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 1mda_1_J DATA FIRST_RESID 1 DATA SEQUENCE EKSKVAGSAA AASAAAASDG SSCDHGPGAI SRRSHITLPA YFAGTTENWV DATA SEQUENCE SCAGCGVTLG HSLGAFLSLA VAGHSGSDFA LASTSFARSA KGKRTDYVEV DATA SEQUENCE FDPVTFLPIA DIELPDAPRF SVGPRVHIIG NCASSACLLF FLFGSSAAAG DATA SEQUENCE LSVPGASDDQ LTKSASCFHI HPGAAATHYL GSCPASLAAS DLAAAPAAAG DATA SEQUENCE IVGAQCTGAQ NCSSQAAQAN YPGMLVWAVA SSILQGDIPA AGATMKAAID DATA SEQUENCE GNESGRKADN FRSAGFQMVA KLKNTDGIMI LTVEHSRSCL AAAENTSSVT DATA SEQUENCE ASVGQTSGPI SNGHDSDAII AAQDGASDNY ANSAGTEVLD IYDAASDQDQ DATA SEQUENCE SSVELDKGPE SLSVQNEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.593 176.600 -0.012 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 2 K N 1.366 121.759 120.400 -0.013 0.000 1.985 2 K HA 0.302 4.621 4.320 -0.000 0.000 0.234 2 K C -0.688 175.906 176.600 -0.011 0.000 1.140 2 K CA 0.377 56.657 56.287 -0.011 0.000 1.141 2 K CB -0.580 31.913 32.500 -0.011 0.000 1.165 2 K HN 0.540 nan 8.250 nan 0.000 0.301 3 S N 2.477 118.171 115.700 -0.009 0.000 4.380 3 S HA 0.048 4.518 4.470 -0.000 0.000 0.063 3 S C 0.064 174.659 174.600 -0.007 0.000 0.860 3 S CA -0.575 57.620 58.200 -0.008 0.000 0.858 3 S CB -0.322 62.873 63.200 -0.009 0.000 0.720 3 S HN 0.597 nan 8.310 nan 0.000 0.769 4 K N 1.169 121.565 120.400 -0.007 0.000 2.477 4 K HA 0.325 4.645 4.320 -0.000 0.000 0.208 4 K C 0.139 176.736 176.600 -0.006 0.000 1.117 4 K CA 0.197 56.480 56.287 -0.007 0.000 1.039 4 K CB 1.118 33.614 32.500 -0.007 0.000 0.937 4 K HN 0.219 nan 8.250 nan 0.000 0.570 5 V N 1.239 121.149 119.914 -0.006 0.000 2.221 5 V HA 0.644 4.764 4.120 -0.000 0.000 0.258 5 V C -0.892 175.198 176.094 -0.006 0.000 1.179 5 V CA 0.183 62.480 62.300 -0.006 0.000 1.022 5 V CB 0.508 32.327 31.823 -0.006 0.000 1.228 5 V HN 0.230 nan 8.190 nan 0.000 0.487 6 A N 3.865 126.682 122.820 -0.006 0.000 3.192 6 A HA 0.632 4.951 4.320 -0.000 0.000 0.225 6 A C 0.598 178.179 177.584 -0.006 0.000 1.208 6 A CA 0.214 52.247 52.037 -0.006 0.000 1.176 6 A CB 0.025 19.021 19.000 -0.006 0.000 1.318 6 A HN 1.102 nan 8.150 nan 0.000 0.804 7 G N -1.110 107.687 108.800 -0.006 0.000 3.314 7 G HA2 0.282 4.242 3.960 -0.000 0.000 0.230 7 G HA3 0.282 4.242 3.960 -0.000 0.000 0.230 7 G C 1.029 175.926 174.900 -0.005 0.000 1.058 7 G CA 1.090 46.187 45.100 -0.005 0.000 0.926 7 G HN 0.383 nan 8.290 nan 0.000 0.564 8 S N 0.821 116.518 115.700 -0.006 0.000 2.395 8 S HA 0.166 4.636 4.470 -0.000 0.000 0.225 8 S C 2.646 177.242 174.600 -0.007 0.000 1.027 8 S CA 1.116 59.312 58.200 -0.007 0.000 0.965 8 S CB 0.071 63.267 63.200 -0.007 0.000 0.812 8 S HN 0.506 nan 8.310 nan 0.000 0.482 9 A N 1.406 124.222 122.820 -0.007 0.000 1.930 9 A HA 0.319 4.639 4.320 -0.000 0.000 0.215 9 A C 2.287 179.868 177.584 -0.006 0.000 1.176 9 A CA 1.342 53.374 52.037 -0.007 0.000 0.632 9 A CB -0.931 18.065 19.000 -0.007 0.000 0.819 9 A HN 0.469 nan 8.150 nan 0.000 0.445 10 A N 0.274 123.091 122.820 -0.005 0.000 1.908 10 A HA 0.068 4.387 4.320 -0.000 0.000 0.218 10 A C 2.496 180.077 177.584 -0.005 0.000 1.181 10 A CA 2.290 54.324 52.037 -0.005 0.000 0.627 10 A CB -1.056 17.941 19.000 -0.004 0.000 0.818 10 A HN 1.033 nan 8.150 nan 0.000 0.445 11 A N -0.146 122.671 122.820 -0.005 0.000 1.865 11 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 11 A C 2.567 180.148 177.584 -0.005 0.000 1.191 11 A CA 2.449 54.483 52.037 -0.005 0.000 0.623 11 A CB -1.217 17.780 19.000 -0.005 0.000 0.826 11 A HN 1.172 nan 8.150 nan 0.000 0.444 12 A N -0.942 121.874 122.820 -0.006 0.000 1.908 12 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 12 A C 2.484 180.065 177.584 -0.006 0.000 1.181 12 A CA 2.319 54.353 52.037 -0.006 0.000 0.627 12 A CB -1.077 17.918 19.000 -0.008 0.000 0.818 12 A HN 0.579 nan 8.150 nan 0.000 0.445 13 S N -0.374 115.322 115.700 -0.006 0.000 2.351 13 S HA -0.132 4.337 4.470 -0.000 0.000 0.220 13 S C 2.250 176.847 174.600 -0.004 0.000 1.035 13 S CA 1.910 60.107 58.200 -0.005 0.000 1.031 13 S CB -0.616 62.581 63.200 -0.005 0.000 0.928 13 S HN 0.945 nan 8.310 nan 0.000 0.433 14 A N 1.234 124.051 122.820 -0.004 0.000 1.948 14 A HA 0.028 4.348 4.320 -0.000 0.000 0.220 14 A C 2.278 179.860 177.584 -0.004 0.000 1.177 14 A CA 2.051 54.086 52.037 -0.004 0.000 0.636 14 A CB -1.246 17.752 19.000 -0.003 0.000 0.815 14 A HN 0.858 nan 8.150 nan 0.000 0.449 15 A N -1.756 121.061 122.820 -0.004 0.000 2.235 15 A HA 0.449 4.768 4.320 -0.000 0.000 0.208 15 A C 1.408 178.990 177.584 -0.004 0.000 1.172 15 A CA 1.152 53.186 52.037 -0.004 0.000 0.786 15 A CB -1.120 17.877 19.000 -0.004 0.000 0.804 15 A HN 2.149 nan 8.150 nan 0.000 0.479 16 A N -2.372 120.446 122.820 -0.004 0.000 2.846 16 A HA 0.102 4.422 4.320 -0.000 0.000 0.287 16 A C 0.539 178.120 177.584 -0.005 0.000 1.469 16 A CA 0.855 52.890 52.037 -0.004 0.000 0.757 16 A CB -2.108 16.890 19.000 -0.004 0.000 1.033 16 A HN 2.130 nan 8.150 nan 0.000 0.516 17 A N -0.449 122.368 122.820 -0.006 0.000 2.303 17 A HA 0.877 5.197 4.320 -0.000 0.000 0.320 17 A C 1.324 178.903 177.584 -0.008 0.000 1.192 17 A CA 0.924 52.957 52.037 -0.007 0.000 0.821 17 A CB 0.792 19.788 19.000 -0.007 0.000 1.188 17 A HN 2.257 nan 8.150 nan 0.000 0.492 18 S N 2.483 118.179 115.700 -0.008 0.000 4.157 18 S HA -0.365 4.105 4.470 -0.000 0.000 0.538 18 S C 0.462 175.057 174.600 -0.009 0.000 1.476 18 S CA 2.670 60.865 58.200 -0.009 0.000 3.851 18 S CB -1.605 61.589 63.200 -0.010 0.000 1.659 18 S HN 1.843 nan 8.310 nan 0.000 0.454 19 D N 1.143 121.536 120.400 -0.011 0.000 3.133 19 D HA -0.047 4.593 4.640 -0.000 0.000 0.239 19 D C -0.290 176.003 176.300 -0.012 0.000 1.136 19 D CA 1.490 55.483 54.000 -0.012 0.000 0.898 19 D CB -1.727 39.067 40.800 -0.010 0.000 0.959 19 D HN 0.973 nan 8.370 nan 0.000 0.415 20 G N 0.704 109.496 108.800 -0.014 0.000 2.716 20 G HA2 0.483 4.443 3.960 -0.000 0.000 0.333 20 G HA3 0.483 4.443 3.960 -0.000 0.000 0.333 20 G C 0.275 175.164 174.900 -0.019 0.000 1.168 20 G CA -0.495 44.596 45.100 -0.015 0.000 1.064 20 G HN 0.161 nan 8.290 nan 0.000 0.479 21 S N 0.949 116.638 115.700 -0.018 0.000 2.564 21 S HA 0.647 5.116 4.470 -0.000 0.000 0.278 21 S C 0.548 175.134 174.600 -0.023 0.000 1.333 21 S CA -0.281 57.907 58.200 -0.020 0.000 1.048 21 S CB 1.290 64.479 63.200 -0.017 0.000 0.900 21 S HN 1.199 nan 8.310 nan 0.000 0.505 22 S N 0.064 115.747 115.700 -0.028 0.000 2.615 22 S HA 0.510 4.980 4.470 -0.000 0.000 0.269 22 S C -0.951 173.627 174.600 -0.037 0.000 1.161 22 S CA -1.108 57.073 58.200 -0.032 0.000 0.817 22 S CB 0.207 63.383 63.200 -0.040 0.000 1.131 22 S HN 0.746 nan 8.310 nan 0.000 0.467 23 C N 2.920 122.199 119.300 -0.034 0.000 2.394 23 C HA 0.666 5.126 4.460 -0.000 0.000 0.362 23 C C 0.547 175.505 174.990 -0.053 0.000 1.268 23 C CA -0.593 58.405 59.018 -0.033 0.000 1.828 23 C CB -1.015 26.719 27.740 -0.009 0.000 2.442 23 C HN 0.965 nan 8.230 nan 0.000 0.549 24 D N 1.021 121.382 120.400 -0.065 0.000 2.478 24 D HA 0.506 5.146 4.640 -0.000 0.000 0.269 24 D C -0.329 175.944 176.300 -0.045 0.000 1.232 24 D CA -0.283 53.660 54.000 -0.094 0.000 1.059 24 D CB 0.227 40.969 40.800 -0.096 0.000 1.104 24 D HN 0.797 nan 8.370 nan 0.000 0.566 25 H N -3.701 115.327 119.070 -0.069 0.000 2.600 25 H HA 0.621 5.177 4.556 -0.000 0.000 0.357 25 H C 0.357 175.633 175.328 -0.087 0.000 1.106 25 H CA -1.241 54.762 56.048 -0.075 0.000 1.193 25 H CB 0.939 30.691 29.762 -0.016 0.000 1.594 25 H HN 0.537 nan 8.280 nan 0.000 0.526 26 G N 2.185 110.994 108.800 0.015 0.000 2.474 26 G HA2 0.090 4.050 3.960 -0.000 0.000 0.233 26 G HA3 0.090 4.050 3.960 -0.000 0.000 0.233 26 G C -1.500 173.464 174.900 0.107 0.000 1.278 26 G CA -0.980 44.118 45.100 -0.003 0.000 0.861 26 G HN 0.664 nan 8.290 nan 0.000 0.567 27 P HA 0.096 nan 4.420 nan 0.000 0.225 27 P C 0.847 178.201 177.300 0.089 0.000 1.148 27 P CA 1.512 64.659 63.100 0.078 0.000 0.779 27 P CB 0.073 31.801 31.700 0.047 0.000 0.780 28 G N -0.684 108.181 108.800 0.108 0.000 3.233 28 G HA2 0.179 4.138 3.960 -0.000 0.000 0.686 28 G HA3 0.179 4.138 3.960 -0.000 0.000 0.686 28 G C -0.241 174.712 174.900 0.088 0.000 1.153 28 G CA -0.687 44.473 45.100 0.099 0.000 0.853 28 G HN 0.283 nan 8.290 nan 0.000 0.582 29 A N 2.104 124.985 122.820 0.101 0.000 2.580 29 A HA 0.581 4.901 4.320 -0.000 0.000 0.244 29 A C 1.027 178.649 177.584 0.063 0.000 1.045 29 A CA 1.203 53.292 52.037 0.086 0.000 0.761 29 A CB -0.303 18.760 19.000 0.106 0.000 0.962 29 A HN 2.244 nan 8.150 nan 0.000 0.512 30 I N -1.345 119.253 120.570 0.047 0.000 3.263 30 I HA 0.523 4.693 4.170 -0.000 0.000 0.314 30 I C 0.841 176.982 176.117 0.040 0.000 1.269 30 I CA -0.270 61.056 61.300 0.043 0.000 0.942 30 I CB 1.329 39.353 38.000 0.040 0.000 1.305 30 I HN 0.478 nan 8.210 nan 0.000 0.474 31 S N 0.746 116.473 115.700 0.044 0.000 2.383 31 S HA -0.057 4.412 4.470 -0.000 0.000 0.229 31 S C 1.595 176.239 174.600 0.073 0.000 1.030 31 S CA 1.325 59.556 58.200 0.052 0.000 1.002 31 S CB -0.302 62.925 63.200 0.045 0.000 0.829 31 S HN 0.690 nan 8.310 nan 0.000 0.467 32 R N 1.038 121.578 120.500 0.066 0.000 2.310 32 R HA 0.199 4.539 4.340 -0.000 0.000 0.202 32 R C 0.868 177.211 176.300 0.072 0.000 0.933 32 R CA -0.035 56.125 56.100 0.101 0.000 1.054 32 R CB -0.633 29.715 30.300 0.080 0.000 0.985 32 R HN 0.507 nan 8.270 nan 0.000 0.489 33 R N 2.001 122.502 120.500 0.002 0.000 2.442 33 R HA 0.064 4.404 4.340 -0.000 0.000 0.291 33 R C -0.678 175.506 176.300 -0.194 0.000 1.069 33 R CA 0.240 56.271 56.100 -0.114 0.000 1.022 33 R CB 0.560 30.774 30.300 -0.144 0.000 0.976 33 R HN -0.011 nan 8.270 nan 0.000 0.443 34 S N 3.000 118.496 115.700 -0.340 0.000 2.557 34 S HA 0.321 4.791 4.470 -0.000 0.000 0.291 34 S C -1.275 173.045 174.600 -0.468 0.000 1.116 34 S CA -1.090 56.856 58.200 -0.422 0.000 0.992 34 S CB 1.385 64.130 63.200 -0.758 0.000 1.028 34 S HN 0.747 nan 8.310 nan 0.000 0.484 35 H N 2.174 121.095 119.070 -0.248 0.000 2.552 35 H HA 0.501 5.057 4.556 -0.000 0.000 0.311 35 H C -0.384 174.852 175.328 -0.154 0.000 1.071 35 H CA -0.656 55.261 56.048 -0.219 0.000 1.307 35 H CB 0.679 30.281 29.762 -0.266 0.000 1.416 35 H HN 0.496 nan 8.280 nan 0.000 0.464 36 I N 3.117 123.698 120.570 0.019 0.000 2.382 36 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 36 I C 0.605 176.800 176.117 0.129 0.000 1.007 36 I CA -0.261 61.060 61.300 0.035 0.000 1.142 36 I CB 1.178 39.167 38.000 -0.019 0.000 1.289 36 I HN 0.535 nan 8.210 nan 0.000 0.453 37 T N 6.844 121.437 114.554 0.065 0.000 2.909 37 T HA 0.617 4.967 4.350 -0.000 0.000 0.286 37 T C -0.682 174.051 174.700 0.055 0.000 1.002 37 T CA -0.401 61.737 62.100 0.063 0.000 1.074 37 T CB 0.981 69.856 68.868 0.011 0.000 0.984 37 T HN 0.441 nan 8.240 nan 0.000 0.495 38 L N 7.325 128.592 121.223 0.074 0.000 2.427 38 L HA 0.541 4.881 4.340 -0.000 0.000 0.264 38 L C -2.278 174.565 176.870 -0.045 0.000 0.989 38 L CA -1.662 53.187 54.840 0.015 0.000 0.865 38 L CB 1.988 44.157 42.059 0.183 0.000 1.209 38 L HN 0.375 nan 8.230 nan 0.000 0.430 39 P HA 0.023 nan 4.420 nan 0.000 0.230 39 P C 0.749 177.963 177.300 -0.144 0.000 1.158 39 P CA 1.072 64.097 63.100 -0.125 0.000 0.769 39 P CB 0.132 31.730 31.700 -0.170 0.000 0.807 40 A N -1.491 121.176 122.820 -0.255 0.000 2.704 40 A HA -0.244 4.075 4.320 -0.000 0.000 0.299 40 A C -0.026 177.426 177.584 -0.220 0.000 1.507 40 A CA 0.968 52.833 52.037 -0.287 0.000 0.776 40 A CB -2.834 16.128 19.000 -0.064 0.000 1.027 40 A HN 0.246 nan 8.150 nan 0.000 0.475 41 Y N -4.238 115.907 120.300 -0.258 0.000 4.272 41 Y HA -0.219 4.331 4.550 -0.000 0.000 0.232 41 Y C 0.832 176.600 175.900 -0.219 0.000 1.149 41 Y CA 1.321 59.200 58.100 -0.367 0.000 1.961 41 Y CB -2.827 35.527 38.460 -0.178 0.000 1.611 41 Y HN 1.494 nan 8.280 nan 0.000 0.682 42 F N -4.140 115.932 119.950 0.203 0.000 2.482 42 F HA -0.154 4.373 4.527 -0.000 0.000 0.321 42 F C 1.213 177.233 175.800 0.367 0.000 0.626 42 F CA -0.508 57.671 58.000 0.299 0.000 1.642 42 F CB -1.679 37.490 39.000 0.282 0.000 2.098 42 F HN 0.374 nan 8.300 nan 0.000 0.295 43 A N 0.886 123.941 122.820 0.392 0.000 2.407 43 A HA 0.574 4.894 4.320 -0.000 0.000 0.248 43 A C 1.646 179.453 177.584 0.372 0.000 1.082 43 A CA 0.378 52.591 52.037 0.293 0.000 0.785 43 A CB 0.233 19.347 19.000 0.191 0.000 1.020 43 A HN 0.777 nan 8.150 nan 0.000 0.489 44 G N 1.089 110.030 108.800 0.235 0.000 2.469 44 G HA2 0.016 3.976 3.960 -0.000 0.000 0.220 44 G HA3 0.016 3.976 3.960 -0.000 0.000 0.220 44 G C 0.799 175.874 174.900 0.292 0.000 1.136 44 G CA 1.570 46.817 45.100 0.245 0.000 0.759 44 G HN 0.728 nan 8.290 nan 0.000 0.562 45 T N -0.512 114.167 114.554 0.209 0.000 2.945 45 T HA 0.598 4.947 4.350 -0.000 0.000 0.286 45 T C 0.121 174.906 174.700 0.141 0.000 1.025 45 T CA 0.196 62.395 62.100 0.165 0.000 1.039 45 T CB 1.879 70.820 68.868 0.121 0.000 1.068 45 T HN 0.440 nan 8.240 nan 0.000 0.497 46 T N -0.422 114.194 114.554 0.104 0.000 2.731 46 T HA 0.708 5.057 4.350 -0.000 0.000 0.300 46 T C -1.607 173.108 174.700 0.026 0.000 1.283 46 T CA -0.970 61.172 62.100 0.070 0.000 1.005 46 T CB 1.933 70.835 68.868 0.057 0.000 1.420 46 T HN 0.514 nan 8.240 nan 0.000 0.503 47 E N 0.031 120.227 120.200 -0.006 0.000 2.383 47 E HA 0.449 4.799 4.350 -0.000 0.000 0.275 47 E C -1.308 175.189 176.600 -0.172 0.000 0.918 47 E CA -0.937 55.364 56.400 -0.165 0.000 0.764 47 E CB 2.518 31.999 29.700 -0.365 0.000 1.252 47 E HN 0.688 nan 8.360 nan 0.000 0.449 48 N N 1.835 120.346 118.700 -0.316 0.000 2.352 48 N HA 0.230 4.970 4.740 -0.000 0.000 0.291 48 N C -1.257 174.038 175.510 -0.359 0.000 1.040 48 N CA -0.541 52.403 53.050 -0.176 0.000 0.864 48 N CB 1.242 39.666 38.487 -0.105 0.000 1.440 48 N HN 0.344 nan 8.380 nan 0.000 0.483 49 W N 3.539 124.723 121.300 -0.194 0.000 2.433 49 W HA 0.403 5.063 4.660 -0.000 0.000 0.315 49 W C -0.545 175.832 176.519 -0.236 0.000 1.087 49 W CA -0.614 56.576 57.345 -0.258 0.000 1.205 49 W CB 1.778 31.060 29.460 -0.296 0.000 1.288 49 W HN 0.140 nan 8.180 nan 0.000 0.504 50 V N 2.885 122.775 119.914 -0.040 0.000 2.357 50 V HA 0.402 4.522 4.120 -0.000 0.000 0.284 50 V C 0.005 176.041 176.094 -0.097 0.000 1.018 50 V CA -0.622 61.561 62.300 -0.196 0.000 0.841 50 V CB 0.924 32.678 31.823 -0.116 0.000 0.991 50 V HN 0.435 nan 8.190 nan 0.000 0.437 51 S N 2.583 118.177 115.700 -0.178 0.000 2.568 51 S HA 0.519 4.989 4.470 -0.000 0.000 0.293 51 S C -0.591 173.932 174.600 -0.129 0.000 1.089 51 S CA -0.549 57.581 58.200 -0.116 0.000 0.945 51 S CB 1.966 65.088 63.200 -0.131 0.000 1.077 51 S HN 0.927 nan 8.310 nan 0.000 0.485 52 C N 3.270 122.530 119.300 -0.067 0.000 2.239 52 C HA 0.778 5.238 4.460 -0.000 0.000 0.325 52 C C 0.716 175.705 174.990 -0.002 0.000 1.231 52 C CA -0.623 58.373 59.018 -0.037 0.000 1.652 52 C CB -1.664 26.067 27.740 -0.016 0.000 2.284 52 C HN 0.937 nan 8.230 nan 0.000 0.499 53 A N 4.964 127.809 122.820 0.042 0.000 2.425 53 A HA 0.601 4.921 4.320 -0.000 0.000 0.249 53 A C 1.345 178.968 177.584 0.066 0.000 1.084 53 A CA 0.841 52.948 52.037 0.117 0.000 0.781 53 A CB -0.104 19.083 19.000 0.311 0.000 1.019 53 A HN 2.495 nan 8.150 nan 0.000 0.490 54 G N 0.084 108.913 108.800 0.048 0.000 3.922 54 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.208 54 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.208 54 G C 1.360 176.266 174.900 0.011 0.000 1.491 54 G CA 0.535 45.648 45.100 0.023 0.000 1.017 54 G HN 1.208 nan 8.290 nan 0.000 0.603 55 C N 1.514 120.820 119.300 0.009 0.000 2.466 55 C HA 0.461 4.921 4.460 -0.000 0.000 0.278 55 C C 2.761 177.746 174.990 -0.008 0.000 1.288 55 C CA 1.859 60.876 59.018 -0.001 0.000 1.722 55 C CB -1.144 26.595 27.740 -0.002 0.000 2.017 55 C HN 2.464 nan 8.230 nan 0.000 0.488 56 G N -0.346 108.450 108.800 -0.006 0.000 2.176 56 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 56 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 56 G C 0.105 174.987 174.900 -0.031 0.000 0.979 56 G CA 0.325 45.413 45.100 -0.020 0.000 0.641 56 G HN 0.447 nan 8.290 nan 0.000 0.530 57 V N 1.649 121.551 119.914 -0.021 0.000 2.583 57 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 57 V C 1.148 177.234 176.094 -0.013 0.000 1.051 57 V CA 0.353 62.643 62.300 -0.015 0.000 1.010 57 V CB 1.471 33.288 31.823 -0.010 0.000 0.988 57 V HN 0.300 nan 8.190 nan 0.000 0.478 58 T N 6.527 121.087 114.554 0.010 0.000 2.814 58 T HA 0.294 4.644 4.350 -0.000 0.000 0.297 58 T C 1.118 175.835 174.700 0.027 0.000 0.956 58 T CA -0.081 62.047 62.100 0.046 0.000 1.123 58 T CB 0.485 69.433 68.868 0.134 0.000 0.902 58 T HN 0.465 nan 8.240 nan 0.000 0.528 59 L N 2.114 123.344 121.223 0.012 0.000 2.513 59 L HA 0.420 4.760 4.340 -0.000 0.000 0.222 59 L C 1.375 178.174 176.870 -0.117 0.000 1.096 59 L CA -0.144 54.678 54.840 -0.031 0.000 0.857 59 L CB -0.115 41.944 42.059 0.001 0.000 1.026 59 L HN 0.794 nan 8.230 nan 0.000 0.469 60 G N -1.965 106.844 108.800 0.016 0.000 2.427 60 G HA2 0.436 4.396 3.960 -0.000 0.000 0.306 60 G HA3 0.436 4.396 3.960 -0.000 0.000 0.306 60 G C -2.074 172.968 174.900 0.238 0.000 1.280 60 G CA -0.489 44.642 45.100 0.052 0.000 0.837 60 G HN 0.034 nan 8.290 nan 0.000 0.482 61 H N -1.690 117.463 119.070 0.138 0.000 3.037 61 H HA 0.679 5.235 4.556 -0.000 0.000 0.336 61 H C -1.121 174.157 175.328 -0.084 0.000 1.323 61 H CA -0.377 55.563 56.048 -0.178 0.000 1.159 61 H CB 2.193 31.782 29.762 -0.289 0.000 1.882 61 H HN 0.620 nan 8.280 nan 0.000 0.535 62 S N 1.606 117.256 115.700 -0.082 0.000 2.540 62 S HA 0.471 4.941 4.470 -0.000 0.000 0.275 62 S C -1.314 173.225 174.600 -0.101 0.000 1.123 62 S CA -0.721 57.382 58.200 -0.161 0.000 0.907 62 S CB 1.391 64.370 63.200 -0.368 0.000 1.081 62 S HN 0.362 nan 8.310 nan 0.000 0.476 63 L N 2.009 123.219 121.223 -0.023 0.000 2.334 63 L HA 0.860 5.200 4.340 -0.000 0.000 0.275 63 L C 0.694 177.622 176.870 0.096 0.000 1.036 63 L CA -0.163 54.690 54.840 0.021 0.000 0.807 63 L CB 1.644 43.719 42.059 0.028 0.000 1.231 63 L HN 0.829 nan 8.230 nan 0.000 0.438 64 G N 0.411 109.262 108.800 0.084 0.000 2.788 64 G HA2 0.776 4.735 3.960 -0.000 0.000 0.293 64 G HA3 0.776 4.735 3.960 -0.000 0.000 0.293 64 G C -1.251 173.719 174.900 0.117 0.000 1.392 64 G CA 0.157 45.326 45.100 0.115 0.000 0.810 64 G HN 0.759 nan 8.290 nan 0.000 0.508 65 A N -0.584 122.305 122.820 0.116 0.000 3.944 65 A HA 0.769 5.089 4.320 -0.000 0.000 0.151 65 A C -0.633 177.068 177.584 0.195 0.000 1.301 65 A CA -0.598 51.536 52.037 0.162 0.000 1.020 65 A CB -0.142 18.965 19.000 0.178 0.000 1.627 65 A HN 1.093 nan 8.150 nan 0.000 0.661 66 F N 1.156 121.157 119.950 0.086 0.000 2.494 66 F HA 0.393 4.920 4.527 -0.000 0.000 0.369 66 F C 0.558 176.395 175.800 0.062 0.000 1.098 66 F CA -0.162 57.912 58.000 0.123 0.000 1.154 66 F CB -0.623 38.538 39.000 0.269 0.000 1.103 66 F HN 0.358 nan 8.300 nan 0.000 0.549 67 L N 4.240 125.213 121.223 -0.417 0.000 3.678 67 L HA -0.298 4.042 4.340 -0.000 0.000 0.425 67 L C 0.508 177.230 176.870 -0.246 0.000 1.240 67 L CA 0.508 55.096 54.840 -0.421 0.000 0.876 67 L CB -2.091 39.544 42.059 -0.707 0.000 1.766 67 L HN 0.735 nan 8.230 nan 0.000 0.917 68 S N -0.342 115.266 115.700 -0.153 0.000 2.579 68 S HA 0.477 4.947 4.470 -0.000 0.000 0.275 68 S C -0.057 174.483 174.600 -0.100 0.000 1.345 68 S CA -0.941 57.178 58.200 -0.135 0.000 1.031 68 S CB 2.351 65.487 63.200 -0.107 0.000 0.892 68 S HN 0.245 nan 8.310 nan 0.000 0.529 69 L N 2.197 123.361 121.223 -0.099 0.000 2.272 69 L HA 0.618 4.957 4.340 -0.000 0.000 0.289 69 L C 0.194 177.032 176.870 -0.053 0.000 1.032 69 L CA -0.545 54.256 54.840 -0.065 0.000 0.810 69 L CB 0.584 42.616 42.059 -0.046 0.000 1.205 69 L HN 1.025 nan 8.230 nan 0.000 0.422 70 A N 5.660 128.452 122.820 -0.048 0.000 2.328 70 A HA 0.636 4.956 4.320 -0.000 0.000 0.284 70 A C -0.442 177.101 177.584 -0.069 0.000 1.160 70 A CA -0.332 51.677 52.037 -0.047 0.000 0.818 70 A CB 0.583 19.549 19.000 -0.057 0.000 1.087 70 A HN 0.766 nan 8.150 nan 0.000 0.504 71 V N -0.996 118.884 119.914 -0.056 0.000 2.925 71 V HA 0.948 5.068 4.120 -0.000 0.000 0.311 71 V C -0.249 175.789 176.094 -0.094 0.000 1.104 71 V CA -0.413 61.844 62.300 -0.071 0.000 0.954 71 V CB 1.422 33.226 31.823 -0.032 0.000 1.022 71 V HN 1.777 nan 8.190 nan 0.000 0.427 72 A N 2.277 125.005 122.820 -0.153 0.000 2.385 72 A HA 0.880 5.200 4.320 -0.000 0.000 0.290 72 A C 0.232 177.675 177.584 -0.235 0.000 1.094 72 A CA -0.086 51.830 52.037 -0.201 0.000 0.729 72 A CB 1.047 19.835 19.000 -0.354 0.000 1.194 72 A HN 2.030 nan 8.150 nan 0.000 0.442 73 G N 0.796 109.529 108.800 -0.113 0.000 2.365 73 G HA2 0.331 4.291 3.960 -0.000 0.000 0.249 73 G HA3 0.331 4.291 3.960 -0.000 0.000 0.249 73 G C 0.595 175.381 174.900 -0.191 0.000 1.288 73 G CA -0.213 44.840 45.100 -0.077 0.000 0.887 73 G HN 0.833 nan 8.290 nan 0.000 0.524 74 H N 1.791 120.901 119.070 0.067 0.000 2.456 74 H HA -0.157 4.399 4.556 -0.000 0.000 0.296 74 H C 2.667 178.013 175.328 0.030 0.000 1.079 74 H CA 1.695 57.745 56.048 0.004 0.000 1.322 74 H CB 0.106 29.798 29.762 -0.116 0.000 1.388 74 H HN 0.639 nan 8.280 nan 0.000 0.538 75 S N -0.534 115.263 115.700 0.162 0.000 2.489 75 S HA 0.067 4.536 4.470 -0.000 0.000 0.228 75 S C 1.805 176.460 174.600 0.092 0.000 0.995 75 S CA 0.659 58.947 58.200 0.147 0.000 0.934 75 S CB 0.011 63.301 63.200 0.149 0.000 0.771 75 S HN 0.591 nan 8.310 nan 0.000 0.522 76 G N 1.047 109.885 108.800 0.062 0.000 2.149 76 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.235 76 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.235 76 G C 0.741 175.692 174.900 0.086 0.000 1.018 76 G CA 0.562 45.704 45.100 0.069 0.000 0.728 76 G HN 1.063 nan 8.290 nan 0.000 0.508 77 S N -0.857 114.888 115.700 0.075 0.000 2.458 77 S HA 0.406 4.875 4.470 -0.000 0.000 0.223 77 S C 0.591 175.224 174.600 0.055 0.000 1.019 77 S CA 1.135 59.374 58.200 0.065 0.000 0.937 77 S CB 0.263 63.497 63.200 0.057 0.000 0.788 77 S HN 1.387 nan 8.310 nan 0.000 0.511 78 D N -0.398 120.040 120.400 0.062 0.000 2.653 78 D HA 0.523 5.163 4.640 -0.000 0.000 0.258 78 D C -0.976 175.383 176.300 0.099 0.000 1.252 78 D CA -1.048 52.968 54.000 0.028 0.000 0.777 78 D CB 0.484 41.265 40.800 -0.031 0.000 1.339 78 D HN 0.237 nan 8.370 nan 0.000 0.422 79 F N -1.220 118.704 119.950 -0.044 0.000 2.588 79 F HA 0.976 5.503 4.527 -0.000 0.000 0.310 79 F C -1.076 174.731 175.800 0.012 0.000 1.082 79 F CA -0.940 56.993 58.000 -0.111 0.000 0.929 79 F CB 1.663 40.496 39.000 -0.278 0.000 1.254 79 F HN 0.753 nan 8.300 nan 0.000 0.455 80 A N 2.653 125.548 122.820 0.125 0.000 2.552 80 A HA 0.942 5.262 4.320 -0.000 0.000 0.288 80 A C -2.131 175.520 177.584 0.113 0.000 1.193 80 A CA -0.956 51.122 52.037 0.068 0.000 0.713 80 A CB 2.021 21.009 19.000 -0.021 0.000 1.305 80 A HN 1.527 nan 8.150 nan 0.000 0.424 81 L N -0.607 120.651 121.223 0.059 0.000 2.588 81 L HA 0.738 5.077 4.340 -0.000 0.000 0.263 81 L C -0.601 176.208 176.870 -0.101 0.000 0.935 81 L CA -0.426 54.430 54.840 0.028 0.000 0.891 81 L CB 1.616 43.787 42.059 0.186 0.000 1.318 81 L HN 1.254 nan 8.230 nan 0.000 0.409 82 A N 3.409 126.134 122.820 -0.159 0.000 2.301 82 A HA 0.809 5.129 4.320 -0.000 0.000 0.298 82 A C -0.252 177.096 177.584 -0.393 0.000 1.185 82 A CA 0.127 51.993 52.037 -0.284 0.000 0.830 82 A CB 1.255 20.117 19.000 -0.229 0.000 1.112 82 A HN 0.803 nan 8.150 nan 0.000 0.508 83 S N 0.821 116.107 115.700 -0.690 0.000 2.625 83 S HA 0.812 5.282 4.470 -0.000 0.000 0.271 83 S C -0.862 173.264 174.600 -0.790 0.000 1.161 83 S CA -0.345 57.406 58.200 -0.749 0.000 0.820 83 S CB 1.748 64.501 63.200 -0.744 0.000 1.137 83 S HN 0.863 nan 8.310 nan 0.000 0.470 84 T N 2.184 116.503 114.554 -0.391 0.000 2.921 84 T HA 0.712 5.062 4.350 -0.000 0.000 0.297 84 T C -1.241 173.357 174.700 -0.170 0.000 1.013 84 T CA -0.431 61.519 62.100 -0.250 0.000 0.990 84 T CB 1.615 70.367 68.868 -0.194 0.000 1.023 84 T HN 0.507 nan 8.240 nan 0.000 0.447 85 S N 1.553 117.106 115.700 -0.245 0.000 2.632 85 S HA 0.881 5.351 4.470 -0.000 0.000 0.289 85 S C -1.554 172.718 174.600 -0.547 0.000 1.115 85 S CA -0.706 57.363 58.200 -0.217 0.000 0.889 85 S CB 1.051 64.285 63.200 0.057 0.000 1.116 85 S HN 0.545 nan 8.310 nan 0.000 0.486 86 F N 0.741 120.735 119.950 0.073 0.000 2.578 86 F HA 0.667 5.194 4.527 -0.000 0.000 0.311 86 F C 0.268 176.083 175.800 0.024 0.000 1.094 86 F CA -1.041 56.982 58.000 0.039 0.000 0.923 86 F CB 1.324 40.331 39.000 0.012 0.000 1.230 86 F HN 0.646 nan 8.300 nan 0.000 0.450 87 A N 2.641 125.569 122.820 0.181 0.000 2.450 87 A HA 0.607 4.927 4.320 -0.000 0.000 0.255 87 A C 0.483 178.129 177.584 0.102 0.000 1.096 87 A CA -0.378 51.722 52.037 0.104 0.000 0.778 87 A CB 0.068 19.109 19.000 0.068 0.000 1.031 87 A HN 0.838 nan 8.150 nan 0.000 0.494 88 R N 0.920 121.464 120.500 0.073 0.000 3.390 88 R HA -0.115 4.225 4.340 -0.000 0.000 0.280 88 R C 0.188 176.519 176.300 0.051 0.000 1.126 88 R CA 0.859 56.987 56.100 0.047 0.000 0.757 88 R CB -2.872 27.444 30.300 0.027 0.000 1.296 88 R HN 0.976 nan 8.270 nan 0.000 0.431 89 S N -0.212 115.543 115.700 0.093 0.000 4.176 89 S HA 0.059 4.529 4.470 -0.000 0.000 0.501 89 S C 1.301 175.925 174.600 0.041 0.000 0.996 89 S CA 1.598 59.880 58.200 0.136 0.000 1.361 89 S CB -0.328 62.969 63.200 0.162 0.000 0.860 89 S HN 1.070 nan 8.310 nan 0.000 0.534 90 A N 3.083 125.868 122.820 -0.059 0.000 3.441 90 A HA 0.022 4.342 4.320 -0.000 0.000 0.194 90 A C 0.091 177.301 177.584 -0.623 0.000 1.631 90 A CA 0.402 52.208 52.037 -0.385 0.000 2.058 90 A CB -1.050 17.809 19.000 -0.235 0.000 0.374 90 A HN 0.841 nan 8.150 nan 0.000 0.567 91 K N -1.627 118.578 120.400 -0.325 0.000 2.499 91 K HA 0.747 5.066 4.320 -0.000 0.000 0.277 91 K C 0.611 177.201 176.600 -0.016 0.000 1.025 91 K CA -0.377 55.774 56.287 -0.226 0.000 0.900 91 K CB 1.225 33.638 32.500 -0.144 0.000 1.494 91 K HN 2.002 nan 8.250 nan 0.000 0.442 92 G N 0.472 109.285 108.800 0.022 0.000 2.587 92 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.212 92 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.212 92 G C -1.218 173.778 174.900 0.161 0.000 1.327 92 G CA -0.491 44.659 45.100 0.082 0.000 0.898 92 G HN 0.637 nan 8.290 nan 0.000 0.551 93 K N 0.865 121.343 120.400 0.130 0.000 2.451 93 K HA 0.173 4.493 4.320 -0.000 0.000 0.280 93 K C 0.901 177.601 176.600 0.166 0.000 1.020 93 K CA 0.033 56.395 56.287 0.125 0.000 1.008 93 K CB 0.405 32.946 32.500 0.068 0.000 0.917 93 K HN 0.738 nan 8.250 nan 0.000 0.478 94 R N 2.107 122.698 120.500 0.152 0.000 2.457 94 R HA 0.277 4.617 4.340 -0.000 0.000 0.284 94 R C -1.013 175.247 176.300 -0.067 0.000 1.024 94 R CA -0.261 55.839 56.100 0.000 0.000 1.025 94 R CB 0.984 31.341 30.300 0.096 0.000 1.063 94 R HN 0.474 nan 8.270 nan 0.000 0.493 95 T N 3.296 117.755 114.554 -0.158 0.000 3.011 95 T HA 0.240 4.590 4.350 -0.000 0.000 0.303 95 T C -1.565 173.125 174.700 -0.016 0.000 0.997 95 T CA -0.878 61.195 62.100 -0.046 0.000 1.007 95 T CB 1.466 70.332 68.868 -0.004 0.000 1.017 95 T HN 0.534 nan 8.240 nan 0.000 0.443 96 D N 2.361 122.747 120.400 -0.024 0.000 2.181 96 D HA 0.642 5.282 4.640 -0.000 0.000 0.248 96 D C -0.529 175.764 176.300 -0.013 0.000 1.020 96 D CA -0.017 53.913 54.000 -0.116 0.000 0.891 96 D CB 1.433 42.115 40.800 -0.198 0.000 1.187 96 D HN 0.642 nan 8.370 nan 0.000 0.443 97 Y N -2.377 117.812 120.300 -0.186 0.000 2.641 97 Y HA 0.546 5.096 4.550 -0.000 0.000 0.333 97 Y C -1.630 174.165 175.900 -0.176 0.000 1.174 97 Y CA -1.315 56.685 58.100 -0.166 0.000 1.057 97 Y CB 0.497 38.877 38.460 -0.133 0.000 1.322 97 Y HN 0.091 nan 8.280 nan 0.000 0.457 98 V N 2.160 122.051 119.914 -0.039 0.000 2.472 98 V HA 0.458 4.577 4.120 -0.000 0.000 0.290 98 V C -0.619 175.471 176.094 -0.007 0.000 1.037 98 V CA -0.451 61.794 62.300 -0.090 0.000 0.908 98 V CB 1.467 33.241 31.823 -0.081 0.000 0.985 98 V HN 0.831 nan 8.190 nan 0.000 0.454 99 E N 3.165 123.318 120.200 -0.079 0.000 2.234 99 E HA 0.665 5.015 4.350 -0.000 0.000 0.266 99 E C -1.872 174.490 176.600 -0.397 0.000 0.877 99 E CA -0.467 55.798 56.400 -0.224 0.000 0.758 99 E CB 2.291 31.888 29.700 -0.172 0.000 1.170 99 E HN 0.435 nan 8.360 nan 0.000 0.415 100 V N 5.254 124.839 119.914 -0.548 0.000 2.483 100 V HA 0.465 4.585 4.120 -0.000 0.000 0.297 100 V C -1.059 174.638 176.094 -0.663 0.000 1.027 100 V CA -0.609 61.410 62.300 -0.469 0.000 0.855 100 V CB 0.879 32.548 31.823 -0.257 0.000 0.995 100 V HN 0.528 nan 8.190 nan 0.000 0.424 101 F N 1.768 121.401 119.950 -0.528 0.000 2.492 101 F HA 0.452 4.979 4.527 -0.000 0.000 0.327 101 F C 0.516 175.981 175.800 -0.560 0.000 1.079 101 F CA -1.031 56.597 58.000 -0.621 0.000 0.967 101 F CB 0.956 39.364 39.000 -0.986 0.000 1.169 101 F HN 0.417 nan 8.300 nan 0.000 0.472 102 D N 3.549 123.888 120.400 -0.101 0.000 2.417 102 D HA 0.082 4.722 4.640 -0.000 0.000 0.250 102 D C -1.759 174.570 176.300 0.047 0.000 1.166 102 D CA -1.360 52.626 54.000 -0.024 0.000 0.881 102 D CB 1.693 42.511 40.800 0.029 0.000 1.164 102 D HN 0.185 nan 8.370 nan 0.000 0.467 103 P HA -0.041 nan 4.420 nan 0.000 0.237 103 P C 1.211 178.779 177.300 0.447 0.000 1.178 103 P CA 0.225 63.557 63.100 0.387 0.000 0.766 103 P CB 0.538 32.437 31.700 0.331 0.000 0.876 104 V N -0.084 120.016 119.914 0.310 0.000 2.581 104 V HA -0.061 4.059 4.120 -0.000 0.000 0.240 104 V C 2.507 178.728 176.094 0.212 0.000 1.054 104 V CA 2.315 64.735 62.300 0.199 0.000 1.076 104 V CB -1.244 30.538 31.823 -0.068 0.000 0.748 104 V HN 0.223 nan 8.190 nan 0.000 0.474 105 T N -4.359 110.317 114.554 0.203 0.000 3.037 105 T HA 0.051 4.401 4.350 -0.000 0.000 0.251 105 T C 0.939 175.912 174.700 0.455 0.000 1.079 105 T CA 0.271 62.498 62.100 0.212 0.000 1.067 105 T CB -0.020 68.908 68.868 0.099 0.000 0.948 105 T HN 0.184 nan 8.240 nan 0.000 0.496 106 F N 0.207 120.226 119.950 0.116 0.000 2.840 106 F HA -0.133 4.394 4.527 -0.000 0.000 0.310 106 F C 0.119 176.040 175.800 0.201 0.000 0.688 106 F CA -0.512 57.573 58.000 0.141 0.000 1.286 106 F CB -2.274 36.790 39.000 0.106 0.000 1.612 106 F HN 0.300 nan 8.300 nan 0.000 0.335 107 L N 1.972 123.377 121.223 0.302 0.000 2.326 107 L HA 0.412 4.752 4.340 -0.000 0.000 0.278 107 L C -1.840 175.103 176.870 0.121 0.000 1.092 107 L CA -1.904 53.066 54.840 0.216 0.000 0.810 107 L CB 0.493 42.622 42.059 0.116 0.000 1.153 107 L HN -0.309 nan 8.230 nan 0.000 0.439 108 P HA -0.003 nan 4.420 nan 0.000 0.262 108 P C 0.753 177.932 177.300 -0.201 0.000 1.199 108 P CA 0.267 63.185 63.100 -0.304 0.000 0.763 108 P CB 0.383 31.912 31.700 -0.286 0.000 0.790 109 I N 0.656 121.085 120.570 -0.236 0.000 3.603 109 I HA 0.482 4.651 4.170 -0.000 0.000 0.297 109 I C 0.439 176.466 176.117 -0.149 0.000 1.269 109 I CA 0.033 61.244 61.300 -0.148 0.000 1.361 109 I CB 0.238 38.168 38.000 -0.116 0.000 1.063 109 I HN 0.159 nan 8.210 nan 0.000 0.448 110 A N 0.859 123.556 122.820 -0.206 0.000 2.605 110 A HA 0.592 4.911 4.320 -0.000 0.000 0.294 110 A C -1.928 175.537 177.584 -0.199 0.000 1.062 110 A CA -0.508 51.430 52.037 -0.165 0.000 0.682 110 A CB 1.473 20.394 19.000 -0.132 0.000 1.278 110 A HN 0.228 nan 8.150 nan 0.000 0.410 111 D N 1.679 121.995 120.400 -0.141 0.000 2.478 111 D HA 0.487 5.127 4.640 -0.000 0.000 0.240 111 D C -1.453 174.806 176.300 -0.070 0.000 1.364 111 D CA 0.031 53.959 54.000 -0.120 0.000 0.987 111 D CB 0.810 41.508 40.800 -0.171 0.000 1.328 111 D HN 0.468 nan 8.370 nan 0.000 0.584 112 I N 2.562 123.118 120.570 -0.025 0.000 2.378 112 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 112 I C 0.558 176.691 176.117 0.027 0.000 0.992 112 I CA -0.755 60.539 61.300 -0.010 0.000 1.154 112 I CB 1.862 39.853 38.000 -0.015 0.000 1.315 112 I HN 0.077 nan 8.210 nan 0.000 0.448 113 E N 6.380 126.589 120.200 0.016 0.000 2.301 113 E HA 0.441 4.791 4.350 -0.000 0.000 0.275 113 E C -1.005 175.600 176.600 0.009 0.000 1.030 113 E CA -0.646 55.772 56.400 0.030 0.000 0.852 113 E CB 1.659 31.365 29.700 0.011 0.000 1.060 113 E HN 0.438 nan 8.360 nan 0.000 0.401 114 L N 4.747 125.961 121.223 -0.015 0.000 2.264 114 L HA 0.216 4.556 4.340 -0.000 0.000 0.289 114 L C -1.580 175.297 176.870 0.011 0.000 1.044 114 L CA -1.905 52.922 54.840 -0.022 0.000 0.807 114 L CB 0.623 42.588 42.059 -0.158 0.000 1.192 114 L HN 0.312 nan 8.230 nan 0.000 0.425 115 P HA -0.226 nan 4.420 nan 0.000 0.210 115 P C 0.224 177.543 177.300 0.032 0.000 1.151 115 P CA 1.482 64.603 63.100 0.036 0.000 0.949 115 P CB 0.178 31.904 31.700 0.044 0.000 0.786 116 D N -1.612 118.814 120.400 0.044 0.000 2.894 116 D HA 0.367 5.007 4.640 -0.000 0.000 0.273 116 D C -0.146 176.182 176.300 0.047 0.000 1.328 116 D CA -0.022 54.002 54.000 0.041 0.000 0.845 116 D CB -0.114 40.709 40.800 0.037 0.000 1.072 116 D HN 0.084 nan 8.370 nan 0.000 0.484 117 A N 2.497 125.337 122.820 0.032 0.000 2.519 117 A HA -0.159 4.161 4.320 -0.000 0.000 0.297 117 A C -1.458 176.163 177.584 0.063 0.000 1.472 117 A CA 0.066 52.121 52.037 0.030 0.000 0.739 117 A CB -1.107 17.923 19.000 0.049 0.000 1.096 117 A HN 0.272 nan 8.150 nan 0.000 0.414 118 P HA 0.026 nan 4.420 nan 0.000 0.255 118 P C 1.467 178.901 177.300 0.223 0.000 1.248 118 P CA 0.033 63.230 63.100 0.161 0.000 0.807 118 P CB 0.125 31.995 31.700 0.284 0.000 1.150 119 R N -0.502 120.048 120.500 0.082 0.000 2.134 119 R HA -0.156 4.183 4.340 -0.000 0.000 0.248 119 R C 0.277 176.758 176.300 0.303 0.000 1.143 119 R CA 1.157 57.299 56.100 0.070 0.000 0.957 119 R CB -0.927 29.303 30.300 -0.116 0.000 0.867 119 R HN 0.159 nan 8.270 nan 0.000 0.441 120 F N 0.487 120.497 119.950 0.101 0.000 2.174 120 F HA -0.215 4.312 4.527 -0.000 0.000 0.496 120 F C -1.149 174.684 175.800 0.056 0.000 1.258 120 F CA -0.327 57.748 58.000 0.125 0.000 1.597 120 F CB -1.106 38.031 39.000 0.229 0.000 2.532 120 F HN -0.152 nan 8.300 nan 0.000 0.732 121 S N 5.125 120.740 115.700 -0.142 0.000 2.465 121 S HA 0.852 5.322 4.470 -0.000 0.000 0.279 121 S C -0.285 173.977 174.600 -0.564 0.000 1.201 121 S CA -0.050 57.964 58.200 -0.309 0.000 1.053 121 S CB 1.629 64.775 63.200 -0.090 0.000 0.953 121 S HN 0.843 nan 8.310 nan 0.000 0.488 122 V N 0.670 120.266 119.914 -0.531 0.000 3.225 122 V HA 0.664 4.784 4.120 -0.000 0.000 0.293 122 V C 0.430 176.439 176.094 -0.142 0.000 1.405 122 V CA -1.411 60.630 62.300 -0.433 0.000 1.038 122 V CB 1.255 32.683 31.823 -0.659 0.000 1.123 122 V HN 0.847 nan 8.190 nan 0.000 0.447 123 G N 1.790 110.646 108.800 0.093 0.000 2.353 123 G HA2 0.486 4.445 3.960 -0.000 0.000 0.239 123 G HA3 0.486 4.445 3.960 -0.000 0.000 0.239 123 G C -2.539 172.470 174.900 0.182 0.000 1.295 123 G CA -0.549 44.720 45.100 0.282 0.000 0.884 123 G HN 0.550 nan 8.290 nan 0.000 0.537 124 P HA 0.427 nan 4.420 nan 0.000 0.277 124 P C -0.525 176.839 177.300 0.106 0.000 1.240 124 P CA -0.562 62.594 63.100 0.093 0.000 0.798 124 P CB 1.099 32.827 31.700 0.047 0.000 0.979 125 R N 0.597 121.102 120.500 0.009 0.000 2.575 125 R HA 0.416 4.756 4.340 -0.000 0.000 0.293 125 R C -0.825 175.466 176.300 -0.016 0.000 0.983 125 R CA -1.012 55.078 56.100 -0.017 0.000 0.887 125 R CB 1.297 31.598 30.300 0.001 0.000 1.184 125 R HN 0.252 nan 8.270 nan 0.000 0.445 126 V N 1.763 121.659 119.914 -0.031 0.000 2.694 126 V HA 0.030 4.149 4.120 -0.000 0.000 0.306 126 V C 0.509 176.543 176.094 -0.101 0.000 1.054 126 V CA 0.197 62.391 62.300 -0.177 0.000 1.161 126 V CB 0.019 31.736 31.823 -0.176 0.000 0.916 126 V HN 1.004 nan 8.190 nan 0.000 0.490 127 H N 1.070 120.177 119.070 0.061 0.000 3.615 127 H HA -0.147 4.409 4.556 -0.000 0.000 0.166 127 H C 0.776 176.085 175.328 -0.031 0.000 0.882 127 H CA 1.052 57.141 56.048 0.068 0.000 1.228 127 H CB -1.194 28.662 29.762 0.157 0.000 0.936 127 H HN 0.693 nan 8.280 nan 0.000 0.421 128 I N 0.934 121.481 120.570 -0.039 0.000 3.793 128 I HA 0.234 4.403 4.170 -0.000 0.000 0.315 128 I C 0.054 176.189 176.117 0.030 0.000 1.275 128 I CA 0.651 61.873 61.300 -0.129 0.000 1.214 128 I CB 0.393 38.272 38.000 -0.202 0.000 1.018 128 I HN 0.094 nan 8.210 nan 0.000 0.439 129 I N 0.143 120.727 120.570 0.022 0.000 2.667 129 I HA 0.439 4.609 4.170 -0.000 0.000 0.288 129 I C -0.421 175.708 176.117 0.021 0.000 1.267 129 I CA -0.599 60.736 61.300 0.060 0.000 1.055 129 I CB 1.823 39.878 38.000 0.091 0.000 1.294 129 I HN -0.044 nan 8.210 nan 0.000 0.429 130 G N 3.982 112.808 108.800 0.043 0.000 2.704 130 G HA2 0.398 4.357 3.960 -0.000 0.000 0.293 130 G HA3 0.398 4.357 3.960 -0.000 0.000 0.293 130 G C -1.687 173.255 174.900 0.070 0.000 1.421 130 G CA -0.687 44.450 45.100 0.062 0.000 0.870 130 G HN 0.594 nan 8.290 nan 0.000 0.492 131 N N -0.916 117.839 118.700 0.091 0.000 2.525 131 N HA 0.394 5.134 4.740 -0.000 0.000 0.271 131 N C 0.658 176.240 175.510 0.121 0.000 1.194 131 N CA -0.316 52.792 53.050 0.097 0.000 0.964 131 N CB 1.213 39.766 38.487 0.109 0.000 1.126 131 N HN 0.761 nan 8.380 nan 0.000 0.452 132 C N 0.712 120.076 119.300 0.106 0.000 2.362 132 C HA 0.604 5.064 4.460 -0.000 0.000 0.363 132 C C 1.921 176.987 174.990 0.128 0.000 1.220 132 C CA -0.528 58.560 59.018 0.116 0.000 2.379 132 C CB 0.147 27.945 27.740 0.097 0.000 2.351 132 C HN 0.848 nan 8.230 nan 0.000 0.582 133 A N 1.734 124.630 122.820 0.127 0.000 2.032 133 A HA -0.102 4.218 4.320 -0.000 0.000 0.221 133 A C 2.239 179.887 177.584 0.107 0.000 1.165 133 A CA 2.531 54.643 52.037 0.125 0.000 0.645 133 A CB -1.092 17.964 19.000 0.092 0.000 0.807 133 A HN 1.602 nan 8.150 nan 0.000 0.453 134 S N -2.378 113.373 115.700 0.086 0.000 2.528 134 S HA 0.153 4.623 4.470 -0.000 0.000 0.219 134 S C 0.867 175.512 174.600 0.075 0.000 0.985 134 S CA 0.853 59.094 58.200 0.070 0.000 0.914 134 S CB -0.277 62.954 63.200 0.052 0.000 0.776 134 S HN 0.824 nan 8.310 nan 0.000 0.526 135 S N 0.181 115.933 115.700 0.087 0.000 3.476 135 S HA -0.208 4.262 4.470 -0.000 0.000 0.309 135 S C 0.995 175.627 174.600 0.053 0.000 1.222 135 S CA 0.643 58.890 58.200 0.078 0.000 0.922 135 S CB -1.921 61.330 63.200 0.086 0.000 1.023 135 S HN 1.098 nan 8.310 nan 0.000 0.591 136 A N -1.406 121.443 122.820 0.049 0.000 2.147 136 A HA 0.477 4.797 4.320 -0.000 0.000 0.211 136 A C 0.871 178.477 177.584 0.036 0.000 1.160 136 A CA 0.923 52.981 52.037 0.036 0.000 0.781 136 A CB 0.174 19.194 19.000 0.034 0.000 0.842 136 A HN 0.696 nan 8.150 nan 0.000 0.475 137 C N -1.680 117.648 119.300 0.047 0.000 2.889 137 C HA 0.727 5.187 4.460 -0.000 0.000 0.307 137 C C -0.589 174.435 174.990 0.056 0.000 1.251 137 C CA -0.902 58.145 59.018 0.049 0.000 1.593 137 C CB 1.332 29.102 27.740 0.051 0.000 2.104 137 C HN 0.530 nan 8.230 nan 0.000 0.476 138 L N 2.451 123.712 121.223 0.062 0.000 2.404 138 L HA 0.643 4.983 4.340 -0.000 0.000 0.272 138 L C -1.581 175.347 176.870 0.097 0.000 0.980 138 L CA -0.307 54.579 54.840 0.077 0.000 0.836 138 L CB 0.668 42.772 42.059 0.074 0.000 1.238 138 L HN 0.451 nan 8.230 nan 0.000 0.408 139 L N 5.686 126.942 121.223 0.055 0.000 2.312 139 L HA 0.535 4.874 4.340 -0.000 0.000 0.281 139 L C -0.290 176.624 176.870 0.074 0.000 1.070 139 L CA -0.082 54.747 54.840 -0.019 0.000 0.805 139 L CB 0.918 42.878 42.059 -0.165 0.000 1.174 139 L HN 0.647 nan 8.230 nan 0.000 0.434 140 F N 1.834 121.775 119.950 -0.016 0.000 2.588 140 F HA 0.620 5.147 4.527 -0.000 0.000 0.310 140 F C -1.163 174.688 175.800 0.085 0.000 1.082 140 F CA -1.560 56.459 58.000 0.032 0.000 0.929 140 F CB 1.324 40.333 39.000 0.015 0.000 1.254 140 F HN 0.228 nan 8.300 nan 0.000 0.455 141 F N 4.953 124.976 119.950 0.122 0.000 2.404 141 F HA 0.573 5.100 4.527 -0.000 0.000 0.345 141 F C -1.035 174.859 175.800 0.155 0.000 1.110 141 F CA -0.954 57.061 58.000 0.026 0.000 1.130 141 F CB 1.055 40.084 39.000 0.049 0.000 1.129 141 F HN 0.724 nan 8.300 nan 0.000 0.500 142 L N 7.795 128.554 121.223 -0.773 0.000 2.307 142 L HA 0.292 4.632 4.340 -0.000 0.000 0.284 142 L C -0.588 175.652 176.870 -1.050 0.000 1.023 142 L CA -0.466 54.054 54.840 -0.534 0.000 0.810 142 L CB 1.439 43.328 42.059 -0.282 0.000 1.231 142 L HN 0.895 nan 8.230 nan 0.000 0.423 143 F N 3.313 122.791 119.950 -0.785 0.000 2.390 143 F HA 0.406 4.933 4.527 -0.000 0.000 0.281 143 F C 1.257 176.887 175.800 -0.282 0.000 1.016 143 F CA 0.332 57.920 58.000 -0.686 0.000 1.286 143 F CB 0.102 38.528 39.000 -0.956 0.000 1.134 143 F HN 0.429 nan 8.300 nan 0.000 0.597 144 G N 0.102 108.951 108.800 0.082 0.000 2.403 144 G HA2 0.382 4.342 3.960 -0.000 0.000 0.259 144 G HA3 0.382 4.342 3.960 -0.000 0.000 0.259 144 G C 0.370 175.243 174.900 -0.044 0.000 1.244 144 G CA 0.549 45.683 45.100 0.057 0.000 0.849 144 G HN 0.577 nan 8.290 nan 0.000 0.532 145 S N -0.021 115.636 115.700 -0.071 0.000 1.356 145 S HA -0.233 4.237 4.470 -0.000 0.000 0.252 145 S C 0.742 175.263 174.600 -0.132 0.000 0.626 145 S CA 1.818 59.975 58.200 -0.071 0.000 1.154 145 S CB -1.699 61.475 63.200 -0.044 0.000 0.913 145 S HN 2.330 nan 8.310 nan 0.000 0.491 146 S N 0.452 116.046 115.700 -0.178 0.000 2.537 146 S HA 0.814 5.284 4.470 -0.000 0.000 0.270 146 S C -0.593 173.821 174.600 -0.309 0.000 1.142 146 S CA 0.045 58.117 58.200 -0.214 0.000 0.870 146 S CB 1.812 64.921 63.200 -0.152 0.000 1.112 146 S HN 1.679 nan 8.310 nan 0.000 0.466 147 A N 1.500 124.121 122.820 -0.332 0.000 2.522 147 A HA 0.669 4.989 4.320 -0.000 0.000 0.256 147 A C 0.532 177.892 177.584 -0.373 0.000 1.086 147 A CA 0.300 52.090 52.037 -0.412 0.000 0.763 147 A CB -0.939 17.895 19.000 -0.278 0.000 1.024 147 A HN 1.932 nan 8.150 nan 0.000 0.502 148 A N 1.870 124.357 122.820 -0.556 0.000 2.594 148 A HA 0.799 5.119 4.320 -0.000 0.000 0.295 148 A C -0.346 176.997 177.584 -0.402 0.000 1.071 148 A CA 0.033 51.847 52.037 -0.371 0.000 0.685 148 A CB 1.112 19.934 19.000 -0.296 0.000 1.285 148 A HN 2.271 nan 8.150 nan 0.000 0.405 149 A N 0.801 123.472 122.820 -0.249 0.000 2.277 149 A HA 0.672 4.992 4.320 -0.000 0.000 0.318 149 A C 0.472 177.803 177.584 -0.422 0.000 1.339 149 A CA 0.128 52.004 52.037 -0.268 0.000 0.875 149 A CB 0.102 19.058 19.000 -0.074 0.000 1.158 149 A HN 1.921 nan 8.150 nan 0.000 0.514 150 G N 1.465 109.735 108.800 -0.884 0.000 2.370 150 G HA2 0.488 4.447 3.960 -0.000 0.000 0.272 150 G HA3 0.488 4.447 3.960 -0.000 0.000 0.272 150 G C -0.387 174.190 174.900 -0.539 0.000 1.208 150 G CA -0.394 44.103 45.100 -1.006 0.000 0.856 150 G HN 0.757 nan 8.290 nan 0.000 0.500 151 L N 2.935 124.048 121.223 -0.184 0.000 2.277 151 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 151 L C 0.145 177.052 176.870 0.062 0.000 1.028 151 L CA -0.504 54.314 54.840 -0.036 0.000 0.835 151 L CB 1.351 43.397 42.059 -0.023 0.000 1.215 151 L HN 0.533 nan 8.230 nan 0.000 0.425 152 S N 4.253 120.021 115.700 0.113 0.000 2.437 152 S HA 0.397 4.867 4.470 -0.000 0.000 0.305 152 S C -0.791 173.847 174.600 0.063 0.000 1.109 152 S CA -0.531 57.736 58.200 0.113 0.000 1.099 152 S CB 1.688 64.980 63.200 0.154 0.000 1.004 152 S HN 0.477 nan 8.310 nan 0.000 0.475 153 V N 7.066 127.006 119.914 0.043 0.000 2.328 153 V HA 0.624 4.744 4.120 -0.000 0.000 0.278 153 V C -2.629 173.474 176.094 0.014 0.000 1.021 153 V CA -2.433 59.883 62.300 0.027 0.000 0.838 153 V CB 1.365 33.201 31.823 0.023 0.000 0.999 153 V HN 0.763 nan 8.190 nan 0.000 0.447 154 P HA 0.398 nan 4.420 nan 0.000 0.260 154 P C 0.486 177.783 177.300 -0.004 0.000 1.651 154 P CA 0.304 63.400 63.100 -0.006 0.000 1.139 154 P CB 0.579 32.271 31.700 -0.012 0.000 1.756 155 G N 1.852 110.648 108.800 -0.006 0.000 4.417 155 G HA2 0.322 4.281 3.960 -0.000 0.000 0.221 155 G HA3 0.322 4.281 3.960 -0.000 0.000 0.221 155 G C 0.208 175.103 174.900 -0.009 0.000 1.003 155 G CA 0.368 45.465 45.100 -0.005 0.000 0.832 155 G HN 0.440 nan 8.290 nan 0.000 0.356 156 A N -0.693 122.118 122.820 -0.014 0.000 2.648 156 A HA 0.213 4.533 4.320 -0.000 0.000 0.297 156 A C 0.242 177.820 177.584 -0.010 0.000 1.467 156 A CA 1.443 53.468 52.037 -0.020 0.000 0.731 156 A CB -1.856 17.126 19.000 -0.030 0.000 1.085 156 A HN 1.914 nan 8.150 nan 0.000 0.437 157 S N -0.954 114.747 115.700 0.002 0.000 2.542 157 S HA 0.479 4.949 4.470 -0.000 0.000 0.276 157 S C -0.970 173.647 174.600 0.027 0.000 1.148 157 S CA 0.067 58.273 58.200 0.010 0.000 0.886 157 S CB 1.250 64.454 63.200 0.007 0.000 1.109 157 S HN 1.187 nan 8.310 nan 0.000 0.458 158 D N 2.230 122.652 120.400 0.037 0.000 2.458 158 D HA 0.195 4.835 4.640 -0.000 0.000 0.243 158 D C 0.696 177.024 176.300 0.047 0.000 1.146 158 D CA 0.467 54.506 54.000 0.065 0.000 0.877 158 D CB 0.864 41.709 40.800 0.076 0.000 1.176 158 D HN 0.491 nan 8.370 nan 0.000 0.461 159 D N 2.414 122.844 120.400 0.049 0.000 2.394 159 D HA 0.057 4.696 4.640 -0.000 0.000 0.237 159 D C -0.263 176.047 176.300 0.016 0.000 1.028 159 D CA 0.581 54.597 54.000 0.026 0.000 0.937 159 D CB 0.300 41.114 40.800 0.022 0.000 1.072 159 D HN 0.583 nan 8.370 nan 0.000 0.457 160 Q N -0.270 119.533 119.800 0.005 0.000 2.472 160 Q HA 0.262 4.602 4.340 -0.000 0.000 0.281 160 Q C -1.794 174.177 176.000 -0.048 0.000 0.997 160 Q CA -0.682 55.113 55.803 -0.015 0.000 0.828 160 Q CB 1.413 30.140 28.738 -0.018 0.000 1.443 160 Q HN 0.035 nan 8.270 nan 0.000 0.390 161 L N 3.206 124.395 121.223 -0.057 0.000 2.268 161 L HA 0.307 4.647 4.340 -0.000 0.000 0.289 161 L C -0.207 176.603 176.870 -0.099 0.000 1.064 161 L CA 0.119 54.897 54.840 -0.105 0.000 0.824 161 L CB 0.753 42.757 42.059 -0.093 0.000 1.202 161 L HN 0.711 nan 8.230 nan 0.000 0.433 162 T N 4.437 118.923 114.554 -0.113 0.000 2.776 162 T HA 0.129 4.479 4.350 -0.000 0.000 0.292 162 T C 0.648 175.295 174.700 -0.087 0.000 0.921 162 T CA -0.285 61.770 62.100 -0.074 0.000 1.038 162 T CB 0.009 68.859 68.868 -0.030 0.000 0.910 162 T HN 0.329 nan 8.240 nan 0.000 0.536 163 K N 2.706 123.057 120.400 -0.083 0.000 2.451 163 K HA 0.319 4.639 4.320 -0.000 0.000 0.280 163 K C 0.183 176.740 176.600 -0.071 0.000 1.020 163 K CA 0.035 56.268 56.287 -0.090 0.000 1.008 163 K CB 0.475 32.926 32.500 -0.082 0.000 0.917 163 K HN 0.422 nan 8.250 nan 0.000 0.478 164 S N 0.670 116.326 115.700 -0.075 0.000 2.667 164 S HA 0.604 5.074 4.470 -0.000 0.000 0.292 164 S C -0.647 173.918 174.600 -0.057 0.000 1.126 164 S CA -0.959 57.214 58.200 -0.045 0.000 0.881 164 S CB 1.803 65.008 63.200 0.009 0.000 1.132 164 S HN 0.711 nan 8.310 nan 0.000 0.492 165 A N 1.008 123.804 122.820 -0.041 0.000 2.292 165 A HA 0.547 4.867 4.320 -0.000 0.000 0.265 165 A C 0.562 178.106 177.584 -0.067 0.000 1.133 165 A CA -0.202 51.809 52.037 -0.043 0.000 0.807 165 A CB -0.161 18.826 19.000 -0.021 0.000 1.102 165 A HN 0.717 nan 8.150 nan 0.000 0.502 166 S N -0.847 114.820 115.700 -0.054 0.000 2.670 166 S HA 0.305 4.775 4.470 -0.000 0.000 0.328 166 S C -0.441 174.115 174.600 -0.072 0.000 1.179 166 S CA -0.061 58.098 58.200 -0.068 0.000 1.194 166 S CB -1.613 61.618 63.200 0.051 0.000 1.359 166 S HN 0.866 nan 8.310 nan 0.000 0.555 167 C N 4.624 123.678 119.300 -0.410 0.000 3.239 167 C HA 0.665 5.125 4.460 -0.000 0.000 0.329 167 C C 0.020 174.465 174.990 -0.907 0.000 1.252 167 C CA -0.732 58.108 59.018 -0.297 0.000 1.323 167 C CB 0.629 28.326 27.740 -0.071 0.000 1.663 167 C HN 0.889 nan 8.230 nan 0.000 0.487 168 F N 0.758 120.633 119.950 -0.126 0.000 2.444 168 F HA 0.340 4.867 4.527 -0.000 0.000 0.263 168 F C 1.182 176.746 175.800 -0.393 0.000 0.912 168 F CA 0.188 57.910 58.000 -0.463 0.000 1.122 168 F CB -1.120 37.775 39.000 -0.174 0.000 1.246 168 F HN 0.516 nan 8.300 nan 0.000 0.752 169 H N 0.606 119.732 119.070 0.093 0.000 2.654 169 H HA 0.433 4.989 4.556 -0.000 0.000 0.376 169 H C -0.392 174.804 175.328 -0.221 0.000 1.503 169 H CA 0.168 56.165 56.048 -0.084 0.000 1.464 169 H CB 0.146 29.870 29.762 -0.063 0.000 1.565 169 H HN -0.007 nan 8.280 nan 0.000 0.614 170 I N 0.981 121.368 120.570 -0.306 0.000 2.529 170 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 170 I C -1.075 174.858 176.117 -0.307 0.000 1.088 170 I CA -0.441 60.716 61.300 -0.238 0.000 1.062 170 I CB 1.067 38.940 38.000 -0.212 0.000 1.218 170 I HN 0.548 nan 8.210 nan 0.000 0.442 171 H N 5.749 124.962 119.070 0.237 0.000 2.762 171 H HA 0.371 4.927 4.556 -0.000 0.000 0.310 171 H C -2.671 172.817 175.328 0.266 0.000 1.004 171 H CA -2.082 54.078 56.048 0.186 0.000 1.267 171 H CB 1.363 31.181 29.762 0.093 0.000 1.437 171 H HN 0.256 nan 8.280 nan 0.000 0.498 172 P HA 0.077 nan 4.420 nan 0.000 0.282 172 P C 0.906 178.358 177.300 0.253 0.000 1.274 172 P CA 0.061 63.325 63.100 0.274 0.000 0.770 172 P CB 1.475 33.294 31.700 0.197 0.000 0.867 173 G N 2.570 111.539 108.800 0.281 0.000 2.510 173 G HA2 0.366 4.326 3.960 -0.000 0.000 0.212 173 G HA3 0.366 4.326 3.960 -0.000 0.000 0.212 173 G C 0.277 175.267 174.900 0.151 0.000 1.151 173 G CA 0.587 45.831 45.100 0.240 0.000 0.817 173 G HN 0.714 nan 8.290 nan 0.000 0.534 174 A N -1.719 121.181 122.820 0.134 0.000 2.588 174 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 174 A C 1.186 178.821 177.584 0.085 0.000 1.136 174 A CA 0.458 52.548 52.037 0.089 0.000 0.681 174 A CB 0.188 19.227 19.000 0.066 0.000 1.282 174 A HN 0.922 nan 8.150 nan 0.000 0.421 175 A N -0.674 122.183 122.820 0.063 0.000 1.997 175 A HA 0.209 4.529 4.320 -0.000 0.000 0.221 175 A C 1.524 179.142 177.584 0.058 0.000 1.172 175 A CA 2.971 55.042 52.037 0.058 0.000 0.645 175 A CB -0.447 18.577 19.000 0.040 0.000 0.813 175 A HN 2.227 nan 8.150 nan 0.000 0.454 176 A N -2.310 120.539 122.820 0.048 0.000 2.624 176 A HA 0.529 4.848 4.320 -0.000 0.000 0.287 176 A C 0.277 177.869 177.584 0.014 0.000 1.087 176 A CA 0.395 52.453 52.037 0.034 0.000 0.964 176 A CB 0.490 19.497 19.000 0.011 0.000 1.231 176 A HN 0.177 nan 8.150 nan 0.000 0.551 177 T N 1.230 115.804 114.554 0.034 0.000 2.993 177 T HA 0.566 4.916 4.350 -0.000 0.000 0.312 177 T C -1.170 173.561 174.700 0.051 0.000 1.115 177 T CA -0.442 61.634 62.100 -0.039 0.000 1.027 177 T CB 1.210 70.049 68.868 -0.049 0.000 1.116 177 T HN 0.565 nan 8.240 nan 0.000 0.464 178 H N 0.795 119.824 119.070 -0.067 0.000 3.012 178 H HA 0.433 4.988 4.556 -0.000 0.000 0.367 178 H C -1.983 173.301 175.328 -0.073 0.000 1.211 178 H CA -0.941 55.122 56.048 0.025 0.000 1.139 178 H CB 1.044 30.836 29.762 0.051 0.000 1.838 178 H HN 0.495 nan 8.280 nan 0.000 0.550 179 Y N 2.358 122.846 120.300 0.313 0.000 2.595 179 Y HA 0.170 4.720 4.550 -0.000 0.000 0.336 179 Y C 0.378 176.498 175.900 0.366 0.000 0.996 179 Y CA -0.853 57.416 58.100 0.282 0.000 1.260 179 Y CB 0.839 39.452 38.460 0.256 0.000 1.108 179 Y HN 0.458 nan 8.280 nan 0.000 0.509 180 L N 4.161 125.647 121.223 0.437 0.000 2.423 180 L HA 0.488 4.828 4.340 -0.000 0.000 0.249 180 L C 0.676 177.722 176.870 0.294 0.000 1.276 180 L CA 0.213 55.245 54.840 0.321 0.000 1.199 180 L CB -0.843 41.396 42.059 0.301 0.000 1.407 180 L HN 0.599 nan 8.230 nan 0.000 0.410 181 G N 0.729 109.784 108.800 0.424 0.000 2.510 181 G HA2 0.335 4.295 3.960 -0.000 0.000 0.280 181 G HA3 0.335 4.295 3.960 -0.000 0.000 0.280 181 G C -0.296 174.842 174.900 0.396 0.000 1.386 181 G CA -0.199 45.157 45.100 0.427 0.000 1.047 181 G HN 0.549 nan 8.290 nan 0.000 0.527 182 S N -2.564 113.299 115.700 0.272 0.000 3.697 182 S HA -0.147 4.322 4.470 -0.000 0.000 0.569 182 S C -0.129 174.606 174.600 0.227 0.000 0.803 182 S CA 0.486 58.749 58.200 0.107 0.000 1.299 182 S CB -1.435 61.560 63.200 -0.343 0.000 1.561 182 S HN 0.990 nan 8.310 nan 0.000 0.611 183 C N 6.365 125.743 119.300 0.131 0.000 3.323 183 C HA 0.609 5.069 4.460 -0.000 0.000 0.324 183 C C -1.488 173.553 174.990 0.085 0.000 1.428 183 C CA -0.966 58.159 59.018 0.179 0.000 1.368 183 C CB 1.344 29.155 27.740 0.118 0.000 1.731 183 C HN 0.615 nan 8.230 nan 0.000 0.455 184 P HA 0.065 nan 4.420 nan 0.000 0.221 184 P C 0.507 177.821 177.300 0.024 0.000 1.155 184 P CA 0.982 64.107 63.100 0.041 0.000 0.812 184 P CB 0.042 31.777 31.700 0.058 0.000 0.801 185 A N -0.405 122.439 122.820 0.040 0.000 2.648 185 A HA 0.254 4.574 4.320 -0.000 0.000 0.269 185 A C 0.259 177.860 177.584 0.028 0.000 1.392 185 A CA -0.195 51.859 52.037 0.028 0.000 1.019 185 A CB -1.310 17.707 19.000 0.028 0.000 1.009 185 A HN 0.017 nan 8.150 nan 0.000 0.565 186 S N -0.166 115.543 115.700 0.015 0.000 4.604 186 S HA -0.135 4.335 4.470 -0.000 0.000 0.319 186 S C 0.186 174.813 174.600 0.046 0.000 0.589 186 S CA 1.052 59.255 58.200 0.005 0.000 1.239 186 S CB -1.077 62.102 63.200 -0.035 0.000 2.279 186 S HN 1.411 nan 8.310 nan 0.000 0.322 187 L N -0.594 120.681 121.223 0.087 0.000 2.785 187 L HA -0.161 4.179 4.340 -0.000 0.000 0.590 187 L C 0.184 177.156 176.870 0.169 0.000 1.000 187 L CA 0.535 55.472 54.840 0.162 0.000 1.306 187 L CB -0.655 41.493 42.059 0.149 0.000 1.738 187 L HN 0.996 nan 8.230 nan 0.000 0.846 188 A N 4.330 127.258 122.820 0.178 0.000 2.330 188 A HA 0.904 5.224 4.320 -0.000 0.000 0.327 188 A C 0.120 177.690 177.584 -0.023 0.000 1.155 188 A CA 0.172 52.257 52.037 0.080 0.000 0.803 188 A CB 1.592 20.613 19.000 0.036 0.000 1.208 188 A HN 1.266 nan 8.150 nan 0.000 0.477 189 A N 1.967 124.672 122.820 -0.192 0.000 2.252 189 A HA 0.636 4.956 4.320 -0.000 0.000 0.309 189 A C 0.078 177.393 177.584 -0.448 0.000 1.285 189 A CA -0.302 51.386 52.037 -0.581 0.000 0.900 189 A CB 0.123 18.796 19.000 -0.544 0.000 1.157 189 A HN 0.838 nan 8.150 nan 0.000 0.536 190 S N 2.026 117.364 115.700 -0.602 0.000 2.456 190 S HA 0.397 4.867 4.470 -0.000 0.000 0.316 190 S C -0.972 173.330 174.600 -0.498 0.000 1.089 190 S CA -0.513 57.341 58.200 -0.575 0.000 1.101 190 S CB 1.220 63.966 63.200 -0.758 0.000 0.995 190 S HN 0.701 nan 8.310 nan 0.000 0.468 191 D N 3.414 123.640 120.400 -0.289 0.000 2.460 191 D HA 0.189 4.828 4.640 -0.000 0.000 0.232 191 D C 0.858 177.086 176.300 -0.120 0.000 1.079 191 D CA -0.678 53.215 54.000 -0.178 0.000 0.864 191 D CB 0.688 41.408 40.800 -0.133 0.000 1.048 191 D HN 0.394 nan 8.370 nan 0.000 0.523 192 L N 1.421 122.595 121.223 -0.081 0.000 2.591 192 L HA 0.477 4.817 4.340 -0.000 0.000 0.228 192 L C 0.580 177.436 176.870 -0.023 0.000 1.133 192 L CA -0.120 54.697 54.840 -0.037 0.000 0.880 192 L CB -1.676 40.384 42.059 0.002 0.000 1.033 192 L HN 0.180 nan 8.230 nan 0.000 0.450 193 A N 0.568 123.372 122.820 -0.026 0.000 2.475 193 A HA 0.480 4.800 4.320 -0.000 0.000 0.239 193 A C 1.452 179.026 177.584 -0.016 0.000 1.087 193 A CA 1.098 53.125 52.037 -0.016 0.000 0.779 193 A CB -0.130 18.860 19.000 -0.016 0.000 1.036 193 A HN 1.271 nan 8.150 nan 0.000 0.506 194 A N -0.087 122.727 122.820 -0.010 0.000 5.391 194 A HA -0.016 4.304 4.320 -0.000 0.000 0.315 194 A C 2.012 179.590 177.584 -0.011 0.000 1.874 194 A CA 2.910 54.941 52.037 -0.010 0.000 0.714 194 A CB -1.822 17.171 19.000 -0.012 0.000 1.335 194 A HN 2.591 nan 8.150 nan 0.000 0.382 195 A N -0.459 122.353 122.820 -0.013 0.000 1.843 195 A HA 0.403 4.723 4.320 -0.000 0.000 0.213 195 A C 0.107 177.680 177.584 -0.018 0.000 1.202 195 A CA 2.247 54.275 52.037 -0.014 0.000 0.607 195 A CB -1.616 17.376 19.000 -0.014 0.000 0.847 195 A HN 0.940 nan 8.150 nan 0.000 0.445 196 P HA 0.622 nan 4.420 nan 0.000 0.348 196 P C -0.927 176.351 177.300 -0.037 0.000 1.286 196 P CA -0.126 62.957 63.100 -0.029 0.000 0.781 196 P CB 0.765 32.447 31.700 -0.030 0.000 1.688 197 A N -1.294 121.499 122.820 -0.045 0.000 2.353 197 A HA 0.629 4.949 4.320 -0.000 0.000 0.299 197 A C 0.539 178.083 177.584 -0.067 0.000 1.089 197 A CA -0.044 51.957 52.037 -0.060 0.000 0.736 197 A CB 1.113 20.078 19.000 -0.057 0.000 1.195 197 A HN 0.480 nan 8.150 nan 0.000 0.447 198 A N 2.705 125.474 122.820 -0.084 0.000 1.824 198 A HA 0.524 4.844 4.320 -0.000 0.000 0.215 198 A C 1.417 178.951 177.584 -0.083 0.000 1.244 198 A CA 1.535 53.523 52.037 -0.082 0.000 0.604 198 A CB -0.976 17.966 19.000 -0.097 0.000 0.900 198 A HN 2.863 nan 8.150 nan 0.000 0.455 199 A N -1.771 120.982 122.820 -0.112 0.000 2.009 199 A HA 0.309 4.629 4.320 -0.000 0.000 0.247 199 A C 0.503 178.041 177.584 -0.077 0.000 1.355 199 A CA 0.577 52.552 52.037 -0.104 0.000 0.696 199 A CB -1.659 17.294 19.000 -0.079 0.000 1.175 199 A HN 2.084 nan 8.150 nan 0.000 0.279 200 G N 0.929 109.677 108.800 -0.087 0.000 2.415 200 G HA2 0.695 4.654 3.960 -0.000 0.000 0.327 200 G HA3 0.695 4.654 3.960 -0.000 0.000 0.327 200 G C -0.217 174.668 174.900 -0.025 0.000 1.182 200 G CA -0.683 44.386 45.100 -0.050 0.000 0.924 200 G HN 1.098 nan 8.290 nan 0.000 0.470 201 I N 1.938 122.508 120.570 0.001 0.000 2.412 201 I HA 0.299 4.469 4.170 -0.000 0.000 0.296 201 I C 0.401 176.542 176.117 0.041 0.000 0.987 201 I CA -1.007 60.309 61.300 0.026 0.000 1.180 201 I CB 1.777 39.790 38.000 0.021 0.000 1.340 201 I HN 0.077 nan 8.210 nan 0.000 0.455 202 V N 3.839 123.792 119.914 0.066 0.000 3.319 202 V HA 0.214 4.333 4.120 -0.000 0.000 0.303 202 V C 0.995 177.112 176.094 0.037 0.000 1.094 202 V CA -0.076 62.264 62.300 0.066 0.000 1.106 202 V CB 1.510 33.390 31.823 0.095 0.000 1.099 202 V HN 0.960 nan 8.190 nan 0.000 0.476 203 G N 2.105 110.921 108.800 0.026 0.000 2.394 203 G HA2 0.454 4.414 3.960 -0.000 0.000 0.298 203 G HA3 0.454 4.414 3.960 -0.000 0.000 0.298 203 G C 0.319 175.222 174.900 0.005 0.000 1.087 203 G CA 0.171 45.278 45.100 0.012 0.000 1.035 203 G HN 1.261 nan 8.290 nan 0.000 0.420 204 A N 3.277 126.098 122.820 0.001 0.000 2.500 204 A HA 0.234 4.554 4.320 -0.000 0.000 0.281 204 A C 0.999 178.569 177.584 -0.024 0.000 1.092 204 A CA 0.361 52.392 52.037 -0.011 0.000 0.909 204 A CB -0.412 18.581 19.000 -0.012 0.000 0.958 204 A HN 0.882 nan 8.150 nan 0.000 0.535 205 Q N 2.216 121.995 119.800 -0.035 0.000 2.396 205 Q HA 0.507 4.847 4.340 -0.000 0.000 0.221 205 Q C 0.605 176.564 176.000 -0.068 0.000 1.025 205 Q CA -0.076 55.698 55.803 -0.048 0.000 0.946 205 Q CB -0.083 28.622 28.738 -0.056 0.000 1.224 205 Q HN 1.974 nan 8.270 nan 0.000 0.539 206 C N -1.754 117.504 119.300 -0.071 0.000 0.168 206 C HA -0.049 4.411 4.460 -0.000 0.000 0.017 206 C C 0.305 175.255 174.990 -0.067 0.000 0.171 206 C CA -0.203 58.765 59.018 -0.084 0.000 0.499 206 C CB -2.366 25.293 27.740 -0.135 0.000 3.212 206 C HN 1.371 nan 8.230 nan 0.000 1.118 207 T N 0.895 115.414 114.554 -0.058 0.000 2.944 207 T HA 0.689 5.039 4.350 -0.000 0.000 0.284 207 T C 1.422 176.094 174.700 -0.047 0.000 1.010 207 T CA 0.203 62.277 62.100 -0.044 0.000 1.025 207 T CB 1.513 70.361 68.868 -0.033 0.000 1.079 207 T HN 2.435 nan 8.240 nan 0.000 0.516 208 G N 0.044 108.824 108.800 -0.034 0.000 2.485 208 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.221 208 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.221 208 G C 1.469 176.350 174.900 -0.032 0.000 1.115 208 G CA 0.677 45.759 45.100 -0.031 0.000 0.751 208 G HN 1.116 nan 8.290 nan 0.000 0.567 209 A N -0.657 122.145 122.820 -0.030 0.000 2.169 209 A HA 0.280 4.600 4.320 -0.000 0.000 0.212 209 A C 1.319 178.883 177.584 -0.034 0.000 1.153 209 A CA 0.149 52.171 52.037 -0.026 0.000 0.756 209 A CB 0.093 19.082 19.000 -0.018 0.000 0.813 209 A HN 0.456 nan 8.150 nan 0.000 0.471 210 Q N 1.011 120.782 119.800 -0.050 0.000 2.322 210 Q HA 0.262 4.601 4.340 -0.000 0.000 0.256 210 Q C -1.275 174.674 176.000 -0.084 0.000 0.960 210 Q CA -0.259 55.507 55.803 -0.061 0.000 0.934 210 Q CB 0.619 29.316 28.738 -0.069 0.000 1.200 210 Q HN 0.532 nan 8.270 nan 0.000 0.435 211 N N 1.955 120.615 118.700 -0.067 0.000 2.414 211 N HA 0.195 4.935 4.740 -0.000 0.000 0.256 211 N C -1.083 174.374 175.510 -0.088 0.000 1.029 211 N CA -0.442 52.564 53.050 -0.073 0.000 0.948 211 N CB 0.833 39.297 38.487 -0.039 0.000 1.102 211 N HN 0.471 nan 8.380 nan 0.000 0.496 212 C N 2.479 121.679 119.300 -0.167 0.000 2.482 212 C HA 0.194 4.654 4.460 -0.000 0.000 0.378 212 C C 1.259 176.292 174.990 0.072 0.000 1.284 212 C CA -0.903 57.975 59.018 -0.233 0.000 1.826 212 C CB -1.043 26.173 27.740 -0.873 0.000 2.473 212 C HN 0.754 nan 8.230 nan 0.000 0.562 213 S N 3.235 119.088 115.700 0.255 0.000 2.563 213 S HA 0.008 4.478 4.470 -0.000 0.000 0.284 213 S C 0.968 175.746 174.600 0.296 0.000 1.331 213 S CA -0.216 58.113 58.200 0.215 0.000 1.047 213 S CB 0.647 63.913 63.200 0.110 0.000 0.859 213 S HN 0.750 nan 8.310 nan 0.000 0.514 214 S N 1.669 117.444 115.700 0.125 0.000 2.547 214 S HA 0.005 4.475 4.470 -0.000 0.000 0.235 214 S C 0.342 174.974 174.600 0.054 0.000 0.980 214 S CA 0.552 58.831 58.200 0.130 0.000 0.941 214 S CB -0.329 62.900 63.200 0.048 0.000 0.763 214 S HN 0.754 nan 8.310 nan 0.000 0.532 215 Q N 1.007 120.769 119.800 -0.063 0.000 2.907 215 Q HA 0.524 4.864 4.340 -0.000 0.000 0.262 215 Q C -0.633 175.219 176.000 -0.247 0.000 0.997 215 Q CA -0.230 55.488 55.803 -0.142 0.000 0.797 215 Q CB 1.006 29.638 28.738 -0.177 0.000 1.228 215 Q HN 0.263 nan 8.270 nan 0.000 0.466 216 A N 1.262 123.756 122.820 -0.544 0.000 2.332 216 A HA 0.748 5.067 4.320 -0.000 0.000 0.258 216 A C -0.080 177.255 177.584 -0.415 0.000 1.087 216 A CA -0.106 51.439 52.037 -0.819 0.000 0.802 216 A CB 0.601 18.506 19.000 -1.825 0.000 1.042 216 A HN 0.622 nan 8.150 nan 0.000 0.489 217 A N 0.557 123.169 122.820 -0.346 0.000 2.305 217 A HA 0.656 4.976 4.320 -0.000 0.000 0.322 217 A C -0.320 177.093 177.584 -0.286 0.000 1.187 217 A CA -0.472 51.444 52.037 -0.202 0.000 0.825 217 A CB 0.932 19.868 19.000 -0.107 0.000 1.164 217 A HN 1.092 nan 8.150 nan 0.000 0.498 218 Q N 1.374 121.013 119.800 -0.269 0.000 2.309 218 Q HA 0.649 4.988 4.340 -0.000 0.000 0.273 218 Q C -1.265 174.649 176.000 -0.142 0.000 1.040 218 Q CA -0.169 55.445 55.803 -0.314 0.000 0.834 218 Q CB 2.002 30.383 28.738 -0.595 0.000 1.345 218 Q HN 1.217 nan 8.270 nan 0.000 0.414 219 A N 3.927 126.685 122.820 -0.104 0.000 2.322 219 A HA 0.300 4.620 4.320 -0.000 0.000 0.327 219 A C 0.325 177.892 177.584 -0.029 0.000 1.394 219 A CA -0.426 51.577 52.037 -0.057 0.000 0.921 219 A CB -0.100 18.878 19.000 -0.037 0.000 1.153 219 A HN 1.058 nan 8.150 nan 0.000 0.523 220 N N 1.799 120.486 118.700 -0.023 0.000 2.069 220 N HA -0.240 4.499 4.740 -0.000 0.000 0.191 220 N C 0.976 176.545 175.510 0.099 0.000 1.031 220 N CA 1.701 54.782 53.050 0.052 0.000 0.852 220 N CB -0.210 38.333 38.487 0.094 0.000 1.018 220 N HN 0.748 nan 8.380 nan 0.000 0.423 221 Y N 0.667 120.875 120.300 -0.153 0.000 2.062 221 Y HA -0.135 4.415 4.550 -0.000 0.000 0.276 221 Y C -1.207 174.664 175.900 -0.049 0.000 1.189 221 Y CA 1.105 59.150 58.100 -0.091 0.000 1.130 221 Y CB -1.304 37.099 38.460 -0.095 0.000 0.959 221 Y HN 0.343 nan 8.280 nan 0.000 0.499 222 P HA 0.275 nan 4.420 nan 0.000 0.209 222 P C -0.075 177.222 177.300 -0.005 0.000 1.734 222 P CA -0.409 62.704 63.100 0.022 0.000 1.378 222 P CB 1.155 32.872 31.700 0.028 0.000 1.382 223 G N 3.416 112.209 108.800 -0.013 0.000 2.617 223 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.245 223 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.245 223 G C 0.174 175.025 174.900 -0.083 0.000 0.699 223 G CA 0.237 45.313 45.100 -0.040 0.000 1.883 223 G HN 0.453 nan 8.290 nan 0.000 0.565 224 M N 1.172 120.722 119.600 -0.083 0.000 2.061 224 M HA 0.531 5.011 4.480 -0.000 0.000 0.346 224 M C -0.611 175.597 176.300 -0.154 0.000 1.112 224 M CA -0.848 54.391 55.300 -0.101 0.000 1.021 224 M CB 1.100 33.660 32.600 -0.068 0.000 1.530 224 M HN 0.083 nan 8.290 nan 0.000 0.437 225 L N 6.767 127.877 121.223 -0.190 0.000 2.296 225 L HA 0.811 5.151 4.340 -0.000 0.000 0.286 225 L C -1.276 175.503 176.870 -0.153 0.000 1.023 225 L CA -0.883 53.798 54.840 -0.264 0.000 0.812 225 L CB 1.387 43.227 42.059 -0.365 0.000 1.223 225 L HN 0.667 nan 8.230 nan 0.000 0.421 226 V N 2.666 122.486 119.914 -0.156 0.000 2.483 226 V HA 0.586 4.706 4.120 -0.000 0.000 0.297 226 V C -1.619 174.443 176.094 -0.053 0.000 1.027 226 V CA -0.384 61.876 62.300 -0.067 0.000 0.855 226 V CB 1.729 33.513 31.823 -0.065 0.000 0.995 226 V HN 0.829 nan 8.190 nan 0.000 0.424 227 W N 5.879 127.112 121.300 -0.112 0.000 2.521 227 W HA 0.815 5.475 4.660 -0.000 0.000 0.310 227 W C 0.120 176.592 176.519 -0.079 0.000 1.000 227 W CA -0.672 56.608 57.345 -0.108 0.000 1.353 227 W CB 1.626 31.010 29.460 -0.126 0.000 1.276 227 W HN 1.068 nan 8.180 nan 0.000 0.417 228 A N 3.528 126.495 122.820 0.245 0.000 2.366 228 A HA 0.534 4.853 4.320 -0.000 0.000 0.249 228 A C -0.019 177.663 177.584 0.164 0.000 1.084 228 A CA 0.019 52.146 52.037 0.150 0.000 0.794 228 A CB 0.619 19.667 19.000 0.079 0.000 1.034 228 A HN 0.875 nan 8.150 nan 0.000 0.491 229 V N -1.924 118.030 119.914 0.067 0.000 3.345 229 V HA 0.744 4.863 4.120 -0.000 0.000 0.308 229 V C 1.214 177.321 176.094 0.021 0.000 1.168 229 V CA -0.026 62.288 62.300 0.024 0.000 1.024 229 V CB 0.931 32.744 31.823 -0.015 0.000 1.211 229 V HN 1.576 nan 8.190 nan 0.000 0.461 230 A N 0.170 122.992 122.820 0.003 0.000 2.272 230 A HA 0.146 4.465 4.320 -0.000 0.000 0.213 230 A C 1.568 179.155 177.584 0.004 0.000 1.183 230 A CA 1.821 53.856 52.037 -0.003 0.000 0.719 230 A CB -0.950 18.045 19.000 -0.008 0.000 0.771 230 A HN 1.071 nan 8.150 nan 0.000 0.484 231 S N -2.703 113.005 115.700 0.014 0.000 4.640 231 S HA 0.361 4.830 4.470 -0.000 0.000 0.157 231 S C 0.306 174.921 174.600 0.025 0.000 0.963 231 S CA 0.230 58.445 58.200 0.024 0.000 1.235 231 S CB 0.412 63.625 63.200 0.022 0.000 1.848 231 S HN 0.364 nan 8.310 nan 0.000 0.751 232 S N 1.283 116.994 115.700 0.017 0.000 2.661 232 S HA 0.578 5.047 4.470 -0.000 0.000 0.285 232 S C -1.021 173.590 174.600 0.018 0.000 1.138 232 S CA -0.769 57.441 58.200 0.018 0.000 0.855 232 S CB 1.007 64.216 63.200 0.015 0.000 1.136 232 S HN 0.373 nan 8.310 nan 0.000 0.484 233 I N 2.288 122.871 120.570 0.022 0.000 2.845 233 I HA 0.034 4.204 4.170 -0.000 0.000 0.290 233 I C -0.420 175.709 176.117 0.020 0.000 1.202 233 I CA 0.437 61.754 61.300 0.028 0.000 1.406 233 I CB -1.490 36.522 38.000 0.019 0.000 1.383 233 I HN 0.392 nan 8.210 nan 0.000 0.549 234 L N 7.285 128.531 121.223 0.039 0.000 2.265 234 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 234 L C 0.324 177.217 176.870 0.038 0.000 1.033 234 L CA -0.212 54.641 54.840 0.022 0.000 0.814 234 L CB 1.076 43.132 42.059 -0.005 0.000 1.203 234 L HN 0.649 nan 8.230 nan 0.000 0.423 235 Q N 1.731 121.534 119.800 0.005 0.000 2.274 235 Q HA 0.724 5.064 4.340 -0.000 0.000 0.260 235 Q C -0.014 175.968 176.000 -0.030 0.000 0.974 235 Q CA -0.603 55.192 55.803 -0.013 0.000 0.876 235 Q CB 2.878 31.602 28.738 -0.023 0.000 1.297 235 Q HN 0.790 nan 8.270 nan 0.000 0.446 236 G N 1.446 110.212 108.800 -0.056 0.000 2.701 236 G HA2 0.346 4.306 3.960 -0.000 0.000 0.300 236 G HA3 0.346 4.306 3.960 -0.000 0.000 0.300 236 G C -1.449 173.382 174.900 -0.115 0.000 1.410 236 G CA -0.429 44.620 45.100 -0.084 0.000 1.014 236 G HN 0.445 nan 8.290 nan 0.000 0.509 237 D N 1.905 122.240 120.400 -0.108 0.000 2.392 237 D HA 0.350 4.990 4.640 -0.000 0.000 0.228 237 D C 0.374 176.592 176.300 -0.138 0.000 1.074 237 D CA 0.054 53.990 54.000 -0.105 0.000 0.838 237 D CB 1.895 42.655 40.800 -0.066 0.000 1.067 237 D HN 0.512 nan 8.370 nan 0.000 0.511 238 I N 0.444 120.907 120.570 -0.179 0.000 2.441 238 I HA 0.723 4.893 4.170 -0.000 0.000 0.295 238 I C -2.822 173.260 176.117 -0.059 0.000 0.994 238 I CA -1.907 59.256 61.300 -0.228 0.000 1.144 238 I CB 2.474 40.129 38.000 -0.574 0.000 1.314 238 I HN 0.027 nan 8.210 nan 0.000 0.445 239 P HA 0.410 nan 4.420 nan 0.000 0.297 239 P C 0.096 177.493 177.300 0.161 0.000 1.272 239 P CA -0.619 62.527 63.100 0.077 0.000 1.052 239 P CB 2.218 33.945 31.700 0.045 0.000 1.498 240 A N -0.092 122.800 122.820 0.119 0.000 2.084 240 A HA 0.116 4.436 4.320 -0.000 0.000 0.221 240 A C 1.269 178.915 177.584 0.103 0.000 1.161 240 A CA 1.709 53.811 52.037 0.109 0.000 0.653 240 A CB -1.361 17.673 19.000 0.057 0.000 0.802 240 A HN 0.642 nan 8.150 nan 0.000 0.457 241 A N 0.069 122.950 122.820 0.102 0.000 2.341 241 A HA 0.551 4.871 4.320 -0.000 0.000 0.326 241 A C 0.959 178.622 177.584 0.132 0.000 1.402 241 A CA 0.133 52.223 52.037 0.087 0.000 0.957 241 A CB -0.956 18.074 19.000 0.050 0.000 1.151 241 A HN 1.944 nan 8.150 nan 0.000 0.533 242 G N 1.407 110.323 108.800 0.192 0.000 3.519 242 G HA2 0.276 4.236 3.960 -0.000 0.000 0.544 242 G HA3 0.276 4.236 3.960 -0.000 0.000 0.544 242 G C 0.439 175.431 174.900 0.154 0.000 1.651 242 G CA -0.029 45.212 45.100 0.234 0.000 1.260 242 G HN 2.135 nan 8.290 nan 0.000 0.584 243 A N 1.078 123.937 122.820 0.065 0.000 2.313 243 A HA 0.933 5.253 4.320 -0.000 0.000 0.261 243 A C 0.957 178.499 177.584 -0.069 0.000 1.090 243 A CA 0.841 52.770 52.037 -0.180 0.000 0.807 243 A CB 0.824 19.654 19.000 -0.284 0.000 1.055 243 A HN 2.473 nan 8.150 nan 0.000 0.492 244 T N -0.436 114.066 114.554 -0.086 0.000 3.031 244 T HA 0.546 4.896 4.350 -0.000 0.000 0.305 244 T C -0.477 174.193 174.700 -0.050 0.000 0.985 244 T CA -0.599 61.473 62.100 -0.047 0.000 1.008 244 T CB 0.345 69.195 68.868 -0.030 0.000 1.005 244 T HN 0.405 nan 8.240 nan 0.000 0.444 245 M N 3.311 122.888 119.600 -0.037 0.000 2.245 245 M HA 0.400 4.880 4.480 -0.000 0.000 0.344 245 M C 0.410 176.693 176.300 -0.029 0.000 1.170 245 M CA 0.475 55.755 55.300 -0.034 0.000 1.135 245 M CB 0.365 32.950 32.600 -0.026 0.000 1.574 245 M HN 0.572 nan 8.290 nan 0.000 0.452 246 K N 1.255 121.637 120.400 -0.029 0.000 2.185 246 K HA 0.794 5.114 4.320 -0.000 0.000 0.240 246 K C -0.655 175.933 176.600 -0.020 0.000 0.983 246 K CA -1.013 55.259 56.287 -0.024 0.000 0.873 246 K CB 1.504 33.988 32.500 -0.026 0.000 1.118 246 K HN 0.740 nan 8.250 nan 0.000 0.441 247 A N 1.151 123.960 122.820 -0.017 0.000 2.401 247 A HA 0.472 4.792 4.320 -0.000 0.000 0.259 247 A C -0.035 177.541 177.584 -0.014 0.000 1.103 247 A CA -0.313 51.715 52.037 -0.015 0.000 0.789 247 A CB 0.206 19.198 19.000 -0.013 0.000 1.035 247 A HN 0.755 nan 8.150 nan 0.000 0.491 248 A N 2.158 124.970 122.820 -0.014 0.000 2.483 248 A HA 0.517 4.837 4.320 -0.000 0.000 0.238 248 A C 0.291 177.869 177.584 -0.010 0.000 1.070 248 A CA 0.336 52.366 52.037 -0.012 0.000 0.770 248 A CB -0.300 18.692 19.000 -0.013 0.000 1.008 248 A HN 1.529 nan 8.150 nan 0.000 0.497 249 I N -1.261 119.304 120.570 -0.008 0.000 2.686 249 I HA 0.495 4.665 4.170 -0.000 0.000 0.295 249 I C -1.425 174.689 176.117 -0.005 0.000 1.114 249 I CA -0.842 60.453 61.300 -0.008 0.000 1.038 249 I CB 2.446 40.440 38.000 -0.010 0.000 1.238 249 I HN 0.414 nan 8.210 nan 0.000 0.420 250 D N 4.219 124.616 120.400 -0.006 0.000 2.274 250 D HA 0.232 4.872 4.640 -0.000 0.000 0.239 250 D C 0.933 177.229 176.300 -0.006 0.000 1.104 250 D CA -0.137 53.861 54.000 -0.003 0.000 0.840 250 D CB 2.611 43.411 40.800 -0.001 0.000 1.100 250 D HN 0.939 nan 8.370 nan 0.000 0.477 251 G N 3.282 112.081 108.800 -0.002 0.000 2.422 251 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 251 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 251 G C 0.877 175.765 174.900 -0.020 0.000 1.146 251 G CA 0.351 45.446 45.100 -0.008 0.000 0.769 251 G HN 0.388 nan 8.290 nan 0.000 0.547 252 N N 1.153 119.848 118.700 -0.008 0.000 2.434 252 N HA 0.143 4.883 4.740 -0.000 0.000 0.272 252 N C -0.441 175.052 175.510 -0.028 0.000 1.040 252 N CA -0.242 52.795 53.050 -0.022 0.000 0.956 252 N CB 1.468 39.972 38.487 0.029 0.000 1.108 252 N HN 0.209 nan 8.380 nan 0.000 0.481 253 E N 2.468 122.630 120.200 -0.063 0.000 1.795 253 E HA -0.036 4.314 4.350 -0.000 0.000 0.261 253 E C 0.675 177.258 176.600 -0.029 0.000 1.238 253 E CA 0.172 56.541 56.400 -0.051 0.000 1.001 253 E CB -0.048 29.607 29.700 -0.074 0.000 1.065 253 E HN 0.614 nan 8.360 nan 0.000 0.418 254 S N 3.331 119.027 115.700 -0.006 0.000 2.930 254 S HA -0.365 4.105 4.470 -0.000 0.000 0.391 254 S C 1.626 176.239 174.600 0.022 0.000 1.497 254 S CA 2.589 60.794 58.200 0.009 0.000 1.219 254 S CB -1.242 61.960 63.200 0.004 0.000 1.284 254 S HN 0.775 nan 8.310 nan 0.000 0.464 255 G N 0.954 109.762 108.800 0.012 0.000 2.440 255 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 255 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 255 G C 1.323 176.264 174.900 0.069 0.000 1.154 255 G CA 1.095 46.213 45.100 0.029 0.000 0.767 255 G HN 0.725 nan 8.290 nan 0.000 0.552 256 R N 0.730 121.258 120.500 0.047 0.000 2.083 256 R HA -0.068 4.272 4.340 -0.000 0.000 0.237 256 R C 2.622 179.084 176.300 0.271 0.000 1.137 256 R CA 1.661 57.841 56.100 0.134 0.000 0.951 256 R CB -0.328 29.865 30.300 -0.178 0.000 0.851 256 R HN 0.349 nan 8.270 nan 0.000 0.434 257 K N 0.515 121.004 120.400 0.149 0.000 2.211 257 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 257 K C 2.123 178.789 176.600 0.110 0.000 1.047 257 K CA 1.366 57.734 56.287 0.135 0.000 0.935 257 K CB -0.153 32.394 32.500 0.079 0.000 0.728 257 K HN 0.177 nan 8.250 nan 0.000 0.452 258 A N 1.703 124.580 122.820 0.095 0.000 1.929 258 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 258 A C 1.602 179.230 177.584 0.073 0.000 1.176 258 A CA 1.465 53.543 52.037 0.068 0.000 0.628 258 A CB -0.233 18.801 19.000 0.057 0.000 0.816 258 A HN 0.191 nan 8.150 nan 0.000 0.444 259 D N -0.548 119.924 120.400 0.120 0.000 2.344 259 D HA 0.061 4.701 4.640 -0.000 0.000 0.242 259 D C 0.044 176.368 176.300 0.040 0.000 1.159 259 D CA 0.180 54.248 54.000 0.114 0.000 0.859 259 D CB -1.058 39.863 40.800 0.202 0.000 0.925 259 D HN 0.535 nan 8.370 nan 0.000 0.510 260 N N -1.536 117.186 118.700 0.036 0.000 2.878 260 N HA -0.242 4.498 4.740 -0.000 0.000 0.247 260 N C -0.640 174.833 175.510 -0.062 0.000 1.021 260 N CA 0.066 53.098 53.050 -0.030 0.000 0.873 260 N CB -1.612 36.821 38.487 -0.090 0.000 1.128 260 N HN 0.151 nan 8.380 nan 0.000 0.571 261 F N 1.986 121.960 119.950 0.041 0.000 2.538 261 F HA 0.191 4.718 4.527 -0.000 0.000 0.371 261 F C 1.455 177.305 175.800 0.084 0.000 1.087 261 F CA 0.431 58.467 58.000 0.059 0.000 1.250 261 F CB 0.496 39.519 39.000 0.038 0.000 1.110 261 F HN 0.042 nan 8.300 nan 0.000 0.570 262 R N 0.422 121.104 120.500 0.304 0.000 2.712 262 R HA 0.466 4.806 4.340 -0.000 0.000 0.272 262 R C -1.342 175.056 176.300 0.164 0.000 1.032 262 R CA -1.075 55.150 56.100 0.208 0.000 0.874 262 R CB 0.695 31.065 30.300 0.117 0.000 1.256 262 R HN 0.417 nan 8.270 nan 0.000 0.468 263 S N 0.649 116.348 115.700 -0.001 0.000 2.558 263 S HA 0.255 4.725 4.470 -0.000 0.000 0.288 263 S C 0.772 175.169 174.600 -0.338 0.000 1.318 263 S CA 0.157 58.312 58.200 -0.076 0.000 1.056 263 S CB 0.977 64.145 63.200 -0.052 0.000 0.853 263 S HN 0.689 nan 8.310 nan 0.000 0.505 264 A N 2.869 125.601 122.820 -0.146 0.000 2.662 264 A HA 0.678 4.998 4.320 -0.000 0.000 0.234 264 A C 0.761 178.298 177.584 -0.079 0.000 1.851 264 A CA 0.075 52.052 52.037 -0.100 0.000 0.877 264 A CB -0.609 18.465 19.000 0.124 0.000 1.697 264 A HN 0.979 nan 8.150 nan 0.000 0.700 265 G N -3.048 105.796 108.800 0.073 0.000 2.566 265 G HA2 0.616 4.576 3.960 -0.000 0.000 0.311 265 G HA3 0.616 4.576 3.960 -0.000 0.000 0.311 265 G C -0.663 174.387 174.900 0.251 0.000 1.322 265 G CA -0.191 44.991 45.100 0.136 0.000 0.969 265 G HN 0.816 nan 8.290 nan 0.000 0.490 266 F N -1.070 118.895 119.950 0.026 0.000 2.183 266 F HA -0.186 4.341 4.527 -0.000 0.000 0.318 266 F C 0.899 176.715 175.800 0.026 0.000 0.626 266 F CA 0.401 58.417 58.000 0.027 0.000 0.912 266 F CB -0.164 38.849 39.000 0.020 0.000 4.135 266 F HN 0.545 nan 8.300 nan 0.000 0.137 267 Q N 1.132 121.045 119.800 0.189 0.000 2.684 267 Q HA 0.134 4.474 4.340 -0.000 0.000 0.233 267 Q C 0.996 177.039 176.000 0.071 0.000 1.352 267 Q CA 0.050 55.904 55.803 0.085 0.000 0.872 267 Q CB -0.198 28.621 28.738 0.135 0.000 1.674 267 Q HN 0.489 nan 8.270 nan 0.000 0.558 268 M N 0.722 120.341 119.600 0.031 0.000 2.254 268 M HA -0.034 4.445 4.480 -0.000 0.000 0.265 268 M C 0.223 176.532 176.300 0.016 0.000 1.066 268 M CA 0.603 55.920 55.300 0.028 0.000 1.123 268 M CB 0.580 33.186 32.600 0.009 0.000 1.388 268 M HN 0.247 nan 8.290 nan 0.000 0.425 269 V N -1.355 118.558 119.914 -0.003 0.000 3.019 269 V HA 0.935 5.055 4.120 -0.000 0.000 0.317 269 V C -0.448 175.645 176.094 -0.002 0.000 1.094 269 V CA -1.168 61.125 62.300 -0.011 0.000 1.000 269 V CB 1.403 33.203 31.823 -0.037 0.000 1.060 269 V HN 0.113 nan 8.190 nan 0.000 0.443 270 A N 1.543 124.360 122.820 -0.005 0.000 2.612 270 A HA 0.876 5.196 4.320 -0.000 0.000 0.293 270 A C -1.207 176.371 177.584 -0.009 0.000 1.075 270 A CA -0.681 51.360 52.037 0.006 0.000 0.680 270 A CB 2.288 21.304 19.000 0.026 0.000 1.279 270 A HN 0.630 nan 8.150 nan 0.000 0.411 271 K N 1.127 121.522 120.400 -0.007 0.000 2.535 271 K HA 0.455 4.775 4.320 -0.000 0.000 0.250 271 K C -2.160 174.435 176.600 -0.009 0.000 0.948 271 K CA -0.463 55.814 56.287 -0.017 0.000 0.796 271 K CB 1.628 34.108 32.500 -0.032 0.000 1.216 271 K HN 0.763 nan 8.250 nan 0.000 0.432 272 L N 4.660 125.876 121.223 -0.011 0.000 2.264 272 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 272 L C 1.447 178.312 176.870 -0.008 0.000 1.044 272 L CA 0.200 55.035 54.840 -0.008 0.000 0.807 272 L CB 0.869 42.921 42.059 -0.012 0.000 1.192 272 L HN 0.707 nan 8.230 nan 0.000 0.425 273 K N 3.125 123.523 120.400 -0.005 0.000 2.103 273 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 273 K C 1.018 177.624 176.600 0.011 0.000 1.052 273 K CA 1.536 57.825 56.287 0.003 0.000 0.945 273 K CB 0.120 32.627 32.500 0.012 0.000 0.722 273 K HN 0.751 nan 8.250 nan 0.000 0.443 274 N N 0.561 119.267 118.700 0.011 0.000 2.137 274 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 274 N C 0.986 176.500 175.510 0.008 0.000 1.017 274 N CA 1.491 54.550 53.050 0.015 0.000 0.859 274 N CB -0.163 38.333 38.487 0.014 0.000 1.002 274 N HN 0.295 nan 8.380 nan 0.000 0.428 275 T N -1.841 112.714 114.554 0.001 0.000 2.819 275 T HA 0.266 4.616 4.350 -0.000 0.000 0.271 275 T C -1.170 173.526 174.700 -0.007 0.000 0.986 275 T CA -0.705 61.393 62.100 -0.004 0.000 0.989 275 T CB 0.969 69.832 68.868 -0.007 0.000 1.396 275 T HN -0.153 nan 8.240 nan 0.000 0.597 276 D N 0.071 120.465 120.400 -0.010 0.000 2.945 276 D HA 0.366 5.006 4.640 -0.000 0.000 0.366 276 D C -0.061 176.229 176.300 -0.017 0.000 1.352 276 D CA -0.293 53.699 54.000 -0.013 0.000 0.810 276 D CB -0.168 40.625 40.800 -0.013 0.000 1.170 276 D HN 0.644 nan 8.370 nan 0.000 0.461 277 G N 0.845 109.634 108.800 -0.017 0.000 2.332 277 G HA2 0.498 4.458 3.960 -0.000 0.000 0.310 277 G HA3 0.498 4.458 3.960 -0.000 0.000 0.310 277 G C -0.275 174.612 174.900 -0.021 0.000 1.123 277 G CA -0.615 44.473 45.100 -0.020 0.000 0.873 277 G HN 0.358 nan 8.290 nan 0.000 0.460 278 I N 2.176 122.733 120.570 -0.022 0.000 2.362 278 I HA 0.625 4.794 4.170 -0.000 0.000 0.289 278 I C -0.732 175.372 176.117 -0.022 0.000 0.994 278 I CA -1.096 60.191 61.300 -0.022 0.000 1.158 278 I CB 1.388 39.375 38.000 -0.022 0.000 1.315 278 I HN 0.283 nan 8.210 nan 0.000 0.451 279 M N 8.202 127.790 119.600 -0.020 0.000 2.318 279 M HA 0.521 5.001 4.480 -0.000 0.000 0.347 279 M C -0.755 175.538 176.300 -0.012 0.000 1.175 279 M CA -0.331 54.956 55.300 -0.022 0.000 1.075 279 M CB 1.688 34.271 32.600 -0.028 0.000 1.614 279 M HN 0.625 nan 8.290 nan 0.000 0.456 280 I N 2.178 122.743 120.570 -0.008 0.000 2.692 280 I HA 0.437 4.606 4.170 -0.000 0.000 0.293 280 I C -1.883 174.246 176.117 0.020 0.000 1.200 280 I CA -0.435 60.869 61.300 0.006 0.000 1.036 280 I CB 1.493 39.498 38.000 0.008 0.000 1.258 280 I HN 0.604 nan 8.210 nan 0.000 0.421 281 L N 7.105 128.349 121.223 0.036 0.000 2.313 281 L HA 0.543 4.883 4.340 -0.000 0.000 0.282 281 L C -0.029 176.899 176.870 0.097 0.000 1.092 281 L CA 0.008 54.886 54.840 0.064 0.000 0.831 281 L CB 0.788 42.892 42.059 0.075 0.000 1.159 281 L HN 0.818 nan 8.230 nan 0.000 0.442 282 T N 1.232 115.872 114.554 0.143 0.000 2.864 282 T HA 0.803 5.153 4.350 -0.000 0.000 0.299 282 T C -0.728 174.149 174.700 0.296 0.000 1.166 282 T CA -0.738 61.500 62.100 0.230 0.000 1.007 282 T CB 2.318 71.320 68.868 0.223 0.000 1.219 282 T HN 0.396 nan 8.240 nan 0.000 0.506 283 V N -0.289 119.842 119.914 0.363 0.000 3.312 283 V HA 0.403 4.523 4.120 -0.000 0.000 0.281 283 V C -1.759 174.262 176.094 -0.121 0.000 1.716 283 V CA -1.004 61.371 62.300 0.126 0.000 1.040 283 V CB 2.007 33.812 31.823 -0.029 0.000 1.214 283 V HN 1.129 nan 8.190 nan 0.000 0.479 284 E N 3.166 123.066 120.200 -0.500 0.000 2.003 284 E HA 0.345 4.695 4.350 -0.000 0.000 0.279 284 E C -0.443 175.937 176.600 -0.366 0.000 1.132 284 E CA -0.260 55.832 56.400 -0.514 0.000 0.888 284 E CB 0.221 29.539 29.700 -0.637 0.000 1.056 284 E HN 0.603 nan 8.360 nan 0.000 0.399 285 H N 0.823 119.828 119.070 -0.109 0.000 3.397 285 H HA 0.391 4.947 4.556 -0.000 0.000 0.155 285 H C 0.656 175.961 175.328 -0.038 0.000 1.557 285 H CA -0.611 55.409 56.048 -0.048 0.000 1.675 285 H CB 1.542 31.299 29.762 -0.008 0.000 1.056 285 H HN 0.449 nan 8.280 nan 0.000 0.889 286 S N -1.562 114.234 115.700 0.162 0.000 6.644 286 S HA 0.104 4.574 4.470 -0.000 0.000 0.093 286 S C 0.203 174.840 174.600 0.062 0.000 1.396 286 S CA -0.339 57.907 58.200 0.075 0.000 1.109 286 S CB 0.193 63.423 63.200 0.050 0.000 1.676 286 S HN 0.481 nan 8.310 nan 0.000 0.577 287 R N 1.090 121.625 120.500 0.058 0.000 2.566 287 R HA 0.384 4.724 4.340 -0.000 0.000 0.388 287 R C -0.484 175.850 176.300 0.056 0.000 0.989 287 R CA 0.217 56.343 56.100 0.043 0.000 1.164 287 R CB 0.883 31.203 30.300 0.034 0.000 1.459 287 R HN 0.311 nan 8.270 nan 0.000 0.553 288 S N 1.198 116.951 115.700 0.088 0.000 2.849 288 S HA 0.002 4.471 4.470 -0.000 0.000 0.244 288 S C 1.760 176.435 174.600 0.125 0.000 1.297 288 S CA -0.331 57.944 58.200 0.124 0.000 1.241 288 S CB -0.663 62.626 63.200 0.149 0.000 0.958 288 S HN 0.443 nan 8.310 nan 0.000 0.489 289 C N 0.061 119.379 119.300 0.030 0.000 2.385 289 C HA -0.110 4.349 4.460 -0.000 0.000 0.275 289 C C 1.848 176.822 174.990 -0.027 0.000 1.207 289 C CA 0.345 59.331 59.018 -0.055 0.000 1.760 289 C CB -1.534 26.190 27.740 -0.026 0.000 2.051 289 C HN 0.457 nan 8.230 nan 0.000 0.467 290 L N 1.576 122.836 121.223 0.062 0.000 2.650 290 L HA 0.346 4.686 4.340 -0.000 0.000 0.235 290 L C 1.604 178.560 176.870 0.144 0.000 1.149 290 L CA 0.287 55.201 54.840 0.123 0.000 0.887 290 L CB -2.116 40.039 42.059 0.159 0.000 1.021 290 L HN 0.531 nan 8.230 nan 0.000 0.441 291 A N -0.418 122.497 122.820 0.159 0.000 2.296 291 A HA 0.702 5.022 4.320 -0.000 0.000 0.264 291 A C 0.609 178.334 177.584 0.234 0.000 1.097 291 A CA 0.026 52.182 52.037 0.199 0.000 0.811 291 A CB 0.225 19.358 19.000 0.222 0.000 1.072 291 A HN 0.265 nan 8.150 nan 0.000 0.495 292 A N -0.534 122.389 122.820 0.171 0.000 2.351 292 A HA 0.627 4.947 4.320 -0.000 0.000 0.257 292 A C 0.338 178.026 177.584 0.172 0.000 1.087 292 A CA 0.297 52.424 52.037 0.150 0.000 0.798 292 A CB 0.102 19.159 19.000 0.096 0.000 1.033 292 A HN 2.251 nan 8.150 nan 0.000 0.488 293 A N 0.765 123.684 122.820 0.164 0.000 2.414 293 A HA 0.639 4.959 4.320 -0.000 0.000 0.306 293 A C -0.074 177.571 177.584 0.101 0.000 1.054 293 A CA -0.528 51.603 52.037 0.158 0.000 0.724 293 A CB 0.908 20.081 19.000 0.288 0.000 1.267 293 A HN 0.808 nan 8.150 nan 0.000 0.418 294 E N 0.879 121.120 120.200 0.068 0.000 2.479 294 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 294 E C 0.006 176.636 176.600 0.050 0.000 1.049 294 E CA 0.257 56.690 56.400 0.055 0.000 0.870 294 E CB 0.165 29.882 29.700 0.029 0.000 0.944 294 E HN 0.693 nan 8.360 nan 0.000 0.492 295 N N -0.067 118.676 118.700 0.070 0.000 2.571 295 N HA 0.319 5.059 4.740 -0.000 0.000 0.273 295 N C -1.027 174.500 175.510 0.028 0.000 1.340 295 N CA -0.584 52.493 53.050 0.046 0.000 0.789 295 N CB 2.201 40.739 38.487 0.086 0.000 1.514 295 N HN -0.179 nan 8.380 nan 0.000 0.499 296 T N -0.097 114.447 114.554 -0.016 0.000 3.109 296 T HA 0.324 4.674 4.350 -0.000 0.000 0.311 296 T C -1.233 173.441 174.700 -0.044 0.000 1.011 296 T CA -0.569 61.512 62.100 -0.032 0.000 1.026 296 T CB 0.484 69.307 68.868 -0.075 0.000 1.047 296 T HN 0.550 nan 8.240 nan 0.000 0.448 297 S N 3.658 119.338 115.700 -0.034 0.000 2.508 297 S HA 0.734 5.204 4.470 -0.000 0.000 0.284 297 S C -0.155 174.421 174.600 -0.041 0.000 1.192 297 S CA -0.727 57.446 58.200 -0.046 0.000 1.070 297 S CB 1.292 64.461 63.200 -0.052 0.000 1.004 297 S HN 0.635 nan 8.310 nan 0.000 0.493 298 S N 2.000 117.674 115.700 -0.044 0.000 2.462 298 S HA 0.709 5.178 4.470 -0.000 0.000 0.294 298 S C 0.039 174.618 174.600 -0.035 0.000 1.144 298 S CA -0.740 57.437 58.200 -0.039 0.000 1.088 298 S CB 1.025 64.201 63.200 -0.040 0.000 1.009 298 S HN 1.157 nan 8.310 nan 0.000 0.484 299 V N 0.093 119.990 119.914 -0.029 0.000 3.040 299 V HA 0.742 4.862 4.120 -0.000 0.000 0.312 299 V C -0.375 175.705 176.094 -0.023 0.000 1.115 299 V CA -0.958 61.326 62.300 -0.027 0.000 0.998 299 V CB 1.621 33.430 31.823 -0.024 0.000 1.042 299 V HN 0.687 nan 8.190 nan 0.000 0.433 300 T N 2.505 117.046 114.554 -0.021 0.000 2.743 300 T HA 0.559 4.909 4.350 -0.000 0.000 0.293 300 T C 1.284 175.973 174.700 -0.018 0.000 0.945 300 T CA 0.381 62.469 62.100 -0.019 0.000 1.030 300 T CB 1.321 70.178 68.868 -0.018 0.000 0.912 300 T HN 1.274 nan 8.240 nan 0.000 0.483 301 A N 3.094 125.903 122.820 -0.018 0.000 1.972 301 A HA -0.072 4.247 4.320 -0.000 0.000 0.219 301 A C 2.480 180.053 177.584 -0.018 0.000 1.169 301 A CA 1.850 53.876 52.037 -0.019 0.000 0.635 301 A CB -0.618 18.370 19.000 -0.021 0.000 0.810 301 A HN 0.699 nan 8.150 nan 0.000 0.446 302 S N -1.729 113.962 115.700 -0.016 0.000 2.406 302 S HA 0.109 4.579 4.470 -0.000 0.000 0.224 302 S C 0.425 175.016 174.600 -0.014 0.000 1.030 302 S CA 0.971 59.163 58.200 -0.015 0.000 0.958 302 S CB -0.047 63.145 63.200 -0.013 0.000 0.811 302 S HN 0.208 nan 8.310 nan 0.000 0.489 303 V N 1.526 121.431 119.914 -0.014 0.000 2.419 303 V HA 0.478 4.598 4.120 -0.000 0.000 0.287 303 V C 0.939 177.024 176.094 -0.016 0.000 1.017 303 V CA -0.399 61.893 62.300 -0.014 0.000 0.844 303 V CB 0.867 32.682 31.823 -0.014 0.000 1.011 303 V HN 0.396 nan 8.190 nan 0.000 0.429 304 G N 4.441 113.231 108.800 -0.016 0.000 2.944 304 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.200 304 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.200 304 G C 0.592 175.480 174.900 -0.020 0.000 1.188 304 G CA 0.252 45.342 45.100 -0.017 0.000 0.897 304 G HN 0.822 nan 8.290 nan 0.000 0.514 305 Q N -0.833 118.955 119.800 -0.020 0.000 2.314 305 Q HA 0.340 4.680 4.340 -0.000 0.000 0.258 305 Q C -0.448 175.536 176.000 -0.027 0.000 0.954 305 Q CA -0.495 55.294 55.803 -0.023 0.000 0.890 305 Q CB 1.017 29.742 28.738 -0.021 0.000 1.210 305 Q HN -0.048 nan 8.270 nan 0.000 0.410 306 T N 2.394 116.928 114.554 -0.032 0.000 2.776 306 T HA 0.134 4.484 4.350 -0.000 0.000 0.292 306 T C 0.433 175.112 174.700 -0.035 0.000 0.921 306 T CA -0.217 61.860 62.100 -0.038 0.000 1.038 306 T CB 0.054 68.892 68.868 -0.050 0.000 0.910 306 T HN 0.719 nan 8.240 nan 0.000 0.536 307 S N 3.099 118.780 115.700 -0.032 0.000 2.501 307 S HA 0.274 4.743 4.470 -0.000 0.000 0.220 307 S C 1.055 175.636 174.600 -0.032 0.000 0.997 307 S CA -0.303 57.880 58.200 -0.029 0.000 0.919 307 S CB 0.421 63.606 63.200 -0.025 0.000 0.778 307 S HN 0.797 nan 8.310 nan 0.000 0.523 308 G N 1.346 110.124 108.800 -0.038 0.000 2.563 308 G HA2 0.579 4.539 3.960 -0.000 0.000 0.302 308 G HA3 0.579 4.539 3.960 -0.000 0.000 0.302 308 G C -2.708 172.162 174.900 -0.049 0.000 1.301 308 G CA -1.441 43.635 45.100 -0.041 0.000 0.965 308 G HN -0.060 nan 8.290 nan 0.000 0.480 309 P HA 0.154 nan 4.420 nan 0.000 0.203 309 P C 0.692 177.959 177.300 -0.054 0.000 1.206 309 P CA 0.286 63.356 63.100 -0.049 0.000 0.896 309 P CB -0.076 31.602 31.700 -0.038 0.000 0.728 310 I N -2.300 118.238 120.570 -0.055 0.000 7.627 310 I HA -0.188 3.982 4.170 -0.000 0.000 0.126 310 I C -0.327 175.748 176.117 -0.070 0.000 1.803 310 I CA -0.093 61.162 61.300 -0.075 0.000 2.130 310 I CB -2.645 35.287 38.000 -0.114 0.000 3.611 310 I HN -0.040 nan 8.210 nan 0.000 0.197 311 S N 3.615 119.288 115.700 -0.045 0.000 2.411 311 S HA 0.376 4.846 4.470 -0.000 0.000 0.294 311 S C 1.398 175.979 174.600 -0.032 0.000 1.115 311 S CA -0.644 57.540 58.200 -0.027 0.000 1.071 311 S CB 0.626 63.821 63.200 -0.009 0.000 0.967 311 S HN 0.578 nan 8.310 nan 0.000 0.488 312 N N 3.885 122.559 118.700 -0.043 0.000 2.396 312 N HA 0.005 4.745 4.740 -0.000 0.000 0.180 312 N C 1.612 177.137 175.510 0.025 0.000 1.028 312 N CA 0.993 54.043 53.050 0.001 0.000 0.893 312 N CB -0.349 38.126 38.487 -0.020 0.000 0.967 312 N HN 0.952 nan 8.380 nan 0.000 0.440 313 G N 0.225 108.965 108.800 -0.100 0.000 2.184 313 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 313 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 313 G C -0.028 174.553 174.900 -0.531 0.000 0.975 313 G CA 0.685 45.597 45.100 -0.313 0.000 0.642 313 G HN 0.514 nan 8.290 nan 0.000 0.536 314 H N -0.692 118.432 119.070 0.089 0.000 2.985 314 H HA 0.409 4.964 4.556 -0.000 0.000 0.360 314 H C -1.388 173.976 175.328 0.060 0.000 1.221 314 H CA -0.962 55.128 56.048 0.071 0.000 1.121 314 H CB 1.093 30.908 29.762 0.088 0.000 1.854 314 H HN 0.079 nan 8.280 nan 0.000 0.551 315 D N 1.045 121.556 120.400 0.185 0.000 2.416 315 D HA 0.174 4.813 4.640 -0.000 0.000 0.240 315 D C -0.392 175.979 176.300 0.118 0.000 1.250 315 D CA 0.389 54.457 54.000 0.115 0.000 0.967 315 D CB 0.312 41.157 40.800 0.075 0.000 1.059 315 D HN 0.249 nan 8.370 nan 0.000 0.512 316 S N 1.580 117.356 115.700 0.126 0.000 2.508 316 S HA 0.188 4.658 4.470 -0.000 0.000 0.284 316 S C 0.671 175.333 174.600 0.103 0.000 1.192 316 S CA -0.812 57.456 58.200 0.114 0.000 1.070 316 S CB 1.517 64.796 63.200 0.131 0.000 1.004 316 S HN 0.371 nan 8.310 nan 0.000 0.493 317 D N 1.078 121.532 120.400 0.089 0.000 2.379 317 D HA 0.264 4.904 4.640 -0.000 0.000 0.218 317 D C 0.424 176.808 176.300 0.140 0.000 1.006 317 D CA 0.405 54.469 54.000 0.108 0.000 0.893 317 D CB 0.515 41.352 40.800 0.062 0.000 1.019 317 D HN 0.540 nan 8.370 nan 0.000 0.503 318 A N 1.080 123.969 122.820 0.116 0.000 2.539 318 A HA 0.703 5.023 4.320 -0.000 0.000 0.296 318 A C -0.952 176.698 177.584 0.111 0.000 1.073 318 A CA -0.757 51.360 52.037 0.132 0.000 0.700 318 A CB 1.780 20.877 19.000 0.161 0.000 1.296 318 A HN 0.176 nan 8.150 nan 0.000 0.405 319 I N -0.540 120.095 120.570 0.108 0.000 3.006 319 I HA 0.916 5.085 4.170 -0.000 0.000 0.306 319 I C -0.941 175.249 176.117 0.120 0.000 1.250 319 I CA -1.094 60.275 61.300 0.115 0.000 0.996 319 I CB 2.267 40.310 38.000 0.071 0.000 1.261 319 I HN 1.063 nan 8.210 nan 0.000 0.442 320 I N 0.580 121.249 120.570 0.166 0.000 3.244 320 I HA 0.953 5.123 4.170 -0.000 0.000 0.314 320 I C -1.678 174.553 176.117 0.191 0.000 1.342 320 I CA -0.860 60.547 61.300 0.178 0.000 0.925 320 I CB 1.936 40.036 38.000 0.166 0.000 1.321 320 I HN 0.946 nan 8.210 nan 0.000 0.500 321 A N 1.387 124.296 122.820 0.148 0.000 2.539 321 A HA 0.895 5.214 4.320 -0.000 0.000 0.296 321 A C -0.543 177.060 177.584 0.031 0.000 1.073 321 A CA -0.370 51.656 52.037 -0.019 0.000 0.700 321 A CB 1.482 20.455 19.000 -0.045 0.000 1.296 321 A HN 1.567 nan 8.150 nan 0.000 0.405 322 A N 0.683 123.424 122.820 -0.132 0.000 2.522 322 A HA 0.384 4.704 4.320 -0.000 0.000 0.256 322 A C 0.500 178.095 177.584 0.018 0.000 1.086 322 A CA 0.059 52.102 52.037 0.010 0.000 0.763 322 A CB -0.068 18.892 19.000 -0.066 0.000 1.024 322 A HN 0.769 nan 8.150 nan 0.000 0.502 323 Q N 1.605 121.438 119.800 0.054 0.000 2.307 323 Q HA 0.040 4.379 4.340 -0.000 0.000 0.216 323 Q C -0.054 175.954 176.000 0.013 0.000 0.931 323 Q CA 0.417 56.236 55.803 0.027 0.000 0.953 323 Q CB -0.274 28.485 28.738 0.034 0.000 1.006 323 Q HN 0.890 nan 8.270 nan 0.000 0.472 324 D N -3.975 116.432 120.400 0.012 0.000 2.449 324 D HA 0.258 4.898 4.640 -0.000 0.000 0.250 324 D C 1.146 177.448 176.300 0.004 0.000 1.050 324 D CA -0.269 53.738 54.000 0.011 0.000 1.024 324 D CB 0.170 40.981 40.800 0.018 0.000 1.218 324 D HN 0.032 nan 8.370 nan 0.000 0.566 325 G N 0.168 108.974 108.800 0.009 0.000 2.606 325 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.221 325 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.221 325 G C 0.587 175.486 174.900 -0.002 0.000 1.152 325 G CA 1.468 46.572 45.100 0.006 0.000 0.765 325 G HN 0.844 nan 8.290 nan 0.000 0.595 326 A N -0.059 122.758 122.820 -0.005 0.000 2.586 326 A HA 0.681 5.001 4.320 -0.000 0.000 0.320 326 A C 0.019 177.587 177.584 -0.025 0.000 1.281 326 A CA -0.310 51.719 52.037 -0.013 0.000 0.775 326 A CB 1.075 20.069 19.000 -0.009 0.000 1.122 326 A HN 0.208 nan 8.150 nan 0.000 0.470 327 S N 1.689 117.367 115.700 -0.037 0.000 2.565 327 S HA 0.297 4.767 4.470 -0.000 0.000 0.276 327 S C -0.335 174.200 174.600 -0.108 0.000 1.326 327 S CA -0.363 57.796 58.200 -0.069 0.000 1.045 327 S CB 0.625 63.788 63.200 -0.062 0.000 0.918 327 S HN 0.672 nan 8.310 nan 0.000 0.505 328 D N 2.220 122.500 120.400 -0.199 0.000 2.175 328 D HA 0.162 4.801 4.640 -0.000 0.000 0.248 328 D C -0.175 175.850 176.300 -0.458 0.000 1.047 328 D CA -0.265 53.553 54.000 -0.303 0.000 0.883 328 D CB 0.763 41.312 40.800 -0.419 0.000 1.180 328 D HN 0.421 nan 8.370 nan 0.000 0.438 329 N N 2.375 120.913 118.700 -0.271 0.000 2.422 329 N HA 0.077 4.817 4.740 -0.000 0.000 0.266 329 N C -1.306 174.155 175.510 -0.082 0.000 1.007 329 N CA -0.288 52.653 53.050 -0.183 0.000 0.941 329 N CB 0.633 39.066 38.487 -0.089 0.000 1.115 329 N HN 0.201 nan 8.380 nan 0.000 0.492 330 Y N 1.317 121.686 120.300 0.116 0.000 2.341 330 Y HA 0.456 5.006 4.550 -0.000 0.000 0.340 330 Y C 0.420 176.401 175.900 0.135 0.000 0.997 330 Y CA -1.005 57.171 58.100 0.126 0.000 1.149 330 Y CB 1.369 39.865 38.460 0.062 0.000 1.171 330 Y HN 0.477 nan 8.280 nan 0.000 0.494 331 A N 3.769 126.819 122.820 0.383 0.000 2.277 331 A HA 0.409 4.728 4.320 -0.000 0.000 0.318 331 A C -0.559 177.134 177.584 0.181 0.000 1.339 331 A CA -0.758 51.453 52.037 0.289 0.000 0.875 331 A CB 0.034 19.303 19.000 0.450 0.000 1.158 331 A HN 0.662 nan 8.150 nan 0.000 0.514 332 N N 1.586 120.349 118.700 0.105 0.000 2.414 332 N HA 0.251 4.991 4.740 -0.000 0.000 0.256 332 N C -0.583 174.932 175.510 0.009 0.000 1.029 332 N CA 0.274 53.338 53.050 0.024 0.000 0.948 332 N CB 1.272 39.760 38.487 0.000 0.000 1.102 332 N HN 0.402 nan 8.380 nan 0.000 0.496 333 S N 2.700 118.381 115.700 -0.033 0.000 2.410 333 S HA 0.530 5.000 4.470 -0.000 0.000 0.304 333 S C 1.029 175.588 174.600 -0.068 0.000 1.095 333 S CA -0.481 57.699 58.200 -0.033 0.000 1.089 333 S CB 0.501 63.674 63.200 -0.045 0.000 0.968 333 S HN 0.614 nan 8.310 nan 0.000 0.480 334 A N 4.875 127.662 122.820 -0.055 0.000 1.929 334 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 334 A C 2.057 179.630 177.584 -0.018 0.000 1.176 334 A CA 1.437 53.426 52.037 -0.079 0.000 0.628 334 A CB -1.212 17.730 19.000 -0.097 0.000 0.816 334 A HN 0.928 nan 8.150 nan 0.000 0.444 335 G N -0.426 108.378 108.800 0.008 0.000 2.402 335 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.216 335 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.216 335 G C 1.570 176.470 174.900 0.001 0.000 1.162 335 G CA 1.824 46.939 45.100 0.026 0.000 0.777 335 G HN 0.671 nan 8.290 nan 0.000 0.539 336 T N -1.653 112.883 114.554 -0.030 0.000 3.107 336 T HA 0.262 4.612 4.350 -0.000 0.000 0.249 336 T C 0.718 175.364 174.700 -0.091 0.000 1.096 336 T CA 0.751 62.819 62.100 -0.054 0.000 1.012 336 T CB 0.071 68.900 68.868 -0.065 0.000 0.977 336 T HN 0.373 nan 8.240 nan 0.000 0.527 337 E N -0.451 119.684 120.200 -0.108 0.000 2.476 337 E HA -0.118 4.232 4.350 -0.000 0.000 0.251 337 E C -0.378 176.089 176.600 -0.222 0.000 1.130 337 E CA 0.666 56.962 56.400 -0.173 0.000 0.736 337 E CB -2.427 27.174 29.700 -0.165 0.000 1.298 337 E HN 0.612 nan 8.360 nan 0.000 0.400 338 V N -0.205 119.592 119.914 -0.195 0.000 2.925 338 V HA 0.671 4.791 4.120 -0.000 0.000 0.311 338 V C -1.347 174.636 176.094 -0.185 0.000 1.104 338 V CA -1.229 60.945 62.300 -0.210 0.000 0.954 338 V CB 1.971 33.676 31.823 -0.197 0.000 1.022 338 V HN 0.203 nan 8.190 nan 0.000 0.427 339 L N 5.236 126.349 121.223 -0.183 0.000 2.262 339 L HA 0.604 4.943 4.340 -0.000 0.000 0.288 339 L C -0.427 176.380 176.870 -0.105 0.000 1.035 339 L CA 0.207 54.976 54.840 -0.118 0.000 0.820 339 L CB 0.909 42.890 42.059 -0.130 0.000 1.204 339 L HN 0.687 nan 8.230 nan 0.000 0.424 340 D N 5.962 126.322 120.400 -0.067 0.000 2.313 340 D HA 0.222 4.862 4.640 -0.000 0.000 0.239 340 D C -0.246 175.993 176.300 -0.101 0.000 1.142 340 D CA -0.113 53.791 54.000 -0.161 0.000 0.847 340 D CB 2.104 42.821 40.800 -0.138 0.000 1.082 340 D HN 0.428 nan 8.370 nan 0.000 0.480 341 I N 2.496 122.947 120.570 -0.199 0.000 2.353 341 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 341 I C -1.635 174.318 176.117 -0.273 0.000 0.992 341 I CA -0.203 61.061 61.300 -0.059 0.000 1.268 341 I CB 0.397 38.464 38.000 0.113 0.000 1.387 341 I HN 0.146 nan 8.210 nan 0.000 0.478 342 Y N 3.521 123.806 120.300 -0.025 0.000 2.605 342 Y HA 0.441 4.990 4.550 -0.000 0.000 0.343 342 Y C -0.580 175.274 175.900 -0.077 0.000 1.036 342 Y CA -0.998 57.081 58.100 -0.034 0.000 1.065 342 Y CB 0.980 39.428 38.460 -0.021 0.000 1.288 342 Y HN 0.609 nan 8.280 nan 0.000 0.481 343 D N 0.631 121.116 120.400 0.141 0.000 2.348 343 D HA 0.338 4.977 4.640 -0.000 0.000 0.253 343 D C 0.605 176.925 176.300 0.033 0.000 1.161 343 D CA 0.092 54.121 54.000 0.048 0.000 0.876 343 D CB 1.507 42.328 40.800 0.035 0.000 1.160 343 D HN 0.689 nan 8.370 nan 0.000 0.459 344 A N 3.473 126.282 122.820 -0.018 0.000 2.277 344 A HA 0.215 4.534 4.320 -0.000 0.000 0.208 344 A C 1.156 178.722 177.584 -0.030 0.000 1.202 344 A CA 1.018 53.032 52.037 -0.039 0.000 0.762 344 A CB -0.382 18.584 19.000 -0.056 0.000 0.770 344 A HN 0.585 nan 8.150 nan 0.000 0.487 345 A N -1.799 121.014 122.820 -0.012 0.000 2.959 345 A HA 0.596 4.916 4.320 -0.000 0.000 0.280 345 A C 0.838 178.424 177.584 0.004 0.000 0.953 345 A CA 0.679 52.710 52.037 -0.010 0.000 1.047 345 A CB -0.214 18.780 19.000 -0.010 0.000 1.147 345 A HN 0.817 nan 8.150 nan 0.000 0.489 346 S N -0.662 115.044 115.700 0.010 0.000 1.356 346 S HA -0.185 4.284 4.470 -0.000 0.000 0.252 346 S C 0.339 175.006 174.600 0.112 0.000 0.626 346 S CA 0.840 59.058 58.200 0.031 0.000 1.154 346 S CB -1.505 61.706 63.200 0.019 0.000 0.913 346 S HN 0.849 nan 8.310 nan 0.000 0.491 347 D N 3.267 123.726 120.400 0.098 0.000 2.449 347 D HA 0.256 4.896 4.640 -0.000 0.000 0.236 347 D C 0.145 176.543 176.300 0.164 0.000 1.149 347 D CA 0.671 54.738 54.000 0.111 0.000 0.878 347 D CB 0.389 41.219 40.800 0.050 0.000 1.198 347 D HN 0.455 nan 8.370 nan 0.000 0.446 348 Q N 2.150 122.007 119.800 0.094 0.000 2.294 348 Q HA 0.138 4.478 4.340 -0.000 0.000 0.257 348 Q C -0.415 175.518 176.000 -0.112 0.000 0.955 348 Q CA -0.582 55.151 55.803 -0.117 0.000 0.936 348 Q CB 0.904 29.527 28.738 -0.193 0.000 1.188 348 Q HN 0.407 nan 8.270 nan 0.000 0.420 349 D N 2.602 122.912 120.400 -0.149 0.000 2.648 349 D HA 0.016 4.656 4.640 -0.000 0.000 0.261 349 D C -0.012 176.230 176.300 -0.097 0.000 1.261 349 D CA 0.586 54.533 54.000 -0.087 0.000 1.011 349 D CB 0.112 40.880 40.800 -0.053 0.000 1.092 349 D HN 0.451 nan 8.370 nan 0.000 0.417 350 Q N -0.135 119.599 119.800 -0.109 0.000 2.162 350 Q HA 0.598 4.938 4.340 -0.000 0.000 0.197 350 Q C -0.511 175.406 176.000 -0.138 0.000 1.013 350 Q CA -0.467 55.280 55.803 -0.094 0.000 1.040 350 Q CB 1.509 30.215 28.738 -0.054 0.000 1.114 350 Q HN 0.116 nan 8.270 nan 0.000 0.547 351 S N -0.896 114.735 115.700 -0.115 0.000 2.560 351 S HA 0.548 5.018 4.470 -0.000 0.000 0.283 351 S C -1.809 172.719 174.600 -0.119 0.000 1.141 351 S CA -0.652 57.466 58.200 -0.137 0.000 0.902 351 S CB 1.029 64.145 63.200 -0.140 0.000 1.104 351 S HN 0.337 nan 8.310 nan 0.000 0.454 352 S N 3.454 119.069 115.700 -0.143 0.000 2.652 352 S HA 0.483 4.953 4.470 -0.000 0.000 0.252 352 S C -0.309 174.169 174.600 -0.203 0.000 1.219 352 S CA -0.370 57.736 58.200 -0.156 0.000 1.151 352 S CB 0.914 64.018 63.200 -0.159 0.000 1.080 352 S HN 0.911 nan 8.310 nan 0.000 0.481 353 V N 4.273 124.083 119.914 -0.172 0.000 3.376 353 V HA 0.242 4.361 4.120 -0.000 0.000 0.303 353 V C 0.683 176.641 176.094 -0.227 0.000 1.100 353 V CA 0.894 63.090 62.300 -0.173 0.000 1.126 353 V CB 0.536 32.290 31.823 -0.115 0.000 1.085 353 V HN 1.052 nan 8.190 nan 0.000 0.480 354 E N 2.034 122.109 120.200 -0.208 0.000 2.238 354 E HA -0.264 4.086 4.350 -0.000 0.000 0.219 354 E C -0.257 176.094 176.600 -0.416 0.000 1.275 354 E CA 0.773 57.042 56.400 -0.219 0.000 0.714 354 E CB -2.118 27.523 29.700 -0.099 0.000 1.154 354 E HN 0.577 nan 8.360 nan 0.000 0.363 355 L N 1.274 122.102 121.223 -0.659 0.000 2.939 355 L HA 0.134 4.474 4.340 -0.000 0.000 0.239 355 L C 0.272 176.603 176.870 -0.898 0.000 1.325 355 L CA -0.615 53.413 54.840 -1.352 0.000 1.170 355 L CB -0.515 40.829 42.059 -1.192 0.000 1.538 355 L HN 0.100 nan 8.230 nan 0.000 0.452 356 D N 1.848 122.013 120.400 -0.393 0.000 3.340 356 D HA -0.199 4.441 4.640 -0.000 0.000 0.137 356 D C 0.890 177.161 176.300 -0.047 0.000 0.958 356 D CA 1.035 54.978 54.000 -0.094 0.000 0.564 356 D CB 0.406 41.235 40.800 0.048 0.000 1.014 356 D HN 0.297 nan 8.370 nan 0.000 0.466 357 K N -0.153 120.224 120.400 -0.039 0.000 10.547 357 K HA -0.158 4.162 4.320 -0.000 0.000 0.484 357 K C 0.819 177.256 176.600 -0.271 0.000 0.714 357 K CA 1.588 57.843 56.287 -0.052 0.000 1.780 357 K CB -1.490 30.975 32.500 -0.059 0.000 0.737 357 K HN 0.621 nan 8.250 nan 0.000 1.144 358 G N 0.823 109.269 108.800 -0.589 0.000 4.973 358 G HA2 0.360 4.320 3.960 -0.000 0.000 0.211 358 G HA3 0.360 4.320 3.960 -0.000 0.000 0.211 358 G C -3.002 171.584 174.900 -0.523 0.000 0.784 358 G CA -0.380 44.226 45.100 -0.824 0.000 0.657 358 G HN 0.151 nan 8.290 nan 0.000 0.480 359 P HA 0.033 nan 4.420 nan 0.000 0.263 359 P C 0.075 177.234 177.300 -0.236 0.000 1.168 359 P CA 0.861 63.822 63.100 -0.231 0.000 0.759 359 P CB 1.471 33.030 31.700 -0.234 0.000 0.782 360 E N -0.150 119.934 120.200 -0.192 0.000 2.633 360 E HA 0.100 4.450 4.350 -0.000 0.000 0.214 360 E C -0.377 176.220 176.600 -0.006 0.000 0.898 360 E CA -0.000 56.283 56.400 -0.195 0.000 1.422 360 E CB 0.654 30.073 29.700 -0.467 0.000 1.398 360 E HN 0.324 nan 8.360 nan 0.000 0.752 361 S N 1.154 116.858 115.700 0.006 0.000 2.532 361 S HA 0.512 4.982 4.470 -0.000 0.000 0.299 361 S C -0.958 173.652 174.600 0.017 0.000 1.105 361 S CA -0.692 57.541 58.200 0.055 0.000 1.018 361 S CB 1.539 64.775 63.200 0.060 0.000 1.021 361 S HN 0.004 nan 8.310 nan 0.000 0.483 362 L N 2.345 123.582 121.223 0.025 0.000 2.307 362 L HA 0.714 5.054 4.340 -0.000 0.000 0.284 362 L C 0.078 176.955 176.870 0.012 0.000 1.023 362 L CA -0.084 54.751 54.840 -0.007 0.000 0.810 362 L CB 1.499 43.559 42.059 0.002 0.000 1.231 362 L HN 0.549 nan 8.230 nan 0.000 0.423 363 S N 1.446 117.147 115.700 0.002 0.000 2.541 363 S HA 0.904 5.374 4.470 -0.000 0.000 0.280 363 S C -0.739 173.898 174.600 0.062 0.000 1.112 363 S CA -0.792 57.416 58.200 0.013 0.000 0.925 363 S CB 2.390 65.555 63.200 -0.059 0.000 1.067 363 S HN 0.506 nan 8.310 nan 0.000 0.479 364 V N 0.213 120.169 119.914 0.071 0.000 3.078 364 V HA 0.716 4.835 4.120 -0.000 0.000 0.311 364 V C -1.174 174.938 176.094 0.029 0.000 1.138 364 V CA -1.196 61.159 62.300 0.092 0.000 1.007 364 V CB 1.952 33.855 31.823 0.134 0.000 1.045 364 V HN 0.883 nan 8.190 nan 0.000 0.432 365 Q N 1.973 121.771 119.800 -0.003 0.000 2.243 365 Q HA 0.387 4.727 4.340 -0.000 0.000 0.252 365 Q C -0.795 175.263 176.000 0.098 0.000 0.909 365 Q CA -0.450 55.292 55.803 -0.101 0.000 0.922 365 Q CB 1.398 30.038 28.738 -0.164 0.000 1.215 365 Q HN 0.770 nan 8.270 nan 0.000 0.427 366 N N 2.805 121.733 118.700 0.381 0.000 2.439 366 N HA 0.085 4.825 4.740 -0.000 0.000 0.243 366 N C -1.218 174.193 175.510 -0.165 0.000 1.088 366 N CA 0.108 53.159 53.050 0.002 0.000 0.940 366 N CB 0.458 38.750 38.487 -0.324 0.000 1.180 366 N HN 0.537 nan 8.380 nan 0.000 0.505 367 E N 1.088 121.256 120.200 -0.054 0.000 2.293 367 E HA 0.597 4.947 4.350 -0.000 0.000 0.270 367 E C -0.562 176.063 176.600 0.041 0.000 0.879 367 E CA -1.084 55.317 56.400 0.002 0.000 0.756 367 E CB 1.643 31.369 29.700 0.043 0.000 1.208 367 E HN 0.527 nan 8.360 nan 0.000 0.428 368 A N 0.000 122.876 122.820 0.094 0.000 2.254 368 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 368 A CA 0.000 52.092 52.037 0.091 0.000 0.836 368 A CB 0.000 19.070 19.000 0.116 0.000 0.831 368 A HN 0.000 nan 8.150 nan 0.000 0.486