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 1x03_1_A DATA FIRST_RESID 26 DATA SEQUENCE GTKLDDDFKE XERKVDVTSR AVXEIXTKTI EYLQPNPASR AKLSXIXXXX DATA SEQUENCE XXXXXXXXPG YPQAEALLAE AXLKFGRELG DDCNFGPALG EVGEAXRELS DATA SEQUENCE EVKDSLDIEV KQNFIDPLQN LHDKDLREIQ HHLKKLEGRR LDFDYKKKRQ DATA SEQUENCE GKIPDEELRQ ALEKFDESKE IAESSXFNLL EXDIEQVSQL SALVQAQLEY DATA SEQUENCE HKQAVQILQQ VTVRLEERIR QA 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 26 G C 0.000 174.891 174.900 -0.014 0.000 0.946 26 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 27 T N -0.314 114.219 114.554 -0.036 0.000 2.855 27 T HA 0.446 4.795 4.350 -0.001 0.000 0.314 27 T C 0.237 174.905 174.700 -0.053 0.000 1.077 27 T CA 0.470 62.519 62.100 -0.085 0.000 1.095 27 T CB 0.093 68.783 68.868 -0.296 0.000 0.987 27 T HN 0.475 nan 8.240 nan 0.000 0.546 28 K N 2.019 122.399 120.400 -0.033 0.000 2.295 28 K HA 0.648 4.967 4.320 -0.001 0.000 0.239 28 K C -0.989 175.614 176.600 0.005 0.000 0.991 28 K CA -0.876 55.411 56.287 0.000 0.000 0.845 28 K CB 1.605 34.110 32.500 0.008 0.000 1.197 28 K HN 0.419 nan 8.250 nan 0.000 0.441 29 L N 1.906 123.122 121.223 -0.012 0.000 2.346 29 L HA 0.258 4.598 4.340 -0.001 0.000 0.276 29 L C -0.115 176.777 176.870 0.037 0.000 1.006 29 L CA -1.104 53.695 54.840 -0.068 0.000 0.817 29 L CB 1.424 43.312 42.059 -0.284 0.000 1.272 29 L HN 0.734 nan 8.230 nan 0.000 0.421 30 D N 1.094 121.529 120.400 0.060 0.000 2.478 30 D HA -0.110 4.529 4.640 -0.001 0.000 0.234 30 D C 0.197 176.579 176.300 0.136 0.000 1.154 30 D CA -0.191 53.864 54.000 0.091 0.000 0.874 30 D CB 1.094 41.947 40.800 0.088 0.000 1.198 30 D HN 0.501 nan 8.370 nan 0.000 0.455 31 D N 1.561 122.020 120.400 0.098 0.000 2.172 31 D HA -0.189 4.450 4.640 -0.001 0.000 0.196 31 D C 1.206 177.570 176.300 0.107 0.000 0.999 31 D CA 1.228 55.285 54.000 0.095 0.000 0.856 31 D CB -0.084 40.754 40.800 0.063 0.000 0.934 31 D HN 0.477 nan 8.370 nan 0.000 0.453 32 D N -0.091 120.372 120.400 0.105 0.000 2.106 32 D HA -0.161 4.478 4.640 -0.001 0.000 0.191 32 D C 1.801 178.166 176.300 0.107 0.000 0.997 32 D CA 0.502 54.557 54.000 0.092 0.000 0.834 32 D CB -0.577 40.276 40.800 0.087 0.000 0.956 32 D HN 0.175 nan 8.370 nan 0.000 0.448 33 F N 1.893 121.857 119.950 0.025 0.000 2.069 33 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 33 F C 2.084 177.899 175.800 0.025 0.000 1.113 33 F CA 1.527 59.541 58.000 0.022 0.000 1.214 33 F CB -0.026 38.985 39.000 0.017 0.000 0.978 33 F HN -0.170 nan 8.300 nan 0.000 0.474 34 K N 0.020 120.623 120.400 0.338 0.000 2.113 34 K HA -0.206 4.113 4.320 -0.001 0.000 0.208 34 K C 1.123 177.763 176.600 0.067 0.000 1.047 34 K CA 1.166 57.584 56.287 0.217 0.000 0.928 34 K CB -0.519 32.085 32.500 0.174 0.000 0.716 34 K HN 0.303 nan 8.250 nan 0.000 0.446 38 R N 1.666 122.146 120.500 -0.033 0.000 2.061 38 R HA -0.023 4.317 4.340 -0.001 0.000 0.230 38 R C 1.926 178.212 176.300 -0.023 0.000 1.140 38 R CA 1.866 57.959 56.100 -0.012 0.000 0.940 38 R CB 0.025 30.326 30.300 0.001 0.000 0.839 38 R HN -0.031 nan 8.270 nan 0.000 0.429 39 K N -0.003 120.377 120.400 -0.035 0.000 2.113 39 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 39 K C 2.047 178.622 176.600 -0.043 0.000 1.047 39 K CA 1.603 57.868 56.287 -0.037 0.000 0.928 39 K CB -0.146 32.327 32.500 -0.046 0.000 0.716 39 K HN 0.083 nan 8.250 nan 0.000 0.446 40 V N 1.638 121.517 119.914 -0.058 0.000 2.255 40 V HA -0.295 3.824 4.120 -0.001 0.000 0.247 40 V C 2.060 178.132 176.094 -0.037 0.000 1.051 40 V CA 2.303 64.567 62.300 -0.060 0.000 1.018 40 V CB -0.519 31.256 31.823 -0.080 0.000 0.641 40 V HN 0.408 nan 8.190 nan 0.000 0.445 41 D N -0.282 120.103 120.400 -0.025 0.000 2.092 41 D HA -0.175 4.464 4.640 -0.001 0.000 0.193 41 D C 2.021 178.320 176.300 -0.001 0.000 0.994 41 D CA 1.789 55.785 54.000 -0.007 0.000 0.828 41 D CB -0.094 40.708 40.800 0.003 0.000 0.963 41 D HN 0.178 nan 8.370 nan 0.000 0.450 42 V N 0.166 120.078 119.914 -0.004 0.000 2.252 42 V HA -0.315 3.805 4.120 -0.001 0.000 0.249 42 V C 2.574 178.668 176.094 0.000 0.000 1.056 42 V CA 2.257 64.557 62.300 -0.000 0.000 1.022 42 V CB -1.121 30.699 31.823 -0.004 0.000 0.641 42 V HN 0.361 nan 8.190 nan 0.000 0.445 43 T N -0.480 114.068 114.554 -0.009 0.000 2.607 43 T HA -0.287 4.062 4.350 -0.001 0.000 0.267 43 T C 2.141 176.845 174.700 0.006 0.000 1.049 43 T CA 2.207 64.302 62.100 -0.008 0.000 1.162 43 T CB -0.463 68.391 68.868 -0.024 0.000 0.863 43 T HN 0.540 nan 8.240 nan 0.000 0.424 44 S N 0.740 116.445 115.700 0.009 0.000 2.359 44 S HA -0.203 4.266 4.470 -0.001 0.000 0.222 44 S C 2.190 176.830 174.600 0.066 0.000 1.038 44 S CA 1.555 59.781 58.200 0.043 0.000 1.051 44 S CB -0.288 62.924 63.200 0.020 0.000 0.944 44 S HN 0.445 nan 8.310 nan 0.000 0.433 45 R N 0.688 121.214 120.500 0.042 0.000 2.103 45 R HA -0.113 4.227 4.340 -0.001 0.000 0.242 45 R C 2.641 178.954 176.300 0.023 0.000 1.142 45 R CA 1.395 57.516 56.100 0.035 0.000 0.960 45 R CB -0.733 29.582 30.300 0.024 0.000 0.858 45 R HN 0.546 nan 8.270 nan 0.000 0.439 46 A N 1.190 124.020 122.820 0.017 0.000 1.845 46 A HA -0.071 4.248 4.320 -0.001 0.000 0.215 46 A C 1.459 179.046 177.584 0.006 0.000 1.195 46 A CA 1.039 53.084 52.037 0.012 0.000 0.616 46 A CB -0.729 18.278 19.000 0.012 0.000 0.832 46 A HN 0.075 nan 8.150 nan 0.000 0.443 53 K N 1.922 122.344 120.400 0.036 0.000 2.089 53 K HA -0.067 4.253 4.320 -0.001 0.000 0.210 53 K C 2.177 178.844 176.600 0.112 0.000 1.048 53 K CA 1.982 58.304 56.287 0.059 0.000 0.926 53 K CB -1.138 31.387 32.500 0.041 0.000 0.714 53 K HN 0.463 nan 8.250 nan 0.000 0.448 54 T N 2.132 116.766 114.554 0.133 0.000 2.684 54 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 54 T C 2.107 176.956 174.700 0.249 0.000 1.036 54 T CA 1.352 63.586 62.100 0.224 0.000 1.148 54 T CB -0.223 68.835 68.868 0.316 0.000 0.863 54 T HN 0.152 nan 8.240 nan 0.000 0.436 55 I N 1.088 121.737 120.570 0.132 0.000 2.142 55 I HA -0.159 4.010 4.170 -0.001 0.000 0.240 55 I C 2.595 178.734 176.117 0.037 0.000 1.078 55 I CA 1.406 62.745 61.300 0.065 0.000 1.343 55 I CB -0.490 37.519 38.000 0.015 0.000 1.046 55 I HN 0.339 nan 8.210 nan 0.000 0.405 56 E N 0.063 120.291 120.200 0.047 0.000 2.267 56 E HA -0.282 4.067 4.350 -0.001 0.000 0.197 56 E C 1.917 178.551 176.600 0.058 0.000 0.998 56 E CA 1.390 57.807 56.400 0.028 0.000 0.830 56 E CB -0.278 29.443 29.700 0.035 0.000 0.751 56 E HN 0.613 nan 8.360 nan 0.000 0.491 57 Y N 1.181 121.470 120.300 -0.018 0.000 2.206 57 Y HA -0.060 4.489 4.550 -0.001 0.000 0.292 57 Y C 1.906 177.784 175.900 -0.036 0.000 1.123 57 Y CA 1.000 59.090 58.100 -0.016 0.000 1.142 57 Y CB -0.312 38.147 38.460 -0.002 0.000 1.006 57 Y HN -0.115 nan 8.280 nan 0.000 0.518 58 L N -0.086 120.961 121.223 -0.293 0.000 2.083 58 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 58 L C 0.449 177.138 176.870 -0.302 0.000 1.083 58 L CA 1.206 55.801 54.840 -0.408 0.000 0.752 58 L CB -0.260 41.705 42.059 -0.158 0.000 0.899 58 L HN 0.242 nan 8.230 nan 0.000 0.433 59 Q N -1.483 118.190 119.800 -0.212 0.000 3.090 59 Q HA 0.225 4.564 4.340 -0.001 0.000 0.241 59 Q C -1.916 173.999 176.000 -0.142 0.000 0.958 59 Q CA -1.591 54.084 55.803 -0.214 0.000 0.715 59 Q CB 1.414 29.971 28.738 -0.301 0.000 1.298 59 Q HN 0.004 nan 8.270 nan 0.000 0.468 60 P HA -0.209 nan 4.420 nan 0.000 0.214 60 P C 0.348 177.613 177.300 -0.059 0.000 1.163 60 P CA 1.091 64.154 63.100 -0.060 0.000 0.889 60 P CB 0.236 31.909 31.700 -0.046 0.000 0.790 61 N N 0.429 119.086 118.700 -0.071 0.000 2.414 61 N HA -0.036 4.703 4.740 -0.001 0.000 0.268 61 N C -1.444 174.022 175.510 -0.074 0.000 1.286 61 N CA -0.870 52.143 53.050 -0.062 0.000 0.896 61 N CB 0.133 38.584 38.487 -0.061 0.000 1.093 61 N HN 0.041 nan 8.380 nan 0.000 0.480 62 P HA -0.106 nan 4.420 nan 0.000 0.231 62 P C 0.197 177.465 177.300 -0.054 0.000 1.158 62 P CA 0.748 63.818 63.100 -0.050 0.000 0.763 62 P CB 0.123 31.804 31.700 -0.031 0.000 0.805 63 A N -0.677 122.110 122.820 -0.056 0.000 2.030 63 A HA 0.054 4.373 4.320 -0.001 0.000 0.215 63 A C 2.363 179.905 177.584 -0.071 0.000 1.164 63 A CA 1.052 53.061 52.037 -0.047 0.000 0.697 63 A CB -0.859 18.125 19.000 -0.028 0.000 0.827 63 A HN 0.197 nan 8.150 nan 0.000 0.457 64 S N -0.854 114.765 115.700 -0.135 0.000 2.548 64 S HA 0.037 4.506 4.470 -0.001 0.000 0.215 64 S C 1.876 176.268 174.600 -0.347 0.000 0.976 64 S CA 0.134 58.179 58.200 -0.258 0.000 0.908 64 S CB -0.279 62.682 63.200 -0.397 0.000 0.781 64 S HN 0.611 nan 8.310 nan 0.000 0.519 65 R N 1.038 121.408 120.500 -0.217 0.000 2.090 65 R HA 0.103 4.442 4.340 -0.001 0.000 0.228 65 R C 2.525 178.765 176.300 -0.099 0.000 1.110 65 R CA 1.146 57.143 56.100 -0.172 0.000 0.973 65 R CB -0.547 29.688 30.300 -0.108 0.000 0.869 65 R HN 0.366 nan 8.270 nan 0.000 0.440 66 A N 1.882 124.663 122.820 -0.066 0.000 2.042 66 A HA -0.222 4.097 4.320 -0.001 0.000 0.222 66 A C 1.753 179.342 177.584 0.008 0.000 1.167 66 A CA 1.519 53.542 52.037 -0.023 0.000 0.649 66 A CB -0.245 18.747 19.000 -0.014 0.000 0.809 66 A HN 0.113 nan 8.150 nan 0.000 0.457 67 K N -0.468 119.948 120.400 0.027 0.000 2.044 67 K HA 0.115 4.435 4.320 -0.001 0.000 0.204 67 K C 1.748 178.427 176.600 0.131 0.000 1.049 67 K CA 0.846 57.216 56.287 0.137 0.000 0.945 67 K CB -0.568 32.175 32.500 0.404 0.000 0.724 67 K HN 0.540 nan 8.250 nan 0.000 0.440 68 L N 1.542 122.813 121.223 0.079 0.000 2.465 68 L HA -0.036 4.303 4.340 -0.001 0.000 0.224 68 L C 0.872 177.758 176.870 0.027 0.000 1.145 68 L CA 0.187 55.070 54.840 0.072 0.000 0.834 68 L CB -0.116 41.950 42.059 0.012 0.000 0.944 68 L HN -0.016 nan 8.230 nan 0.000 0.451 85 G N 1.241 109.862 108.800 -0.297 0.000 3.609 85 G HA2 0.484 4.443 3.960 -0.001 0.000 0.280 85 G HA3 0.484 4.443 3.960 -0.001 0.000 0.280 85 G C -0.219 174.662 174.900 -0.031 0.000 1.155 85 G CA -0.212 44.816 45.100 -0.121 0.000 0.876 85 G HN 0.557 nan 8.290 nan 0.000 0.535 86 Y N -1.760 118.533 120.300 -0.012 0.000 2.581 86 Y HA 0.803 5.352 4.550 -0.001 0.000 0.345 86 Y C -2.988 172.905 175.900 -0.012 0.000 1.036 86 Y CA -3.924 54.168 58.100 -0.012 0.000 1.042 86 Y CB 0.475 38.925 38.460 -0.016 0.000 1.289 86 Y HN -0.128 nan 8.280 nan 0.000 0.471 87 P HA 0.341 nan 4.420 nan 0.000 0.281 87 P C -1.041 176.384 177.300 0.207 0.000 1.249 87 P CA -0.604 62.574 63.100 0.129 0.000 0.810 87 P CB 1.004 32.752 31.700 0.081 0.000 1.008 88 Q N 0.275 120.152 119.800 0.128 0.000 2.214 88 Q HA 0.418 4.757 4.340 -0.001 0.000 0.251 88 Q C 1.043 177.085 176.000 0.070 0.000 0.936 88 Q CA -0.489 55.385 55.803 0.119 0.000 0.894 88 Q CB 1.721 30.514 28.738 0.092 0.000 1.252 88 Q HN 0.512 nan 8.270 nan 0.000 0.448 89 A N 2.482 125.332 122.820 0.051 0.000 1.883 89 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 89 A C 1.694 179.303 177.584 0.040 0.000 1.186 89 A CA 1.962 54.021 52.037 0.037 0.000 0.624 89 A CB -0.292 18.723 19.000 0.024 0.000 0.822 89 A HN 0.768 nan 8.150 nan 0.000 0.444 90 E N 0.335 120.561 120.200 0.044 0.000 2.070 90 E HA -0.143 4.206 4.350 -0.001 0.000 0.197 90 E C 2.238 178.860 176.600 0.038 0.000 1.004 90 E CA 1.547 57.973 56.400 0.043 0.000 0.805 90 E CB -0.639 29.092 29.700 0.052 0.000 0.744 90 E HN 0.598 nan 8.360 nan 0.000 0.451 91 A N 1.023 123.866 122.820 0.039 0.000 1.849 91 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 91 A C 2.294 179.896 177.584 0.030 0.000 1.202 91 A CA 1.905 53.960 52.037 0.030 0.000 0.629 91 A CB -1.095 17.922 19.000 0.029 0.000 0.834 91 A HN 0.236 nan 8.150 nan 0.000 0.447 92 L N -1.146 120.098 121.223 0.036 0.000 2.081 92 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 92 L C 2.623 179.518 176.870 0.043 0.000 1.080 92 L CA 1.423 56.285 54.840 0.037 0.000 0.754 92 L CB -0.719 41.364 42.059 0.039 0.000 0.893 92 L HN 0.505 nan 8.230 nan 0.000 0.433 93 L N 0.262 121.509 121.223 0.041 0.000 1.994 93 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 93 L C 2.702 179.599 176.870 0.045 0.000 1.071 93 L CA 2.104 56.970 54.840 0.044 0.000 0.745 93 L CB -0.965 41.116 42.059 0.038 0.000 0.892 93 L HN 0.141 nan 8.230 nan 0.000 0.431 94 A N -0.644 122.196 122.820 0.034 0.000 1.873 94 A HA -0.336 3.984 4.320 -0.001 0.000 0.218 94 A C 2.308 179.909 177.584 0.028 0.000 1.193 94 A CA 2.092 54.145 52.037 0.026 0.000 0.629 94 A CB -1.003 18.008 19.000 0.018 0.000 0.826 94 A HN 0.633 nan 8.150 nan 0.000 0.447 95 E N -0.062 120.154 120.200 0.026 0.000 2.086 95 E HA -0.138 4.211 4.350 -0.001 0.000 0.200 95 E C 1.260 177.881 176.600 0.034 0.000 1.012 95 E CA 0.806 57.218 56.400 0.019 0.000 0.812 95 E CB -0.292 29.419 29.700 0.018 0.000 0.743 95 E HN 0.675 nan 8.360 nan 0.000 0.453 99 K N 1.236 121.604 120.400 -0.054 0.000 2.049 99 K HA -0.226 4.093 4.320 -0.001 0.000 0.219 99 K C 1.946 178.387 176.600 -0.264 0.000 1.056 99 K CA 2.738 58.909 56.287 -0.193 0.000 0.946 99 K CB -0.268 32.052 32.500 -0.299 0.000 0.723 99 K HN 0.158 nan 8.250 nan 0.000 0.453 100 F N 0.278 120.190 119.950 -0.063 0.000 2.163 100 F HA 0.047 4.574 4.527 -0.000 0.000 0.297 100 F C 2.602 178.330 175.800 -0.120 0.000 1.094 100 F CA 1.137 59.090 58.000 -0.078 0.000 1.290 100 F CB -0.909 38.044 39.000 -0.079 0.000 1.017 100 F HN 0.266 nan 8.300 nan 0.000 0.483 101 G N 0.154 108.963 108.800 0.015 0.000 2.503 101 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.221 101 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.221 101 G C 1.766 176.634 174.900 -0.053 0.000 1.131 101 G CA 1.148 46.195 45.100 -0.089 0.000 0.756 101 G HN 0.253 nan 8.290 nan 0.000 0.572 102 R N 0.435 120.906 120.500 -0.047 0.000 2.078 102 R HA -0.048 4.291 4.340 -0.001 0.000 0.224 102 R C 2.446 178.723 176.300 -0.038 0.000 1.149 102 R CA 1.691 57.762 56.100 -0.048 0.000 0.916 102 R CB -0.699 29.562 30.300 -0.065 0.000 0.821 102 R HN 0.419 nan 8.270 nan 0.000 0.434 103 E N 0.440 120.606 120.200 -0.056 0.000 2.169 103 E HA -0.266 4.084 4.350 -0.001 0.000 0.202 103 E C 2.127 178.735 176.600 0.013 0.000 1.016 103 E CA 1.713 58.091 56.400 -0.035 0.000 0.817 103 E CB -0.149 29.510 29.700 -0.068 0.000 0.736 103 E HN 0.432 nan 8.360 nan 0.000 0.462 104 L N -0.702 120.541 121.223 0.033 0.000 1.970 104 L HA -0.083 4.257 4.340 -0.001 0.000 0.212 104 L C 1.414 178.301 176.870 0.028 0.000 1.071 104 L CA 1.319 56.188 54.840 0.048 0.000 0.751 104 L CB -0.464 41.618 42.059 0.039 0.000 0.889 104 L HN 0.491 nan 8.230 nan 0.000 0.432 105 G N -1.420 107.385 108.800 0.008 0.000 2.384 105 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.668 105 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.668 105 G C -0.513 174.391 174.900 0.006 0.000 1.280 105 G CA -0.107 44.997 45.100 0.006 0.000 0.992 105 G HN 0.126 nan 8.290 nan 0.000 0.512 106 D N -0.468 119.936 120.400 0.007 0.000 2.355 106 D HA 0.043 4.683 4.640 -0.001 0.000 0.206 106 D C 1.414 177.725 176.300 0.017 0.000 1.010 106 D CA 0.678 54.683 54.000 0.008 0.000 0.875 106 D CB 0.169 40.972 40.800 0.004 0.000 0.966 106 D HN 0.356 nan 8.370 nan 0.000 0.512 107 D N 1.375 121.786 120.400 0.019 0.000 2.158 107 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 107 D C 1.729 178.048 176.300 0.032 0.000 0.995 107 D CA 0.633 54.646 54.000 0.023 0.000 0.846 107 D CB -0.439 40.374 40.800 0.022 0.000 0.941 107 D HN 0.343 nan 8.370 nan 0.000 0.456 108 C N -0.179 119.146 119.300 0.043 0.000 2.825 108 C HA 0.337 4.796 4.460 -0.001 0.000 0.279 108 C C 1.689 176.719 174.990 0.067 0.000 1.910 108 C CA -0.366 58.690 59.018 0.063 0.000 1.960 108 C CB -0.012 27.784 27.740 0.092 0.000 1.951 108 C HN 0.200 nan 8.230 nan 0.000 0.587 109 N N -2.205 116.556 118.700 0.101 0.000 2.272 109 N HA 0.077 4.816 4.740 -0.001 0.000 0.228 109 N C 0.841 176.450 175.510 0.166 0.000 1.206 109 N CA -0.035 53.076 53.050 0.102 0.000 0.855 109 N CB -0.244 38.294 38.487 0.084 0.000 1.248 109 N HN 0.691 nan 8.380 nan 0.000 0.476 110 F N 1.179 121.136 119.950 0.013 0.000 2.416 110 F HA 0.419 4.945 4.527 -0.001 0.000 0.296 110 F C 1.848 177.662 175.800 0.024 0.000 1.099 110 F CA 1.131 59.139 58.000 0.014 0.000 1.427 110 F CB -0.516 38.490 39.000 0.010 0.000 1.079 110 F HN 0.023 nan 8.300 nan 0.000 0.536 111 G N 1.978 110.764 108.800 -0.024 0.000 2.480 111 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.216 111 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.216 111 G C -0.509 174.324 174.900 -0.111 0.000 1.200 111 G CA 1.022 46.049 45.100 -0.121 0.000 0.782 111 G HN 0.325 nan 8.290 nan 0.000 0.554 112 P HA -0.089 nan 4.420 nan 0.000 0.215 112 P C 2.093 179.374 177.300 -0.032 0.000 1.157 112 P CA 2.117 65.201 63.100 -0.026 0.000 0.868 112 P CB -0.266 31.435 31.700 0.002 0.000 0.788 113 A N 0.091 122.904 122.820 -0.010 0.000 1.978 113 A HA -0.157 4.163 4.320 -0.001 0.000 0.220 113 A C 2.476 180.033 177.584 -0.045 0.000 1.170 113 A CA 1.389 53.433 52.037 0.012 0.000 0.636 113 A CB -1.621 17.441 19.000 0.105 0.000 0.810 113 A HN 0.136 nan 8.150 nan 0.000 0.448 114 L N -1.090 120.033 121.223 -0.167 0.000 2.056 114 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 114 L C 2.841 179.655 176.870 -0.093 0.000 1.078 114 L CA 1.124 55.843 54.840 -0.202 0.000 0.749 114 L CB -0.823 41.012 42.059 -0.374 0.000 0.901 114 L HN 0.504 nan 8.230 nan 0.000 0.433 115 G N -0.427 108.327 108.800 -0.077 0.000 2.422 115 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 115 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 115 G C 1.359 176.244 174.900 -0.026 0.000 1.146 115 G CA 0.442 45.516 45.100 -0.043 0.000 0.769 115 G HN 0.413 nan 8.290 nan 0.000 0.547 116 E N 0.137 120.324 120.200 -0.021 0.000 2.007 116 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 116 E C 2.709 179.307 176.600 -0.004 0.000 0.999 116 E CA 1.335 57.730 56.400 -0.008 0.000 0.811 116 E CB -0.392 29.309 29.700 0.001 0.000 0.762 116 E HN 0.262 nan 8.360 nan 0.000 0.450 117 V N 1.385 121.298 119.914 -0.001 0.000 2.490 117 V HA -0.203 3.917 4.120 -0.001 0.000 0.250 117 V C 2.367 178.463 176.094 0.003 0.000 1.061 117 V CA 1.864 64.168 62.300 0.007 0.000 1.064 117 V CB -1.175 30.659 31.823 0.018 0.000 0.670 117 V HN 0.440 nan 8.190 nan 0.000 0.461 118 G N -0.013 108.783 108.800 -0.006 0.000 2.476 118 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 118 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 118 G C 1.461 176.361 174.900 0.000 0.000 1.164 118 G CA 0.895 45.994 45.100 -0.002 0.000 0.768 118 G HN 0.500 nan 8.290 nan 0.000 0.560 119 E N 1.267 121.465 120.200 -0.004 0.000 2.038 119 E HA -0.020 4.329 4.350 -0.001 0.000 0.195 119 E C 2.242 178.842 176.600 -0.001 0.000 1.000 119 E CA 0.679 57.078 56.400 -0.003 0.000 0.803 119 E CB -0.944 28.753 29.700 -0.006 0.000 0.750 119 E HN 0.408 nan 8.360 nan 0.000 0.448 123 E N 1.399 121.602 120.200 0.004 0.000 2.058 123 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 123 E C 1.802 178.405 176.600 0.005 0.000 0.997 123 E CA 1.834 58.234 56.400 0.001 0.000 0.801 123 E CB -0.014 29.682 29.700 -0.006 0.000 0.746 123 E HN 0.322 nan 8.360 nan 0.000 0.450 124 L N 0.755 121.981 121.223 0.005 0.000 2.042 124 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 124 L C 2.760 179.663 176.870 0.056 0.000 1.076 124 L CA 1.099 55.946 54.840 0.012 0.000 0.749 124 L CB -0.556 41.509 42.059 0.010 0.000 0.893 124 L HN 0.169 nan 8.230 nan 0.000 0.432 125 S N -0.006 115.721 115.700 0.045 0.000 2.368 125 S HA -0.278 4.191 4.470 -0.001 0.000 0.226 125 S C 1.802 176.433 174.600 0.051 0.000 1.044 125 S CA 2.060 60.290 58.200 0.051 0.000 1.062 125 S CB -0.188 63.031 63.200 0.031 0.000 0.931 125 S HN 0.500 nan 8.310 nan 0.000 0.440 126 E N 0.134 120.354 120.200 0.034 0.000 2.031 126 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 126 E C 2.208 178.841 176.600 0.055 0.000 0.994 126 E CA 1.503 57.919 56.400 0.027 0.000 0.800 126 E CB -0.444 29.263 29.700 0.012 0.000 0.752 126 E HN 0.432 nan 8.360 nan 0.000 0.447 127 V N 1.728 121.685 119.914 0.072 0.000 2.439 127 V HA -0.307 3.812 4.120 -0.001 0.000 0.253 127 V C 2.300 178.553 176.094 0.266 0.000 1.074 127 V CA 2.052 64.427 62.300 0.124 0.000 1.076 127 V CB -0.530 31.317 31.823 0.040 0.000 0.664 127 V HN 0.166 nan 8.190 nan 0.000 0.461 128 K N 0.987 121.529 120.400 0.236 0.000 2.007 128 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 128 K C 1.663 178.275 176.600 0.019 0.000 1.047 128 K CA 1.922 58.293 56.287 0.139 0.000 0.937 128 K CB -0.580 31.991 32.500 0.120 0.000 0.718 128 K HN 0.498 nan 8.250 nan 0.000 0.438 129 D N -0.227 120.193 120.400 0.032 0.000 2.172 129 D HA -0.169 4.470 4.640 -0.001 0.000 0.196 129 D C 1.675 177.974 176.300 -0.001 0.000 0.999 129 D CA 1.683 55.682 54.000 -0.002 0.000 0.856 129 D CB -0.074 40.703 40.800 -0.037 0.000 0.934 129 D HN 0.157 nan 8.370 nan 0.000 0.453 130 S N 0.157 115.868 115.700 0.019 0.000 2.354 130 S HA -0.163 4.306 4.470 -0.001 0.000 0.219 130 S C 1.805 176.408 174.600 0.006 0.000 1.035 130 S CA 0.612 58.826 58.200 0.023 0.000 1.037 130 S CB -0.511 62.721 63.200 0.053 0.000 0.956 130 S HN 0.209 nan 8.310 nan 0.000 0.428 131 L N 2.640 123.850 121.223 -0.021 0.000 1.997 131 L HA -0.227 4.112 4.340 -0.001 0.000 0.216 131 L C 1.616 178.433 176.870 -0.088 0.000 1.074 131 L CA 2.089 56.855 54.840 -0.123 0.000 0.763 131 L CB -1.163 40.623 42.059 -0.455 0.000 0.890 131 L HN 0.131 nan 8.230 nan 0.000 0.434 132 D N -0.302 120.055 120.400 -0.072 0.000 2.092 132 D HA -0.216 4.424 4.640 -0.001 0.000 0.193 132 D C 2.321 178.641 176.300 0.033 0.000 0.994 132 D CA 2.170 56.168 54.000 -0.003 0.000 0.828 132 D CB -0.260 40.594 40.800 0.089 0.000 0.963 132 D HN 0.492 nan 8.370 nan 0.000 0.450 133 I N 0.940 121.526 120.570 0.026 0.000 2.179 133 I HA -0.227 3.943 4.170 -0.001 0.000 0.242 133 I C 2.375 178.512 176.117 0.033 0.000 1.088 133 I CA 1.107 62.423 61.300 0.028 0.000 1.357 133 I CB -0.246 37.761 38.000 0.010 0.000 1.051 133 I HN 0.021 nan 8.210 nan 0.000 0.409 134 E N 0.437 120.654 120.200 0.028 0.000 2.058 134 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 134 E C 2.351 178.989 176.600 0.063 0.000 0.997 134 E CA 1.589 58.012 56.400 0.038 0.000 0.801 134 E CB -0.061 29.657 29.700 0.031 0.000 0.746 134 E HN 0.297 nan 8.360 nan 0.000 0.450 135 V N 1.542 121.496 119.914 0.066 0.000 2.343 135 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 135 V C 2.316 178.505 176.094 0.158 0.000 1.051 135 V CA 1.938 64.314 62.300 0.128 0.000 1.036 135 V CB -0.482 31.415 31.823 0.124 0.000 0.654 135 V HN 0.159 nan 8.190 nan 0.000 0.451 136 K N 0.624 121.085 120.400 0.100 0.000 1.978 136 K HA -0.215 4.105 4.320 -0.001 0.000 0.214 136 K C 2.206 178.844 176.600 0.062 0.000 1.049 136 K CA 1.924 58.257 56.287 0.075 0.000 0.939 136 K CB -0.556 31.979 32.500 0.058 0.000 0.721 136 K HN 0.512 nan 8.250 nan 0.000 0.441 137 Q N -0.137 119.696 119.800 0.056 0.000 2.050 137 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 137 Q C 1.612 177.646 176.000 0.058 0.000 0.980 137 Q CA 1.895 57.724 55.803 0.045 0.000 0.840 137 Q CB -0.186 28.574 28.738 0.036 0.000 0.898 137 Q HN 0.550 nan 8.270 nan 0.000 0.424 138 N N -1.307 117.446 118.700 0.087 0.000 2.336 138 N HA 0.024 4.763 4.740 -0.001 0.000 0.189 138 N C 0.654 176.283 175.510 0.198 0.000 1.113 138 N CA 0.055 53.171 53.050 0.109 0.000 0.858 138 N CB 0.367 38.909 38.487 0.092 0.000 0.970 138 N HN 0.087 nan 8.380 nan 0.000 0.471 139 F N 0.389 120.345 119.950 0.010 0.000 2.334 139 F HA 0.380 4.906 4.527 -0.001 0.000 0.269 139 F C 1.527 177.331 175.800 0.007 0.000 0.879 139 F CA -0.242 57.763 58.000 0.008 0.000 1.102 139 F CB -0.097 38.909 39.000 0.010 0.000 1.032 139 F HN -0.227 nan 8.300 nan 0.000 0.782 140 I N 0.856 121.369 120.570 -0.096 0.000 2.133 140 I HA -0.237 3.932 4.170 -0.001 0.000 0.238 140 I C 1.874 177.898 176.117 -0.156 0.000 1.074 140 I CA 1.662 62.840 61.300 -0.203 0.000 1.342 140 I CB -0.425 37.545 38.000 -0.050 0.000 1.053 140 I HN 0.089 nan 8.210 nan 0.000 0.404 141 D N 0.724 121.085 120.400 -0.065 0.000 2.116 141 D HA -0.147 4.493 4.640 -0.001 0.000 0.193 141 D C -0.408 175.859 176.300 -0.056 0.000 0.998 141 D CA 1.596 55.568 54.000 -0.045 0.000 0.836 141 D CB -1.767 39.027 40.800 -0.011 0.000 0.951 141 D HN 0.252 nan 8.370 nan 0.000 0.449 142 P HA -0.115 nan 4.420 nan 0.000 0.213 142 P C 1.939 179.190 177.300 -0.082 0.000 1.170 142 P CA 0.814 63.886 63.100 -0.048 0.000 0.902 142 P CB -0.048 31.639 31.700 -0.022 0.000 0.789 143 L N -1.144 119.976 121.223 -0.170 0.000 1.990 143 L HA -0.275 4.064 4.340 -0.001 0.000 0.213 143 L C 2.755 179.569 176.870 -0.094 0.000 1.072 143 L CA 1.667 56.399 54.840 -0.179 0.000 0.755 143 L CB -1.025 40.822 42.059 -0.353 0.000 0.889 143 L HN -0.005 nan 8.230 nan 0.000 0.432 144 Q N 0.773 120.511 119.800 -0.105 0.000 2.077 144 Q HA -0.283 4.057 4.340 -0.001 0.000 0.206 144 Q C 1.809 177.816 176.000 0.011 0.000 0.989 144 Q CA 2.500 58.269 55.803 -0.057 0.000 0.853 144 Q CB -0.405 28.292 28.738 -0.068 0.000 0.907 144 Q HN 0.446 nan 8.270 nan 0.000 0.418 145 N N -0.884 117.812 118.700 -0.006 0.000 2.120 145 N HA -0.174 4.566 4.740 -0.001 0.000 0.188 145 N C 1.530 177.051 175.510 0.018 0.000 1.024 145 N CA 1.317 54.373 53.050 0.009 0.000 0.852 145 N CB -0.395 38.090 38.487 -0.003 0.000 1.003 145 N HN 0.357 nan 8.380 nan 0.000 0.424 146 L N 0.162 121.389 121.223 0.007 0.000 2.127 146 L HA -0.167 4.172 4.340 -0.001 0.000 0.211 146 L C 2.257 179.140 176.870 0.023 0.000 1.089 146 L CA 1.779 56.620 54.840 0.002 0.000 0.757 146 L CB -0.914 41.136 42.059 -0.014 0.000 0.899 146 L HN 0.434 nan 8.230 nan 0.000 0.434 147 H N -0.786 118.257 119.070 -0.045 0.000 2.372 147 H HA -0.070 4.486 4.556 -0.001 0.000 0.301 147 H C 1.273 176.588 175.328 -0.022 0.000 1.065 147 H CA 1.661 57.688 56.048 -0.035 0.000 1.364 147 H CB 0.208 29.945 29.762 -0.042 0.000 1.406 147 H HN 0.405 nan 8.280 nan 0.000 0.521 148 D N 0.261 120.743 120.400 0.138 0.000 2.234 148 D HA -0.051 4.589 4.640 -0.001 0.000 0.205 148 D C 1.885 178.188 176.300 0.004 0.000 0.962 148 D CA 0.620 54.666 54.000 0.077 0.000 0.855 148 D CB 0.440 41.298 40.800 0.096 0.000 0.951 148 D HN 0.208 nan 8.370 nan 0.000 0.500 149 K N 0.816 121.216 120.400 -0.000 0.000 2.564 149 K HA 0.031 4.350 4.320 -0.001 0.000 0.204 149 K C 1.417 178.002 176.600 -0.024 0.000 1.073 149 K CA 0.442 56.725 56.287 -0.007 0.000 1.137 149 K CB -0.345 32.154 32.500 -0.002 0.000 1.490 149 K HN -0.265 nan 8.250 nan 0.000 0.466 150 D N 0.794 121.176 120.400 -0.030 0.000 2.204 150 D HA -0.245 4.395 4.640 -0.001 0.000 0.189 150 D C 1.971 178.229 176.300 -0.070 0.000 1.006 150 D CA 1.886 55.858 54.000 -0.047 0.000 0.855 150 D CB -0.160 40.611 40.800 -0.048 0.000 0.946 150 D HN 0.175 nan 8.370 nan 0.000 0.448 151 L N 0.302 121.471 121.223 -0.089 0.000 2.027 151 L HA -0.135 4.205 4.340 -0.001 0.000 0.206 151 L C 2.827 179.624 176.870 -0.122 0.000 1.074 151 L CA 0.829 55.596 54.840 -0.122 0.000 0.745 151 L CB -0.389 41.568 42.059 -0.170 0.000 0.898 151 L HN -0.022 nan 8.230 nan 0.000 0.433 152 R N 0.399 120.812 120.500 -0.146 0.000 2.096 152 R HA -0.253 4.087 4.340 -0.001 0.000 0.240 152 R C 2.200 178.515 176.300 0.024 0.000 1.139 152 R CA 2.021 58.066 56.100 -0.091 0.000 0.952 152 R CB -0.211 30.042 30.300 -0.078 0.000 0.854 152 R HN 0.367 nan 8.270 nan 0.000 0.436 153 E N 0.401 120.626 120.200 0.042 0.000 2.035 153 E HA -0.256 4.093 4.350 -0.001 0.000 0.204 153 E C 2.043 178.769 176.600 0.209 0.000 1.025 153 E CA 2.151 58.643 56.400 0.153 0.000 0.835 153 E CB -0.224 29.515 29.700 0.065 0.000 0.764 153 E HN 0.417 nan 8.360 nan 0.000 0.457 154 I N 0.887 121.447 120.570 -0.016 0.000 2.145 154 I HA -0.385 3.785 4.170 -0.001 0.000 0.244 154 I C 2.934 179.099 176.117 0.079 0.000 1.075 154 I CA 1.809 63.071 61.300 -0.063 0.000 1.332 154 I CB -0.531 37.404 38.000 -0.108 0.000 1.033 154 I HN 0.380 nan 8.210 nan 0.000 0.410 155 Q N 0.589 120.426 119.800 0.061 0.000 2.062 155 Q HA -0.334 4.006 4.340 -0.001 0.000 0.209 155 Q C 2.316 178.408 176.000 0.153 0.000 0.996 155 Q CA 2.304 58.152 55.803 0.074 0.000 0.859 155 Q CB -0.406 28.351 28.738 0.031 0.000 0.920 155 Q HN 0.629 nan 8.270 nan 0.000 0.415 156 H N -1.184 117.938 119.070 0.086 0.000 2.252 156 H HA -0.231 4.325 4.556 -0.001 0.000 0.292 156 H C 1.975 177.345 175.328 0.070 0.000 1.082 156 H CA 2.097 58.185 56.048 0.067 0.000 1.229 156 H CB -0.164 29.632 29.762 0.058 0.000 1.353 156 H HN 0.492 nan 8.280 nan 0.000 0.488 157 H N 0.332 119.302 119.070 -0.167 0.000 2.292 157 H HA -0.199 4.357 4.556 -0.001 0.000 0.292 157 H C 2.741 178.006 175.328 -0.104 0.000 1.100 157 H CA 1.892 57.816 56.048 -0.207 0.000 1.238 157 H CB -0.554 29.154 29.762 -0.090 0.000 1.355 157 H HN 0.297 nan 8.280 nan 0.000 0.484 158 L N -0.007 121.292 121.223 0.125 0.000 2.012 158 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 158 L C 2.539 179.450 176.870 0.069 0.000 1.073 158 L CA 1.854 56.764 54.840 0.115 0.000 0.748 158 L CB -0.439 41.690 42.059 0.117 0.000 0.891 158 L HN 0.232 nan 8.230 nan 0.000 0.431 159 K N 0.543 120.977 120.400 0.057 0.000 2.032 159 K HA -0.220 4.099 4.320 -0.001 0.000 0.209 159 K C 2.119 178.730 176.600 0.018 0.000 1.048 159 K CA 1.551 57.871 56.287 0.055 0.000 0.927 159 K CB 0.007 32.560 32.500 0.089 0.000 0.712 159 K HN 0.135 nan 8.250 nan 0.000 0.441 160 K N 0.285 120.647 120.400 -0.063 0.000 2.032 160 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 160 K C 2.151 178.724 176.600 -0.045 0.000 1.048 160 K CA 1.510 57.738 56.287 -0.099 0.000 0.927 160 K CB -0.366 31.967 32.500 -0.279 0.000 0.712 160 K HN 0.142 nan 8.250 nan 0.000 0.441 161 L N 2.038 123.235 121.223 -0.044 0.000 2.012 161 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 161 L C 2.349 179.254 176.870 0.058 0.000 1.073 161 L CA 1.953 56.771 54.840 -0.037 0.000 0.748 161 L CB -0.575 41.461 42.059 -0.039 0.000 0.891 161 L HN 0.137 nan 8.230 nan 0.000 0.431 162 E N -0.336 119.908 120.200 0.073 0.000 2.033 162 E HA -0.168 4.181 4.350 -0.001 0.000 0.199 162 E C 2.138 178.803 176.600 0.109 0.000 1.011 162 E CA 1.855 58.316 56.400 0.101 0.000 0.815 162 E CB -1.118 28.630 29.700 0.080 0.000 0.755 162 E HN 0.490 nan 8.360 nan 0.000 0.451 163 G N 0.670 109.517 108.800 0.078 0.000 2.529 163 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.219 163 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.219 163 G C 1.691 176.658 174.900 0.111 0.000 1.177 163 G CA 1.099 46.243 45.100 0.073 0.000 0.773 163 G HN 0.132 nan 8.290 nan 0.000 0.573 164 R N 0.174 120.750 120.500 0.126 0.000 2.105 164 R HA -0.035 4.304 4.340 -0.001 0.000 0.239 164 R C 2.500 178.992 176.300 0.320 0.000 1.135 164 R CA 1.247 57.462 56.100 0.192 0.000 0.967 164 R CB -0.713 29.676 30.300 0.149 0.000 0.861 164 R HN 0.473 nan 8.270 nan 0.000 0.442 165 R N 0.700 121.415 120.500 0.359 0.000 2.070 165 R HA -0.057 4.283 4.340 -0.001 0.000 0.233 165 R C 2.407 178.811 176.300 0.172 0.000 1.137 165 R CA 1.193 57.474 56.100 0.302 0.000 0.945 165 R CB -0.277 30.206 30.300 0.305 0.000 0.845 165 R HN 0.121 nan 8.270 nan 0.000 0.430 166 L N 0.695 122.003 121.223 0.142 0.000 1.955 166 L HA -0.242 4.097 4.340 -0.001 0.000 0.213 166 L C 2.415 179.363 176.870 0.130 0.000 1.072 166 L CA 1.830 56.732 54.840 0.103 0.000 0.755 166 L CB -0.876 41.224 42.059 0.068 0.000 0.888 166 L HN 0.320 nan 8.230 nan 0.000 0.432 167 D N -0.126 120.357 120.400 0.138 0.000 2.157 167 D HA -0.306 4.334 4.640 -0.001 0.000 0.191 167 D C 1.963 178.396 176.300 0.223 0.000 1.004 167 D CA 1.617 55.720 54.000 0.171 0.000 0.854 167 D CB -0.169 40.721 40.800 0.150 0.000 0.936 167 D HN 0.239 nan 8.370 nan 0.000 0.446 168 F N 1.314 121.299 119.950 0.058 0.000 2.075 168 F HA -0.159 4.367 4.527 -0.001 0.000 0.297 168 F C 2.040 177.822 175.800 -0.029 0.000 1.113 168 F CA 1.917 59.912 58.000 -0.008 0.000 1.218 168 F CB -0.556 38.378 39.000 -0.110 0.000 0.984 168 F HN -0.092 nan 8.300 nan 0.000 0.472 169 D N -0.619 119.707 120.400 -0.122 0.000 2.116 169 D HA -0.288 4.351 4.640 -0.001 0.000 0.193 169 D C 2.023 178.211 176.300 -0.187 0.000 0.998 169 D CA 1.998 55.867 54.000 -0.217 0.000 0.836 169 D CB -0.962 39.815 40.800 -0.039 0.000 0.951 169 D HN 0.469 nan 8.370 nan 0.000 0.449 170 Y N 2.177 122.381 120.300 -0.160 0.000 2.036 170 Y HA -0.228 4.321 4.550 -0.001 0.000 0.273 170 Y C 2.140 177.943 175.900 -0.162 0.000 1.135 170 Y CA 1.845 59.871 58.100 -0.123 0.000 1.106 170 Y CB -0.301 38.120 38.460 -0.064 0.000 0.976 170 Y HN -0.184 nan 8.280 nan 0.000 0.483 171 K N 0.368 120.568 120.400 -0.334 0.000 2.218 171 K HA -0.237 4.082 4.320 -0.001 0.000 0.205 171 K C 2.188 178.521 176.600 -0.445 0.000 1.046 171 K CA 1.693 57.718 56.287 -0.435 0.000 0.933 171 K CB -0.201 32.223 32.500 -0.127 0.000 0.728 171 K HN 0.365 nan 8.250 nan 0.000 0.454 172 K N 1.890 121.964 120.400 -0.544 0.000 2.001 172 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 172 K C 2.180 178.563 176.600 -0.361 0.000 1.048 172 K CA 1.401 57.355 56.287 -0.555 0.000 0.932 172 K CB -0.013 32.000 32.500 -0.812 0.000 0.715 172 K HN -0.052 nan 8.250 nan 0.000 0.437 173 K N 1.253 121.456 120.400 -0.329 0.000 2.107 173 K HA -0.212 4.107 4.320 -0.001 0.000 0.211 173 K C 0.770 177.230 176.600 -0.234 0.000 1.049 173 K CA 1.939 58.083 56.287 -0.238 0.000 0.927 173 K CB -0.132 32.250 32.500 -0.196 0.000 0.714 173 K HN 0.227 nan 8.250 nan 0.000 0.452 174 R N 0.834 121.144 120.500 -0.317 0.000 4.048 174 R HA 0.103 4.443 4.340 -0.001 0.000 0.290 174 R C 1.167 177.336 176.300 -0.218 0.000 1.519 174 R CA -0.263 55.680 56.100 -0.260 0.000 1.446 174 R CB 0.384 30.488 30.300 -0.327 0.000 1.455 174 R HN 0.245 nan 8.270 nan 0.000 0.706 175 Q N 1.208 120.899 119.800 -0.183 0.000 1.990 175 Q HA -0.100 4.240 4.340 -0.001 0.000 0.200 175 Q C 1.863 177.804 176.000 -0.099 0.000 0.980 175 Q CA 2.072 57.790 55.803 -0.142 0.000 0.832 175 Q CB -0.297 28.366 28.738 -0.125 0.000 0.897 175 Q HN 0.682 nan 8.270 nan 0.000 0.427 176 G N 0.941 109.691 108.800 -0.084 0.000 2.450 176 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.220 176 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.220 176 G C 1.352 176.217 174.900 -0.059 0.000 1.130 176 G CA 0.817 45.880 45.100 -0.061 0.000 0.760 176 G HN 0.211 nan 8.290 nan 0.000 0.557 177 K N -0.191 120.164 120.400 -0.074 0.000 2.025 177 K HA 0.049 4.369 4.320 -0.001 0.000 0.207 177 K C 0.993 177.558 176.600 -0.059 0.000 1.049 177 K CA 0.013 56.261 56.287 -0.066 0.000 0.933 177 K CB -0.433 32.018 32.500 -0.081 0.000 0.714 177 K HN 0.374 nan 8.250 nan 0.000 0.438 178 I N 3.077 123.600 120.570 -0.077 0.000 2.532 178 I HA 0.108 4.277 4.170 -0.001 0.000 0.292 178 I C -2.271 173.822 176.117 -0.040 0.000 1.014 178 I CA -2.850 58.414 61.300 -0.059 0.000 1.340 178 I CB 0.880 38.830 38.000 -0.083 0.000 1.422 178 I HN -0.007 nan 8.210 nan 0.000 0.528 179 P HA 0.032 nan 4.420 nan 0.000 0.268 179 P C -0.236 177.060 177.300 -0.008 0.000 1.205 179 P CA 0.024 63.118 63.100 -0.011 0.000 0.771 179 P CB 0.628 32.327 31.700 -0.002 0.000 0.858 180 D N 1.894 122.291 120.400 -0.005 0.000 2.116 180 D HA -0.216 4.423 4.640 -0.001 0.000 0.193 180 D C 1.609 177.919 176.300 0.016 0.000 0.998 180 D CA 1.639 55.642 54.000 0.003 0.000 0.836 180 D CB -0.229 40.573 40.800 0.004 0.000 0.951 180 D HN 0.516 nan 8.370 nan 0.000 0.449 181 E N 1.303 121.512 120.200 0.016 0.000 2.086 181 E HA -0.251 4.099 4.350 -0.001 0.000 0.200 181 E C 1.892 178.512 176.600 0.032 0.000 1.012 181 E CA 1.834 58.248 56.400 0.022 0.000 0.812 181 E CB -0.261 29.449 29.700 0.017 0.000 0.743 181 E HN 0.379 nan 8.360 nan 0.000 0.453 182 E N -0.818 119.399 120.200 0.028 0.000 2.085 182 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 182 E C 2.032 178.667 176.600 0.058 0.000 0.994 182 E CA 1.338 57.761 56.400 0.038 0.000 0.801 182 E CB -0.331 29.384 29.700 0.026 0.000 0.743 182 E HN 0.328 nan 8.360 nan 0.000 0.453 183 L N 1.082 122.333 121.223 0.046 0.000 2.056 183 L HA -0.058 4.282 4.340 -0.001 0.000 0.207 183 L C 2.473 179.434 176.870 0.151 0.000 1.078 183 L CA 1.754 56.640 54.840 0.078 0.000 0.749 183 L CB -0.538 41.534 42.059 0.021 0.000 0.901 183 L HN 0.070 nan 8.230 nan 0.000 0.433 184 R N -0.761 119.798 120.500 0.098 0.000 2.082 184 R HA -0.227 4.112 4.340 -0.001 0.000 0.234 184 R C 2.255 178.606 176.300 0.085 0.000 1.136 184 R CA 2.217 58.369 56.100 0.087 0.000 0.935 184 R CB -0.310 30.020 30.300 0.050 0.000 0.842 184 R HN 0.526 nan 8.270 nan 0.000 0.430 185 Q N -0.207 119.637 119.800 0.074 0.000 2.112 185 Q HA -0.205 4.135 4.340 -0.001 0.000 0.206 185 Q C 2.192 178.251 176.000 0.098 0.000 0.987 185 Q CA 1.853 57.696 55.803 0.067 0.000 0.858 185 Q CB -0.298 28.475 28.738 0.058 0.000 0.905 185 Q HN 0.481 nan 8.270 nan 0.000 0.420 186 A N 0.966 123.879 122.820 0.155 0.000 1.903 186 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 186 A C 2.071 179.783 177.584 0.213 0.000 1.191 186 A CA 1.670 53.858 52.037 0.252 0.000 0.638 186 A CB -0.736 18.487 19.000 0.372 0.000 0.823 186 A HN 0.354 nan 8.150 nan 0.000 0.451 187 L N -0.255 121.029 121.223 0.102 0.000 2.005 187 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 187 L C 2.269 179.093 176.870 -0.076 0.000 1.072 187 L CA 2.379 57.044 54.840 -0.292 0.000 0.744 187 L CB -0.817 41.072 42.059 -0.283 0.000 0.895 187 L HN 0.534 nan 8.230 nan 0.000 0.433 188 E N -0.510 119.684 120.200 -0.011 0.000 2.065 188 E HA -0.278 4.071 4.350 -0.001 0.000 0.201 188 E C 2.101 178.704 176.600 0.006 0.000 1.016 188 E CA 1.505 57.904 56.400 -0.001 0.000 0.818 188 E CB -0.106 29.600 29.700 0.009 0.000 0.749 188 E HN 0.311 nan 8.360 nan 0.000 0.453 189 K N 0.335 120.754 120.400 0.032 0.000 2.074 189 K HA -0.195 4.125 4.320 -0.001 0.000 0.209 189 K C 1.960 178.571 176.600 0.019 0.000 1.048 189 K CA 1.098 57.403 56.287 0.030 0.000 0.926 189 K CB -0.721 31.817 32.500 0.063 0.000 0.713 189 K HN 0.163 nan 8.250 nan 0.000 0.444 190 F N 2.831 122.717 119.950 -0.107 0.000 2.031 190 F HA -0.224 4.303 4.527 -0.001 0.000 0.295 190 F C 1.869 177.584 175.800 -0.142 0.000 1.133 190 F CA 1.769 59.683 58.000 -0.144 0.000 1.188 190 F CB -0.355 38.482 39.000 -0.272 0.000 0.974 190 F HN 0.033 nan 8.300 nan 0.000 0.473 191 D N 0.419 120.749 120.400 -0.117 0.000 2.106 191 D HA -0.278 4.361 4.640 -0.001 0.000 0.191 191 D C 2.187 178.353 176.300 -0.224 0.000 0.997 191 D CA 1.835 55.715 54.000 -0.202 0.000 0.834 191 D CB -0.770 39.999 40.800 -0.050 0.000 0.956 191 D HN 0.569 nan 8.370 nan 0.000 0.448 192 E N 0.453 120.573 120.200 -0.134 0.000 2.086 192 E HA -0.236 4.114 4.350 -0.001 0.000 0.200 192 E C 2.047 178.566 176.600 -0.135 0.000 1.012 192 E CA 1.603 57.941 56.400 -0.103 0.000 0.812 192 E CB -0.077 29.585 29.700 -0.063 0.000 0.743 192 E HN 0.065 nan 8.360 nan 0.000 0.453 193 S N 0.151 115.738 115.700 -0.189 0.000 2.356 193 S HA -0.221 4.248 4.470 -0.001 0.000 0.223 193 S C 1.986 176.462 174.600 -0.206 0.000 1.032 193 S CA 1.787 59.871 58.200 -0.194 0.000 1.005 193 S CB -0.294 62.779 63.200 -0.213 0.000 0.867 193 S HN 0.299 nan 8.310 nan 0.000 0.449 194 K N 0.665 120.828 120.400 -0.395 0.000 2.020 194 K HA -0.191 4.129 4.320 -0.001 0.000 0.212 194 K C 2.166 178.737 176.600 -0.049 0.000 1.050 194 K CA 1.886 57.986 56.287 -0.312 0.000 0.929 194 K CB -0.342 31.817 32.500 -0.568 0.000 0.714 194 K HN 0.487 nan 8.250 nan 0.000 0.443 195 E N 0.464 120.613 120.200 -0.085 0.000 2.033 195 E HA -0.240 4.109 4.350 -0.001 0.000 0.199 195 E C 2.099 178.709 176.600 0.015 0.000 1.011 195 E CA 1.997 58.381 56.400 -0.027 0.000 0.815 195 E CB -0.262 29.409 29.700 -0.048 0.000 0.755 195 E HN 0.393 nan 8.360 nan 0.000 0.451 196 I N 0.998 121.584 120.570 0.026 0.000 2.145 196 I HA -0.348 3.822 4.170 -0.001 0.000 0.244 196 I C 2.650 178.855 176.117 0.145 0.000 1.075 196 I CA 1.271 62.636 61.300 0.108 0.000 1.332 196 I CB -0.615 37.471 38.000 0.142 0.000 1.033 196 I HN 0.108 nan 8.210 nan 0.000 0.410 197 A N 0.662 123.576 122.820 0.157 0.000 1.865 197 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 197 A C 2.255 179.851 177.584 0.021 0.000 1.191 197 A CA 1.969 54.084 52.037 0.128 0.000 0.623 197 A CB -0.744 18.411 19.000 0.258 0.000 0.826 197 A HN 0.480 nan 8.150 nan 0.000 0.444 198 E N -0.582 119.668 120.200 0.084 0.000 2.070 198 E HA -0.196 4.154 4.350 -0.001 0.000 0.197 198 E C 2.358 178.959 176.600 0.001 0.000 1.004 198 E CA 1.400 57.803 56.400 0.005 0.000 0.805 198 E CB -0.245 29.495 29.700 0.066 0.000 0.744 198 E HN 0.607 nan 8.360 nan 0.000 0.451 199 S N 1.019 116.717 115.700 -0.002 0.000 2.351 199 S HA -0.141 4.328 4.470 -0.001 0.000 0.220 199 S C 1.327 175.943 174.600 0.027 0.000 1.035 199 S CA 1.157 59.367 58.200 0.017 0.000 1.031 199 S CB -0.339 62.861 63.200 -0.000 0.000 0.928 199 S HN 0.362 nan 8.310 nan 0.000 0.433 203 N N 1.991 120.739 118.700 0.080 0.000 2.120 203 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 203 N C 1.888 177.308 175.510 -0.150 0.000 1.024 203 N CA 1.920 54.937 53.050 -0.055 0.000 0.852 203 N CB -0.243 38.278 38.487 0.056 0.000 1.003 203 N HN 0.481 nan 8.380 nan 0.000 0.424 204 L N 1.122 122.274 121.223 -0.119 0.000 2.056 204 L HA -0.059 4.281 4.340 -0.001 0.000 0.207 204 L C 2.140 178.922 176.870 -0.146 0.000 1.078 204 L CA 0.886 55.656 54.840 -0.116 0.000 0.749 204 L CB -0.139 41.861 42.059 -0.099 0.000 0.901 204 L HN 0.095 nan 8.230 nan 0.000 0.433 205 L N -0.635 120.479 121.223 -0.182 0.000 2.201 205 L HA -0.071 4.268 4.340 -0.001 0.000 0.212 205 L C 1.531 178.247 176.870 -0.256 0.000 1.105 205 L CA 0.221 54.947 54.840 -0.190 0.000 0.775 205 L CB -0.459 41.495 42.059 -0.175 0.000 0.913 205 L HN 0.274 nan 8.230 nan 0.000 0.440 209 I N 1.444 121.988 120.570 -0.042 0.000 2.454 209 I HA -0.122 4.047 4.170 -0.001 0.000 0.254 209 I C 1.696 177.806 176.117 -0.011 0.000 1.156 209 I CA 1.287 62.572 61.300 -0.025 0.000 1.433 209 I CB 0.074 38.059 38.000 -0.026 0.000 1.082 209 I HN 0.010 nan 8.210 nan 0.000 0.432 210 E N 0.196 120.387 120.200 -0.015 0.000 2.265 210 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 210 E C 1.913 178.524 176.600 0.017 0.000 0.996 210 E CA 0.715 57.114 56.400 -0.001 0.000 0.832 210 E CB 0.068 29.762 29.700 -0.010 0.000 0.756 210 E HN 0.614 nan 8.360 nan 0.000 0.491 211 Q N -0.018 119.791 119.800 0.015 0.000 2.137 211 Q HA -0.044 4.295 4.340 -0.001 0.000 0.198 211 Q C 2.446 178.484 176.000 0.064 0.000 0.960 211 Q CA 0.665 56.493 55.803 0.042 0.000 0.847 211 Q CB -0.480 28.273 28.738 0.025 0.000 0.915 211 Q HN 0.190 nan 8.270 nan 0.000 0.448 212 V N 1.424 121.357 119.914 0.032 0.000 2.332 212 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 212 V C 2.307 178.418 176.094 0.028 0.000 1.055 212 V CA 1.964 64.279 62.300 0.024 0.000 1.038 212 V CB -0.692 31.134 31.823 0.005 0.000 0.651 212 V HN 0.287 nan 8.190 nan 0.000 0.450 213 S N -0.659 115.058 115.700 0.028 0.000 2.359 213 S HA -0.320 4.150 4.470 -0.001 0.000 0.224 213 S C 1.993 176.626 174.600 0.056 0.000 1.035 213 S CA 1.816 60.034 58.200 0.030 0.000 1.018 213 S CB -0.364 62.851 63.200 0.025 0.000 0.876 213 S HN 0.656 nan 8.310 nan 0.000 0.448 214 Q N 0.472 120.331 119.800 0.098 0.000 2.124 214 Q HA -0.020 4.320 4.340 -0.001 0.000 0.202 214 Q C 2.184 178.312 176.000 0.214 0.000 0.977 214 Q CA 1.010 56.932 55.803 0.199 0.000 0.850 214 Q CB -0.312 28.566 28.738 0.233 0.000 0.901 214 Q HN 0.472 nan 8.270 nan 0.000 0.429 215 L N -0.263 121.034 121.223 0.123 0.000 1.994 215 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 215 L C 2.406 179.198 176.870 -0.131 0.000 1.071 215 L CA 1.106 55.916 54.840 -0.051 0.000 0.745 215 L CB -0.415 41.635 42.059 -0.014 0.000 0.892 215 L HN 0.175 nan 8.230 nan 0.000 0.431 216 S N -0.074 115.597 115.700 -0.048 0.000 2.387 216 S HA -0.240 4.229 4.470 -0.001 0.000 0.230 216 S C 2.159 176.729 174.600 -0.050 0.000 1.035 216 S CA 1.246 59.418 58.200 -0.046 0.000 1.014 216 S CB -0.388 62.803 63.200 -0.015 0.000 0.836 216 S HN 0.524 nan 8.310 nan 0.000 0.466 217 A N 1.407 124.216 122.820 -0.018 0.000 1.917 217 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 217 A C 2.125 179.677 177.584 -0.054 0.000 1.182 217 A CA 1.750 53.791 52.037 0.007 0.000 0.633 217 A CB -0.762 18.291 19.000 0.088 0.000 0.819 217 A HN 0.442 nan 8.150 nan 0.000 0.448 218 L N -0.072 121.024 121.223 -0.212 0.000 1.973 218 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 218 L C 2.341 179.091 176.870 -0.200 0.000 1.073 218 L CA 2.260 56.880 54.840 -0.366 0.000 0.746 218 L CB -0.870 40.593 42.059 -0.994 0.000 0.891 218 L HN 0.129 nan 8.230 nan 0.000 0.433 219 V N 0.025 119.823 119.914 -0.193 0.000 2.439 219 V HA -0.378 3.742 4.120 -0.001 0.000 0.253 219 V C 2.651 178.728 176.094 -0.029 0.000 1.074 219 V CA 2.165 64.408 62.300 -0.095 0.000 1.076 219 V CB -0.834 30.938 31.823 -0.084 0.000 0.664 219 V HN 0.684 nan 8.190 nan 0.000 0.461 220 Q N -0.333 119.448 119.800 -0.030 0.000 1.990 220 Q HA -0.188 4.152 4.340 -0.001 0.000 0.200 220 Q C 2.376 178.390 176.000 0.023 0.000 0.980 220 Q CA 1.886 57.691 55.803 0.003 0.000 0.832 220 Q CB -0.364 28.375 28.738 0.002 0.000 0.897 220 Q HN 0.609 nan 8.270 nan 0.000 0.427 221 A N 0.705 123.532 122.820 0.011 0.000 1.927 221 A HA -0.317 4.003 4.320 -0.001 0.000 0.220 221 A C 1.959 179.574 177.584 0.051 0.000 1.185 221 A CA 2.032 54.085 52.037 0.027 0.000 0.639 221 A CB -0.733 18.275 19.000 0.013 0.000 0.820 221 A HN 0.583 nan 8.150 nan 0.000 0.451 222 Q N -1.242 118.587 119.800 0.049 0.000 2.020 222 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 222 Q C 2.165 178.292 176.000 0.212 0.000 0.982 222 Q CA 1.369 57.241 55.803 0.115 0.000 0.838 222 Q CB -0.431 28.389 28.738 0.137 0.000 0.899 222 Q HN 0.567 nan 8.270 nan 0.000 0.423 223 L N 1.653 122.972 121.223 0.160 0.000 1.956 223 L HA -0.285 4.054 4.340 -0.001 0.000 0.216 223 L C 2.397 179.348 176.870 0.134 0.000 1.073 223 L CA 2.385 57.316 54.840 0.153 0.000 0.762 223 L CB -0.695 41.415 42.059 0.084 0.000 0.889 223 L HN 0.190 nan 8.230 nan 0.000 0.433 224 E N -1.323 118.936 120.200 0.098 0.000 2.136 224 E HA -0.361 3.988 4.350 -0.001 0.000 0.202 224 E C 2.115 178.769 176.600 0.090 0.000 1.019 224 E CA 2.267 58.714 56.400 0.077 0.000 0.819 224 E CB -0.772 28.968 29.700 0.067 0.000 0.739 224 E HN 0.654 nan 8.360 nan 0.000 0.458 225 Y N 0.297 120.580 120.300 -0.027 0.000 2.070 225 Y HA -0.234 4.316 4.550 -0.001 0.000 0.279 225 Y C 2.469 178.323 175.900 -0.077 0.000 1.134 225 Y CA 2.476 60.525 58.100 -0.085 0.000 1.113 225 Y CB -0.755 37.602 38.460 -0.171 0.000 0.981 225 Y HN 0.199 nan 8.280 nan 0.000 0.487 226 H N 0.556 119.575 119.070 -0.085 0.000 2.352 226 H HA -0.157 4.399 4.556 -0.001 0.000 0.299 226 H C 2.262 177.498 175.328 -0.153 0.000 1.097 226 H CA 1.876 57.803 56.048 -0.202 0.000 1.311 226 H CB -0.277 29.501 29.762 0.026 0.000 1.377 226 H HN 0.397 nan 8.280 nan 0.000 0.504 227 K N 0.611 121.044 120.400 0.054 0.000 2.009 227 K HA -0.226 4.094 4.320 -0.001 0.000 0.210 227 K C 2.326 178.906 176.600 -0.034 0.000 1.049 227 K CA 1.729 58.026 56.287 0.016 0.000 0.929 227 K CB 0.076 32.593 32.500 0.029 0.000 0.714 227 K HN 0.039 nan 8.250 nan 0.000 0.440 228 Q N 0.475 120.241 119.800 -0.057 0.000 2.181 228 Q HA -0.135 4.204 4.340 -0.001 0.000 0.205 228 Q C 1.584 177.510 176.000 -0.124 0.000 0.980 228 Q CA 1.911 57.670 55.803 -0.074 0.000 0.862 228 Q CB -0.326 28.377 28.738 -0.059 0.000 0.905 228 Q HN 0.426 nan 8.270 nan 0.000 0.429 229 A N -0.606 122.079 122.820 -0.224 0.000 1.845 229 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 229 A C 2.263 179.782 177.584 -0.109 0.000 1.195 229 A CA 1.661 53.555 52.037 -0.239 0.000 0.616 229 A CB -1.101 17.671 19.000 -0.379 0.000 0.832 229 A HN 0.256 nan 8.150 nan 0.000 0.443 230 V N 0.400 120.272 119.914 -0.070 0.000 2.363 230 V HA -0.361 3.759 4.120 -0.001 0.000 0.254 230 V C 2.809 178.884 176.094 -0.032 0.000 1.074 230 V CA 2.334 64.613 62.300 -0.035 0.000 1.069 230 V CB -0.877 30.934 31.823 -0.020 0.000 0.659 230 V HN 0.555 nan 8.190 nan 0.000 0.455 231 Q N -0.461 119.317 119.800 -0.037 0.000 2.002 231 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 231 Q C 2.288 178.272 176.000 -0.027 0.000 0.988 231 Q CA 2.142 57.928 55.803 -0.027 0.000 0.843 231 Q CB -0.504 28.218 28.738 -0.026 0.000 0.908 231 Q HN 0.623 nan 8.270 nan 0.000 0.420 232 I N 0.769 121.317 120.570 -0.036 0.000 2.118 232 I HA -0.340 3.830 4.170 -0.001 0.000 0.241 232 I C 2.491 178.595 176.117 -0.022 0.000 1.070 232 I CA 1.190 62.472 61.300 -0.030 0.000 1.327 232 I CB -0.606 37.371 38.000 -0.039 0.000 1.034 232 I HN 0.161 nan 8.210 nan 0.000 0.405 233 L N 0.141 121.349 121.223 -0.025 0.000 1.990 233 L HA -0.290 4.050 4.340 -0.001 0.000 0.213 233 L C 2.811 179.676 176.870 -0.009 0.000 1.072 233 L CA 1.752 56.584 54.840 -0.014 0.000 0.755 233 L CB -0.755 41.295 42.059 -0.014 0.000 0.889 233 L HN 0.353 nan 8.230 nan 0.000 0.432 234 Q N -0.687 119.107 119.800 -0.010 0.000 2.096 234 Q HA -0.305 4.034 4.340 -0.001 0.000 0.204 234 Q C 2.186 178.183 176.000 -0.005 0.000 0.982 234 Q CA 1.743 57.542 55.803 -0.007 0.000 0.850 234 Q CB -0.204 28.529 28.738 -0.008 0.000 0.901 234 Q HN 0.372 nan 8.270 nan 0.000 0.422 235 Q N 0.639 120.435 119.800 -0.007 0.000 2.112 235 Q HA -0.165 4.174 4.340 -0.001 0.000 0.206 235 Q C 1.829 177.828 176.000 -0.002 0.000 0.987 235 Q CA 1.625 57.425 55.803 -0.005 0.000 0.858 235 Q CB -0.377 28.357 28.738 -0.008 0.000 0.905 235 Q HN 0.267 nan 8.270 nan 0.000 0.420 236 V N -0.692 119.221 119.914 -0.001 0.000 2.649 236 V HA -0.139 3.981 4.120 -0.001 0.000 0.248 236 V C 1.759 177.857 176.094 0.006 0.000 1.054 236 V CA 1.972 64.274 62.300 0.003 0.000 1.073 236 V CB -0.407 31.418 31.823 0.004 0.000 0.699 236 V HN 0.514 nan 8.190 nan 0.000 0.463 237 T N 0.213 114.770 114.554 0.005 0.000 2.737 237 T HA -0.198 4.152 4.350 -0.001 0.000 0.269 237 T C 1.849 176.553 174.700 0.007 0.000 1.040 237 T CA 1.911 64.015 62.100 0.007 0.000 1.142 237 T CB -0.262 68.609 68.868 0.004 0.000 0.861 237 T HN 0.379 nan 8.240 nan 0.000 0.456 238 V N 1.437 121.354 119.914 0.005 0.000 2.343 238 V HA -0.147 3.973 4.120 -0.001 0.000 0.247 238 V C 2.585 178.684 176.094 0.007 0.000 1.051 238 V CA 1.686 63.989 62.300 0.005 0.000 1.036 238 V CB -0.576 31.248 31.823 0.002 0.000 0.654 238 V HN 0.257 nan 8.190 nan 0.000 0.451 239 R N 0.410 120.914 120.500 0.007 0.000 2.096 239 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 239 R C 2.011 178.319 176.300 0.014 0.000 1.127 239 R CA 1.735 57.840 56.100 0.009 0.000 0.968 239 R CB -0.668 29.636 30.300 0.008 0.000 0.861 239 R HN 0.498 nan 8.270 nan 0.000 0.440 240 L N 0.079 121.313 121.223 0.017 0.000 2.072 240 L HA -0.065 4.275 4.340 -0.001 0.000 0.205 240 L C 2.225 179.107 176.870 0.021 0.000 1.079 240 L CA 1.053 55.907 54.840 0.024 0.000 0.752 240 L CB -0.512 41.564 42.059 0.028 0.000 0.906 240 L HN 0.196 nan 8.230 nan 0.000 0.436 241 E N 0.322 120.531 120.200 0.015 0.000 2.118 241 E HA -0.293 4.056 4.350 -0.001 0.000 0.195 241 E C 1.910 178.517 176.600 0.011 0.000 0.992 241 E CA 1.165 57.572 56.400 0.012 0.000 0.804 241 E CB -0.151 29.554 29.700 0.008 0.000 0.741 241 E HN 0.504 nan 8.360 nan 0.000 0.458 242 E N 0.483 120.690 120.200 0.011 0.000 2.265 242 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 242 E C 1.973 178.581 176.600 0.013 0.000 0.996 242 E CA 0.712 57.119 56.400 0.010 0.000 0.832 242 E CB 0.226 29.932 29.700 0.009 0.000 0.756 242 E HN 0.126 nan 8.360 nan 0.000 0.491 243 R N -0.179 120.332 120.500 0.018 0.000 2.048 243 R HA 0.086 4.425 4.340 -0.001 0.000 0.221 243 R C 2.554 178.867 176.300 0.021 0.000 1.174 243 R CA 0.854 56.968 56.100 0.022 0.000 0.971 243 R CB -0.343 29.977 30.300 0.032 0.000 0.863 243 R HN 0.184 nan 8.270 nan 0.000 0.439 244 I N 1.032 121.615 120.570 0.021 0.000 2.185 244 I HA -0.355 3.814 4.170 -0.001 0.000 0.246 244 I C 2.828 178.952 176.117 0.011 0.000 1.088 244 I CA 1.471 62.780 61.300 0.016 0.000 1.347 244 I CB -0.381 37.628 38.000 0.014 0.000 1.041 244 I HN 0.217 nan 8.210 nan 0.000 0.415 245 R N 0.836 121.342 120.500 0.010 0.000 2.073 245 R HA -0.206 4.133 4.340 -0.001 0.000 0.234 245 R C 2.334 178.638 176.300 0.007 0.000 1.134 245 R CA 1.670 57.774 56.100 0.007 0.000 0.952 245 R CB -0.105 30.199 30.300 0.006 0.000 0.850 245 R HN 0.447 nan 8.270 nan 0.000 0.433 246 Q N -0.294 119.511 119.800 0.009 0.000 1.965 246 Q HA 0.048 4.387 4.340 -0.001 0.000 0.200 246 Q C 0.552 176.557 176.000 0.009 0.000 0.981 246 Q CA 1.077 56.885 55.803 0.009 0.000 0.834 246 Q CB 0.018 28.762 28.738 0.010 0.000 0.900 246 Q HN 0.477 nan 8.270 nan 0.000 0.426 247 A N 0.000 122.827 122.820 0.011 0.000 2.254 247 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 247 A CA 0.000 52.044 52.037 0.011 0.000 0.836 247 A CB 0.000 19.005 19.000 0.008 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486