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 3h06_1_P DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.718 174.700 0.030 0.000 1.109 5 T CA 0.000 62.131 62.100 0.052 0.000 1.349 5 T CB 0.000 68.888 68.868 0.033 0.000 0.612 6 V N 3.148 123.090 119.914 0.046 0.000 2.585 6 V HA 0.190 4.311 4.120 0.002 0.000 0.296 6 V C 0.698 176.809 176.094 0.027 0.000 1.035 6 V CA -0.361 61.896 62.300 -0.071 0.000 1.084 6 V CB 1.109 32.696 31.823 -0.394 0.000 0.953 6 V HN 0.687 nan 8.190 nan 0.000 0.483 7 V N 6.614 126.511 119.914 -0.029 0.000 2.339 7 V HA 0.189 4.310 4.120 0.002 0.000 0.261 7 V C 0.143 176.230 176.094 -0.011 0.000 1.058 7 V CA -0.235 62.065 62.300 -0.000 0.000 0.897 7 V CB 1.286 33.096 31.823 -0.022 0.000 1.052 7 V HN 0.638 nan 8.190 nan 0.000 0.480 8 V N 4.596 124.539 119.914 0.049 0.000 2.406 8 V HA 0.313 4.434 4.120 0.002 0.000 0.272 8 V C 0.579 176.662 176.094 -0.018 0.000 1.043 8 V CA -0.066 62.248 62.300 0.023 0.000 0.915 8 V CB 1.682 33.568 31.823 0.104 0.000 0.988 8 V HN 0.856 nan 8.190 nan 0.000 0.466 9 T N 3.931 118.450 114.554 -0.058 0.000 2.875 9 T HA 0.617 4.969 4.350 0.002 0.000 0.284 9 T C -0.196 174.438 174.700 -0.109 0.000 0.995 9 T CA 0.058 62.108 62.100 -0.083 0.000 1.060 9 T CB 1.375 70.191 68.868 -0.086 0.000 0.967 9 T HN 0.951 nan 8.240 nan 0.000 0.476 10 T N 3.294 117.758 114.554 -0.150 0.000 2.671 10 T HA 0.700 5.052 4.350 0.002 0.000 0.300 10 T C -1.790 172.770 174.700 -0.233 0.000 1.238 10 T CA -0.677 61.314 62.100 -0.182 0.000 1.020 10 T CB 1.114 69.869 68.868 -0.189 0.000 1.503 10 T HN 0.686 nan 8.240 nan 0.000 0.497 11 I N 1.199 121.613 120.570 -0.260 0.000 2.827 11 I HA 0.507 4.679 4.170 0.002 0.000 0.298 11 I C -1.339 174.648 176.117 -0.216 0.000 1.235 11 I CA -1.294 59.832 61.300 -0.289 0.000 1.021 11 I CB 1.855 39.560 38.000 -0.492 0.000 1.259 11 I HN 0.613 nan 8.210 nan 0.000 0.427 12 L N 5.691 126.816 121.223 -0.163 0.000 2.407 12 L HA 0.288 4.629 4.340 0.002 0.000 0.282 12 L C -0.667 176.177 176.870 -0.044 0.000 1.110 12 L CA 0.433 55.220 54.840 -0.089 0.000 0.863 12 L CB 0.038 42.064 42.059 -0.054 0.000 1.207 12 L HN 0.471 nan 8.230 nan 0.000 0.454 13 E N 2.716 122.912 120.200 -0.007 0.000 2.404 13 E HA 0.177 4.528 4.350 0.002 0.000 0.298 13 E C -0.750 175.904 176.600 0.090 0.000 0.908 13 E CA -0.455 55.985 56.400 0.065 0.000 0.808 13 E CB 1.115 30.875 29.700 0.101 0.000 1.380 13 E HN 0.453 nan 8.360 nan 0.000 0.392 14 S N 3.863 119.526 115.700 -0.063 0.000 2.580 14 S HA 0.461 4.932 4.470 0.002 0.000 0.274 14 S C -1.685 172.445 174.600 -0.783 0.000 1.329 14 S CA -0.896 57.118 58.200 -0.309 0.000 1.036 14 S CB 1.165 64.226 63.200 -0.232 0.000 0.919 14 S HN 0.508 nan 8.310 nan 0.000 0.515 15 P HA 0.190 nan 4.420 nan 0.000 0.249 15 P C -0.158 176.697 177.300 -0.742 0.000 1.583 15 P CA -0.141 62.453 63.100 -0.843 0.000 0.988 15 P CB -0.365 30.799 31.700 -0.892 0.000 1.530 16 Y N 0.234 120.323 120.300 -0.352 0.000 2.176 16 Y HA 0.081 4.632 4.550 0.002 0.000 0.291 16 Y C 1.598 177.341 175.900 -0.263 0.000 1.122 16 Y CA 0.897 58.885 58.100 -0.187 0.000 1.128 16 Y CB -0.162 38.261 38.460 -0.062 0.000 1.005 16 Y HN -0.132 nan 8.280 nan 0.000 0.509 17 V N 2.164 122.047 119.914 -0.052 0.000 2.789 17 V HA 0.535 4.656 4.120 0.002 0.000 0.300 17 V C -1.305 174.755 176.094 -0.058 0.000 1.184 17 V CA -0.850 61.387 62.300 -0.104 0.000 0.930 17 V CB 1.547 33.297 31.823 -0.122 0.000 1.041 17 V HN 0.235 nan 8.190 nan 0.000 0.430 18 M N 5.553 125.150 119.600 -0.005 0.000 2.569 18 M HA 0.657 5.138 4.480 0.002 0.000 0.279 18 M C -1.081 175.298 176.300 0.130 0.000 1.253 18 M CA -0.924 54.405 55.300 0.047 0.000 0.867 18 M CB 2.159 34.769 32.600 0.017 0.000 1.727 18 M HN 0.460 nan 8.290 nan 0.000 0.467 19 M N 1.812 121.461 119.600 0.082 0.000 2.240 19 M HA 0.296 4.778 4.480 0.002 0.000 0.317 19 M C -0.172 176.174 176.300 0.076 0.000 1.087 19 M CA 0.736 56.038 55.300 0.003 0.000 1.176 19 M CB -0.348 32.133 32.600 -0.199 0.000 1.439 19 M HN 0.645 nan 8.290 nan 0.000 0.452 20 K N 1.118 121.571 120.400 0.087 0.000 2.098 20 K HA 0.202 4.524 4.320 0.002 0.000 0.258 20 K C 1.039 177.718 176.600 0.132 0.000 0.973 20 K CA -0.799 55.554 56.287 0.109 0.000 0.898 20 K CB 1.194 33.733 32.500 0.064 0.000 1.057 20 K HN 0.355 nan 8.250 nan 0.000 0.447 21 K N 1.184 121.640 120.400 0.093 0.000 2.137 21 K HA -0.244 4.077 4.320 0.002 0.000 0.216 21 K C 0.645 177.261 176.600 0.025 0.000 1.052 21 K CA 1.863 58.188 56.287 0.063 0.000 0.939 21 K CB -0.581 31.946 32.500 0.045 0.000 0.724 21 K HN 0.731 nan 8.250 nan 0.000 0.465 22 N N 0.229 118.929 118.700 0.002 0.000 2.679 22 N HA 0.031 4.772 4.740 0.002 0.000 0.302 22 N C 0.486 175.936 175.510 -0.099 0.000 1.941 22 N CA -0.290 52.715 53.050 -0.075 0.000 0.875 22 N CB -0.287 38.167 38.487 -0.054 0.000 1.278 22 N HN 0.367 nan 8.380 nan 0.000 0.490 23 H N 0.481 119.520 119.070 -0.052 0.000 2.456 23 H HA -0.044 4.513 4.556 0.002 0.000 0.296 23 H C 1.328 176.606 175.328 -0.082 0.000 1.079 23 H CA 1.658 57.648 56.048 -0.096 0.000 1.322 23 H CB 0.191 29.879 29.762 -0.124 0.000 1.388 23 H HN 0.347 nan 8.280 nan 0.000 0.538 24 E N 0.869 120.754 120.200 -0.525 0.000 2.418 24 E HA -0.098 4.253 4.350 0.002 0.000 0.197 24 E C 1.339 177.864 176.600 -0.125 0.000 1.026 24 E CA 0.601 56.839 56.400 -0.270 0.000 0.862 24 E CB -0.195 29.314 29.700 -0.319 0.000 0.799 24 E HN 0.575 nan 8.360 nan 0.000 0.518 25 M N 0.470 120.002 119.600 -0.114 0.000 2.501 25 M HA 0.257 4.738 4.480 0.002 0.000 0.261 25 M C 1.320 177.592 176.300 -0.047 0.000 1.129 25 M CA 0.315 55.574 55.300 -0.068 0.000 1.126 25 M CB -0.132 32.431 32.600 -0.061 0.000 1.359 25 M HN 0.002 nan 8.290 nan 0.000 0.471 26 L N -0.028 121.167 121.223 -0.047 0.000 2.472 26 L HA 0.373 4.714 4.340 0.002 0.000 0.256 26 L C 0.053 176.899 176.870 -0.041 0.000 1.111 26 L CA -0.576 54.239 54.840 -0.042 0.000 0.800 26 L CB 0.547 42.576 42.059 -0.049 0.000 1.286 26 L HN -0.062 nan 8.230 nan 0.000 0.479 27 E N -0.928 119.246 120.200 -0.043 0.000 2.288 27 E HA 0.532 4.883 4.350 0.002 0.000 0.268 27 E C 0.085 176.660 176.600 -0.042 0.000 0.885 27 E CA 0.327 56.706 56.400 -0.036 0.000 0.767 27 E CB 1.755 31.442 29.700 -0.023 0.000 1.220 27 E HN 0.685 nan 8.360 nan 0.000 0.427 28 G N 3.618 112.402 108.800 -0.026 0.000 2.661 28 G HA2 -0.466 3.495 3.960 0.002 0.000 0.327 28 G HA3 -0.466 3.495 3.960 0.002 0.000 0.327 28 G C 1.023 175.932 174.900 0.015 0.000 1.320 28 G CA 0.743 45.846 45.100 0.005 0.000 0.997 28 G HN 0.648 nan 8.290 nan 0.000 0.543 29 N N 1.114 119.837 118.700 0.038 0.000 2.247 29 N HA -0.067 4.674 4.740 0.002 0.000 0.189 29 N C 1.995 177.543 175.510 0.063 0.000 1.009 29 N CA 1.645 54.749 53.050 0.091 0.000 0.872 29 N CB -0.129 38.347 38.487 -0.019 0.000 0.980 29 N HN 0.552 nan 8.380 nan 0.000 0.436 30 E N 0.103 120.295 120.200 -0.014 0.000 2.418 30 E HA -0.035 4.316 4.350 0.002 0.000 0.197 30 E C 1.513 178.056 176.600 -0.096 0.000 1.026 30 E CA 0.243 56.629 56.400 -0.024 0.000 0.862 30 E CB 0.017 29.703 29.700 -0.023 0.000 0.799 30 E HN 0.450 nan 8.360 nan 0.000 0.518 31 R N -0.379 119.961 120.500 -0.267 0.000 2.189 31 R HA -0.048 4.293 4.340 0.002 0.000 0.223 31 R C 0.365 176.292 176.300 -0.621 0.000 1.092 31 R CA 0.759 56.549 56.100 -0.516 0.000 0.989 31 R CB 0.072 29.824 30.300 -0.913 0.000 0.876 31 R HN 0.111 nan 8.270 nan 0.000 0.457 32 Y N 0.062 120.377 120.300 0.025 0.000 2.654 32 Y HA 0.370 4.921 4.550 0.001 0.000 0.327 32 Y C 0.120 176.030 175.900 0.017 0.000 1.122 32 Y CA -1.416 56.687 58.100 0.005 0.000 1.227 32 Y CB 1.121 39.571 38.460 -0.018 0.000 1.370 32 Y HN -0.023 nan 8.280 nan 0.000 0.528 33 E N -0.733 119.560 120.200 0.154 0.000 2.389 33 E HA 0.586 4.937 4.350 0.002 0.000 0.281 33 E C -0.927 175.481 176.600 -0.321 0.000 1.111 33 E CA -0.772 55.651 56.400 0.038 0.000 0.869 33 E CB 1.574 31.402 29.700 0.213 0.000 1.259 33 E HN 1.069 nan 8.360 nan 0.000 0.434 34 G N 0.239 108.436 108.800 -1.005 0.000 2.361 34 G HA2 -0.103 3.858 3.960 0.002 0.000 0.331 34 G HA3 -0.103 3.858 3.960 0.002 0.000 0.331 34 G C -0.431 173.497 174.900 -1.619 0.000 1.324 34 G CA -0.284 43.702 45.100 -1.857 0.000 0.984 34 G HN 0.702 nan 8.290 nan 0.000 0.586 35 Y N -0.159 119.260 120.300 -1.468 0.000 2.069 35 Y HA -0.228 4.322 4.550 0.001 0.000 0.278 35 Y C 3.040 178.816 175.900 -0.207 0.000 1.175 35 Y CA 3.354 61.108 58.100 -0.577 0.000 1.134 35 Y CB -0.354 38.080 38.460 -0.043 0.000 0.965 35 Y HN 0.567 nan 8.280 nan 0.000 0.498 36 C N -1.274 118.070 119.300 0.074 0.000 2.467 36 C HA -0.061 4.400 4.460 0.002 0.000 0.279 36 C C 2.720 177.633 174.990 -0.128 0.000 1.347 36 C CA 0.741 59.770 59.018 0.019 0.000 1.748 36 C CB -1.017 26.797 27.740 0.123 0.000 1.977 36 C HN 0.510 nan 8.230 nan 0.000 0.501 37 V N 1.254 121.078 119.914 -0.150 0.000 2.407 37 V HA -0.195 3.926 4.120 0.002 0.000 0.248 37 V C 2.048 178.109 176.094 -0.055 0.000 1.055 37 V CA 2.143 64.401 62.300 -0.070 0.000 1.049 37 V CB -0.622 31.181 31.823 -0.032 0.000 0.662 37 V HN 0.466 nan 8.190 nan 0.000 0.455 38 D N -0.120 120.211 120.400 -0.116 0.000 2.084 38 D HA -0.117 4.524 4.640 0.002 0.000 0.196 38 D C 1.944 178.158 176.300 -0.143 0.000 0.985 38 D CA 1.041 55.003 54.000 -0.063 0.000 0.826 38 D CB -0.410 40.386 40.800 -0.006 0.000 0.978 38 D HN 0.319 nan 8.370 nan 0.000 0.456 39 L N 1.010 122.069 121.223 -0.274 0.000 2.081 39 L HA -0.145 4.196 4.340 0.002 0.000 0.212 39 L C 2.029 178.750 176.870 -0.248 0.000 1.080 39 L CA 1.889 56.550 54.840 -0.299 0.000 0.754 39 L CB -0.863 40.946 42.059 -0.417 0.000 0.893 39 L HN -0.004 nan 8.230 nan 0.000 0.433 40 A N -0.469 122.213 122.820 -0.229 0.000 1.908 40 A HA -0.172 4.149 4.320 0.002 0.000 0.218 40 A C 2.464 179.796 177.584 -0.421 0.000 1.181 40 A CA 2.159 54.012 52.037 -0.308 0.000 0.627 40 A CB -1.205 17.657 19.000 -0.229 0.000 0.818 40 A HN 0.616 nan 8.150 nan 0.000 0.445 41 A N -0.870 121.832 122.820 -0.197 0.000 1.898 41 A HA -0.091 4.230 4.320 0.002 0.000 0.216 41 A C 1.958 179.459 177.584 -0.138 0.000 1.181 41 A CA 1.581 53.556 52.037 -0.103 0.000 0.620 41 A CB -0.406 18.631 19.000 0.061 0.000 0.819 41 A HN 0.423 nan 8.150 nan 0.000 0.442 42 E N 0.135 120.269 120.200 -0.110 0.000 2.085 42 E HA -0.165 4.186 4.350 0.002 0.000 0.194 42 E C 2.045 178.608 176.600 -0.062 0.000 0.994 42 E CA 0.986 57.359 56.400 -0.046 0.000 0.801 42 E CB -0.349 29.304 29.700 -0.077 0.000 0.743 42 E HN 0.564 nan 8.360 nan 0.000 0.453 43 I N 0.895 121.351 120.570 -0.190 0.000 2.133 43 I HA -0.199 3.972 4.170 0.002 0.000 0.238 43 I C 2.463 178.353 176.117 -0.378 0.000 1.074 43 I CA 1.147 62.327 61.300 -0.199 0.000 1.342 43 I CB -1.569 36.328 38.000 -0.171 0.000 1.053 43 I HN -0.039 nan 8.210 nan 0.000 0.404 44 A N 0.868 123.250 122.820 -0.731 0.000 1.958 44 A HA -0.295 4.026 4.320 0.002 0.000 0.221 44 A C 2.452 179.606 177.584 -0.716 0.000 1.178 44 A CA 2.383 53.580 52.037 -1.400 0.000 0.642 44 A CB -0.670 17.635 19.000 -1.158 0.000 0.816 44 A HN 0.496 nan 8.150 nan 0.000 0.453 45 K N -1.601 118.607 120.400 -0.320 0.000 2.007 45 K HA -0.179 4.142 4.320 0.002 0.000 0.206 45 K C 1.961 178.479 176.600 -0.137 0.000 1.047 45 K CA 1.539 57.730 56.287 -0.160 0.000 0.937 45 K CB -0.331 32.127 32.500 -0.069 0.000 0.718 45 K HN 0.538 nan 8.250 nan 0.000 0.438 46 H N -0.396 118.581 119.070 -0.155 0.000 2.353 46 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 46 H C 1.923 177.210 175.328 -0.069 0.000 1.090 46 H CA 1.958 57.953 56.048 -0.089 0.000 1.327 46 H CB -0.142 29.580 29.762 -0.067 0.000 1.383 46 H HN 0.269 nan 8.280 nan 0.000 0.508 47 C N -0.335 118.972 119.300 0.011 0.000 2.562 47 C HA 0.284 4.745 4.460 0.002 0.000 0.266 47 C C 1.546 176.574 174.990 0.063 0.000 1.382 47 C CA 0.610 59.676 59.018 0.080 0.000 1.742 47 C CB -0.968 26.923 27.740 0.252 0.000 1.812 47 C HN 0.857 nan 8.230 nan 0.000 0.559 48 G N 1.787 110.543 108.800 -0.073 0.000 2.333 48 G HA2 -0.234 3.727 3.960 0.002 0.000 0.296 48 G HA3 -0.234 3.727 3.960 0.002 0.000 0.296 48 G C -0.353 174.596 174.900 0.081 0.000 1.059 48 G CA 0.577 45.661 45.100 -0.026 0.000 1.050 48 G HN 0.757 nan 8.290 nan 0.000 0.508 49 F N -1.780 118.204 119.950 0.057 0.000 2.603 49 F HA 0.918 5.446 4.527 0.003 0.000 0.317 49 F C -0.288 175.611 175.800 0.165 0.000 1.066 49 F CA -2.594 55.454 58.000 0.080 0.000 0.941 49 F CB 1.193 40.227 39.000 0.056 0.000 1.291 49 F HN -0.073 nan 8.300 nan 0.000 0.472 50 K N 1.759 122.453 120.400 0.491 0.000 2.098 50 K HA 0.458 4.779 4.320 0.002 0.000 0.261 50 K C -1.306 175.634 176.600 0.568 0.000 0.987 50 K CA -0.448 56.061 56.287 0.371 0.000 0.916 50 K CB 1.549 34.146 32.500 0.161 0.000 1.039 50 K HN 0.962 nan 8.250 nan 0.000 0.455 51 Y N -2.119 118.317 120.300 0.226 0.000 2.592 51 Y HA 0.470 5.022 4.550 0.002 0.000 0.334 51 Y C -1.075 174.891 175.900 0.110 0.000 1.136 51 Y CA -1.271 56.948 58.100 0.198 0.000 1.042 51 Y CB 1.537 40.208 38.460 0.352 0.000 1.325 51 Y HN 0.434 nan 8.280 nan 0.000 0.457 52 K N 4.022 124.480 120.400 0.095 0.000 2.413 52 K HA 0.572 4.893 4.320 0.002 0.000 0.257 52 K C -1.556 175.111 176.600 0.111 0.000 0.946 52 K CA -0.596 55.702 56.287 0.017 0.000 0.823 52 K CB 1.217 33.725 32.500 0.012 0.000 1.109 52 K HN 0.885 nan 8.250 nan 0.000 0.427 53 L N 3.150 124.446 121.223 0.122 0.000 2.439 53 L HA 0.292 4.633 4.340 0.002 0.000 0.269 53 L C 0.320 177.192 176.870 0.003 0.000 1.179 53 L CA -0.065 54.819 54.840 0.072 0.000 0.828 53 L CB 0.973 43.047 42.059 0.024 0.000 1.106 53 L HN 0.844 nan 8.230 nan 0.000 0.467 54 T N -0.347 114.164 114.554 -0.072 0.000 2.956 54 T HA 0.547 4.898 4.350 0.002 0.000 0.312 54 T C -0.682 173.931 174.700 -0.144 0.000 1.151 54 T CA -0.823 61.234 62.100 -0.072 0.000 1.024 54 T CB 1.618 70.466 68.868 -0.033 0.000 1.140 54 T HN 0.206 nan 8.240 nan 0.000 0.473 55 I N 3.497 123.987 120.570 -0.133 0.000 2.304 55 I HA 0.282 4.453 4.170 0.002 0.000 0.291 55 I C 1.231 177.287 176.117 -0.102 0.000 1.018 55 I CA -1.098 60.109 61.300 -0.154 0.000 1.260 55 I CB 0.899 38.819 38.000 -0.134 0.000 1.390 55 I HN 0.780 nan 8.210 nan 0.000 0.475 56 V N 7.518 127.361 119.914 -0.118 0.000 2.877 56 V HA -0.100 4.021 4.120 0.002 0.000 0.294 56 V C 1.664 177.723 176.094 -0.058 0.000 1.280 56 V CA 1.330 63.578 62.300 -0.088 0.000 1.372 56 V CB 0.910 32.663 31.823 -0.116 0.000 0.867 56 V HN 1.038 nan 8.190 nan 0.000 0.513 57 G N 4.607 113.388 108.800 -0.031 0.000 2.440 57 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 57 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 57 G C 0.738 175.630 174.900 -0.013 0.000 1.154 57 G CA 0.879 45.969 45.100 -0.015 0.000 0.767 57 G HN 1.085 nan 8.290 nan 0.000 0.552 58 D N -0.523 119.871 120.400 -0.010 0.000 2.427 58 D HA 0.257 4.898 4.640 0.002 0.000 0.224 58 D C 1.468 177.758 176.300 -0.018 0.000 1.157 58 D CA -0.146 53.852 54.000 -0.003 0.000 0.828 58 D CB -0.719 40.091 40.800 0.016 0.000 0.974 58 D HN 0.328 nan 8.370 nan 0.000 0.498 59 G N 0.842 109.613 108.800 -0.048 0.000 2.441 59 G HA2 -0.339 3.622 3.960 0.002 0.000 0.298 59 G HA3 -0.339 3.622 3.960 0.002 0.000 0.298 59 G C -0.078 174.772 174.900 -0.084 0.000 0.949 59 G CA 0.586 45.637 45.100 -0.082 0.000 1.072 59 G HN 0.473 nan 8.290 nan 0.000 0.512 60 K N -1.844 118.504 120.400 -0.087 0.000 2.395 60 K HA 0.532 4.853 4.320 0.002 0.000 0.247 60 K C 0.393 176.939 176.600 -0.090 0.000 0.973 60 K CA -1.120 55.154 56.287 -0.022 0.000 0.828 60 K CB 1.361 33.894 32.500 0.056 0.000 1.272 60 K HN 0.013 nan 8.250 nan 0.000 0.439 61 Y N 0.347 120.663 120.300 0.026 0.000 2.231 61 Y HA 0.116 4.667 4.550 0.001 0.000 0.294 61 Y C 1.080 177.022 175.900 0.071 0.000 1.120 61 Y CA 0.998 59.113 58.100 0.025 0.000 1.141 61 Y CB 0.688 39.157 38.460 0.016 0.000 1.022 61 Y HN 0.800 nan 8.280 nan 0.000 0.523 62 G N -0.315 108.658 108.800 0.289 0.000 2.308 62 G HA2 0.423 4.385 3.960 0.002 0.000 0.182 62 G HA3 0.423 4.385 3.960 0.002 0.000 0.182 62 G C -1.385 173.794 174.900 0.464 0.000 1.488 62 G CA -0.512 44.788 45.100 0.334 0.000 1.144 62 G HN 0.413 nan 8.290 nan 0.000 0.608 63 A N 2.560 125.599 122.820 0.365 0.000 2.387 63 A HA 0.972 5.293 4.320 0.002 0.000 0.303 63 A C -0.012 177.433 177.584 -0.232 0.000 1.145 63 A CA -0.932 51.194 52.037 0.148 0.000 0.801 63 A CB 1.816 20.846 19.000 0.051 0.000 1.342 63 A HN 0.844 nan 8.150 nan 0.000 0.440 64 R N 1.464 121.497 120.500 -0.779 0.000 2.343 64 R HA 0.186 4.527 4.340 0.002 0.000 0.320 64 R C -1.312 174.691 176.300 -0.496 0.000 0.956 64 R CA -0.458 54.975 56.100 -1.112 0.000 0.836 64 R CB 0.996 30.210 30.300 -1.810 0.000 1.151 64 R HN 0.893 nan 8.270 nan 0.000 0.450 65 D N 3.353 123.564 120.400 -0.316 0.000 2.450 65 D HA -0.004 4.638 4.640 0.002 0.000 0.247 65 D C 0.774 176.975 176.300 -0.166 0.000 1.162 65 D CA 0.360 54.257 54.000 -0.172 0.000 0.879 65 D CB 1.515 42.254 40.800 -0.101 0.000 1.163 65 D HN 0.632 nan 8.370 nan 0.000 0.472 66 A N 4.525 127.271 122.820 -0.123 0.000 1.873 66 A HA -0.190 4.131 4.320 0.002 0.000 0.215 66 A C 1.759 179.300 177.584 -0.072 0.000 1.186 66 A CA 1.333 53.311 52.037 -0.098 0.000 0.616 66 A CB -0.141 18.815 19.000 -0.072 0.000 0.823 66 A HN 0.590 nan 8.150 nan 0.000 0.442 67 D N -0.634 119.731 120.400 -0.058 0.000 2.097 67 D HA -0.095 4.546 4.640 0.002 0.000 0.197 67 D C 2.270 178.545 176.300 -0.042 0.000 0.984 67 D CA 2.248 56.223 54.000 -0.042 0.000 0.826 67 D CB -0.397 40.383 40.800 -0.033 0.000 0.973 67 D HN 0.592 nan 8.370 nan 0.000 0.460 68 T N -2.566 111.959 114.554 -0.049 0.000 3.065 68 T HA 0.122 4.473 4.350 0.002 0.000 0.252 68 T C 0.909 175.581 174.700 -0.045 0.000 1.099 68 T CA 0.092 62.168 62.100 -0.040 0.000 1.063 68 T CB 0.119 68.966 68.868 -0.035 0.000 0.948 68 T HN 0.056 nan 8.240 nan 0.000 0.506 69 K N 0.335 120.684 120.400 -0.085 0.000 3.130 69 K HA -0.133 4.188 4.320 0.002 0.000 0.282 69 K C -0.393 176.148 176.600 -0.099 0.000 1.145 69 K CA 0.558 56.775 56.287 -0.117 0.000 0.831 69 K CB -1.873 30.596 32.500 -0.052 0.000 1.226 69 K HN 0.567 nan 8.250 nan 0.000 0.478 70 I N 0.600 121.131 120.570 -0.065 0.000 2.359 70 I HA 0.186 4.357 4.170 0.002 0.000 0.294 70 I C 0.310 176.465 176.117 0.063 0.000 0.987 70 I CA -0.705 60.643 61.300 0.079 0.000 1.225 70 I CB 0.696 38.732 38.000 0.059 0.000 1.366 70 I HN 0.023 nan 8.210 nan 0.000 0.466 71 W N 6.733 128.176 121.300 0.238 0.000 2.311 71 W HA 0.155 4.816 4.660 0.002 0.000 0.310 71 W C 0.658 177.290 176.519 0.187 0.000 1.274 71 W CA -0.243 57.194 57.345 0.153 0.000 1.215 71 W CB 0.328 29.811 29.460 0.038 0.000 1.227 71 W HN 0.515 nan 8.180 nan 0.000 0.523 72 N N 1.868 120.765 118.700 0.328 0.000 2.620 72 N HA 0.716 5.457 4.740 0.002 0.000 0.307 72 N C 0.856 176.496 175.510 0.216 0.000 1.316 72 N CA 0.206 53.389 53.050 0.222 0.000 0.931 72 N CB -0.625 37.940 38.487 0.130 0.000 1.116 72 N HN 0.637 nan 8.380 nan 0.000 0.573 73 G N -0.504 108.374 108.800 0.131 0.000 2.575 73 G HA2 -0.307 3.654 3.960 0.002 0.000 0.267 73 G HA3 -0.307 3.654 3.960 0.002 0.000 0.267 73 G C 0.571 175.496 174.900 0.040 0.000 1.264 73 G CA 0.764 45.911 45.100 0.080 0.000 0.935 73 G HN 0.630 nan 8.290 nan 0.000 0.568 74 M N -0.282 119.313 119.600 -0.008 0.000 2.447 74 M HA 0.066 4.547 4.480 0.002 0.000 0.264 74 M C 2.633 178.885 176.300 -0.080 0.000 1.095 74 M CA 1.037 56.303 55.300 -0.057 0.000 1.125 74 M CB -0.037 32.506 32.600 -0.095 0.000 1.389 74 M HN 0.323 nan 8.290 nan 0.000 0.459 75 V N 0.352 120.230 119.914 -0.061 0.000 2.307 75 V HA -0.149 3.972 4.120 0.002 0.000 0.245 75 V C 2.593 178.536 176.094 -0.252 0.000 1.045 75 V CA 2.239 64.413 62.300 -0.210 0.000 1.024 75 V CB -1.600 30.074 31.823 -0.248 0.000 0.651 75 V HN 0.588 nan 8.190 nan 0.000 0.449 76 G N -0.352 108.419 108.800 -0.049 0.000 2.440 76 G HA2 -0.227 3.734 3.960 0.002 0.000 0.218 76 G HA3 -0.227 3.734 3.960 0.002 0.000 0.218 76 G C 1.428 176.286 174.900 -0.069 0.000 1.154 76 G CA 0.791 45.872 45.100 -0.033 0.000 0.767 76 G HN 0.577 nan 8.290 nan 0.000 0.552 77 E N 0.045 120.247 120.200 0.004 0.000 2.204 77 E HA -0.036 4.315 4.350 0.002 0.000 0.195 77 E C 2.478 179.031 176.600 -0.077 0.000 0.990 77 E CA 0.414 56.819 56.400 0.009 0.000 0.821 77 E CB -0.113 29.580 29.700 -0.012 0.000 0.750 77 E HN 0.433 nan 8.360 nan 0.000 0.477 78 L N 0.234 121.356 121.223 -0.169 0.000 2.162 78 L HA -0.079 4.262 4.340 0.002 0.000 0.205 78 L C 2.433 179.143 176.870 -0.267 0.000 1.086 78 L CA 0.416 55.131 54.840 -0.208 0.000 0.778 78 L CB -0.180 41.726 42.059 -0.255 0.000 0.928 78 L HN -0.001 nan 8.230 nan 0.000 0.446 79 V N -1.068 118.595 119.914 -0.419 0.000 2.515 79 V HA -0.253 3.868 4.120 0.002 0.000 0.250 79 V C 1.011 176.777 176.094 -0.546 0.000 1.058 79 V CA 1.448 63.391 62.300 -0.594 0.000 1.064 79 V CB -0.579 30.681 31.823 -0.938 0.000 0.675 79 V HN 0.365 nan 8.190 nan 0.000 0.461 80 Y N 0.327 120.604 120.300 -0.039 0.000 2.801 80 Y HA 0.561 5.112 4.550 0.002 0.000 0.318 80 Y C 1.577 177.459 175.900 -0.029 0.000 1.073 80 Y CA -0.776 57.313 58.100 -0.019 0.000 1.360 80 Y CB -0.278 38.185 38.460 0.004 0.000 1.220 80 Y HN 0.217 nan 8.280 nan 0.000 0.536 81 G N 1.048 109.860 108.800 0.021 0.000 2.422 81 G HA2 -0.335 3.626 3.960 0.002 0.000 0.301 81 G HA3 -0.335 3.626 3.960 0.002 0.000 0.301 81 G C 1.219 176.126 174.900 0.012 0.000 0.981 81 G CA 0.609 45.708 45.100 -0.001 0.000 0.994 81 G HN 0.343 nan 8.290 nan 0.000 0.514 82 K N -0.825 119.584 120.400 0.015 0.000 2.334 82 K HA 0.469 4.790 4.320 0.002 0.000 0.195 82 K C 1.154 177.744 176.600 -0.016 0.000 1.045 82 K CA 1.129 57.425 56.287 0.015 0.000 1.004 82 K CB 0.778 33.303 32.500 0.040 0.000 0.837 82 K HN 0.821 nan 8.250 nan 0.000 0.510 83 A N 0.826 123.621 122.820 -0.041 0.000 2.498 83 A HA 0.425 4.746 4.320 0.002 0.000 0.298 83 A C -0.402 177.130 177.584 -0.087 0.000 1.075 83 A CA -0.616 51.385 52.037 -0.060 0.000 0.714 83 A CB 1.284 20.244 19.000 -0.066 0.000 1.299 83 A HN -0.085 nan 8.150 nan 0.000 0.407 84 D N 0.037 120.378 120.400 -0.098 0.000 2.301 84 D HA 0.173 4.814 4.640 0.002 0.000 0.206 84 D C 0.106 176.312 176.300 -0.156 0.000 0.979 84 D CA 1.323 55.243 54.000 -0.133 0.000 0.874 84 D CB 0.695 41.398 40.800 -0.161 0.000 0.968 84 D HN 0.490 nan 8.370 nan 0.000 0.510 85 I N -0.308 120.180 120.570 -0.137 0.000 2.753 85 I HA 0.382 4.553 4.170 0.002 0.000 0.291 85 I C -2.090 173.966 176.117 -0.102 0.000 1.425 85 I CA -0.719 60.502 61.300 -0.132 0.000 1.039 85 I CB 1.969 39.880 38.000 -0.148 0.000 1.349 85 I HN -0.205 nan 8.210 nan 0.000 0.430 86 A N 8.252 131.011 122.820 -0.101 0.000 2.271 86 A HA 0.779 5.100 4.320 0.002 0.000 0.317 86 A C -0.935 176.624 177.584 -0.041 0.000 1.245 86 A CA -0.423 51.566 52.037 -0.081 0.000 0.857 86 A CB 0.509 19.452 19.000 -0.095 0.000 1.175 86 A HN 0.581 nan 8.150 nan 0.000 0.512 87 I N 2.634 123.175 120.570 -0.049 0.000 2.405 87 I HA 0.620 4.792 4.170 0.002 0.000 0.280 87 I C 0.281 176.382 176.117 -0.027 0.000 1.027 87 I CA 0.131 61.401 61.300 -0.050 0.000 1.161 87 I CB 1.164 39.102 38.000 -0.103 0.000 1.300 87 I HN 0.827 nan 8.210 nan 0.000 0.463 88 A N 6.750 129.607 122.820 0.062 0.000 2.456 88 A HA 0.591 4.912 4.320 0.002 0.000 0.294 88 A C -2.852 174.776 177.584 0.074 0.000 1.057 88 A CA -0.930 51.127 52.037 0.035 0.000 0.623 88 A CB 0.729 19.687 19.000 -0.070 0.000 1.338 88 A HN 0.347 nan 8.150 nan 0.000 0.464 89 P HA 0.282 nan 4.420 nan 0.000 0.235 89 P C -0.816 176.154 177.300 -0.551 0.000 1.720 89 P CA 0.380 62.920 63.100 -0.933 0.000 1.003 89 P CB -0.438 30.299 31.700 -1.605 0.000 1.968 90 L N 0.949 122.154 121.223 -0.031 0.000 2.278 90 L HA 0.186 4.527 4.340 0.002 0.000 0.287 90 L C 0.725 177.712 176.870 0.195 0.000 1.072 90 L CA -0.067 54.880 54.840 0.178 0.000 0.819 90 L CB 0.601 42.877 42.059 0.362 0.000 1.176 90 L HN 0.061 nan 8.230 nan 0.000 0.435 91 T N 4.849 119.474 114.554 0.119 0.000 2.919 91 T HA 0.299 4.650 4.350 0.002 0.000 0.302 91 T C 0.274 174.856 174.700 -0.196 0.000 1.031 91 T CA -0.102 62.024 62.100 0.044 0.000 1.127 91 T CB 0.459 69.326 68.868 -0.001 0.000 0.952 91 T HN 0.274 nan 8.240 nan 0.000 0.540 92 I N 3.817 124.089 120.570 -0.495 0.000 2.337 92 I HA 0.301 4.472 4.170 0.002 0.000 0.291 92 I C 0.863 176.720 176.117 -0.433 0.000 1.046 92 I CA -0.199 60.514 61.300 -0.979 0.000 1.324 92 I CB 0.462 37.885 38.000 -0.961 0.000 1.409 92 I HN 0.680 nan 8.210 nan 0.000 0.494 93 T N 2.895 117.308 114.554 -0.235 0.000 2.909 93 T HA 0.306 4.657 4.350 0.002 0.000 0.299 93 T C 0.555 175.275 174.700 0.034 0.000 1.073 93 T CA -0.873 61.192 62.100 -0.059 0.000 0.999 93 T CB 1.752 70.628 68.868 0.013 0.000 1.098 93 T HN 0.393 nan 8.240 nan 0.000 0.477 94 L N 3.416 124.653 121.223 0.024 0.000 1.991 94 L HA -0.180 4.161 4.340 0.002 0.000 0.221 94 L C 2.520 179.452 176.870 0.104 0.000 1.079 94 L CA 2.761 57.632 54.840 0.052 0.000 0.778 94 L CB -1.268 40.811 42.059 0.034 0.000 0.893 94 L HN 0.773 nan 8.230 nan 0.000 0.437 95 V N -0.776 119.224 119.914 0.143 0.000 2.250 95 V HA -0.375 3.746 4.120 0.002 0.000 0.250 95 V C 2.612 178.858 176.094 0.253 0.000 1.060 95 V CA 2.526 64.973 62.300 0.244 0.000 1.030 95 V CB -1.277 30.747 31.823 0.335 0.000 0.643 95 V HN 0.499 nan 8.190 nan 0.000 0.445 96 R N 0.302 120.925 120.500 0.205 0.000 2.066 96 R HA -0.143 4.198 4.340 0.002 0.000 0.232 96 R C 2.407 178.733 176.300 0.043 0.000 1.131 96 R CA 1.524 57.645 56.100 0.035 0.000 0.955 96 R CB -0.456 29.979 30.300 0.225 0.000 0.851 96 R HN 0.583 nan 8.270 nan 0.000 0.432 97 E N 1.170 121.500 120.200 0.216 0.000 2.501 97 E HA -0.187 4.164 4.350 0.002 0.000 0.203 97 E C 0.818 177.453 176.600 0.058 0.000 1.072 97 E CA 1.089 57.612 56.400 0.205 0.000 0.885 97 E CB 0.082 29.899 29.700 0.195 0.000 0.813 97 E HN 0.375 nan 8.360 nan 0.000 0.556 98 E N -1.445 118.772 120.200 0.029 0.000 2.452 98 E HA 0.031 4.382 4.350 0.002 0.000 0.197 98 E C 1.056 177.630 176.600 -0.045 0.000 1.022 98 E CA 0.349 56.758 56.400 0.016 0.000 0.890 98 E CB 0.820 30.562 29.700 0.070 0.000 0.918 98 E HN 0.157 nan 8.360 nan 0.000 0.496 99 V N 0.683 120.503 119.914 -0.156 0.000 3.484 99 V HA 0.141 4.262 4.120 0.002 0.000 0.252 99 V C 0.244 176.145 176.094 -0.322 0.000 1.282 99 V CA 0.169 62.306 62.300 -0.270 0.000 1.104 99 V CB 0.341 31.847 31.823 -0.528 0.000 0.868 99 V HN 0.133 nan 8.190 nan 0.000 0.457 100 I N -3.691 116.678 120.570 -0.335 0.000 3.074 100 I HA 0.694 4.865 4.170 0.002 0.000 0.310 100 I C -1.134 174.804 176.117 -0.299 0.000 1.153 100 I CA -0.997 60.089 61.300 -0.356 0.000 0.993 100 I CB 1.217 38.920 38.000 -0.496 0.000 1.237 100 I HN -0.262 nan 8.210 nan 0.000 0.443 101 D N 1.836 122.071 120.400 -0.275 0.000 2.283 101 D HA 0.476 5.117 4.640 0.002 0.000 0.248 101 D C -1.354 174.796 176.300 -0.250 0.000 1.072 101 D CA 0.427 54.326 54.000 -0.169 0.000 0.929 101 D CB 1.309 42.049 40.800 -0.100 0.000 1.182 101 D HN 0.335 nan 8.370 nan 0.000 0.433 102 F N 0.574 120.506 119.950 -0.030 0.000 2.518 102 F HA 0.166 4.694 4.527 0.001 0.000 0.323 102 F C 0.853 176.661 175.800 0.014 0.000 1.129 102 F CA -0.808 57.189 58.000 -0.005 0.000 0.920 102 F CB 1.460 40.454 39.000 -0.010 0.000 1.160 102 F HN 0.128 nan 8.300 nan 0.000 0.440 103 S N 3.221 119.097 115.700 0.293 0.000 2.617 103 S HA 0.407 4.878 4.470 0.002 0.000 0.259 103 S C 0.092 174.797 174.600 0.176 0.000 1.301 103 S CA -0.943 57.373 58.200 0.193 0.000 0.984 103 S CB 0.641 63.957 63.200 0.194 0.000 0.954 103 S HN 0.406 nan 8.310 nan 0.000 0.572 104 K N 0.958 121.426 120.400 0.113 0.000 2.180 104 K HA 0.341 4.662 4.320 0.002 0.000 0.251 104 K C -2.553 174.085 176.600 0.064 0.000 1.014 104 K CA -1.927 54.394 56.287 0.057 0.000 0.913 104 K CB -0.663 31.858 32.500 0.035 0.000 1.008 104 K HN 0.438 nan 8.250 nan 0.000 0.490 105 P HA -0.068 nan 4.420 nan 0.000 0.265 105 P C 0.012 177.312 177.300 -0.001 0.000 1.187 105 P CA 0.351 63.383 63.100 -0.114 0.000 0.766 105 P CB 0.078 31.660 31.700 -0.197 0.000 0.820 106 F N 0.984 120.970 119.950 0.060 0.000 2.682 106 F HA 0.575 5.102 4.527 0.000 0.000 0.308 106 F C 0.116 175.977 175.800 0.103 0.000 1.093 106 F CA -0.472 57.589 58.000 0.103 0.000 1.244 106 F CB 0.182 39.283 39.000 0.169 0.000 1.052 106 F HN 0.108 nan 8.300 nan 0.000 0.573 107 M N 1.324 120.713 119.600 -0.352 0.000 2.296 107 M HA 0.414 4.895 4.480 0.002 0.000 0.268 107 M C -1.694 174.325 176.300 -0.469 0.000 1.048 107 M CA -0.087 55.013 55.300 -0.332 0.000 0.966 107 M CB 1.599 34.000 32.600 -0.332 0.000 1.912 107 M HN -0.042 nan 8.290 nan 0.000 0.484 108 S N 5.317 120.809 115.700 -0.346 0.000 2.616 108 S HA 0.922 5.393 4.470 0.002 0.000 0.277 108 S C -0.784 173.577 174.600 -0.398 0.000 1.234 108 S CA -0.773 57.213 58.200 -0.356 0.000 1.028 108 S CB 1.227 64.285 63.200 -0.236 0.000 0.988 108 S HN 0.680 nan 8.310 nan 0.000 0.522 109 L N -1.115 119.861 121.223 -0.413 0.000 2.671 109 L HA 1.040 5.381 4.340 0.002 0.000 0.259 109 L C -0.409 176.275 176.870 -0.310 0.000 1.021 109 L CA -0.981 53.642 54.840 -0.363 0.000 0.871 109 L CB 1.511 43.295 42.059 -0.458 0.000 1.472 109 L HN 0.754 nan 8.230 nan 0.000 0.410 110 G N 0.281 108.927 108.800 -0.258 0.000 2.727 110 G HA2 0.696 4.657 3.960 0.002 0.000 0.289 110 G HA3 0.696 4.657 3.960 0.002 0.000 0.289 110 G C -1.534 173.207 174.900 -0.264 0.000 1.418 110 G CA -1.013 43.916 45.100 -0.284 0.000 0.818 110 G HN 0.639 nan 8.290 nan 0.000 0.486 111 I N 1.503 121.861 120.570 -0.353 0.000 2.428 111 I HA 0.405 4.576 4.170 0.002 0.000 0.289 111 I C 0.704 176.706 176.117 -0.192 0.000 1.019 111 I CA -0.097 61.029 61.300 -0.291 0.000 1.351 111 I CB 1.588 39.326 38.000 -0.437 0.000 1.412 111 I HN 0.599 nan 8.210 nan 0.000 0.513 112 S N 6.191 121.828 115.700 -0.106 0.000 2.740 112 S HA 0.721 5.192 4.470 0.002 0.000 0.300 112 S C -0.683 173.899 174.600 -0.030 0.000 1.147 112 S CA -0.935 57.233 58.200 -0.054 0.000 0.871 112 S CB 1.772 64.953 63.200 -0.032 0.000 1.173 112 S HN 0.389 nan 8.310 nan 0.000 0.510 113 I N 1.135 121.698 120.570 -0.011 0.000 2.377 113 I HA 0.401 4.572 4.170 0.002 0.000 0.293 113 I C -0.360 175.764 176.117 0.012 0.000 0.987 113 I CA -0.502 60.790 61.300 -0.014 0.000 1.185 113 I CB 1.738 39.723 38.000 -0.026 0.000 1.341 113 I HN 0.638 nan 8.210 nan 0.000 0.455 114 M N 8.565 128.184 119.600 0.032 0.000 2.268 114 M HA 0.478 4.959 4.480 0.002 0.000 0.340 114 M C -0.709 175.636 176.300 0.074 0.000 1.099 114 M CA -0.539 54.809 55.300 0.081 0.000 1.053 114 M CB 0.318 33.015 32.600 0.161 0.000 1.284 114 M HN 0.530 nan 8.290 nan 0.000 0.410 115 I N -0.066 120.531 120.570 0.046 0.000 2.797 115 I HA 0.543 4.714 4.170 0.002 0.000 0.310 115 I C -0.488 175.662 176.117 0.055 0.000 0.990 115 I CA -0.990 60.334 61.300 0.040 0.000 1.228 115 I CB 1.157 39.167 38.000 0.017 0.000 1.406 115 I HN 0.569 nan 8.210 nan 0.000 0.534 116 K N 2.584 123.019 120.400 0.057 0.000 2.098 116 K HA 0.278 4.599 4.320 0.002 0.000 0.261 116 K C -0.372 176.252 176.600 0.040 0.000 0.987 116 K CA -0.656 55.664 56.287 0.054 0.000 0.916 116 K CB 0.980 33.516 32.500 0.060 0.000 1.039 116 K HN 0.545 nan 8.250 nan 0.000 0.455 117 K N 1.674 122.096 120.400 0.036 0.000 2.365 117 K HA -0.150 4.171 4.320 0.002 0.000 0.268 117 K C 0.548 177.163 176.600 0.026 0.000 1.173 117 K CA 1.467 57.772 56.287 0.029 0.000 1.204 117 K CB -0.290 32.225 32.500 0.026 0.000 0.832 117 K HN 0.940 nan 8.250 nan 0.000 0.481 118 G N 2.315 111.129 108.800 0.022 0.000 2.231 118 G HA2 -0.228 3.733 3.960 0.002 0.000 0.206 118 G HA3 -0.228 3.733 3.960 0.002 0.000 0.206 118 G C 0.169 175.080 174.900 0.018 0.000 0.996 118 G CA -0.210 44.901 45.100 0.019 0.000 0.645 118 G HN 0.551 nan 8.290 nan 0.000 0.498 119 T N 3.477 118.043 114.554 0.020 0.000 2.758 119 T HA 0.375 4.726 4.350 0.002 0.000 0.281 119 T C -1.524 173.180 174.700 0.006 0.000 0.963 119 T CA 0.259 62.369 62.100 0.017 0.000 1.201 119 T CB 1.107 69.987 68.868 0.020 0.000 0.906 119 T HN 0.091 nan 8.240 nan 0.000 0.528 120 P HA 0.083 nan 4.420 nan 0.000 0.311 120 P C -0.210 177.082 177.300 -0.013 0.000 1.543 120 P CA 0.514 63.613 63.100 -0.002 0.000 0.766 120 P CB -0.756 30.944 31.700 0.000 0.000 1.711 121 I N -3.515 117.044 120.570 -0.018 0.000 2.918 121 I HA 0.471 4.642 4.170 0.002 0.000 0.301 121 I C -0.338 175.759 176.117 -0.032 0.000 1.312 121 I CA -1.100 60.180 61.300 -0.034 0.000 1.007 121 I CB 2.831 40.797 38.000 -0.056 0.000 1.281 121 I HN -0.183 nan 8.210 nan 0.000 0.440 122 E N 2.560 122.738 120.200 -0.037 0.000 4.172 122 E HA 0.487 4.838 4.350 0.002 0.000 0.197 122 E C -0.920 175.662 176.600 -0.031 0.000 1.088 122 E CA -0.349 56.035 56.400 -0.028 0.000 1.461 122 E CB 0.782 30.472 29.700 -0.016 0.000 1.180 122 E HN 0.679 nan 8.360 nan 0.000 0.419 123 S N -0.682 114.990 115.700 -0.046 0.000 2.643 123 S HA 0.542 5.013 4.470 0.002 0.000 0.266 123 S C -0.479 174.091 174.600 -0.050 0.000 1.130 123 S CA 0.093 58.271 58.200 -0.036 0.000 0.817 123 S CB 0.807 63.986 63.200 -0.035 0.000 1.107 123 S HN 0.417 nan 8.310 nan 0.000 0.471 124 A N 0.374 123.186 122.820 -0.013 0.000 2.235 124 A HA 0.273 4.594 4.320 0.002 0.000 0.208 124 A C 1.151 178.691 177.584 -0.074 0.000 1.172 124 A CA 1.171 53.213 52.037 0.008 0.000 0.786 124 A CB -0.517 18.547 19.000 0.106 0.000 0.804 124 A HN 0.652 nan 8.150 nan 0.000 0.479 125 E N -0.390 119.759 120.200 -0.085 0.000 2.228 125 E HA 0.014 4.366 4.350 0.002 0.000 0.197 125 E C 0.925 177.466 176.600 -0.098 0.000 0.909 125 E CA 0.400 56.748 56.400 -0.088 0.000 0.911 125 E CB -0.037 29.621 29.700 -0.071 0.000 0.887 125 E HN 0.349 nan 8.360 nan 0.000 0.481 126 D N 0.320 120.664 120.400 -0.093 0.000 2.393 126 D HA -0.133 4.508 4.640 0.002 0.000 0.220 126 D C 1.310 177.521 176.300 -0.149 0.000 0.974 126 D CA 0.880 54.823 54.000 -0.095 0.000 0.931 126 D CB 0.315 41.069 40.800 -0.076 0.000 0.889 126 D HN 0.218 nan 8.370 nan 0.000 0.512 127 L N -0.309 120.774 121.223 -0.233 0.000 2.600 127 L HA -0.017 4.324 4.340 0.002 0.000 0.213 127 L C 2.111 178.789 176.870 -0.320 0.000 1.045 127 L CA 0.315 54.876 54.840 -0.465 0.000 0.863 127 L CB -0.057 41.467 42.059 -0.893 0.000 1.189 127 L HN -0.107 nan 8.230 nan 0.000 0.484 128 S N -0.244 115.354 115.700 -0.171 0.000 2.595 128 S HA -0.052 4.419 4.470 0.002 0.000 0.235 128 S C 1.024 175.607 174.600 -0.028 0.000 0.974 128 S CA 0.591 58.781 58.200 -0.015 0.000 0.942 128 S CB -0.266 62.930 63.200 -0.007 0.000 0.766 128 S HN 0.368 nan 8.310 nan 0.000 0.536 129 K N 0.344 120.708 120.400 -0.059 0.000 2.734 129 K HA 0.267 4.588 4.320 0.002 0.000 0.200 129 K C -0.644 175.927 176.600 -0.048 0.000 1.120 129 K CA -0.067 56.192 56.287 -0.047 0.000 1.067 129 K CB 0.832 33.307 32.500 -0.042 0.000 0.771 129 K HN 0.306 nan 8.250 nan 0.000 0.481 130 Q N 0.524 120.291 119.800 -0.056 0.000 2.414 130 Q HA 0.099 4.440 4.340 0.002 0.000 0.256 130 Q C 0.049 176.023 176.000 -0.044 0.000 0.974 130 Q CA -0.124 55.655 55.803 -0.039 0.000 0.723 130 Q CB 1.990 30.709 28.738 -0.032 0.000 1.281 130 Q HN -0.004 nan 8.270 nan 0.000 0.470 131 T N 1.058 115.583 114.554 -0.048 0.000 2.995 131 T HA -0.144 4.207 4.350 0.002 0.000 0.269 131 T C 1.362 176.071 174.700 0.014 0.000 1.091 131 T CA 1.577 63.654 62.100 -0.039 0.000 1.128 131 T CB 0.323 69.188 68.868 -0.004 0.000 0.891 131 T HN 0.598 nan 8.240 nan 0.000 0.492 132 E N 1.030 121.238 120.200 0.013 0.000 2.054 132 E HA -0.143 4.208 4.350 0.002 0.000 0.225 132 E C 0.162 176.794 176.600 0.053 0.000 1.048 132 E CA 1.509 57.925 56.400 0.027 0.000 0.899 132 E CB -0.301 29.408 29.700 0.014 0.000 0.801 132 E HN 0.603 nan 8.360 nan 0.000 0.495 133 I N 1.148 121.756 120.570 0.063 0.000 2.297 133 I HA 0.303 4.475 4.170 0.002 0.000 0.291 133 I C 0.190 176.423 176.117 0.194 0.000 1.033 133 I CA -0.650 60.714 61.300 0.106 0.000 1.253 133 I CB 1.165 39.208 38.000 0.072 0.000 1.396 133 I HN 0.256 nan 8.210 nan 0.000 0.476 134 A N 7.179 130.137 122.820 0.230 0.000 2.386 134 A HA 0.532 4.853 4.320 0.002 0.000 0.246 134 A C -0.731 177.069 177.584 0.360 0.000 1.089 134 A CA 0.278 52.500 52.037 0.307 0.000 0.790 134 A CB 0.268 19.456 19.000 0.312 0.000 1.042 134 A HN 0.771 nan 8.150 nan 0.000 0.497 135 Y N -2.846 117.582 120.300 0.213 0.000 2.457 135 Y HA 0.603 5.154 4.550 0.002 0.000 0.322 135 Y C -0.208 175.711 175.900 0.031 0.000 1.218 135 Y CA -0.413 57.608 58.100 -0.131 0.000 1.116 135 Y CB 0.306 38.682 38.460 -0.140 0.000 1.335 135 Y HN 1.206 nan 8.280 nan 0.000 0.452 136 G N 0.626 109.445 108.800 0.032 0.000 2.815 136 G HA2 0.704 4.665 3.960 0.002 0.000 0.305 136 G HA3 0.704 4.665 3.960 0.002 0.000 0.305 136 G C -0.983 174.020 174.900 0.171 0.000 1.277 136 G CA -0.318 44.777 45.100 -0.008 0.000 0.795 136 G HN 1.264 nan 8.290 nan 0.000 0.528 137 T N -2.899 111.860 114.554 0.341 0.000 2.604 137 T HA 0.658 5.009 4.350 0.002 0.000 0.267 137 T C -0.945 174.145 174.700 0.651 0.000 0.923 137 T CA -0.581 61.740 62.100 0.368 0.000 1.077 137 T CB 1.102 70.133 68.868 0.270 0.000 1.392 137 T HN 0.957 nan 8.240 nan 0.000 0.531 138 L N 1.793 123.308 121.223 0.487 0.000 2.380 138 L HA 0.405 4.746 4.340 0.002 0.000 0.273 138 L C 1.164 178.197 176.870 0.272 0.000 1.138 138 L CA 0.141 55.232 54.840 0.420 0.000 0.832 138 L CB 0.459 42.711 42.059 0.322 0.000 1.124 138 L HN 0.892 nan 8.230 nan 0.000 0.454 139 D N 1.285 121.807 120.400 0.203 0.000 2.092 139 D HA -0.128 4.513 4.640 0.002 0.000 0.193 139 D C 0.326 176.596 176.300 -0.050 0.000 0.994 139 D CA 1.818 55.810 54.000 -0.013 0.000 0.828 139 D CB 0.251 41.070 40.800 0.032 0.000 0.963 139 D HN 0.608 nan 8.370 nan 0.000 0.450 140 S N -0.697 115.016 115.700 0.021 0.000 2.512 140 S HA 0.730 5.201 4.470 0.002 0.000 0.291 140 S C 0.075 174.699 174.600 0.039 0.000 1.151 140 S CA -0.383 57.825 58.200 0.012 0.000 1.120 140 S CB 1.176 64.387 63.200 0.018 0.000 1.029 140 S HN 0.308 nan 8.310 nan 0.000 0.485 141 G N 0.872 109.692 108.800 0.033 0.000 2.645 141 G HA2 0.499 4.460 3.960 0.002 0.000 0.292 141 G HA3 0.499 4.460 3.960 0.002 0.000 0.292 141 G C 0.253 175.171 174.900 0.030 0.000 1.415 141 G CA -0.257 44.871 45.100 0.046 0.000 0.785 141 G HN 0.706 nan 8.290 nan 0.000 0.483 142 S N -1.515 114.201 115.700 0.025 0.000 2.527 142 S HA 0.022 4.493 4.470 0.002 0.000 0.222 142 S C 1.772 176.395 174.600 0.038 0.000 0.985 142 S CA 1.798 60.005 58.200 0.012 0.000 0.921 142 S CB 0.122 63.315 63.200 -0.013 0.000 0.772 142 S HN 0.435 nan 8.310 nan 0.000 0.529 143 T N 1.898 116.495 114.554 0.071 0.000 2.937 143 T HA 0.111 4.462 4.350 0.002 0.000 0.260 143 T C 1.849 176.720 174.700 0.285 0.000 1.051 143 T CA 0.735 62.926 62.100 0.151 0.000 1.141 143 T CB -0.182 68.760 68.868 0.123 0.000 0.879 143 T HN 0.236 nan 8.240 nan 0.000 0.459 144 K N 1.312 121.813 120.400 0.169 0.000 2.009 144 K HA -0.119 4.202 4.320 0.002 0.000 0.210 144 K C 2.046 178.623 176.600 -0.037 0.000 1.049 144 K CA 1.428 57.773 56.287 0.097 0.000 0.929 144 K CB -0.190 32.297 32.500 -0.021 0.000 0.714 144 K HN 0.250 nan 8.250 nan 0.000 0.440 145 E N 0.046 120.213 120.200 -0.055 0.000 2.204 145 E HA -0.167 4.184 4.350 0.002 0.000 0.195 145 E C 1.791 178.287 176.600 -0.172 0.000 0.990 145 E CA 0.526 56.843 56.400 -0.139 0.000 0.821 145 E CB -0.495 29.157 29.700 -0.079 0.000 0.750 145 E HN 0.336 nan 8.360 nan 0.000 0.477 146 F N 0.940 120.770 119.950 -0.200 0.000 2.120 146 F HA -0.242 4.286 4.527 0.003 0.000 0.300 146 F C 1.869 177.395 175.800 -0.456 0.000 1.095 146 F CA 1.337 59.135 58.000 -0.337 0.000 1.249 146 F CB -0.470 38.269 39.000 -0.435 0.000 0.995 146 F HN -0.103 nan 8.300 nan 0.000 0.480 147 F N 0.660 120.204 119.950 -0.677 0.000 2.128 147 F HA -0.038 4.490 4.527 0.002 0.000 0.295 147 F C 2.739 177.940 175.800 -0.998 0.000 1.100 147 F CA 1.676 59.219 58.000 -0.763 0.000 1.260 147 F CB -0.918 37.843 39.000 -0.400 0.000 1.009 147 F HN -0.118 nan 8.300 nan 0.000 0.476 148 R N 0.658 120.469 120.500 -1.148 0.000 2.200 148 R HA -0.143 4.198 4.340 0.002 0.000 0.234 148 R C 2.100 178.129 176.300 -0.452 0.000 1.127 148 R CA 1.431 56.868 56.100 -1.104 0.000 0.989 148 R CB -0.232 29.631 30.300 -0.727 0.000 0.869 148 R HN 0.196 nan 8.270 nan 0.000 0.459 149 R N 0.020 120.262 120.500 -0.430 0.000 2.237 149 R HA 0.139 4.480 4.340 0.002 0.000 0.195 149 R C 0.250 176.380 176.300 -0.284 0.000 0.956 149 R CA 0.264 56.195 56.100 -0.282 0.000 1.029 149 R CB 0.310 30.468 30.300 -0.236 0.000 0.972 149 R HN 0.106 nan 8.270 nan 0.000 0.493 150 S N 0.500 115.935 115.700 -0.443 0.000 2.559 150 S HA -0.029 4.442 4.470 0.002 0.000 0.282 150 S C 0.539 175.074 174.600 -0.109 0.000 1.336 150 S CA 0.368 58.356 58.200 -0.354 0.000 1.037 150 S CB 0.540 63.471 63.200 -0.449 0.000 0.853 150 S HN 0.202 nan 8.310 nan 0.000 0.523 151 K N 2.669 123.044 120.400 -0.042 0.000 2.483 151 K HA 0.315 4.636 4.320 0.002 0.000 0.206 151 K C -0.388 176.238 176.600 0.043 0.000 1.086 151 K CA 0.017 56.309 56.287 0.009 0.000 1.052 151 K CB 0.369 32.868 32.500 -0.002 0.000 0.904 151 K HN 0.574 nan 8.250 nan 0.000 0.557 152 I N 0.810 121.432 120.570 0.088 0.000 2.437 152 I HA 0.158 4.329 4.170 0.002 0.000 0.298 152 I C 1.567 177.706 176.117 0.035 0.000 0.984 152 I CA -0.443 60.910 61.300 0.087 0.000 1.214 152 I CB 1.677 39.785 38.000 0.179 0.000 1.365 152 I HN -0.033 nan 8.210 nan 0.000 0.469 153 A N 6.043 128.851 122.820 -0.020 0.000 2.067 153 A HA -0.269 4.052 4.320 0.002 0.000 0.218 153 A C 2.248 179.788 177.584 -0.073 0.000 1.395 153 A CA 3.298 55.312 52.037 -0.039 0.000 0.821 153 A CB -1.425 17.540 19.000 -0.059 0.000 0.822 153 A HN 0.837 nan 8.150 nan 0.000 0.502 154 V N -3.202 116.585 119.914 -0.213 0.000 2.277 154 V HA -0.360 3.761 4.120 0.002 0.000 0.255 154 V C 2.266 178.285 176.094 -0.125 0.000 1.074 154 V CA 2.906 65.048 62.300 -0.263 0.000 1.058 154 V CB -1.686 29.838 31.823 -0.497 0.000 0.656 154 V HN 0.454 nan 8.190 nan 0.000 0.449 155 F N 1.193 121.237 119.950 0.157 0.000 2.206 155 F HA 0.029 4.557 4.527 0.001 0.000 0.298 155 F C 2.481 178.458 175.800 0.295 0.000 1.090 155 F CA 1.136 59.276 58.000 0.234 0.000 1.323 155 F CB -1.046 37.945 39.000 -0.014 0.000 1.028 155 F HN 0.259 nan 8.300 nan 0.000 0.492 156 D N 0.815 121.410 120.400 0.324 0.000 2.144 156 D HA -0.208 4.433 4.640 0.002 0.000 0.199 156 D C 2.184 178.677 176.300 0.323 0.000 0.984 156 D CA 1.173 55.359 54.000 0.311 0.000 0.834 156 D CB 0.079 40.989 40.800 0.183 0.000 0.955 156 D HN 0.101 nan 8.370 nan 0.000 0.465 157 K N 0.584 121.130 120.400 0.243 0.000 2.062 157 K HA -0.027 4.294 4.320 0.002 0.000 0.205 157 K C 2.311 179.102 176.600 0.319 0.000 1.051 157 K CA 1.091 57.505 56.287 0.212 0.000 0.941 157 K CB -0.590 31.984 32.500 0.124 0.000 0.719 157 K HN 0.178 nan 8.250 nan 0.000 0.440 158 M N -1.042 118.819 119.600 0.436 0.000 2.213 158 M HA -0.138 4.343 4.480 0.002 0.000 0.263 158 M C 2.077 178.727 176.300 0.583 0.000 1.062 158 M CA 1.470 57.125 55.300 0.592 0.000 1.105 158 M CB -0.398 32.665 32.600 0.772 0.000 1.385 158 M HN 0.355 nan 8.290 nan 0.000 0.417 159 W N 1.239 122.743 121.300 0.340 0.000 2.418 159 W HA -0.170 4.491 4.660 0.002 0.000 0.319 159 W C 1.909 178.515 176.519 0.146 0.000 1.183 159 W CA 1.370 58.853 57.345 0.230 0.000 1.327 159 W CB -0.327 29.286 29.460 0.256 0.000 1.163 159 W HN 0.077 nan 8.180 nan 0.000 0.479 160 T N 0.846 115.422 114.554 0.037 0.000 2.684 160 T HA -0.383 3.968 4.350 0.002 0.000 0.267 160 T C 1.164 175.766 174.700 -0.163 0.000 1.032 160 T CA 2.400 64.407 62.100 -0.155 0.000 1.155 160 T CB -0.998 67.880 68.868 0.017 0.000 0.857 160 T HN 0.425 nan 8.240 nan 0.000 0.457 161 Y N 1.492 121.719 120.300 -0.121 0.000 2.113 161 Y HA -0.067 4.484 4.550 0.002 0.000 0.269 161 Y C 2.452 178.206 175.900 -0.243 0.000 1.098 161 Y CA 1.264 59.273 58.100 -0.153 0.000 1.083 161 Y CB -0.755 37.640 38.460 -0.108 0.000 0.997 161 Y HN 0.073 nan 8.280 nan 0.000 0.476 162 M N 0.485 119.632 119.600 -0.755 0.000 2.103 162 M HA -0.340 4.141 4.480 0.002 0.000 0.255 162 M C 2.426 178.415 176.300 -0.518 0.000 1.074 162 M CA 2.270 57.079 55.300 -0.819 0.000 1.090 162 M CB -0.685 31.754 32.600 -0.269 0.000 1.325 162 M HN 0.352 nan 8.290 nan 0.000 0.403 163 R N 0.188 120.347 120.500 -0.568 0.000 2.165 163 R HA -0.210 4.132 4.340 0.002 0.000 0.254 163 R C 1.853 177.951 176.300 -0.337 0.000 1.153 163 R CA 2.430 58.094 56.100 -0.727 0.000 0.971 163 R CB -0.163 29.362 30.300 -1.291 0.000 0.878 163 R HN 0.391 nan 8.270 nan 0.000 0.449 164 S N -0.074 115.401 115.700 -0.376 0.000 2.433 164 S HA 0.221 4.692 4.470 0.002 0.000 0.216 164 S C 0.378 174.814 174.600 -0.274 0.000 1.031 164 S CA 0.255 58.298 58.200 -0.261 0.000 0.931 164 S CB -0.102 62.964 63.200 -0.224 0.000 0.875 164 S HN 0.614 nan 8.310 nan 0.000 0.553 165 A N 2.422 124.980 122.820 -0.436 0.000 1.871 165 A HA -0.160 4.161 4.320 0.002 0.000 0.339 165 A C -0.052 177.391 177.584 -0.235 0.000 0.797 165 A CA 0.842 52.620 52.037 -0.431 0.000 1.529 165 A CB -0.367 18.185 19.000 -0.745 0.000 0.619 165 A HN 0.385 nan 8.150 nan 0.000 0.204 166 E N 2.978 123.092 120.200 -0.143 0.000 2.199 166 E HA 0.494 4.845 4.350 0.002 0.000 0.265 166 E C -1.946 174.617 176.600 -0.062 0.000 0.882 166 E CA -1.424 54.923 56.400 -0.089 0.000 0.759 166 E CB 1.047 30.709 29.700 -0.063 0.000 1.148 166 E HN 0.681 nan 8.360 nan 0.000 0.412 167 P HA 0.004 nan 4.420 nan 0.000 0.273 167 P C -0.169 177.071 177.300 -0.101 0.000 1.258 167 P CA -0.314 62.746 63.100 -0.067 0.000 0.802 167 P CB 0.426 32.089 31.700 -0.062 0.000 1.040 168 S N -0.559 115.092 115.700 -0.081 0.000 2.549 168 S HA 0.107 4.578 4.470 0.002 0.000 0.283 168 S C 0.800 175.288 174.600 -0.188 0.000 1.320 168 S CA -0.600 57.546 58.200 -0.091 0.000 1.058 168 S CB -0.085 63.136 63.200 0.035 0.000 0.882 168 S HN 0.293 nan 8.310 nan 0.000 0.498 169 V N 2.880 122.560 119.914 -0.389 0.000 3.421 169 V HA 0.473 4.594 4.120 0.002 0.000 0.316 169 V C -0.449 175.382 176.094 -0.439 0.000 1.347 169 V CA -0.322 61.735 62.300 -0.405 0.000 1.183 169 V CB -1.435 30.120 31.823 -0.447 0.000 1.092 169 V HN 0.592 nan 8.190 nan 0.000 0.433 170 F N 1.097 121.071 119.950 0.039 0.000 2.469 170 F HA 0.758 5.286 4.527 0.002 0.000 0.332 170 F C 0.234 176.061 175.800 0.045 0.000 1.103 170 F CA -1.201 56.853 58.000 0.091 0.000 0.979 170 F CB 1.913 40.960 39.000 0.078 0.000 1.137 170 F HN 0.022 nan 8.300 nan 0.000 0.463 171 V N 1.181 121.268 119.914 0.288 0.000 3.096 171 V HA 0.616 4.737 4.120 0.002 0.000 0.319 171 V C 0.768 176.943 176.094 0.134 0.000 1.082 171 V CA -0.816 61.562 62.300 0.129 0.000 1.022 171 V CB 1.807 33.650 31.823 0.034 0.000 1.103 171 V HN 0.858 nan 8.190 nan 0.000 0.455 172 R N 0.547 121.088 120.500 0.069 0.000 2.041 172 R HA 0.153 4.494 4.340 0.002 0.000 0.221 172 R C 1.239 177.579 176.300 0.067 0.000 1.196 172 R CA 1.284 57.421 56.100 0.063 0.000 0.969 172 R CB -0.238 30.084 30.300 0.037 0.000 0.858 172 R HN 1.024 nan 8.270 nan 0.000 0.444 173 T N -3.276 111.304 114.554 0.044 0.000 2.884 173 T HA 0.147 4.498 4.350 0.002 0.000 0.277 173 T C 0.958 175.685 174.700 0.045 0.000 0.976 173 T CA -0.480 61.651 62.100 0.051 0.000 0.956 173 T CB 1.445 70.335 68.868 0.037 0.000 1.113 173 T HN 0.020 nan 8.240 nan 0.000 0.554 174 T N -0.222 114.374 114.554 0.070 0.000 3.023 174 T HA 0.179 4.530 4.350 0.002 0.000 0.266 174 T C 2.067 176.764 174.700 -0.004 0.000 1.093 174 T CA 0.890 63.040 62.100 0.084 0.000 1.129 174 T CB -0.910 68.051 68.868 0.156 0.000 0.899 174 T HN 0.732 nan 8.240 nan 0.000 0.491 175 A N 0.670 123.493 122.820 0.004 0.000 2.066 175 A HA 0.012 4.333 4.320 0.002 0.000 0.218 175 A C 2.101 179.645 177.584 -0.066 0.000 1.157 175 A CA 1.181 53.212 52.037 -0.010 0.000 0.670 175 A CB -0.304 18.704 19.000 0.014 0.000 0.804 175 A HN 0.543 nan 8.150 nan 0.000 0.453 176 E N -0.617 119.522 120.200 -0.103 0.000 2.046 176 E HA -0.086 4.265 4.350 0.002 0.000 0.190 176 E C 2.189 178.641 176.600 -0.246 0.000 0.982 176 E CA 0.692 57.011 56.400 -0.136 0.000 0.800 176 E CB -0.297 29.344 29.700 -0.098 0.000 0.756 176 E HN 0.589 nan 8.360 nan 0.000 0.449 177 G N 0.732 109.199 108.800 -0.555 0.000 2.442 177 G HA2 -0.248 3.713 3.960 0.002 0.000 0.219 177 G HA3 -0.248 3.713 3.960 0.002 0.000 0.219 177 G C 1.667 176.369 174.900 -0.331 0.000 1.141 177 G CA 0.818 45.342 45.100 -0.960 0.000 0.763 177 G HN 0.126 nan 8.290 nan 0.000 0.554 178 V N 1.537 121.315 119.914 -0.227 0.000 2.223 178 V HA -0.142 3.979 4.120 0.002 0.000 0.244 178 V C 3.350 179.446 176.094 0.003 0.000 1.045 178 V CA 2.192 64.479 62.300 -0.023 0.000 1.000 178 V CB -1.055 30.770 31.823 0.004 0.000 0.635 178 V HN 0.486 nan 8.190 nan 0.000 0.445 179 A N -0.137 122.667 122.820 -0.028 0.000 1.873 179 A HA -0.311 4.010 4.320 0.002 0.000 0.218 179 A C 2.335 179.918 177.584 -0.002 0.000 1.193 179 A CA 2.250 54.278 52.037 -0.014 0.000 0.629 179 A CB -0.711 18.270 19.000 -0.032 0.000 0.826 179 A HN 0.461 nan 8.150 nan 0.000 0.447 180 R N -0.653 119.831 120.500 -0.026 0.000 2.395 180 R HA 0.028 4.370 4.340 0.002 0.000 0.203 180 R C 0.751 177.144 176.300 0.156 0.000 1.076 180 R CA 0.950 57.039 56.100 -0.019 0.000 1.059 180 R CB -0.149 30.009 30.300 -0.237 0.000 0.860 180 R HN 0.421 nan 8.270 nan 0.000 0.476 181 V N -1.162 118.842 119.914 0.150 0.000 3.058 181 V HA 0.059 4.180 4.120 0.002 0.000 0.233 181 V C 1.531 177.685 176.094 0.101 0.000 1.255 181 V CA 0.329 62.734 62.300 0.175 0.000 1.267 181 V CB 0.041 31.976 31.823 0.187 0.000 1.049 181 V HN 0.200 nan 8.190 nan 0.000 0.486 182 R N 0.775 121.318 120.500 0.071 0.000 2.343 182 R HA 0.074 4.415 4.340 0.002 0.000 0.202 182 R C 1.107 177.429 176.300 0.038 0.000 1.023 182 R CA 0.636 56.765 56.100 0.048 0.000 1.084 182 R CB -0.044 30.276 30.300 0.035 0.000 0.956 182 R HN 0.485 nan 8.270 nan 0.000 0.478 183 K N -2.138 118.288 120.400 0.043 0.000 2.604 183 K HA 0.040 4.361 4.320 0.002 0.000 0.201 183 K C 0.827 177.449 176.600 0.037 0.000 1.733 183 K CA 0.025 56.330 56.287 0.030 0.000 1.115 183 K CB 0.704 33.214 32.500 0.015 0.000 1.532 183 K HN -0.155 nan 8.250 nan 0.000 0.595 184 S N 1.771 117.505 115.700 0.057 0.000 2.942 184 S HA 0.039 4.510 4.470 0.002 0.000 0.244 184 S C 0.286 174.931 174.600 0.076 0.000 1.011 184 S CA 0.490 58.731 58.200 0.069 0.000 1.102 184 S CB -0.612 62.657 63.200 0.115 0.000 0.812 184 S HN 0.253 nan 8.310 nan 0.000 0.486 185 K N -0.559 119.875 120.400 0.057 0.000 5.335 185 K HA -0.261 4.060 4.320 0.002 0.000 0.272 185 K C 0.978 177.616 176.600 0.063 0.000 0.665 185 K CA 1.765 58.083 56.287 0.051 0.000 0.885 185 K CB -1.655 30.871 32.500 0.043 0.000 0.784 185 K HN 0.482 nan 8.250 nan 0.000 0.859 186 G N 0.377 109.217 108.800 0.068 0.000 4.765 186 G HA2 0.124 4.085 3.960 0.002 0.000 0.276 186 G HA3 0.124 4.085 3.960 0.002 0.000 0.276 186 G C 0.458 175.411 174.900 0.087 0.000 0.986 186 G CA 0.367 45.510 45.100 0.071 0.000 0.755 186 G HN 0.288 nan 8.290 nan 0.000 0.391 187 K N -0.047 120.421 120.400 0.114 0.000 2.137 187 K HA 0.097 4.418 4.320 0.002 0.000 0.202 187 K C -0.325 176.409 176.600 0.224 0.000 1.052 187 K CA 0.199 56.570 56.287 0.140 0.000 0.961 187 K CB 0.119 32.694 32.500 0.125 0.000 0.741 187 K HN 0.239 nan 8.250 nan 0.000 0.452 188 Y N 0.622 120.975 120.300 0.088 0.000 2.338 188 Y HA 0.475 5.026 4.550 0.002 0.000 0.333 188 Y C -0.960 175.027 175.900 0.145 0.000 0.968 188 Y CA -1.003 57.171 58.100 0.124 0.000 1.123 188 Y CB 1.570 40.087 38.460 0.095 0.000 1.165 188 Y HN 0.112 nan 8.280 nan 0.000 0.452 189 A N 5.007 127.656 122.820 -0.285 0.000 2.269 189 A HA 0.563 4.884 4.320 0.002 0.000 0.319 189 A C -2.135 175.176 177.584 -0.455 0.000 1.110 189 A CA -0.426 51.490 52.037 -0.202 0.000 0.847 189 A CB 0.574 19.508 19.000 -0.111 0.000 1.161 189 A HN 0.762 nan 8.150 nan 0.000 0.497 190 Y N 0.537 120.701 120.300 -0.227 0.000 2.446 190 Y HA 0.606 5.157 4.550 0.002 0.000 0.345 190 Y C -0.982 174.927 175.900 0.014 0.000 0.984 190 Y CA -1.192 56.848 58.100 -0.101 0.000 1.058 190 Y CB 1.438 39.972 38.460 0.123 0.000 1.220 190 Y HN 0.547 nan 8.280 nan 0.000 0.455 191 L N 7.621 128.438 121.223 -0.677 0.000 2.282 191 L HA 0.569 4.910 4.340 0.002 0.000 0.288 191 L C -1.285 175.199 176.870 -0.643 0.000 1.033 191 L CA -0.911 53.663 54.840 -0.444 0.000 0.807 191 L CB 0.937 42.941 42.059 -0.092 0.000 1.209 191 L HN 0.580 nan 8.230 nan 0.000 0.423 192 L N 0.367 121.409 121.223 -0.301 0.000 2.892 192 L HA 0.540 4.881 4.340 0.002 0.000 0.269 192 L C -0.552 176.288 176.870 -0.050 0.000 1.058 192 L CA -1.138 53.615 54.840 -0.146 0.000 0.923 192 L CB 0.345 42.393 42.059 -0.018 0.000 1.518 192 L HN 0.273 nan 8.230 nan 0.000 0.402 193 E N 0.247 120.445 120.200 -0.004 0.000 2.437 193 E HA 0.115 4.466 4.350 0.002 0.000 0.263 193 E C 0.642 177.263 176.600 0.035 0.000 1.030 193 E CA 0.489 56.884 56.400 -0.009 0.000 0.934 193 E CB 0.596 30.322 29.700 0.044 0.000 0.943 193 E HN 0.680 nan 8.360 nan 0.000 0.444 194 S N 1.799 117.492 115.700 -0.013 0.000 2.348 194 S HA -0.196 4.275 4.470 0.002 0.000 0.221 194 S C 2.069 176.733 174.600 0.106 0.000 1.033 194 S CA 2.001 60.208 58.200 0.012 0.000 1.010 194 S CB -0.521 62.639 63.200 -0.067 0.000 0.891 194 S HN 0.786 nan 8.310 nan 0.000 0.442 195 T N 1.072 115.700 114.554 0.124 0.000 2.620 195 T HA -0.283 4.069 4.350 0.002 0.000 0.267 195 T C 1.736 176.744 174.700 0.513 0.000 1.044 195 T CA 1.922 64.211 62.100 0.315 0.000 1.161 195 T CB -0.586 68.590 68.868 0.514 0.000 0.862 195 T HN 0.239 nan 8.240 nan 0.000 0.438 196 M N 2.449 122.283 119.600 0.390 0.000 2.099 196 M HA 0.062 4.543 4.480 0.002 0.000 0.262 196 M C 2.042 178.547 176.300 0.341 0.000 1.067 196 M CA 1.633 57.161 55.300 0.381 0.000 1.124 196 M CB -1.178 31.597 32.600 0.292 0.000 1.353 196 M HN 0.285 nan 8.290 nan 0.000 0.410 197 N N 0.299 119.149 118.700 0.249 0.000 2.120 197 N HA -0.171 4.570 4.740 0.002 0.000 0.188 197 N C 1.505 177.136 175.510 0.203 0.000 1.024 197 N CA 1.901 55.069 53.050 0.197 0.000 0.852 197 N CB -0.159 38.406 38.487 0.130 0.000 1.003 197 N HN 0.602 nan 8.380 nan 0.000 0.424 198 E N -1.351 119.000 120.200 0.252 0.000 2.072 198 E HA -0.195 4.156 4.350 0.002 0.000 0.191 198 E C 1.598 178.402 176.600 0.340 0.000 0.985 198 E CA 0.798 57.362 56.400 0.275 0.000 0.801 198 E CB -0.267 29.588 29.700 0.259 0.000 0.750 198 E HN 0.453 nan 8.360 nan 0.000 0.452 199 Y N 1.747 122.250 120.300 0.339 0.000 2.181 199 Y HA -0.227 4.324 4.550 0.001 0.000 0.288 199 Y C 1.962 177.871 175.900 0.016 0.000 1.146 199 Y CA 1.195 59.343 58.100 0.080 0.000 1.164 199 Y CB -0.119 38.329 38.460 -0.020 0.000 0.982 199 Y HN -0.048 nan 8.280 nan 0.000 0.515 200 I N 0.832 121.357 120.570 -0.076 0.000 2.179 200 I HA -0.292 3.879 4.170 0.002 0.000 0.242 200 I C 2.438 178.469 176.117 -0.144 0.000 1.088 200 I CA 1.857 63.053 61.300 -0.173 0.000 1.357 200 I CB -1.466 36.553 38.000 0.031 0.000 1.051 200 I HN 0.384 nan 8.210 nan 0.000 0.409 201 E N 0.628 120.811 120.200 -0.029 0.000 2.273 201 E HA -0.233 4.118 4.350 0.002 0.000 0.198 201 E C 1.115 177.689 176.600 -0.043 0.000 1.002 201 E CA 0.952 57.349 56.400 -0.004 0.000 0.828 201 E CB 0.247 29.983 29.700 0.059 0.000 0.747 201 E HN 0.473 nan 8.360 nan 0.000 0.491 202 Q N 0.163 119.890 119.800 -0.122 0.000 2.188 202 Q HA 0.173 4.514 4.340 0.002 0.000 0.212 202 Q C -0.082 175.803 176.000 -0.192 0.000 0.846 202 Q CA 0.066 55.787 55.803 -0.136 0.000 0.989 202 Q CB 0.793 29.419 28.738 -0.187 0.000 1.114 202 Q HN 0.024 nan 8.270 nan 0.000 0.488 203 R N 0.146 120.504 120.500 -0.235 0.000 2.950 203 R HA 0.413 4.754 4.340 0.002 0.000 0.253 203 R C 0.497 176.721 176.300 -0.127 0.000 1.168 203 R CA -1.063 54.901 56.100 -0.226 0.000 1.014 203 R CB 0.521 30.584 30.300 -0.394 0.000 1.228 203 R HN -0.154 nan 8.270 nan 0.000 0.487 204 K N 1.233 121.577 120.400 -0.093 0.000 2.534 204 K HA -0.137 4.184 4.320 0.002 0.000 0.270 204 K C -1.956 174.620 176.600 -0.040 0.000 0.977 204 K CA 0.186 56.443 56.287 -0.050 0.000 0.952 204 K CB -0.435 32.044 32.500 -0.035 0.000 0.881 204 K HN 0.412 nan 8.250 nan 0.000 0.519 205 P HA -0.199 nan 4.420 nan 0.000 0.014 205 P C -0.644 176.649 177.300 -0.011 0.000 0.564 205 P CA 0.515 63.609 63.100 -0.010 0.000 1.034 205 P CB -1.372 30.324 31.700 -0.006 0.000 1.907 206 c N 0.600 119.192 118.600 -0.013 0.000 3.060 206 c HA 0.016 4.587 4.570 0.002 0.000 0.409 206 c C 1.608 175.701 174.090 0.005 0.000 1.128 206 c CA 0.379 56.702 56.329 -0.009 0.000 1.170 206 c CB -1.744 40.763 42.510 -0.006 0.000 1.762 206 c HN 0.477 nan 8.230 nan 0.000 0.586 207 D N -0.425 119.981 120.400 0.010 0.000 2.500 207 D HA 0.044 4.685 4.640 0.002 0.000 0.217 207 D C 0.729 177.048 176.300 0.031 0.000 1.159 207 D CA 0.116 54.128 54.000 0.021 0.000 0.828 207 D CB -0.135 40.678 40.800 0.022 0.000 1.039 207 D HN 0.553 nan 8.370 nan 0.000 0.512 208 T N -2.467 112.107 114.554 0.032 0.000 2.844 208 T HA 0.735 5.087 4.350 0.002 0.000 0.274 208 T C -0.098 174.630 174.700 0.047 0.000 0.991 208 T CA -0.988 61.140 62.100 0.047 0.000 0.983 208 T CB 2.218 71.122 68.868 0.060 0.000 1.310 208 T HN 0.101 nan 8.240 nan 0.000 0.596 209 M N 0.720 120.355 119.600 0.057 0.000 2.394 209 M HA 0.266 4.747 4.480 0.002 0.000 0.246 209 M C -1.452 174.885 176.300 0.060 0.000 0.967 209 M CA -0.598 54.737 55.300 0.058 0.000 0.835 209 M CB 1.509 34.138 32.600 0.048 0.000 2.169 209 M HN 0.899 nan 8.290 nan 0.000 0.479 210 K N 2.885 123.328 120.400 0.071 0.000 2.380 210 K HA 0.514 4.835 4.320 0.002 0.000 0.267 210 K C -1.520 175.105 176.600 0.042 0.000 0.990 210 K CA -0.105 56.218 56.287 0.061 0.000 0.946 210 K CB 1.047 33.590 32.500 0.073 0.000 0.937 210 K HN 0.580 nan 8.250 nan 0.000 0.491 211 V N 2.361 122.290 119.914 0.025 0.000 2.903 211 V HA 0.553 4.674 4.120 0.002 0.000 0.289 211 V C -0.689 175.407 176.094 0.002 0.000 1.355 211 V CA 0.685 62.993 62.300 0.013 0.000 0.953 211 V CB 0.891 32.721 31.823 0.011 0.000 1.102 211 V HN 1.256 nan 8.190 nan 0.000 0.435 212 G N 3.883 112.682 108.800 -0.001 0.000 2.757 212 G HA2 0.367 4.328 3.960 0.002 0.000 0.638 212 G HA3 0.367 4.328 3.960 0.002 0.000 0.638 212 G C 0.337 175.234 174.900 -0.005 0.000 1.344 212 G CA -0.122 44.976 45.100 -0.004 0.000 0.855 212 G HN 2.140 nan 8.290 nan 0.000 0.537 213 G N -0.507 108.292 108.800 -0.003 0.000 2.570 213 G HA2 0.477 4.438 3.960 0.002 0.000 0.276 213 G HA3 0.477 4.438 3.960 0.002 0.000 0.276 213 G C 0.007 174.891 174.900 -0.026 0.000 1.346 213 G CA 0.007 45.099 45.100 -0.012 0.000 1.034 213 G HN 0.830 nan 8.290 nan 0.000 0.512 214 N N -0.448 118.219 118.700 -0.055 0.000 2.443 214 N HA 0.302 5.043 4.740 0.002 0.000 0.295 214 N C 1.384 176.813 175.510 -0.136 0.000 1.076 214 N CA -0.607 52.375 53.050 -0.113 0.000 0.919 214 N CB 1.940 40.338 38.487 -0.149 0.000 1.176 214 N HN 0.261 nan 8.380 nan 0.000 0.487 215 L N -0.134 120.937 121.223 -0.254 0.000 2.240 215 L HA 0.001 4.342 4.340 0.002 0.000 0.211 215 L C 0.555 177.066 176.870 -0.599 0.000 1.106 215 L CA 0.997 55.593 54.840 -0.407 0.000 0.793 215 L CB -0.290 41.353 42.059 -0.693 0.000 0.927 215 L HN 0.620 nan 8.230 nan 0.000 0.446 216 D N -1.978 118.053 120.400 -0.615 0.000 2.812 216 D HA 0.250 4.891 4.640 0.002 0.000 0.318 216 D C -0.887 175.214 176.300 -0.331 0.000 1.234 216 D CA -0.511 53.185 54.000 -0.505 0.000 0.989 216 D CB 1.671 42.011 40.800 -0.767 0.000 1.442 216 D HN -0.227 nan 8.370 nan 0.000 0.537 217 S N -0.586 114.952 115.700 -0.270 0.000 2.746 217 S HA 0.502 4.973 4.470 0.002 0.000 0.273 217 S C -0.568 173.890 174.600 -0.236 0.000 1.172 217 S CA -0.873 57.189 58.200 -0.232 0.000 1.116 217 S CB 1.187 64.283 63.200 -0.173 0.000 1.057 217 S HN 0.384 nan 8.310 nan 0.000 0.483 218 K N 1.095 121.326 120.400 -0.283 0.000 2.270 218 K HA 0.992 5.313 4.320 0.002 0.000 0.248 218 K C 0.314 176.686 176.600 -0.380 0.000 1.076 218 K CA -0.963 55.145 56.287 -0.298 0.000 0.957 218 K CB 0.776 33.100 32.500 -0.292 0.000 1.400 218 K HN 0.622 nan 8.250 nan 0.000 0.573 219 G N -0.748 107.784 108.800 -0.447 0.000 2.489 219 G HA2 0.427 4.388 3.960 0.002 0.000 0.291 219 G HA3 0.427 4.388 3.960 0.002 0.000 0.291 219 G C -2.037 172.545 174.900 -0.531 0.000 1.487 219 G CA -0.720 44.035 45.100 -0.575 0.000 0.795 219 G HN 0.222 nan 8.290 nan 0.000 0.513 220 Y N -0.230 119.764 120.300 -0.510 0.000 2.361 220 Y HA 0.770 5.321 4.550 0.002 0.000 0.332 220 Y C 0.914 176.462 175.900 -0.587 0.000 1.101 220 Y CA -0.727 57.048 58.100 -0.542 0.000 1.137 220 Y CB 2.137 40.201 38.460 -0.660 0.000 1.207 220 Y HN 0.803 nan 8.280 nan 0.000 0.463 221 G N 1.689 110.557 108.800 0.115 0.000 2.658 221 G HA2 0.671 4.632 3.960 0.002 0.000 0.292 221 G HA3 0.671 4.632 3.960 0.002 0.000 0.292 221 G C -1.405 173.919 174.900 0.707 0.000 1.320 221 G CA -0.988 44.371 45.100 0.431 0.000 0.933 221 G HN 0.547 nan 8.290 nan 0.000 0.476 222 I N 1.001 121.906 120.570 0.559 0.000 2.428 222 I HA 0.500 4.671 4.170 0.002 0.000 0.289 222 I C 0.656 176.856 176.117 0.138 0.000 1.019 222 I CA -0.397 61.075 61.300 0.287 0.000 1.351 222 I CB 1.652 39.740 38.000 0.147 0.000 1.412 222 I HN 0.536 nan 8.210 nan 0.000 0.513 223 A N 4.576 127.361 122.820 -0.058 0.000 2.356 223 A HA 0.914 5.235 4.320 0.002 0.000 0.323 223 A C -0.337 177.107 177.584 -0.233 0.000 1.119 223 A CA -0.426 51.421 52.037 -0.317 0.000 0.790 223 A CB 1.469 20.091 19.000 -0.630 0.000 1.273 223 A HN 0.713 nan 8.150 nan 0.000 0.452 224 T N -0.577 113.824 114.554 -0.255 0.000 2.883 224 T HA 0.723 5.075 4.350 0.002 0.000 0.301 224 T C -3.215 171.354 174.700 -0.217 0.000 1.158 224 T CA -1.849 60.133 62.100 -0.197 0.000 1.007 224 T CB 1.430 70.214 68.868 -0.140 0.000 1.186 224 T HN 0.327 nan 8.240 nan 0.000 0.499 225 P HA 0.223 nan 4.420 nan 0.000 0.269 225 P C -0.378 176.828 177.300 -0.156 0.000 1.215 225 P CA -0.514 62.472 63.100 -0.189 0.000 0.780 225 P CB 0.403 32.010 31.700 -0.155 0.000 0.898 226 K N 1.420 121.729 120.400 -0.152 0.000 2.401 226 K HA 0.286 4.607 4.320 0.002 0.000 0.278 226 K C 1.188 177.738 176.600 -0.084 0.000 1.018 226 K CA 0.908 57.128 56.287 -0.111 0.000 0.981 226 K CB -0.261 32.177 32.500 -0.102 0.000 0.933 226 K HN 0.858 nan 8.250 nan 0.000 0.477 227 G N 1.373 110.134 108.800 -0.066 0.000 2.157 227 G HA2 -0.268 3.693 3.960 0.002 0.000 0.239 227 G HA3 -0.268 3.693 3.960 0.002 0.000 0.239 227 G C 0.144 175.012 174.900 -0.053 0.000 0.982 227 G CA 0.331 45.401 45.100 -0.051 0.000 0.650 227 G HN 0.588 nan 8.290 nan 0.000 0.527 228 S N 0.347 116.007 115.700 -0.067 0.000 2.548 228 S HA 0.542 5.013 4.470 0.002 0.000 0.277 228 S C 1.861 176.429 174.600 -0.053 0.000 1.315 228 S CA 0.835 58.993 58.200 -0.069 0.000 1.050 228 S CB 1.061 64.206 63.200 -0.092 0.000 0.918 228 S HN 1.372 nan 8.310 nan 0.000 0.497 229 S N 4.867 120.538 115.700 -0.048 0.000 2.515 229 S HA 0.022 4.493 4.470 0.002 0.000 0.231 229 S C 1.602 176.185 174.600 -0.029 0.000 0.987 229 S CA 0.309 58.490 58.200 -0.032 0.000 0.936 229 S CB -0.459 62.724 63.200 -0.027 0.000 0.766 229 S HN 0.734 nan 8.310 nan 0.000 0.528 230 L N 1.223 122.415 121.223 -0.052 0.000 2.179 230 L HA 0.101 4.442 4.340 0.002 0.000 0.208 230 L C 2.881 179.740 176.870 -0.019 0.000 1.096 230 L CA 0.673 55.485 54.840 -0.047 0.000 0.779 230 L CB -1.355 40.638 42.059 -0.110 0.000 0.922 230 L HN 0.501 nan 8.230 nan 0.000 0.443 231 G N 1.088 109.869 108.800 -0.030 0.000 2.808 231 G HA2 -0.423 3.538 3.960 0.002 0.000 0.225 231 G HA3 -0.423 3.538 3.960 0.002 0.000 0.225 231 G C 1.202 176.107 174.900 0.010 0.000 1.210 231 G CA 1.804 46.894 45.100 -0.016 0.000 0.777 231 G HN 0.520 nan 8.290 nan 0.000 0.640 232 N N 1.119 119.827 118.700 0.013 0.000 2.142 232 N HA 0.018 4.759 4.740 0.002 0.000 0.186 232 N C 2.637 178.169 175.510 0.036 0.000 1.023 232 N CA 0.737 53.802 53.050 0.024 0.000 0.852 232 N CB -0.212 38.287 38.487 0.020 0.000 0.998 232 N HN 0.432 nan 8.380 nan 0.000 0.424 233 A N 1.495 124.340 122.820 0.042 0.000 1.851 233 A HA -0.134 4.187 4.320 0.002 0.000 0.216 233 A C 2.533 180.160 177.584 0.071 0.000 1.195 233 A CA 1.412 53.487 52.037 0.063 0.000 0.622 233 A CB -1.043 18.006 19.000 0.082 0.000 0.831 233 A HN 0.089 nan 8.150 nan 0.000 0.444 234 V N 0.927 120.884 119.914 0.072 0.000 2.252 234 V HA -0.320 3.801 4.120 0.002 0.000 0.249 234 V C 2.503 178.631 176.094 0.056 0.000 1.056 234 V CA 2.575 64.918 62.300 0.072 0.000 1.022 234 V CB -1.209 30.649 31.823 0.058 0.000 0.641 234 V HN 0.799 nan 8.190 nan 0.000 0.445 235 N N 0.222 118.955 118.700 0.056 0.000 2.069 235 N HA -0.171 4.570 4.740 0.002 0.000 0.191 235 N C 1.662 177.200 175.510 0.047 0.000 1.031 235 N CA 1.747 54.833 53.050 0.061 0.000 0.852 235 N CB -0.364 38.157 38.487 0.056 0.000 1.018 235 N HN 0.463 nan 8.380 nan 0.000 0.423 236 L N -0.380 120.867 121.223 0.041 0.000 2.191 236 L HA -0.097 4.244 4.340 0.002 0.000 0.212 236 L C 2.390 179.272 176.870 0.019 0.000 1.103 236 L CA 1.007 55.867 54.840 0.034 0.000 0.769 236 L CB -0.712 41.372 42.059 0.041 0.000 0.908 236 L HN 0.280 nan 8.230 nan 0.000 0.438 237 A N 0.178 123.003 122.820 0.008 0.000 1.845 237 A HA -0.168 4.153 4.320 0.002 0.000 0.215 237 A C 2.327 179.852 177.584 -0.098 0.000 1.195 237 A CA 1.861 53.855 52.037 -0.072 0.000 0.616 237 A CB -0.936 18.024 19.000 -0.068 0.000 0.832 237 A HN 0.146 nan 8.150 nan 0.000 0.443 238 V N 0.381 120.280 119.914 -0.025 0.000 2.278 238 V HA -0.343 3.779 4.120 0.002 0.000 0.251 238 V C 2.607 178.714 176.094 0.023 0.000 1.062 238 V CA 2.277 64.592 62.300 0.026 0.000 1.038 238 V CB -0.957 30.935 31.823 0.116 0.000 0.646 238 V HN 0.572 nan 8.190 nan 0.000 0.447 239 L N -0.408 120.828 121.223 0.022 0.000 2.079 239 L HA -0.244 4.097 4.340 0.002 0.000 0.210 239 L C 2.596 179.468 176.870 0.003 0.000 1.081 239 L CA 2.175 57.027 54.840 0.019 0.000 0.752 239 L CB -0.627 41.444 42.059 0.021 0.000 0.896 239 L HN 0.370 nan 8.230 nan 0.000 0.433 240 K N 0.741 121.129 120.400 -0.020 0.000 2.001 240 K HA -0.158 4.163 4.320 0.002 0.000 0.208 240 K C 2.172 178.741 176.600 -0.052 0.000 1.048 240 K CA 1.207 57.478 56.287 -0.027 0.000 0.932 240 K CB -0.095 32.384 32.500 -0.034 0.000 0.715 240 K HN 0.185 nan 8.250 nan 0.000 0.437 241 L N 1.182 122.335 121.223 -0.118 0.000 2.127 241 L HA -0.202 4.139 4.340 0.002 0.000 0.211 241 L C 2.320 179.184 176.870 -0.009 0.000 1.089 241 L CA 1.161 55.942 54.840 -0.099 0.000 0.757 241 L CB -0.516 41.459 42.059 -0.140 0.000 0.899 241 L HN 0.346 nan 8.230 nan 0.000 0.434 242 N N 0.286 118.995 118.700 0.015 0.000 2.171 242 N HA -0.171 4.570 4.740 0.002 0.000 0.184 242 N C 1.700 177.224 175.510 0.025 0.000 1.021 242 N CA 1.207 54.281 53.050 0.039 0.000 0.854 242 N CB 0.089 38.603 38.487 0.045 0.000 0.994 242 N HN 0.276 nan 8.380 nan 0.000 0.426 243 E N -0.315 119.895 120.200 0.016 0.000 2.268 243 E HA -0.112 4.239 4.350 0.002 0.000 0.195 243 E C 1.437 178.049 176.600 0.020 0.000 0.995 243 E CA 0.597 57.007 56.400 0.016 0.000 0.836 243 E CB 0.022 29.731 29.700 0.015 0.000 0.763 243 E HN 0.550 nan 8.360 nan 0.000 0.491 244 Q N -0.848 118.965 119.800 0.021 0.000 2.424 244 Q HA 0.057 4.398 4.340 0.002 0.000 0.204 244 Q C 1.158 177.176 176.000 0.030 0.000 0.933 244 Q CA 0.493 56.313 55.803 0.029 0.000 0.929 244 Q CB 0.810 29.570 28.738 0.036 0.000 1.037 244 Q HN 0.387 nan 8.270 nan 0.000 0.511 245 G N 1.327 110.146 108.800 0.030 0.000 2.162 245 G HA2 -0.312 3.649 3.960 0.002 0.000 0.260 245 G HA3 -0.312 3.649 3.960 0.002 0.000 0.260 245 G C 0.567 175.498 174.900 0.051 0.000 0.976 245 G CA 0.486 45.608 45.100 0.037 0.000 0.655 245 G HN 0.416 nan 8.290 nan 0.000 0.533 246 L N 0.035 121.286 121.223 0.047 0.000 2.217 246 L HA 0.287 4.628 4.340 0.002 0.000 0.211 246 L C 2.737 179.655 176.870 0.080 0.000 1.107 246 L CA 1.267 56.138 54.840 0.052 0.000 0.783 246 L CB -0.152 41.924 42.059 0.028 0.000 0.919 246 L HN 0.398 nan 8.230 nan 0.000 0.442 247 L N -0.630 120.654 121.223 0.102 0.000 2.141 247 L HA -0.196 4.145 4.340 0.002 0.000 0.209 247 L C 1.836 178.856 176.870 0.250 0.000 1.094 247 L CA 0.972 55.930 54.840 0.197 0.000 0.763 247 L CB -0.584 41.607 42.059 0.220 0.000 0.908 247 L HN 0.294 nan 8.230 nan 0.000 0.437 248 D N -0.317 120.179 120.400 0.160 0.000 2.194 248 D HA -0.128 4.514 4.640 0.002 0.000 0.204 248 D C 2.101 178.501 176.300 0.167 0.000 0.964 248 D CA 0.758 54.843 54.000 0.142 0.000 0.846 248 D CB 0.086 40.930 40.800 0.073 0.000 0.962 248 D HN 0.119 nan 8.370 nan 0.000 0.490 249 K N 0.428 120.911 120.400 0.139 0.000 2.026 249 K HA -0.063 4.258 4.320 0.002 0.000 0.208 249 K C 2.089 178.809 176.600 0.200 0.000 1.048 249 K CA 0.686 57.051 56.287 0.131 0.000 0.929 249 K CB -0.089 32.464 32.500 0.089 0.000 0.713 249 K HN 0.110 nan 8.250 nan 0.000 0.439 250 L N 0.718 122.082 121.223 0.234 0.000 2.056 250 L HA -0.204 4.137 4.340 0.002 0.000 0.207 250 L C 2.520 179.792 176.870 0.670 0.000 1.078 250 L CA 1.234 56.279 54.840 0.342 0.000 0.749 250 L CB -0.413 41.659 42.059 0.021 0.000 0.901 250 L HN 0.198 nan 8.230 nan 0.000 0.433 251 K N 1.148 121.937 120.400 0.647 0.000 1.973 251 K HA -0.260 4.062 4.320 0.002 0.000 0.212 251 K C 1.746 178.698 176.600 0.588 0.000 1.047 251 K CA 2.235 58.865 56.287 0.572 0.000 0.937 251 K CB -0.559 32.066 32.500 0.208 0.000 0.721 251 K HN 0.065 nan 8.250 nan 0.000 0.440 252 N N 0.232 119.178 118.700 0.411 0.000 2.192 252 N HA -0.225 4.516 4.740 0.002 0.000 0.188 252 N C 1.574 177.348 175.510 0.441 0.000 1.013 252 N CA 1.725 55.037 53.050 0.437 0.000 0.863 252 N CB -0.088 38.515 38.487 0.192 0.000 0.990 252 N HN 0.405 nan 8.380 nan 0.000 0.430 253 K N -0.768 119.830 120.400 0.330 0.000 1.984 253 K HA -0.135 4.186 4.320 0.002 0.000 0.209 253 K C 1.526 178.134 176.600 0.014 0.000 1.046 253 K CA 1.493 57.840 56.287 0.100 0.000 0.934 253 K CB -0.386 32.083 32.500 -0.052 0.000 0.717 253 K HN 0.253 nan 8.250 nan 0.000 0.438 254 W N -0.390 121.095 121.300 0.309 0.000 2.519 254 W HA -0.031 4.630 4.660 0.001 0.000 0.266 254 W C 1.893 178.429 176.519 0.029 0.000 1.253 254 W CA -0.046 57.383 57.345 0.140 0.000 1.274 254 W CB -0.045 29.462 29.460 0.078 0.000 1.114 254 W HN 0.270 nan 8.180 nan 0.000 0.596 255 W N -2.369 119.030 121.300 0.166 0.000 2.704 255 W HA 0.019 4.681 4.660 0.003 0.000 0.266 255 W C 0.955 177.146 176.519 -0.547 0.000 1.266 255 W CA 0.874 58.124 57.345 -0.157 0.000 1.377 255 W CB -0.301 29.023 29.460 -0.226 0.000 1.082 255 W HN 0.027 nan 8.180 nan 0.000 0.608 256 Y N -0.843 119.625 120.300 0.279 0.000 2.784 256 Y HA 0.052 4.605 4.550 0.004 0.000 0.267 256 Y C 1.917 177.858 175.900 0.068 0.000 1.117 256 Y CA 0.002 58.194 58.100 0.153 0.000 1.231 256 Y CB -0.758 37.785 38.460 0.138 0.000 1.441 256 Y HN -0.332 nan 8.280 nan 0.000 0.469 257 D N 1.052 121.567 120.400 0.191 0.000 2.309 257 D HA -0.097 4.544 4.640 0.002 0.000 0.212 257 D C 0.624 176.912 176.300 -0.020 0.000 0.968 257 D CA 1.286 55.320 54.000 0.057 0.000 0.882 257 D CB -0.075 40.726 40.800 0.003 0.000 0.918 257 D HN 0.381 nan 8.370 nan 0.000 0.503 258 K N 0.271 120.651 120.400 -0.034 0.000 2.618 258 K HA 0.262 4.583 4.320 0.002 0.000 0.207 258 K C 0.568 177.152 176.600 -0.027 0.000 1.058 258 K CA -0.313 55.933 56.287 -0.067 0.000 1.086 258 K CB 1.623 34.038 32.500 -0.141 0.000 0.827 258 K HN -0.085 nan 8.250 nan 0.000 0.481 259 G N 1.803 110.598 108.800 -0.009 0.000 2.420 259 G HA2 0.091 4.052 3.960 0.002 0.000 0.284 259 G HA3 0.091 4.052 3.960 0.002 0.000 0.284 259 G C -0.256 174.634 174.900 -0.018 0.000 1.177 259 G CA -0.461 44.621 45.100 -0.030 0.000 0.841 259 G HN 0.324 nan 8.290 nan 0.000 0.527 260 E N 0.374 120.551 120.200 -0.038 0.000 2.884 260 E HA 0.474 4.825 4.350 0.002 0.000 0.221 260 E C -0.610 175.978 176.600 -0.019 0.000 1.137 260 E CA -0.668 55.717 56.400 -0.024 0.000 1.160 260 E CB 0.052 29.733 29.700 -0.031 0.000 1.385 260 E HN 0.309 nan 8.360 nan 0.000 0.442 261 c N 0.000 118.600 118.600 -0.001 0.000 2.653 261 c HA 0.000 4.571 4.570 0.002 0.000 0.325 261 c CA 0.000 56.334 56.329 0.008 0.000 1.963 261 c CB 0.000 42.513 42.510 0.006 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568