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 1ozp_1_A DATA FIRST_RESID 3 DATA SEQUENCE ALDWRSALTA DEQRSVRALV TATTAVDGVA PVGEQVLREL GQQRTEHLLV DATA SEQUENCE AGSRPGGPII GYLNLSPPXX XGGAMAELVV HPQSRRRGIG TAMARAALAK DATA SEQUENCE TAGRNQFWAH GTLDPARATA SALGLVGVRE LIQMRRPLRD IPEPTIPDGV DATA SEQUENCE VIRTYAGTSD DAELLRVNNA AFAGHPEQGG WTAVQLAERR GEAWFDPDGL DATA SEQUENCE ILAFGDXXXX XXGRLLGFHW TKVHPDHPGL GEVYVLGVDP AAQRRGLGQM DATA SEQUENCE LTSIGIVSLA RRLXXXXXXX XXVEPAVLLY VESDNVAAVR TYQSLGFTTY DATA SEQUENCE SVDTAYAL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.552 177.584 -0.053 0.000 1.274 3 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 3 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 4 L N 2.865 124.035 121.223 -0.089 0.000 2.418 4 L HA 0.272 4.617 4.340 0.008 0.000 0.274 4 L C -0.510 176.240 176.870 -0.201 0.000 1.135 4 L CA -0.038 54.693 54.840 -0.183 0.000 0.870 4 L CB 0.421 42.318 42.059 -0.271 0.000 1.154 4 L HN 0.531 nan 8.230 nan 0.000 0.462 5 D N 3.316 123.607 120.400 -0.181 0.000 2.392 5 D HA 0.153 4.798 4.640 0.008 0.000 0.228 5 D C -0.601 175.640 176.300 -0.099 0.000 1.074 5 D CA -0.330 53.617 54.000 -0.088 0.000 0.838 5 D CB 0.952 41.745 40.800 -0.011 0.000 1.067 5 D HN 0.262 nan 8.370 nan 0.000 0.511 6 W N 2.682 124.004 121.300 0.036 0.000 2.322 6 W HA 0.068 4.733 4.660 0.009 0.000 0.328 6 W C 1.157 177.717 176.519 0.067 0.000 1.395 6 W CA -0.226 57.146 57.345 0.045 0.000 1.267 6 W CB 0.678 30.153 29.460 0.025 0.000 1.259 6 W HN -0.075 nan 8.180 nan 0.000 0.560 7 R N 1.543 122.242 120.500 0.332 0.000 2.664 7 R HA 0.273 4.618 4.340 0.008 0.000 0.286 7 R C 0.763 177.278 176.300 0.358 0.000 0.967 7 R CA -0.400 55.862 56.100 0.269 0.000 0.933 7 R CB 1.683 32.103 30.300 0.200 0.000 1.146 7 R HN 0.574 nan 8.270 nan 0.000 0.468 8 S N -0.728 115.126 115.700 0.258 0.000 2.526 8 S HA 0.375 4.850 4.470 0.008 0.000 0.220 8 S C 0.421 175.161 174.600 0.234 0.000 1.017 8 S CA 0.135 58.479 58.200 0.241 0.000 0.930 8 S CB 0.656 63.940 63.200 0.140 0.000 0.856 8 S HN 0.684 nan 8.310 nan 0.000 0.497 9 A N 0.584 123.499 122.820 0.158 0.000 2.609 9 A HA 0.776 5.101 4.320 0.008 0.000 0.291 9 A C -1.733 175.835 177.584 -0.028 0.000 1.096 9 A CA -0.844 51.230 52.037 0.061 0.000 0.684 9 A CB 0.961 19.995 19.000 0.056 0.000 1.282 9 A HN 0.359 nan 8.150 nan 0.000 0.412 10 L N 1.013 122.189 121.223 -0.079 0.000 2.401 10 L HA 0.623 4.968 4.340 0.008 0.000 0.266 10 L C 0.732 177.572 176.870 -0.050 0.000 0.991 10 L CA -0.816 53.968 54.840 -0.092 0.000 0.818 10 L CB 2.458 44.408 42.059 -0.182 0.000 1.321 10 L HN 0.994 nan 8.230 nan 0.000 0.413 11 T N -1.324 113.209 114.554 -0.035 0.000 2.726 11 T HA 0.338 4.693 4.350 0.008 0.000 0.294 11 T C 1.249 175.932 174.700 -0.029 0.000 1.013 11 T CA 0.123 62.209 62.100 -0.023 0.000 0.996 11 T CB 1.409 70.269 68.868 -0.014 0.000 1.016 11 T HN 0.672 nan 8.240 nan 0.000 0.529 12 A N 0.776 123.584 122.820 -0.020 0.000 1.933 12 A HA -0.080 4.245 4.320 0.008 0.000 0.218 12 A C 2.044 179.613 177.584 -0.025 0.000 1.175 12 A CA 1.741 53.766 52.037 -0.021 0.000 0.628 12 A CB -1.028 17.965 19.000 -0.013 0.000 0.814 12 A HN 0.904 nan 8.150 nan 0.000 0.444 13 D N -0.223 120.164 120.400 -0.021 0.000 2.117 13 D HA -0.120 4.525 4.640 0.008 0.000 0.198 13 D C 1.903 178.187 176.300 -0.028 0.000 0.982 13 D CA 1.462 55.450 54.000 -0.020 0.000 0.828 13 D CB -0.444 40.347 40.800 -0.014 0.000 0.967 13 D HN 0.655 nan 8.370 nan 0.000 0.464 14 E N 0.503 120.683 120.200 -0.032 0.000 2.110 14 E HA -0.162 4.193 4.350 0.008 0.000 0.193 14 E C 2.178 178.737 176.600 -0.069 0.000 0.988 14 E CA 0.678 57.053 56.400 -0.041 0.000 0.804 14 E CB -0.030 29.647 29.700 -0.039 0.000 0.745 14 E HN 0.384 nan 8.360 nan 0.000 0.458 15 Q N 0.368 120.124 119.800 -0.074 0.000 2.050 15 Q HA -0.116 4.229 4.340 0.008 0.000 0.202 15 Q C 2.207 178.158 176.000 -0.082 0.000 0.980 15 Q CA 1.053 56.801 55.803 -0.092 0.000 0.840 15 Q CB -0.080 28.618 28.738 -0.068 0.000 0.898 15 Q HN 0.180 nan 8.270 nan 0.000 0.424 16 R N 0.422 120.889 120.500 -0.054 0.000 2.096 16 R HA -0.110 4.235 4.340 0.008 0.000 0.235 16 R C 2.654 178.927 176.300 -0.045 0.000 1.127 16 R CA 1.562 57.637 56.100 -0.042 0.000 0.968 16 R CB -0.348 29.936 30.300 -0.026 0.000 0.861 16 R HN 0.290 nan 8.270 nan 0.000 0.440 17 S N 0.315 115.988 115.700 -0.045 0.000 2.383 17 S HA -0.066 4.409 4.470 0.008 0.000 0.227 17 S C 2.131 176.698 174.600 -0.055 0.000 1.026 17 S CA 1.051 59.231 58.200 -0.034 0.000 0.981 17 S CB -0.347 62.841 63.200 -0.020 0.000 0.818 17 S HN 0.054 nan 8.310 nan 0.000 0.472 18 V N 2.242 122.085 119.914 -0.118 0.000 2.379 18 V HA -0.054 4.071 4.120 0.008 0.000 0.245 18 V C 2.909 178.901 176.094 -0.169 0.000 1.044 18 V CA 1.866 64.033 62.300 -0.221 0.000 1.036 18 V CB -0.800 30.716 31.823 -0.511 0.000 0.664 18 V HN 0.444 nan 8.190 nan 0.000 0.453 19 R N 0.271 120.694 120.500 -0.128 0.000 2.120 19 R HA -0.105 4.240 4.340 0.008 0.000 0.234 19 R C 2.408 178.680 176.300 -0.047 0.000 1.123 19 R CA 1.392 57.442 56.100 -0.083 0.000 0.975 19 R CB -0.537 29.726 30.300 -0.061 0.000 0.866 19 R HN 0.542 nan 8.270 nan 0.000 0.446 20 A N 1.195 123.995 122.820 -0.032 0.000 1.898 20 A HA -0.147 4.178 4.320 0.008 0.000 0.216 20 A C 2.065 179.660 177.584 0.018 0.000 1.181 20 A CA 1.016 53.051 52.037 -0.002 0.000 0.620 20 A CB -0.395 18.610 19.000 0.008 0.000 0.819 20 A HN 0.255 nan 8.150 nan 0.000 0.442 21 L N -0.063 121.173 121.223 0.021 0.000 2.056 21 L HA -0.084 4.261 4.340 0.008 0.000 0.207 21 L C 2.304 179.179 176.870 0.008 0.000 1.078 21 L CA 1.913 56.788 54.840 0.058 0.000 0.749 21 L CB -0.570 41.535 42.059 0.077 0.000 0.901 21 L HN 0.130 nan 8.230 nan 0.000 0.433 22 V N -0.560 119.347 119.914 -0.013 0.000 2.295 22 V HA -0.282 3.843 4.120 0.008 0.000 0.246 22 V C 2.496 178.575 176.094 -0.025 0.000 1.049 22 V CA 2.251 64.543 62.300 -0.013 0.000 1.024 22 V CB -1.087 30.722 31.823 -0.024 0.000 0.648 22 V HN 0.545 nan 8.190 nan 0.000 0.447 23 T N 0.379 114.918 114.554 -0.025 0.000 2.746 23 T HA -0.167 4.188 4.350 0.008 0.000 0.267 23 T C 2.039 176.720 174.700 -0.030 0.000 1.039 23 T CA 1.627 63.712 62.100 -0.025 0.000 1.142 23 T CB -0.419 68.439 68.868 -0.017 0.000 0.866 23 T HN 0.570 nan 8.240 nan 0.000 0.444 24 A N 1.088 123.889 122.820 -0.031 0.000 1.933 24 A HA -0.113 4.212 4.320 0.008 0.000 0.218 24 A C 2.535 180.040 177.584 -0.131 0.000 1.175 24 A CA 1.993 53.998 52.037 -0.055 0.000 0.628 24 A CB -1.073 17.918 19.000 -0.015 0.000 0.814 24 A HN 0.473 nan 8.150 nan 0.000 0.444 25 T N -0.459 114.011 114.554 -0.140 0.000 2.857 25 T HA -0.078 4.277 4.350 0.008 0.000 0.266 25 T C 1.993 176.651 174.700 -0.070 0.000 1.048 25 T CA 1.762 63.780 62.100 -0.137 0.000 1.139 25 T CB -0.418 68.394 68.868 -0.093 0.000 0.874 25 T HN 0.544 nan 8.240 nan 0.000 0.455 26 T N 2.141 116.667 114.554 -0.046 0.000 2.746 26 T HA -0.026 4.329 4.350 0.008 0.000 0.267 26 T C 2.415 177.096 174.700 -0.031 0.000 1.039 26 T CA 1.117 63.199 62.100 -0.030 0.000 1.142 26 T CB -0.520 68.330 68.868 -0.030 0.000 0.866 26 T HN 0.419 nan 8.240 nan 0.000 0.444 27 A N 0.823 123.622 122.820 -0.036 0.000 1.940 27 A HA -0.062 4.263 4.320 0.008 0.000 0.219 27 A C 2.538 180.106 177.584 -0.026 0.000 1.176 27 A CA 1.505 53.525 52.037 -0.028 0.000 0.631 27 A CB -0.820 18.166 19.000 -0.023 0.000 0.814 27 A HN 0.388 nan 8.150 nan 0.000 0.446 28 V N -0.099 119.792 119.914 -0.039 0.000 2.379 28 V HA -0.104 4.021 4.120 0.008 0.000 0.243 28 V C 1.873 177.953 176.094 -0.023 0.000 1.035 28 V CA 1.888 64.169 62.300 -0.032 0.000 1.035 28 V CB -0.633 31.158 31.823 -0.052 0.000 0.673 28 V HN 0.428 nan 8.190 nan 0.000 0.457 29 D N 0.133 120.518 120.400 -0.025 0.000 2.277 29 D HA 0.102 4.746 4.640 0.008 0.000 0.208 29 D C 1.920 178.218 176.300 -0.003 0.000 0.962 29 D CA 1.321 55.316 54.000 -0.009 0.000 0.865 29 D CB 0.124 40.924 40.800 0.000 0.000 0.939 29 D HN 0.499 nan 8.370 nan 0.000 0.510 30 G N -0.406 108.390 108.800 -0.006 0.000 2.205 30 G HA2 -0.259 3.706 3.960 0.008 0.000 0.261 30 G HA3 -0.259 3.706 3.960 0.008 0.000 0.261 30 G C 0.217 175.122 174.900 0.009 0.000 0.980 30 G CA 0.497 45.596 45.100 -0.002 0.000 0.632 30 G HN 0.311 nan 8.290 nan 0.000 0.533 31 V N 0.260 120.182 119.914 0.014 0.000 2.760 31 V HA 0.828 4.953 4.120 0.008 0.000 0.309 31 V C 0.519 176.620 176.094 0.012 0.000 1.077 31 V CA -0.700 61.617 62.300 0.027 0.000 0.910 31 V CB 1.749 33.608 31.823 0.059 0.000 1.008 31 V HN 1.298 nan 8.190 nan 0.000 0.424 32 A N 5.993 128.801 122.820 -0.020 0.000 2.450 32 A HA 0.521 4.846 4.320 0.008 0.000 0.255 32 A C -0.832 176.744 177.584 -0.013 0.000 1.096 32 A CA -0.897 51.115 52.037 -0.040 0.000 0.778 32 A CB 0.174 19.121 19.000 -0.089 0.000 1.031 32 A HN 0.738 nan 8.150 nan 0.000 0.494 33 P HA -0.030 nan 4.420 nan 0.000 0.222 33 P C 0.379 177.841 177.300 0.271 0.000 1.153 33 P CA 1.569 64.762 63.100 0.156 0.000 0.798 33 P CB -0.290 31.485 31.700 0.125 0.000 0.796 34 V N -4.101 115.897 119.914 0.140 0.000 3.001 34 V HA 0.902 5.027 4.120 0.008 0.000 0.314 34 V C 0.185 176.225 176.094 -0.089 0.000 1.099 34 V CA -0.806 61.600 62.300 0.178 0.000 0.989 34 V CB 1.327 33.300 31.823 0.249 0.000 1.040 34 V HN 0.062 nan 8.190 nan 0.000 0.434 35 G N 0.690 109.437 108.800 -0.089 0.000 2.580 35 G HA2 0.410 4.375 3.960 0.008 0.000 0.278 35 G HA3 0.410 4.375 3.960 0.008 0.000 0.278 35 G C 0.252 175.102 174.900 -0.084 0.000 1.212 35 G CA -0.063 44.911 45.100 -0.211 0.000 0.939 35 G HN 0.924 nan 8.290 nan 0.000 0.513 36 E N -0.831 119.307 120.200 -0.104 0.000 2.150 36 E HA -0.174 4.181 4.350 0.008 0.000 0.193 36 E C 2.307 178.902 176.600 -0.008 0.000 0.985 36 E CA 1.045 57.413 56.400 -0.053 0.000 0.814 36 E CB 0.121 29.779 29.700 -0.071 0.000 0.752 36 E HN 0.489 nan 8.360 nan 0.000 0.466 37 Q N 0.781 120.581 119.800 -0.001 0.000 2.119 37 Q HA -0.100 4.245 4.340 0.008 0.000 0.201 37 Q C 2.052 178.095 176.000 0.071 0.000 0.972 37 Q CA 0.995 56.820 55.803 0.036 0.000 0.847 37 Q CB -0.114 28.648 28.738 0.040 0.000 0.903 37 Q HN 0.088 nan 8.270 nan 0.000 0.433 38 V N 0.502 120.472 119.914 0.093 0.000 2.332 38 V HA -0.277 3.848 4.120 0.008 0.000 0.248 38 V C 2.253 178.425 176.094 0.130 0.000 1.055 38 V CA 1.770 64.162 62.300 0.153 0.000 1.038 38 V CB -0.577 31.374 31.823 0.214 0.000 0.651 38 V HN 0.390 nan 8.190 nan 0.000 0.450 39 L N -0.684 120.581 121.223 0.070 0.000 2.083 39 L HA -0.164 4.181 4.340 0.008 0.000 0.209 39 L C 2.704 179.600 176.870 0.044 0.000 1.083 39 L CA 1.535 56.396 54.840 0.035 0.000 0.752 39 L CB -0.573 41.488 42.059 0.003 0.000 0.899 39 L HN 0.242 nan 8.230 nan 0.000 0.433 40 R N -0.312 120.220 120.500 0.052 0.000 2.189 40 R HA -0.097 4.248 4.340 0.008 0.000 0.223 40 R C 1.843 178.188 176.300 0.074 0.000 1.092 40 R CA 0.609 56.741 56.100 0.053 0.000 0.989 40 R CB -0.047 30.283 30.300 0.049 0.000 0.876 40 R HN 0.327 nan 8.270 nan 0.000 0.457 41 E N 0.747 121.012 120.200 0.108 0.000 2.427 41 E HA -0.054 4.301 4.350 0.008 0.000 0.196 41 E C 1.921 178.642 176.600 0.201 0.000 1.028 41 E CA 0.431 56.923 56.400 0.152 0.000 0.864 41 E CB 0.077 29.883 29.700 0.178 0.000 0.813 41 E HN 0.370 nan 8.360 nan 0.000 0.514 42 L N -0.088 121.223 121.223 0.147 0.000 2.127 42 L HA -0.104 4.241 4.340 0.008 0.000 0.211 42 L C 2.087 178.970 176.870 0.022 0.000 1.089 42 L CA 1.389 56.274 54.840 0.075 0.000 0.757 42 L CB -0.346 41.699 42.059 -0.023 0.000 0.899 42 L HN 0.121 nan 8.230 nan 0.000 0.434 43 G N -1.320 107.504 108.800 0.039 0.000 3.284 43 G HA2 0.165 4.130 3.960 0.008 0.000 0.236 43 G HA3 0.165 4.130 3.960 0.008 0.000 0.236 43 G C 0.443 175.368 174.900 0.043 0.000 1.158 43 G CA -0.243 44.871 45.100 0.024 0.000 0.774 43 G HN 0.279 nan 8.290 nan 0.000 0.545 44 Q N -0.830 119.016 119.800 0.077 0.000 2.418 44 Q HA 0.413 4.758 4.340 0.008 0.000 0.276 44 Q C -0.300 175.769 176.000 0.114 0.000 1.081 44 Q CA -0.647 55.205 55.803 0.082 0.000 0.864 44 Q CB 1.378 30.165 28.738 0.081 0.000 1.384 44 Q HN 0.167 nan 8.270 nan 0.000 0.467 45 Q N 0.293 120.150 119.800 0.095 0.000 2.206 45 Q HA 0.231 4.576 4.340 0.008 0.000 0.265 45 Q C 0.425 176.484 176.000 0.099 0.000 0.866 45 Q CA -0.077 55.792 55.803 0.109 0.000 1.073 45 Q CB 0.690 29.473 28.738 0.074 0.000 1.165 45 Q HN 0.330 nan 8.270 nan 0.000 0.465 46 R N 0.129 120.687 120.500 0.098 0.000 2.290 46 R HA 0.072 4.417 4.340 0.008 0.000 0.197 46 R C 1.010 177.335 176.300 0.041 0.000 0.913 46 R CA 0.817 56.953 56.100 0.060 0.000 1.040 46 R CB 0.394 30.724 30.300 0.050 0.000 0.992 46 R HN 0.186 nan 8.270 nan 0.000 0.500 47 T N -1.948 112.638 114.554 0.053 0.000 2.773 47 T HA 0.468 4.823 4.350 0.008 0.000 0.278 47 T C -0.642 173.993 174.700 -0.110 0.000 1.011 47 T CA -0.984 61.082 62.100 -0.055 0.000 1.014 47 T CB 2.390 71.189 68.868 -0.115 0.000 1.293 47 T HN -0.096 nan 8.240 nan 0.000 0.554 48 E N -0.121 119.953 120.200 -0.210 0.000 2.256 48 E HA 0.501 4.856 4.350 0.008 0.000 0.267 48 E C -0.898 175.622 176.600 -0.133 0.000 0.892 48 E CA -1.027 55.357 56.400 -0.027 0.000 0.775 48 E CB 1.573 31.323 29.700 0.083 0.000 1.207 48 E HN 0.631 nan 8.360 nan 0.000 0.420 49 H N 1.061 120.325 119.070 0.324 0.000 2.928 49 H HA 0.492 5.053 4.556 0.008 0.000 0.371 49 H C -0.849 174.443 175.328 -0.060 0.000 1.186 49 H CA -0.873 55.259 56.048 0.141 0.000 1.134 49 H CB 1.698 31.598 29.762 0.230 0.000 1.824 49 H HN 0.216 nan 8.280 nan 0.000 0.554 50 L N 2.571 123.694 121.223 -0.167 0.000 2.385 50 L HA 0.341 4.686 4.340 0.008 0.000 0.273 50 L C -1.163 175.655 176.870 -0.087 0.000 0.990 50 L CA -0.870 53.790 54.840 -0.299 0.000 0.821 50 L CB 1.895 43.624 42.059 -0.549 0.000 1.279 50 L HN 0.180 nan 8.230 nan 0.000 0.412 51 L N 4.156 125.378 121.223 -0.001 0.000 2.349 51 L HA 0.506 4.851 4.340 0.008 0.000 0.278 51 L C -0.405 176.474 176.870 0.016 0.000 0.996 51 L CA -0.311 54.582 54.840 0.089 0.000 0.825 51 L CB 2.050 44.177 42.059 0.113 0.000 1.243 51 L HN 0.186 nan 8.230 nan 0.000 0.412 52 V N 3.311 123.242 119.914 0.028 0.000 2.347 52 V HA 0.726 4.851 4.120 0.008 0.000 0.280 52 V C 0.535 176.639 176.094 0.017 0.000 1.021 52 V CA -0.708 61.593 62.300 0.002 0.000 0.847 52 V CB 1.212 33.032 31.823 -0.005 0.000 0.990 52 V HN 0.851 nan 8.190 nan 0.000 0.444 53 A N 4.171 126.994 122.820 0.004 0.000 2.304 53 A HA 0.783 5.108 4.320 0.008 0.000 0.271 53 A C 0.867 178.448 177.584 -0.004 0.000 1.091 53 A CA 0.275 52.313 52.037 0.003 0.000 0.812 53 A CB 0.534 19.533 19.000 -0.002 0.000 1.056 53 A HN 0.990 nan 8.150 nan 0.000 0.489 54 G N -0.421 108.373 108.800 -0.010 0.000 2.611 54 G HA2 0.378 4.342 3.960 0.008 0.000 0.273 54 G HA3 0.378 4.342 3.960 0.008 0.000 0.273 54 G C 0.934 175.823 174.900 -0.018 0.000 1.305 54 G CA 0.374 45.462 45.100 -0.020 0.000 1.010 54 G HN 0.695 nan 8.290 nan 0.000 0.509 55 S N -0.566 115.121 115.700 -0.021 0.000 2.387 55 S HA 0.035 4.509 4.470 0.008 0.000 0.226 55 S C 1.215 175.806 174.600 -0.015 0.000 1.026 55 S CA 0.764 58.954 58.200 -0.017 0.000 0.972 55 S CB -0.046 63.143 63.200 -0.019 0.000 0.814 55 S HN 0.443 nan 8.310 nan 0.000 0.477 56 R N 1.297 121.787 120.500 -0.017 0.000 2.668 56 R HA 0.430 4.775 4.340 0.008 0.000 0.279 56 R C -2.619 173.673 176.300 -0.013 0.000 0.976 56 R CA -2.023 54.068 56.100 -0.014 0.000 0.978 56 R CB 0.315 30.606 30.300 -0.015 0.000 1.133 56 R HN 0.150 nan 8.270 nan 0.000 0.484 57 P HA 0.024 nan 4.420 nan 0.000 0.272 57 P C 0.427 177.722 177.300 -0.009 0.000 1.240 57 P CA 0.132 63.227 63.100 -0.008 0.000 0.791 57 P CB 0.565 32.261 31.700 -0.006 0.000 0.978 58 G N -0.198 108.597 108.800 -0.008 0.000 2.168 58 G HA2 -0.160 3.805 3.960 0.008 0.000 0.263 58 G HA3 -0.160 3.805 3.960 0.008 0.000 0.263 58 G C 0.518 175.411 174.900 -0.011 0.000 0.977 58 G CA 0.196 45.291 45.100 -0.008 0.000 0.659 58 G HN 0.941 nan 8.290 nan 0.000 0.533 59 G N -0.108 108.685 108.800 -0.013 0.000 2.531 59 G HA2 0.779 4.744 3.960 0.008 0.000 0.313 59 G HA3 0.779 4.744 3.960 0.008 0.000 0.313 59 G C -1.162 173.729 174.900 -0.015 0.000 1.238 59 G CA -0.289 44.800 45.100 -0.017 0.000 0.994 59 G HN 0.384 nan 8.290 nan 0.000 0.493 60 P HA 0.370 nan 4.420 nan 0.000 0.276 60 P C -0.066 177.232 177.300 -0.004 0.000 1.261 60 P CA -0.423 62.670 63.100 -0.010 0.000 0.800 60 P CB 1.208 32.900 31.700 -0.014 0.000 1.066 61 I N -1.577 119.003 120.570 0.017 0.000 2.713 61 I HA 0.300 4.475 4.170 0.008 0.000 0.300 61 I C 1.264 177.413 176.117 0.053 0.000 1.009 61 I CA -0.596 60.724 61.300 0.034 0.000 1.305 61 I CB 0.572 38.603 38.000 0.053 0.000 1.430 61 I HN 0.371 nan 8.210 nan 0.000 0.546 62 I N -0.058 120.546 120.570 0.056 0.000 4.139 62 I HA 0.616 4.791 4.170 0.008 0.000 0.335 62 I C 0.651 176.834 176.117 0.111 0.000 1.327 62 I CA -0.177 61.171 61.300 0.080 0.000 1.112 62 I CB 0.357 38.375 38.000 0.030 0.000 1.058 62 I HN 0.712 nan 8.210 nan 0.000 0.396 63 G N 0.439 109.302 108.800 0.104 0.000 2.733 63 G HA2 0.552 4.517 3.960 0.008 0.000 0.297 63 G HA3 0.552 4.517 3.960 0.008 0.000 0.297 63 G C -2.474 172.527 174.900 0.170 0.000 1.422 63 G CA -0.463 44.703 45.100 0.110 0.000 0.942 63 G HN 0.119 nan 8.290 nan 0.000 0.510 64 Y N 0.906 121.229 120.300 0.039 0.000 2.482 64 Y HA 0.723 5.278 4.550 0.007 0.000 0.334 64 Y C -1.869 174.077 175.900 0.076 0.000 1.091 64 Y CA -1.105 57.026 58.100 0.053 0.000 1.027 64 Y CB 1.977 40.480 38.460 0.072 0.000 1.306 64 Y HN 0.708 nan 8.280 nan 0.000 0.446 65 L N 6.707 127.396 121.223 -0.890 0.000 2.431 65 L HA 0.584 4.929 4.340 0.008 0.000 0.266 65 L C -1.715 174.670 176.870 -0.808 0.000 0.978 65 L CA -0.533 53.941 54.840 -0.609 0.000 0.822 65 L CB 1.741 43.661 42.059 -0.230 0.000 1.310 65 L HN 0.829 nan 8.230 nan 0.000 0.409 66 N N 4.264 122.737 118.700 -0.380 0.000 2.321 66 N HA 0.428 5.173 4.740 0.008 0.000 0.299 66 N C -1.938 173.566 175.510 -0.009 0.000 1.048 66 N CA -0.515 52.453 53.050 -0.137 0.000 0.836 66 N CB 2.218 40.785 38.487 0.134 0.000 1.269 66 N HN 0.586 nan 8.380 nan 0.000 0.486 67 L N 2.408 123.623 121.223 -0.013 0.000 2.343 67 L HA 0.456 4.801 4.340 0.008 0.000 0.278 67 L C -0.946 175.883 176.870 -0.068 0.000 0.996 67 L CA -0.254 54.575 54.840 -0.019 0.000 0.831 67 L CB 1.440 43.490 42.059 -0.015 0.000 1.232 67 L HN 0.380 nan 8.230 nan 0.000 0.413 68 S N 6.395 122.069 115.700 -0.043 0.000 2.451 68 S HA 0.637 5.112 4.470 0.008 0.000 0.301 68 S C -2.488 172.083 174.600 -0.048 0.000 1.116 68 S CA -1.051 57.132 58.200 -0.029 0.000 1.093 68 S CB 1.287 64.502 63.200 0.025 0.000 1.017 68 S HN 0.484 nan 8.310 nan 0.000 0.482 69 P HA 0.262 nan 4.420 nan 0.000 0.270 69 P C -2.299 174.978 177.300 -0.040 0.000 1.223 69 P CA -0.962 62.103 63.100 -0.058 0.000 0.785 69 P CB -0.554 31.117 31.700 -0.048 0.000 0.923 75 G N -0.767 107.975 108.800 -0.096 0.000 2.528 75 G HA2 0.714 4.679 3.960 0.008 0.000 0.289 75 G HA3 0.714 4.679 3.960 0.008 0.000 0.289 75 G C 0.606 175.428 174.900 -0.131 0.000 1.192 75 G CA 0.741 45.770 45.100 -0.118 0.000 0.921 75 G HN 1.561 nan 8.290 nan 0.000 0.512 76 A N -0.130 122.601 122.820 -0.148 0.000 2.366 76 A HA 0.572 4.897 4.320 0.008 0.000 0.250 76 A C 0.079 177.550 177.584 -0.188 0.000 1.099 76 A CA 0.105 52.053 52.037 -0.147 0.000 0.794 76 A CB 0.665 19.565 19.000 -0.167 0.000 1.056 76 A HN 0.735 nan 8.150 nan 0.000 0.499 77 M N 0.544 120.055 119.600 -0.149 0.000 2.253 77 M HA 0.635 5.120 4.480 0.008 0.000 0.314 77 M C -0.424 175.809 176.300 -0.111 0.000 1.019 77 M CA -0.588 54.613 55.300 -0.166 0.000 0.932 77 M CB 1.355 33.923 32.600 -0.053 0.000 1.606 77 M HN 0.957 nan 8.290 nan 0.000 0.430 78 A N 4.270 126.980 122.820 -0.183 0.000 2.324 78 A HA 0.855 5.179 4.320 0.008 0.000 0.330 78 A C -0.995 176.691 177.584 0.170 0.000 1.165 78 A CA -0.550 51.463 52.037 -0.040 0.000 0.813 78 A CB 0.888 19.792 19.000 -0.159 0.000 1.197 78 A HN 0.796 nan 8.150 nan 0.000 0.484 79 E N 0.839 121.170 120.200 0.219 0.000 2.272 79 E HA 0.612 4.967 4.350 0.008 0.000 0.269 79 E C -1.326 175.409 176.600 0.225 0.000 0.877 79 E CA -0.543 56.037 56.400 0.300 0.000 0.755 79 E CB 2.381 32.292 29.700 0.353 0.000 1.192 79 E HN 0.689 nan 8.360 nan 0.000 0.422 80 L N -0.754 120.609 121.223 0.233 0.000 2.479 80 L HA 0.892 5.237 4.340 0.008 0.000 0.255 80 L C -1.393 175.578 176.870 0.168 0.000 1.026 80 L CA -1.049 53.883 54.840 0.153 0.000 0.842 80 L CB 2.147 44.272 42.059 0.109 0.000 1.444 80 L HN 0.377 nan 8.230 nan 0.000 0.409 81 V N 1.362 121.370 119.914 0.156 0.000 2.891 81 V HA 0.730 4.854 4.120 0.008 0.000 0.304 81 V C -1.526 174.636 176.094 0.114 0.000 1.171 81 V CA -0.260 62.123 62.300 0.139 0.000 0.943 81 V CB 2.423 34.349 31.823 0.171 0.000 1.037 81 V HN 0.702 nan 8.190 nan 0.000 0.427 82 V N 5.887 125.847 119.914 0.077 0.000 2.555 82 V HA 0.475 4.600 4.120 0.008 0.000 0.302 82 V C 0.026 176.171 176.094 0.085 0.000 1.038 82 V CA -0.715 61.634 62.300 0.081 0.000 0.887 82 V CB 1.612 33.465 31.823 0.050 0.000 0.991 82 V HN 1.014 nan 8.190 nan 0.000 0.434 83 H N 6.491 125.583 119.070 0.037 0.000 3.001 83 H HA 0.040 4.601 4.556 0.008 0.000 0.334 83 H C -1.826 173.514 175.328 0.020 0.000 1.034 83 H CA -0.866 55.199 56.048 0.029 0.000 1.420 83 H CB 1.768 31.544 29.762 0.022 0.000 1.405 83 H HN 0.357 nan 8.280 nan 0.000 0.593 84 P HA -0.179 nan 4.420 nan 0.000 0.217 84 P C 1.201 178.601 177.300 0.167 0.000 1.148 84 P CA 1.339 64.447 63.100 0.012 0.000 0.834 84 P CB 0.327 31.976 31.700 -0.085 0.000 0.783 85 Q N -1.507 118.550 119.800 0.429 0.000 2.451 85 Q HA 0.103 4.447 4.340 0.008 0.000 0.206 85 Q C 1.077 177.140 176.000 0.106 0.000 0.947 85 Q CA 0.932 56.861 55.803 0.209 0.000 0.937 85 Q CB -0.168 28.636 28.738 0.109 0.000 1.025 85 Q HN 0.250 nan 8.270 nan 0.000 0.511 86 S N -0.160 115.619 115.700 0.131 0.000 2.650 86 S HA 0.232 4.707 4.470 0.008 0.000 0.240 86 S C 0.400 175.030 174.600 0.051 0.000 1.007 86 S CA -0.317 57.921 58.200 0.064 0.000 0.984 86 S CB 0.822 64.057 63.200 0.058 0.000 0.910 86 S HN 0.186 nan 8.310 nan 0.000 0.509 87 R N 1.517 122.049 120.500 0.053 0.000 2.649 87 R HA 0.364 4.709 4.340 0.008 0.000 0.270 87 R C 0.243 176.550 176.300 0.012 0.000 1.105 87 R CA -0.488 55.629 56.100 0.027 0.000 1.193 87 R CB 0.204 30.518 30.300 0.024 0.000 1.120 87 R HN -0.042 nan 8.270 nan 0.000 0.561 88 R N 0.410 120.910 120.500 -0.001 0.000 3.641 88 R HA -0.202 4.143 4.340 0.008 0.000 0.286 88 R C -0.193 176.102 176.300 -0.008 0.000 1.153 88 R CA 0.950 57.045 56.100 -0.008 0.000 0.775 88 R CB -1.628 28.668 30.300 -0.006 0.000 1.215 88 R HN 0.701 nan 8.270 nan 0.000 0.474 89 R N -0.814 119.681 120.500 -0.007 0.000 2.572 89 R HA 0.223 4.568 4.340 0.008 0.000 0.370 89 R C 1.173 177.465 176.300 -0.013 0.000 1.005 89 R CA 0.460 56.555 56.100 -0.008 0.000 1.146 89 R CB 0.990 31.288 30.300 -0.004 0.000 1.390 89 R HN 0.391 nan 8.270 nan 0.000 0.553 90 G N 1.166 109.955 108.800 -0.019 0.000 2.176 90 G HA2 -0.298 3.667 3.960 0.008 0.000 0.253 90 G HA3 -0.298 3.667 3.960 0.008 0.000 0.253 90 G C 0.823 175.707 174.900 -0.027 0.000 0.979 90 G CA 0.342 45.427 45.100 -0.025 0.000 0.641 90 G HN 0.279 nan 8.290 nan 0.000 0.530 91 I N 0.974 121.532 120.570 -0.021 0.000 2.202 91 I HA -0.010 4.165 4.170 0.008 0.000 0.242 91 I C 3.001 179.099 176.117 -0.031 0.000 1.091 91 I CA 1.651 62.938 61.300 -0.021 0.000 1.368 91 I CB -0.584 37.412 38.000 -0.005 0.000 1.058 91 I HN 0.252 nan 8.210 nan 0.000 0.410 92 G N 0.274 109.053 108.800 -0.034 0.000 2.418 92 G HA2 -0.227 3.738 3.960 0.008 0.000 0.217 92 G HA3 -0.227 3.738 3.960 0.008 0.000 0.217 92 G C 1.671 176.523 174.900 -0.081 0.000 1.158 92 G CA 1.403 46.471 45.100 -0.054 0.000 0.771 92 G HN 0.261 nan 8.290 nan 0.000 0.545 93 T N 1.566 116.073 114.554 -0.077 0.000 2.720 93 T HA -0.032 4.323 4.350 0.008 0.000 0.268 93 T C 2.807 177.478 174.700 -0.049 0.000 1.037 93 T CA 1.664 63.716 62.100 -0.080 0.000 1.144 93 T CB -0.374 68.455 68.868 -0.063 0.000 0.864 93 T HN 0.379 nan 8.240 nan 0.000 0.444 94 A N 1.256 124.054 122.820 -0.037 0.000 1.902 94 A HA -0.032 4.293 4.320 0.008 0.000 0.217 94 A C 2.341 179.913 177.584 -0.021 0.000 1.181 94 A CA 1.467 53.489 52.037 -0.024 0.000 0.623 94 A CB -0.608 18.373 19.000 -0.031 0.000 0.818 94 A HN 0.465 nan 8.150 nan 0.000 0.443 95 M N -0.641 118.937 119.600 -0.037 0.000 2.132 95 M HA -0.104 4.381 4.480 0.008 0.000 0.263 95 M C 2.553 178.895 176.300 0.070 0.000 1.065 95 M CA 1.337 56.614 55.300 -0.039 0.000 1.122 95 M CB -0.472 32.091 32.600 -0.062 0.000 1.365 95 M HN 0.481 nan 8.290 nan 0.000 0.411 96 A N 0.760 123.608 122.820 0.046 0.000 1.877 96 A HA -0.147 4.178 4.320 0.008 0.000 0.216 96 A C 2.168 179.888 177.584 0.227 0.000 1.186 96 A CA 1.503 53.610 52.037 0.116 0.000 0.620 96 A CB -0.608 18.224 19.000 -0.280 0.000 0.822 96 A HN 0.418 nan 8.150 nan 0.000 0.443 97 R N -0.496 120.065 120.500 0.102 0.000 2.096 97 R HA -0.075 4.270 4.340 0.008 0.000 0.235 97 R C 2.429 178.824 176.300 0.158 0.000 1.127 97 R CA 1.136 57.303 56.100 0.111 0.000 0.968 97 R CB -0.454 29.877 30.300 0.053 0.000 0.861 97 R HN 0.520 nan 8.270 nan 0.000 0.440 98 A N 1.236 124.157 122.820 0.168 0.000 1.933 98 A HA -0.108 4.217 4.320 0.008 0.000 0.218 98 A C 2.360 180.209 177.584 0.442 0.000 1.175 98 A CA 1.656 53.851 52.037 0.263 0.000 0.628 98 A CB -0.574 18.525 19.000 0.165 0.000 0.814 98 A HN 0.394 nan 8.150 nan 0.000 0.444 99 A N -0.282 122.805 122.820 0.445 0.000 1.898 99 A HA -0.007 4.318 4.320 0.008 0.000 0.216 99 A C 2.161 179.834 177.584 0.149 0.000 1.181 99 A CA 1.435 53.695 52.037 0.373 0.000 0.620 99 A CB -0.586 18.599 19.000 0.309 0.000 0.819 99 A HN 0.461 nan 8.150 nan 0.000 0.442 100 L N -0.772 120.566 121.223 0.192 0.000 2.083 100 L HA -0.190 4.155 4.340 0.008 0.000 0.209 100 L C 3.090 179.997 176.870 0.061 0.000 1.083 100 L CA 1.030 55.935 54.840 0.108 0.000 0.752 100 L CB -0.513 41.639 42.059 0.155 0.000 0.899 100 L HN 0.443 nan 8.230 nan 0.000 0.433 101 A N 0.054 122.928 122.820 0.091 0.000 1.902 101 A HA -0.253 4.072 4.320 0.008 0.000 0.217 101 A C 2.395 179.990 177.584 0.018 0.000 1.181 101 A CA 1.919 53.992 52.037 0.060 0.000 0.623 101 A CB -0.444 18.610 19.000 0.089 0.000 0.818 101 A HN 0.324 nan 8.150 nan 0.000 0.443 102 K N -0.340 120.066 120.400 0.009 0.000 2.097 102 K HA -0.137 4.188 4.320 0.008 0.000 0.206 102 K C 1.497 177.998 176.600 -0.164 0.000 1.049 102 K CA 1.809 58.017 56.287 -0.131 0.000 0.933 102 K CB -0.207 32.089 32.500 -0.339 0.000 0.717 102 K HN 0.598 nan 8.250 nan 0.000 0.442 103 T N -2.744 111.732 114.554 -0.130 0.000 3.186 103 T HA 0.406 4.761 4.350 0.008 0.000 0.257 103 T C 0.507 175.154 174.700 -0.088 0.000 1.029 103 T CA 0.262 62.281 62.100 -0.134 0.000 0.916 103 T CB 0.390 69.161 68.868 -0.161 0.000 1.041 103 T HN 0.285 nan 8.240 nan 0.000 0.562 104 A N 0.223 123.007 122.820 -0.059 0.000 2.860 104 A HA 0.110 4.435 4.320 0.008 0.000 0.267 104 A C 1.837 179.402 177.584 -0.031 0.000 1.421 104 A CA 1.026 53.039 52.037 -0.040 0.000 0.831 104 A CB -2.311 16.661 19.000 -0.046 0.000 1.041 104 A HN 2.205 nan 8.150 nan 0.000 0.623 105 G N -2.161 106.625 108.800 -0.024 0.000 2.162 105 G HA2 -0.357 3.608 3.960 0.008 0.000 0.260 105 G HA3 -0.357 3.608 3.960 0.008 0.000 0.260 105 G C 0.767 175.646 174.900 -0.035 0.000 0.976 105 G CA 1.152 46.246 45.100 -0.009 0.000 0.655 105 G HN 1.054 nan 8.290 nan 0.000 0.533 106 R N 0.526 120.985 120.500 -0.068 0.000 2.189 106 R HA 0.051 4.396 4.340 0.008 0.000 0.203 106 R C 1.431 177.646 176.300 -0.141 0.000 1.012 106 R CA 0.490 56.535 56.100 -0.090 0.000 1.015 106 R CB -0.171 30.076 30.300 -0.088 0.000 0.938 106 R HN 0.738 nan 8.270 nan 0.000 0.472 107 N N 1.893 120.476 118.700 -0.195 0.000 2.415 107 N HA -0.054 4.691 4.740 0.008 0.000 0.248 107 N C -0.550 174.724 175.510 -0.393 0.000 1.271 107 N CA 0.282 53.149 53.050 -0.305 0.000 0.913 107 N CB 0.937 39.193 38.487 -0.386 0.000 1.129 107 N HN 0.031 nan 8.380 nan 0.000 0.444 108 Q N -0.203 119.339 119.800 -0.431 0.000 2.252 108 Q HA 0.520 4.865 4.340 0.008 0.000 0.256 108 Q C -1.193 174.451 176.000 -0.593 0.000 1.020 108 Q CA -0.620 54.937 55.803 -0.410 0.000 0.913 108 Q CB 1.414 29.927 28.738 -0.375 0.000 1.286 108 Q HN 0.544 nan 8.270 nan 0.000 0.480 109 F N -0.153 119.704 119.950 -0.154 0.000 2.547 109 F HA 0.361 4.894 4.527 0.010 0.000 0.316 109 F C -0.959 174.782 175.800 -0.099 0.000 1.121 109 F CA -0.630 57.333 58.000 -0.063 0.000 0.911 109 F CB 1.141 40.171 39.000 0.050 0.000 1.179 109 F HN 0.436 nan 8.300 nan 0.000 0.443 110 W N 2.286 123.670 121.300 0.141 0.000 2.316 110 W HA 0.657 5.320 4.660 0.006 0.000 0.321 110 W C -0.429 176.045 176.519 -0.076 0.000 1.203 110 W CA -0.681 56.628 57.345 -0.061 0.000 1.214 110 W CB 1.601 30.900 29.460 -0.269 0.000 1.169 110 W HN 0.560 nan 8.180 nan 0.000 0.561 111 A N 4.029 127.029 122.820 0.299 0.000 2.360 111 A HA 0.329 4.654 4.320 0.008 0.000 0.309 111 A C -0.997 176.639 177.584 0.087 0.000 1.311 111 A CA -0.707 51.461 52.037 0.218 0.000 0.805 111 A CB 0.064 19.292 19.000 0.380 0.000 1.144 111 A HN 0.633 nan 8.150 nan 0.000 0.486 112 H N 1.278 120.459 119.070 0.185 0.000 2.848 112 H HA 0.286 4.846 4.556 0.007 0.000 0.317 112 H C 1.523 176.902 175.328 0.085 0.000 1.046 112 H CA 1.589 57.685 56.048 0.079 0.000 1.470 112 H CB 1.027 30.803 29.762 0.024 0.000 1.483 112 H HN 1.268 nan 8.280 nan 0.000 0.548 113 G N 3.003 111.908 108.800 0.175 0.000 2.212 113 G HA2 -0.382 3.583 3.960 0.008 0.000 0.266 113 G HA3 -0.382 3.583 3.960 0.008 0.000 0.266 113 G C 0.590 175.552 174.900 0.105 0.000 0.978 113 G CA 0.403 45.574 45.100 0.119 0.000 0.632 113 G HN 0.799 nan 8.290 nan 0.000 0.537 114 T N 0.242 114.877 114.554 0.136 0.000 3.626 114 T HA -0.215 4.140 4.350 0.008 0.000 0.393 114 T C 0.721 175.492 174.700 0.119 0.000 0.765 114 T CA 1.189 63.382 62.100 0.155 0.000 2.006 114 T CB -1.206 67.738 68.868 0.126 0.000 1.739 114 T HN 0.874 nan 8.240 nan 0.000 0.720 115 L N 0.626 121.913 121.223 0.106 0.000 2.466 115 L HA 0.266 4.611 4.340 0.008 0.000 0.257 115 L C 1.850 178.751 176.870 0.052 0.000 1.189 115 L CA -0.844 54.036 54.840 0.066 0.000 0.813 115 L CB 0.383 42.476 42.059 0.056 0.000 1.118 115 L HN 0.115 nan 8.230 nan 0.000 0.471 116 D N 0.893 121.312 120.400 0.030 0.000 2.116 116 D HA -0.143 4.502 4.640 0.008 0.000 0.193 116 D C -0.516 175.785 176.300 0.001 0.000 0.998 116 D CA 1.704 55.714 54.000 0.017 0.000 0.836 116 D CB -1.146 39.659 40.800 0.008 0.000 0.951 116 D HN 0.426 nan 8.370 nan 0.000 0.449 117 P HA -0.113 nan 4.420 nan 0.000 0.215 117 P C 1.288 178.561 177.300 -0.045 0.000 1.157 117 P CA 2.116 65.204 63.100 -0.020 0.000 0.868 117 P CB -0.098 31.597 31.700 -0.009 0.000 0.788 118 A N -0.039 122.767 122.820 -0.023 0.000 1.883 118 A HA -0.247 4.078 4.320 0.008 0.000 0.217 118 A C 2.266 179.750 177.584 -0.167 0.000 1.186 118 A CA 1.649 53.648 52.037 -0.063 0.000 0.624 118 A CB -1.087 17.950 19.000 0.062 0.000 0.822 118 A HN 0.056 nan 8.150 nan 0.000 0.444 119 R N -0.649 119.816 120.500 -0.059 0.000 2.083 119 R HA -0.131 4.214 4.340 0.008 0.000 0.237 119 R C 2.509 178.717 176.300 -0.155 0.000 1.137 119 R CA 1.342 57.393 56.100 -0.081 0.000 0.951 119 R CB -0.585 29.744 30.300 0.048 0.000 0.851 119 R HN 0.530 nan 8.270 nan 0.000 0.434 120 A N 0.547 123.306 122.820 -0.101 0.000 1.902 120 A HA -0.137 4.188 4.320 0.008 0.000 0.217 120 A C 2.214 179.715 177.584 -0.138 0.000 1.181 120 A CA 1.907 53.887 52.037 -0.095 0.000 0.623 120 A CB -0.740 18.223 19.000 -0.061 0.000 0.818 120 A HN 0.287 nan 8.150 nan 0.000 0.443 121 T N 0.257 114.710 114.554 -0.170 0.000 2.821 121 T HA 0.028 4.383 4.350 0.008 0.000 0.267 121 T C 2.194 176.725 174.700 -0.281 0.000 1.046 121 T CA 1.386 63.366 62.100 -0.199 0.000 1.139 121 T CB -0.386 68.363 68.868 -0.198 0.000 0.871 121 T HN 0.587 nan 8.240 nan 0.000 0.454 122 A N 1.142 123.711 122.820 -0.418 0.000 1.877 122 A HA -0.087 4.238 4.320 0.008 0.000 0.216 122 A C 2.572 179.981 177.584 -0.291 0.000 1.186 122 A CA 2.043 53.759 52.037 -0.536 0.000 0.620 122 A CB -1.125 17.174 19.000 -1.168 0.000 0.822 122 A HN 0.445 nan 8.150 nan 0.000 0.443 123 S N -0.324 115.245 115.700 -0.218 0.000 2.370 123 S HA -0.092 4.383 4.470 0.008 0.000 0.226 123 S C 2.148 176.691 174.600 -0.096 0.000 1.033 123 S CA 1.708 59.839 58.200 -0.115 0.000 1.011 123 S CB -0.480 62.673 63.200 -0.079 0.000 0.852 123 S HN 0.845 nan 8.310 nan 0.000 0.457 124 A N 0.773 123.527 122.820 -0.110 0.000 1.969 124 A HA 0.172 4.497 4.320 0.008 0.000 0.218 124 A C 1.997 179.530 177.584 -0.084 0.000 1.169 124 A CA 1.009 52.995 52.037 -0.085 0.000 0.635 124 A CB -0.509 18.440 19.000 -0.085 0.000 0.810 124 A HN 0.583 nan 8.150 nan 0.000 0.445 125 L N -0.991 120.163 121.223 -0.114 0.000 2.591 125 L HA 0.176 4.520 4.340 0.008 0.000 0.228 125 L C 1.560 178.394 176.870 -0.059 0.000 1.133 125 L CA 0.447 55.229 54.840 -0.096 0.000 0.880 125 L CB -0.216 41.753 42.059 -0.151 0.000 1.033 125 L HN 0.573 nan 8.230 nan 0.000 0.450 126 G N 0.725 109.492 108.800 -0.055 0.000 2.179 126 G HA2 -0.278 3.687 3.960 0.008 0.000 0.257 126 G HA3 -0.278 3.687 3.960 0.008 0.000 0.257 126 G C 0.136 175.034 174.900 -0.003 0.000 1.010 126 G CA 0.135 45.221 45.100 -0.024 0.000 0.736 126 G HN 0.277 nan 8.290 nan 0.000 0.513 127 L N -0.654 120.559 121.223 -0.017 0.000 2.387 127 L HA 0.840 5.185 4.340 0.008 0.000 0.266 127 L C 0.839 177.764 176.870 0.091 0.000 1.059 127 L CA -1.299 53.568 54.840 0.045 0.000 0.801 127 L CB 1.628 43.714 42.059 0.045 0.000 1.223 127 L HN 0.226 nan 8.230 nan 0.000 0.456 128 V N -2.252 117.763 119.914 0.168 0.000 3.040 128 V HA 0.770 4.895 4.120 0.008 0.000 0.312 128 V C 0.124 176.363 176.094 0.241 0.000 1.115 128 V CA -0.821 61.599 62.300 0.199 0.000 0.998 128 V CB 1.379 33.258 31.823 0.092 0.000 1.042 128 V HN 0.774 nan 8.190 nan 0.000 0.433 129 G N 0.266 109.157 108.800 0.151 0.000 2.378 129 G HA2 0.473 4.438 3.960 0.008 0.000 0.255 129 G HA3 0.473 4.438 3.960 0.008 0.000 0.255 129 G C 0.533 175.376 174.900 -0.094 0.000 1.270 129 G CA 0.287 45.297 45.100 -0.151 0.000 0.876 129 G HN 1.849 nan 8.290 nan 0.000 0.521 130 V N -0.417 119.413 119.914 -0.140 0.000 3.604 130 V HA 0.528 4.653 4.120 0.008 0.000 0.277 130 V C 0.727 176.753 176.094 -0.114 0.000 1.399 130 V CA -0.168 62.071 62.300 -0.102 0.000 1.034 130 V CB -0.352 31.414 31.823 -0.095 0.000 0.824 130 V HN 0.555 nan 8.190 nan 0.000 0.439 131 R N 0.241 120.651 120.500 -0.150 0.000 2.604 131 R HA 0.653 4.998 4.340 0.008 0.000 0.270 131 R C -1.402 174.872 176.300 -0.043 0.000 1.052 131 R CA -0.369 55.677 56.100 -0.090 0.000 0.902 131 R CB 2.688 32.917 30.300 -0.117 0.000 1.233 131 R HN 0.391 nan 8.270 nan 0.000 0.455 132 E N 2.263 122.485 120.200 0.036 0.000 2.241 132 E HA 0.246 4.601 4.350 0.008 0.000 0.263 132 E C -1.496 175.186 176.600 0.138 0.000 0.882 132 E CA -0.865 55.584 56.400 0.081 0.000 0.769 132 E CB 2.349 32.072 29.700 0.038 0.000 1.185 132 E HN 0.116 nan 8.360 nan 0.000 0.415 133 L N 5.283 126.624 121.223 0.198 0.000 2.276 133 L HA 0.467 4.812 4.340 0.008 0.000 0.286 133 L C -1.184 175.776 176.870 0.150 0.000 1.024 133 L CA -0.229 54.714 54.840 0.172 0.000 0.826 133 L CB 0.643 42.786 42.059 0.141 0.000 1.211 133 L HN 0.501 nan 8.230 nan 0.000 0.422 134 I N 4.493 125.146 120.570 0.138 0.000 2.342 134 I HA 0.280 4.455 4.170 0.008 0.000 0.291 134 I C 0.108 176.301 176.117 0.127 0.000 1.010 134 I CA -0.362 61.013 61.300 0.126 0.000 1.308 134 I CB 1.286 39.343 38.000 0.096 0.000 1.400 134 I HN 0.626 nan 8.210 nan 0.000 0.488 135 Q N 7.565 127.452 119.800 0.144 0.000 2.296 135 Q HA 0.491 4.836 4.340 0.008 0.000 0.257 135 Q C -1.167 174.859 176.000 0.044 0.000 0.942 135 Q CA -0.493 55.327 55.803 0.029 0.000 0.939 135 Q CB 1.072 29.890 28.738 0.134 0.000 1.198 135 Q HN 0.614 nan 8.270 nan 0.000 0.429 136 M N 3.201 122.764 119.600 -0.063 0.000 2.508 136 M HA 0.588 5.072 4.480 0.008 0.000 0.327 136 M C -0.449 175.921 176.300 0.117 0.000 1.160 136 M CA -0.591 54.749 55.300 0.067 0.000 0.980 136 M CB 2.175 34.795 32.600 0.032 0.000 1.693 136 M HN 0.501 nan 8.290 nan 0.000 0.452 137 R N 0.841 121.470 120.500 0.215 0.000 2.836 137 R HA 0.795 5.140 4.340 0.008 0.000 0.269 137 R C -1.299 174.992 176.300 -0.015 0.000 1.010 137 R CA -1.140 55.030 56.100 0.116 0.000 0.930 137 R CB 2.963 33.195 30.300 -0.114 0.000 1.218 137 R HN 0.779 nan 8.270 nan 0.000 0.473 138 R N -0.564 119.761 120.500 -0.292 0.000 2.680 138 R HA 0.503 4.848 4.340 0.008 0.000 0.269 138 R C -3.127 173.007 176.300 -0.277 0.000 1.026 138 R CA -1.858 53.996 56.100 -0.410 0.000 0.889 138 R CB 0.978 30.778 30.300 -0.833 0.000 1.241 138 R HN 0.249 nan 8.270 nan 0.000 0.463 139 P HA 0.116 nan 4.420 nan 0.000 0.272 139 P C -0.049 177.174 177.300 -0.128 0.000 1.230 139 P CA -0.508 62.518 63.100 -0.123 0.000 0.788 139 P CB 0.544 32.193 31.700 -0.085 0.000 0.949 140 L N 0.375 121.548 121.223 -0.084 0.000 2.645 140 L HA 0.144 4.489 4.340 0.008 0.000 0.234 140 L C 1.125 177.965 176.870 -0.049 0.000 1.165 140 L CA 0.509 55.311 54.840 -0.064 0.000 0.944 140 L CB -0.497 41.537 42.059 -0.042 0.000 1.149 140 L HN 0.287 nan 8.230 nan 0.000 0.446 141 R N -0.587 119.880 120.500 -0.055 0.000 2.873 141 R HA 0.249 4.594 4.340 0.008 0.000 0.264 141 R C -0.352 175.921 176.300 -0.045 0.000 1.026 141 R CA -0.952 55.124 56.100 -0.040 0.000 1.002 141 R CB 1.048 31.329 30.300 -0.033 0.000 1.174 141 R HN 0.019 nan 8.270 nan 0.000 0.488 142 D N 1.535 121.916 120.400 -0.031 0.000 2.704 142 D HA -0.188 4.457 4.640 0.008 0.000 0.232 142 D C 0.001 176.279 176.300 -0.037 0.000 1.183 142 D CA 1.113 55.096 54.000 -0.029 0.000 0.647 142 D CB -1.320 39.463 40.800 -0.028 0.000 1.013 142 D HN 0.416 nan 8.370 nan 0.000 0.415 143 I N -3.237 117.314 120.570 -0.033 0.000 2.834 143 I HA 0.565 4.740 4.170 0.008 0.000 0.305 143 I C -1.777 174.332 176.117 -0.012 0.000 1.008 143 I CA -1.789 59.490 61.300 -0.035 0.000 1.273 143 I CB 0.340 38.324 38.000 -0.028 0.000 1.432 143 I HN -0.295 nan 8.210 nan 0.000 0.557 144 P HA 0.259 nan 4.420 nan 0.000 0.274 144 P C -1.347 175.969 177.300 0.027 0.000 1.256 144 P CA -0.374 62.737 63.100 0.018 0.000 0.795 144 P CB 0.409 32.131 31.700 0.037 0.000 1.038 145 E N 1.169 121.386 120.200 0.028 0.000 2.158 145 E HA 0.328 4.683 4.350 0.008 0.000 0.271 145 E C -2.165 174.458 176.600 0.037 0.000 0.911 145 E CA -1.845 54.573 56.400 0.030 0.000 0.767 145 E CB 0.786 30.500 29.700 0.022 0.000 1.120 145 E HN 0.391 nan 8.360 nan 0.000 0.405 146 P HA 0.108 nan 4.420 nan 0.000 0.278 146 P C -0.799 176.523 177.300 0.037 0.000 1.238 146 P CA -0.457 62.671 63.100 0.046 0.000 0.794 146 P CB 0.737 32.471 31.700 0.058 0.000 0.955 147 T N 2.786 117.360 114.554 0.033 0.000 2.770 147 T HA 0.462 4.817 4.350 0.008 0.000 0.297 147 T C 0.491 175.208 174.700 0.028 0.000 0.997 147 T CA -0.382 61.734 62.100 0.027 0.000 0.949 147 T CB 0.072 68.952 68.868 0.020 0.000 0.941 147 T HN 0.231 nan 8.240 nan 0.000 0.457 148 I N 5.395 125.983 120.570 0.030 0.000 2.297 148 I HA 0.275 4.450 4.170 0.008 0.000 0.291 148 I C -1.947 174.187 176.117 0.028 0.000 1.033 148 I CA -2.238 59.082 61.300 0.033 0.000 1.253 148 I CB 0.815 38.838 38.000 0.039 0.000 1.396 148 I HN 0.351 nan 8.210 nan 0.000 0.476 149 P HA 0.162 nan 4.420 nan 0.000 0.275 149 P C -0.541 176.774 177.300 0.025 0.000 1.227 149 P CA -0.356 62.757 63.100 0.021 0.000 0.781 149 P CB 0.648 32.358 31.700 0.017 0.000 0.906 150 D N 0.703 121.117 120.400 0.022 0.000 2.360 150 D HA 0.343 4.988 4.640 0.008 0.000 0.242 150 D C 1.395 177.712 176.300 0.027 0.000 1.184 150 D CA 1.171 55.186 54.000 0.025 0.000 0.930 150 D CB 0.570 41.383 40.800 0.021 0.000 1.161 150 D HN 0.636 nan 8.370 nan 0.000 0.447 151 G N -0.114 108.705 108.800 0.032 0.000 2.176 151 G HA2 -0.155 3.810 3.960 0.008 0.000 0.232 151 G HA3 -0.155 3.810 3.960 0.008 0.000 0.232 151 G C -0.197 174.733 174.900 0.051 0.000 0.986 151 G CA 0.243 45.364 45.100 0.037 0.000 0.643 151 G HN 0.508 nan 8.290 nan 0.000 0.522 152 V N 0.690 120.636 119.914 0.055 0.000 2.709 152 V HA 0.775 4.900 4.120 0.008 0.000 0.308 152 V C 0.155 176.300 176.094 0.084 0.000 1.062 152 V CA -0.316 62.028 62.300 0.073 0.000 0.901 152 V CB 2.164 34.022 31.823 0.058 0.000 1.003 152 V HN 1.119 nan 8.190 nan 0.000 0.425 153 V N 2.827 122.814 119.914 0.122 0.000 2.789 153 V HA 0.705 4.830 4.120 0.008 0.000 0.311 153 V C -0.881 175.312 176.094 0.166 0.000 1.073 153 V CA -0.756 61.615 62.300 0.119 0.000 0.921 153 V CB 2.160 34.043 31.823 0.101 0.000 1.009 153 V HN 0.571 nan 8.190 nan 0.000 0.426 154 I N 4.208 124.858 120.570 0.133 0.000 2.412 154 I HA 0.794 4.969 4.170 0.008 0.000 0.296 154 I C 0.182 176.389 176.117 0.149 0.000 0.987 154 I CA -0.280 61.109 61.300 0.148 0.000 1.180 154 I CB 1.711 39.775 38.000 0.106 0.000 1.340 154 I HN 1.098 nan 8.210 nan 0.000 0.455 155 R N 2.090 122.704 120.500 0.189 0.000 2.733 155 R HA 0.668 5.013 4.340 0.008 0.000 0.272 155 R C -0.849 175.549 176.300 0.164 0.000 1.029 155 R CA -0.822 55.368 56.100 0.150 0.000 0.888 155 R CB 1.249 31.626 30.300 0.128 0.000 1.251 155 R HN 0.547 nan 8.270 nan 0.000 0.464 156 T N -1.844 112.782 114.554 0.120 0.000 2.847 156 T HA 0.218 4.573 4.350 0.008 0.000 0.279 156 T C -0.128 174.677 174.700 0.174 0.000 0.984 156 T CA -0.614 61.564 62.100 0.131 0.000 0.988 156 T CB 0.569 69.487 68.868 0.084 0.000 1.040 156 T HN 0.460 nan 8.240 nan 0.000 0.528 157 Y N 0.942 121.255 120.300 0.022 0.000 2.717 157 Y HA 0.329 4.882 4.550 0.005 0.000 0.330 157 Y C 0.876 176.790 175.900 0.022 0.000 1.217 157 Y CA -0.283 57.827 58.100 0.016 0.000 1.506 157 Y CB 0.072 38.505 38.460 -0.046 0.000 1.268 157 Y HN 0.808 nan 8.280 nan 0.000 0.561 158 A N 4.743 127.296 122.820 -0.446 0.000 2.465 158 A HA 0.588 4.913 4.320 0.008 0.000 0.255 158 A C 1.040 178.292 177.584 -0.554 0.000 1.274 158 A CA 0.479 52.295 52.037 -0.369 0.000 0.920 158 A CB -0.962 17.919 19.000 -0.197 0.000 1.033 158 A HN 1.702 nan 8.150 nan 0.000 0.516 159 G N -0.723 107.327 108.800 -1.251 0.000 2.472 159 G HA2 -0.105 3.860 3.960 0.008 0.000 0.205 159 G HA3 -0.105 3.860 3.960 0.008 0.000 0.205 159 G C 0.863 175.439 174.900 -0.539 0.000 1.270 159 G CA 0.322 44.928 45.100 -0.823 0.000 0.974 159 G HN 1.069 nan 8.290 nan 0.000 0.542 160 T N -1.526 112.929 114.554 -0.164 0.000 2.897 160 T HA -0.066 4.289 4.350 0.008 0.000 0.271 160 T C 2.461 177.129 174.700 -0.053 0.000 1.084 160 T CA 2.586 64.661 62.100 -0.042 0.000 1.123 160 T CB -0.306 68.554 68.868 -0.013 0.000 0.865 160 T HN 1.620 nan 8.240 nan 0.000 0.496 161 S N 1.370 117.007 115.700 -0.106 0.000 2.400 161 S HA -0.160 4.315 4.470 0.008 0.000 0.232 161 S C 1.550 176.133 174.600 -0.028 0.000 1.025 161 S CA 1.393 59.551 58.200 -0.070 0.000 0.993 161 S CB -0.643 62.498 63.200 -0.098 0.000 0.808 161 S HN 0.538 nan 8.310 nan 0.000 0.478 162 D N 0.542 120.914 120.400 -0.047 0.000 2.339 162 D HA 0.080 4.725 4.640 0.008 0.000 0.217 162 D C 1.036 177.425 176.300 0.150 0.000 1.050 162 D CA 0.196 54.251 54.000 0.090 0.000 0.856 162 D CB -0.214 40.667 40.800 0.136 0.000 0.922 162 D HN 0.389 nan 8.370 nan 0.000 0.518 163 D N 0.954 121.432 120.400 0.129 0.000 2.144 163 D HA -0.103 4.542 4.640 0.008 0.000 0.199 163 D C 2.082 178.430 176.300 0.080 0.000 0.984 163 D CA 0.971 55.045 54.000 0.122 0.000 0.834 163 D CB -0.090 40.770 40.800 0.100 0.000 0.955 163 D HN 0.125 nan 8.370 nan 0.000 0.465 164 A N 1.118 123.981 122.820 0.072 0.000 1.877 164 A HA -0.196 4.128 4.320 0.008 0.000 0.216 164 A C 2.092 179.718 177.584 0.070 0.000 1.186 164 A CA 1.376 53.452 52.037 0.065 0.000 0.620 164 A CB -0.375 18.659 19.000 0.057 0.000 0.822 164 A HN 0.031 nan 8.150 nan 0.000 0.443 165 E N -0.552 119.699 120.200 0.086 0.000 2.072 165 E HA -0.161 4.194 4.350 0.008 0.000 0.191 165 E C 2.015 178.637 176.600 0.037 0.000 0.985 165 E CA 1.183 57.634 56.400 0.085 0.000 0.801 165 E CB -0.531 29.259 29.700 0.148 0.000 0.750 165 E HN 0.502 nan 8.360 nan 0.000 0.452 166 L N 0.819 122.044 121.223 0.003 0.000 2.042 166 L HA -0.165 4.180 4.340 0.008 0.000 0.210 166 L C 2.261 179.070 176.870 -0.101 0.000 1.076 166 L CA 1.473 56.228 54.840 -0.141 0.000 0.749 166 L CB -0.492 41.451 42.059 -0.193 0.000 0.893 166 L HN 0.068 nan 8.230 nan 0.000 0.432 167 L N -0.967 120.263 121.223 0.011 0.000 2.093 167 L HA -0.158 4.187 4.340 0.008 0.000 0.208 167 L C 2.766 179.688 176.870 0.086 0.000 1.085 167 L CA 1.333 56.220 54.840 0.079 0.000 0.755 167 L CB -0.579 41.548 42.059 0.113 0.000 0.904 167 L HN 0.295 nan 8.230 nan 0.000 0.435 168 R N 0.137 120.681 120.500 0.073 0.000 2.080 168 R HA -0.166 4.178 4.340 0.008 0.000 0.236 168 R C 2.231 178.587 176.300 0.093 0.000 1.137 168 R CA 1.917 58.064 56.100 0.078 0.000 0.943 168 R CB -0.303 30.038 30.300 0.068 0.000 0.846 168 R HN 0.128 nan 8.270 nan 0.000 0.431 169 V N 1.566 121.542 119.914 0.103 0.000 2.295 169 V HA -0.251 3.874 4.120 0.008 0.000 0.246 169 V C 2.143 178.393 176.094 0.259 0.000 1.049 169 V CA 2.172 64.569 62.300 0.161 0.000 1.024 169 V CB -0.877 31.065 31.823 0.198 0.000 0.648 169 V HN 0.522 nan 8.190 nan 0.000 0.447 170 N N 0.973 119.855 118.700 0.302 0.000 2.036 170 N HA -0.215 4.530 4.740 0.008 0.000 0.195 170 N C 1.554 177.217 175.510 0.254 0.000 1.037 170 N CA 2.068 55.340 53.050 0.369 0.000 0.855 170 N CB -0.259 38.275 38.487 0.079 0.000 1.033 170 N HN 0.439 nan 8.380 nan 0.000 0.423 171 N N -0.171 118.617 118.700 0.148 0.000 2.309 171 N HA -0.022 4.722 4.740 0.008 0.000 0.182 171 N C 1.326 176.908 175.510 0.119 0.000 1.018 171 N CA 1.021 54.148 53.050 0.129 0.000 0.876 171 N CB -0.444 38.114 38.487 0.119 0.000 0.972 171 N HN 0.425 nan 8.380 nan 0.000 0.434 172 A N 0.840 123.721 122.820 0.101 0.000 1.874 172 A HA 0.191 4.516 4.320 0.008 0.000 0.214 172 A C 2.329 179.924 177.584 0.019 0.000 1.189 172 A CA 1.498 53.568 52.037 0.056 0.000 0.615 172 A CB -0.824 18.202 19.000 0.045 0.000 0.830 172 A HN 0.255 nan 8.150 nan 0.000 0.443 173 A N -1.192 121.630 122.820 0.003 0.000 1.902 173 A HA 0.015 4.340 4.320 0.008 0.000 0.217 173 A C 1.423 178.839 177.584 -0.279 0.000 1.181 173 A CA 1.270 53.203 52.037 -0.174 0.000 0.623 173 A CB -0.616 18.212 19.000 -0.286 0.000 0.818 173 A HN 0.469 nan 8.150 nan 0.000 0.443 174 F N 0.257 120.179 119.950 -0.046 0.000 2.730 174 F HA 0.482 5.014 4.527 0.009 0.000 0.295 174 F C 1.172 176.982 175.800 0.016 0.000 1.143 174 F CA -0.282 57.692 58.000 -0.044 0.000 1.367 174 F CB -0.154 38.730 39.000 -0.195 0.000 0.970 174 F HN 0.194 nan 8.300 nan 0.000 0.514 175 A N 0.211 123.106 122.820 0.125 0.000 2.524 175 A HA 0.409 4.734 4.320 0.008 0.000 0.250 175 A C 1.529 179.181 177.584 0.113 0.000 1.078 175 A CA 0.791 52.893 52.037 0.108 0.000 0.761 175 A CB -0.602 18.434 19.000 0.060 0.000 1.012 175 A HN 0.996 nan 8.150 nan 0.000 0.500 176 G N 0.974 109.848 108.800 0.124 0.000 2.179 176 G HA2 -0.239 3.726 3.960 0.008 0.000 0.260 176 G HA3 -0.239 3.726 3.960 0.008 0.000 0.260 176 G C 0.295 175.285 174.900 0.151 0.000 0.977 176 G CA 0.499 45.664 45.100 0.109 0.000 0.641 176 G HN 1.435 nan 8.290 nan 0.000 0.533 177 H N 1.737 120.872 119.070 0.108 0.000 2.742 177 H HA 0.371 4.932 4.556 0.008 0.000 0.302 177 H C -0.713 174.670 175.328 0.092 0.000 1.069 177 H CA -1.235 54.888 56.048 0.124 0.000 1.446 177 H CB 1.373 31.278 29.762 0.238 0.000 1.462 177 H HN 0.062 nan 8.280 nan 0.000 0.499 178 P HA -0.216 nan 4.420 nan 0.000 0.216 178 P C 0.803 178.273 177.300 0.284 0.000 1.167 178 P CA 1.713 64.902 63.100 0.148 0.000 0.914 178 P CB 0.524 32.225 31.700 0.002 0.000 0.793 179 E N -1.938 118.551 120.200 0.481 0.000 2.372 179 E HA -0.005 4.350 4.350 0.008 0.000 0.201 179 E C 1.871 178.593 176.600 0.203 0.000 0.938 179 E CA 0.432 57.032 56.400 0.334 0.000 0.944 179 E CB -0.404 29.467 29.700 0.285 0.000 0.937 179 E HN 0.217 nan 8.360 nan 0.000 0.495 180 Q N 1.286 120.899 119.800 -0.312 0.000 2.402 180 Q HA 0.150 4.495 4.340 0.008 0.000 0.206 180 Q C 0.672 176.198 176.000 -0.790 0.000 0.919 180 Q CA 0.452 55.673 55.803 -0.970 0.000 0.923 180 Q CB 0.332 27.848 28.738 -2.037 0.000 1.048 180 Q HN 0.180 nan 8.270 nan 0.000 0.515 181 G N -1.455 107.237 108.800 -0.181 0.000 2.547 181 G HA2 0.419 4.384 3.960 0.008 0.000 0.291 181 G HA3 0.419 4.384 3.960 0.008 0.000 0.291 181 G C 0.220 175.221 174.900 0.168 0.000 1.211 181 G CA -0.329 44.786 45.100 0.025 0.000 0.950 181 G HN 0.506 nan 8.290 nan 0.000 0.504 182 G N -1.451 107.456 108.800 0.178 0.000 2.305 182 G HA2 -0.239 3.726 3.960 0.008 0.000 0.287 182 G HA3 -0.239 3.726 3.960 0.008 0.000 0.287 182 G C 0.241 175.344 174.900 0.339 0.000 1.036 182 G CA 0.402 45.632 45.100 0.216 0.000 0.887 182 G HN 0.456 nan 8.290 nan 0.000 0.505 183 W N 0.014 121.329 121.300 0.025 0.000 2.129 183 W HA 0.643 5.308 4.660 0.009 0.000 0.349 183 W C 1.144 177.675 176.519 0.019 0.000 1.279 183 W CA 0.260 57.613 57.345 0.014 0.000 1.306 183 W CB 0.810 30.275 29.460 0.008 0.000 1.140 183 W HN 0.636 nan 8.180 nan 0.000 0.613 184 T N -2.439 112.187 114.554 0.119 0.000 2.804 184 T HA 0.614 4.969 4.350 0.008 0.000 0.290 184 T C 0.672 175.374 174.700 0.003 0.000 1.099 184 T CA -0.189 61.945 62.100 0.057 0.000 1.011 184 T CB 1.222 70.097 68.868 0.011 0.000 1.291 184 T HN 0.422 nan 8.240 nan 0.000 0.523 185 A N 0.141 122.961 122.820 0.001 0.000 2.076 185 A HA 0.078 4.403 4.320 0.008 0.000 0.220 185 A C 2.199 179.740 177.584 -0.072 0.000 1.160 185 A CA 1.634 53.660 52.037 -0.018 0.000 0.653 185 A CB -1.252 17.743 19.000 -0.008 0.000 0.801 185 A HN 0.712 nan 8.150 nan 0.000 0.455 186 V N -0.647 119.207 119.914 -0.099 0.000 2.358 186 V HA -0.287 3.838 4.120 0.008 0.000 0.246 186 V C 2.667 178.627 176.094 -0.224 0.000 1.047 186 V CA 2.358 64.576 62.300 -0.136 0.000 1.035 186 V CB -0.666 31.085 31.823 -0.119 0.000 0.658 186 V HN 0.618 nan 8.190 nan 0.000 0.452 187 Q N -0.424 119.158 119.800 -0.364 0.000 2.119 187 Q HA -0.074 4.271 4.340 0.008 0.000 0.201 187 Q C 2.161 177.903 176.000 -0.430 0.000 0.972 187 Q CA 1.489 56.909 55.803 -0.639 0.000 0.847 187 Q CB -0.299 27.529 28.738 -1.518 0.000 0.903 187 Q HN 0.537 nan 8.270 nan 0.000 0.433 188 L N -0.283 120.816 121.223 -0.207 0.000 2.017 188 L HA -0.177 4.168 4.340 0.008 0.000 0.208 188 L C 2.373 179.170 176.870 -0.121 0.000 1.073 188 L CA 1.123 55.946 54.840 -0.028 0.000 0.745 188 L CB -0.754 41.309 42.059 0.008 0.000 0.894 188 L HN 0.243 nan 8.230 nan 0.000 0.432 189 A N -0.065 122.672 122.820 -0.138 0.000 1.972 189 A HA -0.217 4.108 4.320 0.008 0.000 0.219 189 A C 2.144 179.626 177.584 -0.170 0.000 1.169 189 A CA 1.649 53.596 52.037 -0.151 0.000 0.635 189 A CB -0.424 18.511 19.000 -0.110 0.000 0.810 189 A HN 0.490 nan 8.150 nan 0.000 0.446 190 E N -0.496 119.606 120.200 -0.163 0.000 2.106 190 E HA -0.176 4.179 4.350 0.008 0.000 0.192 190 E C 2.287 178.800 176.600 -0.146 0.000 0.984 190 E CA 1.113 57.428 56.400 -0.142 0.000 0.806 190 E CB -0.160 29.456 29.700 -0.141 0.000 0.750 190 E HN 0.589 nan 8.360 nan 0.000 0.458 191 R N 0.544 120.957 120.500 -0.145 0.000 2.090 191 R HA 0.036 4.381 4.340 0.008 0.000 0.228 191 R C 2.282 178.308 176.300 -0.455 0.000 1.110 191 R CA 0.660 56.666 56.100 -0.157 0.000 0.973 191 R CB -0.095 30.238 30.300 0.054 0.000 0.869 191 R HN 0.036 nan 8.270 nan 0.000 0.440 192 R N 0.067 120.220 120.500 -0.579 0.000 2.237 192 R HA -0.030 4.315 4.340 0.008 0.000 0.219 192 R C 2.041 178.063 176.300 -0.463 0.000 1.080 192 R CA 1.073 56.581 56.100 -0.987 0.000 0.995 192 R CB -0.132 29.643 30.300 -0.876 0.000 0.875 192 R HN 0.291 nan 8.270 nan 0.000 0.462 193 G N 0.745 109.356 108.800 -0.314 0.000 2.712 193 G HA2 -0.093 3.872 3.960 0.008 0.000 0.212 193 G HA3 -0.093 3.872 3.960 0.008 0.000 0.212 193 G C 0.199 174.989 174.900 -0.184 0.000 1.142 193 G CA -0.147 44.839 45.100 -0.190 0.000 0.789 193 G HN 0.251 nan 8.290 nan 0.000 0.535 194 E N -0.087 119.937 120.200 -0.294 0.000 2.343 194 E HA 0.418 4.773 4.350 0.008 0.000 0.269 194 E C 1.177 177.575 176.600 -0.336 0.000 1.047 194 E CA -0.133 56.089 56.400 -0.296 0.000 0.874 194 E CB 1.480 30.952 29.700 -0.380 0.000 1.033 194 E HN 0.060 nan 8.360 nan 0.000 0.409 195 A N 4.090 126.807 122.820 -0.170 0.000 2.070 195 A HA -0.144 4.180 4.320 0.008 0.000 0.220 195 A C 1.671 179.190 177.584 -0.109 0.000 1.159 195 A CA 1.069 53.039 52.037 -0.111 0.000 0.656 195 A CB -0.629 18.338 19.000 -0.055 0.000 0.800 195 A HN 0.906 nan 8.150 nan 0.000 0.453 196 W N -2.102 119.118 121.300 -0.132 0.000 2.678 196 W HA 0.152 4.815 4.660 0.006 0.000 0.256 196 W C 0.372 176.880 176.519 -0.019 0.000 1.280 196 W CA -0.496 56.757 57.345 -0.154 0.000 1.345 196 W CB -1.047 28.245 29.460 -0.279 0.000 1.118 196 W HN 0.205 nan 8.180 nan 0.000 0.629 197 F N 4.326 123.759 119.950 -0.862 0.000 2.607 197 F HA 0.117 4.653 4.527 0.015 0.000 0.374 197 F C -0.192 175.518 175.800 -0.151 0.000 1.104 197 F CA 0.442 58.051 58.000 -0.651 0.000 1.296 197 F CB 0.400 39.020 39.000 -0.633 0.000 1.085 197 F HN -0.197 nan 8.300 nan 0.000 0.584 198 D N 8.098 127.910 120.400 -0.980 0.000 2.602 198 D HA 0.253 4.898 4.640 0.008 0.000 0.245 198 D C -2.071 173.628 176.300 -1.001 0.000 1.325 198 D CA -1.961 51.613 54.000 -0.711 0.000 0.952 198 D CB 2.077 42.730 40.800 -0.245 0.000 1.317 198 D HN 0.232 nan 8.370 nan 0.000 0.577 199 P HA -0.081 nan 4.420 nan 0.000 0.219 199 P C 0.447 177.679 177.300 -0.115 0.000 1.146 199 P CA 0.717 63.607 63.100 -0.350 0.000 0.808 199 P CB 0.600 32.378 31.700 0.130 0.000 0.779 200 D N -0.333 119.993 120.400 -0.122 0.000 2.363 200 D HA 0.011 4.656 4.640 0.008 0.000 0.220 200 D C 1.989 178.264 176.300 -0.042 0.000 0.994 200 D CA 0.765 54.737 54.000 -0.046 0.000 0.890 200 D CB -0.510 40.270 40.800 -0.034 0.000 0.906 200 D HN 0.267 nan 8.370 nan 0.000 0.530 201 G N 0.183 108.936 108.800 -0.079 0.000 3.042 201 G HA2 0.060 4.025 3.960 0.008 0.000 0.212 201 G HA3 0.060 4.025 3.960 0.008 0.000 0.212 201 G C 0.424 175.345 174.900 0.035 0.000 1.166 201 G CA -0.149 44.949 45.100 -0.003 0.000 0.767 201 G HN 0.124 nan 8.290 nan 0.000 0.546 202 L N 1.755 122.945 121.223 -0.055 0.000 2.264 202 L HA 0.577 4.921 4.340 0.008 0.000 0.287 202 L C -0.547 176.341 176.870 0.030 0.000 1.039 202 L CA -1.198 53.575 54.840 -0.110 0.000 0.829 202 L CB 0.660 42.399 42.059 -0.533 0.000 1.211 202 L HN -0.065 nan 8.230 nan 0.000 0.427 203 I N 5.845 126.474 120.570 0.098 0.000 2.353 203 I HA 0.355 4.530 4.170 0.008 0.000 0.293 203 I C -0.492 175.731 176.117 0.178 0.000 0.992 203 I CA -0.403 60.975 61.300 0.131 0.000 1.268 203 I CB 1.105 39.175 38.000 0.116 0.000 1.387 203 I HN 0.455 nan 8.210 nan 0.000 0.478 204 L N 5.844 127.163 121.223 0.159 0.000 2.365 204 L HA 0.791 5.136 4.340 0.008 0.000 0.273 204 L C -0.320 176.584 176.870 0.056 0.000 1.000 204 L CA -0.785 54.106 54.840 0.085 0.000 0.819 204 L CB 1.928 44.046 42.059 0.098 0.000 1.284 204 L HN 0.624 nan 8.230 nan 0.000 0.418 205 A N 2.703 125.476 122.820 -0.078 0.000 2.331 205 A HA 0.870 5.195 4.320 0.008 0.000 0.320 205 A C -1.288 176.200 177.584 -0.159 0.000 1.138 205 A CA -0.266 51.767 52.037 -0.006 0.000 0.790 205 A CB 0.738 19.749 19.000 0.018 0.000 1.206 205 A HN 0.513 nan 8.150 nan 0.000 0.470 206 F N 0.851 120.838 119.950 0.061 0.000 2.561 206 F HA 0.620 5.151 4.527 0.006 0.000 0.321 206 F C 1.098 176.920 175.800 0.038 0.000 1.065 206 F CA -0.331 57.698 58.000 0.050 0.000 0.934 206 F CB 2.187 41.212 39.000 0.042 0.000 1.215 206 F HN 0.733 nan 8.300 nan 0.000 0.471 207 G N 0.630 109.575 108.800 0.242 0.000 2.569 207 G HA2 0.412 4.377 3.960 0.008 0.000 0.249 207 G HA3 0.412 4.377 3.960 0.008 0.000 0.249 207 G C -1.447 173.531 174.900 0.129 0.000 1.216 207 G CA 0.077 45.261 45.100 0.141 0.000 0.845 207 G HN 0.579 nan 8.290 nan 0.000 0.568 216 R N -0.223 120.413 120.500 0.226 0.000 2.531 216 R HA 0.423 4.768 4.340 0.008 0.000 0.273 216 R C 0.028 176.490 176.300 0.270 0.000 1.070 216 R CA -0.744 55.496 56.100 0.234 0.000 1.112 216 R CB 1.221 31.593 30.300 0.121 0.000 1.049 216 R HN 0.439 nan 8.270 nan 0.000 0.508 217 L N 3.322 124.615 121.223 0.116 0.000 2.410 217 L HA 0.045 4.390 4.340 0.008 0.000 0.273 217 L C 0.437 177.222 176.870 -0.142 0.000 1.152 217 L CA 0.771 55.393 54.840 -0.362 0.000 0.855 217 L CB 0.640 42.492 42.059 -0.346 0.000 1.129 217 L HN 0.661 nan 8.230 nan 0.000 0.463 218 L N 4.271 125.392 121.223 -0.170 0.000 2.470 218 L HA 0.486 4.831 4.340 0.008 0.000 0.219 218 L C 0.967 177.807 176.870 -0.051 0.000 1.071 218 L CA 0.385 55.188 54.840 -0.062 0.000 0.850 218 L CB -0.229 41.809 42.059 -0.036 0.000 1.040 218 L HN 0.817 nan 8.230 nan 0.000 0.475 219 G N -0.076 108.689 108.800 -0.058 0.000 2.466 219 G HA2 0.457 4.422 3.960 0.008 0.000 0.291 219 G HA3 0.457 4.422 3.960 0.008 0.000 0.291 219 G C -1.988 172.967 174.900 0.092 0.000 1.460 219 G CA -0.464 44.631 45.100 -0.009 0.000 0.791 219 G HN -0.049 nan 8.290 nan 0.000 0.505 220 F N -1.224 118.727 119.950 0.002 0.000 2.668 220 F HA 0.831 5.365 4.527 0.012 0.000 0.309 220 F C -1.127 174.786 175.800 0.189 0.000 1.117 220 F CA -1.248 56.788 58.000 0.060 0.000 0.951 220 F CB 1.909 40.928 39.000 0.031 0.000 1.323 220 F HN 0.747 nan 8.300 nan 0.000 0.451 221 H N 2.233 121.439 119.070 0.227 0.000 2.906 221 H HA 0.209 4.769 4.556 0.007 0.000 0.324 221 H C -1.984 173.589 175.328 0.409 0.000 0.973 221 H CA -0.718 55.454 56.048 0.207 0.000 1.321 221 H CB 0.952 30.797 29.762 0.138 0.000 1.535 221 H HN 0.825 nan 8.280 nan 0.000 0.518 222 W N 7.389 129.013 121.300 0.540 0.000 2.342 222 W HA 0.181 4.841 4.660 0.001 0.000 0.310 222 W C -0.373 176.340 176.519 0.324 0.000 1.128 222 W CA -0.584 57.022 57.345 0.434 0.000 1.322 222 W CB 0.774 30.599 29.460 0.607 0.000 1.251 222 W HN 0.644 nan 8.180 nan 0.000 0.439 223 T N 2.303 117.123 114.554 0.444 0.000 2.927 223 T HA 0.630 4.985 4.350 0.008 0.000 0.281 223 T C -0.753 174.095 174.700 0.247 0.000 0.998 223 T CA -0.791 61.427 62.100 0.196 0.000 1.019 223 T CB 2.559 71.407 68.868 -0.034 0.000 1.061 223 T HN 0.459 nan 8.240 nan 0.000 0.518 224 K N 1.060 121.492 120.400 0.053 0.000 2.553 224 K HA 0.567 4.892 4.320 0.008 0.000 0.250 224 K C -2.131 174.426 176.600 -0.071 0.000 0.953 224 K CA -0.852 55.379 56.287 -0.094 0.000 0.800 224 K CB 2.156 34.232 32.500 -0.708 0.000 1.243 224 K HN 0.531 nan 8.250 nan 0.000 0.435 225 V N 4.370 124.298 119.914 0.023 0.000 2.409 225 V HA 0.271 4.396 4.120 0.008 0.000 0.291 225 V C -0.493 175.630 176.094 0.048 0.000 1.020 225 V CA -0.832 61.486 62.300 0.029 0.000 0.848 225 V CB 1.152 33.006 31.823 0.051 0.000 0.990 225 V HN 0.751 nan 8.190 nan 0.000 0.430 226 H N 7.415 126.439 119.070 -0.077 0.000 2.527 226 H HA 0.335 4.895 4.556 0.008 0.000 0.321 226 H C -1.983 173.356 175.328 0.018 0.000 1.087 226 H CA -1.990 54.017 56.048 -0.067 0.000 1.337 226 H CB 2.420 32.015 29.762 -0.278 0.000 1.440 226 H HN 0.343 nan 8.280 nan 0.000 0.490 227 P HA -0.107 nan 4.420 nan 0.000 0.219 227 P C 0.401 177.872 177.300 0.285 0.000 1.146 227 P CA 1.097 64.280 63.100 0.139 0.000 0.808 227 P CB 0.446 32.169 31.700 0.037 0.000 0.779 228 D N -2.583 118.175 120.400 0.597 0.000 2.339 228 D HA 0.014 4.658 4.640 0.008 0.000 0.217 228 D C 0.227 176.748 176.300 0.369 0.000 1.050 228 D CA 0.451 54.669 54.000 0.362 0.000 0.856 228 D CB -0.219 40.753 40.800 0.287 0.000 0.922 228 D HN 0.405 nan 8.370 nan 0.000 0.518 229 H N 0.650 119.763 119.070 0.072 0.000 2.448 229 H HA 0.241 4.802 4.556 0.009 0.000 0.237 229 H C -2.362 172.977 175.328 0.019 0.000 1.391 229 H CA -1.782 54.265 56.048 -0.001 0.000 1.477 229 H CB 1.084 30.814 29.762 -0.053 0.000 1.520 229 H HN -0.098 nan 8.280 nan 0.000 0.502 230 P HA -0.032 nan 4.420 nan 0.000 0.267 230 P C 1.157 178.482 177.300 0.042 0.000 1.200 230 P CA 0.949 64.089 63.100 0.067 0.000 0.772 230 P CB 0.656 32.381 31.700 0.042 0.000 0.855 231 G N 0.860 109.678 108.800 0.031 0.000 2.168 231 G HA2 -0.243 3.722 3.960 0.008 0.000 0.263 231 G HA3 -0.243 3.722 3.960 0.008 0.000 0.263 231 G C -0.238 174.665 174.900 0.005 0.000 0.977 231 G CA -0.065 45.042 45.100 0.012 0.000 0.659 231 G HN 0.454 nan 8.290 nan 0.000 0.533 232 L N -0.021 121.215 121.223 0.022 0.000 2.365 232 L HA 0.771 5.116 4.340 0.008 0.000 0.273 232 L C 0.666 177.540 176.870 0.007 0.000 1.000 232 L CA -0.541 54.302 54.840 0.004 0.000 0.819 232 L CB 2.212 44.282 42.059 0.019 0.000 1.284 232 L HN 0.197 nan 8.230 nan 0.000 0.418 233 G N 0.975 109.770 108.800 -0.008 0.000 2.498 233 G HA2 0.614 4.579 3.960 0.008 0.000 0.312 233 G HA3 0.614 4.579 3.960 0.008 0.000 0.312 233 G C -1.745 173.149 174.900 -0.011 0.000 1.230 233 G CA -0.261 44.839 45.100 -0.001 0.000 0.968 233 G HN 0.572 nan 8.290 nan 0.000 0.481 234 E N 0.328 120.520 120.200 -0.013 0.000 2.266 234 E HA 0.453 4.808 4.350 0.008 0.000 0.268 234 E C -1.104 175.545 176.600 0.081 0.000 0.879 234 E CA -0.721 55.669 56.400 -0.016 0.000 0.762 234 E CB 2.510 32.174 29.700 -0.060 0.000 1.199 234 E HN 0.190 nan 8.360 nan 0.000 0.422 235 V N 5.964 125.922 119.914 0.073 0.000 2.338 235 V HA -0.005 4.120 4.120 0.008 0.000 0.255 235 V C 0.307 176.491 176.094 0.150 0.000 1.082 235 V CA 0.107 62.540 62.300 0.222 0.000 0.951 235 V CB -0.198 31.575 31.823 -0.083 0.000 1.102 235 V HN 0.735 nan 8.190 nan 0.000 0.489 236 Y N 5.974 126.328 120.300 0.089 0.000 2.206 236 Y HA 0.173 4.726 4.550 0.006 0.000 0.292 236 Y C 0.726 176.652 175.900 0.044 0.000 1.123 236 Y CA 1.007 59.088 58.100 -0.031 0.000 1.142 236 Y CB 0.678 39.015 38.460 -0.206 0.000 1.006 236 Y HN 0.333 nan 8.280 nan 0.000 0.518 237 V N 1.837 121.877 119.914 0.209 0.000 2.711 237 V HA 0.323 4.448 4.120 0.008 0.000 0.304 237 V C -1.639 174.591 176.094 0.227 0.000 1.097 237 V CA -0.938 61.447 62.300 0.142 0.000 0.906 237 V CB 1.708 33.630 31.823 0.165 0.000 1.015 237 V HN 0.071 nan 8.190 nan 0.000 0.427 238 L N 3.871 125.118 121.223 0.039 0.000 2.356 238 L HA 1.031 5.376 4.340 0.008 0.000 0.277 238 L C 0.064 176.733 176.870 -0.335 0.000 0.996 238 L CA 0.229 54.949 54.840 -0.199 0.000 0.822 238 L CB 1.809 43.773 42.059 -0.158 0.000 1.256 238 L HN 0.824 nan 8.230 nan 0.000 0.413 239 G N 3.874 112.224 108.800 -0.751 0.000 2.753 239 G HA2 0.611 4.576 3.960 0.008 0.000 0.297 239 G HA3 0.611 4.576 3.960 0.008 0.000 0.297 239 G C -2.134 172.491 174.900 -0.457 0.000 1.430 239 G CA -0.468 44.277 45.100 -0.592 0.000 1.040 239 G HN 0.488 nan 8.290 nan 0.000 0.530 240 V N 1.923 121.665 119.914 -0.287 0.000 2.540 240 V HA 0.348 4.472 4.120 0.008 0.000 0.302 240 V C -0.399 175.626 176.094 -0.115 0.000 1.035 240 V CA -0.890 61.309 62.300 -0.168 0.000 0.873 240 V CB 1.834 33.562 31.823 -0.158 0.000 0.992 240 V HN 0.839 nan 8.190 nan 0.000 0.428 241 D N 6.162 126.533 120.400 -0.048 0.000 2.493 241 D HA 0.076 4.721 4.640 0.008 0.000 0.240 241 D C -1.544 174.727 176.300 -0.049 0.000 1.142 241 D CA -1.358 52.627 54.000 -0.025 0.000 0.872 241 D CB 1.855 42.655 40.800 0.000 0.000 1.173 241 D HN 0.200 nan 8.370 nan 0.000 0.467 242 P HA -0.149 nan 4.420 nan 0.000 0.217 242 P C 0.736 178.013 177.300 -0.038 0.000 1.148 242 P CA 1.774 64.841 63.100 -0.056 0.000 0.834 242 P CB 0.080 31.752 31.700 -0.047 0.000 0.783 243 A N -1.008 121.798 122.820 -0.022 0.000 2.216 243 A HA 0.163 4.488 4.320 0.008 0.000 0.214 243 A C 1.849 179.424 177.584 -0.015 0.000 1.160 243 A CA 1.544 53.573 52.037 -0.013 0.000 0.725 243 A CB -0.885 18.115 19.000 0.000 0.000 0.784 243 A HN 0.225 nan 8.150 nan 0.000 0.472 244 A N -1.436 121.369 122.820 -0.025 0.000 2.585 244 A HA 0.377 4.702 4.320 0.008 0.000 0.266 244 A C 0.584 178.142 177.584 -0.043 0.000 1.178 244 A CA -0.307 51.715 52.037 -0.026 0.000 0.966 244 A CB 0.112 19.099 19.000 -0.022 0.000 1.170 244 A HN 0.501 nan 8.150 nan 0.000 0.558 245 Q N -0.108 119.659 119.800 -0.055 0.000 2.382 245 Q HA 0.472 4.817 4.340 0.008 0.000 0.229 245 Q C -0.175 175.789 176.000 -0.060 0.000 1.006 245 Q CA -0.534 55.226 55.803 -0.073 0.000 0.916 245 Q CB 0.410 29.094 28.738 -0.089 0.000 1.235 245 Q HN 0.407 nan 8.270 nan 0.000 0.512 246 R N 0.190 120.649 120.500 -0.068 0.000 3.531 246 R HA -0.240 4.105 4.340 0.008 0.000 0.280 246 R C -0.067 176.208 176.300 -0.042 0.000 1.130 246 R CA 0.737 56.803 56.100 -0.056 0.000 0.757 246 R CB -1.127 29.142 30.300 -0.051 0.000 1.218 246 R HN 0.551 nan 8.270 nan 0.000 0.454 247 R N -1.008 119.468 120.500 -0.040 0.000 2.549 247 R HA 0.173 4.518 4.340 0.008 0.000 0.361 247 R C 1.073 177.358 176.300 -0.025 0.000 0.969 247 R CA 0.431 56.514 56.100 -0.027 0.000 1.158 247 R CB 1.479 31.766 30.300 -0.020 0.000 1.456 247 R HN 0.378 nan 8.270 nan 0.000 0.540 248 G N 0.935 109.714 108.800 -0.035 0.000 2.175 248 G HA2 -0.272 3.693 3.960 0.008 0.000 0.244 248 G HA3 -0.272 3.693 3.960 0.008 0.000 0.244 248 G C 0.682 175.564 174.900 -0.029 0.000 0.982 248 G CA 0.052 45.134 45.100 -0.030 0.000 0.641 248 G HN 0.190 nan 8.290 nan 0.000 0.527 249 L N 0.591 121.792 121.223 -0.037 0.000 2.072 249 L HA 0.168 4.513 4.340 0.008 0.000 0.205 249 L C 3.093 179.934 176.870 -0.049 0.000 1.079 249 L CA 1.596 56.416 54.840 -0.032 0.000 0.752 249 L CB -0.717 41.321 42.059 -0.036 0.000 0.906 249 L HN 0.309 nan 8.230 nan 0.000 0.436 250 G N -0.756 107.992 108.800 -0.086 0.000 2.446 250 G HA2 -0.336 3.629 3.960 0.008 0.000 0.217 250 G HA3 -0.336 3.629 3.960 0.008 0.000 0.217 250 G C 1.505 176.351 174.900 -0.091 0.000 1.168 250 G CA 0.748 45.774 45.100 -0.122 0.000 0.771 250 G HN 0.366 nan 8.290 nan 0.000 0.551 251 Q N -0.547 119.213 119.800 -0.066 0.000 2.050 251 Q HA -0.083 4.262 4.340 0.008 0.000 0.202 251 Q C 2.469 178.483 176.000 0.023 0.000 0.980 251 Q CA 1.345 57.136 55.803 -0.021 0.000 0.840 251 Q CB -0.240 28.490 28.738 -0.014 0.000 0.898 251 Q HN 0.539 nan 8.270 nan 0.000 0.424 252 M N 0.244 119.854 119.600 0.017 0.000 2.082 252 M HA -0.226 4.259 4.480 0.008 0.000 0.258 252 M C 1.972 178.314 176.300 0.070 0.000 1.069 252 M CA 1.507 56.832 55.300 0.042 0.000 1.102 252 M CB -0.091 32.528 32.600 0.032 0.000 1.336 252 M HN 0.328 nan 8.290 nan 0.000 0.404 253 L N -0.585 120.671 121.223 0.055 0.000 2.083 253 L HA -0.201 4.144 4.340 0.008 0.000 0.209 253 L C 2.310 179.303 176.870 0.204 0.000 1.083 253 L CA 1.584 56.492 54.840 0.114 0.000 0.752 253 L CB -0.796 41.300 42.059 0.062 0.000 0.899 253 L HN 0.354 nan 8.230 nan 0.000 0.433 254 T N -1.381 113.216 114.554 0.072 0.000 2.746 254 T HA -0.158 4.197 4.350 0.008 0.000 0.267 254 T C 2.152 177.005 174.700 0.255 0.000 1.039 254 T CA 1.555 63.701 62.100 0.076 0.000 1.142 254 T CB -0.094 68.820 68.868 0.075 0.000 0.866 254 T HN 0.237 nan 8.240 nan 0.000 0.444 255 S N 1.066 116.876 115.700 0.182 0.000 2.368 255 S HA -0.006 4.469 4.470 0.008 0.000 0.225 255 S C 2.039 176.731 174.600 0.153 0.000 1.030 255 S CA 0.903 59.197 58.200 0.157 0.000 0.999 255 S CB -0.421 62.843 63.200 0.106 0.000 0.844 255 S HN 0.417 nan 8.310 nan 0.000 0.459 256 I N 1.247 121.911 120.570 0.157 0.000 2.226 256 I HA -0.154 4.021 4.170 0.008 0.000 0.245 256 I C 2.636 178.833 176.117 0.134 0.000 1.100 256 I CA 1.206 62.584 61.300 0.130 0.000 1.374 256 I CB -0.736 37.339 38.000 0.126 0.000 1.057 256 I HN 0.369 nan 8.210 nan 0.000 0.413 257 G N 0.891 109.821 108.800 0.216 0.000 2.408 257 G HA2 -0.161 3.804 3.960 0.008 0.000 0.217 257 G HA3 -0.161 3.804 3.960 0.008 0.000 0.217 257 G C 1.694 176.661 174.900 0.111 0.000 1.150 257 G CA 0.456 45.593 45.100 0.063 0.000 0.776 257 G HN 0.312 nan 8.290 nan 0.000 0.542 258 I N 0.337 121.024 120.570 0.195 0.000 2.252 258 I HA -0.144 4.031 4.170 0.008 0.000 0.245 258 I C 2.756 178.915 176.117 0.071 0.000 1.102 258 I CA 0.406 61.787 61.300 0.135 0.000 1.385 258 I CB -0.250 37.829 38.000 0.132 0.000 1.064 258 I HN 0.014 nan 8.210 nan 0.000 0.414 259 V N 0.171 120.126 119.914 0.069 0.000 2.287 259 V HA -0.340 3.785 4.120 0.008 0.000 0.248 259 V C 2.649 178.763 176.094 0.034 0.000 1.053 259 V CA 2.385 64.711 62.300 0.044 0.000 1.027 259 V CB -0.678 31.173 31.823 0.047 0.000 0.646 259 V HN 0.506 nan 8.190 nan 0.000 0.447 260 S N -0.605 115.116 115.700 0.035 0.000 2.356 260 S HA -0.150 4.325 4.470 0.008 0.000 0.223 260 S C 1.974 176.584 174.600 0.016 0.000 1.032 260 S CA 1.714 59.926 58.200 0.021 0.000 1.005 260 S CB -0.336 62.871 63.200 0.012 0.000 0.867 260 S HN 0.484 nan 8.310 nan 0.000 0.449 261 L N 1.109 122.344 121.223 0.020 0.000 2.046 261 L HA -0.051 4.293 4.340 0.008 0.000 0.208 261 L C 3.013 179.893 176.870 0.015 0.000 1.077 261 L CA 1.273 56.125 54.840 0.020 0.000 0.747 261 L CB -0.695 41.382 42.059 0.031 0.000 0.896 261 L HN 0.452 nan 8.230 nan 0.000 0.432 262 A N -0.191 122.638 122.820 0.015 0.000 1.972 262 A HA -0.244 4.081 4.320 0.008 0.000 0.219 262 A C 2.426 180.014 177.584 0.006 0.000 1.169 262 A CA 1.746 53.786 52.037 0.005 0.000 0.635 262 A CB -0.563 18.438 19.000 0.002 0.000 0.810 262 A HN 0.375 nan 8.150 nan 0.000 0.446 263 R N -0.541 119.965 120.500 0.010 0.000 2.073 263 R HA -0.047 4.298 4.340 0.008 0.000 0.229 263 R C 2.314 178.618 176.300 0.008 0.000 1.120 263 R CA 1.283 57.388 56.100 0.009 0.000 0.967 263 R CB -0.223 30.084 30.300 0.011 0.000 0.862 263 R HN 0.492 nan 8.270 nan 0.000 0.436 264 R N 0.043 120.549 120.500 0.009 0.000 2.115 264 R HA 0.036 4.381 4.340 0.008 0.000 0.230 264 R C 0.879 177.186 176.300 0.011 0.000 1.111 264 R CA 0.595 56.701 56.100 0.010 0.000 0.976 264 R CB -0.133 30.173 30.300 0.011 0.000 0.870 264 R HN 0.178 nan 8.270 nan 0.000 0.445 276 E N 1.821 122.028 120.200 0.012 0.000 2.343 276 E HA 0.430 4.785 4.350 0.008 0.000 0.269 276 E C -2.484 174.100 176.600 -0.026 0.000 1.047 276 E CA -1.673 54.724 56.400 -0.005 0.000 0.874 276 E CB 1.525 31.226 29.700 0.000 0.000 1.033 276 E HN 0.406 nan 8.360 nan 0.000 0.409 277 P HA 0.133 nan 4.420 nan 0.000 0.267 277 P C -1.413 175.857 177.300 -0.050 0.000 1.200 277 P CA 0.222 63.302 63.100 -0.032 0.000 0.772 277 P CB 0.968 32.654 31.700 -0.022 0.000 0.855 278 A N 1.274 124.059 122.820 -0.058 0.000 2.490 278 A HA 0.528 4.853 4.320 0.008 0.000 0.292 278 A C -1.637 175.904 177.584 -0.071 0.000 1.047 278 A CA -0.497 51.489 52.037 -0.084 0.000 0.632 278 A CB 0.596 19.527 19.000 -0.114 0.000 1.323 278 A HN 0.253 nan 8.150 nan 0.000 0.448 279 V N 0.841 120.709 119.914 -0.076 0.000 2.513 279 V HA 0.695 4.820 4.120 0.008 0.000 0.299 279 V C -0.401 175.725 176.094 0.054 0.000 1.035 279 V CA -0.283 62.021 62.300 0.007 0.000 0.889 279 V CB 1.042 32.913 31.823 0.081 0.000 0.988 279 V HN 1.218 nan 8.190 nan 0.000 0.440 280 L N 4.504 125.718 121.223 -0.015 0.000 2.309 280 L HA 1.066 5.411 4.340 0.008 0.000 0.261 280 L C -0.898 175.802 176.870 -0.283 0.000 1.021 280 L CA -0.822 53.929 54.840 -0.147 0.000 0.823 280 L CB 1.953 43.824 42.059 -0.315 0.000 1.366 280 L HN 0.553 nan 8.230 nan 0.000 0.423 281 L N -1.489 119.429 121.223 -0.508 0.000 2.671 281 L HA 0.695 5.040 4.340 0.008 0.000 0.259 281 L C -1.825 174.597 176.870 -0.747 0.000 1.021 281 L CA -0.675 53.789 54.840 -0.625 0.000 0.871 281 L CB 1.548 43.159 42.059 -0.746 0.000 1.472 281 L HN 0.576 nan 8.230 nan 0.000 0.410 282 Y N 0.628 120.837 120.300 -0.152 0.000 2.376 282 Y HA 0.841 5.396 4.550 0.008 0.000 0.340 282 Y C -0.291 175.584 175.900 -0.043 0.000 0.965 282 Y CA -0.981 57.071 58.100 -0.079 0.000 1.078 282 Y CB 2.295 40.717 38.460 -0.064 0.000 1.193 282 Y HN 0.616 nan 8.280 nan 0.000 0.452 283 V N 3.514 123.504 119.914 0.126 0.000 2.808 283 V HA 0.423 4.548 4.120 0.008 0.000 0.308 283 V C -0.835 175.341 176.094 0.135 0.000 1.099 283 V CA -0.801 61.586 62.300 0.145 0.000 0.920 283 V CB 1.874 33.806 31.823 0.181 0.000 1.014 283 V HN 0.703 nan 8.190 nan 0.000 0.425 284 E N 2.867 123.145 120.200 0.130 0.000 2.414 284 E HA 0.084 4.439 4.350 0.008 0.000 0.263 284 E C 1.352 177.998 176.600 0.076 0.000 1.000 284 E CA 0.782 57.243 56.400 0.103 0.000 0.914 284 E CB 1.477 31.224 29.700 0.079 0.000 0.948 284 E HN 0.916 nan 8.360 nan 0.000 0.444 285 S N 1.768 117.508 115.700 0.066 0.000 2.442 285 S HA -0.183 4.292 4.470 0.008 0.000 0.236 285 S C 0.859 175.475 174.600 0.028 0.000 1.007 285 S CA 1.337 59.567 58.200 0.050 0.000 0.965 285 S CB -0.013 63.213 63.200 0.043 0.000 0.773 285 S HN 0.537 nan 8.310 nan 0.000 0.504 286 D N 0.379 120.790 120.400 0.019 0.000 2.368 286 D HA 0.072 4.717 4.640 0.008 0.000 0.218 286 D C 0.116 176.410 176.300 -0.009 0.000 1.112 286 D CA -0.372 53.629 54.000 0.001 0.000 0.834 286 D CB -0.854 39.944 40.800 -0.004 0.000 0.953 286 D HN 0.279 nan 8.370 nan 0.000 0.505 287 N N 1.441 120.139 118.700 -0.003 0.000 2.739 287 N HA 0.005 4.750 4.740 0.008 0.000 0.266 287 N C 1.119 176.595 175.510 -0.056 0.000 1.168 287 N CA -0.080 52.955 53.050 -0.026 0.000 1.055 287 N CB 0.634 39.120 38.487 -0.002 0.000 1.393 287 N HN -0.139 nan 8.380 nan 0.000 0.514 288 V N 2.832 122.710 119.914 -0.060 0.000 2.287 288 V HA -0.287 3.837 4.120 0.008 0.000 0.248 288 V C 2.396 178.425 176.094 -0.109 0.000 1.053 288 V CA 2.280 64.538 62.300 -0.069 0.000 1.027 288 V CB -1.041 30.749 31.823 -0.056 0.000 0.646 288 V HN 0.672 nan 8.190 nan 0.000 0.447 289 A N -0.074 122.667 122.820 -0.132 0.000 1.908 289 A HA -0.145 4.180 4.320 0.008 0.000 0.218 289 A C 2.405 179.822 177.584 -0.279 0.000 1.181 289 A CA 2.379 54.309 52.037 -0.179 0.000 0.627 289 A CB -0.804 18.089 19.000 -0.179 0.000 0.818 289 A HN 0.600 nan 8.150 nan 0.000 0.445 290 A N -0.764 121.869 122.820 -0.312 0.000 1.872 290 A HA 0.070 4.395 4.320 0.008 0.000 0.214 290 A C 2.221 179.421 177.584 -0.641 0.000 1.187 290 A CA 1.566 53.252 52.037 -0.586 0.000 0.614 290 A CB -0.955 17.837 19.000 -0.347 0.000 0.826 290 A HN 0.376 nan 8.150 nan 0.000 0.442 291 V N 0.279 120.048 119.914 -0.242 0.000 2.332 291 V HA -0.319 3.806 4.120 0.008 0.000 0.248 291 V C 2.674 178.697 176.094 -0.118 0.000 1.055 291 V CA 2.415 64.662 62.300 -0.090 0.000 1.038 291 V CB -0.852 30.962 31.823 -0.016 0.000 0.651 291 V HN 0.533 nan 8.190 nan 0.000 0.450 292 R N -0.479 119.933 120.500 -0.147 0.000 2.081 292 R HA -0.143 4.202 4.340 0.008 0.000 0.235 292 R C 2.412 178.632 176.300 -0.133 0.000 1.131 292 R CA 1.920 57.957 56.100 -0.105 0.000 0.960 292 R CB -0.766 29.475 30.300 -0.098 0.000 0.856 292 R HN 0.517 nan 8.270 nan 0.000 0.436 293 T N 0.419 114.803 114.554 -0.283 0.000 2.684 293 T HA -0.172 4.182 4.350 0.008 0.000 0.267 293 T C 1.449 176.075 174.700 -0.123 0.000 1.036 293 T CA 1.546 63.474 62.100 -0.288 0.000 1.148 293 T CB -0.339 68.196 68.868 -0.555 0.000 0.863 293 T HN 0.211 nan 8.240 nan 0.000 0.436 294 Y N 1.764 122.025 120.300 -0.064 0.000 2.242 294 Y HA -0.018 4.536 4.550 0.007 0.000 0.291 294 Y C 2.685 178.692 175.900 0.179 0.000 1.137 294 Y CA 0.148 58.228 58.100 -0.034 0.000 1.181 294 Y CB -1.035 37.222 38.460 -0.338 0.000 0.989 294 Y HN 0.320 nan 8.280 nan 0.000 0.527 295 Q N -0.205 119.726 119.800 0.218 0.000 2.124 295 Q HA -0.172 4.173 4.340 0.008 0.000 0.202 295 Q C 2.386 178.471 176.000 0.142 0.000 0.977 295 Q CA 1.922 57.829 55.803 0.173 0.000 0.850 295 Q CB -0.356 28.438 28.738 0.092 0.000 0.901 295 Q HN 0.565 nan 8.270 nan 0.000 0.429 296 S N 0.070 115.835 115.700 0.108 0.000 2.474 296 S HA -0.041 4.434 4.470 0.008 0.000 0.235 296 S C 1.525 176.186 174.600 0.103 0.000 0.997 296 S CA 0.628 58.874 58.200 0.077 0.000 0.949 296 S CB -0.049 63.173 63.200 0.037 0.000 0.766 296 S HN 0.319 nan 8.310 nan 0.000 0.517 297 L N 0.694 122.029 121.223 0.186 0.000 2.769 297 L HA 0.434 4.779 4.340 0.008 0.000 0.240 297 L C 1.595 178.523 176.870 0.096 0.000 1.163 297 L CA 0.201 55.149 54.840 0.180 0.000 0.962 297 L CB -0.084 42.162 42.059 0.311 0.000 1.258 297 L HN 0.545 nan 8.230 nan 0.000 0.513 298 G N -0.286 108.577 108.800 0.104 0.000 2.157 298 G HA2 -0.293 3.672 3.960 0.008 0.000 0.248 298 G HA3 -0.293 3.672 3.960 0.008 0.000 0.248 298 G C 0.130 175.013 174.900 -0.029 0.000 0.979 298 G CA -0.442 44.660 45.100 0.004 0.000 0.650 298 G HN 0.168 nan 8.290 nan 0.000 0.529 299 F N 1.964 121.939 119.950 0.043 0.000 2.459 299 F HA 0.539 5.072 4.527 0.009 0.000 0.346 299 F C 1.352 177.176 175.800 0.040 0.000 1.128 299 F CA 1.040 59.056 58.000 0.027 0.000 1.268 299 F CB 1.223 40.236 39.000 0.022 0.000 1.161 299 F HN 0.240 nan 8.300 nan 0.000 0.583 300 T N -1.951 112.735 114.554 0.219 0.000 2.901 300 T HA 0.407 4.762 4.350 0.008 0.000 0.293 300 T C -0.467 174.332 174.700 0.165 0.000 1.084 300 T CA -1.116 61.077 62.100 0.155 0.000 1.008 300 T CB 1.239 70.167 68.868 0.099 0.000 1.170 300 T HN 0.377 nan 8.240 nan 0.000 0.509 301 T N 2.132 116.763 114.554 0.129 0.000 2.853 301 T HA 0.160 4.515 4.350 0.008 0.000 0.298 301 T C -0.128 174.664 174.700 0.153 0.000 0.978 301 T CA 0.073 62.249 62.100 0.127 0.000 1.152 301 T CB 0.076 68.995 68.868 0.086 0.000 0.914 301 T HN 0.695 nan 8.240 nan 0.000 0.539 302 Y N 3.194 123.516 120.300 0.036 0.000 2.422 302 Y HA 0.290 4.845 4.550 0.008 0.000 0.291 302 Y C 0.991 176.911 175.900 0.034 0.000 1.144 302 Y CA 0.552 58.668 58.100 0.027 0.000 1.208 302 Y CB 0.571 39.039 38.460 0.014 0.000 1.195 302 Y HN 0.719 nan 8.280 nan 0.000 0.535 303 S N -0.737 115.041 115.700 0.130 0.000 2.587 303 S HA 0.678 5.153 4.470 0.008 0.000 0.269 303 S C -1.812 172.857 174.600 0.114 0.000 1.154 303 S CA -0.768 57.460 58.200 0.046 0.000 0.824 303 S CB 1.779 65.008 63.200 0.049 0.000 1.118 303 S HN -0.042 nan 8.310 nan 0.000 0.462 304 V N 1.425 121.394 119.914 0.090 0.000 2.656 304 V HA 0.575 4.700 4.120 0.008 0.000 0.307 304 V C -1.372 174.788 176.094 0.110 0.000 1.051 304 V CA -0.629 61.733 62.300 0.103 0.000 0.893 304 V CB 1.962 33.832 31.823 0.077 0.000 0.999 304 V HN 0.953 nan 8.190 nan 0.000 0.426 305 D N 2.003 122.474 120.400 0.118 0.000 2.256 305 D HA 0.587 5.232 4.640 0.008 0.000 0.240 305 D C -0.224 176.226 176.300 0.250 0.000 1.062 305 D CA 0.022 54.096 54.000 0.123 0.000 0.832 305 D CB 1.948 42.692 40.800 -0.093 0.000 1.135 305 D HN 0.520 nan 8.370 nan 0.000 0.484 306 T N 1.076 115.747 114.554 0.196 0.000 2.797 306 T HA 0.681 5.036 4.350 0.008 0.000 0.279 306 T C -0.281 174.342 174.700 -0.129 0.000 0.991 306 T CA -0.672 61.399 62.100 -0.048 0.000 0.979 306 T CB 1.519 70.157 68.868 -0.382 0.000 0.943 306 T HN 0.331 nan 8.240 nan 0.000 0.444 307 A N 3.287 125.881 122.820 -0.376 0.000 2.260 307 A HA 0.690 5.015 4.320 0.008 0.000 0.308 307 A C -1.194 176.133 177.584 -0.430 0.000 1.254 307 A CA -0.491 51.166 52.037 -0.633 0.000 0.874 307 A CB 0.083 18.500 19.000 -0.971 0.000 1.153 307 A HN 0.794 nan 8.150 nan 0.000 0.527 308 Y N 1.139 121.391 120.300 -0.079 0.000 2.361 308 Y HA 0.629 5.184 4.550 0.009 0.000 0.332 308 Y C 0.626 176.563 175.900 0.063 0.000 1.101 308 Y CA 0.325 58.436 58.100 0.017 0.000 1.137 308 Y CB 2.004 40.501 38.460 0.062 0.000 1.207 308 Y HN 0.941 nan 8.280 nan 0.000 0.463 309 A N 2.452 125.389 122.820 0.196 0.000 2.583 309 A HA 0.741 5.066 4.320 0.008 0.000 0.289 309 A C -1.394 176.257 177.584 0.111 0.000 1.151 309 A CA -0.843 51.267 52.037 0.120 0.000 0.695 309 A CB 0.974 19.973 19.000 -0.003 0.000 1.290 309 A HN 0.707 nan 8.150 nan 0.000 0.419 310 L N 0.000 121.269 121.223 0.076 0.000 2.949 310 L HA 0.000 4.345 4.340 0.008 0.000 0.249 310 L CA 0.000 54.873 54.840 0.055 0.000 0.813 310 L CB 0.000 42.085 42.059 0.043 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502