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 1txn_1_A DATA FIRST_RESID 2 DATA SEQUENCE PAPQDPRNLP IRQQXEALIR RKQAEITQGL ESIDTVKFHA DTWTRGNDGG DATA SEQUENCE GGTSXVIQDG TTFEKGGVNV SVVYGQLSPA AVSAXKADHK NLRLPXXXXX DATA SEQUENCE XXXXXDGVKF FACGLSXVIH PVNPHAPTTH LNYRYFETWN QDGTPQTWWF DATA SEQUENCE GGGADLTPSY LYEEDGQLFH QLHKDALDKH DTALYPRFKK WCDEYFYITH DATA SEQUENCE RKETRGIGGI FFDDYDERDP QEILKXVEDC FDAFLPSYLT IVKRRKDXPY DATA SEQUENCE TKEEQQWQAI RRGRYVEFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.290 177.300 -0.017 0.000 1.155 2 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 2 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 3 A N -0.317 122.491 122.820 -0.020 0.000 2.554 3 A HA 0.439 4.762 4.320 0.005 0.000 0.266 3 A C -1.972 175.598 177.584 -0.024 0.000 0.938 3 A CA -0.194 51.832 52.037 -0.020 0.000 1.045 3 A CB -0.781 18.210 19.000 -0.015 0.000 1.198 3 A HN 0.520 nan 8.150 nan 0.000 0.528 4 P HA 0.367 nan 4.420 nan 0.000 0.276 4 P C -0.564 176.716 177.300 -0.034 0.000 1.244 4 P CA -0.097 62.982 63.100 -0.035 0.000 0.801 4 P CB 0.643 32.316 31.700 -0.046 0.000 1.006 5 Q N 0.225 120.004 119.800 -0.036 0.000 2.195 5 Q HA 0.394 4.737 4.340 0.005 0.000 0.250 5 Q C -0.784 175.193 176.000 -0.039 0.000 0.988 5 Q CA -0.675 55.106 55.803 -0.037 0.000 0.911 5 Q CB 1.752 30.467 28.738 -0.039 0.000 1.258 5 Q HN 0.368 nan 8.270 nan 0.000 0.475 6 D N -1.020 119.357 120.400 -0.038 0.000 2.059 6 D HA 0.136 4.779 4.640 0.005 0.000 0.398 6 D C -1.927 174.350 176.300 -0.038 0.000 1.003 6 D CA 0.044 54.021 54.000 -0.038 0.000 0.916 6 D CB 0.105 40.885 40.800 -0.033 0.000 1.647 6 D HN 0.545 nan 8.370 nan 0.000 0.529 7 P HA 0.090 nan 4.420 nan 0.000 0.269 7 P C 0.052 177.324 177.300 -0.046 0.000 1.209 7 P CA 0.037 63.114 63.100 -0.038 0.000 0.776 7 P CB 0.447 32.125 31.700 -0.036 0.000 0.876 8 R N 1.808 122.282 120.500 -0.043 0.000 4.680 8 R HA 0.142 4.485 4.340 0.005 0.000 0.222 8 R C 0.258 176.526 176.300 -0.054 0.000 1.803 8 R CA -0.351 55.718 56.100 -0.051 0.000 1.560 8 R CB -0.639 29.635 30.300 -0.042 0.000 1.412 8 R HN 0.417 nan 8.270 nan 0.000 0.815 9 N N 0.846 119.511 118.700 -0.059 0.000 2.529 9 N HA 0.103 4.846 4.740 0.005 0.000 0.231 9 N C 0.284 175.749 175.510 -0.074 0.000 1.072 9 N CA -0.021 52.994 53.050 -0.059 0.000 0.854 9 N CB 0.474 38.931 38.487 -0.050 0.000 1.465 9 N HN 0.222 nan 8.380 nan 0.000 0.452 10 L N 2.240 123.414 121.223 -0.081 0.000 2.472 10 L HA 0.299 4.642 4.340 0.005 0.000 0.260 10 L C -1.935 174.860 176.870 -0.125 0.000 1.209 10 L CA -1.495 53.286 54.840 -0.098 0.000 0.817 10 L CB 0.058 42.062 42.059 -0.092 0.000 1.106 10 L HN 0.053 nan 8.230 nan 0.000 0.479 11 P HA -0.005 nan 4.420 nan 0.000 0.269 11 P C 0.790 177.962 177.300 -0.214 0.000 1.215 11 P CA -0.300 62.688 63.100 -0.188 0.000 0.780 11 P CB 0.475 32.042 31.700 -0.221 0.000 0.898 12 I N 2.402 122.823 120.570 -0.250 0.000 2.194 12 I HA -0.249 3.924 4.170 0.005 0.000 0.246 12 I C 2.295 178.166 176.117 -0.409 0.000 1.093 12 I CA 1.891 62.989 61.300 -0.337 0.000 1.355 12 I CB -1.121 36.602 38.000 -0.461 0.000 1.046 12 I HN 0.536 nan 8.210 nan 0.000 0.413 13 R N 1.143 121.419 120.500 -0.375 0.000 2.105 13 R HA -0.195 4.148 4.340 0.005 0.000 0.239 13 R C 1.926 178.017 176.300 -0.347 0.000 1.135 13 R CA 1.352 57.181 56.100 -0.451 0.000 0.967 13 R CB -0.697 29.032 30.300 -0.951 0.000 0.861 13 R HN 0.450 nan 8.270 nan 0.000 0.442 14 Q N 0.765 120.402 119.800 -0.272 0.000 2.137 14 Q HA -0.022 4.321 4.340 0.005 0.000 0.198 14 Q C 0.716 176.659 176.000 -0.094 0.000 0.960 14 Q CA 0.825 56.539 55.803 -0.149 0.000 0.847 14 Q CB 0.110 28.770 28.738 -0.129 0.000 0.915 14 Q HN 0.503 nan 8.270 nan 0.000 0.448 18 A N 1.571 124.399 122.820 0.013 0.000 1.902 18 A HA -0.106 4.216 4.320 0.005 0.000 0.217 18 A C 2.071 179.630 177.584 -0.043 0.000 1.181 18 A CA 1.570 53.597 52.037 -0.016 0.000 0.623 18 A CB -0.527 18.457 19.000 -0.028 0.000 0.818 18 A HN 0.295 nan 8.150 nan 0.000 0.443 19 L N 0.859 122.058 121.223 -0.040 0.000 1.994 19 L HA -0.162 4.181 4.340 0.005 0.000 0.208 19 L C 2.385 179.144 176.870 -0.184 0.000 1.071 19 L CA 2.428 57.214 54.840 -0.091 0.000 0.745 19 L CB -0.583 41.459 42.059 -0.028 0.000 0.892 19 L HN 0.594 nan 8.230 nan 0.000 0.431 20 I N -2.982 117.536 120.570 -0.087 0.000 2.394 20 I HA -0.219 3.953 4.170 0.005 0.000 0.251 20 I C 2.457 178.493 176.117 -0.134 0.000 1.136 20 I CA 1.233 62.461 61.300 -0.121 0.000 1.425 20 I CB -0.624 37.436 38.000 0.100 0.000 1.079 20 I HN 0.190 nan 8.210 nan 0.000 0.425 21 R N 0.810 121.264 120.500 -0.076 0.000 2.092 21 R HA -0.070 4.273 4.340 0.005 0.000 0.231 21 R C 2.594 178.830 176.300 -0.107 0.000 1.119 21 R CA 1.251 57.311 56.100 -0.067 0.000 0.970 21 R CB -0.416 29.867 30.300 -0.029 0.000 0.864 21 R HN 0.438 nan 8.270 nan 0.000 0.440 22 R N 1.078 121.500 120.500 -0.130 0.000 2.075 22 R HA -0.100 4.243 4.340 0.005 0.000 0.232 22 R C 1.578 177.762 176.300 -0.192 0.000 1.126 22 R CA 1.256 57.274 56.100 -0.138 0.000 0.963 22 R CB 0.133 30.355 30.300 -0.130 0.000 0.858 22 R HN -0.037 nan 8.270 nan 0.000 0.435 23 K N 0.758 120.966 120.400 -0.321 0.000 2.211 23 K HA -0.165 4.158 4.320 0.005 0.000 0.203 23 K C 1.921 178.358 176.600 -0.270 0.000 1.050 23 K CA 1.070 57.108 56.287 -0.415 0.000 0.945 23 K CB -0.238 31.648 32.500 -1.023 0.000 0.732 23 K HN 0.412 nan 8.250 nan 0.000 0.451 24 Q N 0.480 120.149 119.800 -0.220 0.000 2.084 24 Q HA -0.116 4.226 4.340 0.005 0.000 0.202 24 Q C 1.900 177.793 176.000 -0.178 0.000 0.978 24 Q CA 1.642 57.345 55.803 -0.168 0.000 0.844 24 Q CB -0.033 28.633 28.738 -0.120 0.000 0.898 24 Q HN 0.258 nan 8.270 nan 0.000 0.426 25 A N 0.674 123.409 122.820 -0.143 0.000 1.898 25 A HA -0.185 4.138 4.320 0.005 0.000 0.216 25 A C 1.811 179.329 177.584 -0.109 0.000 1.181 25 A CA 1.443 53.409 52.037 -0.118 0.000 0.620 25 A CB -0.481 18.471 19.000 -0.081 0.000 0.819 25 A HN 0.508 nan 8.150 nan 0.000 0.442 26 E N -0.293 119.846 120.200 -0.101 0.000 2.051 26 E HA -0.167 4.185 4.350 0.005 0.000 0.192 26 E C 1.910 178.487 176.600 -0.039 0.000 0.991 26 E CA 1.339 57.702 56.400 -0.062 0.000 0.799 26 E CB -0.281 29.381 29.700 -0.063 0.000 0.748 26 E HN 0.693 nan 8.360 nan 0.000 0.449 27 I N 1.152 121.686 120.570 -0.059 0.000 2.252 27 I HA -0.253 3.920 4.170 0.005 0.000 0.245 27 I C 2.833 178.877 176.117 -0.121 0.000 1.102 27 I CA 1.563 62.856 61.300 -0.012 0.000 1.385 27 I CB -0.577 37.403 38.000 -0.033 0.000 1.064 27 I HN 0.249 nan 8.210 nan 0.000 0.414 28 T N -1.483 112.879 114.554 -0.321 0.000 2.746 28 T HA -0.286 4.067 4.350 0.005 0.000 0.267 28 T C 1.810 176.398 174.700 -0.187 0.000 1.039 28 T CA 1.425 63.160 62.100 -0.609 0.000 1.142 28 T CB -0.508 67.855 68.868 -0.842 0.000 0.866 28 T HN 0.399 nan 8.240 nan 0.000 0.444 29 Q N 1.306 121.055 119.800 -0.085 0.000 2.084 29 Q HA -0.012 4.331 4.340 0.005 0.000 0.202 29 Q C 2.584 178.623 176.000 0.065 0.000 0.978 29 Q CA 1.675 57.485 55.803 0.013 0.000 0.844 29 Q CB -0.841 27.899 28.738 0.003 0.000 0.898 29 Q HN 0.673 nan 8.270 nan 0.000 0.426 30 G N 1.020 109.858 108.800 0.064 0.000 2.421 30 G HA2 -0.235 3.727 3.960 0.005 0.000 0.216 30 G HA3 -0.235 3.727 3.960 0.005 0.000 0.216 30 G C 1.374 176.382 174.900 0.179 0.000 1.171 30 G CA 0.827 45.992 45.100 0.110 0.000 0.775 30 G HN 0.321 nan 8.290 nan 0.000 0.543 31 L N 0.053 121.407 121.223 0.219 0.000 2.093 31 L HA -0.021 4.321 4.340 0.005 0.000 0.208 31 L C 2.826 179.969 176.870 0.454 0.000 1.085 31 L CA 1.116 56.178 54.840 0.371 0.000 0.755 31 L CB -0.422 41.797 42.059 0.267 0.000 0.904 31 L HN 0.280 nan 8.230 nan 0.000 0.435 32 E N -0.031 120.379 120.200 0.349 0.000 2.204 32 E HA -0.180 4.173 4.350 0.005 0.000 0.195 32 E C 2.235 178.953 176.600 0.196 0.000 0.990 32 E CA 1.295 57.870 56.400 0.291 0.000 0.821 32 E CB -0.056 29.787 29.700 0.239 0.000 0.750 32 E HN 0.518 nan 8.360 nan 0.000 0.477 33 S N 1.225 117.026 115.700 0.167 0.000 2.442 33 S HA -0.128 4.345 4.470 0.005 0.000 0.236 33 S C 1.769 176.427 174.600 0.097 0.000 1.007 33 S CA 0.905 59.172 58.200 0.112 0.000 0.965 33 S CB -0.544 62.710 63.200 0.090 0.000 0.773 33 S HN 0.468 nan 8.310 nan 0.000 0.504 34 I N -2.358 118.289 120.570 0.129 0.000 3.856 34 I HA 0.542 4.715 4.170 0.005 0.000 0.330 34 I C -0.245 175.877 176.117 0.008 0.000 1.546 34 I CA -0.606 60.729 61.300 0.059 0.000 1.132 34 I CB 0.210 38.234 38.000 0.039 0.000 1.157 34 I HN -0.016 nan 8.210 nan 0.000 0.440 35 D N 0.969 121.408 120.400 0.065 0.000 2.714 35 D HA 0.373 5.015 4.640 0.005 0.000 0.278 35 D C 0.460 176.787 176.300 0.046 0.000 1.102 35 D CA 0.262 54.279 54.000 0.029 0.000 1.108 35 D CB 2.527 43.402 40.800 0.125 0.000 1.444 35 D HN 0.125 nan 8.370 nan 0.000 0.568 36 T N -2.422 112.153 114.554 0.037 0.000 3.040 36 T HA 0.315 4.668 4.350 0.005 0.000 0.266 36 T C 0.785 175.516 174.700 0.051 0.000 1.005 36 T CA -0.087 62.037 62.100 0.041 0.000 0.906 36 T CB -0.293 68.592 68.868 0.029 0.000 1.082 36 T HN 0.248 nan 8.240 nan 0.000 0.531 37 V N -1.579 118.365 119.914 0.049 0.000 3.103 37 V HA 0.854 4.977 4.120 0.005 0.000 0.318 37 V C -1.117 174.985 176.094 0.013 0.000 1.114 37 V CA -1.317 61.003 62.300 0.034 0.000 1.020 37 V CB 2.080 33.906 31.823 0.005 0.000 1.085 37 V HN -0.018 nan 8.190 nan 0.000 0.446 38 K N 0.779 121.143 120.400 -0.060 0.000 2.281 38 K HA 0.600 4.923 4.320 0.005 0.000 0.242 38 K C -1.073 175.257 176.600 -0.450 0.000 0.971 38 K CA -0.496 55.731 56.287 -0.100 0.000 0.834 38 K CB 1.951 34.455 32.500 0.007 0.000 1.181 38 K HN 0.644 nan 8.250 nan 0.000 0.435 39 F N 1.025 120.781 119.950 -0.324 0.000 2.418 39 F HA 0.183 4.713 4.527 0.005 0.000 0.341 39 F C 0.848 176.399 175.800 -0.415 0.000 1.120 39 F CA 0.568 58.382 58.000 -0.311 0.000 1.232 39 F CB 0.527 39.456 39.000 -0.119 0.000 1.175 39 F HN 0.436 nan 8.300 nan 0.000 0.569 40 H N -0.338 118.849 119.070 0.196 0.000 2.928 40 H HA 0.645 5.203 4.556 0.005 0.000 0.371 40 H C -0.595 174.818 175.328 0.142 0.000 1.186 40 H CA -1.412 54.720 56.048 0.140 0.000 1.134 40 H CB 1.332 31.151 29.762 0.095 0.000 1.824 40 H HN 0.745 nan 8.280 nan 0.000 0.554 41 A N 0.764 123.736 122.820 0.252 0.000 2.483 41 A HA 0.048 4.371 4.320 0.005 0.000 0.238 41 A C -0.024 177.677 177.584 0.196 0.000 1.070 41 A CA 0.003 52.148 52.037 0.181 0.000 0.770 41 A CB -0.059 19.022 19.000 0.136 0.000 1.008 41 A HN 0.753 nan 8.150 nan 0.000 0.497 42 D N 1.744 122.250 120.400 0.178 0.000 2.522 42 D HA 0.222 4.865 4.640 0.005 0.000 0.218 42 D C -0.274 176.186 176.300 0.266 0.000 1.149 42 D CA 0.065 54.199 54.000 0.222 0.000 0.981 42 D CB -0.275 40.598 40.800 0.123 0.000 1.041 42 D HN 0.275 nan 8.370 nan 0.000 0.518 43 T N 3.471 118.199 114.554 0.291 0.000 3.598 43 T HA 0.166 4.519 4.350 0.005 0.000 0.343 43 T C -0.374 174.450 174.700 0.206 0.000 1.697 43 T CA -0.509 61.710 62.100 0.198 0.000 1.247 43 T CB -0.472 68.451 68.868 0.092 0.000 1.210 43 T HN 0.228 nan 8.240 nan 0.000 0.820 44 W N 1.501 122.819 121.300 0.030 0.000 2.520 44 W HA 0.358 5.021 4.660 0.005 0.000 0.323 44 W C 0.256 176.789 176.519 0.024 0.000 1.062 44 W CA -0.995 56.366 57.345 0.027 0.000 1.215 44 W CB 0.939 30.418 29.460 0.030 0.000 1.340 44 W HN 0.111 nan 8.180 nan 0.000 0.516 45 T N 4.914 119.557 114.554 0.147 0.000 3.414 45 T HA 0.355 4.707 4.350 0.005 0.000 0.304 45 T C 0.461 175.243 174.700 0.137 0.000 1.241 45 T CA -0.456 61.704 62.100 0.099 0.000 1.076 45 T CB -0.241 68.640 68.868 0.021 0.000 1.134 45 T HN 0.186 nan 8.240 nan 0.000 0.759 46 R N 0.737 121.330 120.500 0.155 0.000 2.917 46 R HA 0.635 4.978 4.340 0.005 0.000 0.220 46 R C 2.012 178.364 176.300 0.085 0.000 1.485 46 R CA -0.936 55.244 56.100 0.134 0.000 1.037 46 R CB -0.017 30.367 30.300 0.141 0.000 1.929 46 R HN 0.434 nan 8.270 nan 0.000 0.526 47 G N 0.108 108.950 108.800 0.070 0.000 2.434 47 G HA2 -0.159 3.804 3.960 0.005 0.000 0.214 47 G HA3 -0.159 3.804 3.960 0.005 0.000 0.214 47 G C 0.183 175.111 174.900 0.047 0.000 1.202 47 G CA 0.563 45.693 45.100 0.051 0.000 0.788 47 G HN 0.510 nan 8.290 nan 0.000 0.539 48 N N -0.210 118.518 118.700 0.046 0.000 2.454 48 N HA 0.146 4.889 4.740 0.005 0.000 0.291 48 N C -0.022 175.515 175.510 0.045 0.000 1.079 48 N CA -0.365 52.710 53.050 0.042 0.000 0.893 48 N CB 2.189 40.697 38.487 0.034 0.000 1.512 48 N HN 0.217 nan 8.380 nan 0.000 0.497 49 D N 2.477 122.906 120.400 0.048 0.000 2.149 49 D HA -0.005 4.638 4.640 0.005 0.000 0.201 49 D C 1.084 177.407 176.300 0.037 0.000 0.972 49 D CA 0.997 55.027 54.000 0.050 0.000 0.835 49 D CB -0.049 40.784 40.800 0.056 0.000 0.966 49 D HN 0.741 nan 8.370 nan 0.000 0.476 50 G N 0.682 109.501 108.800 0.032 0.000 2.692 50 G HA2 0.188 4.151 3.960 0.005 0.000 0.248 50 G HA3 0.188 4.151 3.960 0.005 0.000 0.248 50 G C 0.593 175.505 174.900 0.020 0.000 1.340 50 G CA 0.728 45.842 45.100 0.024 0.000 0.896 50 G HN 1.269 nan 8.290 nan 0.000 0.570 51 G N -2.339 106.465 108.800 0.007 0.000 2.953 51 G HA2 0.410 4.373 3.960 0.005 0.000 0.421 51 G HA3 0.410 4.373 3.960 0.005 0.000 0.421 51 G C 1.200 176.108 174.900 0.012 0.000 1.531 51 G CA 0.924 46.023 45.100 -0.000 0.000 0.971 51 G HN 2.536 nan 8.290 nan 0.000 0.558 52 G N -0.490 108.318 108.800 0.014 0.000 3.528 52 G HA2 0.687 4.650 3.960 0.005 0.000 0.266 52 G HA3 0.687 4.650 3.960 0.005 0.000 0.266 52 G C 0.687 175.615 174.900 0.047 0.000 1.004 52 G CA 1.246 46.372 45.100 0.044 0.000 0.853 52 G HN 1.565 nan 8.290 nan 0.000 0.501 53 G N 0.179 109.000 108.800 0.033 0.000 3.356 53 G HA2 0.608 4.571 3.960 0.005 0.000 0.178 53 G HA3 0.608 4.571 3.960 0.005 0.000 0.178 53 G C -0.250 174.670 174.900 0.032 0.000 1.175 53 G CA 0.377 45.497 45.100 0.033 0.000 0.840 53 G HN 0.647 nan 8.290 nan 0.000 0.658 54 T N -2.757 111.814 114.554 0.028 0.000 2.906 54 T HA 0.675 5.028 4.350 0.005 0.000 0.295 54 T C -0.453 174.267 174.700 0.034 0.000 1.075 54 T CA -0.369 61.753 62.100 0.036 0.000 1.005 54 T CB 1.769 70.660 68.868 0.038 0.000 1.136 54 T HN 0.718 nan 8.240 nan 0.000 0.498 58 I N 5.609 125.867 120.570 -0.520 0.000 2.530 58 I HA 0.805 4.977 4.170 0.005 0.000 0.297 58 I C -0.849 175.063 176.117 -0.343 0.000 1.011 58 I CA -0.199 60.660 61.300 -0.734 0.000 1.107 58 I CB 1.786 38.935 38.000 -1.419 0.000 1.285 58 I HN 0.941 nan 8.210 nan 0.000 0.436 59 Q N 5.056 124.731 119.800 -0.208 0.000 2.426 59 Q HA 0.320 4.662 4.340 0.005 0.000 0.278 59 Q C -1.347 174.632 176.000 -0.034 0.000 1.007 59 Q CA -0.817 54.920 55.803 -0.110 0.000 0.850 59 Q CB 1.718 30.420 28.738 -0.059 0.000 1.427 59 Q HN 0.670 nan 8.270 nan 0.000 0.391 60 D N 0.522 120.920 120.400 -0.003 0.000 2.708 60 D HA -0.153 4.490 4.640 0.005 0.000 0.236 60 D C 0.179 176.500 176.300 0.035 0.000 1.146 60 D CA 1.674 55.698 54.000 0.040 0.000 0.662 60 D CB -1.295 39.537 40.800 0.054 0.000 1.059 60 D HN 0.795 nan 8.370 nan 0.000 0.428 61 G N -0.508 108.309 108.800 0.027 0.000 2.557 61 G HA2 0.400 4.363 3.960 0.005 0.000 0.292 61 G HA3 0.400 4.363 3.960 0.005 0.000 0.292 61 G C 1.239 176.150 174.900 0.018 0.000 1.237 61 G CA 0.264 45.378 45.100 0.023 0.000 0.978 61 G HN 0.142 nan 8.290 nan 0.000 0.498 62 T N -3.748 110.803 114.554 -0.005 0.000 3.067 62 T HA 0.063 4.415 4.350 0.005 0.000 0.257 62 T C 1.738 176.397 174.700 -0.068 0.000 1.105 62 T CA 1.552 63.647 62.100 -0.009 0.000 1.104 62 T CB 0.177 69.041 68.868 -0.006 0.000 0.925 62 T HN 0.324 nan 8.240 nan 0.000 0.498 63 T N 0.424 114.871 114.554 -0.178 0.000 3.085 63 T HA 0.388 4.741 4.350 0.005 0.000 0.241 63 T C -0.425 173.949 174.700 -0.544 0.000 0.988 63 T CA -0.046 61.789 62.100 -0.440 0.000 1.117 63 T CB 0.092 68.524 68.868 -0.727 0.000 0.978 63 T HN 0.283 nan 8.240 nan 0.000 0.454 64 F N 2.007 121.977 119.950 0.033 0.000 2.426 64 F HA 0.496 5.026 4.527 0.005 0.000 0.348 64 F C 1.208 176.999 175.800 -0.015 0.000 1.124 64 F CA -1.814 56.201 58.000 0.025 0.000 1.008 64 F CB 1.474 40.481 39.000 0.011 0.000 1.139 64 F HN 0.022 nan 8.300 nan 0.000 0.452 65 E N 1.742 122.053 120.200 0.184 0.000 2.046 65 E HA -0.084 4.269 4.350 0.005 0.000 0.190 65 E C 0.082 176.610 176.600 -0.120 0.000 0.982 65 E CA 1.130 57.584 56.400 0.091 0.000 0.800 65 E CB 0.417 30.248 29.700 0.218 0.000 0.756 65 E HN 0.417 nan 8.360 nan 0.000 0.449 66 K N -1.214 119.046 120.400 -0.233 0.000 2.546 66 K HA 0.581 4.904 4.320 0.005 0.000 0.264 66 K C -1.343 175.135 176.600 -0.204 0.000 0.937 66 K CA -0.077 55.924 56.287 -0.477 0.000 0.833 66 K CB 2.330 33.954 32.500 -1.460 0.000 1.378 66 K HN 0.162 nan 8.250 nan 0.000 0.432 67 G N 0.098 108.775 108.800 -0.205 0.000 2.519 67 G HA2 0.553 4.516 3.960 0.005 0.000 0.292 67 G HA3 0.553 4.516 3.960 0.005 0.000 0.292 67 G C -1.365 173.504 174.900 -0.053 0.000 1.507 67 G CA -0.215 44.804 45.100 -0.135 0.000 0.806 67 G HN 0.753 nan 8.290 nan 0.000 0.523 68 G N -1.405 107.404 108.800 0.015 0.000 2.718 68 G HA2 0.720 4.682 3.960 0.005 0.000 0.295 68 G HA3 0.720 4.682 3.960 0.005 0.000 0.295 68 G C -1.716 173.213 174.900 0.048 0.000 1.421 68 G CA -0.538 44.613 45.100 0.086 0.000 0.902 68 G HN 1.311 nan 8.290 nan 0.000 0.501 69 V N 2.320 122.263 119.914 0.048 0.000 2.524 69 V HA 0.503 4.626 4.120 0.005 0.000 0.297 69 V C -0.634 175.443 176.094 -0.028 0.000 1.035 69 V CA -1.105 61.163 62.300 -0.053 0.000 0.867 69 V CB 1.543 33.262 31.823 -0.174 0.000 1.004 69 V HN 0.793 nan 8.190 nan 0.000 0.426 70 N N 3.373 122.061 118.700 -0.020 0.000 2.272 70 N HA 0.690 5.433 4.740 0.005 0.000 0.305 70 N C -1.842 173.672 175.510 0.007 0.000 1.103 70 N CA -0.288 52.761 53.050 -0.002 0.000 0.791 70 N CB 2.658 41.146 38.487 0.002 0.000 1.356 70 N HN 0.375 nan 8.380 nan 0.000 0.486 71 V N 1.679 121.600 119.914 0.012 0.000 2.483 71 V HA 0.451 4.574 4.120 0.005 0.000 0.297 71 V C -0.558 175.544 176.094 0.015 0.000 1.027 71 V CA -0.512 61.801 62.300 0.021 0.000 0.855 71 V CB 1.556 33.389 31.823 0.017 0.000 0.995 71 V HN 0.698 nan 8.190 nan 0.000 0.424 72 S N 3.305 119.008 115.700 0.004 0.000 2.526 72 S HA 0.848 5.321 4.470 0.005 0.000 0.293 72 S C -0.805 173.752 174.600 -0.071 0.000 1.092 72 S CA -0.597 57.591 58.200 -0.020 0.000 0.980 72 S CB 2.192 65.380 63.200 -0.020 0.000 1.048 72 S HN 0.453 nan 8.310 nan 0.000 0.483 73 V N 2.230 122.085 119.914 -0.097 0.000 2.789 73 V HA 0.798 4.921 4.120 0.005 0.000 0.311 73 V C -0.821 175.113 176.094 -0.267 0.000 1.073 73 V CA -0.690 61.471 62.300 -0.231 0.000 0.921 73 V CB 1.930 33.713 31.823 -0.067 0.000 1.009 73 V HN 0.641 nan 8.190 nan 0.000 0.426 74 V N 4.639 124.210 119.914 -0.571 0.000 2.808 74 V HA 0.729 4.852 4.120 0.005 0.000 0.308 74 V C -2.066 173.516 176.094 -0.854 0.000 1.099 74 V CA -0.298 61.722 62.300 -0.468 0.000 0.920 74 V CB 2.226 33.858 31.823 -0.317 0.000 1.014 74 V HN 0.767 nan 8.190 nan 0.000 0.425 75 Y N 3.962 123.945 120.300 -0.528 0.000 2.536 75 Y HA 0.989 5.542 4.550 0.004 0.000 0.347 75 Y C 0.668 176.253 175.900 -0.524 0.000 1.000 75 Y CA 0.247 57.974 58.100 -0.622 0.000 1.051 75 Y CB 2.610 40.901 38.460 -0.281 0.000 1.259 75 Y HN 1.064 nan 8.280 nan 0.000 0.468 76 G N 0.742 109.310 108.800 -0.386 0.000 2.317 76 G HA2 0.354 4.317 3.960 0.005 0.000 0.293 76 G HA3 0.354 4.317 3.960 0.005 0.000 0.293 76 G C -2.165 172.801 174.900 0.109 0.000 1.287 76 G CA -1.115 43.968 45.100 -0.027 0.000 0.850 76 G HN 0.408 nan 8.290 nan 0.000 0.515 77 Q N -0.421 119.478 119.800 0.167 0.000 2.330 77 Q HA 0.560 4.903 4.340 0.005 0.000 0.269 77 Q C -1.202 174.845 176.000 0.078 0.000 1.022 77 Q CA -0.875 55.000 55.803 0.120 0.000 0.796 77 Q CB 2.739 31.512 28.738 0.060 0.000 1.271 77 Q HN 0.302 nan 8.270 nan 0.000 0.450 78 L N 2.744 123.972 121.223 0.009 0.000 2.283 78 L HA 0.185 4.528 4.340 0.005 0.000 0.287 78 L C 0.331 177.186 176.870 -0.025 0.000 1.073 78 L CA 0.361 55.148 54.840 -0.088 0.000 0.822 78 L CB 0.950 42.908 42.059 -0.168 0.000 1.186 78 L HN 0.686 nan 8.230 nan 0.000 0.436 79 S N 4.438 120.127 115.700 -0.019 0.000 2.580 79 S HA 0.242 4.715 4.470 0.005 0.000 0.266 79 S C -1.715 172.882 174.600 -0.004 0.000 1.354 79 S CA -0.831 57.368 58.200 -0.003 0.000 1.008 79 S CB 0.264 63.462 63.200 -0.002 0.000 0.898 79 S HN 0.507 nan 8.310 nan 0.000 0.555 80 P HA -0.077 nan 4.420 nan 0.000 0.216 80 P C 1.509 178.807 177.300 -0.003 0.000 1.150 80 P CA 1.982 65.085 63.100 0.005 0.000 0.843 80 P CB -0.233 31.472 31.700 0.009 0.000 0.787 81 A N -0.480 122.336 122.820 -0.006 0.000 1.968 81 A HA -0.002 4.320 4.320 0.005 0.000 0.217 81 A C 2.248 179.821 177.584 -0.019 0.000 1.169 81 A CA 1.706 53.736 52.037 -0.011 0.000 0.638 81 A CB -1.416 17.578 19.000 -0.009 0.000 0.812 81 A HN 0.188 nan 8.150 nan 0.000 0.446 82 A N -0.429 122.376 122.820 -0.025 0.000 1.873 82 A HA 0.034 4.357 4.320 0.005 0.000 0.215 82 A C 2.175 179.734 177.584 -0.042 0.000 1.186 82 A CA 1.644 53.656 52.037 -0.042 0.000 0.616 82 A CB -0.896 18.066 19.000 -0.063 0.000 0.823 82 A HN 0.361 nan 8.150 nan 0.000 0.442 83 V N -0.248 119.648 119.914 -0.029 0.000 2.407 83 V HA -0.207 3.915 4.120 0.005 0.000 0.248 83 V C 2.752 178.840 176.094 -0.009 0.000 1.055 83 V CA 2.279 64.572 62.300 -0.011 0.000 1.049 83 V CB -0.746 31.083 31.823 0.010 0.000 0.662 83 V HN 0.638 nan 8.190 nan 0.000 0.455 84 S N -0.744 114.949 115.700 -0.012 0.000 2.447 84 S HA 0.063 4.536 4.470 0.005 0.000 0.233 84 S C 1.131 175.715 174.600 -0.025 0.000 1.006 84 S CA 0.738 58.929 58.200 -0.016 0.000 0.957 84 S CB -0.267 62.924 63.200 -0.014 0.000 0.773 84 S HN 0.639 nan 8.310 nan 0.000 0.507 88 A N 2.552 125.287 122.820 -0.142 0.000 1.971 88 A HA -0.235 4.088 4.320 0.005 0.000 0.222 88 A C 1.280 178.705 177.584 -0.264 0.000 1.182 88 A CA 2.459 54.392 52.037 -0.174 0.000 0.649 88 A CB -0.491 18.416 19.000 -0.154 0.000 0.818 88 A HN 0.556 nan 8.150 nan 0.000 0.458 89 D N -2.869 117.259 120.400 -0.453 0.000 2.650 89 D HA 0.105 4.748 4.640 0.005 0.000 0.265 89 D C -0.722 175.013 176.300 -0.942 0.000 1.339 89 D CA -0.309 53.324 54.000 -0.612 0.000 0.816 89 D CB -0.369 40.065 40.800 -0.609 0.000 1.091 89 D HN 0.468 nan 8.370 nan 0.000 0.483 90 H N 1.752 120.593 119.070 -0.381 0.000 2.991 90 H HA 0.145 4.704 4.556 0.004 0.000 0.304 90 H C 1.271 176.428 175.328 -0.286 0.000 1.040 90 H CA -0.468 55.275 56.048 -0.508 0.000 1.410 90 H CB 1.968 31.267 29.762 -0.772 0.000 1.529 90 H HN 0.118 nan 8.280 nan 0.000 0.509 91 K N 1.460 121.774 120.400 -0.144 0.000 2.173 91 K HA -0.149 4.174 4.320 0.005 0.000 0.207 91 K C 0.244 176.810 176.600 -0.057 0.000 1.046 91 K CA 1.577 57.809 56.287 -0.092 0.000 0.929 91 K CB 0.296 32.748 32.500 -0.080 0.000 0.720 91 K HN 0.167 nan 8.250 nan 0.000 0.453 92 N N 0.339 119.012 118.700 -0.045 0.000 2.184 92 N HA 0.066 4.808 4.740 0.005 0.000 0.206 92 N C -0.681 174.851 175.510 0.035 0.000 1.151 92 N CA -0.242 52.799 53.050 -0.014 0.000 0.878 92 N CB 0.494 38.955 38.487 -0.044 0.000 1.014 92 N HN 0.118 nan 8.380 nan 0.000 0.512 93 L N 3.452 124.704 121.223 0.048 0.000 2.385 93 L HA 0.173 4.516 4.340 0.005 0.000 0.281 93 L C 0.347 177.249 176.870 0.053 0.000 1.106 93 L CA -0.165 54.729 54.840 0.090 0.000 0.856 93 L CB 0.103 42.216 42.059 0.090 0.000 1.186 93 L HN 0.069 nan 8.230 nan 0.000 0.453 94 R N 4.018 124.556 120.500 0.062 0.000 2.832 94 R HA 0.262 4.604 4.340 0.005 0.000 0.271 94 R C 0.616 176.943 176.300 0.046 0.000 0.996 94 R CA -0.824 55.302 56.100 0.043 0.000 0.977 94 R CB 0.347 30.671 30.300 0.040 0.000 1.168 94 R HN 0.571 nan 8.270 nan 0.000 0.482 95 L N 1.299 122.540 121.223 0.031 0.000 1.991 95 L HA -0.076 4.267 4.340 0.005 0.000 0.221 95 L C -1.179 175.714 176.870 0.038 0.000 1.079 95 L CA 2.239 57.096 54.840 0.028 0.000 0.778 95 L CB -1.326 40.745 42.059 0.019 0.000 0.893 95 L HN 0.772 nan 8.230 nan 0.000 0.437 108 G N 0.190 109.011 108.800 0.034 0.000 2.562 108 G HA2 0.531 4.493 3.960 0.005 0.000 0.275 108 G HA3 0.531 4.493 3.960 0.005 0.000 0.275 108 G C -0.556 174.375 174.900 0.051 0.000 1.196 108 G CA -0.578 44.543 45.100 0.036 0.000 0.908 108 G HN 0.428 nan 8.290 nan 0.000 0.524 109 V N 0.273 120.220 119.914 0.054 0.000 2.483 109 V HA 0.489 4.612 4.120 0.005 0.000 0.295 109 V C 0.147 176.280 176.094 0.064 0.000 1.035 109 V CA -1.032 61.314 62.300 0.077 0.000 0.896 109 V CB 1.317 33.194 31.823 0.090 0.000 0.986 109 V HN 0.746 nan 8.190 nan 0.000 0.447 110 K N 5.635 126.070 120.400 0.057 0.000 2.295 110 K HA 0.438 4.761 4.320 0.005 0.000 0.270 110 K C -0.770 175.662 176.600 -0.279 0.000 1.011 110 K CA 0.110 56.340 56.287 -0.095 0.000 0.953 110 K CB 0.805 33.254 32.500 -0.086 0.000 0.956 110 K HN 0.644 nan 8.250 nan 0.000 0.477 111 F N 0.605 120.100 119.950 -0.759 0.000 2.662 111 F HA 0.671 5.201 4.527 0.004 0.000 0.312 111 F C -1.802 173.417 175.800 -0.968 0.000 1.113 111 F CA -1.690 55.767 58.000 -0.905 0.000 0.951 111 F CB 1.017 39.583 39.000 -0.723 0.000 1.344 111 F HN 0.434 nan 8.300 nan 0.000 0.462 112 F N 1.521 120.647 119.950 -1.374 0.000 2.578 112 F HA 0.900 5.430 4.527 0.004 0.000 0.311 112 F C -1.534 173.663 175.800 -1.004 0.000 1.094 112 F CA -0.571 56.676 58.000 -1.255 0.000 0.923 112 F CB 1.895 40.503 39.000 -0.652 0.000 1.230 112 F HN 1.067 nan 8.300 nan 0.000 0.450 113 A N 3.176 124.931 122.820 -1.775 0.000 2.594 113 A HA 0.839 5.162 4.320 0.005 0.000 0.295 113 A C -1.377 175.550 177.584 -1.095 0.000 1.071 113 A CA -0.186 51.205 52.037 -1.077 0.000 0.685 113 A CB 0.855 19.570 19.000 -0.474 0.000 1.285 113 A HN 1.812 nan 8.150 nan 0.000 0.405 114 C N -0.721 118.279 119.300 -0.500 0.000 3.311 114 C HA 1.053 5.515 4.460 0.005 0.000 0.325 114 C C -0.002 174.984 174.990 -0.006 0.000 1.352 114 C CA 0.054 58.915 59.018 -0.262 0.000 1.308 114 C CB 1.187 28.836 27.740 -0.150 0.000 1.619 114 C HN 2.613 nan 8.230 nan 0.000 0.469 115 G N 0.294 109.118 108.800 0.041 0.000 2.519 115 G HA2 0.603 4.566 3.960 0.005 0.000 0.292 115 G HA3 0.603 4.566 3.960 0.005 0.000 0.292 115 G C -2.367 172.601 174.900 0.114 0.000 1.507 115 G CA -0.417 44.757 45.100 0.122 0.000 0.806 115 G HN 1.603 nan 8.290 nan 0.000 0.523 116 L N 1.136 122.464 121.223 0.175 0.000 2.329 116 L HA 0.876 5.219 4.340 0.005 0.000 0.279 116 L C 0.363 177.277 176.870 0.073 0.000 1.014 116 L CA -0.384 54.544 54.840 0.148 0.000 0.814 116 L CB 1.961 44.191 42.059 0.284 0.000 1.257 116 L HN 0.972 nan 8.230 nan 0.000 0.424 120 I N 6.303 126.551 120.570 -0.537 0.000 2.498 120 I HA 0.601 4.774 4.170 0.005 0.000 0.290 120 I C -0.731 175.183 176.117 -0.337 0.000 1.032 120 I CA -0.415 60.670 61.300 -0.359 0.000 1.073 120 I CB 2.081 39.921 38.000 -0.266 0.000 1.251 120 I HN 0.665 nan 8.210 nan 0.000 0.426 121 H N 6.000 125.117 119.070 0.078 0.000 2.685 121 H HA 0.349 4.908 4.556 0.005 0.000 0.307 121 H C -2.440 173.061 175.328 0.288 0.000 1.017 121 H CA -1.545 54.612 56.048 0.182 0.000 1.237 121 H CB 1.930 31.827 29.762 0.226 0.000 1.409 121 H HN 0.264 nan 8.280 nan 0.000 0.488 122 P HA 0.009 nan 4.420 nan 0.000 0.274 122 P C 1.095 178.497 177.300 0.171 0.000 1.237 122 P CA -0.348 62.952 63.100 0.332 0.000 0.793 122 P CB 1.990 33.832 31.700 0.237 0.000 0.977 123 V N 0.232 120.193 119.914 0.078 0.000 2.307 123 V HA -0.121 4.002 4.120 0.005 0.000 0.245 123 V C 1.487 177.530 176.094 -0.085 0.000 1.045 123 V CA 1.464 63.800 62.300 0.061 0.000 1.024 123 V CB -1.096 30.776 31.823 0.081 0.000 0.651 123 V HN 0.676 nan 8.190 nan 0.000 0.449 124 N N 1.650 120.257 118.700 -0.155 0.000 2.442 124 N HA 0.059 4.802 4.740 0.005 0.000 0.265 124 N C -1.564 173.775 175.510 -0.283 0.000 1.138 124 N CA -1.536 51.275 53.050 -0.398 0.000 0.956 124 N CB 1.744 40.151 38.487 -0.132 0.000 1.067 124 N HN 0.148 nan 8.380 nan 0.000 0.474 125 P HA -0.111 nan 4.420 nan 0.000 0.228 125 P C 0.541 177.785 177.300 -0.094 0.000 1.151 125 P CA 1.142 64.058 63.100 -0.307 0.000 0.770 125 P CB 0.171 31.584 31.700 -0.479 0.000 0.786 126 H N -0.377 118.797 119.070 0.174 0.000 2.548 126 H HA 0.278 4.837 4.556 0.005 0.000 0.268 126 H C 0.969 176.414 175.328 0.195 0.000 0.975 126 H CA 0.296 56.554 56.048 0.351 0.000 1.195 126 H CB 0.211 30.110 29.762 0.230 0.000 1.397 126 H HN 0.136 nan 8.280 nan 0.000 0.572 127 A N 2.617 125.534 122.820 0.162 0.000 2.312 127 A HA 0.452 4.775 4.320 0.005 0.000 0.328 127 A C -2.252 175.413 177.584 0.134 0.000 1.158 127 A CA -1.500 50.595 52.037 0.096 0.000 0.821 127 A CB 1.173 20.185 19.000 0.020 0.000 1.170 127 A HN -0.029 nan 8.150 nan 0.000 0.490 128 P HA 0.339 nan 4.420 nan 0.000 0.285 128 P C -0.319 177.143 177.300 0.270 0.000 1.269 128 P CA -0.158 63.056 63.100 0.190 0.000 0.844 128 P CB 1.255 33.053 31.700 0.163 0.000 1.094 129 T N 0.881 115.544 114.554 0.181 0.000 2.904 129 T HA 0.402 4.755 4.350 0.005 0.000 0.290 129 T C 0.091 174.807 174.700 0.026 0.000 1.018 129 T CA 0.476 62.643 62.100 0.112 0.000 1.075 129 T CB 0.265 69.208 68.868 0.125 0.000 0.986 129 T HN 0.463 nan 8.240 nan 0.000 0.523 130 T N 1.597 116.049 114.554 -0.169 0.000 2.909 130 T HA 0.536 4.889 4.350 0.005 0.000 0.299 130 T C -1.763 172.738 174.700 -0.333 0.000 1.073 130 T CA -0.694 61.283 62.100 -0.204 0.000 0.999 130 T CB 0.730 69.372 68.868 -0.377 0.000 1.098 130 T HN 0.658 nan 8.240 nan 0.000 0.477 131 H N 1.598 120.580 119.070 -0.148 0.000 2.600 131 H HA 0.793 5.352 4.556 0.005 0.000 0.357 131 H C -0.836 174.386 175.328 -0.177 0.000 1.106 131 H CA -0.569 55.391 56.048 -0.147 0.000 1.193 131 H CB 1.859 31.577 29.762 -0.074 0.000 1.594 131 H HN 0.572 nan 8.280 nan 0.000 0.526 132 L N 2.685 123.814 121.223 -0.156 0.000 2.445 132 L HA 0.546 4.889 4.340 0.005 0.000 0.262 132 L C -1.485 175.187 176.870 -0.329 0.000 0.974 132 L CA -0.485 54.170 54.840 -0.309 0.000 0.822 132 L CB 1.960 43.757 42.059 -0.437 0.000 1.339 132 L HN 0.853 nan 8.230 nan 0.000 0.409 133 N N 2.353 120.721 118.700 -0.554 0.000 2.493 133 N HA 0.485 5.228 4.740 0.005 0.000 0.279 133 N C -2.250 172.806 175.510 -0.757 0.000 1.082 133 N CA -0.437 52.355 53.050 -0.430 0.000 0.963 133 N CB 1.374 39.720 38.487 -0.235 0.000 1.627 133 N HN 0.492 nan 8.380 nan 0.000 0.499 134 Y N 1.804 122.047 120.300 -0.096 0.000 2.386 134 Y HA 0.510 5.063 4.550 0.004 0.000 0.334 134 Y C -0.206 175.780 175.900 0.144 0.000 1.002 134 Y CA -0.716 57.360 58.100 -0.039 0.000 1.068 134 Y CB 1.609 39.956 38.460 -0.188 0.000 1.203 134 Y HN 0.519 nan 8.280 nan 0.000 0.443 135 R N 1.177 121.896 120.500 0.365 0.000 2.817 135 R HA 0.761 5.104 4.340 0.005 0.000 0.268 135 R C -2.300 174.241 176.300 0.403 0.000 1.027 135 R CA -1.183 55.110 56.100 0.320 0.000 0.928 135 R CB 2.606 33.021 30.300 0.193 0.000 1.228 135 R HN 0.568 nan 8.270 nan 0.000 0.469 136 Y N 0.856 121.192 120.300 0.060 0.000 2.504 136 Y HA 0.670 5.223 4.550 0.005 0.000 0.344 136 Y C -2.106 173.675 175.900 -0.199 0.000 1.023 136 Y CA -1.581 56.407 58.100 -0.187 0.000 1.020 136 Y CB 2.242 40.535 38.460 -0.277 0.000 1.282 136 Y HN 0.677 nan 8.280 nan 0.000 0.454 137 F N 5.113 124.272 119.950 -1.318 0.000 2.578 137 F HA 0.636 5.165 4.527 0.004 0.000 0.311 137 F C -1.661 173.359 175.800 -1.299 0.000 1.094 137 F CA -0.446 56.815 58.000 -1.232 0.000 0.923 137 F CB 1.786 39.861 39.000 -1.542 0.000 1.230 137 F HN 0.616 nan 8.300 nan 0.000 0.450 138 E N 2.075 121.729 120.200 -0.909 0.000 2.363 138 E HA 0.505 4.858 4.350 0.005 0.000 0.281 138 E C -1.658 174.809 176.600 -0.221 0.000 0.953 138 E CA -1.080 55.133 56.400 -0.312 0.000 0.778 138 E CB 1.849 31.518 29.700 -0.052 0.000 1.220 138 E HN 0.550 nan 8.360 nan 0.000 0.431 139 T N -0.650 113.958 114.554 0.090 0.000 2.927 139 T HA 0.540 4.893 4.350 0.005 0.000 0.281 139 T C -0.598 174.311 174.700 0.348 0.000 0.998 139 T CA -0.671 61.503 62.100 0.122 0.000 1.019 139 T CB 0.674 69.663 68.868 0.202 0.000 1.061 139 T HN 0.459 nan 8.240 nan 0.000 0.518 140 W N 0.925 122.274 121.300 0.082 0.000 2.627 140 W HA 0.516 5.178 4.660 0.003 0.000 0.339 140 W C 0.291 176.853 176.519 0.071 0.000 1.058 140 W CA -1.596 55.789 57.345 0.067 0.000 1.223 140 W CB 0.407 29.897 29.460 0.051 0.000 1.389 140 W HN 0.801 nan 8.180 nan 0.000 0.541 141 N N 0.380 119.239 118.700 0.266 0.000 2.364 141 N HA 0.003 4.746 4.740 0.005 0.000 0.264 141 N C 1.239 176.834 175.510 0.142 0.000 1.263 141 N CA -0.604 52.542 53.050 0.160 0.000 0.959 141 N CB 0.809 39.353 38.487 0.096 0.000 1.204 141 N HN 0.247 nan 8.380 nan 0.000 0.550 142 Q N 0.589 120.447 119.800 0.098 0.000 2.170 142 Q HA -0.146 4.197 4.340 0.005 0.000 0.203 142 Q C 0.604 176.631 176.000 0.044 0.000 0.976 142 Q CA 1.277 57.129 55.803 0.081 0.000 0.858 142 Q CB -0.436 28.338 28.738 0.059 0.000 0.907 142 Q HN 0.687 nan 8.270 nan 0.000 0.433 143 D N -1.265 119.140 120.400 0.009 0.000 2.336 143 D HA 0.071 4.714 4.640 0.005 0.000 0.229 143 D C 1.054 177.282 176.300 -0.120 0.000 1.061 143 D CA 0.753 54.729 54.000 -0.040 0.000 0.875 143 D CB -0.106 40.671 40.800 -0.039 0.000 0.904 143 D HN 0.287 nan 8.370 nan 0.000 0.525 144 G N 0.198 108.913 108.800 -0.142 0.000 2.176 144 G HA2 -0.278 3.685 3.960 0.005 0.000 0.253 144 G HA3 -0.278 3.685 3.960 0.005 0.000 0.253 144 G C 0.529 175.072 174.900 -0.595 0.000 0.979 144 G CA 0.535 45.369 45.100 -0.444 0.000 0.641 144 G HN 0.774 nan 8.290 nan 0.000 0.530 145 T N -0.935 113.458 114.554 -0.270 0.000 2.816 145 T HA 0.613 4.965 4.350 0.005 0.000 0.282 145 T C -2.516 172.152 174.700 -0.053 0.000 0.993 145 T CA -1.507 60.477 62.100 -0.195 0.000 0.994 145 T CB 2.021 70.838 68.868 -0.085 0.000 1.025 145 T HN 0.041 nan 8.240 nan 0.000 0.529 146 P HA 0.206 nan 4.420 nan 0.000 0.271 146 P C 0.166 177.637 177.300 0.285 0.000 1.216 146 P CA -0.206 63.030 63.100 0.226 0.000 0.771 146 P CB 0.760 32.577 31.700 0.196 0.000 0.864 147 Q N 1.846 121.841 119.800 0.324 0.000 2.527 147 Q HA 0.119 4.461 4.340 0.005 0.000 0.194 147 Q C -0.228 175.943 176.000 0.284 0.000 0.963 147 Q CA 0.794 56.756 55.803 0.265 0.000 0.861 147 Q CB 0.381 29.252 28.738 0.222 0.000 1.051 147 Q HN 0.334 nan 8.270 nan 0.000 0.605 148 T N 2.224 116.940 114.554 0.269 0.000 2.779 148 T HA 0.456 4.809 4.350 0.005 0.000 0.280 148 T C -1.226 173.637 174.700 0.271 0.000 0.987 148 T CA -0.717 61.505 62.100 0.203 0.000 0.966 148 T CB 0.621 69.618 68.868 0.214 0.000 0.933 148 T HN 0.406 nan 8.240 nan 0.000 0.442 149 W N 2.617 124.025 121.300 0.179 0.000 3.075 149 W HA 0.729 5.392 4.660 0.004 0.000 0.334 149 W C -2.371 174.272 176.519 0.207 0.000 1.243 149 W CA -1.639 55.701 57.345 -0.008 0.000 1.170 149 W CB 0.834 30.292 29.460 -0.004 0.000 1.452 149 W HN 0.829 nan 8.180 nan 0.000 0.572 150 W N 0.492 121.965 121.300 0.288 0.000 3.057 150 W HA 0.706 5.368 4.660 0.004 0.000 0.328 150 W C -2.750 173.975 176.519 0.344 0.000 1.232 150 W CA -1.765 55.771 57.345 0.319 0.000 1.187 150 W CB 0.168 29.682 29.460 0.090 0.000 1.417 150 W HN 0.262 nan 8.180 nan 0.000 0.569 151 F N 1.605 122.092 119.950 0.895 0.000 2.556 151 F HA 0.923 5.453 4.527 0.005 0.000 0.327 151 F C 0.840 177.159 175.800 0.866 0.000 1.059 151 F CA -0.494 58.005 58.000 0.832 0.000 0.953 151 F CB 2.523 42.017 39.000 0.825 0.000 1.227 151 F HN 0.745 nan 8.300 nan 0.000 0.478 152 G N -0.469 108.822 108.800 0.818 0.000 2.690 152 G HA2 0.681 4.644 3.960 0.005 0.000 0.293 152 G HA3 0.681 4.644 3.960 0.005 0.000 0.293 152 G C -1.126 173.649 174.900 -0.209 0.000 1.399 152 G CA -0.445 44.844 45.100 0.315 0.000 0.890 152 G HN 1.029 nan 8.290 nan 0.000 0.485 153 G N -1.817 106.373 108.800 -1.016 0.000 2.320 153 G HA2 0.866 4.829 3.960 0.005 0.000 0.296 153 G HA3 0.866 4.829 3.960 0.005 0.000 0.296 153 G C -0.407 173.847 174.900 -1.076 0.000 1.306 153 G CA 0.460 44.938 45.100 -1.036 0.000 0.836 153 G HN 2.263 nan 8.290 nan 0.000 0.517 154 G N -1.993 106.190 108.800 -1.029 0.000 2.339 154 G HA2 0.751 4.714 3.960 0.005 0.000 0.302 154 G HA3 0.751 4.714 3.960 0.005 0.000 0.302 154 G C -1.027 173.419 174.900 -0.757 0.000 1.425 154 G CA 0.784 45.401 45.100 -0.803 0.000 0.899 154 G HN 2.377 nan 8.290 nan 0.000 0.619 155 A N 0.463 122.862 122.820 -0.701 0.000 2.547 155 A HA 0.889 5.212 4.320 0.005 0.000 0.297 155 A C -1.150 176.289 177.584 -0.242 0.000 1.056 155 A CA 0.286 52.133 52.037 -0.316 0.000 0.688 155 A CB 2.145 21.109 19.000 -0.059 0.000 1.282 155 A HN 1.920 nan 8.150 nan 0.000 0.400 156 D N 0.245 120.605 120.400 -0.066 0.000 2.643 156 D HA 0.653 5.296 4.640 0.005 0.000 0.283 156 D C -1.255 174.837 176.300 -0.347 0.000 1.242 156 D CA -0.464 53.429 54.000 -0.178 0.000 0.863 156 D CB 0.646 41.470 40.800 0.040 0.000 1.382 156 D HN 0.460 nan 8.370 nan 0.000 0.444 157 L N -0.603 120.359 121.223 -0.435 0.000 2.362 157 L HA 0.643 4.986 4.340 0.005 0.000 0.271 157 L C -0.557 176.274 176.870 -0.066 0.000 1.002 157 L CA -0.738 53.918 54.840 -0.308 0.000 0.818 157 L CB 2.493 44.268 42.059 -0.472 0.000 1.298 157 L HN 0.433 nan 8.230 nan 0.000 0.420 158 T N 2.971 117.542 114.554 0.027 0.000 2.934 158 T HA 0.361 4.714 4.350 0.005 0.000 0.328 158 T C -2.560 172.180 174.700 0.067 0.000 1.068 158 T CA -1.084 61.057 62.100 0.068 0.000 1.018 158 T CB 1.416 70.352 68.868 0.113 0.000 1.009 158 T HN 0.325 nan 8.240 nan 0.000 0.471 159 P HA 0.420 nan 4.420 nan 0.000 0.276 159 P C 0.044 177.352 177.300 0.013 0.000 1.244 159 P CA -0.352 62.789 63.100 0.068 0.000 0.801 159 P CB 1.676 33.433 31.700 0.095 0.000 1.006 160 S N 0.129 115.817 115.700 -0.020 0.000 2.696 160 S HA 0.160 4.633 4.470 0.005 0.000 0.172 160 S C 0.015 174.537 174.600 -0.130 0.000 0.767 160 S CA 0.292 58.391 58.200 -0.168 0.000 0.856 160 S CB -0.668 62.373 63.200 -0.264 0.000 0.782 160 S HN 0.404 nan 8.310 nan 0.000 0.582 161 Y N 1.878 122.152 120.300 -0.042 0.000 2.377 161 Y HA 0.440 4.993 4.550 0.005 0.000 0.330 161 Y C -0.094 175.768 175.900 -0.064 0.000 1.108 161 Y CA -1.192 56.868 58.100 -0.067 0.000 1.308 161 Y CB 0.159 38.579 38.460 -0.068 0.000 1.216 161 Y HN 0.175 nan 8.280 nan 0.000 0.518 162 L N 5.128 126.357 121.223 0.009 0.000 2.276 162 L HA 0.398 4.740 4.340 0.005 0.000 0.286 162 L C -1.743 174.941 176.870 -0.309 0.000 1.061 162 L CA -0.565 54.250 54.840 -0.042 0.000 0.807 162 L CB 0.097 42.176 42.059 0.033 0.000 1.177 162 L HN 0.442 nan 8.230 nan 0.000 0.429 163 Y N 3.666 124.044 120.300 0.130 0.000 2.426 163 Y HA 0.298 4.851 4.550 0.005 0.000 0.325 163 Y C 0.912 176.864 175.900 0.086 0.000 0.989 163 Y CA -0.583 57.580 58.100 0.104 0.000 1.284 163 Y CB 1.381 39.898 38.460 0.095 0.000 1.104 163 Y HN 0.680 nan 8.280 nan 0.000 0.481 164 E N 0.967 121.267 120.200 0.167 0.000 2.160 164 E HA -0.255 4.098 4.350 0.005 0.000 0.195 164 E C 1.844 178.512 176.600 0.113 0.000 0.991 164 E CA 1.518 57.997 56.400 0.132 0.000 0.810 164 E CB 0.156 29.933 29.700 0.129 0.000 0.742 164 E HN 0.788 nan 8.360 nan 0.000 0.466 165 E N 0.616 120.900 120.200 0.141 0.000 2.153 165 E HA -0.233 4.120 4.350 0.005 0.000 0.194 165 E C 0.906 177.567 176.600 0.101 0.000 0.988 165 E CA 1.324 57.787 56.400 0.104 0.000 0.811 165 E CB 0.092 29.851 29.700 0.098 0.000 0.746 165 E HN 0.201 nan 8.360 nan 0.000 0.466 166 D N -0.206 120.276 120.400 0.136 0.000 2.123 166 D HA -0.078 4.564 4.640 0.005 0.000 0.200 166 D C 1.852 178.234 176.300 0.136 0.000 0.976 166 D CA 1.296 55.372 54.000 0.126 0.000 0.831 166 D CB -0.675 40.211 40.800 0.142 0.000 0.974 166 D HN 0.355 nan 8.370 nan 0.000 0.469 167 G N 0.575 109.437 108.800 0.103 0.000 2.422 167 G HA2 -0.282 3.681 3.960 0.005 0.000 0.218 167 G HA3 -0.282 3.681 3.960 0.005 0.000 0.218 167 G C 1.546 176.523 174.900 0.129 0.000 1.146 167 G CA 0.491 45.637 45.100 0.078 0.000 0.769 167 G HN 0.278 nan 8.290 nan 0.000 0.547 168 Q N -0.708 119.122 119.800 0.050 0.000 2.084 168 Q HA -0.036 4.306 4.340 0.005 0.000 0.202 168 Q C 2.464 178.525 176.000 0.101 0.000 0.978 168 Q CA 1.101 56.927 55.803 0.038 0.000 0.844 168 Q CB -0.240 28.506 28.738 0.014 0.000 0.898 168 Q HN 0.439 nan 8.270 nan 0.000 0.426 169 L N -0.107 121.183 121.223 0.111 0.000 2.027 169 L HA -0.125 4.218 4.340 0.005 0.000 0.206 169 L C 1.999 178.955 176.870 0.142 0.000 1.074 169 L CA 1.557 56.454 54.840 0.096 0.000 0.745 169 L CB -0.596 41.512 42.059 0.082 0.000 0.898 169 L HN 0.145 nan 8.230 nan 0.000 0.433 170 F N -0.272 119.713 119.950 0.058 0.000 2.069 170 F HA -0.299 4.231 4.527 0.005 0.000 0.298 170 F C 2.657 178.528 175.800 0.119 0.000 1.113 170 F CA 2.158 60.211 58.000 0.088 0.000 1.214 170 F CB -0.374 38.638 39.000 0.020 0.000 0.978 170 F HN 0.254 nan 8.300 nan 0.000 0.474 171 H N -0.748 118.473 119.070 0.252 0.000 2.353 171 H HA -0.177 4.382 4.556 0.005 0.000 0.300 171 H C 2.175 177.473 175.328 -0.049 0.000 1.090 171 H CA 1.819 57.956 56.048 0.148 0.000 1.327 171 H CB -0.486 29.344 29.762 0.113 0.000 1.383 171 H HN 0.315 nan 8.280 nan 0.000 0.508 172 Q N 1.166 120.994 119.800 0.047 0.000 2.096 172 Q HA -0.091 4.252 4.340 0.005 0.000 0.204 172 Q C 2.452 178.374 176.000 -0.131 0.000 0.982 172 Q CA 1.184 56.937 55.803 -0.083 0.000 0.850 172 Q CB -0.452 28.261 28.738 -0.042 0.000 0.901 172 Q HN 0.430 nan 8.270 nan 0.000 0.422 173 L N -0.643 120.509 121.223 -0.118 0.000 2.156 173 L HA -0.156 4.187 4.340 0.005 0.000 0.208 173 L C 2.380 179.089 176.870 -0.268 0.000 1.095 173 L CA 1.033 55.756 54.840 -0.195 0.000 0.770 173 L CB -0.600 41.320 42.059 -0.231 0.000 0.914 173 L HN 0.418 nan 8.230 nan 0.000 0.439 174 H N -0.101 118.838 119.070 -0.219 0.000 2.436 174 H HA -0.125 4.434 4.556 0.005 0.000 0.294 174 H C 2.147 177.417 175.328 -0.097 0.000 1.048 174 H CA 1.130 57.094 56.048 -0.140 0.000 1.353 174 H CB 0.322 29.996 29.762 -0.147 0.000 1.414 174 H HN 0.285 nan 8.280 nan 0.000 0.536 175 K N 0.946 121.216 120.400 -0.217 0.000 2.057 175 K HA -0.139 4.184 4.320 0.005 0.000 0.207 175 K C 1.412 177.897 176.600 -0.192 0.000 1.049 175 K CA 1.616 57.608 56.287 -0.492 0.000 0.931 175 K CB 0.176 32.060 32.500 -1.025 0.000 0.714 175 K HN 0.100 nan 8.250 nan 0.000 0.440 176 D N 0.613 120.913 120.400 -0.166 0.000 2.123 176 D HA -0.163 4.479 4.640 0.005 0.000 0.196 176 D C 1.807 178.069 176.300 -0.064 0.000 0.992 176 D CA 1.429 55.365 54.000 -0.107 0.000 0.833 176 D CB -0.245 40.490 40.800 -0.107 0.000 0.954 176 D HN 0.389 nan 8.370 nan 0.000 0.455 177 A N 0.678 123.465 122.820 -0.055 0.000 1.877 177 A HA -0.115 4.208 4.320 0.005 0.000 0.216 177 A C 2.415 180.061 177.584 0.103 0.000 1.186 177 A CA 0.936 52.974 52.037 0.002 0.000 0.620 177 A CB -0.760 18.224 19.000 -0.025 0.000 0.822 177 A HN 0.205 nan 8.150 nan 0.000 0.443 178 L N -0.629 120.664 121.223 0.116 0.000 2.109 178 L HA -0.143 4.200 4.340 0.005 0.000 0.207 178 L C 1.822 178.765 176.870 0.121 0.000 1.086 178 L CA 1.114 56.053 54.840 0.164 0.000 0.760 178 L CB -0.620 41.548 42.059 0.182 0.000 0.910 178 L HN 0.261 nan 8.230 nan 0.000 0.437 179 D N 0.463 120.890 120.400 0.046 0.000 2.265 179 D HA -0.159 4.484 4.640 0.005 0.000 0.208 179 D C 1.994 178.275 176.300 -0.032 0.000 0.977 179 D CA 0.999 55.003 54.000 0.006 0.000 0.871 179 D CB -0.042 40.742 40.800 -0.027 0.000 0.925 179 D HN 0.273 nan 8.370 nan 0.000 0.485 180 K N -0.420 119.935 120.400 -0.075 0.000 2.442 180 K HA -0.084 4.239 4.320 0.005 0.000 0.198 180 K C 1.418 177.768 176.600 -0.417 0.000 1.042 180 K CA 0.749 56.893 56.287 -0.238 0.000 0.958 180 K CB 0.173 32.488 32.500 -0.308 0.000 0.766 180 K HN 0.413 nan 8.250 nan 0.000 0.474 181 H N -1.271 117.793 119.070 -0.011 0.000 2.426 181 H HA 0.132 4.691 4.556 0.005 0.000 0.286 181 H C -0.070 175.259 175.328 0.002 0.000 0.990 181 H CA 0.412 56.459 56.048 -0.001 0.000 1.237 181 H CB 1.023 30.788 29.762 0.005 0.000 1.466 181 H HN 0.016 nan 8.280 nan 0.000 0.525 182 D N 0.450 120.916 120.400 0.109 0.000 2.614 182 D HA -0.001 4.642 4.640 0.005 0.000 0.203 182 D C 0.707 177.020 176.300 0.021 0.000 1.312 182 D CA 0.060 54.090 54.000 0.050 0.000 0.889 182 D CB 1.235 42.066 40.800 0.051 0.000 1.615 182 D HN 0.189 nan 8.370 nan 0.000 0.567 183 T N 0.414 114.978 114.554 0.016 0.000 3.052 183 T HA -0.023 4.330 4.350 0.005 0.000 0.270 183 T C 1.545 176.255 174.700 0.017 0.000 1.147 183 T CA 1.051 63.163 62.100 0.022 0.000 1.089 183 T CB 0.056 68.935 68.868 0.018 0.000 0.875 183 T HN 0.312 nan 8.240 nan 0.000 0.541 184 A N 0.669 123.481 122.820 -0.013 0.000 2.169 184 A HA 0.430 4.752 4.320 0.005 0.000 0.212 184 A C 2.204 179.705 177.584 -0.139 0.000 1.153 184 A CA 0.147 52.159 52.037 -0.041 0.000 0.756 184 A CB -0.496 18.487 19.000 -0.029 0.000 0.813 184 A HN 0.543 nan 8.150 nan 0.000 0.471 185 L N -2.108 118.990 121.223 -0.208 0.000 2.044 185 L HA -0.135 4.208 4.340 0.005 0.000 0.205 185 L C 2.509 179.067 176.870 -0.520 0.000 1.075 185 L CA 1.614 56.115 54.840 -0.565 0.000 0.747 185 L CB -0.749 40.984 42.059 -0.543 0.000 0.903 185 L HN 0.543 nan 8.230 nan 0.000 0.435 186 Y N 1.748 121.915 120.300 -0.221 0.000 2.128 186 Y HA -0.179 4.374 4.550 0.005 0.000 0.284 186 Y C -0.458 175.454 175.900 0.021 0.000 1.154 186 Y CA 1.651 59.731 58.100 -0.034 0.000 1.149 186 Y CB -1.543 36.941 38.460 0.041 0.000 0.976 186 Y HN 0.090 nan 8.280 nan 0.000 0.505 187 P HA -0.166 nan 4.420 nan 0.000 0.219 187 P C 1.258 178.492 177.300 -0.111 0.000 1.146 187 P CA 2.026 65.055 63.100 -0.119 0.000 0.808 187 P CB -0.122 31.588 31.700 0.017 0.000 0.779 188 R N -1.532 118.883 120.500 -0.142 0.000 2.090 188 R HA 0.019 4.362 4.340 0.005 0.000 0.219 188 R C 1.579 177.967 176.300 0.147 0.000 1.100 188 R CA 1.021 57.087 56.100 -0.056 0.000 0.991 188 R CB -0.297 29.897 30.300 -0.178 0.000 0.893 188 R HN 0.049 nan 8.270 nan 0.000 0.443 189 F N 1.561 121.500 119.950 -0.019 0.000 2.615 189 F HA 0.187 4.717 4.527 0.004 0.000 0.297 189 F C 0.905 176.720 175.800 0.024 0.000 1.124 189 F CA 0.034 58.064 58.000 0.050 0.000 1.451 189 F CB -0.617 38.444 39.000 0.101 0.000 1.103 189 F HN -0.099 nan 8.300 nan 0.000 0.569 190 K N 2.026 122.432 120.400 0.010 0.000 2.451 190 K HA 0.007 4.329 4.320 0.005 0.000 0.280 190 K C -0.026 176.695 176.600 0.201 0.000 1.020 190 K CA 0.143 56.408 56.287 -0.037 0.000 1.008 190 K CB 0.358 32.604 32.500 -0.424 0.000 0.917 190 K HN 0.009 nan 8.250 nan 0.000 0.478 191 K N 5.283 125.892 120.400 0.348 0.000 2.621 191 K HA 0.145 4.468 4.320 0.005 0.000 0.233 191 K C -2.099 174.792 176.600 0.485 0.000 0.972 191 K CA -0.676 55.846 56.287 0.393 0.000 0.988 191 K CB 0.597 33.371 32.500 0.456 0.000 1.187 191 K HN 0.586 nan 8.250 nan 0.000 0.471 192 W N 6.550 127.962 121.300 0.187 0.000 2.533 192 W HA 0.262 4.925 4.660 0.004 0.000 0.291 192 W C 0.165 176.720 176.519 0.060 0.000 1.013 192 W CA -1.358 56.047 57.345 0.100 0.000 1.436 192 W CB 0.077 29.518 29.460 -0.032 0.000 1.291 192 W HN 0.624 nan 8.180 nan 0.000 0.396 193 C N 2.151 121.505 119.300 0.091 0.000 2.396 193 C HA -0.250 4.213 4.460 0.005 0.000 0.277 193 C C 2.107 176.751 174.990 -0.577 0.000 1.231 193 C CA 1.872 60.871 59.018 -0.030 0.000 1.775 193 C CB -1.009 26.795 27.740 0.106 0.000 2.036 193 C HN 0.610 nan 8.230 nan 0.000 0.484 194 D N 0.700 120.360 120.400 -1.233 0.000 2.190 194 D HA -0.146 4.497 4.640 0.005 0.000 0.200 194 D C 2.004 177.394 176.300 -1.518 0.000 0.992 194 D CA 1.149 53.921 54.000 -2.046 0.000 0.854 194 D CB -0.452 39.304 40.800 -1.740 0.000 0.936 194 D HN 0.608 nan 8.370 nan 0.000 0.462 195 E N -0.930 118.482 120.200 -1.314 0.000 2.267 195 E HA -0.166 4.186 4.350 0.005 0.000 0.197 195 E C 0.661 176.807 176.600 -0.757 0.000 0.998 195 E CA 0.700 56.507 56.400 -0.988 0.000 0.830 195 E CB 0.002 29.150 29.700 -0.920 0.000 0.751 195 E HN 0.534 nan 8.360 nan 0.000 0.491 196 Y N -1.890 118.286 120.300 -0.206 0.000 2.584 196 Y HA 0.114 4.667 4.550 0.005 0.000 0.254 196 Y C 1.140 177.046 175.900 0.011 0.000 1.177 196 Y CA -0.560 57.513 58.100 -0.045 0.000 1.216 196 Y CB 0.360 38.779 38.460 -0.069 0.000 1.172 196 Y HN -0.017 nan 8.280 nan 0.000 0.529 197 F N -0.186 119.735 119.950 -0.048 0.000 2.171 197 F HA -0.271 4.259 4.527 0.005 0.000 0.300 197 F C 2.406 178.145 175.800 -0.102 0.000 1.090 197 F CA 0.719 58.678 58.000 -0.070 0.000 1.293 197 F CB -1.437 37.519 39.000 -0.074 0.000 1.013 197 F HN 0.363 nan 8.300 nan 0.000 0.486 198 Y N -0.057 120.260 120.300 0.028 0.000 2.207 198 Y HA -0.191 4.362 4.550 0.005 0.000 0.287 198 Y C 2.136 177.929 175.900 -0.178 0.000 1.156 198 Y CA 1.192 59.217 58.100 -0.126 0.000 1.182 198 Y CB -1.443 36.930 38.460 -0.144 0.000 0.979 198 Y HN 0.065 nan 8.280 nan 0.000 0.521 199 I N 1.022 121.008 120.570 -0.973 0.000 2.248 199 I HA -0.243 3.930 4.170 0.005 0.000 0.248 199 I C 1.639 177.597 176.117 -0.265 0.000 1.107 199 I CA 2.098 62.981 61.300 -0.695 0.000 1.373 199 I CB -0.594 37.070 38.000 -0.559 0.000 1.055 199 I HN 0.556 nan 8.210 nan 0.000 0.418 200 T N -4.401 110.055 114.554 -0.164 0.000 3.252 200 T HA 0.215 4.568 4.350 0.005 0.000 0.286 200 T C 0.239 174.990 174.700 0.085 0.000 1.013 200 T CA -0.485 61.608 62.100 -0.011 0.000 0.914 200 T CB -0.406 68.446 68.868 -0.026 0.000 1.131 200 T HN 0.339 nan 8.240 nan 0.000 0.529 201 H N 0.233 119.293 119.070 -0.017 0.000 2.655 201 H HA -0.140 4.419 4.556 0.005 0.000 0.313 201 H C 0.563 175.868 175.328 -0.040 0.000 1.141 201 H CA 0.585 56.634 56.048 0.003 0.000 1.138 201 H CB -1.340 28.423 29.762 0.001 0.000 1.446 201 H HN 0.373 nan 8.280 nan 0.000 0.415 202 R N 2.023 122.510 120.500 -0.023 0.000 2.489 202 R HA 0.141 4.483 4.340 0.005 0.000 0.287 202 R C -0.324 175.819 176.300 -0.261 0.000 1.053 202 R CA -0.026 55.970 56.100 -0.174 0.000 1.036 202 R CB 0.505 30.627 30.300 -0.295 0.000 0.966 202 R HN 0.084 nan 8.270 nan 0.000 0.432 203 K N 4.773 125.033 120.400 -0.232 0.000 2.419 203 K HA 0.278 4.601 4.320 0.005 0.000 0.244 203 K C -0.743 175.699 176.600 -0.263 0.000 1.045 203 K CA -0.206 55.970 56.287 -0.185 0.000 1.004 203 K CB 1.133 33.590 32.500 -0.072 0.000 1.376 203 K HN 0.690 nan 8.250 nan 0.000 0.460 204 E N 0.487 120.423 120.200 -0.439 0.000 2.410 204 E HA 0.300 4.653 4.350 0.005 0.000 0.269 204 E C -0.680 175.871 176.600 -0.082 0.000 0.937 204 E CA -0.946 55.254 56.400 -0.333 0.000 0.793 204 E CB 1.559 30.935 29.700 -0.540 0.000 1.314 204 E HN 0.137 nan 8.360 nan 0.000 0.447 205 T N 1.996 116.561 114.554 0.019 0.000 2.908 205 T HA 0.053 4.406 4.350 0.005 0.000 0.301 205 T C 0.292 175.137 174.700 0.242 0.000 1.019 205 T CA 0.227 62.396 62.100 0.116 0.000 1.152 205 T CB 0.106 69.025 68.868 0.086 0.000 0.966 205 T HN 0.189 nan 8.240 nan 0.000 0.540 206 R N 1.342 121.986 120.500 0.241 0.000 2.694 206 R HA 0.516 4.859 4.340 0.005 0.000 0.268 206 R C 0.874 177.319 176.300 0.242 0.000 1.061 206 R CA -0.243 56.019 56.100 0.270 0.000 1.133 206 R CB 0.470 30.899 30.300 0.216 0.000 1.020 206 R HN 0.806 nan 8.270 nan 0.000 0.475 207 G N 0.130 109.105 108.800 0.292 0.000 2.866 207 G HA2 0.489 4.452 3.960 0.005 0.000 0.289 207 G HA3 0.489 4.452 3.960 0.005 0.000 0.289 207 G C 0.053 175.206 174.900 0.422 0.000 1.396 207 G CA -0.653 44.626 45.100 0.297 0.000 0.848 207 G HN 0.522 nan 8.290 nan 0.000 0.515 208 I N -0.183 120.552 120.570 0.275 0.000 3.812 208 I HA 0.332 4.505 4.170 0.005 0.000 0.292 208 I C 1.695 177.899 176.117 0.145 0.000 1.206 208 I CA 0.863 62.223 61.300 0.099 0.000 1.370 208 I CB 0.322 38.320 38.000 -0.003 0.000 1.328 208 I HN 0.967 nan 8.210 nan 0.000 0.453 209 G N 0.977 109.925 108.800 0.246 0.000 2.569 209 G HA2 0.024 3.987 3.960 0.005 0.000 0.259 209 G HA3 0.024 3.987 3.960 0.005 0.000 0.259 209 G C 0.157 175.163 174.900 0.176 0.000 1.263 209 G CA -0.178 45.119 45.100 0.329 0.000 0.928 209 G HN 0.838 nan 8.290 nan 0.000 0.572 210 G N -1.671 107.264 108.800 0.224 0.000 2.498 210 G HA2 0.647 4.610 3.960 0.005 0.000 0.181 210 G HA3 0.647 4.610 3.960 0.005 0.000 0.181 210 G C -0.744 174.102 174.900 -0.089 0.000 1.169 210 G CA 0.280 45.300 45.100 -0.132 0.000 0.992 210 G HN 2.197 nan 8.290 nan 0.000 0.490 211 I N -2.638 117.667 120.570 -0.442 0.000 2.646 211 I HA 0.923 5.096 4.170 0.005 0.000 0.299 211 I C -1.577 174.107 176.117 -0.721 0.000 1.036 211 I CA -1.172 59.976 61.300 -0.253 0.000 1.074 211 I CB 2.209 40.229 38.000 0.033 0.000 1.258 211 I HN 0.313 nan 8.210 nan 0.000 0.430 212 F N 5.071 125.038 119.950 0.028 0.000 2.628 212 F HA 0.709 5.238 4.527 0.005 0.000 0.309 212 F C -0.823 174.846 175.800 -0.218 0.000 1.108 212 F CA -0.595 57.306 58.000 -0.165 0.000 0.971 212 F CB 2.277 41.202 39.000 -0.125 0.000 1.279 212 F HN 0.613 nan 8.300 nan 0.000 0.441 213 F N -0.026 119.788 119.950 -0.227 0.000 2.654 213 F HA 0.863 5.392 4.527 0.004 0.000 0.308 213 F C -1.821 173.902 175.800 -0.129 0.000 1.108 213 F CA -0.789 56.934 58.000 -0.463 0.000 0.957 213 F CB 1.906 40.072 39.000 -1.389 0.000 1.309 213 F HN 0.356 nan 8.300 nan 0.000 0.446 214 D N 0.703 121.204 120.400 0.168 0.000 2.599 214 D HA 0.254 4.896 4.640 0.005 0.000 0.252 214 D C -0.947 175.476 176.300 0.205 0.000 1.232 214 D CA 0.077 54.184 54.000 0.178 0.000 0.819 214 D CB 2.269 43.078 40.800 0.015 0.000 1.401 214 D HN 0.840 nan 8.370 nan 0.000 0.429 215 D N 0.412 120.868 120.400 0.092 0.000 2.811 215 D HA -0.300 4.343 4.640 0.005 0.000 0.231 215 D C -1.146 175.298 176.300 0.239 0.000 1.157 215 D CA 0.710 54.617 54.000 -0.154 0.000 0.716 215 D CB -1.484 39.151 40.800 -0.276 0.000 1.077 215 D HN 0.249 nan 8.370 nan 0.000 0.428 216 Y N 1.211 121.738 120.300 0.378 0.000 2.452 216 Y HA 0.377 4.930 4.550 0.005 0.000 0.348 216 Y C 0.366 176.534 175.900 0.446 0.000 0.985 216 Y CA -0.240 58.085 58.100 0.375 0.000 1.214 216 Y CB 0.581 39.272 38.460 0.385 0.000 1.136 216 Y HN 0.133 nan 8.280 nan 0.000 0.523 217 D N 1.482 121.761 120.400 -0.202 0.000 2.651 217 D HA 0.023 4.666 4.640 0.005 0.000 0.280 217 D C 0.362 176.443 176.300 -0.364 0.000 1.496 217 D CA -0.038 53.734 54.000 -0.380 0.000 0.792 217 D CB -0.491 39.906 40.800 -0.672 0.000 1.144 217 D HN 0.651 nan 8.370 nan 0.000 0.470 218 E N 0.312 120.191 120.200 -0.535 0.000 2.347 218 E HA 0.066 4.419 4.350 0.005 0.000 0.196 218 E C 0.557 177.094 176.600 -0.105 0.000 1.008 218 E CA 0.564 56.801 56.400 -0.272 0.000 0.852 218 E CB 0.465 30.062 29.700 -0.171 0.000 0.783 218 E HN 0.249 nan 8.360 nan 0.000 0.505 219 R N 0.229 120.684 120.500 -0.075 0.000 2.950 219 R HA 0.175 4.518 4.340 0.005 0.000 0.253 219 R C -0.557 175.867 176.300 0.207 0.000 1.168 219 R CA -0.899 55.246 56.100 0.075 0.000 1.014 219 R CB 0.858 31.205 30.300 0.078 0.000 1.228 219 R HN -0.063 nan 8.270 nan 0.000 0.487 220 D N 2.232 122.727 120.400 0.158 0.000 2.493 220 D HA -0.014 4.629 4.640 0.005 0.000 0.240 220 D C -1.381 174.981 176.300 0.103 0.000 1.142 220 D CA -1.144 52.947 54.000 0.152 0.000 0.872 220 D CB 1.147 41.993 40.800 0.077 0.000 1.173 220 D HN 0.185 nan 8.370 nan 0.000 0.467 221 P HA -0.193 nan 4.420 nan 0.000 0.219 221 P C 1.145 178.371 177.300 -0.124 0.000 1.146 221 P CA 1.090 64.082 63.100 -0.179 0.000 0.808 221 P CB 0.429 31.690 31.700 -0.732 0.000 0.779 222 Q N 0.584 120.325 119.800 -0.099 0.000 2.167 222 Q HA -0.141 4.202 4.340 0.005 0.000 0.202 222 Q C 2.310 178.268 176.000 -0.072 0.000 0.970 222 Q CA 1.474 57.227 55.803 -0.083 0.000 0.855 222 Q CB -0.692 28.011 28.738 -0.057 0.000 0.911 222 Q HN 0.282 nan 8.270 nan 0.000 0.438 223 E N -0.517 119.656 120.200 -0.045 0.000 2.107 223 E HA -0.106 4.247 4.350 0.005 0.000 0.191 223 E C 1.788 178.298 176.600 -0.151 0.000 0.982 223 E CA 0.908 57.293 56.400 -0.024 0.000 0.809 223 E CB -0.027 29.700 29.700 0.045 0.000 0.756 223 E HN 0.469 nan 8.360 nan 0.000 0.459 224 I N 0.991 121.437 120.570 -0.207 0.000 2.394 224 I HA -0.241 3.932 4.170 0.005 0.000 0.251 224 I C 2.529 178.292 176.117 -0.591 0.000 1.136 224 I CA 0.316 61.376 61.300 -0.400 0.000 1.425 224 I CB -0.182 37.538 38.000 -0.466 0.000 1.079 224 I HN 0.194 nan 8.210 nan 0.000 0.425 225 L N 1.289 122.223 121.223 -0.481 0.000 2.046 225 L HA -0.135 4.208 4.340 0.005 0.000 0.208 225 L C 1.542 178.313 176.870 -0.166 0.000 1.077 225 L CA 1.751 56.422 54.840 -0.281 0.000 0.747 225 L CB -0.473 41.521 42.059 -0.109 0.000 0.896 225 L HN 0.047 nan 8.230 nan 0.000 0.432 229 E N 0.934 121.142 120.200 0.012 0.000 2.077 229 E HA -0.281 4.072 4.350 0.005 0.000 0.193 229 E C 1.495 178.139 176.600 0.072 0.000 0.989 229 E CA 1.993 58.455 56.400 0.102 0.000 0.800 229 E CB 0.035 29.760 29.700 0.041 0.000 0.746 229 E HN 0.653 nan 8.360 nan 0.000 0.452 230 D N 0.090 120.512 120.400 0.036 0.000 2.144 230 D HA -0.139 4.504 4.640 0.005 0.000 0.199 230 D C 2.025 178.317 176.300 -0.013 0.000 0.984 230 D CA 0.926 54.951 54.000 0.041 0.000 0.834 230 D CB -0.443 40.435 40.800 0.130 0.000 0.955 230 D HN 0.294 nan 8.370 nan 0.000 0.465 231 C N 0.209 119.463 119.300 -0.077 0.000 2.446 231 C HA -0.109 4.354 4.460 0.005 0.000 0.277 231 C C 2.549 177.477 174.990 -0.104 0.000 1.275 231 C CA -0.047 58.909 59.018 -0.102 0.000 1.727 231 C CB -1.250 26.401 27.740 -0.148 0.000 2.010 231 C HN 0.207 nan 8.230 nan 0.000 0.486 232 F N 1.564 121.389 119.950 -0.209 0.000 2.126 232 F HA -0.151 4.379 4.527 0.004 0.000 0.299 232 F C 2.044 177.855 175.800 0.019 0.000 1.096 232 F CA 1.923 59.885 58.000 -0.063 0.000 1.255 232 F CB -0.564 38.374 39.000 -0.103 0.000 0.997 232 F HN 0.259 nan 8.300 nan 0.000 0.479 233 D N -0.520 119.978 120.400 0.164 0.000 2.378 233 D HA 0.004 4.647 4.640 0.005 0.000 0.227 233 D C 1.913 178.204 176.300 -0.016 0.000 1.012 233 D CA 0.832 54.877 54.000 0.076 0.000 0.905 233 D CB -0.219 40.599 40.800 0.031 0.000 0.895 233 D HN 0.280 nan 8.370 nan 0.000 0.532 234 A N -0.522 122.229 122.820 -0.115 0.000 2.147 234 A HA 0.046 4.369 4.320 0.005 0.000 0.211 234 A C 1.703 179.106 177.584 -0.301 0.000 1.160 234 A CA -0.176 51.644 52.037 -0.362 0.000 0.781 234 A CB -0.322 18.181 19.000 -0.827 0.000 0.842 234 A HN 0.155 nan 8.150 nan 0.000 0.475 235 F N 0.898 120.754 119.950 -0.156 0.000 2.039 235 F HA -0.108 4.421 4.527 0.005 0.000 0.294 235 F C 1.885 177.761 175.800 0.127 0.000 1.130 235 F CA 1.854 59.878 58.000 0.041 0.000 1.189 235 F CB -0.427 38.665 39.000 0.153 0.000 0.983 235 F HN 0.135 nan 8.300 nan 0.000 0.471 236 L N 0.119 121.352 121.223 0.016 0.000 2.042 236 L HA -0.169 4.174 4.340 0.005 0.000 0.210 236 L C -0.470 176.356 176.870 -0.073 0.000 1.076 236 L CA 1.474 56.280 54.840 -0.056 0.000 0.749 236 L CB -2.032 40.088 42.059 0.101 0.000 0.893 236 L HN 0.156 nan 8.230 nan 0.000 0.432 237 P HA -0.151 nan 4.420 nan 0.000 0.216 237 P C 1.746 179.010 177.300 -0.060 0.000 1.150 237 P CA 1.767 64.835 63.100 -0.053 0.000 0.837 237 P CB 0.043 31.708 31.700 -0.060 0.000 0.786 238 S N -2.358 113.295 115.700 -0.080 0.000 2.371 238 S HA -0.127 4.346 4.470 0.005 0.000 0.219 238 S C 2.108 176.740 174.600 0.055 0.000 1.040 238 S CA 0.413 58.610 58.200 -0.005 0.000 0.958 238 S CB -1.714 61.482 63.200 -0.008 0.000 0.860 238 S HN -0.006 nan 8.310 nan 0.000 0.487 239 Y N 2.615 122.798 120.300 -0.195 0.000 2.181 239 Y HA 0.113 4.666 4.550 0.005 0.000 0.288 239 Y C 2.113 177.954 175.900 -0.099 0.000 1.146 239 Y CA 1.164 59.140 58.100 -0.207 0.000 1.164 239 Y CB -0.517 37.534 38.460 -0.681 0.000 0.982 239 Y HN 0.205 nan 8.280 nan 0.000 0.515 240 L N -1.342 119.819 121.223 -0.104 0.000 2.083 240 L HA -0.236 4.107 4.340 0.005 0.000 0.209 240 L C 2.258 179.069 176.870 -0.098 0.000 1.083 240 L CA 1.747 56.540 54.840 -0.078 0.000 0.752 240 L CB -0.985 41.075 42.059 0.003 0.000 0.899 240 L HN 0.169 nan 8.230 nan 0.000 0.433 241 T N 0.299 114.808 114.554 -0.075 0.000 2.708 241 T HA -0.145 4.208 4.350 0.005 0.000 0.266 241 T C 1.935 176.585 174.700 -0.084 0.000 1.037 241 T CA 1.349 63.412 62.100 -0.062 0.000 1.146 241 T CB -0.166 68.681 68.868 -0.036 0.000 0.865 241 T HN 0.178 nan 8.240 nan 0.000 0.435 242 I N 0.734 121.247 120.570 -0.095 0.000 2.142 242 I HA -0.156 4.017 4.170 0.005 0.000 0.240 242 I C 2.481 178.494 176.117 -0.174 0.000 1.078 242 I CA 0.996 62.233 61.300 -0.105 0.000 1.343 242 I CB -0.435 37.534 38.000 -0.052 0.000 1.046 242 I HN 0.080 nan 8.210 nan 0.000 0.405 243 V N 0.801 120.543 119.914 -0.287 0.000 2.343 243 V HA -0.291 3.832 4.120 0.005 0.000 0.247 243 V C 2.397 178.387 176.094 -0.174 0.000 1.051 243 V CA 1.805 63.946 62.300 -0.266 0.000 1.036 243 V CB -0.720 30.902 31.823 -0.337 0.000 0.654 243 V HN 0.378 nan 8.190 nan 0.000 0.451 244 K N 0.452 120.767 120.400 -0.141 0.000 2.097 244 K HA -0.190 4.133 4.320 0.005 0.000 0.206 244 K C 2.119 178.658 176.600 -0.101 0.000 1.049 244 K CA 1.718 57.943 56.287 -0.103 0.000 0.933 244 K CB -0.223 32.233 32.500 -0.074 0.000 0.717 244 K HN 0.597 nan 8.250 nan 0.000 0.442 245 R N -0.086 120.346 120.500 -0.114 0.000 2.313 245 R HA 0.102 4.445 4.340 0.005 0.000 0.199 245 R C 1.234 177.432 176.300 -0.171 0.000 0.958 245 R CA 0.505 56.529 56.100 -0.127 0.000 1.047 245 R CB 0.282 30.507 30.300 -0.125 0.000 0.955 245 R HN -0.030 nan 8.270 nan 0.000 0.481 246 R N 0.952 121.361 120.500 -0.153 0.000 2.492 246 R HA 0.053 4.396 4.340 0.005 0.000 0.219 246 R C 1.572 177.839 176.300 -0.055 0.000 0.886 246 R CA 0.831 56.846 56.100 -0.142 0.000 1.003 246 R CB -0.110 30.119 30.300 -0.117 0.000 1.345 246 R HN 0.335 nan 8.270 nan 0.000 0.631 247 K N 0.878 121.235 120.400 -0.071 0.000 2.281 247 K HA -0.035 4.287 4.320 0.005 0.000 0.203 247 K C 0.019 176.626 176.600 0.012 0.000 1.046 247 K CA 1.220 57.477 56.287 -0.050 0.000 0.938 247 K CB 0.161 32.586 32.500 -0.125 0.000 0.737 247 K HN -0.031 nan 8.250 nan 0.000 0.458 251 Y N -2.307 118.108 120.300 0.191 0.000 2.604 251 Y HA 0.705 5.258 4.550 0.005 0.000 0.331 251 Y C -0.702 175.295 175.900 0.162 0.000 1.158 251 Y CA -0.865 57.380 58.100 0.242 0.000 1.056 251 Y CB 0.877 39.525 38.460 0.314 0.000 1.330 251 Y HN 0.442 nan 8.280 nan 0.000 0.457 252 T N -0.906 113.750 114.554 0.171 0.000 2.934 252 T HA 0.304 4.656 4.350 0.005 0.000 0.283 252 T C 0.792 175.586 174.700 0.156 0.000 1.005 252 T CA -0.399 61.731 62.100 0.050 0.000 1.041 252 T CB 1.848 70.772 68.868 0.094 0.000 1.042 252 T HN 0.924 nan 8.240 nan 0.000 0.505 253 K N 0.871 121.319 120.400 0.080 0.000 2.074 253 K HA -0.163 4.160 4.320 0.005 0.000 0.209 253 K C 1.853 178.568 176.600 0.191 0.000 1.048 253 K CA 1.882 58.260 56.287 0.151 0.000 0.926 253 K CB -0.673 31.881 32.500 0.091 0.000 0.713 253 K HN 0.723 nan 8.250 nan 0.000 0.444 254 E N 0.734 121.028 120.200 0.157 0.000 2.110 254 E HA -0.154 4.198 4.350 0.005 0.000 0.193 254 E C 1.911 178.640 176.600 0.214 0.000 0.988 254 E CA 1.629 58.127 56.400 0.162 0.000 0.804 254 E CB -0.119 29.652 29.700 0.119 0.000 0.745 254 E HN 0.498 nan 8.360 nan 0.000 0.458 255 E N 0.376 120.725 120.200 0.249 0.000 2.077 255 E HA -0.245 4.108 4.350 0.005 0.000 0.193 255 E C 2.145 178.861 176.600 0.193 0.000 0.989 255 E CA 1.054 57.624 56.400 0.284 0.000 0.800 255 E CB -0.088 29.837 29.700 0.376 0.000 0.746 255 E HN 0.297 nan 8.360 nan 0.000 0.452 256 Q N 0.782 120.714 119.800 0.219 0.000 2.084 256 Q HA -0.238 4.105 4.340 0.005 0.000 0.202 256 Q C 2.131 178.163 176.000 0.053 0.000 0.978 256 Q CA 1.436 57.296 55.803 0.096 0.000 0.844 256 Q CB 0.103 28.980 28.738 0.232 0.000 0.898 256 Q HN 0.335 nan 8.270 nan 0.000 0.426 257 Q N -0.478 119.409 119.800 0.146 0.000 2.084 257 Q HA -0.199 4.144 4.340 0.005 0.000 0.202 257 Q C 1.803 177.879 176.000 0.126 0.000 0.978 257 Q CA 1.509 57.405 55.803 0.155 0.000 0.844 257 Q CB -0.420 28.437 28.738 0.200 0.000 0.898 257 Q HN 0.600 nan 8.270 nan 0.000 0.426 258 W N 1.375 122.664 121.300 -0.019 0.000 2.355 258 W HA -0.214 4.449 4.660 0.005 0.000 0.309 258 W C 1.484 177.934 176.519 -0.116 0.000 1.206 258 W CA 0.924 58.240 57.345 -0.048 0.000 1.284 258 W CB 0.103 29.546 29.460 -0.029 0.000 1.145 258 W HN 0.169 nan 8.180 nan 0.000 0.502 259 Q N 0.670 120.218 119.800 -0.421 0.000 2.170 259 Q HA -0.154 4.189 4.340 0.005 0.000 0.203 259 Q C 2.394 178.070 176.000 -0.539 0.000 0.976 259 Q CA 1.877 57.311 55.803 -0.616 0.000 0.858 259 Q CB -1.014 27.433 28.738 -0.486 0.000 0.907 259 Q HN 0.452 nan 8.270 nan 0.000 0.433 260 A N 0.385 122.941 122.820 -0.440 0.000 1.968 260 A HA -0.078 4.244 4.320 0.005 0.000 0.217 260 A C 2.126 179.386 177.584 -0.540 0.000 1.169 260 A CA 0.714 52.408 52.037 -0.571 0.000 0.638 260 A CB -0.439 18.113 19.000 -0.747 0.000 0.812 260 A HN 0.297 nan 8.150 nan 0.000 0.446 261 I N -0.006 120.314 120.570 -0.416 0.000 2.353 261 I HA -0.249 3.924 4.170 0.005 0.000 0.248 261 I C 2.672 178.517 176.117 -0.453 0.000 1.119 261 I CA 1.571 62.683 61.300 -0.313 0.000 1.417 261 I CB -0.253 37.702 38.000 -0.075 0.000 1.078 261 I HN 0.462 nan 8.210 nan 0.000 0.421 262 R N 0.356 120.395 120.500 -0.769 0.000 2.193 262 R HA 0.026 4.369 4.340 0.005 0.000 0.213 262 R C 1.717 177.782 176.300 -0.392 0.000 1.055 262 R CA 0.581 56.288 56.100 -0.655 0.000 0.995 262 R CB -0.149 29.603 30.300 -0.914 0.000 0.893 262 R HN 0.164 nan 8.270 nan 0.000 0.459 263 R N 0.477 120.746 120.500 -0.386 0.000 2.365 263 R HA 0.151 4.493 4.340 0.005 0.000 0.223 263 R C 0.508 176.657 176.300 -0.251 0.000 0.899 263 R CA 0.537 56.478 56.100 -0.265 0.000 1.059 263 R CB 0.618 30.776 30.300 -0.237 0.000 1.086 263 R HN 0.498 nan 8.270 nan 0.000 0.522 264 G N 2.483 111.098 108.800 -0.309 0.000 2.350 264 G HA2 -0.335 3.628 3.960 0.005 0.000 0.298 264 G HA3 -0.335 3.628 3.960 0.005 0.000 0.298 264 G C 0.913 175.583 174.900 -0.383 0.000 1.037 264 G CA 0.646 45.574 45.100 -0.287 0.000 1.074 264 G HN 0.289 nan 8.290 nan 0.000 0.511 265 R N -0.994 119.131 120.500 -0.624 0.000 2.070 265 R HA -0.129 4.214 4.340 0.005 0.000 0.233 265 R C 2.201 177.855 176.300 -1.077 0.000 1.137 265 R CA 2.105 57.681 56.100 -0.872 0.000 0.945 265 R CB -0.379 29.304 30.300 -1.029 0.000 0.845 265 R HN 0.670 nan 8.270 nan 0.000 0.430 266 Y N 0.500 120.371 120.300 -0.716 0.000 2.139 266 Y HA -0.279 4.274 4.550 0.005 0.000 0.282 266 Y C 2.521 178.227 175.900 -0.323 0.000 1.179 266 Y CA 1.147 58.894 58.100 -0.587 0.000 1.161 266 Y CB -0.623 37.657 38.460 -0.299 0.000 0.970 266 Y HN 0.008 nan 8.280 nan 0.000 0.511 267 V N -2.517 117.341 119.914 -0.093 0.000 2.719 267 V HA -0.101 4.021 4.120 0.005 0.000 0.252 267 V C 1.829 177.916 176.094 -0.013 0.000 1.065 267 V CA 1.422 63.706 62.300 -0.026 0.000 1.086 267 V CB -0.342 31.466 31.823 -0.025 0.000 0.700 267 V HN 0.237 nan 8.190 nan 0.000 0.467 268 E N 0.559 120.716 120.200 -0.073 0.000 2.153 268 E HA -0.090 4.262 4.350 0.005 0.000 0.194 268 E C 2.008 178.739 176.600 0.217 0.000 0.988 268 E CA 1.543 57.970 56.400 0.044 0.000 0.811 268 E CB -0.331 29.365 29.700 -0.007 0.000 0.746 268 E HN 0.795 nan 8.360 nan 0.000 0.466 269 F N 0.513 120.411 119.950 -0.086 0.000 2.113 269 F HA -0.133 4.397 4.527 0.005 0.000 0.297 269 F C 1.281 177.056 175.800 -0.042 0.000 1.103 269 F CA 0.190 58.160 58.000 -0.051 0.000 1.248 269 F CB 0.076 39.058 39.000 -0.030 0.000 0.999 269 F HN -0.001 nan 8.300 nan 0.000 0.475 270 N N 0.000 118.806 118.700 0.177 0.000 1.763 270 N HA 0.000 4.743 4.740 0.005 0.000 0.220 270 N CA 0.000 53.085 53.050 0.058 0.000 0.885 270 N CB 0.000 38.490 38.487 0.005 0.000 1.341 270 N HN 0.000 nan 8.380 nan 0.000 0.667