.000 2.358 165 V HA -0.205 3.919 4.120 0.007 0.000 0.246 165 V C 3.045 179.235 176.094 0.160 0.000 1.047 165 V CA 1.746 64.146 62.300 0.167 0.000 1.035 165 V CB -1.164 30.818 31.823 0.265 0.000 0.658 165 V HN 0.611 nan 8.190 nan 0.000 0.452 166 A N -0.225 122.531 122.820 -0.106 0.000 1.940 166 A HA -0.251 4.073 4.320 0.007 0.000 0.219 166 A C 1.794 179.370 177.584 -0.014 0.000 1.176 166 A CA 2.062 53.936 52.037 -0.271 0.000 0.631 166 A CB -0.486 18.049 19.000 -0.775 0.000 0.814 166 A HN 0.543 nan 8.150 nan 0.000 0.446 167 D N -0.895 119.565 120.400 0.101 0.000 2.328 167 D HA 0.170 4.814 4.640 0.007 0.000 0.226 167 D C 1.179 177.775 176.300 0.494 0.000 1.066 167 D CA 0.298 54.428 54.000 0.216 0.000 0.861 167 D CB 0.281 41.170 40.800 0.149 0.000 0.912 167 D HN 0.447 nan 8.370 nan 0.000 0.521 168 L N -0.308 121.125 121.223 0.350 0.000 2.638 168 L HA 0.115 4.459 4.340 0.007 0.000 0.232 168 L C 0.846 177.820 176.870 0.173 0.000 1.099 168 L CA 0.362 55.353 54.840 0.251 0.000 0.883 168 L CB 0.493 42.575 42.059 0.039 0.000 1.136 168 L HN -0.030 nan 8.230 nan 0.000 0.492 169 T N -6.314 108.342 114.554 0.171 0.000 2.864 169 T HA 0.303 4.657 4.350 0.007 0.000 0.289 169 T C 0.100 174.882 174.700 0.136 0.000 1.082 169 T CA -0.735 61.455 62.100 0.151 0.000 1.009 169 T CB 1.946 70.924 68.868 0.183 0.000 1.234 169 T HN -0.200 nan 8.240 nan 0.000 0.526 170 D N -0.814 119.666 120.400 0.133 0.000 2.301 170 D HA 0.218 4.862 4.640 0.007 0.000 0.206 170 D C -0.313 176.063 176.300 0.127 0.000 0.979 170 D CA 0.778 54.859 54.000 0.135 0.000 0.874 170 D CB 0.264 41.146 40.800 0.136 0.000 0.968 170 D HN 0.413 nan 8.370 nan 0.000 0.510 171 F N 0.316 120.213 119.950 -0.088 0.000 2.574 171 F HA 0.411 4.942 4.527 0.007 0.000 0.313 171 F C -1.813 173.973 175.800 -0.022 0.000 1.130 171 F CA -1.395 56.447 58.000 -0.263 0.000 0.936 171 F CB 1.807 40.513 39.000 -0.490 0.000 1.219 171 F HN -0.347 nan 8.300 nan 0.000 0.445 172 F N 7.843 127.585 119.950 -0.347 0.000 2.403 172 F HA 0.598 5.129 4.527 0.006 0.000 0.355 172 F C -1.764 173.980 175.800 -0.094 0.000 1.119 172 F CA -1.052 56.877 58.000 -0.118 0.000 1.007 172 F CB 1.141 40.062 39.000 -0.131 0.000 1.194 172 F HN 0.379 nan 8.300 nan 0.000 0.443 173 L N 7.322 128.370 121.223 -0.292 0.000 2.295 173 L HA 0.701 5.044 4.340 0.007 0.000 0.285 173 L C -1.412 175.226 176.870 -0.386 0.000 1.035 173 L CA -0.512 54.250 54.840 -0.130 0.000 0.806 173 L CB 1.434 43.535 42.059 0.069 0.000 1.214 173 L HN 0.344 nan 8.230 nan 0.000 0.426 174 V N 6.312 126.098 119.914 -0.213 0.000 2.384 174 V HA 0.402 4.526 4.120 0.007 0.000 0.287 174 V C -0.217 175.818 176.094 -0.097 0.000 1.020 174 V CA -0.646 61.539 62.300 -0.191 0.000 0.850 174 V CB 1.434 33.198 31.823 -0.099 0.000 0.987 174 V HN 0.543 nan 8.190 nan 0.000 0.436 175 L N 6.195 127.367 121.223 -0.085 0.000 2.292 175 L HA 0.574 4.918 4.340 0.007 0.000 0.284 175 L C 0.089 176.937 176.870 -0.038 0.000 1.065 175 L CA 0.637 55.452 54.840 -0.041 0.000 0.806 175 L CB 1.143 43.186 42.059 -0.028 0.000 1.175 175 L HN 0.565 nan 8.230 nan 0.000 0.431 176 M N 3.366 122.952 119.600 -0.023 0.000 2.644 176 M HA 0.480 4.964 4.480 0.007 0.000 0.304 176 M C -0.807 175.523 176.300 0.050 0.000 1.215 176 M CA -0.862 54.433 55.300 -0.009 0.000 0.871 176 M CB 2.181 34.725 32.600 -0.094 0.000 1.740 176 M HN 0.281 nan 8.290 nan 0.000 0.464 177 L N 2.781 124.047 121.223 0.072 0.000 2.436 177 L HA 0.213 4.557 4.340 0.007 0.000 0.265 177 L C -1.290 175.650 176.870 0.116 0.000 1.168 177 L CA -1.314 53.575 54.840 0.082 0.000 0.815 177 L CB 0.300 42.402 42.059 0.071 0.000 1.109 177 L HN 0.490 nan 8.230 nan 0.000 0.462 178 P HA -0.008 nan 4.420 nan 0.000 0.242 178 P C 0.625 177.963 177.300 0.063 0.000 1.197 178 P CA 0.120 63.270 63.100 0.084 0.000 0.765 178 P CB 0.005 31.743 31.700 0.062 0.000 0.936 179 G N 0.691 109.528 108.800 0.061 0.000 2.321 179 G HA2 0.296 4.260 3.960 0.007 0.000 0.237 179 G HA3 0.296 4.260 3.960 0.007 0.000 0.237 179 G C -0.013 174.889 174.900 0.004 0.000 1.282 179 G CA 0.238 45.359 45.100 0.034 0.000 0.886 179 G HN 0.423 nan 8.290 nan 0.000 0.528 180 A N 1.614 124.422 122.820 -0.020 0.000 2.387 180 A HA 0.984 5.308 4.320 0.007 0.000 0.303 180 A C 1.122 178.674 177.584 -0.052 0.000 1.145 180 A CA 0.542 52.543 52.037 -0.060 0.000 0.801 180 A CB 0.930 19.895 19.000 -0.059 0.000 1.342 180 A HN 2.521 nan 8.150 nan 0.000 0.440 181 G N 0.656 109.413 108.800 -0.072 0.000 2.665 181 G HA2 -0.386 3.577 3.960 0.007 0.000 0.326 181 G HA3 -0.386 3.577 3.960 0.007 0.000 0.326 181 G C 0.599 175.475 174.900 -0.040 0.000 1.231 181 G CA 1.397 46.464 45.100 -0.054 0.000 0.992 181 G HN 0.810 nan 8.290 nan 0.000 0.549 182 D N 1.208 121.593 120.400 -0.025 0.000 2.310 182 D HA 0.123 4.767 4.640 0.007 0.000 0.212 182 D C 2.131 178.426 176.300 -0.008 0.000 0.965 182 D CA 1.133 55.125 54.000 -0.015 0.000 0.879 182 D CB 0.096 40.890 40.800 -0.010 0.000 0.921 182 D HN 0.406 nan 8.370 nan 0.000 0.510 183 E N -0.137 120.058 120.200 -0.009 0.000 2.476 183 E HA 0.065 4.419 4.350 0.007 0.000 0.196 183 E C 0.245 176.851 176.600 0.009 0.000 1.029 183 E CA -0.342 56.060 56.400 0.003 0.000 0.896 183 E CB 0.163 29.866 29.700 0.005 0.000 1.012 183 E HN 0.235 nan 8.360 nan 0.000 0.475 184 L N 1.978 123.194 121.223 -0.011 0.000 2.578 184 L HA -0.108 4.235 4.340 0.007 0.000 0.279 184 L C 1.689 178.597 176.870 0.063 0.000 1.227 184 L CA 0.654 55.488 54.840 -0.011 0.000 0.900 184 L CB 0.708 42.712 42.059 -0.092 0.000 1.144 184 L HN 0.033 nan 8.230 nan 0.000 0.496 185 Q N 4.319 124.205 119.800 0.143 0.000 2.050 185 Q HA 0.059 4.403 4.340 0.007 0.000 0.202 185 Q C 0.721 176.814 176.000 0.155 0.000 0.980 185 Q CA 1.000 56.891 55.803 0.148 0.000 0.840 185 Q CB -0.066 28.772 28.738 0.166 0.000 0.898 185 Q HN 1.037 nan 8.270 nan 0.000 0.424 186 G N 0.093 109.053 108.800 0.266 0.000 2.721 186 G HA2 -0.191 3.773 3.960 0.007 0.000 0.686 186 G HA3 -0.191 3.773 3.960 0.007 0.000 0.686 186 G C -0.686 174.300 174.900 0.143 0.000 1.236 186 G CA -0.276 44.956 45.100 0.221 0.000 0.786 186 G HN 0.334 nan 8.290 nan 0.000 0.616 187 I N 1.778 122.412 120.570 0.106 0.000 2.325 187 I HA 0.245 4.419 4.170 0.007 0.000 0.291 187 I C 1.067 177.222 176.117 0.062 0.000 1.019 187 I CA -0.597 60.730 61.300 0.044 0.000 1.302 187 I CB 1.351 39.373 38.000 0.037 0.000 1.401 187 I HN 0.635 nan 8.210 nan 0.000 0.485 188 K N 7.035 127.472 120.400 0.062 0.000 2.355 188 K HA 0.059 4.383 4.320 0.007 0.000 0.270 188 K C 0.204 176.849 176.600 0.075 0.000 1.003 188 K CA -0.412 55.913 56.287 0.063 0.000 0.957 188 K CB 0.698 33.234 32.500 0.060 0.000 0.939 188 K HN 0.496 nan 8.250 nan 0.000 0.482 189 K N 2.152 122.590 120.400 0.063 0.000 2.472 189 K HA -0.058 4.266 4.320 0.007 0.000 0.280 189 K C 0.553 177.193 176.600 0.067 0.000 1.028 189 K CA 1.288 57.615 56.287 0.066 0.000 1.045 189 K CB -0.114 32.415 32.500 0.048 0.000 0.902 189 K HN 0.873 nan 8.250 nan 0.000 0.478 190 G N 3.986 112.833 108.800 0.079 0.000 2.213 190 G HA2 -0.219 3.745 3.960 0.007 0.000 0.236 190 G HA3 -0.219 3.745 3.960 0.007 0.000 0.236 190 G C 0.677 175.613 174.900 0.060 0.000 0.991 190 G CA 0.152 45.284 45.100 0.054 0.000 0.629 190 G HN 0.594 nan 8.290 nan 0.000 0.517 191 I N 0.329 120.965 120.570 0.110 0.000 2.703 191 I HA 0.153 4.326 4.170 0.007 0.000 0.259 191 I C 2.296 178.512 176.117 0.166 0.000 1.151 191 I CA 1.076 62.464 61.300 0.146 0.000 1.470 191 I CB -0.761 37.336 38.000 0.161 0.000 1.112 191 I HN 0.253 nan 8.210 nan 0.000 0.437 192 F N 3.048 123.019 119.950 0.035 0.000 2.134 192 F HA -0.248 4.283 4.527 0.006 0.000 0.299 192 F C 2.384 178.198 175.800 0.025 0.000 1.097 192 F CA 2.079 60.096 58.000 0.028 0.000 1.264 192 F CB -0.364 38.651 39.000 0.024 0.000 1.001 192 F HN 0.268 nan 8.300 nan 0.000 0.479 193 E N 0.075 120.113 120.200 -0.271 0.000 2.274 193 E HA -0.134 4.220 4.350 0.007 0.000 0.194 193 E C 1.917 178.374 176.600 -0.237 0.000 0.996 193 E CA 1.296 57.474 56.400 -0.370 0.000 0.840 193 E CB -0.634 28.943 29.700 -0.205 0.000 0.772 193 E HN 0.540 nan 8.360 nan 0.000 0.491 194 L N 0.787 121.921 121.223 -0.149 0.000 2.307 194 L HA 0.199 4.543 4.340 0.007 0.000 0.211 194 L C 1.300 178.187 176.870 0.028 0.000 1.099 194 L CA 0.041 54.782 54.840 -0.165 0.000 0.816 194 L CB -0.133 41.716 42.059 -0.350 0.000 0.952 194 L HN 0.102 nan 8.230 nan 0.000 0.455 195 A N 0.459 123.342 122.820 0.104 0.000 2.451 195 A HA 0.034 4.358 4.320 0.007 0.000 0.266 195 A C 0.461 178.048 177.584 0.004 0.000 1.119 195 A CA -0.178 51.953 52.037 0.156 0.000 0.786 195 A CB 0.024 19.097 19.000 0.121 0.000 1.061 195 A HN 0.178 nan 8.150 nan 0.000 0.503 196 D N 1.333 121.642 120.400 -0.152 0.000 2.333 196 D HA 0.129 4.773 4.640 0.007 0.000 0.208 196 D C 0.319 176.611 176.300 -0.013 0.000 0.984 196 D CA 1.049 54.863 54.000 -0.309 0.000 0.873 196 D CB 0.229 40.247 40.800 -1.303 0.000 0.935 196 D HN 0.682 nan 8.370 nan 0.000 0.521 197 M N 0.281 119.898 119.600 0.028 0.000 2.490 197 M HA 0.328 4.812 4.480 0.007 0.000 0.286 197 M C -2.170 174.201 176.300 0.118 0.000 1.185 197 M CA -0.467 54.967 55.300 0.224 0.000 0.912 197 M CB 2.576 35.467 32.600 0.485 0.000 1.744 197 M HN -0.326 nan 8.290 nan 0.000 0.494 198 I N 3.063 123.691 120.570 0.097 0.000 2.378 198 I HA 0.684 4.857 4.170 0.007 0.000 0.291 198 I C -0.494 175.655 176.117 0.053 0.000 0.992 198 I CA -0.691 60.623 61.300 0.022 0.000 1.154 198 I CB 1.951 39.922 38.000 -0.048 0.000 1.315 198 I HN 0.774 nan 8.210 nan 0.000 0.448 199 A N 6.696 129.537 122.820 0.036 0.000 2.291 199 A HA 0.646 4.970 4.320 0.007 0.000 0.311 199 A C -0.593 177.019 177.584 0.046 0.000 1.224 199 A CA -0.501 51.570 52.037 0.058 0.000 0.821 199 A CB 0.976 20.013 19.000 0.062 0.000 1.172 199 A HN 0.441 nan 8.150 nan 0.000 0.494 200 V N 3.952 123.912 119.914 0.076 0.000 2.405 200 V HA 0.113 4.237 4.120 0.007 0.000 0.264 200 V C 0.602 176.741 176.094 0.075 0.000 1.048 200 V CA -0.341 62.014 62.300 0.093 0.000 0.966 200 V CB 0.226 32.137 31.823 0.148 0.000 1.015 200 V HN 0.947 nan 8.190 nan 0.000 0.477 201 N N 3.638 122.374 118.700 0.061 0.000 2.448 201 N HA 0.309 5.053 4.740 0.007 0.000 0.274 201 N C 0.378 175.924 175.510 0.059 0.000 1.239 201 N CA -0.502 52.579 53.050 0.053 0.000 0.982 201 N CB 0.454 38.962 38.487 0.035 0.000 1.199 201 N HN 0.593 nan 8.380 nan 0.000 0.576 202 K N -1.851 118.585 120.400 0.060 0.000 3.192 202 K HA -0.168 4.156 4.320 0.007 0.000 0.278 202 K C -0.846 175.801 176.600 0.079 0.000 1.164 202 K CA 0.692 57.023 56.287 0.072 0.000 0.816 202 K CB -2.242 30.293 32.500 0.059 0.000 1.256 202 K HN 0.490 nan 8.250 nan 0.000 0.497 203 A N 1.564 124.431 122.820 0.078 0.000 3.077 203 A HA 0.146 4.470 4.320 0.007 0.000 0.255 203 A C 0.013 177.636 177.584 0.065 0.000 1.728 203 A CA -0.224 51.852 52.037 0.065 0.000 1.383 203 A CB -0.081 18.955 19.000 0.060 0.000 1.097 203 A HN 0.201 nan 8.150 nan 0.000 0.634 204 D N 0.746 121.187 120.400 0.068 0.000 2.360 204 D HA 0.148 4.792 4.640 0.007 0.000 0.242 204 D C -0.147 176.128 176.300 -0.042 0.000 1.184 204 D CA 0.025 54.038 54.000 0.022 0.000 0.930 204 D CB 0.537 41.350 40.800 0.021 0.000 1.161 204 D HN 0.343 nan 8.370 nan 0.000 0.447 205 D N 0.109 120.438 120.400 -0.119 0.000 2.458 205 D HA 0.369 5.013 4.640 0.007 0.000 0.243 205 D C 1.266 177.532 176.300 -0.057 0.000 1.146 205 D CA 0.793 54.744 54.000 -0.081 0.000 0.877 205 D CB 0.770 41.507 40.800 -0.104 0.000 1.176 205 D HN 0.538 nan 8.370 nan 0.000 0.461 206 G N 3.487 112.269 108.800 -0.031 0.000 2.662 206 G HA2 -0.322 3.642 3.960 0.007 0.000 0.236 206 G HA3 -0.322 3.642 3.960 0.007 0.000 0.236 206 G C 0.841 175.735 174.900 -0.009 0.000 1.212 206 G CA 0.333 45.421 45.100 -0.020 0.000 0.968 206 G HN 0.508 nan 8.290 nan 0.000 0.576 207 D N 0.700 121.096 120.400 -0.007 0.000 2.123 207 D HA 0.069 4.713 4.640 0.007 0.000 0.196 207 D C 2.508 178.813 176.300 0.007 0.000 0.992 207 D CA 2.899 56.899 54.000 0.000 0.000 0.833 207 D CB -0.949 39.852 40.800 0.002 0.000 0.954 207 D HN 0.892 nan 8.370 nan 0.000 0.455 208 G N 0.354 109.160 108.800 0.010 0.000 2.446 208 G HA2 -0.333 3.631 3.960 0.007 0.000 0.217 208 G HA3 -0.333 3.631 3.960 0.007 0.000 0.217 208 G C 1.415 176.331 174.900 0.026 0.000 1.168 208 G CA 1.177 46.292 45.100 0.024 0.000 0.771 208 G HN 0.611 nan 8.290 nan 0.000 0.551 209 E N 0.272 120.483 120.200 0.019 0.000 2.208 209 E HA -0.040 4.314 4.350 0.007 0.000 0.193 209 E C 2.392 179.004 176.600 0.019 0.000 0.988 209 E CA 0.345 56.759 56.400 0.024 0.000 0.828 209 E CB -0.271 29.440 29.700 0.018 0.000 0.763 209 E HN 0.390 nan 8.360 nan 0.000 0.478 210 R N 0.655 121.162 120.500 0.012 0.000 2.090 210 R HA 0.043 4.387 4.340 0.007 0.000 0.228 210 R C 2.523 178.828 176.300 0.008 0.000 1.110 210 R CA 1.200 57.305 56.100 0.008 0.000 0.973 210 R CB -0.175 30.127 30.300 0.002 0.000 0.869 210 R HN 0.157 nan 8.270 nan 0.000 0.440 211 R N 0.511 121.018 120.500 0.012 0.000 2.075 211 R HA -0.033 4.311 4.340 0.007 0.000 0.232 211 R C 2.360 178.672 176.300 0.020 0.000 1.126 211 R CA 1.357 57.464 56.100 0.011 0.000 0.963 211 R CB -0.346 29.963 30.300 0.016 0.000 0.858 211 R HN 0.176 nan 8.270 nan 0.000 0.435 212 A N 0.608 123.449 122.820 0.035 0.000 1.933 212 A HA -0.138 4.185 4.320 0.007 0.000 0.218 212 A C 2.199 179.814 177.584 0.052 0.000 1.175 212 A CA 1.685 53.756 52.037 0.056 0.000 0.628 212 A CB -0.393 18.644 19.000 0.062 0.000 0.814 212 A HN 0.218 nan 8.150 nan 0.000 0.444 213 S N -0.177 115.545 115.700 0.035 0.000 2.383 213 S HA -0.002 4.472 4.470 0.007 0.000 0.227 213 S C 2.304 176.911 174.600 0.011 0.000 1.026 213 S CA 1.073 59.290 58.200 0.029 0.000 0.981 213 S CB -0.428 62.785 63.200 0.021 0.000 0.818 213 S HN 0.788 nan 8.310 nan 0.000 0.472 214 A N 1.720 124.538 122.820 -0.004 0.000 1.877 214 A HA 0.068 4.392 4.320 0.007 0.000 0.216 214 A C 2.367 179.912 177.584 -0.066 0.000 1.186 214 A CA 1.768 53.787 52.037 -0.030 0.000 0.620 214 A CB -1.149 17.833 19.000 -0.030 0.000 0.822 214 A HN 0.513 nan 8.150 nan 0.000 0.443 215 A N -0.141 122.643 122.820 -0.060 0.000 1.877 215 A HA 0.147 4.471 4.320 0.007 0.000 0.216 215 A C 2.528 180.036 177.584 -0.127 0.000 1.186 215 A CA 2.191 54.136 52.037 -0.153 0.000 0.620 215 A CB -1.103 17.888 19.000 -0.015 0.000 0.822 215 A HN 1.118 nan 8.150 nan 0.000 0.443 216 A N -0.678 122.181 122.820 0.065 0.000 1.908 216 A HA -0.150 4.174 4.320 0.007 0.000 0.218 216 A C 2.500 180.131 177.584 0.078 0.000 1.181 216 A CA 2.331 54.460 52.037 0.152 0.000 0.627 216 A CB -0.974 18.096 19.000 0.117 0.000 0.818 216 A HN 0.638 nan 8.150 nan 0.000 0.445 217 S N -0.587 115.117 115.700 0.006 0.000 2.383 217 S HA -0.179 4.295 4.470 0.007 0.000 0.227 217 S C 1.867 176.443 174.600 -0.040 0.000 1.026 217 S CA 1.568 59.762 58.200 -0.010 0.000 0.981 217 S CB -0.380 62.807 63.200 -0.022 0.000 0.818 217 S HN 0.666 nan 8.310 nan 0.000 0.472 218 E N -0.551 119.574 120.200 -0.124 0.000 2.047 218 E HA -0.132 4.222 4.350 0.007 0.000 0.191 218 E C 1.903 178.422 176.600 -0.134 0.000 0.987 218 E CA 1.439 57.732 56.400 -0.179 0.000 0.799 218 E CB -0.305 29.209 29.700 -0.311 0.000 0.752 218 E HN 0.649 nan 8.360 nan 0.000 0.449 219 Y N 0.917 121.223 120.300 0.010 0.000 2.181 219 Y HA -0.172 4.381 4.550 0.006 0.000 0.288 219 Y C 2.471 178.388 175.900 0.029 0.000 1.146 219 Y CA 1.134 59.243 58.100 0.016 0.000 1.164 219 Y CB -0.501 37.979 38.460 0.034 0.000 0.982 219 Y HN -0.047 nan 8.280 nan 0.000 0.515 220 R N 0.290 120.893 120.500 0.172 0.000 2.081 220 R HA -0.154 4.190 4.340 0.007 0.000 0.235 220 R C 2.362 178.724 176.300 0.103 0.000 1.131 220 R CA 1.252 57.426 56.100 0.123 0.000 0.960 220 R CB -0.412 29.936 30.300 0.080 0.000 0.856 220 R HN 0.318 nan 8.270 nan 0.000 0.436 221 A N 0.657 123.515 122.820 0.063 0.000 1.902 221 A HA -0.090 4.234 4.320 0.007 0.000 0.217 221 A C 2.338 179.970 177.584 0.081 0.000 1.181 221 A CA 1.656 53.725 52.037 0.054 0.000 0.623 221 A CB -0.753 18.252 19.000 0.008 0.000 0.818 221 A HN 0.533 nan 8.150 nan 0.000 0.443 222 A N -0.208 122.644 122.820 0.053 0.000 1.877 222 A HA -0.024 4.300 4.320 0.007 0.000 0.216 222 A C 2.153 179.753 177.584 0.027 0.000 1.186 222 A CA 1.430 53.478 52.037 0.018 0.000 0.620 222 A CB -0.626 18.365 19.000 -0.016 0.000 0.822 222 A HN 0.461 nan 8.150 nan 0.000 0.443 223 L N -1.349 119.926 121.223 0.086 0.000 2.079 223 L HA -0.237 4.107 4.340 0.007 0.000 0.210 223 L C 2.636 179.594 176.870 0.147 0.000 1.081 223 L CA 1.969 56.901 54.840 0.152 0.000 0.752 223 L CB -0.762 41.423 42.059 0.210 0.000 0.896 223 L HN 0.678 nan 8.230 nan 0.000 0.433 224 H N 0.364 119.468 119.070 0.056 0.000 2.353 224 H HA -0.147 4.412 4.556 0.006 0.000 0.300 224 H C 2.181 177.531 175.328 0.037 0.000 1.090 224 H CA 1.768 57.839 56.048 0.038 0.000 1.327 224 H CB 0.012 29.785 29.762 0.019 0.000 1.383 224 H HN 0.193 nan 8.280 nan 0.000 0.508 225 I N -0.132 120.458 120.570 0.033 0.000 2.394 225 I HA -0.215 3.959 4.170 0.007 0.000 0.251 225 I C 1.633 177.731 176.117 -0.032 0.000 1.136 225 I CA 1.027 62.319 61.300 -0.013 0.000 1.425 225 I CB 0.013 38.030 38.000 0.028 0.000 1.079 225 I HN 0.295 nan 8.210 nan 0.000 0.425 226 L N -0.646 120.584 121.223 0.011 0.000 2.585 226 L HA 0.125 4.469 4.340 0.007 0.000 0.226 226 L C 0.187 177.167 176.870 0.183 0.000 1.113 226 L CA 0.202 55.090 54.840 0.080 0.000 0.876 226 L CB -0.005 42.054 42.059 0.000 0.000 1.072 226 L HN 0.047 nan 8.230 nan 0.000 0.468 227 T N 1.423 116.038 114.554 0.102 0.000 2.770 227 T HA 0.363 4.717 4.350 0.007 0.000 0.297 227 T C -2.292 172.396 174.700 -0.020 0.000 0.997 227 T CA -1.166 60.981 62.100 0.079 0.000 0.949 227 T CB 1.457 70.378 68.868 0.088 0.000 0.941 227 T HN -0.152 nan 8.240 nan 0.000 0.457 228 P HA 0.202 nan 4.420 nan 0.000 0.268 228 P C -1.979 175.298 177.300 -0.037 0.000 1.204 228 P CA -0.954 62.128 63.100 -0.030 0.000 0.768 228 P CB -0.047 31.644 31.700 -0.016 0.000 0.842 229 P HA 0.061 nan 4.420 nan 0.000 0.286 229 P C -0.205 177.086 177.300 -0.016 0.000 1.293 229 P CA -0.239 62.841 63.100 -0.034 0.000 0.770 229 P CB 0.272 31.954 31.700 -0.030 0.000 1.206 230 S N -3.650 112.045 115.700 -0.008 0.000 3.358 230 S HA -0.158 4.315 4.470 0.007 0.000 0.309 230 S C 0.708 175.313 174.600 0.008 0.000 1.247 230 S CA 0.918 59.118 58.200 0.001 0.000 0.961 230 S CB -2.346 60.855 63.200 0.001 0.000 1.074 230 S HN 0.983 nan 8.310 nan 0.000 0.625 231 A N 0.780 123.606 122.820 0.009 0.000 2.366 231 A HA 0.558 4.882 4.320 0.007 0.000 0.249 231 A C 1.495 179.111 177.584 0.054 0.000 1.084 231 A CA 0.531 52.586 52.037 0.030 0.000 0.794 231 A CB 0.071 19.093 19.000 0.036 0.000 1.034 231 A HN 0.396 nan 8.150 nan 0.000 0.491 232 T N 0.745 115.347 114.554 0.079 0.000 2.803 232 T HA -0.076 4.278 4.350 0.007 0.000 0.269 232 T C 0.342 175.164 174.700 0.204 0.000 1.052 232 T CA 1.418 63.581 62.100 0.104 0.000 1.136 232 T CB -0.102 68.810 68.868 0.074 0.000 0.864 232 T HN 0.620 nan 8.240 nan 0.000 0.467 233 W N 1.608 122.906 121.300 -0.002 0.000 2.739 233 W HA 0.389 5.052 4.660 0.004 0.000 0.331 233 W C -1.588 174.956 176.519 0.041 0.000 1.049 233 W CA -0.691 56.678 57.345 0.040 0.000 1.234 233 W CB 1.709 31.222 29.460 0.089 0.000 1.404 233 W HN -0.229 nan 8.180 nan 0.000 0.477 234 T N 6.987 121.211 114.554 -0.551 0.000 2.756 234 T HA 0.243 4.597 4.350 0.007 0.000 0.290 234 T C -2.459 171.803 174.700 -0.731 0.000 0.985 234 T CA -1.198 60.631 62.100 -0.452 0.000 0.955 234 T CB 1.290 69.997 68.868 -0.269 0.000 0.930 234 T HN 0.116 nan 8.240 nan 0.000 0.451 235 P HA 0.130 nan 4.420 nan 0.000 0.258 235 P C -2.234 175.017 177.300 -0.082 0.000 1.187 235 P CA -0.819 62.214 63.100 -0.111 0.000 0.767 235 P CB -0.182 31.555 31.700 0.062 0.000 0.770 236 P HA 0.192 nan 4.420 nan 0.000 0.278 236 P C -0.985 176.371 177.300 0.094 0.000 1.258 236 P CA -0.246 62.863 63.100 0.015 0.000 0.811 236 P CB 0.938 32.660 31.700 0.037 0.000 1.063 237 V N 1.388 121.355 119.914 0.088 0.000 2.487 237 V HA 0.461 4.585 4.120 0.007 0.000 0.298 237 V C 0.540 176.695 176.094 0.101 0.000 1.028 237 V CA -0.615 61.751 62.300 0.109 0.000 0.860 237 V CB 1.543 33.450 31.823 0.140 0.000 0.991 237 V HN 0.547 nan 8.190 nan 0.000 0.427 238 V N 1.825 121.802 119.914 0.104 0.000 3.141 238 V HA 0.980 5.104 4.120 0.007 0.000 0.312 238 V C -0.205 175.943 176.094 0.090 0.000 1.157 238 V CA -0.543 61.813 62.300 0.093 0.000 1.041 238 V CB 2.399 34.280 31.823 0.096 0.000 1.071 238 V HN 0.901 nan 8.190 nan 0.000 0.441 239 T N 0.682 115.283 114.554 0.079 0.000 2.863 239 T HA 0.859 5.213 4.350 0.007 0.000 0.285 239 T C -0.427 174.315 174.700 0.069 0.000 1.009 239 T CA -0.370 61.776 62.100 0.075 0.000 0.989 239 T CB 1.462 70.370 68.868 0.068 0.000 1.004 239 T HN 1.609 nan 8.240 nan 0.000 0.455 240 I N -1.650 118.961 120.570 0.068 0.000 3.191 240 I HA 0.868 5.042 4.170 0.007 0.000 0.313 240 I C -0.871 175.286 176.117 0.067 0.000 1.193 240 I CA -1.145 60.194 61.300 0.065 0.000 0.968 240 I CB 2.371 40.408 38.000 0.061 0.000 1.262 240 I HN 0.669 nan 8.210 nan 0.000 0.456 241 S N 1.141 116.884 115.700 0.071 0.000 2.774 241 S HA 0.544 5.018 4.470 0.007 0.000 0.297 241 S C 0.638 175.266 174.600 0.047 0.000 1.143 241 S CA -0.026 58.223 58.200 0.083 0.000 1.090 241 S CB 1.027 64.321 63.200 0.157 0.000 1.019 241 S HN 1.055 nan 8.310 nan 0.000 0.482 242 G N 3.586 112.395 108.800 0.016 0.000 2.408 242 G HA2 -0.102 3.861 3.960 0.007 0.000 0.217 242 G HA3 -0.102 3.861 3.960 0.007 0.000 0.217 242 G C 1.170 176.035 174.900 -0.057 0.000 1.150 242 G CA 0.832 45.924 45.100 -0.013 0.000 0.776 242 G HN 0.635 nan 8.290 nan 0.000 0.542 243 L N -0.117 121.037 121.223 -0.114 0.000 2.056 243 L HA 0.112 4.456 4.340 0.007 0.000 0.207 243 L C 2.168 178.812 176.870 -0.377 0.000 1.078 243 L CA 1.751 56.422 54.840 -0.281 0.000 0.749 243 L CB -0.323 41.488 42.059 -0.413 0.000 0.901 243 L HN 0.369 nan 8.230 nan 0.000 0.433 244 H N -1.040 118.034 119.070 0.007 0.000 2.586 244 H HA 0.449 5.008 4.556 0.006 0.000 0.273 244 H C 0.949 176.281 175.328 0.008 0.000 0.997 244 H CA 0.298 56.350 56.048 0.007 0.000 1.177 244 H CB 0.177 29.945 29.762 0.009 0.000 1.471 244 H HN 0.318 nan 8.280 nan 0.000 0.538 245 G N 1.797 110.641 108.800 0.073 0.000 2.353 245 G HA2 -0.301 3.663 3.960 0.007 0.000 0.294 245 G HA3 -0.301 3.663 3.960 0.007 0.000 0.294 245 G C -0.445 174.492 174.900 0.063 0.000 1.077 245 G CA -0.125 45.005 45.100 0.050 0.000 1.098 245 G HN 0.369 nan 8.290 nan 0.000 0.511 246 K N -0.602 119.840 120.400 0.070 0.000 2.345 246 K HA 0.632 4.956 4.320 0.007 0.000 0.255 246 K C 1.143 177.779 176.600 0.061 0.000 0.934 246 K CA -0.311 56.015 56.287 0.065 0.000 0.801 246 K CB 1.898 34.440 32.500 0.071 0.000 1.137 246 K HN 1.252 nan 8.250 nan 0.000 0.424 247 G N 1.601 110.436 108.800 0.058 0.000 2.179 247 G HA2 -0.271 3.693 3.960 0.007 0.000 0.260 247 G HA3 -0.271 3.693 3.960 0.007 0.000 0.260 247 G C 0.637 175.581 174.900 0.074 0.000 0.977 247 G CA 0.238 45.377 45.100 0.064 0.000 0.641 247 G HN 0.549 nan 8.290 nan 0.000 0.533 248 L N -0.044 121.220 121.223 0.068 0.000 2.131 248 L HA 0.116 4.460 4.340 0.007 0.000 0.206 248 L C 2.445 179.381 176.870 0.111 0.000 1.087 248 L CA 1.247 56.133 54.840 0.077 0.000 0.767 248 L CB -0.383 41.701 42.059 0.042 0.000 0.917 248 L HN 0.062 nan 8.230 nan 0.000 0.441 249 D N -0.366 120.091 120.400 0.096 0.000 2.117 249 D HA -0.177 4.467 4.640 0.007 0.000 0.197 249 D C 2.345 178.732 176.300 0.145 0.000 0.987 249 D CA 1.500 55.575 54.000 0.125 0.000 0.829 249 D CB 0.062 40.914 40.800 0.088 0.000 0.961 249 D HN 0.112 nan 8.370 nan 0.000 0.460 250 S N 0.358 116.123 115.700 0.108 0.000 2.356 250 S HA -0.114 4.360 4.470 0.007 0.000 0.223 250 S C 2.047 176.708 174.600 0.102 0.000 1.032 250 S CA 0.604 58.861 58.200 0.096 0.000 1.005 250 S CB -0.356 62.891 63.200 0.078 0.000 0.867 250 S HN 0.272 nan 8.310 nan 0.000 0.449 251 L N 0.555 121.846 121.223 0.113 0.000 2.012 251 L HA -0.113 4.231 4.340 0.007 0.000 0.210 251 L C 2.355 179.272 176.870 0.079 0.000 1.073 251 L CA 1.933 56.836 54.840 0.104 0.000 0.748 251 L CB -0.470 41.657 42.059 0.115 0.000 0.891 251 L HN 0.598 nan 8.230 nan 0.000 0.431 252 W N 0.619 121.885 121.300 -0.058 0.000 2.358 252 W HA -0.250 4.412 4.660 0.004 0.000 0.303 252 W C 2.825 179.295 176.519 -0.082 0.000 1.208 252 W CA 1.856 59.141 57.345 -0.100 0.000 1.274 252 W CB -0.271 29.141 29.460 -0.079 0.000 1.138 252 W HN 0.555 nan 8.180 nan 0.000 0.515 253 S N 0.855 116.570 115.700 0.025 0.000 2.383 253 S HA -0.245 4.229 4.470 0.007 0.000 0.229 253 S C 1.769 176.313 174.600 -0.095 0.000 1.030 253 S CA 1.402 59.583 58.200 -0.033 0.000 1.002 253 S CB -0.711 62.522 63.200 0.056 0.000 0.829 253 S HN 0.349 nan 8.310 nan 0.000 0.467 254 R N 0.615 121.080 120.500 -0.057 0.000 2.092 254 R HA 0.194 4.538 4.340 0.007 0.000 0.231 254 R C 2.368 178.574 176.300 -0.157 0.000 1.119 254 R CA 1.577 57.719 56.100 0.071 0.000 0.970 254 R CB -0.532 29.881 30.300 0.189 0.000 0.864 254 R HN 0.472 nan 8.270 nan 0.000 0.440 255 I N 0.975 121.185 120.570 -0.600 0.000 2.179 255 I HA -0.251 3.923 4.170 0.007 0.000 0.242 255 I C 2.039 177.693 176.117 -0.770 0.000 1.088 255 I CA 1.419 62.062 61.300 -1.095 0.000 1.357 255 I CB -0.295 36.779 38.000 -1.543 0.000 1.051 255 I HN 0.216 nan 8.210 nan 0.000 0.409 256 E N 0.500 120.277 120.200 -0.705 0.000 2.110 256 E HA -0.281 4.073 4.350 0.007 0.000 0.193 256 E C 1.655 178.141 176.600 -0.190 0.000 0.988 256 E CA 1.541 57.703 56.400 -0.397 0.000 0.804 256 E CB -0.207 29.320 29.700 -0.288 0.000 0.745 256 E HN 0.446 nan 8.360 nan 0.000 0.458 257 D N 0.482 120.814 120.400 -0.113 0.000 2.104 257 D HA -0.220 4.424 4.640 0.007 0.000 0.194 257 D C 1.932 178.238 176.300 0.010 0.000 0.994 257 D CA 1.164 55.187 54.000 0.037 0.000 0.830 257 D CB -0.194 40.726 40.800 0.201 0.000 0.959 257 D HN 0.216 nan 8.370 nan 0.000 0.452 258 H N 0.893 119.749 119.070 -0.358 0.000 2.319 258 H HA -0.132 4.428 4.556 0.006 0.000 0.299 258 H C 2.295 177.437 175.328 -0.309 0.000 1.092 258 H CA 1.893 57.547 56.048 -0.657 0.000 1.302 258 H CB -0.174 28.941 29.762 -1.079 0.000 1.373 258 H HN 0.098 nan 8.280 nan 0.000 0.497 259 R N 0.377 120.805 120.500 -0.119 0.000 2.094 259 R HA -0.137 4.207 4.340 0.007 0.000 0.239 259 R C 2.507 178.743 176.300 -0.106 0.000 1.137 259 R CA 1.963 58.007 56.100 -0.094 0.000 0.943 259 R CB -0.249 29.989 30.300 -0.102 0.000 0.850 259 R HN 0.281 nan 8.270 nan 0.000 0.433 260 S N 0.773 116.424 115.700 -0.081 0.000 2.353 260 S HA -0.135 4.339 4.470 0.007 0.000 0.222 260 S C 1.823 176.396 174.600 -0.045 0.000 1.035 260 S CA 1.680 59.854 58.200 -0.043 0.000 1.025 260 S CB -0.189 63.002 63.200 -0.014 0.000 0.902 260 S HN 0.411 nan 8.310 nan 0.000 0.440 261 K N 0.340 120.714 120.400 -0.042 0.000 2.103 261 K HA -0.041 4.283 4.320 0.007 0.000 0.207 261 K C 1.729 178.282 176.600 -0.078 0.000 1.048 261 K CA 1.049 57.323 56.287 -0.021 0.000 0.930 261 K CB -0.234 32.305 32.500 0.065 0.000 0.716 261 K HN 0.175 nan 8.250 nan 0.000 0.444 262 L N 0.144 121.255 121.223 -0.187 0.000 2.477 262 L HA -0.014 4.330 4.340 0.007 0.000 0.220 262 L C 2.048 178.853 176.870 -0.108 0.000 1.106 262 L CA 1.193 55.919 54.840 -0.191 0.000 0.851 262 L CB -0.033 41.804 42.059 -0.370 0.000 0.994 262 L HN 0.067 nan 8.230 nan 0.000 0.462 263 T N -0.571 113.931 114.554 -0.087 0.000 2.777 263 T HA -0.118 4.236 4.350 0.007 0.000 0.266 263 T C 2.008 176.690 174.700 -0.030 0.000 1.040 263 T CA 1.248 63.320 62.100 -0.046 0.000 1.141 263 T CB -0.162 68.686 68.868 -0.034 0.000 0.868 263 T HN 0.378 nan 8.240 nan 0.000 0.444 264 A N 1.658 124.460 122.820 -0.029 0.000 1.972 264 A HA -0.100 4.224 4.320 0.007 0.000 0.219 264 A C 2.489 180.065 177.584 -0.014 0.000 1.169 264 A CA 2.040 54.069 52.037 -0.015 0.000 0.635 264 A CB -0.946 18.049 19.000 -0.008 0.000 0.810 264 A HN 0.615 nan 8.150 nan 0.000 0.446 265 T N -4.845 109.696 114.554 -0.021 0.000 3.100 265 T HA 0.393 4.747 4.350 0.007 0.000 0.253 265 T C 1.431 176.121 174.700 -0.017 0.000 1.118 265 T CA 1.080 63.170 62.100 -0.016 0.000 1.058 265 T CB 0.098 68.956 68.868 -0.016 0.000 0.953 265 T HN 1.669 nan 8.240 nan 0.000 0.515 266 G N 1.407 110.194 108.800 -0.020 0.000 2.179 266 G HA2 -0.296 3.668 3.960 0.007 0.000 0.260 266 G HA3 -0.296 3.668 3.960 0.007 0.000 0.260 266 G C 0.633 175.522 174.900 -0.018 0.000 0.977 266 G CA 0.443 45.534 45.100 -0.015 0.000 0.641 266 G HN 0.570 nan 8.290 nan 0.000 0.533 267 E N -0.356 119.826 120.200 -0.029 0.000 2.152 267 E HA 0.088 4.442 4.350 0.007 0.000 0.192 267 E C 2.498 179.084 176.600 -0.024 0.000 0.983 267 E CA 0.887 57.270 56.400 -0.030 0.000 0.818 267 E CB -0.007 29.667 29.700 -0.043 0.000 0.758 267 E HN 0.685 nan 8.360 nan 0.000 0.467 268 I N 0.982 121.534 120.570 -0.030 0.000 2.252 268 I HA -0.247 3.927 4.170 0.007 0.000 0.245 268 I C 2.505 178.629 176.117 0.011 0.000 1.102 268 I CA 0.858 62.156 61.300 -0.003 0.000 1.385 268 I CB -0.213 37.785 38.000 -0.004 0.000 1.064 268 I HN 0.084 nan 8.210 nan 0.000 0.414 269 A N 0.767 123.590 122.820 0.005 0.000 1.902 269 A HA -0.136 4.188 4.320 0.007 0.000 0.217 269 A C 2.408 179.998 177.584 0.010 0.000 1.181 269 A CA 1.907 53.950 52.037 0.010 0.000 0.623 269 A CB -1.404 17.599 19.000 0.006 0.000 0.818 269 A HN 0.465 nan 8.150 nan 0.000 0.443 270 G N -0.424 108.377 108.800 0.003 0.000 2.418 270 G HA2 -0.261 3.703 3.960 0.007 0.000 0.217 270 G HA3 -0.261 3.703 3.960 0.007 0.000 0.217 270 G C 1.658 176.558 174.900 0.001 0.000 1.158 270 G CA 1.197 46.297 45.100 -0.000 0.000 0.771 270 G HN 0.582 nan 8.290 nan 0.000 0.545 271 K N 0.353 120.755 120.400 0.004 0.000 2.057 271 K HA -0.029 4.295 4.320 0.007 0.000 0.206 271 K C 2.670 179.282 176.600 0.020 0.000 1.050 271 K CA 0.701 56.992 56.287 0.007 0.000 0.935 271 K CB -0.162 32.347 32.500 0.015 0.000 0.715 271 K HN 0.180 nan 8.250 nan 0.000 0.439 272 R N 0.232 120.753 120.500 0.035 0.000 2.096 272 R HA -0.087 4.257 4.340 0.007 0.000 0.235 272 R C 2.478 178.804 176.300 0.043 0.000 1.127 272 R CA 1.447 57.579 56.100 0.054 0.000 0.968 272 R CB -0.179 30.154 30.300 0.055 0.000 0.861 272 R HN 0.223 nan 8.270 nan 0.000 0.440 273 R N 0.709 121.224 120.500 0.024 0.000 2.073 273 R HA -0.146 4.198 4.340 0.007 0.000 0.234 273 R C 2.143 178.445 176.300 0.002 0.000 1.134 273 R CA 1.536 57.646 56.100 0.015 0.000 0.952 273 R CB -0.226 30.079 30.300 0.009 0.000 0.850 273 R HN 0.367 nan 8.270 nan 0.000 0.433 274 E N 0.737 120.929 120.200 -0.012 0.000 2.077 274 E HA -0.224 4.130 4.350 0.007 0.000 0.193 274 E C 2.182 178.731 176.600 -0.086 0.000 0.989 274 E CA 1.206 57.582 56.400 -0.040 0.000 0.800 274 E CB 0.018 29.689 29.700 -0.047 0.000 0.746 274 E HN 0.399 nan 8.360 nan 0.000 0.452 275 Q N 0.471 120.231 119.800 -0.066 0.000 2.084 275 Q HA -0.179 4.165 4.340 0.007 0.000 0.202 275 Q C 1.750 177.677 176.000 -0.122 0.000 0.978 275 Q CA 1.256 56.981 55.803 -0.130 0.000 0.844 275 Q CB 0.022 28.813 28.738 0.088 0.000 0.898 275 Q HN 0.225 nan 8.270 nan 0.000 0.426 276 D N -0.081 120.342 120.400 0.039 0.000 2.117 276 D HA -0.117 4.527 4.640 0.007 0.000 0.197 276 D C 1.958 178.272 176.300 0.024 0.000 0.987 276 D CA 0.882 54.942 54.000 0.099 0.000 0.829 276 D CB -0.061 40.784 40.800 0.076 0.000 0.961 276 D HN 0.042 nan 8.370 nan 0.000 0.460 277 V N 0.999 120.904 119.914 -0.016 0.000 2.358 277 V HA -0.212 3.911 4.120 0.007 0.000 0.246 277 V C 2.448 178.554 176.094 0.021 0.000 1.047 277 V CA 1.416 63.719 62.300 0.005 0.000 1.035 277 V CB -0.418 31.443 31.823 0.064 0.000 0.658 277 V HN 0.177 nan 8.190 nan 0.000 0.452 278 K N -0.733 119.583 120.400 -0.140 0.000 2.044 278 K HA -0.255 4.069 4.320 0.007 0.000 0.210 278 K C 2.021 178.432 176.600 -0.315 0.000 1.049 278 K CA 2.431 58.523 56.287 -0.325 0.000 0.927 278 K CB -0.325 31.746 32.500 -0.715 0.000 0.713 278 K HN 0.596 nan 8.250 nan 0.000 0.443 279 W N 0.754 122.078 121.300 0.040 0.000 2.402 279 W HA -0.082 4.582 4.660 0.006 0.000 0.286 279 W C 2.417 178.914 176.519 -0.038 0.000 1.221 279 W CA 0.286 57.636 57.345 0.008 0.000 1.257 279 W CB -0.139 29.320 29.460 -0.001 0.000 1.120 279 W HN 0.181 nan 8.180 nan 0.000 0.551 280 M N -0.282 119.361 119.600 0.073 0.000 2.065 280 M HA -0.228 4.256 4.480 0.007 0.000 0.259 280 M C 1.794 177.958 176.300 -0.226 0.000 1.069 280 M CA 2.190 57.409 55.300 -0.135 0.000 1.110 280 M CB -0.569 31.844 32.600 -0.312 0.000 1.328 280 M HN 0.121 nan 8.290 nan 0.000 0.405 281 W N 0.276 121.510 121.300 -0.110 0.000 2.374 281 W HA -0.111 4.553 4.660 0.006 0.000 0.288 281 W C 2.601 178.921 176.519 -0.332 0.000 1.218 281 W CA 1.052 58.238 57.345 -0.266 0.000 1.245 281 W CB -0.559 28.740 29.460 -0.269 0.000 1.126 281 W HN 0.397 nan 8.180 nan 0.000 0.545 282 A N 0.159 123.055 122.820 0.127 0.000 1.908 282 A HA -0.220 4.104 4.320 0.007 0.000 0.218 282 A C 1.928 179.605 177.584 0.154 0.000 1.181 282 A CA 1.649 53.811 52.037 0.208 0.000 0.627 282 A CB -1.012 18.257 19.000 0.449 0.000 0.818 282 A HN 0.342 nan 8.150 nan 0.000 0.445 283 L N -0.449 120.836 121.223 0.104 0.000 2.046 283 L HA -0.143 4.201 4.340 0.007 0.000 0.208 283 L C 2.498 179.391 176.870 0.038 0.000 1.077 283 L CA 1.320 56.196 54.840 0.060 0.000 0.747 283 L CB -0.190 41.882 42.059 0.022 0.000 0.896 283 L HN 0.231 nan 8.230 nan 0.000 0.432 284 V N -0.613 119.287 119.914 -0.023 0.000 2.287 284 V HA -0.381 3.742 4.120 0.007 0.000 0.248 284 V C 2.221 178.396 176.094 0.136 0.000 1.053 284 V CA 2.347 64.650 62.300 0.005 0.000 1.027 284 V CB -0.917 30.882 31.823 -0.040 0.000 0.646 284 V HN 0.578 nan 8.190 nan 0.000 0.447 285 H N -0.620 118.556 119.070 0.177 0.000 2.389 285 H HA -0.166 4.394 4.556 0.007 0.000 0.299 285 H C 2.398 177.807 175.328 0.134 0.000 1.081 285 H CA 1.232 57.371 56.048 0.152 0.000 1.345 285 H CB 0.148 29.994 29.762 0.141 0.000 1.393 285 H HN 0.425 nan 8.280 nan 0.000 0.520 286 E N 1.743 122.081 120.200 0.231 0.000 2.118 286 E HA -0.176 4.178 4.350 0.007 0.000 0.195 286 E C 2.065 178.771 176.600 0.177 0.000 0.992 286 E CA 1.251 57.751 56.400 0.166 0.000 0.804 286 E CB -0.003 29.763 29.700 0.109 0.000 0.741 286 E HN 0.324 nan 8.360 nan 0.000 0.458 287 R N -0.464 120.122 120.500 0.143 0.000 2.092 287 R HA 0.014 4.358 4.340 0.007 0.000 0.231 287 R C 2.457 178.830 176.300 0.121 0.000 1.119 287 R CA 1.384 57.551 56.100 0.112 0.000 0.970 287 R CB -0.270 30.076 30.300 0.076 0.000 0.864 287 R HN 0.261 nan 8.270 nan 0.000 0.440 288 L N -0.633 120.683 121.223 0.154 0.000 2.217 288 L HA -0.123 4.221 4.340 0.007 0.000 0.211 288 L C 2.604 179.553 176.870 0.133 0.000 1.107 288 L CA 0.860 55.781 54.840 0.135 0.000 0.783 288 L CB -0.570 41.583 42.059 0.157 0.000 0.919 288 L HN 0.325 nan 8.230 nan 0.000 0.442 289 H N 0.762 119.876 119.070 0.074 0.000 2.389 289 H HA -0.139 4.421 4.556 0.007 0.000 0.299 289 H C 2.019 177.372 175.328 0.042 0.000 1.081 289 H CA 1.541 57.621 56.048 0.053 0.000 1.345 289 H CB 0.278 30.077 29.762 0.061 0.000 1.393 289 H HN 0.431 nan 8.280 nan 0.000 0.520 290 Q N 0.329 120.206 119.800 0.130 0.000 2.152 290 Q HA -0.188 4.155 4.340 0.007 0.000 0.206 290 Q C 2.538 178.525 176.000 -0.022 0.000 0.985 290 Q CA 1.469 57.304 55.803 0.052 0.000 0.863 290 Q CB -0.053 28.730 28.738 0.075 0.000 0.904 290 Q HN 0.361 nan 8.270 nan 0.000 0.422 291 R N 0.132 120.627 120.500 -0.008 0.000 2.120 291 R HA -0.070 4.274 4.340 0.007 0.000 0.234 291 R C 1.883 178.150 176.300 -0.055 0.000 1.123 291 R CA 0.906 56.996 56.100 -0.017 0.000 0.975 291 R CB 0.031 30.335 30.300 0.007 0.000 0.866 291 R HN 0.225 nan 8.270 nan 0.000 0.446 292 L N -0.052 121.107 121.223 -0.108 0.000 2.509 292 L HA 0.016 4.360 4.340 0.007 0.000 0.222 292 L C 1.132 177.900 176.870 -0.170 0.000 1.123 292 L CA 0.193 54.953 54.840 -0.134 0.000 0.856 292 L CB 0.660 42.629 42.059 -0.150 0.000 0.985 292 L HN 0.109 nan 8.230 nan 0.000 0.456 293 V N -5.783 114.011 119.914 -0.201 0.000 3.159 293 V HA 0.419 4.543 4.120 0.007 0.000 0.333 293 V C 1.605 177.653 176.094 -0.075 0.000 1.424 293 V CA 0.333 62.542 62.300 -0.152 0.000 1.125 293 V CB -0.121 31.576 31.823 -0.209 0.000 1.075 293 V HN 0.131 nan 8.190 nan 0.000 0.482 294 G N 1.710 110.474 108.800 -0.059 0.000 2.421 294 G HA2 0.086 4.050 3.960 0.007 0.000 0.217 294 G HA3 0.086 4.050 3.960 0.007 0.000 0.217 294 G C 0.755 175.642 174.900 -0.021 0.000 1.143 294 G CA 1.099 46.181 45.100 -0.030 0.000 0.784 294 G HN 0.899 nan 8.290 nan 0.000 0.541 295 S N -1.911 113.774 115.700 -0.024 0.000 2.634 295 S HA 0.703 5.177 4.470 0.007 0.000 0.296 295 S C 1.114 175.703 174.600 -0.018 0.000 1.104 295 S CA 0.248 58.438 58.200 -0.017 0.000 0.920 295 S CB 1.831 65.022 63.200 -0.014 0.000 1.111 295 S HN 0.482 nan 8.310 nan 0.000 0.493 296 A N 0.735 123.548 122.820 -0.012 0.000 1.933 296 A HA -0.072 4.252 4.320 0.007 0.000 0.218 296 A C 2.021 179.598 177.584 -0.012 0.000 1.175 296 A CA 1.875 53.906 52.037 -0.010 0.000 0.628 296 A CB -1.218 17.778 19.000 -0.006 0.000 0.814 296 A HN 1.009 nan 8.150 nan 0.000 0.444 297 E N -0.498 119.696 120.200 -0.011 0.000 2.051 297 E HA -0.138 4.216 4.350 0.007 0.000 0.192 297 E C 1.889 178.479 176.600 -0.015 0.000 0.991 297 E CA 1.428 57.821 56.400 -0.011 0.000 0.799 297 E CB -0.193 29.502 29.700 -0.009 0.000 0.748 297 E HN 0.290 nan 8.360 nan 0.000 0.449 298 V N 0.941 120.842 119.914 -0.020 0.000 2.379 298 V HA -0.181 3.943 4.120 0.007 0.000 0.245 298 V C 2.336 178.409 176.094 -0.035 0.000 1.044 298 V CA 1.640 63.924 62.300 -0.028 0.000 1.036 298 V CB -0.392 31.412 31.823 -0.032 0.000 0.664 298 V HN 0.271 nan 8.190 nan 0.000 0.453 299 R N -0.474 120.004 120.500 -0.037 0.000 2.096 299 R HA -0.271 4.073 4.340 0.007 0.000 0.240 299 R C 2.369 178.656 176.300 -0.022 0.000 1.139 299 R CA 2.321 58.398 56.100 -0.037 0.000 0.952 299 R CB -0.440 29.843 30.300 -0.028 0.000 0.854 299 R HN 0.554 nan 8.270 nan 0.000 0.436 300 Q N 0.318 120.109 119.800 -0.014 0.000 2.079 300 Q HA -0.050 4.294 4.340 0.007 0.000 0.200 300 Q C 1.885 177.882 176.000 -0.006 0.000 0.974 300 Q CA 1.882 57.681 55.803 -0.007 0.000 0.840 300 Q CB -0.209 28.526 28.738 -0.004 0.000 0.898 300 Q HN 0.336 nan 8.270 nan 0.000 0.430 301 A N -0.644 122.169 122.820 -0.011 0.000 1.902 301 A HA -0.188 4.136 4.320 0.007 0.000 0.217 301 A C 2.290 179.867 177.584 -0.011 0.000 1.181 301 A CA 2.023 54.054 52.037 -0.011 0.000 0.623 301 A CB -1.084 17.907 19.000 -0.015 0.000 0.818 301 A HN 0.497 nan 8.150 nan 0.000 0.443 302 T N 0.259 114.803 114.554 -0.017 0.000 2.708 302 T HA -0.004 4.350 4.350 0.007 0.000 0.266 302 T C 2.251 176.950 174.700 -0.002 0.000 1.037 302 T CA 1.578 63.668 62.100 -0.017 0.000 1.146 302 T CB -0.481 68.365 68.868 -0.036 0.000 0.865 302 T HN 0.604 nan 8.240 nan 0.000 0.435 303 A N 1.653 124.473 122.820 -0.000 0.000 1.908 303 A HA -0.168 4.156 4.320 0.007 0.000 0.218 303 A C 2.200 179.793 177.584 0.014 0.000 1.181 303 A CA 1.729 53.772 52.037 0.010 0.000 0.627 303 A CB -0.580 18.426 19.000 0.009 0.000 0.818 303 A HN 0.580 nan 8.150 nan 0.000 0.445 304 E N -0.359 119.848 120.200 0.012 0.000 2.110 304 E HA -0.096 4.257 4.350 0.007 0.000 0.193 304 E C 2.329 178.946 176.600 0.028 0.000 0.988 304 E CA 0.853 57.265 56.400 0.020 0.000 0.804 304 E CB -0.284 29.426 29.700 0.017 0.000 0.745 304 E HN 0.633 nan 8.360 nan 0.000 0.458 305 A N 1.409 124.239 122.820 0.016 0.000 1.877 305 A HA -0.268 4.056 4.320 0.007 0.000 0.216 305 A C 2.053 179.654 177.584 0.028 0.000 1.186 305 A CA 1.696 53.742 52.037 0.015 0.000 0.620 305 A CB -0.472 18.525 19.000 -0.005 0.000 0.822 305 A HN 0.226 nan 8.150 nan 0.000 0.443 306 E N -0.623 119.591 120.200 0.023 0.000 2.077 306 E HA -0.227 4.127 4.350 0.007 0.000 0.193 306 E C 2.303 178.920 176.600 0.030 0.000 0.989 306 E CA 1.237 57.653 56.400 0.026 0.000 0.800 306 E CB -0.121 29.594 29.700 0.025 0.000 0.746 306 E HN 0.585 nan 8.360 nan 0.000 0.452 307 R N 0.028 120.546 120.500 0.030 0.000 2.092 307 R HA -0.122 4.222 4.340 0.007 0.000 0.231 307 R C 2.192 178.513 176.300 0.036 0.000 1.119 307 R CA 1.216 57.334 56.100 0.029 0.000 0.970 307 R CB -0.250 30.064 30.300 0.025 0.000 0.864 307 R HN 0.179 nan 8.270 nan 0.000 0.440 308 A N 0.350 123.206 122.820 0.059 0.000 1.883 308 A HA -0.126 4.197 4.320 0.007 0.000 0.217 308 A C 2.243 179.870 177.584 0.070 0.000 1.186 308 A CA 1.786 53.877 52.037 0.090 0.000 0.624 308 A CB -0.590 18.534 19.000 0.206 0.000 0.822 308 A HN 0.234 nan 8.150 nan 0.000 0.444 309 V N -0.312 119.643 119.914 0.068 0.000 2.323 309 V HA -0.174 3.949 4.120 0.007 0.000 0.244 309 V C 3.044 179.155 176.094 0.028 0.000 1.041 309 V CA 1.754 64.085 62.300 0.051 0.000 1.025 309 V CB -1.244 30.604 31.823 0.042 0.000 0.656 309 V HN 0.609 nan 8.190 nan 0.000 0.451 310 A N 0.527 123.362 122.820 0.024 0.000 1.978 310 A HA -0.112 4.212 4.320 0.007 0.000 0.220 310 A C 2.203 179.793 177.584 0.010 0.000 1.170 310 A CA 1.943 53.989 52.037 0.016 0.000 0.636 310 A CB -0.884 18.126 19.000 0.017 0.000 0.810 310 A HN 0.578 nan 8.150 nan 0.000 0.448 311 G N -2.458 106.347 108.800 0.009 0.000 3.042 311 G HA2 0.379 4.343 3.960 0.007 0.000 0.212 311 G HA3 0.379 4.343 3.960 0.007 0.000 0.212 311 G C 1.108 176.000 174.900 -0.013 0.000 1.166 311 G CA 0.498 45.597 45.100 -0.002 0.000 0.767 311 G HN 1.623 nan 8.290 nan 0.000 0.546 312 G N 0.234 109.028 108.800 -0.010 0.000 2.143 312 G HA2 -0.261 3.703 3.960 0.007 0.000 0.249 312 G HA3 -0.261 3.703 3.960 0.007 0.000 0.249 312 G C 0.838 175.706 174.900 -0.053 0.000 0.981 312 G CA 0.647 45.734 45.100 -0.021 0.000 0.665 312 G HN 0.538 nan 8.290 nan 0.000 0.528 313 E N -0.760 119.392 120.200 -0.079 0.000 2.190 313 E HA 0.069 4.423 4.350 0.007 0.000 0.191 313 E C 0.616 176.973 176.600 -0.405 0.000 0.978 313 E CA 0.503 56.776 56.400 -0.212 0.000 0.839 313 E CB 0.252 29.825 29.700 -0.211 0.000 0.787 313 E HN 0.661 nan 8.360 nan 0.000 0.473 314 H N -0.228 118.841 119.070 -0.002 0.000 2.768 314 H HA 0.191 4.750 4.556 0.006 0.000 0.371 314 H C -0.209 175.117 175.328 -0.003 0.000 1.151 314 H CA -0.809 55.237 56.048 -0.003 0.000 1.165 314 H CB 1.869 31.629 29.762 -0.003 0.000 1.722 314 H HN 0.013 nan 8.280 nan 0.000 0.543 315 S N 2.093 117.877 115.700 0.140 0.000 2.584 315 S HA 0.064 4.538 4.470 0.007 0.000 0.270 315 S C -1.688 172.945 174.600 0.056 0.000 1.346 315 S CA -0.823 57.419 58.200 0.070 0.000 1.018 315 S CB 1.302 64.532 63.200 0.050 0.000 0.899 315 S HN 0.349 nan 8.310 nan 0.000 0.542 316 P HA -0.128 nan 4.420 nan 0.000 0.216 316 P C 1.612 178.916 177.300 0.007 0.000 1.154 316 P CA 2.123 65.233 63.100 0.016 0.000 0.865 316 P CB -0.258 31.445 31.700 0.006 0.000 0.789 317 A N -0.301 122.522 122.820 0.005 0.000 1.933 317 A HA -0.095 4.229 4.320 0.007 0.000 0.218 317 A C 2.312 179.888 177.584 -0.013 0.000 1.175 317 A CA 2.023 54.056 52.037 -0.006 0.000 0.628 317 A CB -1.552 17.446 19.000 -0.005 0.000 0.814 317 A HN 0.202 nan 8.150 nan 0.000 0.444 318 A N -0.487 122.328 122.820 -0.009 0.000 1.930 318 A HA 0.161 4.485 4.320 0.007 0.000 0.217 318 A C 2.372 179.913 177.584 -0.072 0.000 1.175 318 A CA 1.814 53.822 52.037 -0.049 0.000 0.627 318 A CB -1.279 17.688 19.000 -0.055 0.000 0.815 318 A HN 0.680 nan 8.150 nan 0.000 0.443 319 G N -0.387 108.395 108.800 -0.029 0.000 2.421 319 G HA2 0.006 3.970 3.960 0.007 0.000 0.216 319 G HA3 0.006 3.970 3.960 0.007 0.000 0.216 319 G C 1.760 176.643 174.900 -0.027 0.000 1.171 319 G CA 1.396 46.482 45.100 -0.024 0.000 0.775 319 G HN 0.781 nan 8.290 nan 0.000 0.543 320 A N 1.091 123.898 122.820 -0.021 0.000 1.940 320 A HA -0.070 4.254 4.320 0.007 0.000 0.219 320 A C 2.083 179.651 177.584 -0.027 0.000 1.176 320 A CA 2.190 54.213 52.037 -0.023 0.000 0.631 320 A CB -0.470 18.517 19.000 -0.022 0.000 0.814 320 A HN 0.295 nan 8.150 nan 0.000 0.446 321 D N 0.246 120.626 120.400 -0.033 0.000 2.106 321 D HA -0.128 4.515 4.640 0.007 0.000 0.191 321 D C 2.277 178.553 176.300 -0.039 0.000 0.997 321 D CA 1.845 55.823 54.000 -0.036 0.000 0.834 321 D CB -0.596 40.177 40.800 -0.045 0.000 0.956 321 D HN 0.419 nan 8.370 nan 0.000 0.448 322 A N 0.889 123.677 122.820 -0.052 0.000 1.917 322 A HA -0.191 4.133 4.320 0.007 0.000 0.219 322 A C 2.190 179.754 177.584 -0.033 0.000 1.182 322 A CA 1.175 53.182 52.037 -0.051 0.000 0.633 322 A CB -0.560 18.400 19.000 -0.067 0.000 0.819 322 A HN 0.144 nan 8.150 nan 0.000 0.448 323 I N -0.105 120.449 120.570 -0.027 0.000 2.133 323 I HA -0.221 3.953 4.170 0.007 0.000 0.238 323 I C 3.026 179.134 176.117 -0.014 0.000 1.074 323 I CA 1.387 62.676 61.300 -0.019 0.000 1.342 323 I CB -1.816 36.176 38.000 -0.013 0.000 1.053 323 I HN 0.360 nan 8.210 nan 0.000 0.404 324 A N 0.620 123.432 122.820 -0.014 0.000 1.903 324 A HA -0.276 4.048 4.320 0.007 0.000 0.219 324 A C 2.452 180.032 177.584 -0.007 0.000 1.191 324 A CA 2.868 54.901 52.037 -0.008 0.000 0.638 324 A CB -1.309 17.685 19.000 -0.010 0.000 0.823 324 A HN 0.460 nan 8.150 nan 0.000 0.451 325 T N 0.432 114.978 114.554 -0.013 0.000 2.635 325 T HA -0.161 4.193 4.350 0.007 0.000 0.267 325 T C 1.714 176.408 174.700 -0.011 0.000 1.040 325 T CA 1.618 63.711 62.100 -0.013 0.000 1.156 325 T CB -0.486 68.370 68.868 -0.019 0.000 0.863 325 T HN 0.386 nan 8.240 nan 0.000 0.430 326 L N 0.809 122.024 121.223 -0.014 0.000 2.351 326 L HA 0.022 4.366 4.340 0.007 0.000 0.220 326 L C 1.135 178.000 176.870 -0.009 0.000 1.127 326 L CA 0.680 55.512 54.840 -0.014 0.000 0.786 326 L CB -0.619 41.429 42.059 -0.019 0.000 0.914 326 L HN 0.436 nan 8.230 nan 0.000 0.443 327 I N 0.000 120.568 120.570 -0.003 0.000 2.984 327 I HA 0.000 4.174 4.170 0.007 0.000 0.288 327 I CA 0.000 61.303 61.300 0.005 0.000 1.566 327 I CB 0.000 38.008 38.000 0.013 0.000 1.214 327 I HN 0.000 nan 8.210 nan 0.000 0.494