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 1ofr_1_A DATA FIRST_RESID 20 DATA SEQUENCE EEDVRILGYD PLASPALLQV QIPATPTSLE TAKRGRREAI DIITGKDDRV DATA SEQUENCE LVIVGPCSIH DLEAAQEYAL RLKKLSDELK GDLSIIMRAY LEKPRXTVGW DATA SEQUENCE KGLINDPDVN NTFNINKGLQ SARQLFVNLT NIGLPIGSEM LDTISPQYLA DATA SEQUENCE DLVSFGAIGA RTTESQLHRE LASGLSFPVG FKNGTDGTLN VAVDACQAAA DATA SEQUENCE HSHHFMGVTK HGVAAITTTK GNEHCFVILR GGKKGTNYDA KSVAEAKAQL DATA SEQUENCE PAGSNGLMID YSHGNSNKDF RNQPKVNDVV CEQIANGENA ITGVMIESNI DATA SEQUENCE NEGNQGIPAE GKAGLKYGVS ITDACIGWET TEDVLRKLAA AVRQRREVNK DATA SEQUENCE K 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 20 E HA 0.000 nan 4.350 nan 0.000 0.291 20 E C 0.000 176.612 176.600 0.020 0.000 1.382 20 E CA 0.000 56.410 56.400 0.017 0.000 0.976 20 E CB 0.000 29.708 29.700 0.013 0.000 0.812 21 E N 2.112 122.328 120.200 0.026 0.000 2.435 21 E HA 0.239 4.591 4.350 0.003 0.000 0.272 21 E C -0.798 175.826 176.600 0.041 0.000 1.031 21 E CA -0.611 55.808 56.400 0.033 0.000 0.872 21 E CB 1.060 30.783 29.700 0.039 0.000 1.588 21 E HN 0.496 nan 8.360 nan 0.000 0.460 22 D N -0.598 119.831 120.400 0.049 0.000 3.041 22 D HA -0.227 4.414 4.640 0.003 0.000 0.214 22 D C 1.265 177.581 176.300 0.026 0.000 1.153 22 D CA 1.242 55.273 54.000 0.052 0.000 0.972 22 D CB -1.438 39.422 40.800 0.100 0.000 1.126 22 D HN 0.280 nan 8.370 nan 0.000 0.400 23 V N -2.320 117.606 119.914 0.021 0.000 2.660 23 V HA -0.228 3.894 4.120 0.003 0.000 0.257 23 V C 1.746 177.842 176.094 0.003 0.000 1.088 23 V CA 1.845 64.153 62.300 0.013 0.000 1.106 23 V CB -0.361 31.469 31.823 0.011 0.000 0.686 23 V HN 0.308 nan 8.190 nan 0.000 0.481 24 R N -0.115 120.384 120.500 -0.003 0.000 2.468 24 R HA 0.411 4.752 4.340 0.003 0.000 0.280 24 R C -0.267 176.012 176.300 -0.035 0.000 0.963 24 R CA -0.262 55.829 56.100 -0.014 0.000 1.083 24 R CB 0.571 30.864 30.300 -0.011 0.000 1.200 24 R HN 0.381 nan 8.270 nan 0.000 0.541 25 I N 2.170 122.714 120.570 -0.043 0.000 2.306 25 I HA 0.094 4.266 4.170 0.003 0.000 0.288 25 I C 1.339 177.401 176.117 -0.092 0.000 1.036 25 I CA -0.233 61.004 61.300 -0.105 0.000 1.221 25 I CB 1.340 39.265 38.000 -0.126 0.000 1.385 25 I HN 0.067 nan 8.210 nan 0.000 0.472 26 L N 5.295 126.459 121.223 -0.097 0.000 2.376 26 L HA 0.169 4.510 4.340 0.003 0.000 0.219 26 L C 1.030 177.865 176.870 -0.059 0.000 1.133 26 L CA 0.319 55.125 54.840 -0.057 0.000 0.816 26 L CB -0.282 41.755 42.059 -0.036 0.000 0.933 26 L HN 0.838 nan 8.230 nan 0.000 0.449 27 G N -1.653 107.058 108.800 -0.148 0.000 2.345 27 G HA2 0.171 4.133 3.960 0.003 0.000 0.310 27 G HA3 0.171 4.133 3.960 0.003 0.000 0.310 27 G C -1.909 172.864 174.900 -0.212 0.000 1.476 27 G CA -0.902 44.146 45.100 -0.086 0.000 0.978 27 G HN -0.161 nan 8.290 nan 0.000 0.656 28 Y N 0.756 121.063 120.300 0.012 0.000 2.352 28 Y HA 0.555 5.107 4.550 0.003 0.000 0.339 28 Y C 0.161 176.068 175.900 0.012 0.000 0.992 28 Y CA -0.837 57.269 58.100 0.010 0.000 1.100 28 Y CB 1.967 40.432 38.460 0.008 0.000 1.192 28 Y HN 0.379 nan 8.280 nan 0.000 0.458 29 D N 4.286 124.770 120.400 0.140 0.000 2.198 29 D HA 0.299 4.941 4.640 0.003 0.000 0.247 29 D C -2.302 174.050 176.300 0.087 0.000 1.010 29 D CA -1.283 52.771 54.000 0.091 0.000 0.880 29 D CB 1.589 42.423 40.800 0.056 0.000 1.209 29 D HN 0.356 nan 8.370 nan 0.000 0.451 30 P HA 0.158 nan 4.420 nan 0.000 0.268 30 P C -0.855 176.474 177.300 0.049 0.000 1.205 30 P CA -0.454 62.677 63.100 0.052 0.000 0.771 30 P CB 0.896 32.618 31.700 0.037 0.000 0.858 31 L N 2.725 123.981 121.223 0.055 0.000 2.372 31 L HA 0.588 4.930 4.340 0.003 0.000 0.273 31 L C -0.150 176.775 176.870 0.092 0.000 0.989 31 L CA -0.802 54.076 54.840 0.063 0.000 0.841 31 L CB 1.247 43.349 42.059 0.073 0.000 1.225 31 L HN 0.573 nan 8.230 nan 0.000 0.414 32 A N 3.525 126.400 122.820 0.093 0.000 2.565 32 A HA 0.403 4.725 4.320 0.003 0.000 0.237 32 A C 0.692 178.401 177.584 0.210 0.000 1.053 32 A CA 0.661 52.769 52.037 0.118 0.000 0.755 32 A CB -0.320 18.746 19.000 0.111 0.000 0.980 32 A HN 1.000 nan 8.150 nan 0.000 0.506 33 S N 2.806 118.581 115.700 0.125 0.000 2.624 33 S HA 0.378 4.850 4.470 0.003 0.000 0.263 33 S C -1.813 172.736 174.600 -0.085 0.000 1.287 33 S CA -0.626 57.611 58.200 0.063 0.000 0.990 33 S CB 0.490 63.703 63.200 0.023 0.000 0.950 33 S HN 0.439 nan 8.310 nan 0.000 0.561 34 P HA -0.041 nan 4.420 nan 0.000 0.213 34 P C 1.755 178.918 177.300 -0.229 0.000 1.170 34 P CA 2.082 64.745 63.100 -0.728 0.000 0.898 34 P CB -0.368 30.887 31.700 -0.742 0.000 0.787 35 A N -0.692 122.059 122.820 -0.114 0.000 1.927 35 A HA -0.238 4.084 4.320 0.003 0.000 0.220 35 A C 2.199 179.796 177.584 0.023 0.000 1.185 35 A CA 1.901 53.931 52.037 -0.012 0.000 0.639 35 A CB -1.790 17.274 19.000 0.108 0.000 0.820 35 A HN 0.162 nan 8.150 nan 0.000 0.451 36 L N -0.928 120.316 121.223 0.035 0.000 2.017 36 L HA -0.103 4.238 4.340 0.003 0.000 0.208 36 L C 2.231 179.128 176.870 0.045 0.000 1.073 36 L CA 1.596 56.460 54.840 0.041 0.000 0.745 36 L CB -0.462 41.622 42.059 0.042 0.000 0.894 36 L HN 0.329 nan 8.230 nan 0.000 0.432 37 L N -0.374 120.886 121.223 0.063 0.000 2.046 37 L HA -0.219 4.123 4.340 0.003 0.000 0.208 37 L C 2.501 179.405 176.870 0.056 0.000 1.077 37 L CA 1.764 56.658 54.840 0.090 0.000 0.747 37 L CB -1.100 41.081 42.059 0.202 0.000 0.896 37 L HN 0.532 nan 8.230 nan 0.000 0.432 38 Q N -1.520 118.297 119.800 0.027 0.000 2.364 38 Q HA -0.131 4.211 4.340 0.003 0.000 0.209 38 Q C 2.038 178.053 176.000 0.024 0.000 0.977 38 Q CA 0.916 56.731 55.803 0.021 0.000 0.885 38 Q CB 0.135 28.871 28.738 -0.004 0.000 0.941 38 Q HN 0.392 nan 8.270 nan 0.000 0.464 39 V N 0.332 120.262 119.914 0.026 0.000 2.575 39 V HA -0.157 3.965 4.120 0.003 0.000 0.242 39 V C 1.969 178.080 176.094 0.028 0.000 1.045 39 V CA 1.135 63.450 62.300 0.026 0.000 1.065 39 V CB -0.213 31.626 31.823 0.026 0.000 0.717 39 V HN 0.294 nan 8.190 nan 0.000 0.467 40 Q N 0.048 119.867 119.800 0.032 0.000 2.170 40 Q HA 0.003 4.345 4.340 0.003 0.000 0.203 40 Q C 0.527 176.546 176.000 0.031 0.000 0.976 40 Q CA 1.195 57.016 55.803 0.031 0.000 0.858 40 Q CB 0.118 28.877 28.738 0.035 0.000 0.907 40 Q HN 0.508 nan 8.270 nan 0.000 0.433 41 I N 2.125 122.717 120.570 0.036 0.000 2.750 41 I HA 0.246 4.418 4.170 0.003 0.000 0.279 41 I C -2.370 173.771 176.117 0.039 0.000 1.206 41 I CA -2.105 59.217 61.300 0.037 0.000 1.101 41 I CB 1.316 39.339 38.000 0.038 0.000 1.431 41 I HN -0.106 nan 8.210 nan 0.000 0.551 42 P HA 0.166 nan 4.420 nan 0.000 0.272 42 P C -0.416 176.909 177.300 0.041 0.000 1.223 42 P CA -0.215 62.906 63.100 0.034 0.000 0.784 42 P CB 1.465 33.181 31.700 0.028 0.000 0.923 43 A N 2.252 125.098 122.820 0.043 0.000 2.289 43 A HA 0.479 4.801 4.320 0.003 0.000 0.298 43 A C 0.885 178.493 177.584 0.040 0.000 1.208 43 A CA -0.308 51.759 52.037 0.050 0.000 0.845 43 A CB -0.373 18.661 19.000 0.056 0.000 1.125 43 A HN 0.645 nan 8.150 nan 0.000 0.517 44 T N 0.983 115.561 114.554 0.040 0.000 2.856 44 T HA 0.283 4.634 4.350 0.003 0.000 0.306 44 T C -1.714 173.005 174.700 0.031 0.000 1.062 44 T CA -0.884 61.236 62.100 0.032 0.000 1.083 44 T CB 0.448 69.335 68.868 0.031 0.000 0.984 44 T HN 0.324 nan 8.240 nan 0.000 0.542 45 P HA -0.025 nan 4.420 nan 0.000 0.218 45 P C 1.558 178.873 177.300 0.025 0.000 1.148 45 P CA 0.971 64.086 63.100 0.024 0.000 0.822 45 P CB -0.133 31.579 31.700 0.020 0.000 0.784 46 T N -1.209 113.359 114.554 0.025 0.000 2.737 46 T HA -0.091 4.261 4.350 0.003 0.000 0.265 46 T C 1.972 176.689 174.700 0.028 0.000 1.038 46 T CA 1.607 63.721 62.100 0.024 0.000 1.144 46 T CB -0.837 68.044 68.868 0.022 0.000 0.866 46 T HN 0.083 nan 8.240 nan 0.000 0.434 47 S N 1.587 117.307 115.700 0.034 0.000 2.359 47 S HA -0.014 4.458 4.470 0.003 0.000 0.224 47 S C 2.035 176.660 174.600 0.042 0.000 1.035 47 S CA 1.039 59.263 58.200 0.040 0.000 1.018 47 S CB -0.538 62.693 63.200 0.052 0.000 0.876 47 S HN 0.372 nan 8.310 nan 0.000 0.448 48 L N 0.927 122.175 121.223 0.043 0.000 2.191 48 L HA -0.089 4.253 4.340 0.003 0.000 0.212 48 L C 2.645 179.540 176.870 0.040 0.000 1.103 48 L CA 1.030 55.897 54.840 0.045 0.000 0.769 48 L CB -0.460 41.623 42.059 0.041 0.000 0.908 48 L HN 0.237 nan 8.230 nan 0.000 0.438 49 E N 0.257 120.477 120.200 0.033 0.000 2.046 49 E HA -0.131 4.221 4.350 0.003 0.000 0.190 49 E C 2.107 178.725 176.600 0.029 0.000 0.982 49 E CA 1.641 58.059 56.400 0.030 0.000 0.800 49 E CB -0.220 29.495 29.700 0.024 0.000 0.756 49 E HN 0.226 nan 8.360 nan 0.000 0.449 50 T N 0.535 115.104 114.554 0.026 0.000 2.720 50 T HA -0.177 4.174 4.350 0.003 0.000 0.268 50 T C 1.788 176.501 174.700 0.022 0.000 1.037 50 T CA 1.644 63.757 62.100 0.021 0.000 1.144 50 T CB -0.489 68.389 68.868 0.016 0.000 0.864 50 T HN 0.326 nan 8.240 nan 0.000 0.444 51 A N 1.644 124.482 122.820 0.030 0.000 1.902 51 A HA -0.097 4.225 4.320 0.003 0.000 0.217 51 A C 2.293 179.911 177.584 0.056 0.000 1.181 51 A CA 1.319 53.378 52.037 0.036 0.000 0.623 51 A CB -0.340 18.692 19.000 0.052 0.000 0.818 51 A HN 0.401 nan 8.150 nan 0.000 0.443 52 K N -0.842 119.592 120.400 0.056 0.000 2.097 52 K HA -0.106 4.216 4.320 0.003 0.000 0.205 52 K C 2.344 178.976 176.600 0.053 0.000 1.050 52 K CA 1.164 57.489 56.287 0.063 0.000 0.938 52 K CB -0.157 32.374 32.500 0.053 0.000 0.718 52 K HN 0.471 nan 8.250 nan 0.000 0.442 53 R N 0.735 121.258 120.500 0.038 0.000 2.070 53 R HA -0.123 4.219 4.340 0.003 0.000 0.233 53 R C 2.381 178.698 176.300 0.028 0.000 1.137 53 R CA 1.749 57.865 56.100 0.028 0.000 0.945 53 R CB -0.600 29.712 30.300 0.019 0.000 0.845 53 R HN 0.264 nan 8.270 nan 0.000 0.430 54 G N 0.799 109.616 108.800 0.027 0.000 2.469 54 G HA2 -0.302 3.660 3.960 0.003 0.000 0.219 54 G HA3 -0.302 3.660 3.960 0.003 0.000 0.219 54 G C 1.412 176.341 174.900 0.048 0.000 1.150 54 G CA 0.938 46.053 45.100 0.025 0.000 0.763 54 G HN 0.365 nan 8.290 nan 0.000 0.561 55 R N -0.146 120.401 120.500 0.077 0.000 2.092 55 R HA 0.047 4.389 4.340 0.003 0.000 0.231 55 R C 2.786 179.131 176.300 0.077 0.000 1.119 55 R CA 0.923 57.094 56.100 0.119 0.000 0.970 55 R CB -0.266 30.134 30.300 0.166 0.000 0.864 55 R HN 0.300 nan 8.270 nan 0.000 0.440 56 R N 0.918 121.448 120.500 0.051 0.000 2.062 56 R HA -0.109 4.233 4.340 0.003 0.000 0.231 56 R C 2.187 178.484 176.300 -0.006 0.000 1.136 56 R CA 1.446 57.561 56.100 0.025 0.000 0.948 56 R CB -0.188 30.127 30.300 0.024 0.000 0.845 56 R HN 0.336 nan 8.270 nan 0.000 0.430 57 E N 0.563 120.759 120.200 -0.006 0.000 2.058 57 E HA -0.210 4.142 4.350 0.003 0.000 0.194 57 E C 2.072 178.642 176.600 -0.050 0.000 0.997 57 E CA 1.303 57.687 56.400 -0.027 0.000 0.801 57 E CB -0.169 29.517 29.700 -0.023 0.000 0.746 57 E HN 0.352 nan 8.360 nan 0.000 0.450 58 A N 1.185 123.984 122.820 -0.035 0.000 1.908 58 A HA -0.211 4.111 4.320 0.003 0.000 0.218 58 A C 2.187 179.712 177.584 -0.097 0.000 1.181 58 A CA 1.326 53.330 52.037 -0.056 0.000 0.627 58 A CB -0.676 18.343 19.000 0.033 0.000 0.818 58 A HN 0.168 nan 8.150 nan 0.000 0.445 59 I N -0.225 120.286 120.570 -0.098 0.000 2.226 59 I HA -0.227 3.944 4.170 0.003 0.000 0.245 59 I C 1.857 177.855 176.117 -0.198 0.000 1.100 59 I CA 1.446 62.605 61.300 -0.236 0.000 1.374 59 I CB -0.472 37.348 38.000 -0.299 0.000 1.057 59 I HN 0.275 nan 8.210 nan 0.000 0.413 60 D N 1.007 121.335 120.400 -0.120 0.000 2.117 60 D HA -0.134 4.508 4.640 0.003 0.000 0.197 60 D C 2.287 178.531 176.300 -0.094 0.000 0.987 60 D CA 1.380 55.327 54.000 -0.089 0.000 0.829 60 D CB -0.125 40.641 40.800 -0.056 0.000 0.961 60 D HN 0.347 nan 8.370 nan 0.000 0.460 61 I N 1.355 121.859 120.570 -0.110 0.000 2.179 61 I HA -0.215 3.956 4.170 0.003 0.000 0.242 61 I C 2.575 178.601 176.117 -0.151 0.000 1.088 61 I CA 0.856 62.084 61.300 -0.121 0.000 1.357 61 I CB -0.317 37.601 38.000 -0.137 0.000 1.051 61 I HN 0.012 nan 8.210 nan 0.000 0.409 62 I N -0.891 119.555 120.570 -0.206 0.000 2.830 62 I HA -0.142 4.030 4.170 0.003 0.000 0.263 62 I C 2.131 178.176 176.117 -0.120 0.000 1.230 62 I CA 1.545 62.705 61.300 -0.234 0.000 1.480 62 I CB -0.616 37.163 38.000 -0.369 0.000 1.095 62 I HN 0.195 nan 8.210 nan 0.000 0.455 63 T N -2.580 111.913 114.554 -0.102 0.000 3.086 63 T HA 0.469 4.820 4.350 0.003 0.000 0.250 63 T C 1.542 176.224 174.700 -0.030 0.000 1.074 63 T CA 0.303 62.375 62.100 -0.047 0.000 0.988 63 T CB 0.318 69.155 68.868 -0.051 0.000 0.988 63 T HN 0.706 nan 8.240 nan 0.000 0.530 64 G N 1.745 110.518 108.800 -0.045 0.000 2.175 64 G HA2 -0.279 3.683 3.960 0.003 0.000 0.244 64 G HA3 -0.279 3.683 3.960 0.003 0.000 0.244 64 G C 0.804 175.688 174.900 -0.026 0.000 0.982 64 G CA 0.325 45.407 45.100 -0.030 0.000 0.641 64 G HN 0.543 nan 8.290 nan 0.000 0.527 65 K N -0.183 120.198 120.400 -0.032 0.000 2.366 65 K HA 0.146 4.468 4.320 0.003 0.000 0.198 65 K C 0.404 176.988 176.600 -0.027 0.000 1.044 65 K CA 0.897 57.169 56.287 -0.025 0.000 0.973 65 K CB 0.187 32.672 32.500 -0.024 0.000 0.767 65 K HN 0.408 nan 8.250 nan 0.000 0.475 66 D N 0.118 120.496 120.400 -0.037 0.000 2.646 66 D HA 0.024 4.666 4.640 0.003 0.000 0.245 66 D C -0.553 175.725 176.300 -0.037 0.000 1.099 66 D CA -0.734 53.245 54.000 -0.035 0.000 0.849 66 D CB 1.611 42.386 40.800 -0.042 0.000 1.448 66 D HN 0.039 nan 8.370 nan 0.000 0.489 67 D N 1.242 121.625 120.400 -0.029 0.000 2.349 67 D HA 0.041 4.682 4.640 0.003 0.000 0.224 67 D C 0.412 176.693 176.300 -0.031 0.000 1.029 67 D CA 0.106 54.090 54.000 -0.027 0.000 0.879 67 D CB 0.251 41.040 40.800 -0.018 0.000 0.906 67 D HN 0.048 nan 8.370 nan 0.000 0.528 68 R N -0.099 120.378 120.500 -0.037 0.000 2.652 68 R HA 0.518 4.859 4.340 0.003 0.000 0.272 68 R C -0.627 175.640 176.300 -0.055 0.000 1.162 68 R CA -0.725 55.350 56.100 -0.041 0.000 1.199 68 R CB 1.071 31.346 30.300 -0.041 0.000 1.166 68 R HN -0.022 nan 8.270 nan 0.000 0.597 69 V N 2.135 122.015 119.914 -0.058 0.000 2.495 69 V HA 0.168 4.290 4.120 0.003 0.000 0.298 69 V C -0.593 175.441 176.094 -0.099 0.000 1.031 69 V CA -0.841 61.414 62.300 -0.074 0.000 0.871 69 V CB 1.632 33.423 31.823 -0.053 0.000 0.988 69 V HN 0.398 nan 8.190 nan 0.000 0.432 70 L N 7.010 128.149 121.223 -0.140 0.000 2.361 70 L HA 0.451 4.793 4.340 0.003 0.000 0.278 70 L C -0.285 176.473 176.870 -0.186 0.000 1.113 70 L CA 0.567 55.302 54.840 -0.175 0.000 0.849 70 L CB 1.100 43.011 42.059 -0.247 0.000 1.155 70 L HN 0.448 nan 8.230 nan 0.000 0.452 71 V N 7.225 127.040 119.914 -0.164 0.000 2.349 71 V HA 0.341 4.463 4.120 0.003 0.000 0.284 71 V C -0.122 175.875 176.094 -0.161 0.000 1.014 71 V CA -0.608 61.593 62.300 -0.164 0.000 0.826 71 V CB 1.347 33.102 31.823 -0.114 0.000 1.009 71 V HN 0.485 nan 8.190 nan 0.000 0.431 72 I N 5.927 126.371 120.570 -0.209 0.000 2.269 72 I HA 0.365 4.536 4.170 0.003 0.000 0.293 72 I C -0.020 176.053 176.117 -0.073 0.000 1.106 72 I CA -0.014 61.189 61.300 -0.162 0.000 1.248 72 I CB 0.942 38.797 38.000 -0.242 0.000 1.444 72 I HN 0.342 nan 8.210 nan 0.000 0.497 73 V N 5.794 125.704 119.914 -0.006 0.000 2.680 73 V HA 1.027 5.149 4.120 0.003 0.000 0.309 73 V C -0.024 176.144 176.094 0.124 0.000 1.052 73 V CA 0.118 62.446 62.300 0.047 0.000 0.908 73 V CB 1.782 33.648 31.823 0.071 0.000 1.001 73 V HN 0.959 nan 8.190 nan 0.000 0.431 74 G N 5.222 114.067 108.800 0.074 0.000 2.337 74 G HA2 0.334 4.296 3.960 0.003 0.000 0.298 74 G HA3 0.334 4.296 3.960 0.003 0.000 0.298 74 G C -3.510 171.284 174.900 -0.177 0.000 1.335 74 G CA -0.658 44.396 45.100 -0.078 0.000 0.875 74 G HN 0.664 nan 8.290 nan 0.000 0.579 75 P HA 0.100 nan 4.420 nan 0.000 0.269 75 P C 1.267 178.493 177.300 -0.124 0.000 1.205 75 P CA 0.122 63.099 63.100 -0.206 0.000 0.780 75 P CB 0.658 32.234 31.700 -0.207 0.000 0.858 76 C N 0.877 120.119 119.300 -0.098 0.000 2.435 76 C HA 0.040 4.502 4.460 0.003 0.000 0.279 76 C C 0.673 175.649 174.990 -0.024 0.000 1.321 76 C CA 1.533 60.493 59.018 -0.096 0.000 1.752 76 C CB -1.527 26.164 27.740 -0.081 0.000 1.959 76 C HN 0.737 nan 8.230 nan 0.000 0.500 77 S N 0.067 115.804 115.700 0.063 0.000 2.556 77 S HA 0.536 5.007 4.470 0.003 0.000 0.280 77 S C -1.263 173.489 174.600 0.254 0.000 1.141 77 S CA -0.817 57.505 58.200 0.203 0.000 0.883 77 S CB 0.426 63.801 63.200 0.292 0.000 1.103 77 S HN 0.188 nan 8.310 nan 0.000 0.453 78 I N 4.557 125.298 120.570 0.285 0.000 2.428 78 I HA 0.392 4.564 4.170 0.003 0.000 0.289 78 I C 1.212 177.600 176.117 0.450 0.000 1.019 78 I CA -0.240 61.223 61.300 0.272 0.000 1.351 78 I CB 0.566 38.674 38.000 0.181 0.000 1.412 78 I HN 1.112 nan 8.210 nan 0.000 0.513 79 H N 2.244 121.400 119.070 0.144 0.000 3.680 79 H HA 0.264 4.822 4.556 0.003 0.000 0.260 79 H C -0.662 174.684 175.328 0.030 0.000 1.183 79 H CA -0.249 55.875 56.048 0.126 0.000 1.159 79 H CB 0.966 30.481 29.762 -0.412 0.000 1.567 79 H HN 0.526 nan 8.280 nan 0.000 0.648 80 D N 1.486 121.561 120.400 -0.541 0.000 2.440 80 D HA 0.162 4.804 4.640 0.003 0.000 0.252 80 D C 0.549 176.751 176.300 -0.162 0.000 1.180 80 D CA -0.520 53.226 54.000 -0.422 0.000 0.894 80 D CB 1.693 42.117 40.800 -0.627 0.000 1.111 80 D HN 0.016 nan 8.370 nan 0.000 0.544 81 L N 3.378 124.567 121.223 -0.057 0.000 2.265 81 L HA -0.067 4.275 4.340 0.003 0.000 0.215 81 L C 2.132 179.007 176.870 0.007 0.000 1.117 81 L CA 1.213 56.054 54.840 0.001 0.000 0.782 81 L CB -0.273 41.802 42.059 0.027 0.000 0.914 81 L HN 0.440 nan 8.230 nan 0.000 0.441 82 E N -0.357 119.846 120.200 0.004 0.000 2.016 82 E HA -0.117 4.235 4.350 0.003 0.000 0.190 82 E C 2.297 178.941 176.600 0.074 0.000 0.985 82 E CA 1.316 57.745 56.400 0.050 0.000 0.802 82 E CB -0.228 29.520 29.700 0.079 0.000 0.762 82 E HN 0.332 nan 8.360 nan 0.000 0.448 83 A N 0.690 123.533 122.820 0.038 0.000 1.933 83 A HA -0.053 4.268 4.320 0.003 0.000 0.218 83 A C 2.369 179.916 177.584 -0.062 0.000 1.175 83 A CA 1.938 53.926 52.037 -0.082 0.000 0.628 83 A CB -0.921 17.769 19.000 -0.517 0.000 0.814 83 A HN 0.357 nan 8.150 nan 0.000 0.444 84 A N -1.157 121.629 122.820 -0.058 0.000 1.972 84 A HA -0.149 4.172 4.320 0.003 0.000 0.219 84 A C 2.107 179.720 177.584 0.047 0.000 1.169 84 A CA 1.997 54.022 52.037 -0.019 0.000 0.635 84 A CB -0.368 18.626 19.000 -0.009 0.000 0.810 84 A HN 0.519 nan 8.150 nan 0.000 0.446 85 Q N -0.014 119.812 119.800 0.042 0.000 2.137 85 Q HA -0.096 4.246 4.340 0.003 0.000 0.198 85 Q C 1.894 177.915 176.000 0.035 0.000 0.960 85 Q CA 1.892 57.722 55.803 0.045 0.000 0.847 85 Q CB -0.270 28.491 28.738 0.038 0.000 0.915 85 Q HN 0.771 nan 8.270 nan 0.000 0.448 86 E N -1.303 118.922 120.200 0.042 0.000 2.051 86 E HA -0.239 4.112 4.350 0.003 0.000 0.192 86 E C 1.726 178.285 176.600 -0.068 0.000 0.991 86 E CA 1.118 57.522 56.400 0.006 0.000 0.799 86 E CB -0.350 29.394 29.700 0.073 0.000 0.748 86 E HN 0.507 nan 8.360 nan 0.000 0.449 87 Y N 0.852 121.050 120.300 -0.169 0.000 2.128 87 Y HA -0.246 4.306 4.550 0.002 0.000 0.284 87 Y C 2.088 177.846 175.900 -0.237 0.000 1.154 87 Y CA 1.910 59.854 58.100 -0.261 0.000 1.149 87 Y CB -0.632 37.740 38.460 -0.147 0.000 0.976 87 Y HN 0.167 nan 8.280 nan 0.000 0.505 88 A N 0.280 123.186 122.820 0.143 0.000 1.908 88 A HA -0.180 4.142 4.320 0.003 0.000 0.218 88 A C 2.207 179.758 177.584 -0.056 0.000 1.181 88 A CA 1.761 53.848 52.037 0.083 0.000 0.627 88 A CB -1.012 18.038 19.000 0.083 0.000 0.818 88 A HN 0.487 nan 8.150 nan 0.000 0.445 89 L N -0.379 120.787 121.223 -0.094 0.000 2.017 89 L HA -0.165 4.177 4.340 0.003 0.000 0.208 89 L C 2.695 179.457 176.870 -0.180 0.000 1.073 89 L CA 1.991 56.766 54.840 -0.108 0.000 0.745 89 L CB -1.403 40.599 42.059 -0.095 0.000 0.894 89 L HN 0.467 nan 8.230 nan 0.000 0.432 90 R N -0.588 119.691 120.500 -0.369 0.000 2.082 90 R HA -0.220 4.122 4.340 0.003 0.000 0.234 90 R C 2.101 178.227 176.300 -0.291 0.000 1.136 90 R CA 1.296 57.085 56.100 -0.518 0.000 0.935 90 R CB -0.820 28.692 30.300 -1.313 0.000 0.842 90 R HN 0.159 nan 8.270 nan 0.000 0.430 91 L N 1.719 122.709 121.223 -0.387 0.000 2.187 91 L HA -0.199 4.143 4.340 0.003 0.000 0.213 91 L C 2.147 179.050 176.870 0.056 0.000 1.100 91 L CA 1.808 56.670 54.840 0.038 0.000 0.765 91 L CB -0.395 41.682 42.059 0.030 0.000 0.904 91 L HN -0.022 nan 8.230 nan 0.000 0.437 92 K N 0.444 120.839 120.400 -0.008 0.000 2.007 92 K HA -0.094 4.227 4.320 0.003 0.000 0.206 92 K C 2.266 178.877 176.600 0.018 0.000 1.047 92 K CA 2.455 58.748 56.287 0.010 0.000 0.937 92 K CB -0.597 31.900 32.500 -0.006 0.000 0.718 92 K HN 0.229 nan 8.250 nan 0.000 0.438 93 K N 0.840 121.245 120.400 0.007 0.000 2.160 93 K HA -0.110 4.212 4.320 0.003 0.000 0.206 93 K C 2.150 178.779 176.600 0.048 0.000 1.047 93 K CA 1.807 58.107 56.287 0.021 0.000 0.930 93 K CB -1.080 31.427 32.500 0.012 0.000 0.720 93 K HN 0.258 nan 8.250 nan 0.000 0.450 94 L N 0.224 121.498 121.223 0.085 0.000 2.068 94 L HA 0.081 4.423 4.340 0.003 0.000 0.204 94 L C 2.631 179.533 176.870 0.053 0.000 1.076 94 L CA 2.256 57.151 54.840 0.091 0.000 0.753 94 L CB -0.620 41.534 42.059 0.158 0.000 0.910 94 L HN 0.386 nan 8.230 nan 0.000 0.439 95 S N -0.733 114.999 115.700 0.054 0.000 2.420 95 S HA -0.232 4.239 4.470 0.003 0.000 0.237 95 S C 1.698 176.309 174.600 0.019 0.000 1.023 95 S CA 1.632 59.851 58.200 0.031 0.000 0.991 95 S CB -0.518 62.701 63.200 0.031 0.000 0.792 95 S HN 0.568 nan 8.310 nan 0.000 0.488 96 D N 0.580 120.992 120.400 0.020 0.000 2.097 96 D HA -0.119 4.523 4.640 0.003 0.000 0.197 96 D C 1.968 178.275 176.300 0.011 0.000 0.984 96 D CA 1.173 55.181 54.000 0.013 0.000 0.826 96 D CB -0.378 40.430 40.800 0.014 0.000 0.973 96 D HN 0.644 nan 8.370 nan 0.000 0.460 97 E N 0.449 120.658 120.200 0.015 0.000 2.106 97 E HA -0.107 4.245 4.350 0.003 0.000 0.192 97 E C 1.510 178.113 176.600 0.004 0.000 0.984 97 E CA 0.556 56.962 56.400 0.010 0.000 0.806 97 E CB 0.118 29.828 29.700 0.015 0.000 0.750 97 E HN 0.234 nan 8.360 nan 0.000 0.458 98 L N 1.170 122.395 121.223 0.003 0.000 2.872 98 L HA 0.199 4.540 4.340 0.003 0.000 0.245 98 L C 1.785 178.651 176.870 -0.007 0.000 1.211 98 L CA -0.137 54.700 54.840 -0.004 0.000 1.013 98 L CB -0.003 42.050 42.059 -0.009 0.000 1.326 98 L HN 0.045 nan 8.230 nan 0.000 0.525 99 K N 0.421 120.819 120.400 -0.004 0.000 2.439 99 K HA -0.016 4.305 4.320 0.003 0.000 0.197 99 K C 1.719 178.313 176.600 -0.010 0.000 1.041 99 K CA 1.164 57.447 56.287 -0.007 0.000 0.970 99 K CB -0.114 32.384 32.500 -0.003 0.000 0.773 99 K HN 0.208 nan 8.250 nan 0.000 0.479 100 G N 1.057 109.852 108.800 -0.008 0.000 2.511 100 G HA2 -0.129 3.832 3.960 0.003 0.000 0.217 100 G HA3 -0.129 3.832 3.960 0.003 0.000 0.217 100 G C 0.742 175.634 174.900 -0.013 0.000 1.133 100 G CA 0.655 45.749 45.100 -0.009 0.000 0.792 100 G HN 0.390 nan 8.290 nan 0.000 0.539 101 D N -0.937 119.454 120.400 -0.015 0.000 2.448 101 D HA 0.175 4.817 4.640 0.003 0.000 0.256 101 D C 0.546 176.831 176.300 -0.025 0.000 1.108 101 D CA 0.042 54.031 54.000 -0.018 0.000 0.848 101 D CB 0.971 41.762 40.800 -0.015 0.000 1.281 101 D HN 0.196 nan 8.370 nan 0.000 0.509 102 L N 0.887 122.094 121.223 -0.026 0.000 2.385 102 L HA 0.400 4.742 4.340 0.003 0.000 0.273 102 L C -0.296 176.553 176.870 -0.035 0.000 0.990 102 L CA -0.664 54.155 54.840 -0.035 0.000 0.821 102 L CB 2.579 44.619 42.059 -0.033 0.000 1.279 102 L HN -0.210 nan 8.230 nan 0.000 0.412 103 S N 4.424 120.095 115.700 -0.049 0.000 2.461 103 S HA 0.580 5.052 4.470 0.003 0.000 0.322 103 S C -0.436 174.130 174.600 -0.057 0.000 1.063 103 S CA -0.543 57.629 58.200 -0.047 0.000 1.120 103 S CB -0.027 63.140 63.200 -0.055 0.000 0.968 103 S HN 0.431 nan 8.310 nan 0.000 0.467 104 I N 5.940 126.489 120.570 -0.035 0.000 2.342 104 I HA 0.419 4.591 4.170 0.003 0.000 0.291 104 I C -0.193 175.910 176.117 -0.022 0.000 1.010 104 I CA -0.468 60.815 61.300 -0.029 0.000 1.308 104 I CB 1.127 39.131 38.000 0.007 0.000 1.400 104 I HN 0.476 nan 8.210 nan 0.000 0.488 105 I N 6.487 127.031 120.570 -0.042 0.000 2.433 105 I HA 0.356 4.528 4.170 0.003 0.000 0.292 105 I C -0.029 176.092 176.117 0.006 0.000 1.001 105 I CA -0.617 60.667 61.300 -0.028 0.000 1.119 105 I CB 1.945 39.912 38.000 -0.055 0.000 1.289 105 I HN 0.599 nan 8.210 nan 0.000 0.438 106 M N 6.042 125.661 119.600 0.031 0.000 2.211 106 M HA 0.345 4.827 4.480 0.003 0.000 0.356 106 M C -0.260 176.076 176.300 0.061 0.000 1.216 106 M CA -0.190 55.153 55.300 0.072 0.000 1.134 106 M CB 0.585 33.242 32.600 0.095 0.000 1.564 106 M HN 0.488 nan 8.290 nan 0.000 0.463 107 R N 3.765 124.320 120.500 0.092 0.000 2.296 107 R HA 0.340 4.682 4.340 0.003 0.000 0.323 107 R C -0.490 175.893 176.300 0.138 0.000 1.067 107 R CA 0.026 56.233 56.100 0.178 0.000 0.946 107 R CB 0.461 30.820 30.300 0.098 0.000 0.991 107 R HN 0.768 nan 8.270 nan 0.000 0.448 108 A N 4.615 127.534 122.820 0.165 0.000 3.129 108 A HA 0.204 4.525 4.320 0.003 0.000 0.282 108 A C -0.943 176.793 177.584 0.253 0.000 0.948 108 A CA -0.565 51.539 52.037 0.112 0.000 1.027 108 A CB 0.224 19.152 19.000 -0.119 0.000 1.123 108 A HN 0.589 nan 8.150 nan 0.000 0.485 109 Y N 0.087 120.431 120.300 0.072 0.000 2.480 109 Y HA 0.138 4.690 4.550 0.004 0.000 0.338 109 Y C 1.102 177.078 175.900 0.127 0.000 1.220 109 Y CA -0.017 58.141 58.100 0.096 0.000 1.430 109 Y CB 0.668 39.172 38.460 0.073 0.000 1.311 109 Y HN 0.289 nan 8.280 nan 0.000 0.575 110 L N 3.301 124.651 121.223 0.213 0.000 2.848 110 L HA 0.226 4.567 4.340 0.003 0.000 0.240 110 L C 0.299 177.159 176.870 -0.016 0.000 1.232 110 L CA 0.349 55.255 54.840 0.110 0.000 1.031 110 L CB -1.990 40.081 42.059 0.021 0.000 1.338 110 L HN 0.946 nan 8.230 nan 0.000 0.509 111 E N -1.464 118.771 120.200 0.058 0.000 0.782 111 E HA 0.190 4.542 4.350 0.003 0.000 0.157 111 E C -1.008 175.639 176.600 0.079 0.000 2.410 111 E CA -0.817 55.550 56.400 -0.055 0.000 1.415 111 E CB 0.795 30.375 29.700 -0.200 0.000 0.810 111 E HN -0.142 nan 8.360 nan 0.000 0.846 112 K N 0.658 121.075 120.400 0.027 0.000 2.610 112 K HA 0.253 4.574 4.320 0.003 0.000 0.267 112 K C -2.969 173.645 176.600 0.023 0.000 0.943 112 K CA -1.538 54.791 56.287 0.070 0.000 0.862 112 K CB 2.104 34.654 32.500 0.083 0.000 1.376 112 K HN 0.406 nan 8.250 nan 0.000 0.412 113 P HA 0.081 nan 4.420 nan 0.000 0.249 113 P C 0.109 177.414 177.300 0.008 0.000 1.737 113 P CA -0.311 62.793 63.100 0.007 0.000 1.128 113 P CB -0.114 31.593 31.700 0.012 0.000 1.942 117 V N 1.804 121.737 119.914 0.031 0.000 3.625 117 V HA 0.533 4.655 4.120 0.003 0.000 0.302 117 V C 1.358 177.487 176.094 0.058 0.000 1.112 117 V CA 1.324 63.651 62.300 0.044 0.000 1.173 117 V CB 0.246 32.092 31.823 0.039 0.000 1.096 117 V HN 0.954 nan 8.190 nan 0.000 0.486 118 G N -0.350 108.499 108.800 0.083 0.000 2.331 118 G HA2 -0.066 3.896 3.960 0.003 0.000 0.479 118 G HA3 -0.066 3.896 3.960 0.003 0.000 0.479 118 G C -1.209 173.813 174.900 0.203 0.000 1.262 118 G CA -0.278 44.894 45.100 0.120 0.000 1.029 118 G HN 1.040 nan 8.290 nan 0.000 0.487 119 W N 1.149 122.452 121.300 0.006 0.000 2.034 119 W HA 0.675 5.338 4.660 0.005 0.000 0.357 119 W C 1.355 177.889 176.519 0.024 0.000 1.326 119 W CA -0.036 57.321 57.345 0.021 0.000 1.318 119 W CB 0.686 30.144 29.460 -0.003 0.000 1.193 119 W HN 0.462 nan 8.180 nan 0.000 0.620 120 K N 2.107 122.248 120.400 -0.432 0.000 2.399 120 K HA 0.373 4.695 4.320 0.003 0.000 0.196 120 K C 0.336 176.451 176.600 -0.808 0.000 1.103 120 K CA 0.761 56.753 56.287 -0.491 0.000 0.986 120 K CB 0.396 32.707 32.500 -0.315 0.000 0.952 120 K HN 0.668 nan 8.250 nan 0.000 0.541 121 G N 1.388 109.161 108.800 -1.712 0.000 2.525 121 G HA2 -0.158 3.804 3.960 0.003 0.000 0.685 121 G HA3 -0.158 3.804 3.960 0.003 0.000 0.685 121 G C -0.025 174.309 174.900 -0.944 0.000 1.285 121 G CA -0.560 43.677 45.100 -1.438 0.000 0.849 121 G HN 0.033 nan 8.290 nan 0.000 0.653 122 L N 0.567 121.499 121.223 -0.486 0.000 2.351 122 L HA 0.052 4.394 4.340 0.003 0.000 0.220 122 L C 2.337 179.162 176.870 -0.075 0.000 1.127 122 L CA 2.345 57.179 54.840 -0.010 0.000 0.786 122 L CB -0.276 41.846 42.059 0.105 0.000 0.914 122 L HN 0.632 nan 8.230 nan 0.000 0.443 123 I N -2.106 118.354 120.570 -0.183 0.000 3.339 123 I HA -0.043 4.129 4.170 0.003 0.000 0.285 123 I C 1.650 177.665 176.117 -0.169 0.000 1.201 123 I CA 0.319 61.517 61.300 -0.170 0.000 1.434 123 I CB -0.063 37.815 38.000 -0.203 0.000 1.152 123 I HN 0.177 nan 8.210 nan 0.000 0.443 124 N N -0.001 118.560 118.700 -0.231 0.000 2.368 124 N HA -0.059 4.682 4.740 0.003 0.000 0.176 124 N C 0.316 175.791 175.510 -0.059 0.000 1.021 124 N CA 0.910 53.825 53.050 -0.225 0.000 0.888 124 N CB 0.478 38.750 38.487 -0.358 0.000 0.995 124 N HN 0.054 nan 8.380 nan 0.000 0.437 125 D N -0.814 119.567 120.400 -0.031 0.000 2.517 125 D HA 0.132 4.774 4.640 0.003 0.000 0.263 125 D C -2.157 174.314 176.300 0.284 0.000 1.233 125 D CA -1.570 52.552 54.000 0.203 0.000 0.849 125 D CB 1.165 42.154 40.800 0.315 0.000 1.261 125 D HN 0.080 nan 8.370 nan 0.000 0.516 126 P HA -0.049 nan 4.420 nan 0.000 0.220 126 P C 0.486 177.921 177.300 0.225 0.000 1.148 126 P CA 0.763 63.985 63.100 0.203 0.000 0.803 126 P CB 0.687 32.448 31.700 0.102 0.000 0.782 127 D N -0.443 120.077 120.400 0.199 0.000 2.349 127 D HA 0.071 4.713 4.640 0.003 0.000 0.214 127 D C 0.414 176.807 176.300 0.154 0.000 1.063 127 D CA 0.008 54.095 54.000 0.145 0.000 0.847 127 D CB 0.297 41.154 40.800 0.095 0.000 0.933 127 D HN -0.106 nan 8.370 nan 0.000 0.513 128 V N 2.159 122.237 119.914 0.274 0.000 5.949 128 V HA -0.285 3.837 4.120 0.003 0.000 0.287 128 V C 0.414 176.574 176.094 0.109 0.000 0.603 128 V CA 1.304 63.718 62.300 0.190 0.000 0.608 128 V CB -2.564 29.222 31.823 -0.063 0.000 0.259 128 V HN 0.621 nan 8.190 nan 0.000 0.742 129 N N -1.337 117.450 118.700 0.144 0.000 2.453 129 N HA 0.192 4.934 4.740 0.003 0.000 0.267 129 N C 0.287 175.817 175.510 0.033 0.000 1.482 129 N CA -0.171 52.918 53.050 0.066 0.000 0.841 129 N CB 0.394 38.902 38.487 0.035 0.000 1.408 129 N HN 0.406 nan 8.380 nan 0.000 0.490 130 N N -0.117 118.634 118.700 0.084 0.000 2.678 130 N HA -0.159 4.583 4.740 0.003 0.000 0.250 130 N C -1.139 174.163 175.510 -0.348 0.000 1.136 130 N CA 1.942 54.964 53.050 -0.046 0.000 0.757 130 N CB -1.397 37.050 38.487 -0.068 0.000 1.135 130 N HN 0.521 nan 8.380 nan 0.000 0.565 131 T N 0.198 114.657 114.554 -0.158 0.000 3.145 131 T HA 0.357 4.709 4.350 0.003 0.000 0.362 131 T C 0.238 174.927 174.700 -0.019 0.000 1.340 131 T CA -0.568 61.416 62.100 -0.193 0.000 1.069 131 T CB -0.350 68.476 68.868 -0.069 0.000 1.129 131 T HN 0.122 nan 8.240 nan 0.000 0.585 132 F N 2.606 122.564 119.950 0.013 0.000 2.607 132 F HA 0.160 4.689 4.527 0.003 0.000 0.374 132 F C 1.315 177.111 175.800 -0.007 0.000 1.104 132 F CA -0.429 57.568 58.000 -0.005 0.000 1.296 132 F CB 0.342 39.330 39.000 -0.021 0.000 1.085 132 F HN 0.435 nan 8.300 nan 0.000 0.584 133 N N 3.743 122.551 118.700 0.181 0.000 2.700 133 N HA 0.170 4.911 4.740 0.003 0.000 0.242 133 N C 0.267 175.797 175.510 0.034 0.000 1.541 133 N CA -0.138 52.964 53.050 0.087 0.000 0.764 133 N CB 0.092 38.620 38.487 0.069 0.000 1.319 133 N HN 0.433 nan 8.380 nan 0.000 0.518 134 I N 0.777 121.350 120.570 0.005 0.000 2.151 134 I HA -0.283 3.889 4.170 0.003 0.000 0.243 134 I C 2.138 178.206 176.117 -0.081 0.000 1.080 134 I CA 1.071 62.332 61.300 -0.065 0.000 1.339 134 I CB -0.211 37.733 38.000 -0.092 0.000 1.039 134 I HN 0.438 nan 8.210 nan 0.000 0.409 135 N N 0.579 119.250 118.700 -0.048 0.000 2.061 135 N HA -0.255 4.487 4.740 0.003 0.000 0.193 135 N C 1.943 177.431 175.510 -0.036 0.000 1.030 135 N CA 1.464 54.488 53.050 -0.043 0.000 0.856 135 N CB -0.332 38.151 38.487 -0.006 0.000 1.023 135 N HN 0.448 nan 8.380 nan 0.000 0.424 136 K N 0.588 120.980 120.400 -0.014 0.000 2.217 136 K HA -0.043 4.278 4.320 0.003 0.000 0.202 136 K C 1.971 178.561 176.600 -0.017 0.000 1.051 136 K CA 1.088 57.373 56.287 -0.003 0.000 0.952 136 K CB -0.213 32.297 32.500 0.018 0.000 0.736 136 K HN 0.118 nan 8.250 nan 0.000 0.453 137 G N 1.582 110.361 108.800 -0.035 0.000 2.421 137 G HA2 -0.230 3.732 3.960 0.003 0.000 0.216 137 G HA3 -0.230 3.732 3.960 0.003 0.000 0.216 137 G C 1.453 176.289 174.900 -0.107 0.000 1.171 137 G CA 0.665 45.731 45.100 -0.058 0.000 0.775 137 G HN 0.215 nan 8.290 nan 0.000 0.543 138 L N 0.003 121.134 121.223 -0.154 0.000 2.131 138 L HA -0.122 4.220 4.340 0.003 0.000 0.210 138 L C 3.147 179.946 176.870 -0.118 0.000 1.092 138 L CA 1.038 55.754 54.840 -0.207 0.000 0.759 138 L CB -0.390 41.472 42.059 -0.328 0.000 0.903 138 L HN 0.321 nan 8.230 nan 0.000 0.435 139 Q N -0.720 119.042 119.800 -0.063 0.000 2.079 139 Q HA -0.137 4.205 4.340 0.003 0.000 0.200 139 Q C 2.445 178.428 176.000 -0.028 0.000 0.974 139 Q CA 1.669 57.457 55.803 -0.025 0.000 0.840 139 Q CB -0.056 28.681 28.738 -0.003 0.000 0.898 139 Q HN 0.438 nan 8.270 nan 0.000 0.430 140 S N 1.096 116.779 115.700 -0.028 0.000 2.355 140 S HA -0.163 4.309 4.470 0.003 0.000 0.222 140 S C 2.098 176.674 174.600 -0.041 0.000 1.031 140 S CA 0.959 59.154 58.200 -0.009 0.000 0.993 140 S CB -0.405 62.804 63.200 0.016 0.000 0.859 140 S HN 0.493 nan 8.310 nan 0.000 0.453 141 A N 2.289 125.042 122.820 -0.113 0.000 1.852 141 A HA -0.229 4.092 4.320 0.003 0.000 0.217 141 A C 2.115 179.491 177.584 -0.347 0.000 1.215 141 A CA 2.007 53.886 52.037 -0.263 0.000 0.641 141 A CB -0.838 17.951 19.000 -0.352 0.000 0.838 141 A HN 0.422 nan 8.150 nan 0.000 0.450 142 R N -1.140 119.204 120.500 -0.260 0.000 2.103 142 R HA -0.247 4.094 4.340 0.003 0.000 0.242 142 R C 2.491 178.784 176.300 -0.012 0.000 1.142 142 R CA 2.107 58.115 56.100 -0.153 0.000 0.960 142 R CB -0.296 29.977 30.300 -0.045 0.000 0.858 142 R HN 0.626 nan 8.270 nan 0.000 0.439 143 Q N 0.799 120.601 119.800 0.004 0.000 2.030 143 Q HA -0.192 4.150 4.340 0.003 0.000 0.204 143 Q C 1.987 178.040 176.000 0.089 0.000 0.986 143 Q CA 1.868 57.698 55.803 0.045 0.000 0.843 143 Q CB -0.548 28.210 28.738 0.034 0.000 0.904 143 Q HN 0.358 nan 8.270 nan 0.000 0.420 144 L N -0.369 120.915 121.223 0.101 0.000 1.956 144 L HA -0.185 4.156 4.340 0.003 0.000 0.216 144 L C 2.012 179.060 176.870 0.296 0.000 1.073 144 L CA 2.036 56.985 54.840 0.181 0.000 0.762 144 L CB -1.055 41.133 42.059 0.215 0.000 0.889 144 L HN 0.282 nan 8.230 nan 0.000 0.433 145 F N -0.557 119.410 119.950 0.029 0.000 2.115 145 F HA -0.235 4.294 4.527 0.003 0.000 0.300 145 F C 2.506 178.323 175.800 0.027 0.000 1.092 145 F CA 1.531 59.546 58.000 0.026 0.000 1.245 145 F CB -1.468 37.545 39.000 0.022 0.000 0.995 145 F HN -0.010 nan 8.300 nan 0.000 0.481 146 V N 0.231 120.282 119.914 0.228 0.000 2.358 146 V HA -0.273 3.849 4.120 0.003 0.000 0.246 146 V C 2.229 178.382 176.094 0.098 0.000 1.047 146 V CA 1.821 64.201 62.300 0.134 0.000 1.035 146 V CB -0.664 31.218 31.823 0.099 0.000 0.658 146 V HN 0.326 nan 8.190 nan 0.000 0.452 147 N N 0.457 119.216 118.700 0.098 0.000 2.069 147 N HA -0.136 4.606 4.740 0.003 0.000 0.191 147 N C 1.847 177.393 175.510 0.061 0.000 1.031 147 N CA 1.547 54.639 53.050 0.071 0.000 0.852 147 N CB -0.354 38.176 38.487 0.070 0.000 1.018 147 N HN 0.397 nan 8.380 nan 0.000 0.423 148 L N 0.787 122.052 121.223 0.069 0.000 1.988 148 L HA -0.126 4.215 4.340 0.003 0.000 0.207 148 L C 2.653 179.538 176.870 0.025 0.000 1.071 148 L CA 1.728 56.592 54.840 0.041 0.000 0.744 148 L CB -1.351 40.719 42.059 0.020 0.000 0.893 148 L HN 0.283 nan 8.230 nan 0.000 0.433 149 T N -3.108 111.459 114.554 0.023 0.000 2.946 149 T HA -0.196 4.155 4.350 0.003 0.000 0.271 149 T C 1.526 176.243 174.700 0.028 0.000 1.104 149 T CA 1.598 63.709 62.100 0.017 0.000 1.114 149 T CB -0.615 68.268 68.868 0.025 0.000 0.867 149 T HN 0.237 nan 8.240 nan 0.000 0.513 150 N N 1.867 120.589 118.700 0.036 0.000 2.396 150 N HA 0.018 4.759 4.740 0.003 0.000 0.180 150 N C 1.472 176.996 175.510 0.025 0.000 1.028 150 N CA 0.933 54.003 53.050 0.033 0.000 0.893 150 N CB -0.502 38.008 38.487 0.038 0.000 0.967 150 N HN 0.824 nan 8.380 nan 0.000 0.440 151 I N -4.141 116.442 120.570 0.022 0.000 3.855 151 I HA 0.471 4.643 4.170 0.003 0.000 0.327 151 I C 0.871 176.996 176.117 0.013 0.000 1.359 151 I CA 0.106 61.416 61.300 0.016 0.000 1.142 151 I CB -0.239 37.769 38.000 0.013 0.000 1.041 151 I HN 0.054 nan 8.210 nan 0.000 0.403 152 G N 2.058 110.867 108.800 0.015 0.000 2.143 152 G HA2 -0.279 3.683 3.960 0.003 0.000 0.248 152 G HA3 -0.279 3.683 3.960 0.003 0.000 0.248 152 G C -0.330 174.577 174.900 0.011 0.000 0.991 152 G CA 0.298 45.406 45.100 0.013 0.000 0.689 152 G HN 0.454 nan 8.290 nan 0.000 0.522 153 L N 1.466 122.696 121.223 0.011 0.000 2.276 153 L HA 0.712 5.054 4.340 0.003 0.000 0.286 153 L C -2.028 174.839 176.870 -0.005 0.000 1.024 153 L CA -2.533 52.313 54.840 0.010 0.000 0.826 153 L CB 1.204 43.276 42.059 0.022 0.000 1.211 153 L HN -0.120 nan 8.230 nan 0.000 0.422 154 P HA 0.287 nan 4.420 nan 0.000 0.270 154 P C -0.985 176.282 177.300 -0.056 0.000 1.223 154 P CA 0.002 63.084 63.100 -0.029 0.000 0.785 154 P CB 0.589 32.280 31.700 -0.014 0.000 0.923 155 I N -2.423 118.077 120.570 -0.116 0.000 2.828 155 I HA 0.896 5.067 4.170 0.003 0.000 0.302 155 I C -0.390 175.618 176.117 -0.181 0.000 1.101 155 I CA -1.048 60.143 61.300 -0.182 0.000 1.031 155 I CB 2.551 40.317 38.000 -0.390 0.000 1.231 155 I HN 0.324 nan 8.210 nan 0.000 0.427 156 G N 1.501 110.244 108.800 -0.096 0.000 2.519 156 G HA2 0.675 4.636 3.960 0.003 0.000 0.307 156 G HA3 0.675 4.636 3.960 0.003 0.000 0.307 156 G C -1.629 173.176 174.900 -0.159 0.000 1.266 156 G CA -0.612 44.492 45.100 0.008 0.000 0.970 156 G HN 0.735 nan 8.290 nan 0.000 0.481 157 S N -0.762 114.714 115.700 -0.374 0.000 2.607 157 S HA 0.504 4.976 4.470 0.003 0.000 0.273 157 S C -1.242 172.910 174.600 -0.747 0.000 1.148 157 S CA -0.659 57.229 58.200 -0.520 0.000 0.833 157 S CB 1.991 65.092 63.200 -0.164 0.000 1.130 157 S HN 0.638 nan 8.310 nan 0.000 0.470 158 E N 1.978 121.648 120.200 -0.884 0.000 2.227 158 E HA 0.249 4.601 4.350 0.003 0.000 0.282 158 E C -0.563 175.888 176.600 -0.248 0.000 1.015 158 E CA -0.571 55.480 56.400 -0.582 0.000 0.823 158 E CB 0.520 29.962 29.700 -0.430 0.000 1.081 158 E HN 0.476 nan 8.360 nan 0.000 0.396 159 M N 6.627 126.129 119.600 -0.164 0.000 2.775 159 M HA 0.035 4.516 4.480 0.003 0.000 0.313 159 M C 0.591 176.916 176.300 0.040 0.000 1.429 159 M CA -0.092 55.182 55.300 -0.044 0.000 1.494 159 M CB -0.250 32.336 32.600 -0.024 0.000 1.274 159 M HN 0.592 nan 8.290 nan 0.000 0.491 160 L N 1.332 122.564 121.223 0.016 0.000 1.943 160 L HA -0.138 4.204 4.340 0.003 0.000 0.215 160 L C 0.954 177.898 176.870 0.123 0.000 1.074 160 L CA 1.885 56.759 54.840 0.057 0.000 0.759 160 L CB -1.614 40.439 42.059 -0.010 0.000 0.888 160 L HN 0.507 nan 8.230 nan 0.000 0.433 161 D N -2.650 117.753 120.400 0.006 0.000 2.666 161 D HA 0.224 4.865 4.640 0.003 0.000 0.252 161 D C 0.718 176.938 176.300 -0.132 0.000 1.143 161 D CA 0.104 54.064 54.000 -0.068 0.000 1.096 161 D CB 0.262 41.038 40.800 -0.040 0.000 1.260 161 D HN 0.063 nan 8.370 nan 0.000 0.633 162 T N -2.907 111.572 114.554 -0.125 0.000 3.186 162 T HA 0.341 4.693 4.350 0.003 0.000 0.257 162 T C 0.969 175.686 174.700 0.028 0.000 1.029 162 T CA -0.146 61.902 62.100 -0.086 0.000 0.916 162 T CB -0.659 68.147 68.868 -0.104 0.000 1.041 162 T HN 0.432 nan 8.240 nan 0.000 0.562 163 I N -0.265 120.332 120.570 0.044 0.000 3.739 163 I HA 0.086 4.258 4.170 0.003 0.000 0.272 163 I C 2.369 178.604 176.117 0.197 0.000 1.167 163 I CA -0.060 61.313 61.300 0.122 0.000 1.386 163 I CB -0.148 37.925 38.000 0.123 0.000 1.490 163 I HN 0.117 nan 8.210 nan 0.000 0.452 164 S N 1.989 117.754 115.700 0.108 0.000 2.380 164 S HA -0.143 4.329 4.470 0.003 0.000 0.229 164 S C -0.687 174.009 174.600 0.160 0.000 1.043 164 S CA 1.896 60.151 58.200 0.090 0.000 1.038 164 S CB -1.372 61.812 63.200 -0.026 0.000 0.872 164 S HN 0.270 nan 8.310 nan 0.000 0.456 165 P HA -0.105 nan 4.420 nan 0.000 0.216 165 P C 1.554 178.936 177.300 0.137 0.000 1.150 165 P CA 0.954 64.135 63.100 0.135 0.000 0.837 165 P CB -0.057 31.703 31.700 0.101 0.000 0.786 166 Q N -1.789 118.078 119.800 0.111 0.000 2.226 166 Q HA -0.164 4.177 4.340 0.003 0.000 0.204 166 Q C 1.688 177.651 176.000 -0.061 0.000 0.975 166 Q CA 1.508 57.310 55.803 -0.002 0.000 0.866 166 Q CB -0.617 28.068 28.738 -0.089 0.000 0.915 166 Q HN 0.467 nan 8.270 nan 0.000 0.440 167 Y N -0.875 119.423 120.300 -0.002 0.000 2.544 167 Y HA 0.008 4.560 4.550 0.003 0.000 0.286 167 Y C 1.658 177.540 175.900 -0.029 0.000 1.141 167 Y CA 0.574 58.660 58.100 -0.024 0.000 1.299 167 Y CB 0.450 38.876 38.460 -0.058 0.000 1.030 167 Y HN -0.000 nan 8.280 nan 0.000 0.543 168 L N -2.858 118.451 121.223 0.145 0.000 3.284 168 L HA 0.364 4.705 4.340 0.003 0.000 0.294 168 L C 2.147 179.155 176.870 0.230 0.000 1.183 168 L CA 0.477 55.402 54.840 0.141 0.000 1.056 168 L CB -0.389 41.679 42.059 0.016 0.000 1.513 168 L HN -0.081 nan 8.230 nan 0.000 0.601 169 A N 1.673 124.625 122.820 0.220 0.000 1.940 169 A HA -0.311 4.010 4.320 0.003 0.000 0.221 169 A C 1.947 179.698 177.584 0.278 0.000 1.190 169 A CA 2.481 54.704 52.037 0.310 0.000 0.647 169 A CB -0.756 18.376 19.000 0.220 0.000 0.821 169 A HN 0.648 nan 8.150 nan 0.000 0.457 170 D N -0.187 120.318 120.400 0.176 0.000 2.311 170 D HA -0.144 4.498 4.640 0.003 0.000 0.212 170 D C 1.497 177.882 176.300 0.142 0.000 0.972 170 D CA 1.281 55.365 54.000 0.139 0.000 0.887 170 D CB -0.358 40.496 40.800 0.089 0.000 0.915 170 D HN 0.553 nan 8.370 nan 0.000 0.497 171 L N 0.170 121.493 121.223 0.167 0.000 2.638 171 L HA 0.167 4.509 4.340 0.003 0.000 0.232 171 L C 0.507 177.402 176.870 0.042 0.000 1.099 171 L CA -0.179 54.741 54.840 0.134 0.000 0.883 171 L CB 0.996 43.183 42.059 0.213 0.000 1.136 171 L HN -0.194 nan 8.230 nan 0.000 0.492 172 V N -0.047 119.878 119.914 0.018 0.000 2.498 172 V HA 0.106 4.227 4.120 0.003 0.000 0.279 172 V C 1.023 176.938 176.094 -0.298 0.000 1.048 172 V CA 0.293 62.439 62.300 -0.256 0.000 0.967 172 V CB 1.617 33.155 31.823 -0.475 0.000 0.988 172 V HN 0.183 nan 8.190 nan 0.000 0.473 173 S N 3.588 119.126 115.700 -0.269 0.000 2.497 173 S HA 0.279 4.751 4.470 0.003 0.000 0.218 173 S C -0.124 174.437 174.600 -0.065 0.000 1.023 173 S CA 0.137 58.285 58.200 -0.086 0.000 0.913 173 S CB 0.239 63.436 63.200 -0.005 0.000 0.800 173 S HN 0.623 nan 8.310 nan 0.000 0.505 174 F N 0.972 120.659 119.950 -0.438 0.000 2.591 174 F HA 0.685 5.213 4.527 0.003 0.000 0.309 174 F C -0.589 174.927 175.800 -0.473 0.000 1.098 174 F CA -0.656 57.167 58.000 -0.294 0.000 0.937 174 F CB 1.233 40.179 39.000 -0.090 0.000 1.250 174 F HN -0.022 nan 8.300 nan 0.000 0.447 175 G N 2.789 110.754 108.800 -1.393 0.000 2.617 175 G HA2 0.751 4.713 3.960 0.003 0.000 0.306 175 G HA3 0.751 4.713 3.960 0.003 0.000 0.306 175 G C -2.138 172.011 174.900 -1.252 0.000 1.360 175 G CA -0.651 43.817 45.100 -1.053 0.000 0.983 175 G HN 1.049 nan 8.290 nan 0.000 0.496 176 A N 2.333 124.645 122.820 -0.847 0.000 2.356 176 A HA 0.704 5.026 4.320 0.003 0.000 0.310 176 A C -0.515 176.869 177.584 -0.333 0.000 1.075 176 A CA -0.598 51.120 52.037 -0.531 0.000 0.746 176 A CB 1.031 19.945 19.000 -0.144 0.000 1.221 176 A HN 0.565 nan 8.150 nan 0.000 0.443 177 I N 2.844 123.215 120.570 -0.333 0.000 2.371 177 I HA 0.274 4.446 4.170 0.003 0.000 0.290 177 I C 1.331 177.416 176.117 -0.054 0.000 1.028 177 I CA 0.111 61.317 61.300 -0.157 0.000 1.345 177 I CB 0.503 38.458 38.000 -0.076 0.000 1.407 177 I HN 0.794 nan 8.210 nan 0.000 0.501 178 G N 4.170 112.947 108.800 -0.039 0.000 2.732 178 G HA2 0.239 4.201 3.960 0.003 0.000 0.244 178 G HA3 0.239 4.201 3.960 0.003 0.000 0.244 178 G C 0.965 175.864 174.900 -0.001 0.000 1.226 178 G CA 0.229 45.328 45.100 -0.002 0.000 0.860 178 G HN 0.794 nan 8.290 nan 0.000 0.583 179 A N 0.215 123.043 122.820 0.013 0.000 1.969 179 A HA -0.041 4.280 4.320 0.003 0.000 0.218 179 A C 2.272 179.853 177.584 -0.006 0.000 1.169 179 A CA 1.394 53.441 52.037 0.017 0.000 0.635 179 A CB -0.202 18.816 19.000 0.031 0.000 0.810 179 A HN 0.698 nan 8.150 nan 0.000 0.445 180 R N -0.097 120.389 120.500 -0.023 0.000 2.313 180 R HA 0.035 4.377 4.340 0.003 0.000 0.199 180 R C 0.876 177.116 176.300 -0.100 0.000 0.958 180 R CA 1.264 57.337 56.100 -0.045 0.000 1.047 180 R CB -0.485 29.795 30.300 -0.033 0.000 0.955 180 R HN 0.544 nan 8.270 nan 0.000 0.481 181 T N -4.572 109.895 114.554 -0.145 0.000 3.004 181 T HA 0.097 4.449 4.350 0.003 0.000 0.266 181 T C 1.560 176.169 174.700 -0.151 0.000 0.986 181 T CA -0.125 61.808 62.100 -0.279 0.000 0.902 181 T CB 0.451 68.908 68.868 -0.686 0.000 1.118 181 T HN -0.090 nan 8.240 nan 0.000 0.522 182 T N 2.783 117.314 114.554 -0.038 0.000 2.778 182 T HA -0.110 4.241 4.350 0.003 0.000 0.269 182 T C 1.639 176.281 174.700 -0.097 0.000 1.050 182 T CA 1.648 63.755 62.100 0.011 0.000 1.137 182 T CB -0.253 68.635 68.868 0.033 0.000 0.860 182 T HN 0.560 nan 8.240 nan 0.000 0.468 183 E N 0.669 120.820 120.200 -0.081 0.000 2.299 183 E HA 0.077 4.428 4.350 0.003 0.000 0.193 183 E C 0.939 177.496 176.600 -0.071 0.000 0.998 183 E CA -0.163 56.186 56.400 -0.085 0.000 0.851 183 E CB 0.149 29.813 29.700 -0.061 0.000 0.795 183 E HN 0.192 nan 8.360 nan 0.000 0.492 184 S N 1.158 116.828 115.700 -0.051 0.000 2.509 184 S HA -0.072 4.399 4.470 0.003 0.000 0.287 184 S C 0.966 175.568 174.600 0.003 0.000 1.248 184 S CA -0.241 57.960 58.200 0.001 0.000 1.089 184 S CB 0.910 64.148 63.200 0.063 0.000 0.900 184 S HN 0.135 nan 8.310 nan 0.000 0.496 185 Q N 4.790 124.566 119.800 -0.040 0.000 2.077 185 Q HA -0.147 4.195 4.340 0.003 0.000 0.206 185 Q C 1.750 177.667 176.000 -0.138 0.000 0.989 185 Q CA 2.191 57.935 55.803 -0.099 0.000 0.853 185 Q CB -0.556 28.131 28.738 -0.086 0.000 0.907 185 Q HN 0.804 nan 8.270 nan 0.000 0.418 186 L N -0.044 121.119 121.223 -0.101 0.000 2.089 186 L HA -0.225 4.117 4.340 0.003 0.000 0.213 186 L C 1.644 178.325 176.870 -0.315 0.000 1.079 186 L CA 2.236 56.949 54.840 -0.211 0.000 0.758 186 L CB -0.657 41.316 42.059 -0.142 0.000 0.891 186 L HN 0.420 nan 8.230 nan 0.000 0.433 187 H N -1.659 117.319 119.070 -0.153 0.000 2.535 187 H HA 0.128 4.686 4.556 0.003 0.000 0.273 187 H C 2.219 177.526 175.328 -0.035 0.000 0.983 187 H CA 0.708 56.699 56.048 -0.095 0.000 1.238 187 H CB 0.091 29.847 29.762 -0.010 0.000 1.412 187 H HN 0.300 nan 8.280 nan 0.000 0.562 188 R N 0.454 120.956 120.500 0.004 0.000 2.062 188 R HA -0.050 4.291 4.340 0.003 0.000 0.226 188 R C 1.783 177.998 176.300 -0.142 0.000 1.125 188 R CA 1.262 57.351 56.100 -0.019 0.000 0.966 188 R CB 0.049 30.253 30.300 -0.159 0.000 0.861 188 R HN 0.461 nan 8.270 nan 0.000 0.433 189 E N 0.902 120.867 120.200 -0.392 0.000 2.077 189 E HA -0.210 4.141 4.350 0.003 0.000 0.193 189 E C 1.975 178.355 176.600 -0.367 0.000 0.989 189 E CA 0.968 57.083 56.400 -0.474 0.000 0.800 189 E CB -0.156 29.183 29.700 -0.601 0.000 0.746 189 E HN 0.120 nan 8.360 nan 0.000 0.452 190 L N 1.023 121.953 121.223 -0.488 0.000 2.083 190 L HA -0.144 4.198 4.340 0.003 0.000 0.209 190 L C 2.228 179.014 176.870 -0.139 0.000 1.083 190 L CA 1.929 56.540 54.840 -0.382 0.000 0.752 190 L CB -0.359 41.474 42.059 -0.377 0.000 0.899 190 L HN 0.049 nan 8.230 nan 0.000 0.433 191 A N -0.906 121.876 122.820 -0.064 0.000 1.968 191 A HA -0.150 4.171 4.320 0.003 0.000 0.217 191 A C 2.359 179.948 177.584 0.009 0.000 1.169 191 A CA 1.384 53.406 52.037 -0.026 0.000 0.638 191 A CB -1.036 18.016 19.000 0.086 0.000 0.812 191 A HN 0.646 nan 8.150 nan 0.000 0.446 192 S N -1.138 114.614 115.700 0.087 0.000 2.595 192 S HA 0.211 4.683 4.470 0.003 0.000 0.235 192 S C 1.211 175.867 174.600 0.094 0.000 0.974 192 S CA 1.009 59.298 58.200 0.148 0.000 0.942 192 S CB -0.295 63.119 63.200 0.356 0.000 0.766 192 S HN 0.770 nan 8.310 nan 0.000 0.536 193 G N 0.150 108.975 108.800 0.041 0.000 3.815 193 G HA2 0.392 4.354 3.960 0.003 0.000 0.265 193 G HA3 0.392 4.354 3.960 0.003 0.000 0.265 193 G C 0.017 174.854 174.900 -0.104 0.000 1.026 193 G CA -0.471 44.639 45.100 0.018 0.000 0.868 193 G HN 0.409 nan 8.290 nan 0.000 0.476 194 L N 1.235 122.324 121.223 -0.222 0.000 2.418 194 L HA 0.257 4.599 4.340 0.003 0.000 0.265 194 L C 0.995 177.521 176.870 -0.574 0.000 1.143 194 L CA -0.366 54.166 54.840 -0.514 0.000 0.809 194 L CB 1.599 43.193 42.059 -0.775 0.000 1.124 194 L HN -0.022 nan 8.230 nan 0.000 0.456 195 S N 2.056 117.340 115.700 -0.693 0.000 2.743 195 S HA 0.236 4.708 4.470 0.003 0.000 0.230 195 S C -0.438 174.045 174.600 -0.196 0.000 0.950 195 S CA -0.163 57.833 58.200 -0.339 0.000 0.976 195 S CB -0.722 62.405 63.200 -0.122 0.000 0.779 195 S HN 0.453 nan 8.310 nan 0.000 0.487 196 F N -1.947 118.034 119.950 0.052 0.000 2.789 196 F HA 0.681 5.210 4.527 0.003 0.000 0.319 196 F C -3.530 172.343 175.800 0.121 0.000 1.168 196 F CA -3.403 54.654 58.000 0.095 0.000 0.934 196 F CB -0.178 38.859 39.000 0.062 0.000 1.375 196 F HN -0.352 nan 8.300 nan 0.000 0.480 197 P HA 0.365 nan 4.420 nan 0.000 0.276 197 P C -1.066 176.438 177.300 0.340 0.000 1.230 197 P CA -0.226 63.164 63.100 0.484 0.000 0.776 197 P CB 1.330 33.372 31.700 0.570 0.000 0.888 198 V N 3.527 123.500 119.914 0.098 0.000 2.448 198 V HA 0.606 4.727 4.120 0.003 0.000 0.295 198 V C 0.668 176.346 176.094 -0.693 0.000 1.025 198 V CA -0.456 61.649 62.300 -0.324 0.000 0.859 198 V CB 1.738 33.328 31.823 -0.388 0.000 0.988 198 V HN 0.698 nan 8.190 nan 0.000 0.431 199 G N 3.647 111.915 108.800 -0.888 0.000 2.322 199 G HA2 0.615 4.577 3.960 0.003 0.000 0.309 199 G HA3 0.615 4.577 3.960 0.003 0.000 0.309 199 G C -1.088 173.407 174.900 -0.676 0.000 1.121 199 G CA -0.238 44.194 45.100 -1.113 0.000 0.886 199 G HN 0.395 nan 8.290 nan 0.000 0.447 200 F N 1.605 121.379 119.950 -0.294 0.000 2.415 200 F HA 0.384 4.912 4.527 0.003 0.000 0.348 200 F C 0.995 176.749 175.800 -0.076 0.000 1.119 200 F CA -0.556 57.362 58.000 -0.136 0.000 1.069 200 F CB 1.885 40.830 39.000 -0.090 0.000 1.124 200 F HN 0.183 nan 8.300 nan 0.000 0.472 201 K N 3.541 124.019 120.400 0.130 0.000 2.185 201 K HA 0.179 4.501 4.320 0.003 0.000 0.271 201 K C 0.213 176.865 176.600 0.088 0.000 1.013 201 K CA -0.764 55.574 56.287 0.086 0.000 0.943 201 K CB 0.673 33.199 32.500 0.043 0.000 0.998 201 K HN 0.682 nan 8.250 nan 0.000 0.468 202 N N 0.332 119.077 118.700 0.075 0.000 2.415 202 N HA -0.010 4.731 4.740 0.003 0.000 0.248 202 N C 0.264 175.799 175.510 0.042 0.000 1.271 202 N CA -0.397 52.687 53.050 0.057 0.000 0.913 202 N CB 0.330 38.853 38.487 0.060 0.000 1.129 202 N HN 0.558 nan 8.380 nan 0.000 0.444 203 G N -0.368 108.448 108.800 0.026 0.000 2.464 203 G HA2 -0.028 3.933 3.960 0.003 0.000 0.231 203 G HA3 -0.028 3.933 3.960 0.003 0.000 0.231 203 G C 1.268 176.185 174.900 0.027 0.000 1.267 203 G CA 0.186 45.296 45.100 0.018 0.000 0.863 203 G HN 0.756 nan 8.290 nan 0.000 0.559 204 T N -1.399 113.169 114.554 0.024 0.000 3.098 204 T HA -0.093 4.258 4.350 0.003 0.000 0.266 204 T C 1.064 175.783 174.700 0.031 0.000 1.145 204 T CA 1.266 63.386 62.100 0.033 0.000 1.092 204 T CB -0.010 68.876 68.868 0.029 0.000 0.908 204 T HN 0.632 nan 8.240 nan 0.000 0.526 205 D N 0.439 120.853 120.400 0.024 0.000 2.587 205 D HA 0.263 4.905 4.640 0.003 0.000 0.233 205 D C 1.495 177.809 176.300 0.024 0.000 1.213 205 D CA 0.100 54.112 54.000 0.021 0.000 0.827 205 D CB -0.407 40.401 40.800 0.013 0.000 1.006 205 D HN 0.434 nan 8.370 nan 0.000 0.490 206 G N 1.321 110.140 108.800 0.032 0.000 2.270 206 G HA2 -0.356 3.606 3.960 0.003 0.000 0.268 206 G HA3 -0.356 3.606 3.960 0.003 0.000 0.268 206 G C 0.662 175.580 174.900 0.030 0.000 0.982 206 G CA 0.996 46.117 45.100 0.035 0.000 0.628 206 G HN 0.678 nan 8.290 nan 0.000 0.544 207 T N -1.341 113.227 114.554 0.022 0.000 2.913 207 T HA 0.563 4.915 4.350 0.003 0.000 0.297 207 T C 1.036 175.749 174.700 0.022 0.000 1.029 207 T CA 0.168 62.279 62.100 0.018 0.000 1.104 207 T CB 2.098 70.971 68.868 0.009 0.000 0.964 207 T HN 0.665 nan 8.240 nan 0.000 0.532 208 L N 1.338 122.575 121.223 0.022 0.000 2.693 208 L HA 0.357 4.699 4.340 0.003 0.000 0.235 208 L C 1.490 178.369 176.870 0.016 0.000 1.127 208 L CA 0.543 55.400 54.840 0.029 0.000 0.914 208 L CB -0.705 41.377 42.059 0.038 0.000 1.193 208 L HN 0.601 nan 8.230 nan 0.000 0.502 209 N N -0.311 118.391 118.700 0.004 0.000 2.106 209 N HA -0.161 4.581 4.740 0.003 0.000 0.188 209 N C 1.935 177.428 175.510 -0.029 0.000 1.029 209 N CA 1.898 54.944 53.050 -0.008 0.000 0.848 209 N CB -0.566 37.916 38.487 -0.009 0.000 1.007 209 N HN 0.335 nan 8.380 nan 0.000 0.423 210 V N -1.411 118.482 119.914 -0.036 0.000 2.469 210 V HA -0.081 4.041 4.120 0.003 0.000 0.251 210 V C 2.083 178.111 176.094 -0.111 0.000 1.064 210 V CA 1.793 64.052 62.300 -0.068 0.000 1.066 210 V CB -1.290 30.500 31.823 -0.056 0.000 0.667 210 V HN 0.281 nan 8.190 nan 0.000 0.461 211 A N -0.019 122.763 122.820 -0.064 0.000 1.968 211 A HA 0.030 4.352 4.320 0.003 0.000 0.217 211 A C 2.326 179.861 177.584 -0.083 0.000 1.169 211 A CA 1.647 53.644 52.037 -0.068 0.000 0.638 211 A CB -0.610 18.421 19.000 0.052 0.000 0.812 211 A HN 0.418 nan 8.150 nan 0.000 0.446 212 V N 0.702 120.595 119.914 -0.036 0.000 2.515 212 V HA -0.184 3.938 4.120 0.003 0.000 0.250 212 V C 1.842 177.900 176.094 -0.059 0.000 1.058 212 V CA 2.119 64.413 62.300 -0.011 0.000 1.064 212 V CB -0.588 31.242 31.823 0.012 0.000 0.675 212 V HN 0.527 nan 8.190 nan 0.000 0.461 213 D N 0.316 120.654 120.400 -0.102 0.000 2.234 213 D HA -0.030 4.612 4.640 0.003 0.000 0.205 213 D C 2.191 178.361 176.300 -0.216 0.000 0.962 213 D CA 1.317 55.244 54.000 -0.121 0.000 0.855 213 D CB -0.017 40.719 40.800 -0.107 0.000 0.951 213 D HN 0.454 nan 8.370 nan 0.000 0.500 214 A N 0.811 123.392 122.820 -0.399 0.000 1.855 214 A HA -0.168 4.154 4.320 0.003 0.000 0.215 214 A C 2.540 179.751 177.584 -0.622 0.000 1.191 214 A CA 1.145 52.701 52.037 -0.803 0.000 0.613 214 A CB -0.993 17.000 19.000 -1.677 0.000 0.829 214 A HN 0.318 nan 8.150 nan 0.000 0.442 215 C N -0.638 118.450 119.300 -0.352 0.000 2.413 215 C HA -0.133 4.329 4.460 0.003 0.000 0.276 215 C C 2.938 177.977 174.990 0.081 0.000 1.248 215 C CA 1.169 60.231 59.018 0.073 0.000 1.742 215 C CB -1.208 26.633 27.740 0.169 0.000 2.017 215 C HN 0.593 nan 8.230 nan 0.000 0.481 216 Q N 0.812 120.625 119.800 0.022 0.000 2.030 216 Q HA -0.152 4.190 4.340 0.003 0.000 0.204 216 Q C 2.577 178.643 176.000 0.110 0.000 0.986 216 Q CA 2.153 57.998 55.803 0.069 0.000 0.843 216 Q CB -0.912 27.835 28.738 0.015 0.000 0.904 216 Q HN 0.736 nan 8.270 nan 0.000 0.420 217 A N 1.232 124.065 122.820 0.022 0.000 1.877 217 A HA -0.077 4.245 4.320 0.003 0.000 0.216 217 A C 2.336 180.094 177.584 0.291 0.000 1.186 217 A CA 2.041 54.128 52.037 0.084 0.000 0.620 217 A CB -0.829 18.158 19.000 -0.022 0.000 0.822 217 A HN 0.382 nan 8.150 nan 0.000 0.443 218 A N -0.417 122.528 122.820 0.207 0.000 2.131 218 A HA 0.172 4.494 4.320 0.003 0.000 0.220 218 A C 2.276 180.010 177.584 0.250 0.000 1.158 218 A CA 1.844 54.044 52.037 0.272 0.000 0.665 218 A CB -0.735 18.467 19.000 0.337 0.000 0.795 218 A HN 1.056 nan 8.150 nan 0.000 0.460 219 A N -1.109 121.858 122.820 0.244 0.000 2.067 219 A HA 0.143 4.464 4.320 0.003 0.000 0.217 219 A C 1.055 178.698 177.584 0.100 0.000 1.156 219 A CA 0.617 52.753 52.037 0.165 0.000 0.683 219 A CB -0.385 18.712 19.000 0.162 0.000 0.808 219 A HN 0.601 nan 8.150 nan 0.000 0.455 220 H N -0.791 118.286 119.070 0.011 0.000 2.505 220 H HA 0.479 5.037 4.556 0.003 0.000 0.358 220 H C 0.454 175.635 175.328 -0.245 0.000 1.304 220 H CA 0.124 56.096 56.048 -0.126 0.000 1.393 220 H CB 0.674 30.319 29.762 -0.195 0.000 1.591 220 H HN 0.164 nan 8.280 nan 0.000 0.595 221 S N 0.758 116.356 115.700 -0.170 0.000 2.525 221 S HA 0.243 4.714 4.470 0.003 0.000 0.278 221 S C -0.898 173.515 174.600 -0.312 0.000 1.234 221 S CA -0.586 57.528 58.200 -0.145 0.000 1.058 221 S CB 0.007 63.177 63.200 -0.049 0.000 0.983 221 S HN 0.526 nan 8.310 nan 0.000 0.495 222 H N 2.306 121.478 119.070 0.169 0.000 2.834 222 H HA 0.377 4.935 4.556 0.003 0.000 0.369 222 H C -1.152 174.304 175.328 0.214 0.000 1.174 222 H CA -0.559 55.624 56.048 0.225 0.000 1.165 222 H CB 1.435 31.339 29.762 0.237 0.000 1.820 222 H HN 0.707 nan 8.280 nan 0.000 0.558 223 H N 1.436 120.674 119.070 0.279 0.000 2.786 223 H HA 0.243 4.800 4.556 0.003 0.000 0.284 223 H C -0.841 174.608 175.328 0.201 0.000 1.104 223 H CA -0.419 55.709 56.048 0.132 0.000 1.339 223 H CB 0.044 29.848 29.762 0.069 0.000 1.427 223 H HN 0.375 nan 8.280 nan 0.000 0.497 224 F N -0.067 119.916 119.950 0.055 0.000 2.631 224 F HA 0.641 5.170 4.527 0.003 0.000 0.328 224 F C -0.847 174.955 175.800 0.003 0.000 1.067 224 F CA -1.542 56.478 58.000 0.032 0.000 0.969 224 F CB 1.367 40.367 39.000 0.001 0.000 1.332 224 F HN 0.056 nan 8.300 nan 0.000 0.490 225 M N 2.085 121.820 119.600 0.225 0.000 2.084 225 M HA 0.543 5.025 4.480 0.003 0.000 0.351 225 M C 0.060 176.469 176.300 0.182 0.000 1.240 225 M CA -0.111 55.241 55.300 0.088 0.000 1.083 225 M CB 0.911 33.563 32.600 0.087 0.000 1.593 225 M HN 0.984 nan 8.290 nan 0.000 0.463 226 G N 1.831 110.644 108.800 0.022 0.000 3.176 226 G HA2 0.773 4.734 3.960 0.003 0.000 0.272 226 G HA3 0.773 4.734 3.960 0.003 0.000 0.272 226 G C -1.301 173.613 174.900 0.023 0.000 1.349 226 G CA -0.611 44.553 45.100 0.106 0.000 0.953 226 G HN 0.628 nan 8.290 nan 0.000 0.559 227 V N -1.163 118.772 119.914 0.034 0.000 2.628 227 V HA 0.839 4.961 4.120 0.003 0.000 0.306 227 V C 0.434 176.516 176.094 -0.021 0.000 1.045 227 V CA 0.153 62.460 62.300 0.011 0.000 0.905 227 V CB 1.098 32.945 31.823 0.040 0.000 0.997 227 V HN 1.236 nan 8.190 nan 0.000 0.436 228 T N 1.385 115.919 114.554 -0.032 0.000 2.770 228 T HA 0.354 4.706 4.350 0.003 0.000 0.281 228 T C 0.907 175.566 174.700 -0.068 0.000 0.981 228 T CA -0.417 61.648 62.100 -0.057 0.000 0.955 228 T CB 0.616 69.456 68.868 -0.047 0.000 1.060 228 T HN 0.707 nan 8.240 nan 0.000 0.531 229 K N -0.226 120.108 120.400 -0.110 0.000 2.442 229 K HA -0.084 4.238 4.320 0.003 0.000 0.198 229 K C 1.172 177.754 176.600 -0.031 0.000 1.044 229 K CA 1.161 57.364 56.287 -0.140 0.000 0.948 229 K CB -0.416 31.973 32.500 -0.185 0.000 0.762 229 K HN 0.734 nan 8.250 nan 0.000 0.472 230 H N -0.690 118.327 119.070 -0.088 0.000 2.524 230 H HA 0.120 4.677 4.556 0.003 0.000 0.299 230 H C 0.598 175.898 175.328 -0.048 0.000 1.074 230 H CA -0.090 55.919 56.048 -0.064 0.000 1.115 230 H CB 0.348 30.081 29.762 -0.048 0.000 1.522 230 H HN 0.319 nan 8.280 nan 0.000 0.543 231 G N 1.206 110.038 108.800 0.053 0.000 2.233 231 G HA2 -0.289 3.673 3.960 0.003 0.000 0.270 231 G HA3 -0.289 3.673 3.960 0.003 0.000 0.270 231 G C 0.021 174.942 174.900 0.034 0.000 1.011 231 G CA 0.592 45.715 45.100 0.039 0.000 0.762 231 G HN 0.252 nan 8.290 nan 0.000 0.511 232 V N 0.155 120.089 119.914 0.032 0.000 2.581 232 V HA 0.800 4.922 4.120 0.003 0.000 0.303 232 V C 0.792 176.890 176.094 0.007 0.000 1.041 232 V CA -0.571 61.740 62.300 0.018 0.000 0.907 232 V CB 1.795 33.630 31.823 0.020 0.000 0.994 232 V HN 1.029 nan 8.190 nan 0.000 0.442 233 A N 3.420 126.243 122.820 0.005 0.000 2.450 233 A HA 0.772 5.094 4.320 0.003 0.000 0.255 233 A C 0.270 177.844 177.584 -0.017 0.000 1.096 233 A CA 0.492 52.530 52.037 0.001 0.000 0.778 233 A CB 0.113 19.118 19.000 0.008 0.000 1.031 233 A HN 1.598 nan 8.150 nan 0.000 0.494 234 A N 2.317 125.114 122.820 -0.037 0.000 2.606 234 A HA 0.629 4.950 4.320 0.003 0.000 0.293 234 A C -0.564 176.957 177.584 -0.105 0.000 1.082 234 A CA -0.649 51.350 52.037 -0.063 0.000 0.685 234 A CB 0.681 19.637 19.000 -0.074 0.000 1.284 234 A HN 0.763 nan 8.150 nan 0.000 0.408 235 I N 2.618 123.128 120.570 -0.102 0.000 2.389 235 I HA 0.139 4.311 4.170 0.003 0.000 0.295 235 I C 0.234 176.188 176.117 -0.271 0.000 1.117 235 I CA 0.355 61.574 61.300 -0.135 0.000 1.317 235 I CB 0.286 38.259 38.000 -0.044 0.000 1.431 235 I HN 0.563 nan 8.210 nan 0.000 0.521 236 T N 4.449 118.713 114.554 -0.483 0.000 2.909 236 T HA 0.305 4.657 4.350 0.003 0.000 0.289 236 T C 0.251 174.530 174.700 -0.702 0.000 1.005 236 T CA -0.305 61.397 62.100 -0.663 0.000 1.084 236 T CB 1.124 69.334 68.868 -1.095 0.000 0.975 236 T HN 0.475 nan 8.240 nan 0.000 0.509 237 T N 2.732 116.964 114.554 -0.536 0.000 2.881 237 T HA 0.538 4.890 4.350 0.003 0.000 0.291 237 T C 0.220 174.777 174.700 -0.239 0.000 0.990 237 T CA -0.891 60.901 62.100 -0.514 0.000 0.976 237 T CB 1.259 69.769 68.868 -0.596 0.000 0.970 237 T HN 0.779 nan 8.240 nan 0.000 0.438 238 T N 0.327 114.831 114.554 -0.083 0.000 2.943 238 T HA 0.501 4.852 4.350 0.003 0.000 0.284 238 T C 1.123 175.821 174.700 -0.003 0.000 1.015 238 T CA -0.924 61.184 62.100 0.013 0.000 1.042 238 T CB 2.185 71.154 68.868 0.168 0.000 1.055 238 T HN 0.467 nan 8.240 nan 0.000 0.500 239 K N 0.445 120.837 120.400 -0.013 0.000 2.211 239 K HA 0.352 4.674 4.320 0.003 0.000 0.201 239 K C 0.779 177.363 176.600 -0.028 0.000 1.052 239 K CA 0.734 57.003 56.287 -0.030 0.000 0.973 239 K CB -0.389 32.085 32.500 -0.044 0.000 0.766 239 K HN 1.130 nan 8.250 nan 0.000 0.466 240 G N 0.998 109.798 108.800 0.001 0.000 2.841 240 G HA2 -0.150 3.812 3.960 0.003 0.000 0.684 240 G HA3 -0.150 3.812 3.960 0.003 0.000 0.684 240 G C -1.741 173.153 174.900 -0.010 0.000 1.273 240 G CA -0.825 44.285 45.100 0.017 0.000 0.811 240 G HN 0.217 nan 8.290 nan 0.000 0.631 241 N N 0.920 119.634 118.700 0.023 0.000 2.424 241 N HA 0.383 5.125 4.740 0.003 0.000 0.271 241 N C 1.042 176.553 175.510 0.003 0.000 0.985 241 N CA -0.391 52.645 53.050 -0.024 0.000 0.921 241 N CB 1.478 39.970 38.487 0.008 0.000 1.149 241 N HN 0.707 nan 8.380 nan 0.000 0.492 242 E N 2.890 123.026 120.200 -0.105 0.000 2.476 242 E HA 0.001 4.353 4.350 0.003 0.000 0.196 242 E C -0.465 176.238 176.600 0.172 0.000 1.029 242 E CA 0.298 56.696 56.400 -0.003 0.000 0.896 242 E CB -0.502 29.172 29.700 -0.043 0.000 1.012 242 E HN 0.658 nan 8.360 nan 0.000 0.475 243 H N 0.016 119.173 119.070 0.144 0.000 2.507 243 H HA 0.348 4.906 4.556 0.003 0.000 0.281 243 H C -0.685 174.819 175.328 0.293 0.000 1.160 243 H CA -0.761 55.407 56.048 0.201 0.000 0.981 243 H CB 0.169 30.039 29.762 0.180 0.000 1.665 243 H HN 0.075 nan 8.280 nan 0.000 0.554 244 C N 2.345 121.870 119.300 0.375 0.000 2.273 244 C HA 0.390 4.851 4.460 0.003 0.000 0.328 244 C C 0.025 175.260 174.990 0.408 0.000 1.275 244 C CA -0.842 58.366 59.018 0.316 0.000 1.704 244 C CB -1.372 26.564 27.740 0.326 0.000 2.326 244 C HN 0.536 nan 8.230 nan 0.000 0.517 245 F N 1.570 121.650 119.950 0.216 0.000 2.639 245 F HA 0.897 5.425 4.527 0.003 0.000 0.339 245 F C -0.578 175.355 175.800 0.222 0.000 1.071 245 F CA -1.548 56.569 58.000 0.196 0.000 0.994 245 F CB 0.130 39.220 39.000 0.150 0.000 1.341 245 F HN 0.186 nan 8.300 nan 0.000 0.498 246 V N 2.262 122.395 119.914 0.365 0.000 2.539 246 V HA 0.429 4.551 4.120 0.003 0.000 0.292 246 V C -0.027 176.228 176.094 0.268 0.000 1.045 246 V CA -0.700 61.742 62.300 0.237 0.000 0.945 246 V CB 1.509 33.449 31.823 0.195 0.000 0.993 246 V HN 0.607 nan 8.190 nan 0.000 0.464 247 I N 5.118 125.791 120.570 0.172 0.000 2.433 247 I HA 0.423 4.594 4.170 0.003 0.000 0.292 247 I C -0.653 175.544 176.117 0.133 0.000 1.001 247 I CA -0.513 60.891 61.300 0.173 0.000 1.119 247 I CB 1.782 39.858 38.000 0.126 0.000 1.289 247 I HN 0.318 nan 8.210 nan 0.000 0.438 248 L N 6.888 128.194 121.223 0.139 0.000 2.257 248 L HA 0.412 4.754 4.340 0.003 0.000 0.290 248 L C 0.274 177.221 176.870 0.129 0.000 1.044 248 L CA -0.478 54.439 54.840 0.128 0.000 0.810 248 L CB 0.757 42.899 42.059 0.139 0.000 1.193 248 L HN 0.681 nan 8.230 nan 0.000 0.425 249 R N 1.415 121.981 120.500 0.110 0.000 2.616 249 R HA 0.496 4.837 4.340 0.003 0.000 0.427 249 R C 0.319 176.698 176.300 0.132 0.000 1.030 249 R CA -0.133 56.033 56.100 0.109 0.000 1.133 249 R CB 0.204 30.526 30.300 0.036 0.000 1.444 249 R HN 0.627 nan 8.270 nan 0.000 0.578 250 G N -0.777 108.103 108.800 0.133 0.000 2.750 250 G HA2 0.234 4.196 3.960 0.003 0.000 0.228 250 G HA3 0.234 4.196 3.960 0.003 0.000 0.228 250 G C 0.099 175.054 174.900 0.092 0.000 1.367 250 G CA -0.197 44.977 45.100 0.123 0.000 0.871 250 G HN 1.064 nan 8.290 nan 0.000 0.560 251 G N -2.278 106.570 108.800 0.080 0.000 2.323 251 G HA2 0.570 4.532 3.960 0.003 0.000 0.291 251 G HA3 0.570 4.532 3.960 0.003 0.000 0.291 251 G C 0.473 175.403 174.900 0.049 0.000 1.278 251 G CA 0.501 45.638 45.100 0.061 0.000 0.860 251 G HN 0.869 nan 8.290 nan 0.000 0.504 252 K N -0.087 120.336 120.400 0.038 0.000 2.032 252 K HA -0.094 4.227 4.320 0.003 0.000 0.209 252 K C 2.111 178.727 176.600 0.026 0.000 1.048 252 K CA 1.517 57.822 56.287 0.030 0.000 0.927 252 K CB -0.075 32.439 32.500 0.023 0.000 0.712 252 K HN 0.378 nan 8.250 nan 0.000 0.441 253 K N 0.960 121.375 120.400 0.024 0.000 2.687 253 K HA -0.075 4.247 4.320 0.003 0.000 0.197 253 K C -0.092 176.519 176.600 0.018 0.000 1.018 253 K CA 0.599 56.896 56.287 0.018 0.000 1.035 253 K CB -0.545 31.965 32.500 0.015 0.000 0.834 253 K HN 0.356 nan 8.250 nan 0.000 0.496 254 G N 0.611 109.428 108.800 0.028 0.000 2.730 254 G HA2 -0.271 3.691 3.960 0.003 0.000 0.686 254 G HA3 -0.271 3.691 3.960 0.003 0.000 0.686 254 G C -0.162 174.766 174.900 0.046 0.000 1.343 254 G CA -0.372 44.748 45.100 0.032 0.000 0.826 254 G HN 0.385 nan 8.290 nan 0.000 0.582 255 T N -1.694 112.902 114.554 0.070 0.000 2.788 255 T HA 0.386 4.738 4.350 0.003 0.000 0.333 255 T C 1.031 175.748 174.700 0.028 0.000 1.090 255 T CA 1.031 63.205 62.100 0.124 0.000 1.094 255 T CB 0.830 69.856 68.868 0.264 0.000 0.999 255 T HN 2.099 nan 8.240 nan 0.000 0.549 256 N N -0.637 118.107 118.700 0.073 0.000 2.390 256 N HA 0.078 4.819 4.740 0.003 0.000 0.259 256 N C 0.153 175.673 175.510 0.017 0.000 1.395 256 N CA -0.659 52.389 53.050 -0.004 0.000 0.852 256 N CB -0.621 37.892 38.487 0.043 0.000 1.371 256 N HN 0.844 nan 8.380 nan 0.000 0.491 257 Y N -0.399 119.928 120.300 0.046 0.000 2.502 257 Y HA 0.313 4.865 4.550 0.003 0.000 0.295 257 Y C -0.555 175.362 175.900 0.029 0.000 1.193 257 Y CA -1.076 57.055 58.100 0.051 0.000 1.295 257 Y CB -0.303 38.186 38.460 0.049 0.000 1.059 257 Y HN 0.046 nan 8.280 nan 0.000 0.514 258 D N 0.101 120.315 120.400 -0.310 0.000 2.228 258 D HA 0.338 4.980 4.640 0.003 0.000 0.247 258 D C 1.099 177.348 176.300 -0.085 0.000 0.995 258 D CA -0.040 53.834 54.000 -0.210 0.000 0.903 258 D CB 2.145 42.743 40.800 -0.336 0.000 1.205 258 D HN 0.177 nan 8.370 nan 0.000 0.459 259 A N 2.360 125.155 122.820 -0.041 0.000 1.944 259 A HA -0.382 3.939 4.320 0.003 0.000 0.222 259 A C 2.036 179.606 177.584 -0.023 0.000 1.237 259 A CA 2.960 54.987 52.037 -0.017 0.000 0.668 259 A CB -0.834 18.158 19.000 -0.013 0.000 0.830 259 A HN 0.687 nan 8.150 nan 0.000 0.471 260 K N -0.163 120.211 120.400 -0.042 0.000 2.063 260 K HA -0.096 4.226 4.320 0.003 0.000 0.208 260 K C 2.156 178.738 176.600 -0.030 0.000 1.048 260 K CA 2.209 58.474 56.287 -0.036 0.000 0.928 260 K CB -0.486 31.985 32.500 -0.049 0.000 0.713 260 K HN 0.405 nan 8.250 nan 0.000 0.442 261 S N -0.342 115.332 115.700 -0.044 0.000 2.371 261 S HA -0.059 4.413 4.470 0.003 0.000 0.224 261 S C 1.882 176.484 174.600 0.003 0.000 1.029 261 S CA 1.075 59.261 58.200 -0.025 0.000 0.978 261 S CB -0.209 62.967 63.200 -0.041 0.000 0.833 261 S HN 0.142 nan 8.310 nan 0.000 0.466 262 V N 2.088 122.006 119.914 0.008 0.000 2.469 262 V HA -0.235 3.887 4.120 0.003 0.000 0.251 262 V C 2.536 178.645 176.094 0.025 0.000 1.064 262 V CA 1.783 64.101 62.300 0.029 0.000 1.066 262 V CB -1.115 30.728 31.823 0.033 0.000 0.667 262 V HN 0.544 nan 8.190 nan 0.000 0.461 263 A N -0.333 122.495 122.820 0.013 0.000 1.898 263 A HA -0.149 4.173 4.320 0.003 0.000 0.214 263 A C 2.148 179.740 177.584 0.014 0.000 1.183 263 A CA 1.316 53.360 52.037 0.013 0.000 0.622 263 A CB -0.364 18.640 19.000 0.005 0.000 0.824 263 A HN 0.599 nan 8.150 nan 0.000 0.444 264 E N 0.294 120.500 120.200 0.010 0.000 2.118 264 E HA -0.148 4.204 4.350 0.003 0.000 0.195 264 E C 2.262 178.874 176.600 0.020 0.000 0.992 264 E CA 1.004 57.411 56.400 0.011 0.000 0.804 264 E CB -0.336 29.368 29.700 0.007 0.000 0.741 264 E HN 0.614 nan 8.360 nan 0.000 0.458 265 A N 2.077 124.914 122.820 0.027 0.000 1.835 265 A HA -0.253 4.069 4.320 0.003 0.000 0.215 265 A C 1.997 179.605 177.584 0.041 0.000 1.199 265 A CA 1.771 53.832 52.037 0.040 0.000 0.615 265 A CB -0.480 18.551 19.000 0.051 0.000 0.838 265 A HN 0.056 nan 8.150 nan 0.000 0.444 266 K N -0.209 120.215 120.400 0.039 0.000 2.144 266 K HA -0.217 4.105 4.320 0.003 0.000 0.209 266 K C 2.155 178.774 176.600 0.033 0.000 1.047 266 K CA 1.388 57.698 56.287 0.038 0.000 0.927 266 K CB -0.441 32.078 32.500 0.031 0.000 0.716 266 K HN 0.487 nan 8.250 nan 0.000 0.454 267 A N 1.250 124.086 122.820 0.027 0.000 1.972 267 A HA -0.226 4.096 4.320 0.003 0.000 0.219 267 A C 1.898 179.497 177.584 0.024 0.000 1.169 267 A CA 1.432 53.482 52.037 0.022 0.000 0.635 267 A CB -0.286 18.724 19.000 0.017 0.000 0.810 267 A HN 0.371 nan 8.150 nan 0.000 0.446 268 Q N -0.775 119.042 119.800 0.028 0.000 2.376 268 Q HA 0.256 4.597 4.340 0.003 0.000 0.206 268 Q C -0.148 175.873 176.000 0.036 0.000 0.921 268 Q CA -0.237 55.583 55.803 0.029 0.000 0.911 268 Q CB 0.009 28.764 28.738 0.028 0.000 1.032 268 Q HN 0.562 nan 8.270 nan 0.000 0.510 269 L N 4.237 125.486 121.223 0.044 0.000 2.513 269 L HA 0.077 4.418 4.340 0.003 0.000 0.272 269 L C -1.698 175.201 176.870 0.048 0.000 1.187 269 L CA -1.238 53.634 54.840 0.054 0.000 0.895 269 L CB -0.180 41.917 42.059 0.064 0.000 1.147 269 L HN 0.050 nan 8.230 nan 0.000 0.483 270 P HA 0.141 nan 4.420 nan 0.000 0.286 270 P C -0.707 176.622 177.300 0.049 0.000 1.293 270 P CA -0.642 62.485 63.100 0.045 0.000 0.770 270 P CB 0.586 32.314 31.700 0.047 0.000 1.206 271 A N -0.851 121.995 122.820 0.044 0.000 2.511 271 A HA 0.428 4.750 4.320 0.003 0.000 0.242 271 A C 1.291 178.907 177.584 0.053 0.000 1.069 271 A CA 0.542 52.605 52.037 0.043 0.000 0.763 271 A CB -1.528 17.494 19.000 0.037 0.000 1.001 271 A HN 0.917 nan 8.150 nan 0.000 0.498 272 G N 1.935 110.766 108.800 0.053 0.000 2.198 272 G HA2 -0.175 3.787 3.960 0.003 0.000 0.257 272 G HA3 -0.175 3.787 3.960 0.003 0.000 0.257 272 G C 0.374 175.323 174.900 0.082 0.000 1.042 272 G CA 0.408 45.545 45.100 0.062 0.000 0.791 272 G HN 1.050 nan 8.290 nan 0.000 0.502 273 S N 0.190 115.940 115.700 0.083 0.000 2.617 273 S HA 0.537 5.009 4.470 0.003 0.000 0.269 273 S C 0.767 175.431 174.600 0.107 0.000 1.292 273 S CA -0.704 57.560 58.200 0.107 0.000 1.010 273 S CB 0.839 64.099 63.200 0.101 0.000 0.944 273 S HN 0.474 nan 8.310 nan 0.000 0.536 274 N N 0.454 119.240 118.700 0.142 0.000 2.448 274 N HA 0.330 5.072 4.740 0.003 0.000 0.274 274 N C 0.348 175.909 175.510 0.085 0.000 1.239 274 N CA -0.350 52.768 53.050 0.113 0.000 0.982 274 N CB 0.180 38.760 38.487 0.156 0.000 1.199 274 N HN 0.678 nan 8.380 nan 0.000 0.576 275 G N 0.292 109.095 108.800 0.005 0.000 2.365 275 G HA2 0.295 4.257 3.960 0.003 0.000 0.249 275 G HA3 0.295 4.257 3.960 0.003 0.000 0.249 275 G C 0.349 175.252 174.900 0.005 0.000 1.288 275 G CA -0.341 44.746 45.100 -0.020 0.000 0.887 275 G HN 0.357 nan 8.290 nan 0.000 0.524 276 L N 1.550 122.813 121.223 0.067 0.000 2.483 276 L HA 0.219 4.561 4.340 0.003 0.000 0.276 276 L C 0.781 177.717 176.870 0.109 0.000 1.213 276 L CA 0.173 55.094 54.840 0.134 0.000 0.843 276 L CB 0.869 42.996 42.059 0.113 0.000 1.107 276 L HN 0.476 nan 8.230 nan 0.000 0.487 277 M N 3.754 123.486 119.600 0.219 0.000 2.383 277 M HA 0.523 5.005 4.480 0.003 0.000 0.325 277 M C -1.236 175.157 176.300 0.155 0.000 1.092 277 M CA -0.434 54.970 55.300 0.173 0.000 0.961 277 M CB 1.704 34.510 32.600 0.343 0.000 1.672 277 M HN 0.426 nan 8.290 nan 0.000 0.438 278 I N 3.667 124.301 120.570 0.108 0.000 2.382 278 I HA 0.221 4.393 4.170 0.003 0.000 0.286 278 I C -0.881 175.295 176.117 0.100 0.000 1.002 278 I CA -0.594 60.796 61.300 0.151 0.000 1.135 278 I CB 1.515 39.653 38.000 0.230 0.000 1.288 278 I HN 0.600 nan 8.210 nan 0.000 0.448 279 D N 6.365 126.832 120.400 0.111 0.000 2.325 279 D HA 0.061 4.703 4.640 0.003 0.000 0.251 279 D C 0.627 177.052 176.300 0.209 0.000 1.196 279 D CA 0.156 54.193 54.000 0.063 0.000 0.866 279 D CB 0.716 41.525 40.800 0.014 0.000 1.101 279 D HN 0.252 nan 8.370 nan 0.000 0.476 280 Y N 2.089 122.396 120.300 0.011 0.000 2.089 280 Y HA -0.106 4.446 4.550 0.003 0.000 0.282 280 Y C 2.023 177.927 175.900 0.006 0.000 1.139 280 Y CA 0.486 58.562 58.100 -0.040 0.000 1.123 280 Y CB -1.297 37.129 38.460 -0.056 0.000 0.980 280 Y HN 0.351 nan 8.280 nan 0.000 0.493 281 S N -1.400 114.460 115.700 0.267 0.000 2.650 281 S HA 0.144 4.616 4.470 0.003 0.000 0.251 281 S C -0.165 174.641 174.600 0.343 0.000 1.325 281 S CA 0.431 58.778 58.200 0.246 0.000 0.967 281 S CB -0.044 63.292 63.200 0.225 0.000 1.000 281 S HN 0.589 nan 8.310 nan 0.000 0.584 282 H N -1.292 117.808 119.070 0.050 0.000 1.452 282 H HA -0.173 4.385 4.556 0.004 0.000 0.090 282 H C 1.334 176.697 175.328 0.059 0.000 0.811 282 H CA 1.080 57.157 56.048 0.048 0.000 1.901 282 H CB -1.763 28.026 29.762 0.045 0.000 2.257 282 H HN 0.733 nan 8.280 nan 0.000 0.961 283 G N -0.089 108.848 108.800 0.228 0.000 2.516 283 G HA2 -0.256 3.706 3.960 0.003 0.000 0.221 283 G HA3 -0.256 3.706 3.960 0.003 0.000 0.221 283 G C 0.799 175.792 174.900 0.155 0.000 1.107 283 G CA 1.246 46.437 45.100 0.152 0.000 0.747 283 G HN 0.540 nan 8.290 nan 0.000 0.567 284 N N 0.174 118.978 118.700 0.172 0.000 2.378 284 N HA 0.244 4.986 4.740 0.003 0.000 0.243 284 N C 0.682 176.222 175.510 0.051 0.000 1.137 284 N CA 0.096 53.252 53.050 0.177 0.000 0.862 284 N CB 0.916 39.516 38.487 0.188 0.000 1.116 284 N HN 0.133 nan 8.380 nan 0.000 0.499 285 S N -0.536 115.204 115.700 0.068 0.000 2.560 285 S HA 0.068 4.540 4.470 0.003 0.000 0.281 285 S C -0.342 174.279 174.600 0.034 0.000 1.075 285 S CA -0.444 57.768 58.200 0.021 0.000 1.295 285 S CB 0.466 63.684 63.200 0.030 0.000 1.156 285 S HN 0.341 nan 8.310 nan 0.000 0.627 286 N N 3.171 121.904 118.700 0.055 0.000 2.608 286 N HA -0.128 4.614 4.740 0.003 0.000 0.273 286 N C -0.662 174.868 175.510 0.034 0.000 1.133 286 N CA 0.494 53.571 53.050 0.046 0.000 0.726 286 N CB -0.814 37.699 38.487 0.044 0.000 0.890 286 N HN 0.130 nan 8.380 nan 0.000 0.548 287 K N -1.771 118.649 120.400 0.034 0.000 3.003 287 K HA -0.246 4.076 4.320 0.003 0.000 0.257 287 K C -0.491 176.147 176.600 0.062 0.000 0.958 287 K CA 1.340 57.650 56.287 0.039 0.000 0.707 287 K CB -0.945 31.573 32.500 0.031 0.000 1.279 287 K HN 0.744 nan 8.250 nan 0.000 0.479 288 D N -0.363 120.074 120.400 0.062 0.000 2.323 288 D HA 0.189 4.830 4.640 0.003 0.000 0.242 288 D C 0.874 177.191 176.300 0.028 0.000 1.347 288 D CA -0.677 53.345 54.000 0.036 0.000 0.988 288 D CB 0.281 41.056 40.800 -0.041 0.000 1.314 288 D HN -0.007 nan 8.370 nan 0.000 0.564 289 F N 2.299 122.229 119.950 -0.033 0.000 2.408 289 F HA 0.079 4.606 4.527 0.001 0.000 0.300 289 F C 1.450 177.233 175.800 -0.029 0.000 1.090 289 F CA 0.518 58.499 58.000 -0.031 0.000 1.427 289 F CB -0.476 38.507 39.000 -0.028 0.000 1.070 289 F HN 0.144 nan 8.300 nan 0.000 0.549 290 R N 0.596 120.694 120.500 -0.670 0.000 2.339 290 R HA 0.003 4.344 4.340 0.003 0.000 0.199 290 R C 0.901 177.054 176.300 -0.246 0.000 1.018 290 R CA 0.542 56.337 56.100 -0.509 0.000 1.036 290 R CB -0.613 29.345 30.300 -0.569 0.000 0.899 290 R HN 0.302 nan 8.270 nan 0.000 0.473 291 N N 0.524 119.117 118.700 -0.178 0.000 2.373 291 N HA -0.040 4.702 4.740 0.003 0.000 0.181 291 N C 1.187 176.580 175.510 -0.193 0.000 1.082 291 N CA 0.489 53.445 53.050 -0.156 0.000 0.885 291 N CB 0.269 38.685 38.487 -0.118 0.000 0.977 291 N HN 0.341 nan 8.380 nan 0.000 0.462 292 Q N 0.452 120.175 119.800 -0.130 0.000 2.050 292 Q HA -0.064 4.278 4.340 0.003 0.000 0.202 292 Q C -0.724 175.139 176.000 -0.228 0.000 0.980 292 Q CA 1.320 57.047 55.803 -0.126 0.000 0.840 292 Q CB -1.010 27.771 28.738 0.073 0.000 0.898 292 Q HN 0.312 nan 8.270 nan 0.000 0.424 293 P HA -0.144 nan 4.420 nan 0.000 0.218 293 P C 0.728 177.905 177.300 -0.204 0.000 1.149 293 P CA 1.211 64.223 63.100 -0.145 0.000 0.817 293 P CB 0.118 31.759 31.700 -0.099 0.000 0.785 294 K N -0.592 119.679 120.400 -0.216 0.000 2.001 294 K HA -0.067 4.254 4.320 0.003 0.000 0.208 294 K C 1.991 178.416 176.600 -0.292 0.000 1.048 294 K CA 1.079 57.248 56.287 -0.196 0.000 0.932 294 K CB -1.563 30.844 32.500 -0.155 0.000 0.715 294 K HN -0.063 nan 8.250 nan 0.000 0.437 295 V N 1.848 121.444 119.914 -0.529 0.000 2.287 295 V HA -0.311 3.811 4.120 0.003 0.000 0.248 295 V C 2.121 177.780 176.094 -0.725 0.000 1.053 295 V CA 2.160 63.957 62.300 -0.837 0.000 1.027 295 V CB -0.758 30.351 31.823 -1.191 0.000 0.646 295 V HN 0.416 nan 8.190 nan 0.000 0.447 296 N N 0.511 118.670 118.700 -0.902 0.000 2.091 296 N HA -0.230 4.512 4.740 0.003 0.000 0.193 296 N C 1.550 176.928 175.510 -0.220 0.000 1.021 296 N CA 2.088 54.772 53.050 -0.610 0.000 0.862 296 N CB -0.331 37.996 38.487 -0.267 0.000 1.018 296 N HN 0.509 nan 8.380 nan 0.000 0.429 297 D N -0.554 119.741 120.400 -0.175 0.000 2.104 297 D HA -0.122 4.520 4.640 0.003 0.000 0.194 297 D C 2.029 178.308 176.300 -0.035 0.000 0.994 297 D CA 1.188 55.141 54.000 -0.078 0.000 0.830 297 D CB -0.356 40.403 40.800 -0.067 0.000 0.959 297 D HN 0.146 nan 8.370 nan 0.000 0.452 298 V N 1.053 120.958 119.914 -0.016 0.000 2.295 298 V HA -0.199 3.922 4.120 0.003 0.000 0.246 298 V C 2.705 178.840 176.094 0.067 0.000 1.049 298 V CA 1.080 63.419 62.300 0.066 0.000 1.024 298 V CB -0.458 31.497 31.823 0.220 0.000 0.648 298 V HN 0.043 nan 8.190 nan 0.000 0.447 299 V N -1.546 118.403 119.914 0.058 0.000 2.515 299 V HA -0.249 3.873 4.120 0.003 0.000 0.250 299 V C 2.431 178.567 176.094 0.071 0.000 1.058 299 V CA 1.931 64.289 62.300 0.096 0.000 1.064 299 V CB -0.611 31.307 31.823 0.158 0.000 0.675 299 V HN 0.647 nan 8.190 nan 0.000 0.461 300 C N -0.376 118.948 119.300 0.040 0.000 2.432 300 C HA -0.098 4.364 4.460 0.003 0.000 0.282 300 C C 2.661 177.665 174.990 0.022 0.000 1.388 300 C CA 1.182 60.220 59.018 0.034 0.000 1.777 300 C CB -0.779 26.970 27.740 0.016 0.000 1.882 300 C HN 0.658 nan 8.230 nan 0.000 0.520 301 E N 0.136 120.348 120.200 0.020 0.000 2.021 301 E HA -0.177 4.175 4.350 0.003 0.000 0.189 301 E C 2.168 178.779 176.600 0.019 0.000 0.980 301 E CA 0.863 57.272 56.400 0.015 0.000 0.803 301 E CB -0.164 29.543 29.700 0.012 0.000 0.766 301 E HN 0.630 nan 8.360 nan 0.000 0.449 302 Q N 0.295 120.112 119.800 0.028 0.000 2.133 302 Q HA -0.224 4.117 4.340 0.003 0.000 0.208 302 Q C 2.322 178.337 176.000 0.025 0.000 0.991 302 Q CA 1.766 57.585 55.803 0.028 0.000 0.867 302 Q CB -0.219 28.544 28.738 0.040 0.000 0.911 302 Q HN 0.436 nan 8.270 nan 0.000 0.417 303 I N 0.331 120.919 120.570 0.030 0.000 2.202 303 I HA -0.216 3.956 4.170 0.003 0.000 0.242 303 I C 2.384 178.510 176.117 0.014 0.000 1.091 303 I CA 0.822 62.136 61.300 0.024 0.000 1.368 303 I CB -0.439 37.579 38.000 0.030 0.000 1.058 303 I HN 0.138 nan 8.210 nan 0.000 0.410 304 A N 0.642 123.470 122.820 0.013 0.000 2.076 304 A HA -0.154 4.168 4.320 0.003 0.000 0.220 304 A C 1.290 178.877 177.584 0.006 0.000 1.160 304 A CA 1.553 53.595 52.037 0.007 0.000 0.653 304 A CB -0.508 18.495 19.000 0.006 0.000 0.801 304 A HN 0.449 nan 8.150 nan 0.000 0.455 305 N N -0.672 118.032 118.700 0.008 0.000 2.458 305 N HA 0.328 5.070 4.740 0.003 0.000 0.274 305 N C 0.691 176.205 175.510 0.006 0.000 1.242 305 N CA 0.681 53.735 53.050 0.006 0.000 0.904 305 N CB 0.381 38.871 38.487 0.006 0.000 1.206 305 N HN 0.512 nan 8.380 nan 0.000 0.510 306 G N 0.943 109.746 108.800 0.006 0.000 2.160 306 G HA2 -0.301 3.660 3.960 0.003 0.000 0.244 306 G HA3 -0.301 3.660 3.960 0.003 0.000 0.244 306 G C -0.072 174.832 174.900 0.008 0.000 1.022 306 G CA 0.051 45.155 45.100 0.006 0.000 0.741 306 G HN 0.412 nan 8.290 nan 0.000 0.508 307 E N 0.553 120.760 120.200 0.011 0.000 2.052 307 E HA 0.427 4.779 4.350 0.003 0.000 0.283 307 E C 1.103 177.710 176.600 0.012 0.000 1.071 307 E CA -0.506 55.903 56.400 0.015 0.000 0.851 307 E CB 0.086 29.800 29.700 0.022 0.000 1.066 307 E HN 0.229 nan 8.360 nan 0.000 0.396 308 N N 3.638 122.343 118.700 0.009 0.000 2.230 308 N HA 0.086 4.828 4.740 0.003 0.000 0.202 308 N C 0.373 175.885 175.510 0.004 0.000 1.119 308 N CA 0.535 53.587 53.050 0.003 0.000 0.851 308 N CB 1.050 39.538 38.487 0.000 0.000 0.990 308 N HN 0.479 nan 8.380 nan 0.000 0.497 309 A N 0.485 123.313 122.820 0.014 0.000 2.081 309 A HA 0.211 4.533 4.320 0.003 0.000 0.214 309 A C 1.012 178.609 177.584 0.022 0.000 1.158 309 A CA 0.124 52.173 52.037 0.021 0.000 0.724 309 A CB 0.010 19.029 19.000 0.031 0.000 0.826 309 A HN 0.130 nan 8.150 nan 0.000 0.463 310 I N 1.895 122.479 120.570 0.022 0.000 2.294 310 I HA 0.065 4.237 4.170 0.003 0.000 0.295 310 I C 1.346 177.459 176.117 -0.007 0.000 1.098 310 I CA 0.105 61.420 61.300 0.026 0.000 1.277 310 I CB 1.136 39.164 38.000 0.047 0.000 1.434 310 I HN 0.338 nan 8.210 nan 0.000 0.498 311 T N 0.860 115.390 114.554 -0.040 0.000 3.015 311 T HA 0.296 4.648 4.350 0.003 0.000 0.250 311 T C 0.729 175.352 174.700 -0.128 0.000 1.057 311 T CA -0.066 61.979 62.100 -0.092 0.000 1.066 311 T CB 0.588 69.373 68.868 -0.139 0.000 0.959 311 T HN 0.575 nan 8.240 nan 0.000 0.488 312 G N 0.907 109.638 108.800 -0.116 0.000 2.704 312 G HA2 0.576 4.537 3.960 0.003 0.000 0.293 312 G HA3 0.576 4.537 3.960 0.003 0.000 0.293 312 G C -1.496 173.339 174.900 -0.108 0.000 1.421 312 G CA -0.423 44.591 45.100 -0.143 0.000 0.870 312 G HN 0.771 nan 8.290 nan 0.000 0.492 313 V N -1.299 118.506 119.914 -0.181 0.000 2.735 313 V HA 0.869 4.991 4.120 0.003 0.000 0.310 313 V C -0.286 175.598 176.094 -0.349 0.000 1.061 313 V CA -1.141 60.975 62.300 -0.306 0.000 0.913 313 V CB 1.789 33.298 31.823 -0.523 0.000 1.005 313 V HN 0.934 nan 8.190 nan 0.000 0.428 314 M N 5.251 124.645 119.600 -0.344 0.000 2.149 314 M HA 0.687 5.169 4.480 0.003 0.000 0.342 314 M C -1.605 174.535 176.300 -0.266 0.000 1.068 314 M CA -0.412 54.749 55.300 -0.231 0.000 0.991 314 M CB 0.984 33.526 32.600 -0.097 0.000 1.596 314 M HN 0.765 nan 8.290 nan 0.000 0.439 315 I N 4.185 124.641 120.570 -0.190 0.000 2.436 315 I HA 0.323 4.495 4.170 0.003 0.000 0.289 315 I C -0.462 175.650 176.117 -0.009 0.000 1.010 315 I CA -0.629 60.616 61.300 -0.091 0.000 1.098 315 I CB 2.023 39.973 38.000 -0.085 0.000 1.266 315 I HN 0.648 nan 8.210 nan 0.000 0.434 316 E N 4.750 124.973 120.200 0.038 0.000 2.046 316 E HA 0.313 4.665 4.350 0.003 0.000 0.279 316 E C -0.676 175.951 176.600 0.044 0.000 0.989 316 E CA -0.140 56.269 56.400 0.015 0.000 0.798 316 E CB 1.605 31.316 29.700 0.017 0.000 1.086 316 E HN 0.549 nan 8.360 nan 0.000 0.399 317 S N 3.500 119.231 115.700 0.051 0.000 2.745 317 S HA 0.602 5.074 4.470 0.003 0.000 0.306 317 S C -0.662 173.990 174.600 0.087 0.000 1.137 317 S CA -0.560 57.721 58.200 0.135 0.000 0.900 317 S CB 1.678 65.038 63.200 0.267 0.000 1.176 317 S HN 0.515 nan 8.310 nan 0.000 0.520 318 N N -0.599 118.251 118.700 0.249 0.000 3.387 318 N HA 0.370 5.111 4.740 0.003 0.000 0.294 318 N C 0.382 176.158 175.510 0.443 0.000 1.519 318 N CA -0.343 52.812 53.050 0.175 0.000 0.875 318 N CB 0.259 38.746 38.487 0.000 0.000 1.657 318 N HN 0.565 nan 8.380 nan 0.000 0.527 319 I N 0.370 121.112 120.570 0.287 0.000 2.406 319 I HA 0.007 4.179 4.170 0.003 0.000 0.249 319 I C 0.042 176.294 176.117 0.225 0.000 1.122 319 I CA 0.828 62.295 61.300 0.278 0.000 1.431 319 I CB -0.054 38.016 38.000 0.117 0.000 1.087 319 I HN 0.233 nan 8.210 nan 0.000 0.424 320 N N 0.999 119.780 118.700 0.134 0.000 2.240 320 N HA 0.209 4.950 4.740 0.003 0.000 0.302 320 N C -0.740 174.809 175.510 0.064 0.000 1.106 320 N CA -0.483 52.633 53.050 0.111 0.000 0.778 320 N CB 1.759 40.297 38.487 0.085 0.000 1.431 320 N HN 0.166 nan 8.380 nan 0.000 0.479 321 E N 0.269 120.517 120.200 0.081 0.000 2.435 321 E HA 0.455 4.807 4.350 0.003 0.000 0.254 321 E C 0.757 177.258 176.600 -0.164 0.000 1.289 321 E CA -0.419 55.999 56.400 0.030 0.000 0.983 321 E CB 0.138 29.999 29.700 0.267 0.000 1.010 321 E HN 0.645 nan 8.360 nan 0.000 0.509 322 G N 0.608 109.051 108.800 -0.595 0.000 2.749 322 G HA2 -0.253 3.708 3.960 0.003 0.000 0.242 322 G HA3 -0.253 3.708 3.960 0.003 0.000 0.242 322 G C -0.437 174.199 174.900 -0.440 0.000 1.364 322 G CA 0.041 44.722 45.100 -0.697 0.000 0.888 322 G HN 1.132 nan 8.290 nan 0.000 0.566 323 N N -0.694 117.823 118.700 -0.306 0.000 3.294 323 N HA 0.747 5.489 4.740 0.003 0.000 0.355 323 N C 0.045 175.469 175.510 -0.143 0.000 1.497 323 N CA 0.323 53.244 53.050 -0.215 0.000 0.707 323 N CB 1.234 39.602 38.487 -0.198 0.000 1.732 323 N HN 1.568 nan 8.380 nan 0.000 0.640 324 Q N -2.509 117.213 119.800 -0.130 0.000 2.780 324 Q HA 0.581 4.923 4.340 0.003 0.000 0.339 324 Q C -1.207 174.730 176.000 -0.105 0.000 0.746 324 Q CA -1.173 54.570 55.803 -0.100 0.000 0.898 324 Q CB 0.194 28.875 28.738 -0.095 0.000 1.293 324 Q HN 0.779 nan 8.270 nan 0.000 0.501 325 G N -0.176 108.568 108.800 -0.092 0.000 3.015 325 G HA2 0.685 4.647 3.960 0.003 0.000 0.281 325 G HA3 0.685 4.647 3.960 0.003 0.000 0.281 325 G C -1.256 173.580 174.900 -0.106 0.000 1.386 325 G CA -1.135 43.911 45.100 -0.089 0.000 0.959 325 G HN 0.474 nan 8.290 nan 0.000 0.522 326 I N 3.110 123.623 120.570 -0.094 0.000 2.276 326 I HA 0.214 4.385 4.170 0.003 0.000 0.290 326 I C -1.447 174.638 176.117 -0.054 0.000 1.109 326 I CA -1.298 59.944 61.300 -0.096 0.000 1.229 326 I CB 0.965 38.903 38.000 -0.102 0.000 1.452 326 I HN 0.271 nan 8.210 nan 0.000 0.497 327 P HA -0.056 nan 4.420 nan 0.000 0.270 327 P C 0.689 177.977 177.300 -0.021 0.000 1.216 327 P CA -0.132 62.951 63.100 -0.029 0.000 0.788 327 P CB 0.991 32.675 31.700 -0.025 0.000 0.883 328 A N 0.336 123.147 122.820 -0.015 0.000 2.121 328 A HA 0.004 4.326 4.320 0.003 0.000 0.218 328 A C 1.732 179.310 177.584 -0.011 0.000 1.154 328 A CA 1.625 53.655 52.037 -0.011 0.000 0.679 328 A CB -1.245 17.750 19.000 -0.008 0.000 0.795 328 A HN 0.726 nan 8.150 nan 0.000 0.458 329 E N 0.367 120.560 120.200 -0.012 0.000 2.422 329 E HA 0.440 4.791 4.350 0.003 0.000 0.267 329 E C 1.103 177.697 176.600 -0.010 0.000 1.466 329 E CA 0.596 56.990 56.400 -0.009 0.000 1.767 329 E CB -1.849 27.847 29.700 -0.008 0.000 1.471 329 E HN 1.713 nan 8.360 nan 0.000 0.446 330 G N 0.942 109.735 108.800 -0.011 0.000 2.625 330 G HA2 -0.410 3.552 3.960 0.003 0.000 0.311 330 G HA3 -0.410 3.552 3.960 0.003 0.000 0.311 330 G C 1.134 176.025 174.900 -0.015 0.000 1.324 330 G CA 0.486 45.580 45.100 -0.010 0.000 0.918 330 G HN 0.658 nan 8.290 nan 0.000 0.556 331 K N -0.182 120.211 120.400 -0.011 0.000 2.057 331 K HA 0.066 4.387 4.320 0.003 0.000 0.207 331 K C 3.023 179.622 176.600 -0.001 0.000 1.049 331 K CA 1.819 58.098 56.287 -0.012 0.000 0.931 331 K CB -0.567 31.933 32.500 0.000 0.000 0.714 331 K HN 0.912 nan 8.250 nan 0.000 0.440 332 A N 0.616 123.437 122.820 0.002 0.000 2.104 332 A HA -0.144 4.178 4.320 0.003 0.000 0.223 332 A C 1.377 178.964 177.584 0.006 0.000 1.164 332 A CA 1.852 53.892 52.037 0.004 0.000 0.659 332 A CB -0.606 18.395 19.000 0.002 0.000 0.808 332 A HN 0.456 nan 8.150 nan 0.000 0.465 333 G N -0.505 108.296 108.800 0.002 0.000 4.662 333 G HA2 0.520 4.482 3.960 0.003 0.000 0.328 333 G HA3 0.520 4.482 3.960 0.003 0.000 0.328 333 G C -0.677 174.224 174.900 0.002 0.000 1.451 333 G CA -0.337 44.765 45.100 0.003 0.000 1.154 333 G HN 0.214 nan 8.290 nan 0.000 0.547 334 L N 0.773 122.006 121.223 0.017 0.000 2.381 334 L HA 0.413 4.755 4.340 0.003 0.000 0.274 334 L C 0.054 176.956 176.870 0.053 0.000 0.988 334 L CA -1.005 53.845 54.840 0.017 0.000 0.824 334 L CB 2.549 44.618 42.059 0.017 0.000 1.263 334 L HN 0.166 nan 8.230 nan 0.000 0.410 335 K N 2.463 122.885 120.400 0.037 0.000 2.504 335 K HA -0.075 4.247 4.320 0.003 0.000 0.278 335 K C -0.594 176.076 176.600 0.116 0.000 1.025 335 K CA 0.403 56.730 56.287 0.066 0.000 1.093 335 K CB 0.211 32.730 32.500 0.032 0.000 0.873 335 K HN 0.298 nan 8.250 nan 0.000 0.483 336 Y N 1.246 121.553 120.300 0.011 0.000 2.397 336 Y HA 0.184 4.736 4.550 0.002 0.000 0.335 336 Y C 1.434 177.351 175.900 0.029 0.000 1.213 336 Y CA 1.281 59.391 58.100 0.016 0.000 1.391 336 Y CB 0.955 39.417 38.460 0.003 0.000 1.293 336 Y HN 0.878 nan 8.280 nan 0.000 0.557 337 G N 2.881 111.291 108.800 -0.648 0.000 2.196 337 G HA2 -0.260 3.702 3.960 0.003 0.000 0.268 337 G HA3 -0.260 3.702 3.960 0.003 0.000 0.268 337 G C -0.586 174.231 174.900 -0.138 0.000 0.975 337 G CA 0.386 45.230 45.100 -0.428 0.000 0.648 337 G HN 0.705 nan 8.290 nan 0.000 0.538 338 V N 1.000 120.861 119.914 -0.087 0.000 2.435 338 V HA 0.666 4.788 4.120 0.003 0.000 0.290 338 V C 1.059 177.084 176.094 -0.114 0.000 1.030 338 V CA -0.007 62.246 62.300 -0.078 0.000 0.881 338 V CB 1.598 33.386 31.823 -0.059 0.000 0.983 338 V HN 0.576 nan 8.190 nan 0.000 0.445 339 S N 4.293 119.904 115.700 -0.149 0.000 2.566 339 S HA 0.214 4.686 4.470 0.003 0.000 0.280 339 S C 0.580 175.013 174.600 -0.278 0.000 1.343 339 S CA -0.054 58.027 58.200 -0.198 0.000 1.036 339 S CB 0.205 63.301 63.200 -0.174 0.000 0.866 339 S HN 0.768 nan 8.310 nan 0.000 0.526 340 I N 1.241 121.578 120.570 -0.388 0.000 3.762 340 I HA 0.386 4.558 4.170 0.003 0.000 0.333 340 I C 0.161 176.154 176.117 -0.207 0.000 1.566 340 I CA -0.476 60.593 61.300 -0.384 0.000 1.129 340 I CB -0.174 37.419 38.000 -0.678 0.000 1.218 340 I HN 0.671 nan 8.210 nan 0.000 0.456 341 T N -3.725 110.750 114.554 -0.132 0.000 2.606 341 T HA 0.285 4.637 4.350 0.003 0.000 0.232 341 T C -0.361 174.285 174.700 -0.090 0.000 0.853 341 T CA -0.586 61.487 62.100 -0.045 0.000 1.301 341 T CB 0.137 69.032 68.868 0.044 0.000 1.633 341 T HN 0.032 nan 8.240 nan 0.000 0.448 342 D N 1.634 121.981 120.400 -0.089 0.000 2.474 342 D HA 0.410 5.052 4.640 0.003 0.000 0.232 342 D C 0.199 176.390 176.300 -0.182 0.000 1.177 342 D CA 0.528 54.444 54.000 -0.140 0.000 0.876 342 D CB 0.437 41.122 40.800 -0.192 0.000 1.208 342 D HN 0.849 nan 8.370 nan 0.000 0.464 343 A N 1.092 123.774 122.820 -0.229 0.000 2.293 343 A HA 0.578 4.900 4.320 0.003 0.000 0.302 343 A C -0.075 177.274 177.584 -0.392 0.000 1.119 343 A CA -0.521 51.269 52.037 -0.412 0.000 0.823 343 A CB 0.610 19.225 19.000 -0.641 0.000 1.097 343 A HN 0.714 nan 8.150 nan 0.000 0.491 344 C N 0.693 119.720 119.300 -0.455 0.000 3.171 344 C HA 0.733 5.195 4.460 0.003 0.000 0.308 344 C C 0.249 175.216 174.990 -0.039 0.000 1.334 344 C CA -0.966 57.955 59.018 -0.161 0.000 1.473 344 C CB 0.092 27.789 27.740 -0.071 0.000 1.866 344 C HN 1.007 nan 8.230 nan 0.000 0.465 345 I N 1.203 121.898 120.570 0.208 0.000 3.060 345 I HA 0.617 4.789 4.170 0.003 0.000 0.285 345 I C 0.592 176.819 176.117 0.183 0.000 1.190 345 I CA 0.453 61.917 61.300 0.273 0.000 1.363 345 I CB 0.024 38.142 38.000 0.197 0.000 1.396 345 I HN 0.886 nan 8.210 nan 0.000 0.607 346 G N 2.160 111.071 108.800 0.185 0.000 2.522 346 G HA2 0.105 4.067 3.960 0.003 0.000 0.304 346 G HA3 0.105 4.067 3.960 0.003 0.000 0.304 346 G C 0.160 175.197 174.900 0.228 0.000 1.210 346 G CA -0.720 44.502 45.100 0.204 0.000 0.960 346 G HN 1.057 nan 8.290 nan 0.000 0.497 347 W N 0.258 121.614 121.300 0.094 0.000 2.304 347 W HA -0.205 4.456 4.660 0.001 0.000 0.328 347 W C 2.261 178.795 176.519 0.026 0.000 1.242 347 W CA 1.982 59.353 57.345 0.044 0.000 1.243 347 W CB 0.026 29.486 29.460 0.001 0.000 1.170 347 W HN 0.694 nan 8.180 nan 0.000 0.460 348 E N -0.494 119.691 120.200 -0.026 0.000 2.132 348 E HA -0.389 3.963 4.350 0.003 0.000 0.218 348 E C 1.839 178.317 176.600 -0.204 0.000 1.058 348 E CA 2.742 59.070 56.400 -0.120 0.000 0.882 348 E CB -1.733 27.979 29.700 0.020 0.000 0.774 348 E HN 0.374 nan 8.360 nan 0.000 0.467 349 T N -0.096 114.393 114.554 -0.108 0.000 2.915 349 T HA -0.102 4.250 4.350 0.003 0.000 0.269 349 T C 1.938 176.547 174.700 -0.151 0.000 1.071 349 T CA 1.996 64.040 62.100 -0.094 0.000 1.132 349 T CB -0.327 68.531 68.868 -0.017 0.000 0.878 349 T HN 0.163 nan 8.240 nan 0.000 0.479 350 T N 1.391 115.805 114.554 -0.233 0.000 2.777 350 T HA -0.053 4.299 4.350 0.003 0.000 0.266 350 T C 1.766 176.218 174.700 -0.414 0.000 1.040 350 T CA 1.582 63.513 62.100 -0.281 0.000 1.141 350 T CB -0.372 68.306 68.868 -0.318 0.000 0.868 350 T HN 0.625 nan 8.240 nan 0.000 0.444 351 E N 0.778 120.581 120.200 -0.661 0.000 2.204 351 E HA -0.181 4.171 4.350 0.003 0.000 0.195 351 E C 1.503 177.948 176.600 -0.260 0.000 0.990 351 E CA 1.012 57.099 56.400 -0.521 0.000 0.821 351 E CB -0.002 29.358 29.700 -0.567 0.000 0.750 351 E HN 0.494 nan 8.360 nan 0.000 0.477 352 D N 0.154 120.429 120.400 -0.209 0.000 2.075 352 D HA -0.151 4.491 4.640 0.003 0.000 0.196 352 D C 2.130 178.376 176.300 -0.091 0.000 0.985 352 D CA 1.450 55.378 54.000 -0.121 0.000 0.834 352 D CB -0.261 40.481 40.800 -0.096 0.000 0.987 352 D HN 0.118 nan 8.370 nan 0.000 0.452 353 V N 1.951 121.818 119.914 -0.079 0.000 2.313 353 V HA -0.257 3.865 4.120 0.003 0.000 0.253 353 V C 2.564 178.649 176.094 -0.016 0.000 1.070 353 V CA 1.419 63.706 62.300 -0.022 0.000 1.057 353 V CB -0.582 31.255 31.823 0.024 0.000 0.653 353 V HN 0.237 nan 8.190 nan 0.000 0.450 354 L N -1.044 120.139 121.223 -0.066 0.000 2.478 354 L HA -0.021 4.321 4.340 0.003 0.000 0.223 354 L C 2.533 179.373 176.870 -0.050 0.000 1.140 354 L CA 0.932 55.736 54.840 -0.059 0.000 0.842 354 L CB -0.416 41.585 42.059 -0.097 0.000 0.953 354 L HN 0.288 nan 8.230 nan 0.000 0.452 355 R N -0.223 120.244 120.500 -0.056 0.000 2.206 355 R HA 0.023 4.365 4.340 0.003 0.000 0.198 355 R C 2.043 178.327 176.300 -0.027 0.000 0.986 355 R CA 0.304 56.379 56.100 -0.042 0.000 1.029 355 R CB 0.177 30.447 30.300 -0.050 0.000 0.966 355 R HN 0.243 nan 8.270 nan 0.000 0.487 356 K N 0.745 121.131 120.400 -0.023 0.000 2.167 356 K HA 0.017 4.338 4.320 0.003 0.000 0.203 356 K C 1.956 178.556 176.600 -0.001 0.000 1.052 356 K CA 0.618 56.896 56.287 -0.014 0.000 0.956 356 K CB 0.093 32.582 32.500 -0.017 0.000 0.735 356 K HN 0.099 nan 8.250 nan 0.000 0.451 357 L N 0.913 122.141 121.223 0.008 0.000 2.044 357 L HA -0.067 4.275 4.340 0.003 0.000 0.205 357 L C 2.304 179.177 176.870 0.005 0.000 1.075 357 L CA 1.361 56.215 54.840 0.023 0.000 0.747 357 L CB -0.636 41.447 42.059 0.039 0.000 0.903 357 L HN 0.142 nan 8.230 nan 0.000 0.435 358 A N -0.153 122.662 122.820 -0.007 0.000 1.978 358 A HA -0.179 4.143 4.320 0.003 0.000 0.220 358 A C 2.385 179.963 177.584 -0.009 0.000 1.170 358 A CA 1.785 53.815 52.037 -0.012 0.000 0.636 358 A CB -0.592 18.398 19.000 -0.017 0.000 0.810 358 A HN 0.571 nan 8.150 nan 0.000 0.448 359 A N -0.285 122.531 122.820 -0.007 0.000 1.855 359 A HA 0.294 4.615 4.320 0.003 0.000 0.213 359 A C 2.507 180.089 177.584 -0.002 0.000 1.195 359 A CA 1.670 53.703 52.037 -0.006 0.000 0.610 359 A CB -1.146 17.849 19.000 -0.008 0.000 0.837 359 A HN 1.137 nan 8.150 nan 0.000 0.444 360 A N -0.458 122.363 122.820 0.002 0.000 1.997 360 A HA -0.093 4.229 4.320 0.003 0.000 0.221 360 A C 2.178 179.765 177.584 0.005 0.000 1.172 360 A CA 2.157 54.198 52.037 0.007 0.000 0.645 360 A CB -0.811 18.199 19.000 0.017 0.000 0.813 360 A HN 0.411 nan 8.150 nan 0.000 0.454 361 V N -0.688 119.227 119.914 0.001 0.000 2.331 361 V HA -0.144 3.978 4.120 0.003 0.000 0.242 361 V C 2.529 178.620 176.094 -0.006 0.000 1.034 361 V CA 1.792 64.090 62.300 -0.004 0.000 1.027 361 V CB -0.743 31.074 31.823 -0.010 0.000 0.667 361 V HN 0.665 nan 8.190 nan 0.000 0.457 362 R N 0.003 120.499 120.500 -0.006 0.000 2.103 362 R HA -0.285 4.056 4.340 0.003 0.000 0.242 362 R C 2.364 178.661 176.300 -0.005 0.000 1.142 362 R CA 2.282 58.378 56.100 -0.006 0.000 0.960 362 R CB -0.228 30.069 30.300 -0.006 0.000 0.858 362 R HN 0.538 nan 8.270 nan 0.000 0.439 363 Q N 1.041 120.839 119.800 -0.003 0.000 1.917 363 Q HA -0.210 4.132 4.340 0.003 0.000 0.205 363 Q C 1.933 177.932 176.000 -0.002 0.000 0.988 363 Q CA 2.287 58.089 55.803 -0.002 0.000 0.851 363 Q CB -0.583 28.155 28.738 -0.001 0.000 0.916 363 Q HN 0.285 nan 8.270 nan 0.000 0.424 364 R N -0.314 120.185 120.500 -0.001 0.000 2.246 364 R HA -0.281 4.061 4.340 0.003 0.000 0.266 364 R C 2.267 178.566 176.300 -0.002 0.000 1.163 364 R CA 2.185 58.285 56.100 -0.000 0.000 0.992 364 R CB -0.231 30.069 30.300 -0.000 0.000 0.895 364 R HN 0.301 nan 8.270 nan 0.000 0.465 365 R N -0.398 120.100 120.500 -0.004 0.000 2.139 365 R HA -0.148 4.194 4.340 0.003 0.000 0.243 365 R C 1.953 178.251 176.300 -0.003 0.000 1.145 365 R CA 1.543 57.641 56.100 -0.004 0.000 0.976 365 R CB -0.120 30.177 30.300 -0.005 0.000 0.866 365 R HN 0.378 nan 8.270 nan 0.000 0.449 366 E N 0.209 120.407 120.200 -0.002 0.000 2.033 366 E HA -0.070 4.282 4.350 0.003 0.000 0.189 366 E C 2.240 178.839 176.600 -0.001 0.000 0.979 366 E CA 0.669 57.068 56.400 -0.002 0.000 0.802 366 E CB -0.556 29.143 29.700 -0.002 0.000 0.763 366 E HN 0.051 nan 8.360 nan 0.000 0.449 367 V N 2.998 122.912 119.914 -0.000 0.000 2.428 367 V HA -0.267 3.855 4.120 0.003 0.000 0.255 367 V C 1.588 177.682 176.094 0.000 0.000 1.080 367 V CA 1.929 64.230 62.300 0.000 0.000 1.083 367 V CB -0.521 31.302 31.823 0.001 0.000 0.665 367 V HN 0.257 nan 8.190 nan 0.000 0.461 368 N N -0.908 117.792 118.700 -0.000 0.000 2.325 368 N HA 0.004 4.745 4.740 0.003 0.000 0.182 368 N C 1.709 177.219 175.510 -0.001 0.000 1.088 368 N CA 0.285 53.334 53.050 -0.000 0.000 0.879 368 N CB 0.234 38.720 38.487 -0.001 0.000 0.983 368 N HN 0.540 nan 8.380 nan 0.000 0.471 369 K N 1.327 121.726 120.400 -0.001 0.000 1.984 369 K HA -0.081 4.241 4.320 0.003 0.000 0.209 369 K C 0.708 177.308 176.600 -0.001 0.000 1.046 369 K CA 1.634 57.920 56.287 -0.001 0.000 0.934 369 K CB 0.186 32.685 32.500 -0.002 0.000 0.717 369 K HN 0.121 nan 8.250 nan 0.000 0.438 370 K N 0.000 120.400 120.400 -0.000 0.000 2.780 370 K HA 0.000 4.322 4.320 0.003 0.000 0.191 370 K CA 0.000 nan 56.287 nan 0.000 0.838 370 K CB 0.000 nan 32.500 nan 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543