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 2w9f_1_A DATA FIRST_RESID 25 DATA SEQUENCE DRVLRAMLKA EETCAPSVSY FKCVQKEVLP SMRKIVATWM LEVCEEQKCE DATA SEQUENCE EEVFPLAMNY LDRFLSLEPV KKSRLQLLGA TCMFVASKMK ETIPLTAEKL DATA SEQUENCE CIYTDNSIRP EELLQMELLL VNKLKWNLAA MTPHDFIEHF LSKMPEAEEN DATA SEQUENCE KQIIRKHAQT FVALCATDVK FISNPPSMVA AGSVVAAVQG LNLRSPNNFL DATA SEQUENCE SYYRLTRFLS RVIKCDPDCL RACQEQIEAL LESSLRQ 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.339 176.300 0.065 0.000 2.045 25 D CA 0.000 54.060 54.000 0.101 0.000 0.868 25 D CB 0.000 40.841 40.800 0.068 0.000 0.688 26 R N -0.112 120.422 120.500 0.058 0.000 2.756 26 R HA 0.223 4.561 4.340 -0.003 0.000 0.170 26 R C 1.547 177.845 176.300 -0.004 0.000 0.800 26 R CA 0.093 56.208 56.100 0.024 0.000 1.052 26 R CB 0.551 30.865 30.300 0.024 0.000 1.437 26 R HN -0.100 nan 8.270 nan 0.000 0.607 27 V N 2.379 122.282 119.914 -0.019 0.000 3.380 27 V HA -0.059 4.059 4.120 -0.003 0.000 0.268 27 V C 1.676 177.691 176.094 -0.131 0.000 1.168 27 V CA 0.875 63.137 62.300 -0.062 0.000 1.156 27 V CB -0.040 31.747 31.823 -0.061 0.000 0.785 27 V HN 0.182 nan 8.190 nan 0.000 0.487 28 L N 0.541 121.667 121.223 -0.161 0.000 2.141 28 L HA -0.048 4.290 4.340 -0.003 0.000 0.209 28 L C 2.448 179.276 176.870 -0.072 0.000 1.094 28 L CA 1.777 56.480 54.840 -0.227 0.000 0.763 28 L CB -0.781 41.142 42.059 -0.227 0.000 0.908 28 L HN 0.245 nan 8.230 nan 0.000 0.437 29 R N -0.430 120.052 120.500 -0.031 0.000 2.117 29 R HA -0.193 4.145 4.340 -0.003 0.000 0.243 29 R C 2.205 178.501 176.300 -0.007 0.000 1.143 29 R CA 1.520 57.618 56.100 -0.004 0.000 0.968 29 R CB -0.649 29.650 30.300 -0.001 0.000 0.863 29 R HN 0.540 nan 8.270 nan 0.000 0.444 30 A N 0.473 123.274 122.820 -0.031 0.000 1.929 30 A HA -0.092 4.226 4.320 -0.003 0.000 0.216 30 A C 2.105 179.672 177.584 -0.029 0.000 1.176 30 A CA 1.007 53.026 52.037 -0.029 0.000 0.628 30 A CB -0.278 18.697 19.000 -0.042 0.000 0.816 30 A HN 0.170 nan 8.150 nan 0.000 0.444 31 M N -0.393 119.166 119.600 -0.069 0.000 2.159 31 M HA -0.062 4.416 4.480 -0.003 0.000 0.263 31 M C 1.888 178.274 176.300 0.144 0.000 1.063 31 M CA 1.206 56.469 55.300 -0.061 0.000 1.110 31 M CB -0.381 32.014 32.600 -0.342 0.000 1.374 31 M HN 0.347 nan 8.290 nan 0.000 0.411 32 L N -0.631 120.671 121.223 0.132 0.000 2.156 32 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 32 L C 2.358 179.269 176.870 0.067 0.000 1.095 32 L CA 1.061 55.978 54.840 0.128 0.000 0.770 32 L CB -0.557 41.555 42.059 0.087 0.000 0.914 32 L HN 0.279 nan 8.230 nan 0.000 0.439 33 K N 0.371 120.797 120.400 0.043 0.000 1.973 33 K HA -0.103 4.215 4.320 -0.003 0.000 0.210 33 K C 2.285 178.905 176.600 0.033 0.000 1.045 33 K CA 1.252 57.556 56.287 0.028 0.000 0.937 33 K CB -0.330 32.179 32.500 0.015 0.000 0.721 33 K HN 0.196 nan 8.250 nan 0.000 0.438 34 A N 1.874 124.714 122.820 0.032 0.000 1.882 34 A HA -0.366 3.952 4.320 -0.003 0.000 0.220 34 A C 2.074 179.689 177.584 0.051 0.000 1.253 34 A CA 2.439 54.498 52.037 0.037 0.000 0.664 34 A CB -1.053 17.963 19.000 0.027 0.000 0.838 34 A HN 0.566 nan 8.150 nan 0.000 0.460 35 E N -0.362 119.886 120.200 0.079 0.000 2.164 35 E HA -0.311 4.037 4.350 -0.003 0.000 0.206 35 E C 1.864 178.483 176.600 0.031 0.000 1.032 35 E CA 1.972 58.419 56.400 0.077 0.000 0.832 35 E CB -0.213 29.560 29.700 0.122 0.000 0.742 35 E HN 0.800 nan 8.360 nan 0.000 0.460 36 E N -0.818 119.398 120.200 0.026 0.000 2.208 36 E HA -0.114 4.234 4.350 -0.003 0.000 0.193 36 E C 2.151 178.759 176.600 0.014 0.000 0.988 36 E CA 1.361 57.767 56.400 0.011 0.000 0.828 36 E CB 0.014 29.719 29.700 0.009 0.000 0.763 36 E HN 0.469 nan 8.360 nan 0.000 0.478 37 T N -1.734 112.834 114.554 0.023 0.000 2.904 37 T HA -0.085 4.263 4.350 -0.003 0.000 0.267 37 T C 1.653 176.370 174.700 0.029 0.000 1.059 37 T CA 0.636 62.750 62.100 0.024 0.000 1.137 37 T CB -0.278 68.606 68.868 0.027 0.000 0.879 37 T HN 0.121 nan 8.240 nan 0.000 0.467 38 C N 2.991 122.312 119.300 0.036 0.000 2.336 38 C HA 0.819 5.277 4.460 -0.003 0.000 0.332 38 C C 1.139 176.149 174.990 0.033 0.000 1.375 38 C CA -1.482 57.564 59.018 0.047 0.000 1.785 38 C CB -2.106 25.676 27.740 0.071 0.000 2.407 38 C HN 0.722 nan 8.230 nan 0.000 0.562 39 A N 2.792 125.623 122.820 0.018 0.000 2.320 39 A HA 0.658 4.976 4.320 -0.003 0.000 0.287 39 A C -1.789 175.807 177.584 0.021 0.000 1.181 39 A CA -0.664 51.376 52.037 0.004 0.000 0.831 39 A CB 0.238 19.234 19.000 -0.007 0.000 1.102 39 A HN 0.421 nan 8.150 nan 0.000 0.513 40 P HA 0.287 nan 4.420 nan 0.000 0.277 40 P C -0.118 177.232 177.300 0.083 0.000 1.271 40 P CA -0.409 62.739 63.100 0.080 0.000 0.795 40 P CB 0.985 32.765 31.700 0.134 0.000 1.101 41 S N -0.700 115.084 115.700 0.139 0.000 2.525 41 S HA 0.133 4.601 4.470 -0.003 0.000 0.278 41 S C 0.872 175.506 174.600 0.057 0.000 1.234 41 S CA -0.734 57.526 58.200 0.100 0.000 1.058 41 S CB 0.461 63.725 63.200 0.106 0.000 0.983 41 S HN 0.296 nan 8.310 nan 0.000 0.495 42 V N 4.692 124.605 119.914 -0.000 0.000 3.573 42 V HA 0.086 4.204 4.120 -0.003 0.000 0.270 42 V C 1.413 177.466 176.094 -0.068 0.000 1.221 42 V CA 1.817 64.089 62.300 -0.047 0.000 1.163 42 V CB -0.226 31.587 31.823 -0.016 0.000 0.847 42 V HN 0.947 nan 8.190 nan 0.000 0.468 43 S N -1.436 114.243 115.700 -0.036 0.000 2.578 43 S HA 0.048 4.516 4.470 -0.003 0.000 0.231 43 S C 1.600 176.216 174.600 0.026 0.000 0.994 43 S CA 0.231 58.431 58.200 0.000 0.000 0.956 43 S CB -0.595 62.620 63.200 0.025 0.000 0.870 43 S HN 0.796 nan 8.310 nan 0.000 0.494 44 Y N 0.118 120.409 120.300 -0.016 0.000 2.256 44 Y HA 0.008 4.556 4.550 -0.003 0.000 0.288 44 Y C 1.603 177.449 175.900 -0.090 0.000 1.155 44 Y CA 0.738 58.779 58.100 -0.098 0.000 1.203 44 Y CB -0.878 37.471 38.460 -0.185 0.000 0.980 44 Y HN 0.226 nan 8.280 nan 0.000 0.530 45 F N 1.369 121.339 119.950 0.033 0.000 2.171 45 F HA -0.123 4.402 4.527 -0.003 0.000 0.300 45 F C 2.649 178.487 175.800 0.064 0.000 1.090 45 F CA 1.916 59.964 58.000 0.081 0.000 1.293 45 F CB -0.160 38.808 39.000 -0.053 0.000 1.013 45 F HN 0.019 nan 8.300 nan 0.000 0.486 46 K N -0.979 119.547 120.400 0.210 0.000 2.211 46 K HA -0.028 4.290 4.320 -0.003 0.000 0.201 46 K C 1.683 178.340 176.600 0.095 0.000 1.052 46 K CA 1.082 57.445 56.287 0.127 0.000 0.973 46 K CB -0.020 32.530 32.500 0.083 0.000 0.766 46 K HN 0.271 nan 8.250 nan 0.000 0.466 47 C N -0.380 118.975 119.300 0.092 0.000 2.700 47 C HA 0.202 4.660 4.460 -0.003 0.000 0.297 47 C C 2.105 177.127 174.990 0.053 0.000 1.293 47 C CA -0.282 58.774 59.018 0.062 0.000 1.756 47 C CB 0.362 28.133 27.740 0.051 0.000 2.210 47 C HN 0.242 nan 8.230 nan 0.000 0.553 48 V N -1.105 118.851 119.914 0.070 0.000 2.911 48 V HA 0.080 4.198 4.120 -0.003 0.000 0.237 48 V C 0.508 176.624 176.094 0.037 0.000 1.156 48 V CA 0.793 63.111 62.300 0.029 0.000 1.180 48 V CB -0.506 31.309 31.823 -0.013 0.000 0.932 48 V HN 0.317 nan 8.190 nan 0.000 0.483 49 Q N 0.738 120.591 119.800 0.088 0.000 2.340 49 Q HA 0.329 4.668 4.340 -0.003 0.000 0.249 49 Q C 0.254 176.325 176.000 0.118 0.000 0.957 49 Q CA 0.421 56.287 55.803 0.105 0.000 0.882 49 Q CB 1.703 30.547 28.738 0.176 0.000 1.235 49 Q HN 0.441 nan 8.270 nan 0.000 0.439 50 K N 1.058 121.516 120.400 0.096 0.000 2.412 50 K HA 0.106 4.424 4.320 -0.003 0.000 0.201 50 K C 1.302 177.955 176.600 0.089 0.000 1.275 50 K CA 0.119 56.456 56.287 0.083 0.000 0.910 50 K CB 0.675 33.207 32.500 0.054 0.000 1.346 50 K HN 0.438 nan 8.250 nan 0.000 0.490 51 E N 1.068 121.320 120.200 0.086 0.000 2.102 51 E HA 0.018 4.366 4.350 -0.003 0.000 0.190 51 E C 0.218 176.888 176.600 0.117 0.000 0.971 51 E CA 0.449 56.899 56.400 0.083 0.000 0.821 51 E CB 0.311 30.049 29.700 0.063 0.000 0.777 51 E HN -0.084 nan 8.360 nan 0.000 0.460 52 V N 3.681 123.691 119.914 0.159 0.000 2.479 52 V HA 0.074 4.193 4.120 -0.003 0.000 0.281 52 V C 0.211 176.523 176.094 0.363 0.000 1.031 52 V CA 0.303 62.741 62.300 0.229 0.000 1.038 52 V CB 0.211 32.167 31.823 0.221 0.000 0.981 52 V HN 0.119 nan 8.190 nan 0.000 0.478 53 L N 6.313 127.696 121.223 0.267 0.000 2.313 53 L HA 0.449 4.788 4.340 -0.003 0.000 0.268 53 L C -1.537 175.372 176.870 0.066 0.000 1.010 53 L CA -1.967 52.945 54.840 0.121 0.000 0.814 53 L CB 1.447 43.510 42.059 0.006 0.000 1.304 53 L HN 0.304 nan 8.230 nan 0.000 0.441 54 P HA -0.207 nan 4.420 nan 0.000 0.216 54 P C 1.654 178.947 177.300 -0.012 0.000 1.157 54 P CA 1.772 64.686 63.100 -0.309 0.000 0.880 54 P CB 0.093 31.494 31.700 -0.497 0.000 0.791 55 S N -1.305 114.374 115.700 -0.035 0.000 2.387 55 S HA -0.239 4.229 4.470 -0.003 0.000 0.230 55 S C 1.896 176.533 174.600 0.061 0.000 1.035 55 S CA 1.699 59.906 58.200 0.013 0.000 1.014 55 S CB -1.460 61.739 63.200 -0.001 0.000 0.836 55 S HN 0.112 nan 8.310 nan 0.000 0.466 56 M N 0.992 120.646 119.600 0.091 0.000 2.160 56 M HA 0.094 4.572 4.480 -0.003 0.000 0.264 56 M C 2.670 179.063 176.300 0.155 0.000 1.073 56 M CA 1.281 56.648 55.300 0.112 0.000 1.142 56 M CB -0.408 32.264 32.600 0.121 0.000 1.358 56 M HN 0.254 nan 8.290 nan 0.000 0.422 57 R N 1.312 121.949 120.500 0.229 0.000 2.139 57 R HA -0.220 4.118 4.340 -0.003 0.000 0.243 57 R C 2.052 178.479 176.300 0.212 0.000 1.145 57 R CA 1.818 58.078 56.100 0.267 0.000 0.976 57 R CB -0.189 30.366 30.300 0.424 0.000 0.866 57 R HN 0.328 nan 8.270 nan 0.000 0.449 58 K N 0.246 120.746 120.400 0.167 0.000 2.116 58 K HA -0.048 4.270 4.320 -0.003 0.000 0.203 58 K C 2.118 178.799 176.600 0.135 0.000 1.052 58 K CA 0.995 57.366 56.287 0.139 0.000 0.952 58 K CB -0.028 32.530 32.500 0.097 0.000 0.729 58 K HN 0.168 nan 8.250 nan 0.000 0.446 59 I N 0.909 121.550 120.570 0.119 0.000 2.179 59 I HA -0.278 3.890 4.170 -0.003 0.000 0.242 59 I C 2.057 178.274 176.117 0.168 0.000 1.088 59 I CA 1.027 62.394 61.300 0.112 0.000 1.357 59 I CB -0.060 37.982 38.000 0.071 0.000 1.051 59 I HN -0.006 nan 8.210 nan 0.000 0.409 60 V N 0.774 120.795 119.914 0.179 0.000 2.427 60 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 60 V C 2.613 178.914 176.094 0.346 0.000 1.051 60 V CA 1.788 64.244 62.300 0.260 0.000 1.048 60 V CB -1.095 30.851 31.823 0.204 0.000 0.666 60 V HN 0.476 nan 8.190 nan 0.000 0.456 61 A N 0.965 123.950 122.820 0.275 0.000 1.898 61 A HA -0.195 4.123 4.320 -0.003 0.000 0.216 61 A C 2.503 180.242 177.584 0.258 0.000 1.181 61 A CA 2.328 54.560 52.037 0.326 0.000 0.620 61 A CB -0.914 18.253 19.000 0.279 0.000 0.819 61 A HN 0.604 nan 8.150 nan 0.000 0.442 62 T N -4.600 110.051 114.554 0.162 0.000 3.023 62 T HA -0.155 4.193 4.350 -0.003 0.000 0.266 62 T C 1.568 176.277 174.700 0.014 0.000 1.093 62 T CA 1.334 63.452 62.100 0.030 0.000 1.129 62 T CB -0.395 68.496 68.868 0.039 0.000 0.899 62 T HN 0.583 nan 8.240 nan 0.000 0.491 63 W N 1.845 123.119 121.300 -0.043 0.000 2.354 63 W HA 0.082 4.740 4.660 -0.003 0.000 0.315 63 W C 2.157 178.611 176.519 -0.108 0.000 1.206 63 W CA 1.144 58.454 57.345 -0.058 0.000 1.290 63 W CB -0.468 28.986 29.460 -0.010 0.000 1.152 63 W HN 0.171 nan 8.180 nan 0.000 0.489 64 M N -0.049 119.453 119.600 -0.163 0.000 2.144 64 M HA -0.240 4.238 4.480 -0.003 0.000 0.260 64 M C 2.099 178.066 176.300 -0.556 0.000 1.067 64 M CA 1.694 56.768 55.300 -0.378 0.000 1.095 64 M CB -0.847 31.839 32.600 0.143 0.000 1.365 64 M HN 0.144 nan 8.290 nan 0.000 0.406 65 L N 0.469 121.275 121.223 -0.695 0.000 2.056 65 L HA -0.138 4.200 4.340 -0.003 0.000 0.207 65 L C 1.971 178.469 176.870 -0.621 0.000 1.078 65 L CA 1.940 56.160 54.840 -1.034 0.000 0.749 65 L CB -0.596 40.840 42.059 -1.039 0.000 0.901 65 L HN 0.271 nan 8.230 nan 0.000 0.433 66 E N -1.309 118.599 120.200 -0.486 0.000 2.204 66 E HA -0.147 4.201 4.350 -0.003 0.000 0.194 66 E C 2.155 178.456 176.600 -0.498 0.000 0.989 66 E CA 1.057 57.226 56.400 -0.385 0.000 0.824 66 E CB -0.051 29.500 29.700 -0.248 0.000 0.756 66 E HN 0.375 nan 8.360 nan 0.000 0.477 67 V N 0.767 120.238 119.914 -0.739 0.000 2.307 67 V HA -0.282 3.836 4.120 -0.003 0.000 0.245 67 V C 2.391 178.130 176.094 -0.593 0.000 1.045 67 V CA 1.476 63.222 62.300 -0.925 0.000 1.024 67 V CB -0.386 30.728 31.823 -1.181 0.000 0.651 67 V HN 0.466 nan 8.190 nan 0.000 0.449 68 C N -0.020 118.996 119.300 -0.473 0.000 2.413 68 C HA -0.146 4.312 4.460 -0.003 0.000 0.277 68 C C 2.650 177.491 174.990 -0.248 0.000 1.265 68 C CA 0.971 59.804 59.018 -0.308 0.000 1.752 68 C CB -1.057 26.524 27.740 -0.265 0.000 1.998 68 C HN 0.629 nan 8.230 nan 0.000 0.489 69 E N 0.603 120.638 120.200 -0.275 0.000 2.072 69 E HA -0.199 4.149 4.350 -0.003 0.000 0.190 69 E C 2.023 178.531 176.600 -0.153 0.000 0.982 69 E CA 0.921 57.204 56.400 -0.195 0.000 0.803 69 E CB -0.255 29.326 29.700 -0.198 0.000 0.755 69 E HN 0.582 nan 8.360 nan 0.000 0.453 70 E N 1.038 121.128 120.200 -0.183 0.000 2.097 70 E HA -0.195 4.153 4.350 -0.003 0.000 0.196 70 E C 1.733 178.298 176.600 -0.059 0.000 1.000 70 E CA 1.213 57.551 56.400 -0.103 0.000 0.804 70 E CB 0.159 29.794 29.700 -0.108 0.000 0.740 70 E HN 0.059 nan 8.360 nan 0.000 0.454 71 Q N -0.050 119.687 119.800 -0.106 0.000 2.320 71 Q HA 0.068 4.406 4.340 -0.003 0.000 0.201 71 Q C -0.294 175.676 176.000 -0.050 0.000 0.910 71 Q CA 0.132 55.906 55.803 -0.048 0.000 0.946 71 Q CB 0.611 29.311 28.738 -0.064 0.000 1.062 71 Q HN 0.129 nan 8.270 nan 0.000 0.503 72 K N -0.257 120.104 120.400 -0.065 0.000 3.278 72 K HA -0.177 4.141 4.320 -0.003 0.000 0.270 72 K C -0.512 176.056 176.600 -0.054 0.000 0.955 72 K CA 0.204 56.459 56.287 -0.054 0.000 0.723 72 K CB -2.249 30.231 32.500 -0.033 0.000 1.382 72 K HN 0.292 nan 8.250 nan 0.000 0.461 73 C N 1.482 120.738 119.300 -0.074 0.000 2.656 73 C HA 0.081 4.540 4.460 -0.003 0.000 0.391 73 C C 1.055 176.010 174.990 -0.058 0.000 1.300 73 C CA -0.824 58.153 59.018 -0.068 0.000 2.302 73 C CB 0.355 28.042 27.740 -0.087 0.000 2.655 73 C HN 0.416 nan 8.230 nan 0.000 0.656 74 E N 1.408 121.574 120.200 -0.056 0.000 2.452 74 E HA -0.031 4.317 4.350 -0.003 0.000 0.261 74 E C 0.810 177.363 176.600 -0.079 0.000 0.987 74 E CA 0.315 56.680 56.400 -0.057 0.000 0.926 74 E CB 0.384 30.048 29.700 -0.060 0.000 0.934 74 E HN 0.559 nan 8.360 nan 0.000 0.452 75 E N 2.018 122.177 120.200 -0.068 0.000 2.219 75 E HA -0.215 4.133 4.350 -0.003 0.000 0.198 75 E C 1.095 177.522 176.600 -0.288 0.000 0.998 75 E CA 1.370 57.726 56.400 -0.074 0.000 0.818 75 E CB 0.086 29.818 29.700 0.054 0.000 0.741 75 E HN 0.473 nan 8.360 nan 0.000 0.477 76 E N -0.640 119.339 120.200 -0.369 0.000 2.481 76 E HA -0.037 4.311 4.350 -0.003 0.000 0.195 76 E C 1.665 178.104 176.600 -0.269 0.000 1.047 76 E CA 0.117 56.212 56.400 -0.508 0.000 0.867 76 E CB 0.255 29.767 29.700 -0.313 0.000 0.858 76 E HN 0.046 nan 8.360 nan 0.000 0.513 77 V N 0.755 120.571 119.914 -0.163 0.000 2.307 77 V HA -0.237 3.881 4.120 -0.003 0.000 0.245 77 V C 1.852 177.905 176.094 -0.068 0.000 1.045 77 V CA 1.640 63.874 62.300 -0.110 0.000 1.024 77 V CB -0.402 31.374 31.823 -0.078 0.000 0.651 77 V HN 0.314 nan 8.190 nan 0.000 0.449 78 F N 2.150 121.991 119.950 -0.181 0.000 2.075 78 F HA -0.044 4.481 4.527 -0.003 0.000 0.297 78 F C -0.256 175.453 175.800 -0.150 0.000 1.113 78 F CA 1.637 59.539 58.000 -0.163 0.000 1.218 78 F CB -1.790 37.120 39.000 -0.151 0.000 0.984 78 F HN 0.249 nan 8.300 nan 0.000 0.472 79 P HA -0.124 nan 4.420 nan 0.000 0.219 79 P C 1.982 179.177 177.300 -0.175 0.000 1.150 79 P CA 1.050 63.941 63.100 -0.348 0.000 0.814 79 P CB -0.107 31.607 31.700 0.023 0.000 0.787 80 L N -0.099 120.992 121.223 -0.220 0.000 2.056 80 L HA -0.061 4.277 4.340 -0.003 0.000 0.207 80 L C 2.209 178.718 176.870 -0.603 0.000 1.078 80 L CA 1.893 56.522 54.840 -0.351 0.000 0.749 80 L CB -1.592 40.249 42.059 -0.364 0.000 0.901 80 L HN -0.125 nan 8.230 nan 0.000 0.433 81 A N -0.714 121.835 122.820 -0.452 0.000 1.865 81 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 81 A C 2.192 179.663 177.584 -0.188 0.000 1.191 81 A CA 2.237 54.075 52.037 -0.331 0.000 0.623 81 A CB -0.573 18.355 19.000 -0.120 0.000 0.826 81 A HN 0.463 nan 8.150 nan 0.000 0.444 82 M N 0.257 119.715 119.600 -0.237 0.000 2.279 82 M HA -0.136 4.342 4.480 -0.003 0.000 0.264 82 M C 1.986 178.352 176.300 0.109 0.000 1.062 82 M CA 1.277 56.508 55.300 -0.114 0.000 1.099 82 M CB -1.708 30.648 32.600 -0.407 0.000 1.394 82 M HN 0.685 nan 8.290 nan 0.000 0.426 83 N N 0.442 119.200 118.700 0.097 0.000 2.043 83 N HA -0.217 4.521 4.740 -0.003 0.000 0.193 83 N C 1.662 177.298 175.510 0.211 0.000 1.037 83 N CA 1.555 54.687 53.050 0.135 0.000 0.851 83 N CB -0.068 38.441 38.487 0.037 0.000 1.027 83 N HN 0.225 nan 8.380 nan 0.000 0.422 84 Y N 1.523 121.853 120.300 0.050 0.000 2.128 84 Y HA -0.138 4.410 4.550 -0.003 0.000 0.284 84 Y C 2.535 178.467 175.900 0.054 0.000 1.154 84 Y CA 0.471 58.592 58.100 0.035 0.000 1.149 84 Y CB -1.188 37.270 38.460 -0.003 0.000 0.976 84 Y HN 0.129 nan 8.280 nan 0.000 0.505 85 L N -0.269 121.078 121.223 0.208 0.000 2.141 85 L HA -0.177 4.161 4.340 -0.003 0.000 0.209 85 L C 1.690 178.613 176.870 0.089 0.000 1.094 85 L CA 1.713 56.635 54.840 0.137 0.000 0.763 85 L CB -0.259 41.868 42.059 0.113 0.000 0.908 85 L HN 0.039 nan 8.230 nan 0.000 0.437 86 D N -0.169 120.306 120.400 0.124 0.000 2.162 86 D HA -0.095 4.543 4.640 -0.003 0.000 0.203 86 D C 2.266 178.567 176.300 0.001 0.000 0.967 86 D CA 0.890 54.956 54.000 0.110 0.000 0.840 86 D CB 0.012 40.978 40.800 0.277 0.000 0.972 86 D HN 0.376 nan 8.370 nan 0.000 0.482 87 R N -0.459 120.088 120.500 0.078 0.000 2.148 87 R HA -0.038 4.300 4.340 -0.003 0.000 0.227 87 R C 2.033 178.335 176.300 0.003 0.000 1.103 87 R CA 0.521 56.653 56.100 0.052 0.000 0.983 87 R CB -0.183 30.180 30.300 0.105 0.000 0.874 87 R HN 0.154 nan 8.270 nan 0.000 0.451 88 F N 0.548 120.426 119.950 -0.119 0.000 2.179 88 F HA -0.039 4.486 4.527 -0.003 0.000 0.292 88 F C 1.585 177.240 175.800 -0.243 0.000 1.089 88 F CA 0.788 58.704 58.000 -0.141 0.000 1.295 88 F CB 0.026 38.969 39.000 -0.096 0.000 1.041 88 F HN -0.149 nan 8.300 nan 0.000 0.487 89 L N 0.148 121.214 121.223 -0.263 0.000 2.349 89 L HA -0.148 4.190 4.340 -0.003 0.000 0.220 89 L C 2.069 178.449 176.870 -0.817 0.000 1.130 89 L CA 1.306 55.749 54.840 -0.661 0.000 0.791 89 L CB -1.464 39.906 42.059 -1.149 0.000 0.918 89 L HN 0.084 nan 8.230 nan 0.000 0.444 90 S N -1.333 114.032 115.700 -0.558 0.000 2.575 90 S HA 0.249 4.717 4.470 -0.003 0.000 0.215 90 S C 1.338 175.824 174.600 -0.192 0.000 0.966 90 S CA 0.170 58.225 58.200 -0.242 0.000 0.911 90 S CB 0.256 63.427 63.200 -0.049 0.000 0.780 90 S HN 0.352 nan 8.310 nan 0.000 0.514 91 L N -0.289 120.746 121.223 -0.314 0.000 3.689 91 L HA 0.394 4.732 4.340 -0.003 0.000 0.344 91 L C -0.463 176.175 176.870 -0.387 0.000 1.221 91 L CA 0.118 54.781 54.840 -0.295 0.000 1.171 91 L CB 0.610 42.494 42.059 -0.291 0.000 1.540 91 L HN -0.001 nan 8.230 nan 0.000 0.631 92 E N 0.909 120.812 120.200 -0.494 0.000 2.304 92 E HA 0.393 4.742 4.350 -0.003 0.000 0.277 92 E C -2.693 173.753 176.600 -0.256 0.000 0.898 92 E CA -1.727 54.399 56.400 -0.457 0.000 0.764 92 E CB 2.996 32.169 29.700 -0.877 0.000 1.216 92 E HN -0.261 nan 8.360 nan 0.000 0.419 93 P HA 0.192 nan 4.420 nan 0.000 0.276 93 P C -0.630 176.669 177.300 -0.001 0.000 1.230 93 P CA -0.273 62.797 63.100 -0.051 0.000 0.776 93 P CB 0.821 32.507 31.700 -0.023 0.000 0.888 94 V N 4.098 124.033 119.914 0.034 0.000 2.769 94 V HA 0.310 4.428 4.120 -0.003 0.000 0.312 94 V C 0.297 176.426 176.094 0.058 0.000 1.061 94 V CA -0.884 61.462 62.300 0.076 0.000 0.931 94 V CB 2.075 33.969 31.823 0.119 0.000 1.010 94 V HN 0.400 nan 8.190 nan 0.000 0.433 95 K N 2.456 122.886 120.400 0.050 0.000 2.322 95 K HA 0.158 4.476 4.320 -0.003 0.000 0.283 95 K C 1.069 177.693 176.600 0.041 0.000 1.042 95 K CA -0.360 55.951 56.287 0.040 0.000 0.958 95 K CB 0.900 33.417 32.500 0.027 0.000 0.984 95 K HN 0.731 nan 8.250 nan 0.000 0.473 96 K N 0.328 120.755 120.400 0.045 0.000 2.366 96 K HA -0.202 4.116 4.320 -0.003 0.000 0.202 96 K C 1.303 177.913 176.600 0.018 0.000 1.045 96 K CA 1.988 58.301 56.287 0.043 0.000 0.934 96 K CB -0.092 32.436 32.500 0.047 0.000 0.746 96 K HN 0.466 nan 8.250 nan 0.000 0.470 97 S N 0.128 115.833 115.700 0.009 0.000 2.486 97 S HA 0.136 4.604 4.470 -0.003 0.000 0.220 97 S C 1.593 176.183 174.600 -0.018 0.000 1.011 97 S CA -0.461 57.733 58.200 -0.010 0.000 0.921 97 S CB 0.150 63.346 63.200 -0.008 0.000 0.785 97 S HN 0.220 nan 8.310 nan 0.000 0.517 98 R N 0.384 120.883 120.500 -0.002 0.000 2.334 98 R HA 0.375 4.714 4.340 -0.003 0.000 0.216 98 R C 1.484 177.781 176.300 -0.005 0.000 0.905 98 R CA -0.072 56.024 56.100 -0.007 0.000 1.064 98 R CB -0.605 29.701 30.300 0.010 0.000 1.046 98 R HN 0.369 nan 8.270 nan 0.000 0.508 99 L N 1.535 122.761 121.223 0.004 0.000 2.027 99 L HA -0.124 4.214 4.340 -0.003 0.000 0.206 99 L C 2.432 179.301 176.870 -0.001 0.000 1.074 99 L CA 1.877 56.729 54.840 0.021 0.000 0.745 99 L CB -0.410 41.678 42.059 0.048 0.000 0.898 99 L HN 0.123 nan 8.230 nan 0.000 0.433 100 Q N -1.021 118.741 119.800 -0.062 0.000 2.226 100 Q HA -0.232 4.106 4.340 -0.003 0.000 0.204 100 Q C 2.135 178.086 176.000 -0.080 0.000 0.975 100 Q CA 1.750 57.464 55.803 -0.148 0.000 0.866 100 Q CB -0.215 28.316 28.738 -0.345 0.000 0.915 100 Q HN 0.519 nan 8.270 nan 0.000 0.440 101 L N 0.286 121.474 121.223 -0.058 0.000 2.217 101 L HA -0.084 4.254 4.340 -0.003 0.000 0.211 101 L C 1.874 178.729 176.870 -0.025 0.000 1.107 101 L CA 1.202 56.021 54.840 -0.036 0.000 0.783 101 L CB -0.449 41.580 42.059 -0.049 0.000 0.919 101 L HN 0.328 nan 8.230 nan 0.000 0.442 102 L N -0.297 120.908 121.223 -0.029 0.000 2.095 102 L HA 0.210 4.548 4.340 -0.003 0.000 0.204 102 L C 2.311 179.194 176.870 0.022 0.000 1.080 102 L CA 1.805 56.603 54.840 -0.069 0.000 0.759 102 L CB -1.368 40.641 42.059 -0.083 0.000 0.914 102 L HN 0.242 nan 8.230 nan 0.000 0.439 103 G N -0.469 108.399 108.800 0.113 0.000 2.514 103 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.217 103 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.217 103 G C 1.632 176.691 174.900 0.264 0.000 1.198 103 G CA 1.209 46.448 45.100 0.231 0.000 0.780 103 G HN 0.641 nan 8.290 nan 0.000 0.565 104 A N 0.102 123.119 122.820 0.328 0.000 1.892 104 A HA -0.116 4.203 4.320 -0.003 0.000 0.218 104 A C 2.540 180.224 177.584 0.166 0.000 1.188 104 A CA 2.792 55.005 52.037 0.293 0.000 0.631 104 A CB -1.180 17.980 19.000 0.267 0.000 0.822 104 A HN 0.346 nan 8.150 nan 0.000 0.447 105 T N -0.958 113.649 114.554 0.089 0.000 2.788 105 T HA -0.177 4.172 4.350 -0.003 0.000 0.268 105 T C 1.848 176.637 174.700 0.147 0.000 1.044 105 T CA 1.507 63.653 62.100 0.076 0.000 1.139 105 T CB -0.672 68.168 68.868 -0.045 0.000 0.867 105 T HN 0.590 nan 8.240 nan 0.000 0.454 106 C N 0.888 120.263 119.300 0.126 0.000 2.435 106 C HA 0.135 4.593 4.460 -0.003 0.000 0.279 106 C C 2.768 177.859 174.990 0.168 0.000 1.321 106 C CA 0.371 59.505 59.018 0.193 0.000 1.752 106 C CB -1.058 26.776 27.740 0.158 0.000 1.959 106 C HN 0.552 nan 8.230 nan 0.000 0.500 107 M N -0.710 118.972 119.600 0.137 0.000 2.156 107 M HA -0.066 4.412 4.480 -0.003 0.000 0.264 107 M C 2.051 178.432 176.300 0.135 0.000 1.067 107 M CA 1.634 56.987 55.300 0.089 0.000 1.131 107 M CB -0.497 32.126 32.600 0.040 0.000 1.368 107 M HN 0.368 nan 8.290 nan 0.000 0.416 108 F N 0.858 120.821 119.950 0.021 0.000 2.063 108 F HA -0.266 4.260 4.527 -0.003 0.000 0.298 108 F C 2.075 177.886 175.800 0.018 0.000 1.109 108 F CA 1.896 59.905 58.000 0.014 0.000 1.212 108 F CB -0.595 38.410 39.000 0.009 0.000 0.973 108 F HN -0.155 nan 8.300 nan 0.000 0.480 109 V N 0.092 120.053 119.914 0.077 0.000 2.379 109 V HA -0.216 3.902 4.120 -0.003 0.000 0.245 109 V C 2.693 178.837 176.094 0.082 0.000 1.044 109 V CA 1.493 63.792 62.300 -0.001 0.000 1.036 109 V CB -1.682 30.164 31.823 0.039 0.000 0.664 109 V HN 0.466 nan 8.190 nan 0.000 0.453 110 A N -0.273 122.625 122.820 0.130 0.000 1.892 110 A HA -0.282 4.036 4.320 -0.003 0.000 0.218 110 A C 2.568 180.119 177.584 -0.055 0.000 1.188 110 A CA 2.467 54.489 52.037 -0.025 0.000 0.631 110 A CB -0.935 17.969 19.000 -0.160 0.000 0.822 110 A HN 0.466 nan 8.150 nan 0.000 0.447 111 S N -0.635 115.025 115.700 -0.067 0.000 2.382 111 S HA -0.172 4.296 4.470 -0.003 0.000 0.228 111 S C 1.993 176.524 174.600 -0.115 0.000 1.027 111 S CA 1.749 59.897 58.200 -0.087 0.000 0.991 111 S CB -0.319 62.836 63.200 -0.075 0.000 0.823 111 S HN 0.614 nan 8.310 nan 0.000 0.469 112 K N 0.156 120.451 120.400 -0.174 0.000 2.147 112 K HA 0.008 4.326 4.320 -0.003 0.000 0.205 112 K C 2.012 178.557 176.600 -0.093 0.000 1.049 112 K CA 1.085 57.265 56.287 -0.178 0.000 0.936 112 K CB -0.149 32.193 32.500 -0.263 0.000 0.722 112 K HN 0.387 nan 8.250 nan 0.000 0.446 113 M N 0.400 119.966 119.600 -0.057 0.000 2.388 113 M HA -0.030 4.448 4.480 -0.003 0.000 0.265 113 M C 1.200 177.482 176.300 -0.029 0.000 1.088 113 M CA 1.369 56.657 55.300 -0.019 0.000 1.134 113 M CB 0.035 32.654 32.600 0.032 0.000 1.384 113 M HN -0.057 nan 8.290 nan 0.000 0.447 114 K N -0.156 120.216 120.400 -0.048 0.000 2.438 114 K HA 0.298 4.616 4.320 -0.003 0.000 0.206 114 K C -0.158 176.412 176.600 -0.050 0.000 1.081 114 K CA 0.195 56.451 56.287 -0.052 0.000 1.053 114 K CB 1.455 33.911 32.500 -0.073 0.000 0.908 114 K HN 0.361 nan 8.250 nan 0.000 0.556 115 E N 0.550 120.720 120.200 -0.051 0.000 2.222 115 E HA 0.206 4.555 4.350 -0.003 0.000 0.267 115 E C 0.060 176.637 176.600 -0.037 0.000 0.884 115 E CA -0.292 56.081 56.400 -0.045 0.000 0.764 115 E CB 1.899 31.569 29.700 -0.049 0.000 1.169 115 E HN -0.169 nan 8.360 nan 0.000 0.413 116 T N 1.762 116.299 114.554 -0.028 0.000 2.708 116 T HA -0.041 4.308 4.350 -0.003 0.000 0.266 116 T C 1.096 175.783 174.700 -0.021 0.000 1.037 116 T CA 1.002 63.089 62.100 -0.021 0.000 1.146 116 T CB -0.034 68.825 68.868 -0.015 0.000 0.865 116 T HN 0.392 nan 8.240 nan 0.000 0.435 117 I N 3.500 124.059 120.570 -0.020 0.000 2.377 117 I HA 0.274 4.442 4.170 -0.003 0.000 0.282 117 I C -2.376 173.728 176.117 -0.021 0.000 1.091 117 I CA -2.378 58.913 61.300 -0.015 0.000 1.207 117 I CB 0.715 38.712 38.000 -0.005 0.000 1.429 117 I HN 0.009 nan 8.210 nan 0.000 0.491 118 P HA 0.092 nan 4.420 nan 0.000 0.270 118 P C -0.075 177.216 177.300 -0.015 0.000 1.223 118 P CA -0.237 62.827 63.100 -0.059 0.000 0.785 118 P CB 0.866 32.489 31.700 -0.128 0.000 0.923 119 L N 0.974 122.202 121.223 0.008 0.000 2.514 119 L HA 0.071 4.410 4.340 -0.003 0.000 0.280 119 L C 1.507 178.496 176.870 0.199 0.000 1.223 119 L CA 0.201 55.099 54.840 0.097 0.000 0.864 119 L CB -0.346 41.789 42.059 0.127 0.000 1.118 119 L HN 0.504 nan 8.230 nan 0.000 0.494 120 T N -0.246 114.430 114.554 0.203 0.000 2.909 120 T HA 0.400 4.748 4.350 -0.003 0.000 0.289 120 T C 1.101 175.956 174.700 0.257 0.000 1.005 120 T CA -0.326 61.927 62.100 0.256 0.000 1.084 120 T CB 1.690 70.641 68.868 0.138 0.000 0.975 120 T HN 0.655 nan 8.240 nan 0.000 0.509 121 A N 1.248 124.175 122.820 0.179 0.000 1.978 121 A HA -0.088 4.230 4.320 -0.003 0.000 0.220 121 A C 2.226 179.773 177.584 -0.062 0.000 1.170 121 A CA 1.874 53.789 52.037 -0.204 0.000 0.636 121 A CB -1.023 17.699 19.000 -0.463 0.000 0.810 121 A HN 1.047 nan 8.150 nan 0.000 0.448 122 E N -0.439 119.764 120.200 0.005 0.000 2.150 122 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 122 E C 1.963 178.581 176.600 0.031 0.000 0.985 122 E CA 1.462 57.868 56.400 0.009 0.000 0.814 122 E CB -0.083 29.625 29.700 0.014 0.000 0.752 122 E HN 0.605 nan 8.360 nan 0.000 0.466 123 K N -0.198 120.244 120.400 0.070 0.000 2.186 123 K HA 0.055 4.373 4.320 -0.003 0.000 0.202 123 K C 2.039 178.760 176.600 0.201 0.000 1.052 123 K CA 0.259 56.602 56.287 0.094 0.000 0.965 123 K CB 0.145 32.715 32.500 0.118 0.000 0.746 123 K HN 0.122 nan 8.250 nan 0.000 0.457 124 L N 0.275 121.619 121.223 0.201 0.000 2.017 124 L HA -0.278 4.060 4.340 -0.003 0.000 0.208 124 L C 2.382 179.417 176.870 0.276 0.000 1.073 124 L CA 1.137 56.131 54.840 0.257 0.000 0.745 124 L CB -0.507 41.654 42.059 0.170 0.000 0.894 124 L HN 0.321 nan 8.230 nan 0.000 0.432 125 C N -0.166 119.216 119.300 0.136 0.000 2.422 125 C HA -0.131 4.327 4.460 -0.003 0.000 0.279 125 C C 2.673 177.716 174.990 0.088 0.000 1.305 125 C CA 0.311 59.384 59.018 0.092 0.000 1.757 125 C CB -0.830 26.921 27.740 0.017 0.000 1.962 125 C HN 0.440 nan 8.230 nan 0.000 0.499 126 I N -0.813 119.787 120.570 0.051 0.000 2.493 126 I HA -0.187 3.981 4.170 -0.003 0.000 0.254 126 I C 1.927 178.019 176.117 -0.042 0.000 1.160 126 I CA 1.528 62.798 61.300 -0.050 0.000 1.445 126 I CB -0.269 37.636 38.000 -0.158 0.000 1.086 126 I HN 0.323 nan 8.210 nan 0.000 0.433 127 Y N 0.113 120.515 120.300 0.170 0.000 2.544 127 Y HA -0.067 4.481 4.550 -0.003 0.000 0.286 127 Y C 2.481 178.615 175.900 0.391 0.000 1.141 127 Y CA 0.950 59.222 58.100 0.287 0.000 1.299 127 Y CB -0.271 38.363 38.460 0.290 0.000 1.030 127 Y HN 0.176 nan 8.280 nan 0.000 0.543 128 T N -3.830 110.931 114.554 0.344 0.000 3.206 128 T HA 0.068 4.417 4.350 -0.003 0.000 0.253 128 T C 0.190 174.903 174.700 0.022 0.000 1.042 128 T CA 0.089 62.233 62.100 0.073 0.000 0.931 128 T CB -0.442 68.413 68.868 -0.021 0.000 1.029 128 T HN 0.144 nan 8.240 nan 0.000 0.564 129 D N 2.598 123.032 120.400 0.057 0.000 2.737 129 D HA -0.186 4.452 4.640 -0.003 0.000 0.233 129 D C 0.180 176.476 176.300 -0.005 0.000 1.155 129 D CA 0.945 54.952 54.000 0.012 0.000 0.667 129 D CB -1.594 39.207 40.800 0.002 0.000 1.060 129 D HN 0.614 nan 8.370 nan 0.000 0.427 130 N N -2.135 116.567 118.700 0.002 0.000 2.741 130 N HA -0.247 4.491 4.740 -0.003 0.000 0.251 130 N C 1.096 176.594 175.510 -0.019 0.000 1.112 130 N CA 1.208 54.252 53.050 -0.009 0.000 0.750 130 N CB -1.509 36.969 38.487 -0.015 0.000 1.119 130 N HN 0.565 nan 8.380 nan 0.000 0.561 131 S N -0.807 114.876 115.700 -0.029 0.000 2.561 131 S HA 0.107 4.575 4.470 -0.003 0.000 0.225 131 S C 0.990 175.564 174.600 -0.043 0.000 0.977 131 S CA 0.256 58.431 58.200 -0.042 0.000 0.926 131 S CB -0.060 63.102 63.200 -0.064 0.000 0.769 131 S HN 0.516 nan 8.310 nan 0.000 0.533 132 I N -2.221 118.328 120.570 -0.036 0.000 3.264 132 I HA 0.746 4.914 4.170 -0.003 0.000 0.309 132 I C -0.656 175.442 176.117 -0.032 0.000 1.099 132 I CA -1.865 59.414 61.300 -0.036 0.000 0.989 132 I CB 1.789 39.764 38.000 -0.041 0.000 1.250 132 I HN -0.210 nan 8.210 nan 0.000 0.478 133 R N 0.887 121.362 120.500 -0.041 0.000 2.621 133 R HA 0.404 4.742 4.340 -0.003 0.000 0.284 133 R C -2.316 173.944 176.300 -0.066 0.000 0.998 133 R CA -1.517 54.556 56.100 -0.044 0.000 0.895 133 R CB 1.694 31.973 30.300 -0.036 0.000 1.195 133 R HN 0.314 nan 8.270 nan 0.000 0.450 134 P HA -0.270 nan 4.420 nan 0.000 0.219 134 P C 0.314 177.549 177.300 -0.108 0.000 1.153 134 P CA 1.540 64.572 63.100 -0.113 0.000 0.865 134 P CB 0.390 32.044 31.700 -0.076 0.000 0.788 135 E N -0.524 119.635 120.200 -0.068 0.000 2.047 135 E HA -0.162 4.186 4.350 -0.003 0.000 0.191 135 E C 1.975 178.540 176.600 -0.058 0.000 0.987 135 E CA 1.109 57.478 56.400 -0.052 0.000 0.799 135 E CB -0.743 28.938 29.700 -0.032 0.000 0.752 135 E HN 0.425 nan 8.360 nan 0.000 0.449 136 E N 0.380 120.544 120.200 -0.060 0.000 2.023 136 E HA -0.221 4.127 4.350 -0.003 0.000 0.196 136 E C 2.065 178.615 176.600 -0.085 0.000 1.003 136 E CA 0.985 57.349 56.400 -0.059 0.000 0.809 136 E CB -0.259 29.409 29.700 -0.053 0.000 0.755 136 E HN 0.066 nan 8.360 nan 0.000 0.449 137 L N 1.225 122.375 121.223 -0.122 0.000 1.997 137 L HA -0.244 4.094 4.340 -0.003 0.000 0.216 137 L C 2.248 179.006 176.870 -0.187 0.000 1.074 137 L CA 1.690 56.416 54.840 -0.189 0.000 0.763 137 L CB -0.453 41.419 42.059 -0.312 0.000 0.890 137 L HN 0.175 nan 8.230 nan 0.000 0.434 138 L N -1.551 119.572 121.223 -0.166 0.000 2.131 138 L HA -0.242 4.096 4.340 -0.003 0.000 0.210 138 L C 2.564 179.411 176.870 -0.039 0.000 1.092 138 L CA 1.234 56.022 54.840 -0.087 0.000 0.759 138 L CB -0.707 41.323 42.059 -0.048 0.000 0.903 138 L HN 0.468 nan 8.230 nan 0.000 0.435 139 Q N -0.707 119.066 119.800 -0.044 0.000 2.016 139 Q HA -0.200 4.138 4.340 -0.003 0.000 0.200 139 Q C 2.424 178.402 176.000 -0.036 0.000 0.978 139 Q CA 1.273 57.061 55.803 -0.025 0.000 0.833 139 Q CB -0.059 28.666 28.738 -0.022 0.000 0.895 139 Q HN 0.380 nan 8.270 nan 0.000 0.427 140 M N 0.683 120.245 119.600 -0.064 0.000 2.082 140 M HA -0.248 4.230 4.480 -0.003 0.000 0.258 140 M C 2.013 178.246 176.300 -0.112 0.000 1.069 140 M CA 1.642 56.880 55.300 -0.102 0.000 1.102 140 M CB -1.017 31.506 32.600 -0.128 0.000 1.336 140 M HN 0.303 nan 8.290 nan 0.000 0.404 141 E N 0.154 120.311 120.200 -0.071 0.000 2.086 141 E HA -0.233 4.115 4.350 -0.003 0.000 0.200 141 E C 2.103 178.641 176.600 -0.104 0.000 1.012 141 E CA 1.403 57.774 56.400 -0.048 0.000 0.812 141 E CB -0.116 29.631 29.700 0.078 0.000 0.743 141 E HN 0.502 nan 8.360 nan 0.000 0.453 142 L N 0.132 121.324 121.223 -0.052 0.000 2.056 142 L HA -0.188 4.150 4.340 -0.003 0.000 0.207 142 L C 2.583 179.446 176.870 -0.013 0.000 1.078 142 L CA 0.449 55.275 54.840 -0.024 0.000 0.749 142 L CB -0.288 41.793 42.059 0.036 0.000 0.901 142 L HN 0.216 nan 8.230 nan 0.000 0.433 143 L N -0.722 120.496 121.223 -0.008 0.000 1.955 143 L HA -0.272 4.067 4.340 -0.003 0.000 0.213 143 L C 2.410 179.310 176.870 0.050 0.000 1.072 143 L CA 1.529 56.398 54.840 0.049 0.000 0.755 143 L CB -0.724 41.367 42.059 0.053 0.000 0.888 143 L HN 0.157 nan 8.230 nan 0.000 0.432 144 L N -0.926 120.220 121.223 -0.128 0.000 2.013 144 L HA -0.194 4.144 4.340 -0.003 0.000 0.212 144 L C 2.352 179.123 176.870 -0.164 0.000 1.073 144 L CA 1.858 56.574 54.840 -0.207 0.000 0.753 144 L CB -0.665 41.170 42.059 -0.372 0.000 0.890 144 L HN 0.085 nan 8.230 nan 0.000 0.432 145 V N 0.206 119.944 119.914 -0.294 0.000 2.427 145 V HA -0.231 3.888 4.120 -0.003 0.000 0.248 145 V C 2.392 178.310 176.094 -0.294 0.000 1.051 145 V CA 1.763 63.757 62.300 -0.510 0.000 1.048 145 V CB -1.019 30.227 31.823 -0.962 0.000 0.666 145 V HN 0.509 nan 8.190 nan 0.000 0.456 146 N N 0.146 118.815 118.700 -0.051 0.000 2.171 146 N HA -0.099 4.639 4.740 -0.003 0.000 0.184 146 N C 1.860 177.442 175.510 0.120 0.000 1.021 146 N CA 0.889 54.031 53.050 0.155 0.000 0.854 146 N CB -0.245 38.344 38.487 0.170 0.000 0.994 146 N HN 0.295 nan 8.380 nan 0.000 0.426 147 K N 1.185 121.649 120.400 0.107 0.000 2.209 147 K HA 0.038 4.356 4.320 -0.003 0.000 0.204 147 K C 1.647 178.281 176.600 0.057 0.000 1.048 147 K CA 0.447 56.789 56.287 0.091 0.000 0.940 147 K CB -0.237 32.361 32.500 0.163 0.000 0.729 147 K HN 0.282 nan 8.250 nan 0.000 0.451 148 L N 0.441 121.684 121.223 0.032 0.000 2.611 148 L HA 0.093 4.431 4.340 -0.003 0.000 0.229 148 L C 0.097 176.990 176.870 0.038 0.000 1.137 148 L CA -0.031 54.805 54.840 -0.008 0.000 0.901 148 L CB -0.181 41.798 42.059 -0.133 0.000 1.098 148 L HN 0.091 nan 8.230 nan 0.000 0.456 149 K N -0.700 119.768 120.400 0.113 0.000 3.077 149 K HA -0.240 4.078 4.320 -0.003 0.000 0.264 149 K C -0.684 176.105 176.600 0.314 0.000 1.008 149 K CA 0.531 56.941 56.287 0.205 0.000 0.740 149 K CB -1.718 30.848 32.500 0.110 0.000 1.273 149 K HN 0.351 nan 8.250 nan 0.000 0.477 150 W N -1.234 120.037 121.300 -0.048 0.000 5.950 150 W HA -0.242 4.417 4.660 -0.001 0.000 0.383 150 W C 0.232 176.722 176.519 -0.048 0.000 1.418 150 W CA 0.592 57.903 57.345 -0.057 0.000 0.994 150 W CB -1.918 27.520 29.460 -0.035 0.000 2.552 150 W HN 0.289 nan 8.180 nan 0.000 1.551 151 N N 1.323 120.078 118.700 0.091 0.000 3.229 151 N HA 0.291 5.030 4.740 -0.003 0.000 0.275 151 N C 0.803 176.328 175.510 0.025 0.000 1.225 151 N CA 0.087 53.177 53.050 0.066 0.000 1.119 151 N CB -0.105 38.417 38.487 0.059 0.000 1.392 151 N HN 0.274 nan 8.380 nan 0.000 0.520 152 L N -0.276 120.964 121.223 0.029 0.000 2.515 152 L HA 0.342 4.680 4.340 -0.003 0.000 0.223 152 L C 1.227 178.224 176.870 0.211 0.000 1.079 152 L CA 0.026 54.897 54.840 0.052 0.000 0.857 152 L CB 0.088 42.105 42.059 -0.071 0.000 1.050 152 L HN 0.231 nan 8.230 nan 0.000 0.476 153 A N 1.487 124.382 122.820 0.124 0.000 3.074 153 A HA 0.561 4.879 4.320 -0.003 0.000 0.251 153 A C 0.807 178.443 177.584 0.086 0.000 1.695 153 A CA -0.097 51.996 52.037 0.093 0.000 1.343 153 A CB -0.863 18.172 19.000 0.058 0.000 1.078 153 A HN 0.238 nan 8.150 nan 0.000 0.644 154 A N 1.640 124.535 122.820 0.126 0.000 2.304 154 A HA 0.642 4.960 4.320 -0.003 0.000 0.271 154 A C 0.541 178.163 177.584 0.063 0.000 1.091 154 A CA -0.415 51.684 52.037 0.105 0.000 0.812 154 A CB 0.080 19.172 19.000 0.153 0.000 1.056 154 A HN 0.502 nan 8.150 nan 0.000 0.489 155 M N 2.432 122.076 119.600 0.073 0.000 2.227 155 M HA 0.203 4.682 4.480 -0.003 0.000 0.349 155 M C 0.835 177.222 176.300 0.145 0.000 1.443 155 M CA 0.259 55.617 55.300 0.097 0.000 1.110 155 M CB -0.124 32.597 32.600 0.202 0.000 1.773 155 M HN 0.893 nan 8.290 nan 0.000 0.463 156 T N 1.120 115.760 114.554 0.143 0.000 2.912 156 T HA 0.533 4.881 4.350 -0.003 0.000 0.280 156 T C -2.112 172.793 174.700 0.343 0.000 0.989 156 T CA -1.751 60.479 62.100 0.216 0.000 0.995 156 T CB 1.249 70.217 68.868 0.166 0.000 1.077 156 T HN 0.349 nan 8.240 nan 0.000 0.531 157 P HA 0.039 nan 4.420 nan 0.000 0.230 157 P C 0.749 178.201 177.300 0.255 0.000 1.158 157 P CA 0.854 64.147 63.100 0.322 0.000 0.769 157 P CB -0.128 31.720 31.700 0.247 0.000 0.807 158 H N -0.990 118.172 119.070 0.153 0.000 2.428 158 H HA -0.054 4.500 4.556 -0.003 0.000 0.296 158 H C 1.650 176.995 175.328 0.028 0.000 1.062 158 H CA 1.207 57.310 56.048 0.093 0.000 1.350 158 H CB -0.754 29.046 29.762 0.064 0.000 1.403 158 H HN 0.117 nan 8.280 nan 0.000 0.533 159 D N -0.102 120.357 120.400 0.099 0.000 2.178 159 D HA -0.131 4.507 4.640 -0.003 0.000 0.201 159 D C 1.462 177.571 176.300 -0.317 0.000 0.980 159 D CA 1.060 54.970 54.000 -0.149 0.000 0.842 159 D CB -0.116 40.499 40.800 -0.308 0.000 0.948 159 D HN 0.339 nan 8.370 nan 0.000 0.472 160 F N 0.672 120.512 119.950 -0.184 0.000 2.220 160 F HA 0.117 4.642 4.527 -0.003 0.000 0.290 160 F C 2.474 177.928 175.800 -0.577 0.000 1.080 160 F CA 0.042 57.739 58.000 -0.504 0.000 1.318 160 F CB -0.419 38.224 39.000 -0.595 0.000 1.063 160 F HN -0.174 nan 8.300 nan 0.000 0.498 161 I N 0.299 120.853 120.570 -0.028 0.000 2.181 161 I HA -0.328 3.840 4.170 -0.003 0.000 0.247 161 I C 2.242 178.413 176.117 0.091 0.000 1.081 161 I CA 1.421 62.786 61.300 0.108 0.000 1.340 161 I CB -0.353 37.700 38.000 0.088 0.000 1.036 161 I HN 0.199 nan 8.210 nan 0.000 0.417 162 E N -0.569 119.652 120.200 0.033 0.000 2.158 162 E HA -0.219 4.129 4.350 -0.003 0.000 0.191 162 E C 1.943 178.570 176.600 0.046 0.000 0.982 162 E CA 1.038 57.467 56.400 0.048 0.000 0.823 162 E CB -0.362 29.359 29.700 0.034 0.000 0.766 162 E HN 0.596 nan 8.360 nan 0.000 0.468 163 H N 0.337 119.330 119.070 -0.129 0.000 2.299 163 H HA -0.107 4.447 4.556 -0.003 0.000 0.302 163 H C 1.705 177.084 175.328 0.084 0.000 1.078 163 H CA 1.589 57.575 56.048 -0.103 0.000 1.323 163 H CB -0.195 29.411 29.762 -0.259 0.000 1.381 163 H HN -0.011 nan 8.280 nan 0.000 0.498 164 F N 0.057 120.079 119.950 0.121 0.000 2.069 164 F HA -0.165 4.360 4.527 -0.003 0.000 0.298 164 F C 2.438 178.281 175.800 0.071 0.000 1.113 164 F CA 0.721 58.773 58.000 0.085 0.000 1.214 164 F CB -1.352 37.741 39.000 0.154 0.000 0.978 164 F HN 0.192 nan 8.300 nan 0.000 0.474 165 L N 0.286 121.673 121.223 0.274 0.000 2.137 165 L HA -0.239 4.100 4.340 -0.003 0.000 0.213 165 L C 2.528 179.469 176.870 0.118 0.000 1.085 165 L CA 2.119 57.066 54.840 0.179 0.000 0.760 165 L CB -1.380 40.766 42.059 0.144 0.000 0.893 165 L HN 0.306 nan 8.230 nan 0.000 0.434 166 S N -2.434 113.308 115.700 0.070 0.000 2.562 166 S HA -0.014 4.454 4.470 -0.003 0.000 0.221 166 S C 1.475 176.092 174.600 0.028 0.000 0.975 166 S CA 0.150 58.369 58.200 0.031 0.000 0.918 166 S CB -0.192 63.006 63.200 -0.003 0.000 0.772 166 S HN 0.436 nan 8.310 nan 0.000 0.531 167 K N 0.461 120.900 120.400 0.065 0.000 2.399 167 K HA 0.383 4.701 4.320 -0.003 0.000 0.204 167 K C -0.331 176.390 176.600 0.202 0.000 1.023 167 K CA 0.007 56.372 56.287 0.130 0.000 1.127 167 K CB 0.298 32.882 32.500 0.138 0.000 0.856 167 K HN 0.434 nan 8.250 nan 0.000 0.514 168 M N 2.311 121.990 119.600 0.132 0.000 2.364 168 M HA 0.250 4.728 4.480 -0.003 0.000 0.334 168 M C -2.344 173.970 176.300 0.022 0.000 1.107 168 M CA -2.085 53.256 55.300 0.069 0.000 0.988 168 M CB 1.624 34.286 32.600 0.104 0.000 1.673 168 M HN -0.232 nan 8.290 nan 0.000 0.441 169 P HA 0.091 nan 4.420 nan 0.000 0.259 169 P C -1.219 176.081 177.300 0.000 0.000 1.635 169 P CA 0.427 63.511 63.100 -0.026 0.000 1.199 169 P CB 0.043 31.703 31.700 -0.067 0.000 1.850 170 E N 1.071 121.285 120.200 0.023 0.000 2.304 170 E HA 0.434 4.782 4.350 -0.003 0.000 0.277 170 E C -0.400 176.218 176.600 0.029 0.000 0.898 170 E CA -0.931 55.491 56.400 0.037 0.000 0.764 170 E CB 2.854 32.609 29.700 0.092 0.000 1.216 170 E HN 0.294 nan 8.360 nan 0.000 0.419 171 A N 2.469 125.292 122.820 0.006 0.000 2.520 171 A HA -0.003 4.315 4.320 -0.003 0.000 0.235 171 A C 1.335 178.940 177.584 0.034 0.000 1.065 171 A CA 0.077 52.117 52.037 0.006 0.000 0.764 171 A CB 0.264 19.252 19.000 -0.020 0.000 1.002 171 A HN 0.589 nan 8.150 nan 0.000 0.502 172 E N 1.354 121.574 120.200 0.034 0.000 2.114 172 E HA -0.236 4.112 4.350 -0.003 0.000 0.199 172 E C 1.742 178.378 176.600 0.061 0.000 1.008 172 E CA 2.084 58.513 56.400 0.048 0.000 0.810 172 E CB -0.189 29.533 29.700 0.037 0.000 0.739 172 E HN 0.821 nan 8.360 nan 0.000 0.456 173 E N 0.806 121.034 120.200 0.047 0.000 2.048 173 E HA -0.196 4.152 4.350 -0.003 0.000 0.202 173 E C 1.821 178.489 176.600 0.112 0.000 1.021 173 E CA 1.454 57.890 56.400 0.059 0.000 0.825 173 E CB -0.447 29.270 29.700 0.029 0.000 0.756 173 E HN 0.216 nan 8.360 nan 0.000 0.454 174 N N 0.512 119.278 118.700 0.110 0.000 2.120 174 N HA -0.127 4.611 4.740 -0.003 0.000 0.188 174 N C 1.465 177.147 175.510 0.286 0.000 1.024 174 N CA 1.067 54.275 53.050 0.263 0.000 0.852 174 N CB -0.179 38.386 38.487 0.132 0.000 1.003 174 N HN 0.156 nan 8.380 nan 0.000 0.424 175 K N 0.286 120.792 120.400 0.176 0.000 2.103 175 K HA -0.166 4.152 4.320 -0.003 0.000 0.207 175 K C 1.926 178.610 176.600 0.139 0.000 1.048 175 K CA 1.106 57.485 56.287 0.153 0.000 0.930 175 K CB -0.029 32.537 32.500 0.110 0.000 0.716 175 K HN 0.076 nan 8.250 nan 0.000 0.444 176 Q N 1.127 120.999 119.800 0.121 0.000 2.245 176 Q HA -0.000 4.338 4.340 -0.003 0.000 0.201 176 Q C 1.595 177.652 176.000 0.095 0.000 0.955 176 Q CA 1.105 56.964 55.803 0.093 0.000 0.870 176 Q CB 0.057 28.836 28.738 0.069 0.000 0.945 176 Q HN 0.322 nan 8.270 nan 0.000 0.461 177 I N -0.516 120.142 120.570 0.147 0.000 2.233 177 I HA -0.194 3.975 4.170 -0.003 0.000 0.243 177 I C 1.942 178.177 176.117 0.196 0.000 1.093 177 I CA 0.872 62.268 61.300 0.159 0.000 1.380 177 I CB -0.331 37.832 38.000 0.272 0.000 1.067 177 I HN 0.122 nan 8.210 nan 0.000 0.413 178 I N 0.495 121.189 120.570 0.207 0.000 2.335 178 I HA -0.297 3.871 4.170 -0.003 0.000 0.251 178 I C 2.774 178.992 176.117 0.169 0.000 1.129 178 I CA 1.370 62.776 61.300 0.177 0.000 1.402 178 I CB -0.506 37.588 38.000 0.157 0.000 1.069 178 I HN 0.220 nan 8.210 nan 0.000 0.424 179 R N 1.265 121.843 120.500 0.130 0.000 2.090 179 R HA -0.164 4.174 4.340 -0.003 0.000 0.228 179 R C 2.331 178.672 176.300 0.068 0.000 1.110 179 R CA 1.247 57.407 56.100 0.100 0.000 0.973 179 R CB -0.022 30.331 30.300 0.088 0.000 0.869 179 R HN 0.266 nan 8.270 nan 0.000 0.440 180 K N -0.494 119.916 120.400 0.018 0.000 2.025 180 K HA -0.169 4.149 4.320 -0.003 0.000 0.207 180 K C 1.932 178.485 176.600 -0.079 0.000 1.049 180 K CA 1.455 57.698 56.287 -0.073 0.000 0.933 180 K CB -0.098 32.290 32.500 -0.186 0.000 0.714 180 K HN 0.302 nan 8.250 nan 0.000 0.438 181 H N -0.236 118.872 119.070 0.064 0.000 2.353 181 H HA -0.057 4.497 4.556 -0.003 0.000 0.300 181 H C 2.034 177.515 175.328 0.255 0.000 1.090 181 H CA 1.461 57.571 56.048 0.103 0.000 1.327 181 H CB -0.146 29.700 29.762 0.139 0.000 1.383 181 H HN 0.385 nan 8.280 nan 0.000 0.508 182 A N 1.084 124.111 122.820 0.345 0.000 1.898 182 A HA -0.185 4.133 4.320 -0.003 0.000 0.216 182 A C 2.399 180.104 177.584 0.203 0.000 1.181 182 A CA 1.427 53.651 52.037 0.312 0.000 0.620 182 A CB -0.480 18.625 19.000 0.174 0.000 0.819 182 A HN 0.406 nan 8.150 nan 0.000 0.442 183 Q N -0.803 119.051 119.800 0.088 0.000 2.124 183 Q HA -0.124 4.214 4.340 -0.003 0.000 0.202 183 Q C 2.178 178.223 176.000 0.075 0.000 0.977 183 Q CA 1.903 57.727 55.803 0.035 0.000 0.850 183 Q CB -0.400 28.374 28.738 0.061 0.000 0.901 183 Q HN 0.694 nan 8.270 nan 0.000 0.429 184 T N 0.680 115.252 114.554 0.031 0.000 2.580 184 T HA -0.198 4.150 4.350 -0.003 0.000 0.265 184 T C 1.400 176.067 174.700 -0.054 0.000 1.063 184 T CA 1.579 63.639 62.100 -0.066 0.000 1.170 184 T CB -0.563 68.190 68.868 -0.192 0.000 0.863 184 T HN 0.219 nan 8.240 nan 0.000 0.418 185 F N 0.871 120.855 119.950 0.056 0.000 2.120 185 F HA -0.164 4.361 4.527 -0.003 0.000 0.300 185 F C 2.571 178.409 175.800 0.064 0.000 1.095 185 F CA 0.759 58.792 58.000 0.056 0.000 1.249 185 F CB -0.839 38.194 39.000 0.055 0.000 0.995 185 F HN -0.022 nan 8.300 nan 0.000 0.480 186 V N -0.184 119.873 119.914 0.239 0.000 2.295 186 V HA -0.322 3.796 4.120 -0.003 0.000 0.246 186 V C 2.552 178.729 176.094 0.138 0.000 1.049 186 V CA 1.780 64.190 62.300 0.182 0.000 1.024 186 V CB -1.286 30.606 31.823 0.116 0.000 0.648 186 V HN 0.382 nan 8.190 nan 0.000 0.447 187 A N -0.490 122.426 122.820 0.160 0.000 1.883 187 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 187 A C 2.291 179.971 177.584 0.160 0.000 1.186 187 A CA 2.158 54.327 52.037 0.221 0.000 0.624 187 A CB -0.670 18.418 19.000 0.147 0.000 0.822 187 A HN 0.478 nan 8.150 nan 0.000 0.444 188 L N -0.526 120.751 121.223 0.089 0.000 2.013 188 L HA -0.287 4.051 4.340 -0.003 0.000 0.212 188 L C 2.645 179.567 176.870 0.087 0.000 1.073 188 L CA 2.008 56.890 54.840 0.070 0.000 0.753 188 L CB -0.393 41.695 42.059 0.048 0.000 0.890 188 L HN 0.557 nan 8.230 nan 0.000 0.432 189 C N -0.725 118.640 119.300 0.107 0.000 2.425 189 C HA -0.119 4.339 4.460 -0.003 0.000 0.277 189 C C 3.035 178.015 174.990 -0.016 0.000 1.280 189 C CA 0.522 59.609 59.018 0.116 0.000 1.744 189 C CB -1.244 26.624 27.740 0.214 0.000 1.989 189 C HN 0.695 nan 8.230 nan 0.000 0.491 190 A N 1.168 123.813 122.820 -0.292 0.000 1.908 190 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 190 A C 2.200 179.614 177.584 -0.283 0.000 1.181 190 A CA 2.474 54.017 52.037 -0.823 0.000 0.627 190 A CB -1.171 17.205 19.000 -1.041 0.000 0.818 190 A HN 0.685 nan 8.150 nan 0.000 0.445 191 T N -2.697 111.867 114.554 0.015 0.000 3.163 191 T HA 0.076 4.424 4.350 -0.003 0.000 0.260 191 T C 0.291 175.051 174.700 0.100 0.000 1.156 191 T CA 0.617 62.787 62.100 0.118 0.000 1.072 191 T CB -0.255 68.699 68.868 0.145 0.000 0.937 191 T HN 0.433 nan 8.240 nan 0.000 0.528 192 D N 0.636 121.089 120.400 0.088 0.000 2.527 192 D HA 0.233 4.872 4.640 -0.003 0.000 0.233 192 D C 1.526 177.922 176.300 0.160 0.000 1.063 192 D CA -0.455 53.613 54.000 0.113 0.000 0.880 192 D CB 2.786 43.645 40.800 0.099 0.000 1.457 192 D HN -0.002 nan 8.370 nan 0.000 0.475 193 V N 1.684 121.681 119.914 0.137 0.000 2.594 193 V HA -0.170 3.948 4.120 -0.003 0.000 0.253 193 V C 2.121 178.304 176.094 0.148 0.000 1.069 193 V CA 1.255 63.646 62.300 0.153 0.000 1.082 193 V CB -0.628 31.248 31.823 0.088 0.000 0.680 193 V HN 0.543 nan 8.190 nan 0.000 0.469 194 K N -0.428 120.053 120.400 0.136 0.000 2.097 194 K HA -0.272 4.046 4.320 -0.003 0.000 0.214 194 K C 1.877 178.585 176.600 0.180 0.000 1.052 194 K CA 2.499 58.867 56.287 0.135 0.000 0.932 194 K CB -0.543 32.045 32.500 0.146 0.000 0.716 194 K HN 0.562 nan 8.250 nan 0.000 0.455 195 F N 1.198 121.178 119.950 0.050 0.000 2.307 195 F HA -0.136 4.389 4.527 -0.003 0.000 0.301 195 F C 1.777 177.605 175.800 0.047 0.000 1.076 195 F CA 1.092 59.117 58.000 0.042 0.000 1.383 195 F CB -0.012 39.010 39.000 0.037 0.000 1.055 195 F HN -0.001 nan 8.300 nan 0.000 0.526 196 I N -1.977 118.683 120.570 0.150 0.000 2.480 196 I HA -0.177 3.991 4.170 -0.003 0.000 0.251 196 I C 2.240 178.359 176.117 0.003 0.000 1.124 196 I CA 0.884 62.228 61.300 0.073 0.000 1.444 196 I CB -0.625 37.428 38.000 0.088 0.000 1.098 196 I HN -0.116 nan 8.210 nan 0.000 0.428 197 S N 0.481 116.187 115.700 0.010 0.000 2.362 197 S HA 0.014 4.482 4.470 -0.003 0.000 0.221 197 S C 0.645 175.222 174.600 -0.039 0.000 1.032 197 S CA 0.676 58.870 58.200 -0.009 0.000 0.973 197 S CB -0.390 62.813 63.200 0.006 0.000 0.849 197 S HN 0.380 nan 8.310 nan 0.000 0.465 198 N N 2.482 121.152 118.700 -0.050 0.000 2.455 198 N HA 0.338 5.076 4.740 -0.003 0.000 0.280 198 N C -2.779 172.636 175.510 -0.159 0.000 1.055 198 N CA -1.428 51.575 53.050 -0.079 0.000 0.961 198 N CB 0.573 39.034 38.487 -0.044 0.000 1.121 198 N HN 0.178 nan 8.380 nan 0.000 0.476 199 P HA 0.181 nan 4.420 nan 0.000 0.274 199 P C -2.050 175.098 177.300 -0.252 0.000 1.231 199 P CA -1.410 61.569 63.100 -0.201 0.000 0.790 199 P CB 0.763 32.369 31.700 -0.156 0.000 0.951 200 P HA -0.205 nan 4.420 nan 0.000 0.217 200 P C 1.719 178.795 177.300 -0.373 0.000 1.148 200 P CA 1.880 64.845 63.100 -0.225 0.000 0.828 200 P CB -0.337 31.334 31.700 -0.049 0.000 0.783 201 S N -1.478 113.765 115.700 -0.762 0.000 2.356 201 S HA -0.163 4.305 4.470 -0.003 0.000 0.223 201 S C 1.976 176.418 174.600 -0.263 0.000 1.032 201 S CA 1.227 58.835 58.200 -0.986 0.000 1.005 201 S CB -1.335 61.255 63.200 -1.016 0.000 0.867 201 S HN -0.060 nan 8.310 nan 0.000 0.449 202 M N 1.498 120.982 119.600 -0.194 0.000 2.065 202 M HA -0.062 4.416 4.480 -0.003 0.000 0.259 202 M C 2.455 178.737 176.300 -0.029 0.000 1.071 202 M CA 1.305 56.554 55.300 -0.085 0.000 1.109 202 M CB -1.590 30.959 32.600 -0.086 0.000 1.313 202 M HN 0.274 nan 8.290 nan 0.000 0.408 203 V N 0.645 120.542 119.914 -0.028 0.000 2.324 203 V HA -0.302 3.816 4.120 -0.003 0.000 0.250 203 V C 2.686 178.837 176.094 0.095 0.000 1.060 203 V CA 2.089 64.424 62.300 0.058 0.000 1.042 203 V CB -1.375 30.522 31.823 0.124 0.000 0.650 203 V HN 0.548 nan 8.190 nan 0.000 0.450 204 A N -0.504 122.381 122.820 0.108 0.000 1.897 204 A HA 0.003 4.322 4.320 -0.003 0.000 0.215 204 A C 2.406 180.163 177.584 0.288 0.000 1.181 204 A CA 1.829 53.991 52.037 0.208 0.000 0.620 204 A CB -0.700 18.446 19.000 0.243 0.000 0.821 204 A HN 0.560 nan 8.150 nan 0.000 0.443 205 A N -0.178 122.801 122.820 0.266 0.000 1.834 205 A HA 0.090 4.408 4.320 -0.003 0.000 0.216 205 A C 2.513 180.080 177.584 -0.029 0.000 1.203 205 A CA 2.113 54.166 52.037 0.027 0.000 0.621 205 A CB -1.673 17.265 19.000 -0.102 0.000 0.841 205 A HN 0.861 nan 8.150 nan 0.000 0.446 206 G N -0.751 108.028 108.800 -0.036 0.000 2.505 206 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.220 206 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.220 206 G C 1.831 176.649 174.900 -0.136 0.000 1.145 206 G CA 1.639 46.692 45.100 -0.077 0.000 0.761 206 G HN 0.506 nan 8.290 nan 0.000 0.571 207 S N -0.182 115.474 115.700 -0.074 0.000 2.348 207 S HA -0.107 4.361 4.470 -0.003 0.000 0.221 207 S C 2.529 177.058 174.600 -0.119 0.000 1.033 207 S CA 1.191 59.317 58.200 -0.122 0.000 1.010 207 S CB -0.404 62.842 63.200 0.077 0.000 0.891 207 S HN 0.202 nan 8.310 nan 0.000 0.442 208 V N 1.838 121.759 119.914 0.012 0.000 2.255 208 V HA -0.185 3.934 4.120 -0.003 0.000 0.247 208 V C 2.368 178.439 176.094 -0.038 0.000 1.051 208 V CA 1.655 63.980 62.300 0.041 0.000 1.018 208 V CB -0.916 30.985 31.823 0.131 0.000 0.641 208 V HN 0.326 nan 8.190 nan 0.000 0.445 209 V N 0.320 120.189 119.914 -0.075 0.000 2.252 209 V HA -0.333 3.785 4.120 -0.003 0.000 0.249 209 V C 2.732 178.742 176.094 -0.139 0.000 1.056 209 V CA 2.331 64.580 62.300 -0.086 0.000 1.022 209 V CB -1.351 30.418 31.823 -0.090 0.000 0.641 209 V HN 0.581 nan 8.190 nan 0.000 0.445 210 A N -0.011 122.648 122.820 -0.269 0.000 1.865 210 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 210 A C 2.464 179.847 177.584 -0.335 0.000 1.191 210 A CA 2.662 54.451 52.037 -0.414 0.000 0.623 210 A CB -1.078 17.395 19.000 -0.878 0.000 0.826 210 A HN 0.636 nan 8.150 nan 0.000 0.444 211 A N -0.755 121.888 122.820 -0.296 0.000 1.873 211 A HA -0.098 4.220 4.320 -0.003 0.000 0.218 211 A C 2.250 179.736 177.584 -0.163 0.000 1.193 211 A CA 2.189 54.179 52.037 -0.078 0.000 0.629 211 A CB -1.127 17.926 19.000 0.088 0.000 0.826 211 A HN 0.523 nan 8.150 nan 0.000 0.447 212 V N -0.213 119.637 119.914 -0.107 0.000 2.548 212 V HA -0.258 3.861 4.120 -0.003 0.000 0.249 212 V C 2.579 178.635 176.094 -0.063 0.000 1.055 212 V CA 1.985 64.235 62.300 -0.084 0.000 1.065 212 V CB -0.844 31.008 31.823 0.049 0.000 0.681 212 V HN 0.600 nan 8.190 nan 0.000 0.462 213 Q N 0.251 120.021 119.800 -0.050 0.000 1.921 213 Q HA -0.172 4.166 4.340 -0.003 0.000 0.208 213 Q C 2.439 178.365 176.000 -0.124 0.000 0.994 213 Q CA 1.943 57.718 55.803 -0.048 0.000 0.857 213 Q CB -0.834 27.877 28.738 -0.045 0.000 0.925 213 Q HN 0.654 nan 8.270 nan 0.000 0.421 214 G N 1.047 109.764 108.800 -0.138 0.000 2.547 214 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.221 214 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.221 214 G C 1.410 176.182 174.900 -0.214 0.000 1.140 214 G CA 1.157 46.168 45.100 -0.149 0.000 0.760 214 G HN 0.188 nan 8.290 nan 0.000 0.583 215 L N 0.417 121.429 121.223 -0.352 0.000 2.056 215 L HA -0.068 4.270 4.340 -0.003 0.000 0.207 215 L C 2.757 179.506 176.870 -0.202 0.000 1.078 215 L CA 1.309 55.822 54.840 -0.545 0.000 0.749 215 L CB -0.384 40.878 42.059 -1.328 0.000 0.901 215 L HN 0.308 nan 8.230 nan 0.000 0.433 216 N N 0.521 119.169 118.700 -0.086 0.000 2.270 216 N HA -0.178 4.560 4.740 -0.003 0.000 0.181 216 N C 1.929 177.387 175.510 -0.087 0.000 1.016 216 N CA 0.901 53.981 53.050 0.050 0.000 0.870 216 N CB 0.101 38.534 38.487 -0.091 0.000 0.979 216 N HN 0.182 nan 8.380 nan 0.000 0.431 217 L N 1.628 122.772 121.223 -0.132 0.000 2.265 217 L HA 0.004 4.342 4.340 -0.003 0.000 0.215 217 L C 2.299 179.132 176.870 -0.061 0.000 1.117 217 L CA 1.194 55.965 54.840 -0.116 0.000 0.782 217 L CB -0.271 41.726 42.059 -0.103 0.000 0.914 217 L HN 0.114 nan 8.230 nan 0.000 0.441 218 R N -2.526 117.954 120.500 -0.033 0.000 2.223 218 R HA 0.207 4.546 4.340 -0.003 0.000 0.198 218 R C 0.405 176.728 176.300 0.038 0.000 0.984 218 R CA 0.448 56.548 56.100 0.001 0.000 1.018 218 R CB 0.355 30.656 30.300 0.002 0.000 0.945 218 R HN 0.139 nan 8.270 nan 0.000 0.479 219 S N 0.253 115.997 115.700 0.074 0.000 2.386 219 S HA 0.264 4.732 4.470 -0.003 0.000 0.152 219 S C -2.279 172.356 174.600 0.058 0.000 1.511 219 S CA -1.157 57.095 58.200 0.087 0.000 1.246 219 S CB 1.131 64.432 63.200 0.168 0.000 1.338 219 S HN -0.095 nan 8.310 nan 0.000 0.409 220 P HA -0.066 nan 4.420 nan 0.000 0.219 220 P C 1.217 178.510 177.300 -0.012 0.000 1.146 220 P CA 0.938 64.016 63.100 -0.037 0.000 0.808 220 P CB 0.156 31.830 31.700 -0.042 0.000 0.779 221 N N -1.281 117.413 118.700 -0.010 0.000 2.244 221 N HA -0.066 4.673 4.740 -0.003 0.000 0.183 221 N C 0.953 176.447 175.510 -0.026 0.000 1.016 221 N CA 0.924 53.963 53.050 -0.018 0.000 0.866 221 N CB -0.606 37.862 38.487 -0.032 0.000 0.980 221 N HN 0.194 nan 8.380 nan 0.000 0.430 222 N N -0.116 118.559 118.700 -0.042 0.000 2.538 222 N HA 0.190 4.928 4.740 -0.003 0.000 0.292 222 N C -0.260 175.243 175.510 -0.011 0.000 1.262 222 N CA -0.512 52.437 53.050 -0.170 0.000 0.976 222 N CB 0.443 38.687 38.487 -0.405 0.000 1.161 222 N HN -0.031 nan 8.380 nan 0.000 0.598 223 F N -0.259 119.726 119.950 0.059 0.000 3.048 223 F HA -0.210 4.315 4.527 -0.003 0.000 0.269 223 F C 1.334 177.251 175.800 0.195 0.000 0.960 223 F CA -0.056 57.999 58.000 0.091 0.000 0.909 223 F CB -1.430 37.609 39.000 0.065 0.000 0.837 223 F HN 0.349 nan 8.300 nan 0.000 0.768 224 L N -0.241 121.141 121.223 0.264 0.000 2.465 224 L HA -0.130 4.208 4.340 -0.003 0.000 0.224 224 L C 2.286 179.237 176.870 0.135 0.000 1.145 224 L CA 1.139 56.159 54.840 0.301 0.000 0.834 224 L CB -0.480 41.642 42.059 0.105 0.000 0.944 224 L HN 0.553 nan 8.230 nan 0.000 0.451 225 S N -0.238 115.528 115.700 0.110 0.000 2.500 225 S HA -0.254 4.214 4.470 -0.003 0.000 0.239 225 S C 1.923 176.517 174.600 -0.009 0.000 0.989 225 S CA 0.920 59.113 58.200 -0.011 0.000 0.951 225 S CB -0.863 62.343 63.200 0.010 0.000 0.759 225 S HN 0.672 nan 8.310 nan 0.000 0.523 226 Y N 0.805 121.152 120.300 0.078 0.000 2.298 226 Y HA 0.015 4.563 4.550 -0.003 0.000 0.287 226 Y C 0.966 176.912 175.900 0.077 0.000 1.164 226 Y CA -0.057 58.082 58.100 0.065 0.000 1.229 226 Y CB -0.964 37.545 38.460 0.082 0.000 0.977 226 Y HN 0.337 nan 8.280 nan 0.000 0.538 227 Y N 4.043 123.682 120.300 -1.101 0.000 2.587 227 Y HA 0.203 4.751 4.550 -0.003 0.000 0.344 227 Y C 0.698 176.352 175.900 -0.409 0.000 1.061 227 Y CA -0.425 57.078 58.100 -0.996 0.000 1.370 227 Y CB 0.057 37.986 38.460 -0.885 0.000 1.163 227 Y HN 0.286 nan 8.280 nan 0.000 0.527 228 R N 2.997 123.140 120.500 -0.594 0.000 3.875 228 R HA -0.281 4.057 4.340 -0.003 0.000 0.321 228 R C 0.926 177.129 176.300 -0.162 0.000 1.196 228 R CA 0.659 56.522 56.100 -0.395 0.000 0.868 228 R CB -1.822 28.198 30.300 -0.467 0.000 1.333 228 R HN 0.670 nan 8.270 nan 0.000 0.522 229 L N 0.698 121.847 121.223 -0.123 0.000 2.083 229 L HA -0.119 4.219 4.340 -0.003 0.000 0.209 229 L C 2.100 178.976 176.870 0.010 0.000 1.083 229 L CA 2.494 57.327 54.840 -0.013 0.000 0.752 229 L CB -0.540 41.510 42.059 -0.016 0.000 0.899 229 L HN 0.213 nan 8.230 nan 0.000 0.433 230 T N -0.382 114.145 114.554 -0.046 0.000 2.635 230 T HA -0.285 4.063 4.350 -0.003 0.000 0.267 230 T C 1.987 176.651 174.700 -0.060 0.000 1.040 230 T CA 1.959 64.020 62.100 -0.065 0.000 1.156 230 T CB -0.251 68.577 68.868 -0.066 0.000 0.863 230 T HN 0.384 nan 8.240 nan 0.000 0.430 231 R N -0.229 120.243 120.500 -0.047 0.000 2.081 231 R HA -0.090 4.248 4.340 -0.003 0.000 0.235 231 R C 2.282 178.577 176.300 -0.008 0.000 1.131 231 R CA 1.459 57.536 56.100 -0.037 0.000 0.960 231 R CB -0.598 29.677 30.300 -0.042 0.000 0.856 231 R HN 0.393 nan 8.270 nan 0.000 0.436 232 F N 1.495 121.372 119.950 -0.122 0.000 2.091 232 F HA -0.198 4.328 4.527 -0.003 0.000 0.299 232 F C 1.779 177.504 175.800 -0.126 0.000 1.103 232 F CA 1.725 59.661 58.000 -0.106 0.000 1.228 232 F CB -0.244 38.694 39.000 -0.104 0.000 0.984 232 F HN 0.013 nan 8.300 nan 0.000 0.477 233 L N -0.918 120.188 121.223 -0.195 0.000 2.217 233 L HA -0.145 4.193 4.340 -0.003 0.000 0.211 233 L C 2.436 179.118 176.870 -0.313 0.000 1.107 233 L CA 0.942 55.528 54.840 -0.423 0.000 0.783 233 L CB -0.797 40.950 42.059 -0.520 0.000 0.919 233 L HN 0.069 nan 8.230 nan 0.000 0.442 234 S N -0.134 115.449 115.700 -0.196 0.000 2.356 234 S HA -0.178 4.290 4.470 -0.003 0.000 0.223 234 S C 2.055 176.581 174.600 -0.122 0.000 1.032 234 S CA 1.158 59.280 58.200 -0.130 0.000 1.005 234 S CB -0.200 62.945 63.200 -0.091 0.000 0.867 234 S HN 0.338 nan 8.310 nan 0.000 0.449 235 R N 0.515 120.922 120.500 -0.156 0.000 2.094 235 R HA -0.119 4.219 4.340 -0.003 0.000 0.239 235 R C 2.254 178.466 176.300 -0.146 0.000 1.137 235 R CA 1.662 57.672 56.100 -0.151 0.000 0.943 235 R CB -0.810 29.375 30.300 -0.191 0.000 0.850 235 R HN 0.245 nan 8.270 nan 0.000 0.433 236 V N 0.987 120.764 119.914 -0.228 0.000 2.287 236 V HA -0.278 3.840 4.120 -0.003 0.000 0.248 236 V C 2.213 178.347 176.094 0.067 0.000 1.053 236 V CA 1.935 64.191 62.300 -0.074 0.000 1.027 236 V CB -0.374 31.415 31.823 -0.057 0.000 0.646 236 V HN 0.347 nan 8.190 nan 0.000 0.447 237 I N -1.131 119.463 120.570 0.040 0.000 2.617 237 I HA -0.064 4.104 4.170 -0.003 0.000 0.256 237 I C 0.622 176.753 176.117 0.023 0.000 1.167 237 I CA 0.370 61.715 61.300 0.075 0.000 1.469 237 I CB 0.044 38.065 38.000 0.034 0.000 1.098 237 I HN 0.305 nan 8.210 nan 0.000 0.436 238 K N 1.000 121.394 120.400 -0.011 0.000 4.854 238 K HA -0.176 4.142 4.320 -0.003 0.000 0.338 238 K C -0.613 175.973 176.600 -0.022 0.000 1.013 238 K CA 0.654 56.931 56.287 -0.017 0.000 1.072 238 K CB -1.523 30.975 32.500 -0.003 0.000 1.642 238 K HN 0.616 nan 8.250 nan 0.000 0.426 239 C N -1.787 117.492 119.300 -0.035 0.000 3.276 239 C HA 0.688 5.146 4.460 -0.003 0.000 0.370 239 C C -1.000 173.966 174.990 -0.039 0.000 1.624 239 C CA -1.137 57.859 59.018 -0.036 0.000 1.179 239 C CB 1.857 29.572 27.740 -0.041 0.000 1.909 239 C HN 0.614 nan 8.230 nan 0.000 0.434 240 D N 1.721 122.099 120.400 -0.037 0.000 2.277 240 D HA 0.392 5.030 4.640 -0.003 0.000 0.249 240 D C -1.391 174.883 176.300 -0.043 0.000 1.134 240 D CA -1.470 52.509 54.000 -0.036 0.000 0.863 240 D CB 1.840 42.622 40.800 -0.030 0.000 1.143 240 D HN 0.454 nan 8.370 nan 0.000 0.458 241 P HA -0.050 nan 4.420 nan 0.000 0.230 241 P C 0.353 177.626 177.300 -0.045 0.000 1.158 241 P CA 0.489 63.558 63.100 -0.051 0.000 0.769 241 P CB 0.624 32.293 31.700 -0.051 0.000 0.807 242 D N -0.181 120.196 120.400 -0.037 0.000 2.117 242 D HA -0.109 4.529 4.640 -0.003 0.000 0.198 242 D C 2.018 178.299 176.300 -0.032 0.000 0.982 242 D CA 0.977 54.958 54.000 -0.032 0.000 0.828 242 D CB -1.061 39.723 40.800 -0.026 0.000 0.967 242 D HN 0.188 nan 8.370 nan 0.000 0.464 243 C N 0.520 119.801 119.300 -0.033 0.000 2.429 243 C HA -0.028 4.430 4.460 -0.003 0.000 0.277 243 C C 2.553 177.520 174.990 -0.037 0.000 1.262 243 C CA -0.182 58.816 59.018 -0.032 0.000 1.733 243 C CB -1.079 26.640 27.740 -0.034 0.000 2.010 243 C HN 0.265 nan 8.230 nan 0.000 0.483 244 L N 1.387 122.582 121.223 -0.047 0.000 2.141 244 L HA -0.022 4.316 4.340 -0.003 0.000 0.209 244 L C 2.679 179.518 176.870 -0.052 0.000 1.094 244 L CA 1.668 56.474 54.840 -0.056 0.000 0.763 244 L CB -0.967 41.048 42.059 -0.072 0.000 0.908 244 L HN 0.278 nan 8.230 nan 0.000 0.437 245 R N -1.075 119.398 120.500 -0.046 0.000 2.093 245 R HA -0.015 4.323 4.340 -0.003 0.000 0.224 245 R C 2.199 178.479 176.300 -0.033 0.000 1.101 245 R CA 1.029 57.104 56.100 -0.041 0.000 0.979 245 R CB -0.203 30.075 30.300 -0.037 0.000 0.877 245 R HN 0.452 nan 8.270 nan 0.000 0.441 246 A N 0.537 123.341 122.820 -0.027 0.000 1.865 246 A HA -0.251 4.067 4.320 -0.003 0.000 0.217 246 A C 2.453 180.028 177.584 -0.016 0.000 1.191 246 A CA 1.673 53.698 52.037 -0.019 0.000 0.623 246 A CB -1.404 17.586 19.000 -0.017 0.000 0.826 246 A HN 0.650 nan 8.150 nan 0.000 0.444 247 C N -0.512 118.776 119.300 -0.020 0.000 2.413 247 C HA -0.175 4.283 4.460 -0.003 0.000 0.276 247 C C 2.775 177.754 174.990 -0.018 0.000 1.248 247 C CA 1.860 60.870 59.018 -0.013 0.000 1.742 247 C CB -1.392 26.337 27.740 -0.019 0.000 2.017 247 C HN 0.728 nan 8.230 nan 0.000 0.481 248 Q N 0.222 119.998 119.800 -0.040 0.000 2.050 248 Q HA -0.212 4.126 4.340 -0.003 0.000 0.202 248 Q C 2.186 178.156 176.000 -0.048 0.000 0.980 248 Q CA 2.010 57.773 55.803 -0.067 0.000 0.840 248 Q CB -0.293 28.395 28.738 -0.083 0.000 0.898 248 Q HN 0.767 nan 8.270 nan 0.000 0.424 249 E N 0.347 120.530 120.200 -0.029 0.000 2.049 249 E HA -0.271 4.077 4.350 -0.003 0.000 0.198 249 E C 2.183 178.787 176.600 0.006 0.000 1.007 249 E CA 1.668 58.060 56.400 -0.013 0.000 0.809 249 E CB -0.126 29.569 29.700 -0.009 0.000 0.749 249 E HN 0.464 nan 8.360 nan 0.000 0.450 250 Q N 0.323 120.130 119.800 0.012 0.000 2.077 250 Q HA -0.207 4.131 4.340 -0.003 0.000 0.206 250 Q C 2.348 178.382 176.000 0.056 0.000 0.989 250 Q CA 1.443 57.265 55.803 0.031 0.000 0.853 250 Q CB -0.247 28.511 28.738 0.033 0.000 0.907 250 Q HN 0.393 nan 8.270 nan 0.000 0.418 251 I N 0.571 121.174 120.570 0.056 0.000 2.208 251 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 251 I C 1.967 178.181 176.117 0.161 0.000 1.097 251 I CA 1.384 62.752 61.300 0.114 0.000 1.363 251 I CB -0.378 37.657 38.000 0.060 0.000 1.051 251 I HN 0.267 nan 8.210 nan 0.000 0.413 252 E N 0.982 121.235 120.200 0.089 0.000 2.106 252 E HA -0.145 4.203 4.350 -0.003 0.000 0.192 252 E C 2.350 179.007 176.600 0.096 0.000 0.984 252 E CA 1.161 57.629 56.400 0.114 0.000 0.806 252 E CB -0.135 29.589 29.700 0.040 0.000 0.750 252 E HN 0.503 nan 8.360 nan 0.000 0.458 253 A N 1.407 124.265 122.820 0.065 0.000 1.855 253 A HA -0.153 4.165 4.320 -0.003 0.000 0.215 253 A C 2.161 179.781 177.584 0.059 0.000 1.191 253 A CA 1.011 53.078 52.037 0.051 0.000 0.613 253 A CB -0.632 18.389 19.000 0.035 0.000 0.829 253 A HN 0.254 nan 8.150 nan 0.000 0.442 254 L N -0.672 120.595 121.223 0.072 0.000 2.189 254 L HA -0.134 4.204 4.340 -0.003 0.000 0.214 254 L C 2.068 178.983 176.870 0.075 0.000 1.097 254 L CA 1.928 56.813 54.840 0.074 0.000 0.764 254 L CB -0.702 41.411 42.059 0.090 0.000 0.900 254 L HN 0.357 nan 8.230 nan 0.000 0.436 255 L N -0.918 120.366 121.223 0.102 0.000 2.240 255 L HA -0.025 4.313 4.340 -0.003 0.000 0.211 255 L C 2.291 179.186 176.870 0.041 0.000 1.106 255 L CA 1.342 56.226 54.840 0.073 0.000 0.793 255 L CB -0.714 41.428 42.059 0.137 0.000 0.927 255 L HN 0.226 nan 8.230 nan 0.000 0.446 256 E N -0.420 119.809 120.200 0.049 0.000 2.204 256 E HA -0.088 4.261 4.350 -0.003 0.000 0.194 256 E C 2.060 178.672 176.600 0.020 0.000 0.989 256 E CA 1.140 57.559 56.400 0.031 0.000 0.824 256 E CB -0.060 29.659 29.700 0.031 0.000 0.756 256 E HN 0.504 nan 8.360 nan 0.000 0.477 257 S N 0.151 115.865 115.700 0.023 0.000 2.562 257 S HA 0.042 4.510 4.470 -0.003 0.000 0.221 257 S C 1.754 176.361 174.600 0.010 0.000 0.975 257 S CA 0.150 58.360 58.200 0.017 0.000 0.918 257 S CB 0.269 63.481 63.200 0.021 0.000 0.772 257 S HN 0.082 nan 8.310 nan 0.000 0.531 258 S N 1.806 117.510 115.700 0.006 0.000 2.517 258 S HA 0.117 4.586 4.470 -0.003 0.000 0.214 258 S C 1.713 176.304 174.600 -0.015 0.000 0.991 258 S CA 0.035 58.230 58.200 -0.008 0.000 0.906 258 S CB -0.156 63.032 63.200 -0.020 0.000 0.789 258 S HN 0.563 nan 8.310 nan 0.000 0.513 259 L N 1.676 122.893 121.223 -0.009 0.000 2.044 259 L HA 0.217 4.555 4.340 -0.003 0.000 0.205 259 L C 2.138 179.004 176.870 -0.007 0.000 1.075 259 L CA 1.468 56.302 54.840 -0.010 0.000 0.747 259 L CB -1.083 40.973 42.059 -0.005 0.000 0.903 259 L HN 0.038 nan 8.230 nan 0.000 0.435 260 R N 0.344 120.842 120.500 -0.002 0.000 2.198 260 R HA -0.212 4.126 4.340 -0.003 0.000 0.258 260 R C 0.843 177.142 176.300 -0.002 0.000 1.173 260 R CA 1.606 57.706 56.100 -0.000 0.000 0.991 260 R CB -0.270 30.032 30.300 0.003 0.000 0.879 260 R HN 0.656 nan 8.270 nan 0.000 0.460 261 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 261 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 261 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 261 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481