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 1fzg_1_C DATA FIRST_RESID 102 DATA SEQUENCE THDSSIRYLQ EIYNSNNQKI VNLKEKVAQL EAQCQEPCKD TVQIHDITGK DATA SEQUENCE DcQDIANKGA KQSGLYFIKP LKANQQFLVY cEIDGSGNGW TVFQKRLDGS DATA SEQUENCE VDFKKNWIQY KEGFGHLSPT GTTEFWLGNE KIHLISTQSA IPYALRVELE DATA SEQUENCE DWNGRTSTAD YAMFKVGPEA DKYRLTYAYF AGGDAGDAFD GFDFGDDPSD DATA SEQUENCE KFFTSHNGMQ FSTWDNDNDK FEGNcAEQDG SGWWMNKcHA GHLNGVYYQG DATA SEQUENCE GTYSKASTPN GYDNGIIWAT WKTRWYSMKK TTMKIIPFNR LT 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 102 T HA 0.000 nan 4.350 nan 0.000 0.228 102 T C 0.000 174.734 174.700 0.057 0.000 1.109 102 T CA 0.000 62.117 62.100 0.029 0.000 1.349 102 T CB 0.000 68.881 68.868 0.021 0.000 0.612 103 H N 1.335 120.381 119.070 -0.040 0.000 2.605 103 H HA 0.216 4.772 4.556 -0.000 0.000 0.308 103 H C 1.372 176.644 175.328 -0.093 0.000 1.080 103 H CA -0.387 55.626 56.048 -0.058 0.000 1.119 103 H CB -0.134 29.600 29.762 -0.047 0.000 1.479 103 H HN 0.766 nan 8.280 nan 0.000 0.537 104 D N -0.869 119.566 120.400 0.057 0.000 2.218 104 D HA -0.173 4.467 4.640 -0.000 0.000 0.204 104 D C 1.582 177.821 176.300 -0.102 0.000 0.976 104 D CA 1.068 55.042 54.000 -0.044 0.000 0.853 104 D CB -0.089 40.689 40.800 -0.036 0.000 0.939 104 D HN 0.373 nan 8.370 nan 0.000 0.481 105 S N 0.982 116.653 115.700 -0.049 0.000 2.428 105 S HA -0.283 4.186 4.470 -0.000 0.000 0.240 105 S C 2.165 176.354 174.600 -0.684 0.000 1.036 105 S CA 1.871 59.955 58.200 -0.194 0.000 1.009 105 S CB -0.794 62.382 63.200 -0.041 0.000 0.803 105 S HN 0.527 nan 8.310 nan 0.000 0.486 106 S N 3.102 118.505 115.700 -0.495 0.000 2.336 106 S HA 0.025 4.495 4.470 -0.000 0.000 0.216 106 S C 1.728 176.064 174.600 -0.441 0.000 1.032 106 S CA 0.884 58.696 58.200 -0.646 0.000 0.973 106 S CB -1.037 61.686 63.200 -0.795 0.000 0.888 106 S HN 0.455 nan 8.310 nan 0.000 0.455 107 I N 3.475 123.867 120.570 -0.295 0.000 2.462 107 I HA -0.246 3.924 4.170 -0.000 0.000 0.259 107 I C 2.536 178.567 176.117 -0.144 0.000 1.156 107 I CA 1.188 62.381 61.300 -0.180 0.000 1.417 107 I CB -0.824 37.096 38.000 -0.133 0.000 1.088 107 I HN 0.290 nan 8.210 nan 0.000 0.442 108 R N 0.113 120.483 120.500 -0.216 0.000 2.070 108 R HA -0.127 4.213 4.340 -0.000 0.000 0.227 108 R C 2.302 178.612 176.300 0.017 0.000 1.147 108 R CA 1.667 57.699 56.100 -0.113 0.000 0.924 108 R CB -1.077 29.161 30.300 -0.104 0.000 0.827 108 R HN 0.297 nan 8.270 nan 0.000 0.431 109 Y N 1.257 121.564 120.300 0.012 0.000 2.403 109 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 109 Y C 2.123 178.035 175.900 0.019 0.000 1.143 109 Y CA 0.086 58.197 58.100 0.018 0.000 1.257 109 Y CB -0.776 37.697 38.460 0.022 0.000 0.984 109 Y HN -0.029 nan 8.280 nan 0.000 0.550 110 L N 0.099 121.372 121.223 0.083 0.000 2.007 110 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 110 L C 2.634 179.558 176.870 0.091 0.000 1.073 110 L CA 1.595 56.474 54.840 0.064 0.000 0.744 110 L CB -1.505 40.551 42.059 -0.006 0.000 0.898 110 L HN 0.228 nan 8.230 nan 0.000 0.435 111 Q N -0.445 119.387 119.800 0.055 0.000 2.152 111 Q HA -0.257 4.083 4.340 -0.000 0.000 0.206 111 Q C 2.010 178.101 176.000 0.151 0.000 0.985 111 Q CA 1.864 57.720 55.803 0.088 0.000 0.863 111 Q CB 0.074 28.831 28.738 0.032 0.000 0.904 111 Q HN 0.568 nan 8.270 nan 0.000 0.422 112 E N -0.165 120.113 120.200 0.130 0.000 2.023 112 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 112 E C 1.975 178.642 176.600 0.111 0.000 1.003 112 E CA 1.418 57.890 56.400 0.121 0.000 0.809 112 E CB -0.135 29.645 29.700 0.134 0.000 0.755 112 E HN 0.312 nan 8.360 nan 0.000 0.449 113 I N 0.510 121.152 120.570 0.120 0.000 2.142 113 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 113 I C 2.382 178.561 176.117 0.104 0.000 1.078 113 I CA 1.298 62.654 61.300 0.095 0.000 1.343 113 I CB -1.030 37.026 38.000 0.094 0.000 1.046 113 I HN 0.169 nan 8.210 nan 0.000 0.405 114 Y N 2.023 122.334 120.300 0.019 0.000 2.114 114 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 114 Y C 2.402 178.309 175.900 0.011 0.000 1.165 114 Y CA 2.022 60.129 58.100 0.012 0.000 1.148 114 Y CB -0.518 37.946 38.460 0.008 0.000 0.972 114 Y HN 0.213 nan 8.280 nan 0.000 0.504 115 N N -0.002 118.762 118.700 0.108 0.000 2.244 115 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 115 N C 2.157 177.617 175.510 -0.084 0.000 1.016 115 N CA 1.444 54.480 53.050 -0.024 0.000 0.866 115 N CB -0.568 37.968 38.487 0.081 0.000 0.980 115 N HN 0.614 nan 8.380 nan 0.000 0.430 116 S N 1.469 117.146 115.700 -0.038 0.000 2.368 116 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 116 S C 1.577 176.131 174.600 -0.077 0.000 1.029 116 S CA 1.247 59.423 58.200 -0.039 0.000 0.988 116 S CB -0.738 62.455 63.200 -0.011 0.000 0.838 116 S HN 0.606 nan 8.310 nan 0.000 0.462 117 N N 1.321 119.957 118.700 -0.106 0.000 2.331 117 N HA -0.113 4.627 4.740 -0.000 0.000 0.180 117 N C 1.747 177.160 175.510 -0.161 0.000 1.019 117 N CA 1.056 54.040 53.050 -0.110 0.000 0.881 117 N CB -0.647 37.793 38.487 -0.078 0.000 0.972 117 N HN 0.550 nan 8.380 nan 0.000 0.435 118 N N 0.383 118.925 118.700 -0.262 0.000 2.120 118 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 118 N C 1.831 177.263 175.510 -0.130 0.000 1.024 118 N CA 1.044 53.949 53.050 -0.241 0.000 0.852 118 N CB -0.027 38.266 38.487 -0.324 0.000 1.003 118 N HN 0.288 nan 8.380 nan 0.000 0.424 119 Q N 0.955 120.695 119.800 -0.100 0.000 2.123 119 Q HA -0.025 4.315 4.340 -0.000 0.000 0.199 119 Q C 1.570 177.540 176.000 -0.051 0.000 0.966 119 Q CA 1.083 56.851 55.803 -0.060 0.000 0.845 119 Q CB 0.241 28.955 28.738 -0.041 0.000 0.907 119 Q HN 0.018 nan 8.270 nan 0.000 0.439 120 K N 0.303 120.670 120.400 -0.055 0.000 2.063 120 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 120 K C 1.962 178.537 176.600 -0.041 0.000 1.048 120 K CA 1.236 57.498 56.287 -0.042 0.000 0.928 120 K CB -0.501 31.976 32.500 -0.039 0.000 0.713 120 K HN 0.334 nan 8.250 nan 0.000 0.442 121 I N 0.479 121.018 120.570 -0.053 0.000 2.163 121 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 121 I C 2.173 178.268 176.117 -0.036 0.000 1.085 121 I CA 0.971 62.243 61.300 -0.046 0.000 1.347 121 I CB -0.324 37.641 38.000 -0.060 0.000 1.044 121 I HN -0.158 nan 8.210 nan 0.000 0.408 122 V N 0.942 120.832 119.914 -0.039 0.000 2.490 122 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 122 V C 1.823 177.903 176.094 -0.022 0.000 1.061 122 V CA 2.224 64.507 62.300 -0.029 0.000 1.064 122 V CB -1.014 30.792 31.823 -0.029 0.000 0.670 122 V HN 0.473 nan 8.190 nan 0.000 0.461 123 N N -0.372 118.314 118.700 -0.023 0.000 2.290 123 N HA -0.056 4.684 4.740 -0.000 0.000 0.179 123 N C 1.643 177.143 175.510 -0.016 0.000 1.016 123 N CA 0.529 53.568 53.050 -0.018 0.000 0.871 123 N CB -0.136 38.340 38.487 -0.018 0.000 0.987 123 N HN 0.297 nan 8.380 nan 0.000 0.431 124 L N 2.048 123.260 121.223 -0.018 0.000 2.012 124 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 124 L C 1.565 178.427 176.870 -0.014 0.000 1.073 124 L CA 1.820 56.650 54.840 -0.016 0.000 0.748 124 L CB -0.528 41.520 42.059 -0.018 0.000 0.891 124 L HN 0.031 nan 8.230 nan 0.000 0.431 125 K N -0.531 119.860 120.400 -0.015 0.000 2.103 125 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 125 K C 1.763 178.357 176.600 -0.010 0.000 1.048 125 K CA 1.506 57.785 56.287 -0.012 0.000 0.930 125 K CB -0.199 32.293 32.500 -0.013 0.000 0.716 125 K HN 0.426 nan 8.250 nan 0.000 0.444 126 E N 0.875 121.068 120.200 -0.011 0.000 2.274 126 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 126 E C 1.588 178.183 176.600 -0.008 0.000 0.996 126 E CA 0.854 57.249 56.400 -0.009 0.000 0.840 126 E CB 0.016 29.711 29.700 -0.008 0.000 0.772 126 E HN 0.290 nan 8.360 nan 0.000 0.491 127 K N 0.608 121.003 120.400 -0.009 0.000 2.167 127 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 127 K C 2.069 178.665 176.600 -0.007 0.000 1.052 127 K CA 0.387 56.669 56.287 -0.008 0.000 0.956 127 K CB 0.214 32.709 32.500 -0.008 0.000 0.735 127 K HN -0.071 nan 8.250 nan 0.000 0.451 128 V N 1.056 120.966 119.914 -0.007 0.000 2.515 128 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 128 V C 2.187 178.277 176.094 -0.006 0.000 1.058 128 V CA 1.862 64.158 62.300 -0.006 0.000 1.064 128 V CB -0.309 31.510 31.823 -0.007 0.000 0.675 128 V HN 0.318 nan 8.190 nan 0.000 0.461 129 A N -1.012 121.805 122.820 -0.006 0.000 1.969 129 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 129 A C 2.155 179.736 177.584 -0.005 0.000 1.169 129 A CA 1.650 53.684 52.037 -0.005 0.000 0.635 129 A CB -0.353 18.644 19.000 -0.005 0.000 0.810 129 A HN 0.569 nan 8.150 nan 0.000 0.445 130 Q N -1.213 118.584 119.800 -0.005 0.000 2.123 130 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 130 Q C 1.984 177.981 176.000 -0.005 0.000 0.966 130 Q CA 1.092 56.892 55.803 -0.005 0.000 0.845 130 Q CB -0.200 28.535 28.738 -0.005 0.000 0.907 130 Q HN 0.580 nan 8.270 nan 0.000 0.439 131 L N 1.188 122.409 121.223 -0.005 0.000 1.961 131 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 131 L C 2.123 178.990 176.870 -0.004 0.000 1.072 131 L CA 2.172 57.010 54.840 -0.005 0.000 0.749 131 L CB -0.791 41.266 42.059 -0.005 0.000 0.889 131 L HN 0.239 nan 8.230 nan 0.000 0.432 132 E N -0.669 119.529 120.200 -0.004 0.000 2.164 132 E HA -0.335 4.015 4.350 -0.000 0.000 0.206 132 E C 1.913 178.511 176.600 -0.004 0.000 1.032 132 E CA 1.711 58.108 56.400 -0.004 0.000 0.832 132 E CB -0.300 29.398 29.700 -0.004 0.000 0.742 132 E HN 0.626 nan 8.360 nan 0.000 0.460 133 A N 0.246 123.064 122.820 -0.004 0.000 2.121 133 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 133 A C 1.899 179.481 177.584 -0.004 0.000 1.154 133 A CA 1.126 53.161 52.037 -0.004 0.000 0.679 133 A CB -0.209 18.789 19.000 -0.004 0.000 0.795 133 A HN 0.346 nan 8.150 nan 0.000 0.458 134 Q N -1.612 118.185 119.800 -0.004 0.000 2.398 134 Q HA 0.003 4.343 4.340 -0.000 0.000 0.204 134 Q C 0.558 176.555 176.000 -0.004 0.000 0.932 134 Q CA 0.645 56.446 55.803 -0.004 0.000 0.916 134 Q CB 0.043 28.779 28.738 -0.004 0.000 1.024 134 Q HN 0.626 nan 8.270 nan 0.000 0.504 135 C N 1.646 120.943 119.300 -0.004 0.000 2.352 135 C HA 0.249 4.709 4.460 -0.000 0.000 0.321 135 C C 1.274 176.262 174.990 -0.004 0.000 1.407 135 C CA -0.411 58.605 59.018 -0.004 0.000 1.783 135 C CB -0.397 27.341 27.740 -0.004 0.000 2.698 135 C HN 0.359 nan 8.230 nan 0.000 0.555 136 Q N -0.058 119.739 119.800 -0.004 0.000 2.316 136 Q HA 0.201 4.541 4.340 -0.000 0.000 0.235 136 Q C 0.443 176.441 176.000 -0.004 0.000 0.863 136 Q CA 0.468 56.269 55.803 -0.004 0.000 0.939 136 Q CB 0.619 29.355 28.738 -0.003 0.000 1.108 136 Q HN 0.534 nan 8.270 nan 0.000 0.522 137 E N 2.418 122.616 120.200 -0.005 0.000 2.277 137 E HA 0.300 4.650 4.350 -0.000 0.000 0.274 137 E C -1.855 174.742 176.600 -0.005 0.000 1.022 137 E CA -1.753 54.644 56.400 -0.005 0.000 0.853 137 E CB 0.816 30.513 29.700 -0.006 0.000 1.086 137 E HN 0.071 nan 8.360 nan 0.000 0.397 138 P HA 0.172 nan 4.420 nan 0.000 0.275 138 P C -0.181 177.114 177.300 -0.008 0.000 1.266 138 P CA -0.441 62.655 63.100 -0.006 0.000 0.793 138 P CB 0.507 32.203 31.700 -0.006 0.000 1.074 139 C N 0.315 119.611 119.300 -0.008 0.000 2.679 139 C HA 0.105 4.565 4.460 -0.000 0.000 0.417 139 C C 1.188 176.171 174.990 -0.012 0.000 1.302 139 C CA -0.191 58.821 59.018 -0.009 0.000 1.973 139 C CB -0.931 26.803 27.740 -0.010 0.000 2.715 139 C HN 0.410 nan 8.230 nan 0.000 0.628 140 K N 1.967 122.359 120.400 -0.013 0.000 2.322 140 K HA 0.133 4.453 4.320 -0.000 0.000 0.283 140 K C -0.289 176.300 176.600 -0.019 0.000 1.042 140 K CA 0.015 56.292 56.287 -0.016 0.000 0.958 140 K CB 0.518 33.008 32.500 -0.016 0.000 0.984 140 K HN 0.626 nan 8.250 nan 0.000 0.473 141 D N 1.594 121.981 120.400 -0.022 0.000 2.249 141 D HA 0.013 4.653 4.640 -0.000 0.000 0.246 141 D C 1.087 177.367 176.300 -0.032 0.000 1.114 141 D CA -0.213 53.771 54.000 -0.026 0.000 0.854 141 D CB 1.487 42.271 40.800 -0.026 0.000 1.132 141 D HN 0.601 nan 8.370 nan 0.000 0.461 142 T N 0.175 114.710 114.554 -0.031 0.000 2.995 142 T HA -0.049 4.301 4.350 -0.000 0.000 0.269 142 T C 1.141 175.813 174.700 -0.047 0.000 1.091 142 T CA 0.323 62.403 62.100 -0.034 0.000 1.128 142 T CB -0.224 68.628 68.868 -0.027 0.000 0.891 142 T HN 0.197 nan 8.240 nan 0.000 0.492 143 V N 1.042 120.926 119.914 -0.050 0.000 2.432 143 V HA 0.556 4.676 4.120 -0.000 0.000 0.271 143 V C -0.825 175.214 176.094 -0.091 0.000 1.046 143 V CA -0.725 61.535 62.300 -0.066 0.000 0.945 143 V CB 0.837 32.628 31.823 -0.054 0.000 0.992 143 V HN 0.455 nan 8.190 nan 0.000 0.471 144 Q N 5.008 124.723 119.800 -0.141 0.000 2.351 144 Q HA 0.699 5.039 4.340 -0.000 0.000 0.273 144 Q C -1.028 174.799 176.000 -0.288 0.000 1.077 144 Q CA -0.677 55.008 55.803 -0.197 0.000 0.843 144 Q CB 3.018 31.614 28.738 -0.237 0.000 1.367 144 Q HN 0.850 nan 8.270 nan 0.000 0.449 145 I N 1.665 122.061 120.570 -0.291 0.000 2.389 145 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 145 I C -0.411 175.487 176.117 -0.365 0.000 0.999 145 I CA -0.688 60.414 61.300 -0.329 0.000 1.129 145 I CB 1.184 39.059 38.000 -0.209 0.000 1.288 145 I HN 0.630 nan 8.210 nan 0.000 0.444 146 H N 3.990 122.816 119.070 -0.408 0.000 2.871 146 H HA 0.011 4.567 4.556 -0.000 0.000 0.377 146 H C 0.247 175.481 175.328 -0.157 0.000 1.307 146 H CA 0.459 56.269 56.048 -0.396 0.000 1.449 146 H CB 0.869 30.088 29.762 -0.905 0.000 1.452 146 H HN 0.523 nan 8.280 nan 0.000 0.619 147 D N 0.240 120.697 120.400 0.095 0.000 2.388 147 D HA 0.071 4.711 4.640 -0.000 0.000 0.208 147 D C 0.536 176.931 176.300 0.158 0.000 1.035 147 D CA 0.309 54.378 54.000 0.114 0.000 0.875 147 D CB 0.633 41.479 40.800 0.077 0.000 0.984 147 D HN 0.324 nan 8.370 nan 0.000 0.508 148 I N 1.648 122.352 120.570 0.224 0.000 2.696 148 I HA 0.048 4.218 4.170 -0.000 0.000 0.284 148 I C 0.596 176.845 176.117 0.220 0.000 1.129 148 I CA 0.453 61.873 61.300 0.201 0.000 1.410 148 I CB 0.838 38.961 38.000 0.204 0.000 1.399 148 I HN -0.188 nan 8.210 nan 0.000 0.579 149 T N 2.043 116.665 114.554 0.113 0.000 2.831 149 T HA 0.862 5.212 4.350 -0.000 0.000 0.287 149 T C -0.100 174.601 174.700 0.002 0.000 1.070 149 T CA -0.759 61.387 62.100 0.077 0.000 1.010 149 T CB 2.144 71.047 68.868 0.058 0.000 1.264 149 T HN 1.023 nan 8.240 nan 0.000 0.532 150 G N -0.275 108.509 108.800 -0.026 0.000 2.315 150 G HA2 0.313 4.273 3.960 -0.000 0.000 0.294 150 G HA3 0.313 4.273 3.960 -0.000 0.000 0.294 150 G C -0.157 174.706 174.900 -0.061 0.000 1.300 150 G CA -0.729 44.343 45.100 -0.046 0.000 0.843 150 G HN 0.555 nan 8.290 nan 0.000 0.527 151 K N -0.352 120.020 120.400 -0.047 0.000 2.063 151 K HA 0.046 4.366 4.320 -0.000 0.000 0.208 151 K C 0.670 177.251 176.600 -0.033 0.000 1.048 151 K CA 2.297 58.565 56.287 -0.031 0.000 0.928 151 K CB -0.112 32.390 32.500 0.002 0.000 0.713 151 K HN 0.714 nan 8.250 nan 0.000 0.442 152 D N -3.485 116.897 120.400 -0.030 0.000 2.851 152 D HA 0.067 4.707 4.640 -0.000 0.000 0.339 152 D C 0.136 176.393 176.300 -0.072 0.000 1.347 152 D CA -0.726 53.264 54.000 -0.016 0.000 0.888 152 D CB 0.116 40.973 40.800 0.095 0.000 1.431 152 D HN -0.184 nan 8.370 nan 0.000 0.509 153 c N -0.863 117.692 118.600 -0.076 0.000 2.448 153 c HA 0.010 4.580 4.570 -0.000 0.000 0.280 153 c C 2.233 176.222 174.090 -0.168 0.000 1.398 153 c CA 1.069 57.299 56.329 -0.166 0.000 1.774 153 c CB -0.989 41.457 42.510 -0.106 0.000 1.888 153 c HN 0.604 nan 8.230 nan 0.000 0.519 154 Q N 1.732 121.471 119.800 -0.102 0.000 2.096 154 Q HA -0.118 4.222 4.340 -0.000 0.000 0.197 154 Q C 1.697 177.625 176.000 -0.120 0.000 0.964 154 Q CA 1.982 57.710 55.803 -0.124 0.000 0.838 154 Q CB -0.570 28.100 28.738 -0.113 0.000 0.906 154 Q HN 0.574 nan 8.270 nan 0.000 0.444 155 D N -0.346 119.997 120.400 -0.095 0.000 2.158 155 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 155 D C 1.726 177.960 176.300 -0.110 0.000 0.995 155 D CA 1.367 55.316 54.000 -0.086 0.000 0.846 155 D CB -0.175 40.587 40.800 -0.063 0.000 0.941 155 D HN 0.424 nan 8.370 nan 0.000 0.456 156 I N 0.148 120.621 120.570 -0.163 0.000 2.163 156 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 156 I C 2.459 178.457 176.117 -0.199 0.000 1.081 156 I CA 1.044 62.212 61.300 -0.221 0.000 1.353 156 I CB -0.317 37.422 38.000 -0.435 0.000 1.054 156 I HN 0.034 nan 8.210 nan 0.000 0.407 157 A N 0.857 123.551 122.820 -0.210 0.000 1.940 157 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 157 A C 1.993 179.510 177.584 -0.113 0.000 1.176 157 A CA 2.011 53.951 52.037 -0.161 0.000 0.631 157 A CB -0.739 18.168 19.000 -0.154 0.000 0.814 157 A HN 0.430 nan 8.150 nan 0.000 0.446 158 N N 0.328 118.965 118.700 -0.105 0.000 2.104 158 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 158 N C 0.970 176.441 175.510 -0.064 0.000 1.024 158 N CA 1.337 54.340 53.050 -0.080 0.000 0.853 158 N CB -0.342 38.101 38.487 -0.073 0.000 1.008 158 N HN 0.570 nan 8.380 nan 0.000 0.424 159 K N 0.251 120.611 120.400 -0.066 0.000 2.706 159 K HA 0.164 4.484 4.320 -0.000 0.000 0.217 159 K C 0.760 177.337 176.600 -0.037 0.000 1.019 159 K CA 0.363 56.623 56.287 -0.044 0.000 1.181 159 K CB -0.125 32.354 32.500 -0.034 0.000 0.940 159 K HN 0.255 nan 8.250 nan 0.000 0.491 160 G N 0.868 109.640 108.800 -0.046 0.000 2.176 160 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.253 160 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.253 160 G C 0.321 175.200 174.900 -0.035 0.000 0.979 160 G CA -0.007 45.072 45.100 -0.035 0.000 0.641 160 G HN 0.523 nan 8.290 nan 0.000 0.530 161 A N 0.118 122.907 122.820 -0.051 0.000 2.548 161 A HA 0.553 4.873 4.320 -0.000 0.000 0.247 161 A C 1.290 178.835 177.584 -0.065 0.000 1.067 161 A CA 1.102 53.111 52.037 -0.048 0.000 0.757 161 A CB 0.302 19.235 19.000 -0.112 0.000 0.996 161 A HN 0.224 nan 8.150 nan 0.000 0.504 162 K N 0.757 121.130 120.400 -0.045 0.000 2.373 162 K HA 0.069 4.389 4.320 -0.000 0.000 0.200 162 K C 0.112 176.690 176.600 -0.038 0.000 1.054 162 K CA 0.375 56.639 56.287 -0.039 0.000 1.065 162 K CB 0.559 33.047 32.500 -0.021 0.000 0.886 162 K HN 0.955 nan 8.250 nan 0.000 0.546 163 Q N -0.043 119.724 119.800 -0.054 0.000 2.375 163 Q HA 0.356 4.696 4.340 -0.000 0.000 0.271 163 Q C -0.637 175.347 176.000 -0.027 0.000 1.074 163 Q CA -0.532 55.245 55.803 -0.043 0.000 0.808 163 Q CB 1.535 30.252 28.738 -0.036 0.000 1.327 163 Q HN -0.266 nan 8.270 nan 0.000 0.441 164 S N 0.354 116.049 115.700 -0.009 0.000 2.560 164 S HA 0.665 5.135 4.470 -0.000 0.000 0.284 164 S C 0.294 174.894 174.600 0.001 0.000 1.327 164 S CA 0.849 59.013 58.200 -0.060 0.000 1.055 164 S CB 0.371 63.570 63.200 -0.003 0.000 0.868 164 S HN 0.932 nan 8.310 nan 0.000 0.506 165 G N 1.467 110.201 108.800 -0.109 0.000 2.368 165 G HA2 0.192 4.152 3.960 -0.000 0.000 0.269 165 G HA3 0.192 4.152 3.960 -0.000 0.000 0.269 165 G C -1.862 173.074 174.900 0.060 0.000 1.291 165 G CA -1.069 44.080 45.100 0.081 0.000 0.903 165 G HN 0.620 nan 8.290 nan 0.000 0.483 166 L N 0.401 121.633 121.223 0.014 0.000 2.307 166 L HA 0.751 5.091 4.340 -0.000 0.000 0.282 166 L C -0.806 175.919 176.870 -0.241 0.000 1.051 166 L CA -0.634 54.171 54.840 -0.059 0.000 0.804 166 L CB 1.092 43.058 42.059 -0.156 0.000 1.197 166 L HN 0.559 nan 8.230 nan 0.000 0.431 167 Y N 0.977 121.186 120.300 -0.151 0.000 2.597 167 Y HA 0.495 5.045 4.550 -0.000 0.000 0.340 167 Y C -0.496 175.258 175.900 -0.243 0.000 1.097 167 Y CA -0.913 57.108 58.100 -0.133 0.000 1.037 167 Y CB 1.552 39.978 38.460 -0.057 0.000 1.305 167 Y HN 0.205 nan 8.280 nan 0.000 0.463 168 F N 2.749 122.769 119.950 0.116 0.000 2.377 168 F HA 0.698 5.225 4.527 -0.000 0.000 0.328 168 F C 0.328 176.072 175.800 -0.094 0.000 1.094 168 F CA -0.851 57.141 58.000 -0.013 0.000 1.093 168 F CB 1.111 40.098 39.000 -0.022 0.000 1.214 168 F HN 0.298 nan 8.300 nan 0.000 0.518 169 I N -0.431 120.092 120.570 -0.078 0.000 3.074 169 I HA 0.636 4.806 4.170 -0.000 0.000 0.310 169 I C -1.398 174.464 176.117 -0.426 0.000 1.153 169 I CA -1.129 60.017 61.300 -0.256 0.000 0.993 169 I CB 2.580 40.383 38.000 -0.328 0.000 1.237 169 I HN 0.547 nan 8.210 nan 0.000 0.443 170 K N 3.946 124.177 120.400 -0.282 0.000 2.764 170 K HA 0.518 4.838 4.320 -0.000 0.000 0.239 170 K C -2.888 173.647 176.600 -0.109 0.000 1.048 170 K CA -1.277 54.888 56.287 -0.204 0.000 1.057 170 K CB 1.568 34.006 32.500 -0.103 0.000 1.251 170 K HN 0.382 nan 8.250 nan 0.000 0.524 171 P HA -0.041 nan 4.420 nan 0.000 0.268 171 P C 0.625 177.933 177.300 0.013 0.000 1.208 171 P CA -0.393 62.708 63.100 0.002 0.000 0.777 171 P CB 0.626 32.364 31.700 0.064 0.000 0.875 172 L N 2.445 123.677 121.223 0.015 0.000 1.978 172 L HA -0.259 4.081 4.340 -0.000 0.000 0.218 172 L C 2.175 179.056 176.870 0.018 0.000 1.075 172 L CA 2.186 57.034 54.840 0.013 0.000 0.767 172 L CB -1.246 40.822 42.059 0.014 0.000 0.890 172 L HN 0.402 nan 8.230 nan 0.000 0.434 173 K N -0.388 120.021 120.400 0.016 0.000 2.218 173 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 173 K C 0.931 177.555 176.600 0.040 0.000 1.046 173 K CA 0.833 57.130 56.287 0.017 0.000 0.933 173 K CB -0.311 32.176 32.500 -0.022 0.000 0.728 173 K HN 0.389 nan 8.250 nan 0.000 0.454 174 A N 1.794 124.651 122.820 0.061 0.000 2.386 174 A HA 0.079 4.399 4.320 -0.000 0.000 0.248 174 A C 0.290 177.918 177.584 0.073 0.000 1.082 174 A CA -0.137 51.959 52.037 0.099 0.000 0.789 174 A CB 0.127 19.236 19.000 0.181 0.000 1.025 174 A HN 0.471 nan 8.150 nan 0.000 0.490 175 N N -0.460 118.288 118.700 0.080 0.000 2.234 175 N HA 0.304 5.044 4.740 -0.000 0.000 0.227 175 N C -0.480 175.063 175.510 0.055 0.000 1.151 175 N CA -0.148 52.934 53.050 0.054 0.000 0.865 175 N CB 0.697 39.210 38.487 0.044 0.000 1.066 175 N HN 0.556 nan 8.380 nan 0.000 0.515 176 Q N 0.840 120.691 119.800 0.085 0.000 2.430 176 Q HA 0.130 4.470 4.340 -0.000 0.000 0.253 176 Q C -1.376 174.699 176.000 0.126 0.000 0.945 176 Q CA -0.590 55.260 55.803 0.077 0.000 0.964 176 Q CB 1.174 29.959 28.738 0.078 0.000 1.460 176 Q HN 0.368 nan 8.270 nan 0.000 0.428 177 Q N 2.286 122.107 119.800 0.034 0.000 2.535 177 Q HA 0.560 4.900 4.340 -0.000 0.000 0.228 177 Q C -0.681 175.448 176.000 0.215 0.000 1.062 177 Q CA -0.176 55.623 55.803 -0.006 0.000 0.967 177 Q CB 0.598 29.274 28.738 -0.103 0.000 1.273 177 Q HN 0.540 nan 8.270 nan 0.000 0.554 178 F N -2.144 117.946 119.950 0.233 0.000 2.668 178 F HA 0.522 5.049 4.527 -0.000 0.000 0.309 178 F C -1.745 174.248 175.800 0.322 0.000 1.117 178 F CA -1.778 56.386 58.000 0.274 0.000 0.951 178 F CB 0.621 39.684 39.000 0.106 0.000 1.323 178 F HN 0.467 nan 8.300 nan 0.000 0.451 179 L N 3.556 124.992 121.223 0.355 0.000 2.367 179 L HA 0.707 5.047 4.340 -0.000 0.000 0.275 179 L C -0.270 176.621 176.870 0.034 0.000 1.129 179 L CA -0.231 54.538 54.840 -0.119 0.000 0.839 179 L CB 1.045 42.928 42.059 -0.292 0.000 1.133 179 L HN 0.850 nan 8.230 nan 0.000 0.453 180 V N 2.897 122.805 119.914 -0.010 0.000 3.160 180 V HA 0.535 4.655 4.120 -0.000 0.000 0.310 180 V C -1.512 174.623 176.094 0.067 0.000 1.181 180 V CA -1.004 61.331 62.300 0.060 0.000 1.047 180 V CB 1.651 33.554 31.823 0.132 0.000 1.068 180 V HN 0.681 nan 8.190 nan 0.000 0.441 181 Y N 1.557 121.844 120.300 -0.023 0.000 2.342 181 Y HA 0.734 5.284 4.550 -0.000 0.000 0.338 181 Y C -0.255 175.712 175.900 0.112 0.000 0.965 181 Y CA -0.553 57.567 58.100 0.033 0.000 1.159 181 Y CB 0.923 39.373 38.460 -0.017 0.000 1.157 181 Y HN 0.954 nan 8.280 nan 0.000 0.486 182 c N 6.189 124.515 118.600 -0.456 0.000 2.329 182 c HA 0.362 4.932 4.570 -0.000 0.000 0.329 182 c C -0.225 173.558 174.090 -0.511 0.000 1.275 182 c CA -0.725 55.396 56.329 -0.346 0.000 1.726 182 c CB 0.454 42.759 42.510 -0.342 0.000 2.291 182 c HN 0.873 nan 8.230 nan 0.000 0.514 183 E N 3.756 123.851 120.200 -0.175 0.000 2.113 183 E HA 0.591 4.941 4.350 -0.000 0.000 0.273 183 E C -1.291 175.351 176.600 0.070 0.000 0.924 183 E CA -0.262 56.122 56.400 -0.026 0.000 0.764 183 E CB 0.600 30.390 29.700 0.151 0.000 1.104 183 E HN 0.666 nan 8.360 nan 0.000 0.406 184 I N 4.715 125.289 120.570 0.007 0.000 2.406 184 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 184 I C -0.160 175.985 176.117 0.046 0.000 0.999 184 I CA -1.010 60.297 61.300 0.010 0.000 1.124 184 I CB 1.448 39.406 38.000 -0.070 0.000 1.289 184 I HN 0.649 nan 8.210 nan 0.000 0.441 185 D N 4.327 124.773 120.400 0.077 0.000 2.478 185 D HA 0.214 4.854 4.640 -0.000 0.000 0.269 185 D C 1.323 177.639 176.300 0.028 0.000 1.232 185 D CA -0.530 53.511 54.000 0.068 0.000 1.059 185 D CB 0.470 41.329 40.800 0.099 0.000 1.104 185 D HN 0.519 nan 8.370 nan 0.000 0.566 186 G N -1.093 107.721 108.800 0.023 0.000 2.408 186 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 186 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 186 G C 1.178 176.079 174.900 0.000 0.000 1.150 186 G CA 0.612 45.717 45.100 0.009 0.000 0.776 186 G HN 0.443 nan 8.290 nan 0.000 0.542 187 S N 0.386 116.089 115.700 0.004 0.000 2.660 187 S HA 0.319 4.789 4.470 -0.000 0.000 0.228 187 S C 1.812 176.397 174.600 -0.025 0.000 0.966 187 S CA 0.864 59.059 58.200 -0.009 0.000 0.940 187 S CB -0.178 63.020 63.200 -0.004 0.000 0.773 187 S HN 1.243 nan 8.310 nan 0.000 0.535 188 G N 1.897 110.680 108.800 -0.028 0.000 2.175 188 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 188 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 188 G C -0.214 174.640 174.900 -0.077 0.000 0.982 188 G CA -0.499 44.570 45.100 -0.053 0.000 0.641 188 G HN 0.515 nan 8.290 nan 0.000 0.527 189 N N 1.033 119.695 118.700 -0.063 0.000 2.514 189 N HA 0.489 5.229 4.740 -0.000 0.000 0.277 189 N C 0.317 175.762 175.510 -0.109 0.000 1.126 189 N CA 0.752 53.718 53.050 -0.140 0.000 0.978 189 N CB 1.542 39.921 38.487 -0.181 0.000 1.106 189 N HN 0.491 nan 8.380 nan 0.000 0.461 190 G N 1.592 110.277 108.800 -0.192 0.000 2.588 190 G HA2 0.393 4.353 3.960 -0.000 0.000 0.312 190 G HA3 0.393 4.353 3.960 -0.000 0.000 0.312 190 G C -1.070 173.761 174.900 -0.116 0.000 1.257 190 G CA -0.586 44.440 45.100 -0.123 0.000 0.994 190 G HN 0.447 nan 8.290 nan 0.000 0.498 191 W N 1.463 122.736 121.300 -0.044 0.000 2.316 191 W HA 0.450 5.110 4.660 -0.000 0.000 0.321 191 W C 0.456 176.976 176.519 0.002 0.000 1.203 191 W CA -0.366 56.979 57.345 -0.001 0.000 1.214 191 W CB 1.571 31.034 29.460 0.004 0.000 1.169 191 W HN 0.280 nan 8.180 nan 0.000 0.561 192 T N 3.046 117.758 114.554 0.263 0.000 2.762 192 T HA 0.293 4.643 4.350 -0.000 0.000 0.303 192 T C -0.192 174.671 174.700 0.272 0.000 0.977 192 T CA -0.608 61.618 62.100 0.209 0.000 0.961 192 T CB 0.071 69.029 68.868 0.150 0.000 0.944 192 T HN 0.086 nan 8.240 nan 0.000 0.481 193 V N 5.716 125.813 119.914 0.304 0.000 2.455 193 V HA 0.217 4.337 4.120 -0.000 0.000 0.273 193 V C 0.687 176.987 176.094 0.343 0.000 1.045 193 V CA -0.226 62.240 62.300 0.276 0.000 0.976 193 V CB -0.188 31.891 31.823 0.426 0.000 0.993 193 V HN 0.957 nan 8.190 nan 0.000 0.475 194 F N 1.404 121.394 119.950 0.067 0.000 2.706 194 F HA 0.503 5.030 4.527 -0.000 0.000 0.308 194 F C 0.418 176.035 175.800 -0.305 0.000 1.095 194 F CA -0.166 57.811 58.000 -0.038 0.000 1.244 194 F CB 0.347 39.215 39.000 -0.219 0.000 1.063 194 F HN 0.436 nan 8.300 nan 0.000 0.582 195 Q N 2.060 121.492 119.800 -0.614 0.000 2.340 195 Q HA 0.473 4.813 4.340 -0.000 0.000 0.276 195 Q C -1.936 173.643 176.000 -0.701 0.000 1.048 195 Q CA -0.561 54.894 55.803 -0.580 0.000 0.832 195 Q CB 2.863 31.518 28.738 -0.139 0.000 1.373 195 Q HN 0.340 nan 8.270 nan 0.000 0.409 196 K N 2.373 122.360 120.400 -0.688 0.000 2.557 196 K HA 0.552 4.872 4.320 -0.000 0.000 0.257 196 K C -1.837 174.606 176.600 -0.261 0.000 0.933 196 K CA -0.464 55.543 56.287 -0.466 0.000 0.820 196 K CB 1.331 33.502 32.500 -0.548 0.000 1.330 196 K HN 0.479 nan 8.250 nan 0.000 0.432 197 R N 4.113 124.486 120.500 -0.212 0.000 2.621 197 R HA 0.515 4.855 4.340 -0.000 0.000 0.284 197 R C -0.400 175.831 176.300 -0.115 0.000 0.998 197 R CA -0.754 55.243 56.100 -0.172 0.000 0.895 197 R CB 1.178 31.367 30.300 -0.185 0.000 1.195 197 R HN 0.724 nan 8.270 nan 0.000 0.450 198 L N -2.283 118.857 121.223 -0.138 0.000 4.194 198 L HA 0.390 4.730 4.340 -0.000 0.000 0.409 198 L C -0.495 176.249 176.870 -0.212 0.000 1.084 198 L CA -0.199 54.566 54.840 -0.126 0.000 1.510 198 L CB 0.249 42.235 42.059 -0.121 0.000 1.780 198 L HN 0.503 nan 8.230 nan 0.000 0.634 199 D N -0.517 119.603 120.400 -0.466 0.000 2.643 199 D HA 0.572 5.212 4.640 -0.000 0.000 0.283 199 D C 0.230 175.897 176.300 -1.055 0.000 1.242 199 D CA -0.009 53.649 54.000 -0.571 0.000 0.863 199 D CB 0.795 41.450 40.800 -0.241 0.000 1.382 199 D HN 0.021 nan 8.370 nan 0.000 0.444 200 G N -0.880 107.439 108.800 -0.802 0.000 4.178 200 G HA2 0.335 4.295 3.960 -0.000 0.000 0.287 200 G HA3 0.335 4.295 3.960 -0.000 0.000 0.287 200 G C 0.634 175.410 174.900 -0.207 0.000 1.293 200 G CA 0.079 44.784 45.100 -0.658 0.000 1.393 200 G HN 0.440 nan 8.290 nan 0.000 0.623 201 S N -1.044 114.567 115.700 -0.148 0.000 2.489 201 S HA 0.129 4.599 4.470 -0.000 0.000 0.228 201 S C 0.708 175.350 174.600 0.071 0.000 0.995 201 S CA 0.052 58.237 58.200 -0.024 0.000 0.934 201 S CB 0.365 63.554 63.200 -0.018 0.000 0.771 201 S HN 0.068 nan 8.310 nan 0.000 0.522 202 V N 2.089 122.097 119.914 0.157 0.000 2.628 202 V HA 0.429 4.549 4.120 -0.000 0.000 0.306 202 V C -0.736 175.550 176.094 0.321 0.000 1.045 202 V CA -1.040 61.410 62.300 0.251 0.000 0.905 202 V CB 1.827 33.868 31.823 0.363 0.000 0.997 202 V HN 0.196 nan 8.190 nan 0.000 0.436 203 D N 2.009 122.523 120.400 0.190 0.000 2.295 203 D HA 0.253 4.893 4.640 -0.000 0.000 0.248 203 D C 0.041 176.423 176.300 0.136 0.000 1.154 203 D CA -0.053 54.040 54.000 0.155 0.000 0.857 203 D CB 1.043 41.864 40.800 0.035 0.000 1.117 203 D HN 0.370 nan 8.370 nan 0.000 0.468 204 F N 2.108 122.094 119.950 0.060 0.000 2.732 204 F HA 0.139 4.666 4.527 -0.000 0.000 0.303 204 F C 1.584 177.427 175.800 0.072 0.000 1.110 204 F CA -0.080 57.990 58.000 0.116 0.000 1.355 204 F CB 0.111 39.235 39.000 0.207 0.000 1.081 204 F HN 0.185 nan 8.300 nan 0.000 0.565 205 K N 2.125 122.601 120.400 0.127 0.000 2.083 205 K HA 0.079 4.399 4.320 -0.000 0.000 0.246 205 K C -0.157 176.494 176.600 0.086 0.000 1.160 205 K CA 0.130 56.508 56.287 0.151 0.000 1.060 205 K CB -0.200 32.359 32.500 0.098 0.000 1.417 205 K HN -0.111 nan 8.250 nan 0.000 0.329 206 K N 1.468 121.930 120.400 0.103 0.000 2.346 206 K HA 0.252 4.572 4.320 -0.000 0.000 0.238 206 K C -0.203 176.521 176.600 0.207 0.000 1.039 206 K CA -0.945 55.277 56.287 -0.108 0.000 0.861 206 K CB 1.199 33.123 32.500 -0.960 0.000 1.278 206 K HN 0.576 nan 8.250 nan 0.000 0.460 207 N N -1.150 117.614 118.700 0.107 0.000 2.491 207 N HA 0.080 4.820 4.740 -0.000 0.000 0.279 207 N C 0.957 176.543 175.510 0.128 0.000 1.236 207 N CA -0.628 52.420 53.050 -0.003 0.000 0.982 207 N CB 0.265 38.731 38.487 -0.035 0.000 1.194 207 N HN 0.701 nan 8.380 nan 0.000 0.582 208 W N 0.418 121.670 121.300 -0.081 0.000 2.335 208 W HA -0.202 4.458 4.660 -0.000 0.000 0.311 208 W C 1.065 177.639 176.519 0.091 0.000 1.213 208 W CA 1.154 58.522 57.345 0.037 0.000 1.274 208 W CB -0.199 29.232 29.460 -0.047 0.000 1.148 208 W HN 0.489 nan 8.180 nan 0.000 0.498 209 I N 1.460 122.090 120.570 0.101 0.000 2.127 209 I HA -0.372 3.798 4.170 -0.000 0.000 0.241 209 I C 2.645 178.745 176.117 -0.029 0.000 1.075 209 I CA 2.088 63.411 61.300 0.038 0.000 1.334 209 I CB -1.319 36.733 38.000 0.087 0.000 1.040 209 I HN 0.062 nan 8.210 nan 0.000 0.405 210 Q N -0.994 118.797 119.800 -0.016 0.000 2.079 210 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 210 Q C 2.296 178.334 176.000 0.063 0.000 0.974 210 Q CA 1.628 57.413 55.803 -0.030 0.000 0.840 210 Q CB -0.348 28.270 28.738 -0.199 0.000 0.898 210 Q HN 0.495 nan 8.270 nan 0.000 0.430 211 Y N 1.130 121.417 120.300 -0.020 0.000 2.352 211 Y HA -0.182 4.368 4.550 -0.000 0.000 0.292 211 Y C 2.352 178.115 175.900 -0.227 0.000 1.136 211 Y CA 1.236 59.309 58.100 -0.045 0.000 1.227 211 Y CB 0.069 38.376 38.460 -0.254 0.000 0.991 211 Y HN 0.022 nan 8.280 nan 0.000 0.545 212 K N 0.094 120.334 120.400 -0.267 0.000 2.076 212 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 212 K C 1.479 177.943 176.600 -0.227 0.000 1.051 212 K CA 1.387 57.430 56.287 -0.406 0.000 0.949 212 K CB 0.142 32.422 32.500 -0.367 0.000 0.726 212 K HN 0.138 nan 8.250 nan 0.000 0.443 213 E N 0.067 120.200 120.200 -0.112 0.000 2.318 213 E HA 0.106 4.456 4.350 -0.000 0.000 0.193 213 E C 0.591 177.138 176.600 -0.089 0.000 0.998 213 E CA 0.793 57.136 56.400 -0.095 0.000 0.859 213 E CB 0.745 30.419 29.700 -0.043 0.000 0.812 213 E HN 0.503 nan 8.360 nan 0.000 0.492 214 G N 1.125 109.922 108.800 -0.005 0.000 2.587 214 G HA2 0.067 4.027 3.960 -0.000 0.000 0.686 214 G HA3 0.067 4.027 3.960 -0.000 0.000 0.686 214 G C -0.812 174.108 174.900 0.033 0.000 1.236 214 G CA -0.521 44.548 45.100 -0.051 0.000 0.820 214 G HN 0.137 nan 8.290 nan 0.000 0.645 215 F N -1.242 118.648 119.950 -0.101 0.000 2.719 215 F HA 0.902 5.429 4.527 -0.000 0.000 0.309 215 F C 0.617 176.323 175.800 -0.158 0.000 1.138 215 F CA -0.096 57.788 58.000 -0.194 0.000 0.943 215 F CB 1.200 40.029 39.000 -0.286 0.000 1.304 215 F HN 2.518 nan 8.300 nan 0.000 0.445 216 G N 1.094 109.844 108.800 -0.084 0.000 2.526 216 G HA2 0.247 4.207 3.960 -0.000 0.000 0.250 216 G HA3 0.247 4.207 3.960 -0.000 0.000 0.250 216 G C -2.072 172.603 174.900 -0.375 0.000 1.289 216 G CA -0.571 44.492 45.100 -0.062 0.000 0.947 216 G HN 1.302 nan 8.290 nan 0.000 0.517 217 H N -1.420 117.683 119.070 0.055 0.000 2.821 217 H HA 0.737 5.293 4.556 -0.000 0.000 0.373 217 H C -0.013 175.229 175.328 -0.145 0.000 1.165 217 H CA -0.717 55.308 56.048 -0.038 0.000 1.154 217 H CB 1.674 31.430 29.762 -0.011 0.000 1.765 217 H HN 0.527 nan 8.280 nan 0.000 0.549 218 L N 1.951 123.118 121.223 -0.094 0.000 2.309 218 L HA 0.553 4.893 4.340 -0.000 0.000 0.282 218 L C -0.247 176.574 176.870 -0.082 0.000 1.036 218 L CA -0.572 54.125 54.840 -0.239 0.000 0.806 218 L CB 1.299 43.179 42.059 -0.299 0.000 1.220 218 L HN 0.714 nan 8.230 nan 0.000 0.429 219 S N 1.222 116.879 115.700 -0.073 0.000 2.568 219 S HA 0.556 5.026 4.470 -0.000 0.000 0.293 219 S C -2.404 172.245 174.600 0.082 0.000 1.089 219 S CA -1.423 56.768 58.200 -0.014 0.000 0.945 219 S CB 2.234 65.415 63.200 -0.032 0.000 1.077 219 S HN 0.278 nan 8.310 nan 0.000 0.485 220 P HA -0.056 nan 4.420 nan 0.000 0.216 220 P C 1.425 178.867 177.300 0.236 0.000 1.153 220 P CA 1.551 64.737 63.100 0.143 0.000 0.848 220 P CB -0.209 31.514 31.700 0.037 0.000 0.787 221 T N -4.964 109.666 114.554 0.128 0.000 3.148 221 T HA 0.259 4.609 4.350 -0.000 0.000 0.253 221 T C 1.332 176.054 174.700 0.036 0.000 1.134 221 T CA 0.285 62.444 62.100 0.099 0.000 1.051 221 T CB -1.210 67.677 68.868 0.032 0.000 0.959 221 T HN 0.239 nan 8.240 nan 0.000 0.525 222 G N 2.141 110.868 108.800 -0.121 0.000 2.338 222 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.296 222 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.296 222 G C 0.421 175.216 174.900 -0.174 0.000 1.040 222 G CA 0.485 45.344 45.100 -0.401 0.000 1.004 222 G HN 1.118 nan 8.290 nan 0.000 0.509 223 T N -3.425 111.067 114.554 -0.103 0.000 3.296 223 T HA 0.578 4.928 4.350 -0.000 0.000 0.285 223 T C 0.269 174.944 174.700 -0.043 0.000 1.014 223 T CA 0.480 62.541 62.100 -0.065 0.000 0.920 223 T CB 1.357 70.198 68.868 -0.044 0.000 1.143 223 T HN 0.424 nan 8.240 nan 0.000 0.522 224 T N 1.612 116.156 114.554 -0.017 0.000 2.909 224 T HA 0.409 4.759 4.350 -0.000 0.000 0.299 224 T C -1.071 173.722 174.700 0.155 0.000 1.073 224 T CA -0.593 61.543 62.100 0.060 0.000 0.999 224 T CB 2.290 71.193 68.868 0.057 0.000 1.098 224 T HN 0.299 nan 8.240 nan 0.000 0.477 225 E N 1.980 122.285 120.200 0.175 0.000 2.319 225 E HA 0.661 5.011 4.350 -0.000 0.000 0.268 225 E C -0.846 175.986 176.600 0.387 0.000 1.050 225 E CA -0.440 56.092 56.400 0.220 0.000 0.878 225 E CB 1.119 30.963 29.700 0.240 0.000 1.066 225 E HN 0.527 nan 8.360 nan 0.000 0.406 226 F N -1.083 118.981 119.950 0.190 0.000 2.878 226 F HA 0.390 4.917 4.527 -0.000 0.000 0.322 226 F C -2.222 173.597 175.800 0.032 0.000 1.154 226 F CA -1.276 56.718 58.000 -0.010 0.000 0.896 226 F CB 0.980 39.932 39.000 -0.081 0.000 1.313 226 F HN 0.522 nan 8.300 nan 0.000 0.451 227 W N 5.240 126.298 121.300 -0.403 0.000 2.554 227 W HA 0.626 5.286 4.660 -0.000 0.000 0.324 227 W C -1.596 174.863 176.519 -0.100 0.000 1.018 227 W CA -1.131 55.970 57.345 -0.406 0.000 1.243 227 W CB 1.769 30.645 29.460 -0.973 0.000 1.345 227 W HN 0.893 nan 8.180 nan 0.000 0.441 228 L N 5.490 126.537 121.223 -0.294 0.000 2.482 228 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 228 L C 0.859 177.433 176.870 -0.494 0.000 1.228 228 L CA 1.019 55.729 54.840 -0.216 0.000 0.827 228 L CB 0.433 42.457 42.059 -0.058 0.000 1.099 228 L HN 0.506 nan 8.230 nan 0.000 0.494 229 G N 2.250 110.818 108.800 -0.386 0.000 2.580 229 G HA2 0.118 4.078 3.960 -0.000 0.000 0.278 229 G HA3 0.118 4.078 3.960 -0.000 0.000 0.278 229 G C 0.565 175.196 174.900 -0.448 0.000 1.212 229 G CA 0.063 44.959 45.100 -0.340 0.000 0.939 229 G HN 0.908 nan 8.290 nan 0.000 0.513 230 N N -0.694 117.768 118.700 -0.397 0.000 2.061 230 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 230 N C 2.007 177.088 175.510 -0.715 0.000 1.030 230 N CA 1.602 54.199 53.050 -0.755 0.000 0.856 230 N CB 0.014 37.539 38.487 -1.605 0.000 1.023 230 N HN 0.672 nan 8.380 nan 0.000 0.424 231 E N 1.454 121.310 120.200 -0.573 0.000 2.077 231 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 231 E C 1.558 178.068 176.600 -0.150 0.000 0.989 231 E CA 1.445 57.747 56.400 -0.163 0.000 0.800 231 E CB 0.113 29.792 29.700 -0.034 0.000 0.746 231 E HN 0.215 nan 8.360 nan 0.000 0.452 232 K N -0.216 119.975 120.400 -0.348 0.000 2.026 232 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 232 K C 2.147 178.606 176.600 -0.234 0.000 1.048 232 K CA 1.658 57.675 56.287 -0.449 0.000 0.929 232 K CB -0.223 31.799 32.500 -0.797 0.000 0.713 232 K HN 0.201 nan 8.250 nan 0.000 0.439 233 I N 0.178 120.568 120.570 -0.301 0.000 2.361 233 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 233 I C 2.424 178.465 176.117 -0.127 0.000 1.133 233 I CA 1.187 62.313 61.300 -0.290 0.000 1.413 233 I CB -0.350 37.308 38.000 -0.569 0.000 1.073 233 I HN 0.245 nan 8.210 nan 0.000 0.424 234 H N 1.424 120.409 119.070 -0.142 0.000 2.299 234 H HA -0.086 4.470 4.556 -0.000 0.000 0.302 234 H C 2.079 177.409 175.328 0.004 0.000 1.078 234 H CA 1.746 57.781 56.048 -0.022 0.000 1.323 234 H CB -0.302 29.529 29.762 0.115 0.000 1.381 234 H HN 0.173 nan 8.280 nan 0.000 0.498 235 L N -0.149 120.913 121.223 -0.268 0.000 2.017 235 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 235 L C 2.630 179.439 176.870 -0.102 0.000 1.073 235 L CA 1.498 56.190 54.840 -0.246 0.000 0.745 235 L CB -0.430 41.619 42.059 -0.018 0.000 0.894 235 L HN 0.340 nan 8.230 nan 0.000 0.432 236 I N -0.298 120.259 120.570 -0.022 0.000 2.179 236 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 236 I C 2.599 178.637 176.117 -0.132 0.000 1.088 236 I CA 1.799 63.078 61.300 -0.034 0.000 1.357 236 I CB -0.400 37.565 38.000 -0.059 0.000 1.051 236 I HN 0.335 nan 8.210 nan 0.000 0.409 237 S N -0.842 114.749 115.700 -0.183 0.000 2.558 237 S HA -0.016 4.454 4.470 -0.000 0.000 0.217 237 S C 1.353 176.009 174.600 0.093 0.000 0.975 237 S CA 0.629 58.746 58.200 -0.137 0.000 0.912 237 S CB -0.515 62.636 63.200 -0.080 0.000 0.776 237 S HN 0.546 nan 8.310 nan 0.000 0.526 238 T N -0.779 113.785 114.554 0.016 0.000 3.339 238 T HA 0.279 4.629 4.350 -0.000 0.000 0.292 238 T C 1.200 175.916 174.700 0.026 0.000 1.012 238 T CA -0.212 61.909 62.100 0.036 0.000 0.937 238 T CB 0.115 68.987 68.868 0.006 0.000 1.164 238 T HN 0.576 nan 8.240 nan 0.000 0.509 239 Q N 1.284 121.127 119.800 0.071 0.000 2.245 239 Q HA 0.178 4.518 4.340 -0.000 0.000 0.201 239 Q C 0.920 176.951 176.000 0.051 0.000 0.955 239 Q CA 0.599 56.431 55.803 0.049 0.000 0.870 239 Q CB -0.036 28.745 28.738 0.072 0.000 0.945 239 Q HN 0.541 nan 8.270 nan 0.000 0.461 240 S N -1.861 113.880 115.700 0.068 0.000 2.565 240 S HA 0.627 5.097 4.470 -0.000 0.000 0.269 240 S C -0.064 174.548 174.600 0.020 0.000 1.153 240 S CA -0.448 57.770 58.200 0.030 0.000 0.835 240 S CB 1.237 64.443 63.200 0.010 0.000 1.122 240 S HN 0.206 nan 8.310 nan 0.000 0.462 241 A N 0.984 123.809 122.820 0.008 0.000 2.259 241 A HA 0.217 4.537 4.320 -0.000 0.000 0.212 241 A C 0.731 178.306 177.584 -0.015 0.000 1.178 241 A CA 0.542 52.583 52.037 0.006 0.000 0.734 241 A CB -1.347 17.657 19.000 0.007 0.000 0.774 241 A HN 0.915 nan 8.150 nan 0.000 0.481 242 I N 0.623 121.162 120.570 -0.052 0.000 2.436 242 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 242 I C -2.176 173.851 176.117 -0.151 0.000 1.083 242 I CA -2.423 58.813 61.300 -0.105 0.000 1.372 242 I CB -0.011 37.889 38.000 -0.165 0.000 1.408 242 I HN 0.009 nan 8.210 nan 0.000 0.516 243 P HA 0.101 nan 4.420 nan 0.000 0.271 243 P C -1.163 176.107 177.300 -0.051 0.000 1.216 243 P CA 0.176 63.265 63.100 -0.019 0.000 0.776 243 P CB 0.460 32.161 31.700 0.002 0.000 0.881 244 Y N 0.793 121.154 120.300 0.101 0.000 2.453 244 Y HA 0.552 5.102 4.550 -0.000 0.000 0.326 244 Y C 0.881 176.883 175.900 0.170 0.000 1.186 244 Y CA -0.518 57.676 58.100 0.156 0.000 1.200 244 Y CB 1.523 40.110 38.460 0.210 0.000 1.247 244 Y HN 0.440 nan 8.280 nan 0.000 0.482 245 A N 1.933 124.989 122.820 0.394 0.000 2.337 245 A HA 0.694 5.014 4.320 -0.000 0.000 0.331 245 A C -1.760 176.018 177.584 0.323 0.000 1.137 245 A CA -0.667 51.568 52.037 0.330 0.000 0.807 245 A CB 1.082 20.343 19.000 0.436 0.000 1.250 245 A HN 0.649 nan 8.150 nan 0.000 0.468 246 L N 1.249 122.620 121.223 0.247 0.000 2.309 246 L HA 0.744 5.084 4.340 -0.000 0.000 0.282 246 L C 0.091 177.064 176.870 0.172 0.000 1.036 246 L CA -0.261 54.604 54.840 0.042 0.000 0.806 246 L CB 1.253 43.172 42.059 -0.233 0.000 1.220 246 L HN 0.764 nan 8.230 nan 0.000 0.429 247 R N 4.053 124.618 120.500 0.109 0.000 2.480 247 R HA 0.703 5.043 4.340 -0.000 0.000 0.306 247 R C -1.915 174.261 176.300 -0.208 0.000 0.958 247 R CA -0.692 55.395 56.100 -0.020 0.000 0.861 247 R CB 1.750 31.948 30.300 -0.170 0.000 1.171 247 R HN 0.573 nan 8.270 nan 0.000 0.445 248 V N 4.537 124.309 119.914 -0.237 0.000 2.350 248 V HA 0.282 4.402 4.120 -0.000 0.000 0.276 248 V C -0.402 175.419 176.094 -0.454 0.000 1.028 248 V CA -0.438 61.633 62.300 -0.382 0.000 0.860 248 V CB 1.422 32.911 31.823 -0.556 0.000 0.990 248 V HN 0.832 nan 8.190 nan 0.000 0.453 249 E N 5.288 125.224 120.200 -0.440 0.000 2.183 249 E HA 0.706 5.056 4.350 -0.000 0.000 0.271 249 E C -1.221 175.127 176.600 -0.420 0.000 0.919 249 E CA -0.604 55.539 56.400 -0.429 0.000 0.781 249 E CB 2.349 31.824 29.700 -0.374 0.000 1.140 249 E HN 0.497 nan 8.360 nan 0.000 0.402 250 L N 1.744 122.695 121.223 -0.453 0.000 2.370 250 L HA 0.555 4.894 4.340 -0.000 0.000 0.266 250 L C -0.453 176.291 176.870 -0.209 0.000 1.002 250 L CA -0.760 53.871 54.840 -0.349 0.000 0.818 250 L CB 2.089 43.887 42.059 -0.435 0.000 1.325 250 L HN 0.545 nan 8.230 nan 0.000 0.418 251 E N 1.309 121.480 120.200 -0.050 0.000 2.275 251 E HA 0.272 4.622 4.350 -0.000 0.000 0.270 251 E C -1.649 175.020 176.600 0.114 0.000 0.882 251 E CA -0.711 55.710 56.400 0.036 0.000 0.758 251 E CB 1.967 31.618 29.700 -0.082 0.000 1.195 251 E HN 0.669 nan 8.360 nan 0.000 0.419 252 D N 1.923 122.487 120.400 0.274 0.000 2.451 252 D HA 0.054 4.694 4.640 -0.000 0.000 0.259 252 D C 0.244 176.582 176.300 0.063 0.000 1.201 252 D CA -0.377 53.780 54.000 0.261 0.000 1.028 252 D CB 0.332 41.254 40.800 0.203 0.000 1.095 252 D HN 0.532 nan 8.370 nan 0.000 0.539 253 W N -1.016 120.423 121.300 0.231 0.000 2.961 253 W HA 0.162 4.822 4.660 -0.000 0.000 0.240 253 W C 0.695 177.281 176.519 0.112 0.000 1.305 253 W CA -0.041 57.382 57.345 0.130 0.000 1.465 253 W CB -0.627 28.883 29.460 0.083 0.000 1.135 253 W HN 0.412 nan 8.180 nan 0.000 0.688 254 N N -0.940 117.896 118.700 0.226 0.000 2.205 254 N HA 0.233 4.973 4.740 -0.000 0.000 0.201 254 N C 1.445 177.014 175.510 0.097 0.000 1.128 254 N CA 0.584 53.724 53.050 0.150 0.000 0.867 254 N CB 0.847 39.400 38.487 0.109 0.000 0.996 254 N HN 0.033 nan 8.380 nan 0.000 0.503 255 G N 0.773 109.620 108.800 0.078 0.000 2.194 255 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.236 255 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.236 255 G C 0.105 175.051 174.900 0.076 0.000 0.987 255 G CA -0.502 44.628 45.100 0.050 0.000 0.635 255 G HN 0.204 nan 8.290 nan 0.000 0.520 256 R N 1.353 121.932 120.500 0.132 0.000 2.490 256 R HA 0.530 4.870 4.340 -0.000 0.000 0.280 256 R C 0.474 176.934 176.300 0.266 0.000 1.077 256 R CA 0.768 56.991 56.100 0.205 0.000 1.065 256 R CB 0.720 31.173 30.300 0.255 0.000 1.003 256 R HN 0.404 nan 8.270 nan 0.000 0.470 257 T N -1.308 113.331 114.554 0.142 0.000 2.887 257 T HA 0.620 4.970 4.350 -0.000 0.000 0.288 257 T C -0.290 174.283 174.700 -0.211 0.000 1.021 257 T CA -0.860 61.219 62.100 -0.036 0.000 1.000 257 T CB 1.871 70.679 68.868 -0.101 0.000 1.034 257 T HN 0.595 nan 8.240 nan 0.000 0.467 258 S N 0.610 115.965 115.700 -0.574 0.000 2.607 258 S HA 0.912 5.382 4.470 -0.000 0.000 0.273 258 S C -0.504 173.730 174.600 -0.611 0.000 1.148 258 S CA -0.640 57.144 58.200 -0.694 0.000 0.833 258 S CB 1.640 63.995 63.200 -1.409 0.000 1.130 258 S HN 1.431 nan 8.310 nan 0.000 0.470 259 T N -2.350 111.933 114.554 -0.453 0.000 2.865 259 T HA 0.901 5.251 4.350 -0.000 0.000 0.294 259 T C -0.870 173.669 174.700 -0.268 0.000 1.119 259 T CA -0.694 61.180 62.100 -0.376 0.000 1.007 259 T CB 1.380 70.085 68.868 -0.272 0.000 1.225 259 T HN 1.944 nan 8.240 nan 0.000 0.515 260 A N 1.396 124.086 122.820 -0.217 0.000 2.456 260 A HA 0.662 4.982 4.320 -0.000 0.000 0.288 260 A C -1.486 176.064 177.584 -0.057 0.000 1.042 260 A CA -0.821 51.206 52.037 -0.017 0.000 0.738 260 A CB 1.123 20.201 19.000 0.128 0.000 1.266 260 A HN 0.798 nan 8.150 nan 0.000 0.407 261 D N 0.672 120.936 120.400 -0.227 0.000 2.269 261 D HA 0.626 5.266 4.640 -0.000 0.000 0.244 261 D C -1.351 174.639 176.300 -0.516 0.000 0.992 261 D CA 0.311 54.200 54.000 -0.184 0.000 0.894 261 D CB 1.590 42.347 40.800 -0.072 0.000 1.248 261 D HN 0.433 nan 8.370 nan 0.000 0.468 262 Y N -0.139 120.161 120.300 -0.001 0.000 2.421 262 Y HA 0.503 5.053 4.550 -0.000 0.000 0.339 262 Y C 0.125 175.973 175.900 -0.087 0.000 0.996 262 Y CA -0.968 57.108 58.100 -0.041 0.000 1.046 262 Y CB 2.018 40.469 38.460 -0.015 0.000 1.226 262 Y HN 0.411 nan 8.280 nan 0.000 0.445 263 A N 2.491 125.163 122.820 -0.247 0.000 2.295 263 A HA 0.687 5.007 4.320 -0.000 0.000 0.318 263 A C -0.115 177.230 177.584 -0.399 0.000 1.134 263 A CA -0.814 50.806 52.037 -0.694 0.000 0.827 263 A CB 0.299 18.369 19.000 -1.550 0.000 1.136 263 A HN 0.929 nan 8.150 nan 0.000 0.493 264 M N 0.268 119.606 119.600 -0.436 0.000 2.303 264 M HA -0.177 4.303 4.480 -0.000 0.000 0.189 264 M C -0.454 175.893 176.300 0.079 0.000 0.688 264 M CA 0.574 55.796 55.300 -0.130 0.000 0.479 264 M CB -1.715 30.793 32.600 -0.154 0.000 1.094 264 M HN 0.623 nan 8.290 nan 0.000 0.907 265 F N 1.711 121.705 119.950 0.072 0.000 2.456 265 F HA 0.563 5.090 4.527 -0.000 0.000 0.358 265 F C 0.184 176.039 175.800 0.092 0.000 1.095 265 F CA 0.059 58.138 58.000 0.131 0.000 1.216 265 F CB 0.438 39.543 39.000 0.175 0.000 1.125 265 F HN 0.145 nan 8.300 nan 0.000 0.549 266 K N 4.131 123.973 120.400 -0.930 0.000 2.546 266 K HA 0.561 4.881 4.320 -0.000 0.000 0.264 266 K C -1.635 174.535 176.600 -0.718 0.000 0.937 266 K CA -0.707 55.196 56.287 -0.639 0.000 0.833 266 K CB 2.135 34.507 32.500 -0.213 0.000 1.378 266 K HN 0.374 nan 8.250 nan 0.000 0.432 267 V N 1.919 121.605 119.914 -0.380 0.000 2.417 267 V HA 0.620 4.740 4.120 -0.000 0.000 0.291 267 V C 0.743 176.892 176.094 0.092 0.000 1.024 267 V CA -0.694 61.530 62.300 -0.127 0.000 0.861 267 V CB 1.681 33.513 31.823 0.015 0.000 0.985 267 V HN 0.846 nan 8.190 nan 0.000 0.436 268 G N 6.015 114.841 108.800 0.042 0.000 2.683 268 G HA2 0.415 4.375 3.960 -0.000 0.000 0.260 268 G HA3 0.415 4.375 3.960 -0.000 0.000 0.260 268 G C -2.606 172.081 174.900 -0.355 0.000 1.238 268 G CA -0.775 44.289 45.100 -0.060 0.000 0.934 268 G HN 0.557 nan 8.290 nan 0.000 0.534 269 P HA 0.169 nan 4.420 nan 0.000 0.277 269 P C 0.567 177.441 177.300 -0.711 0.000 1.271 269 P CA -0.414 62.187 63.100 -0.832 0.000 0.795 269 P CB 0.979 32.433 31.700 -0.410 0.000 1.101 270 E N 0.306 120.078 120.200 -0.714 0.000 2.208 270 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 270 E C 1.730 178.117 176.600 -0.355 0.000 0.988 270 E CA 0.939 56.845 56.400 -0.825 0.000 0.828 270 E CB -0.495 28.966 29.700 -0.398 0.000 0.763 270 E HN 0.396 nan 8.360 nan 0.000 0.478 271 A N 1.083 123.763 122.820 -0.233 0.000 1.986 271 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 271 A C 1.752 179.255 177.584 -0.135 0.000 1.171 271 A CA 1.880 53.833 52.037 -0.140 0.000 0.640 271 A CB -0.261 18.682 19.000 -0.094 0.000 0.811 271 A HN 0.297 nan 8.150 nan 0.000 0.451 272 D N -0.992 119.312 120.400 -0.160 0.000 2.525 272 D HA 0.135 4.775 4.640 -0.000 0.000 0.229 272 D C -0.201 176.063 176.300 -0.059 0.000 1.202 272 D CA -0.133 53.809 54.000 -0.095 0.000 0.828 272 D CB -0.284 40.469 40.800 -0.077 0.000 1.008 272 D HN 0.153 nan 8.370 nan 0.000 0.493 273 K N 0.682 121.031 120.400 -0.086 0.000 3.096 273 K HA -0.257 4.063 4.320 -0.000 0.000 0.266 273 K C -0.582 176.187 176.600 0.281 0.000 1.043 273 K CA 0.394 56.757 56.287 0.126 0.000 0.758 273 K CB -2.216 30.377 32.500 0.155 0.000 1.260 273 K HN 0.432 nan 8.250 nan 0.000 0.481 274 Y N -1.611 118.802 120.300 0.189 0.000 3.225 274 Y HA -0.294 4.256 4.550 -0.000 0.000 0.211 274 Y C 0.995 177.101 175.900 0.343 0.000 1.223 274 Y CA 1.261 59.458 58.100 0.162 0.000 1.284 274 Y CB -1.867 36.616 38.460 0.038 0.000 1.367 274 Y HN 0.347 nan 8.280 nan 0.000 0.566 275 R N 0.991 121.665 120.500 0.290 0.000 2.538 275 R HA 0.247 4.587 4.340 -0.000 0.000 0.282 275 R C 0.173 176.497 176.300 0.039 0.000 1.009 275 R CA -0.393 55.826 56.100 0.199 0.000 1.063 275 R CB 0.276 30.603 30.300 0.046 0.000 0.945 275 R HN 0.352 nan 8.270 nan 0.000 0.414 276 L N 4.241 125.349 121.223 -0.191 0.000 2.350 276 L HA 0.409 4.749 4.340 -0.000 0.000 0.275 276 L C -0.706 175.908 176.870 -0.426 0.000 1.099 276 L CA 0.464 54.935 54.840 -0.615 0.000 0.808 276 L CB 1.664 42.833 42.059 -1.482 0.000 1.149 276 L HN 0.875 nan 8.230 nan 0.000 0.442 277 T N 1.637 115.940 114.554 -0.418 0.000 3.012 277 T HA 0.607 4.957 4.350 -0.000 0.000 0.330 277 T C -0.971 173.618 174.700 -0.184 0.000 1.321 277 T CA -0.609 61.296 62.100 -0.325 0.000 1.067 277 T CB 0.922 69.642 68.868 -0.247 0.000 1.235 277 T HN 0.716 nan 8.240 nan 0.000 0.479 278 Y N 0.127 120.384 120.300 -0.072 0.000 2.669 278 Y HA 0.912 5.462 4.550 -0.000 0.000 0.335 278 Y C 0.914 176.837 175.900 0.039 0.000 1.116 278 Y CA -1.151 56.966 58.100 0.029 0.000 1.081 278 Y CB 0.904 39.493 38.460 0.216 0.000 1.297 278 Y HN 0.734 nan 8.280 nan 0.000 0.484 279 A N 0.402 123.317 122.820 0.159 0.000 1.901 279 A HA 0.379 4.699 4.320 -0.000 0.000 0.210 279 A C -0.375 177.456 177.584 0.412 0.000 1.208 279 A CA 1.384 53.512 52.037 0.152 0.000 0.644 279 A CB -0.397 18.684 19.000 0.135 0.000 0.863 279 A HN 0.971 nan 8.150 nan 0.000 0.454 280 Y N -5.085 115.477 120.300 0.437 0.000 2.677 280 Y HA 0.605 5.155 4.550 -0.000 0.000 0.334 280 Y C -0.838 175.335 175.900 0.455 0.000 1.196 280 Y CA -2.454 55.934 58.100 0.479 0.000 1.059 280 Y CB 0.200 38.808 38.460 0.246 0.000 1.315 280 Y HN 0.080 nan 8.280 nan 0.000 0.455 281 F N 2.649 122.815 119.950 0.360 0.000 2.504 281 F HA 0.556 5.083 4.527 -0.000 0.000 0.369 281 F C 0.610 176.477 175.800 0.111 0.000 1.082 281 F CA -0.271 57.697 58.000 -0.054 0.000 1.216 281 F CB 1.174 40.184 39.000 0.016 0.000 1.108 281 F HN 0.766 nan 8.300 nan 0.000 0.554 282 A N 4.845 127.296 122.820 -0.616 0.000 2.460 282 A HA 0.600 4.920 4.320 -0.000 0.000 0.258 282 A C 0.870 178.058 177.584 -0.660 0.000 1.300 282 A CA 0.368 52.207 52.037 -0.329 0.000 0.913 282 A CB -1.206 17.765 19.000 -0.048 0.000 1.031 282 A HN 1.746 nan 8.150 nan 0.000 0.512 283 G N -2.255 105.566 108.800 -1.631 0.000 2.603 283 G HA2 0.540 4.500 3.960 -0.000 0.000 0.686 283 G HA3 0.540 4.500 3.960 -0.000 0.000 0.686 283 G C 0.131 174.711 174.900 -0.532 0.000 1.286 283 G CA -0.287 44.256 45.100 -0.927 0.000 0.871 283 G HN 2.370 nan 8.290 nan 0.000 0.568 284 G N -0.693 108.065 108.800 -0.070 0.000 2.316 284 G HA2 0.547 4.507 3.960 -0.000 0.000 0.468 284 G HA3 0.547 4.507 3.960 -0.000 0.000 0.468 284 G C 0.070 175.033 174.900 0.104 0.000 1.523 284 G CA 0.612 45.716 45.100 0.007 0.000 0.972 284 G HN 1.843 nan 8.290 nan 0.000 0.667 285 D N -0.279 120.123 120.400 0.003 0.000 2.349 285 D HA 0.228 4.868 4.640 -0.000 0.000 0.224 285 D C 1.949 178.223 176.300 -0.043 0.000 1.029 285 D CA 1.103 55.118 54.000 0.026 0.000 0.879 285 D CB 0.066 40.873 40.800 0.012 0.000 0.906 285 D HN 0.871 nan 8.370 nan 0.000 0.528 286 A N 0.347 123.071 122.820 -0.160 0.000 2.169 286 A HA 0.482 4.802 4.320 -0.000 0.000 0.212 286 A C 1.390 179.133 177.584 0.265 0.000 1.153 286 A CA 0.638 52.507 52.037 -0.279 0.000 0.756 286 A CB -0.710 17.983 19.000 -0.511 0.000 0.813 286 A HN 0.580 nan 8.150 nan 0.000 0.471 287 G N -0.592 108.357 108.800 0.249 0.000 2.814 287 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.677 287 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.677 287 G C -0.579 174.358 174.900 0.061 0.000 1.429 287 G CA -0.022 45.186 45.100 0.179 0.000 0.868 287 G HN 0.391 nan 8.290 nan 0.000 0.553 288 D N 0.871 121.002 120.400 -0.447 0.000 2.639 288 D HA 0.573 5.212 4.640 -0.000 0.000 0.233 288 D C 1.509 177.671 176.300 -0.230 0.000 1.161 288 D CA 0.708 54.370 54.000 -0.563 0.000 1.003 288 D CB 0.173 40.309 40.800 -1.107 0.000 1.034 288 D HN 0.906 nan 8.370 nan 0.000 0.514 289 A N 2.438 124.982 122.820 -0.460 0.000 2.070 289 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 289 A C 1.597 179.130 177.584 -0.085 0.000 1.159 289 A CA 0.572 52.259 52.037 -0.584 0.000 0.656 289 A CB -0.602 17.532 19.000 -1.443 0.000 0.800 289 A HN 0.468 nan 8.150 nan 0.000 0.453 290 F N 0.191 120.088 119.950 -0.089 0.000 2.365 290 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 290 F C 1.679 177.627 175.800 0.247 0.000 1.090 290 F CA 1.127 59.241 58.000 0.190 0.000 1.408 290 F CB -0.712 38.357 39.000 0.115 0.000 1.060 290 F HN 0.291 nan 8.300 nan 0.000 0.534 291 D N -0.261 120.332 120.400 0.322 0.000 2.363 291 D HA 0.242 4.882 4.640 -0.000 0.000 0.226 291 D C 0.912 177.273 176.300 0.102 0.000 1.020 291 D CA 0.945 55.068 54.000 0.204 0.000 0.892 291 D CB -0.135 40.740 40.800 0.125 0.000 0.900 291 D HN 0.289 nan 8.370 nan 0.000 0.531 292 G N -0.498 108.368 108.800 0.110 0.000 2.712 292 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 292 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 292 G C -0.933 173.986 174.900 0.033 0.000 1.321 292 G CA -0.520 44.614 45.100 0.057 0.000 0.813 292 G HN 0.170 nan 8.290 nan 0.000 0.599 293 F N 0.630 120.431 119.950 -0.250 0.000 2.576 293 F HA 0.624 5.151 4.527 -0.000 0.000 0.313 293 F C -0.438 175.080 175.800 -0.470 0.000 1.078 293 F CA -0.970 56.733 58.000 -0.496 0.000 0.921 293 F CB 2.381 40.791 39.000 -0.984 0.000 1.232 293 F HN 0.498 nan 8.300 nan 0.000 0.459 294 D N 4.218 124.044 120.400 -0.956 0.000 2.494 294 D HA 0.152 4.792 4.640 -0.000 0.000 0.217 294 D C 0.541 176.676 176.300 -0.275 0.000 1.153 294 D CA 0.178 53.888 54.000 -0.483 0.000 0.954 294 D CB -0.139 40.364 40.800 -0.494 0.000 1.034 294 D HN 0.356 nan 8.370 nan 0.000 0.518 295 F N 1.436 121.472 119.950 0.143 0.000 2.163 295 F HA 0.202 4.729 4.527 -0.000 0.000 0.297 295 F C 1.962 177.851 175.800 0.149 0.000 1.094 295 F CA 1.066 59.226 58.000 0.266 0.000 1.290 295 F CB 0.014 39.146 39.000 0.220 0.000 1.017 295 F HN 0.407 nan 8.300 nan 0.000 0.483 296 G N -1.603 107.354 108.800 0.263 0.000 2.694 296 G HA2 0.109 4.069 3.960 -0.000 0.000 0.246 296 G HA3 0.109 4.069 3.960 -0.000 0.000 0.246 296 G C -0.369 174.594 174.900 0.106 0.000 1.205 296 G CA 0.100 45.297 45.100 0.162 0.000 0.891 296 G HN -0.076 nan 8.290 nan 0.000 0.515 297 D N 0.277 120.730 120.400 0.088 0.000 2.116 297 D HA -0.120 4.519 4.640 -0.000 0.000 0.193 297 D C 0.878 177.217 176.300 0.065 0.000 0.998 297 D CA 1.171 55.209 54.000 0.064 0.000 0.836 297 D CB -0.047 40.786 40.800 0.056 0.000 0.951 297 D HN 0.281 nan 8.370 nan 0.000 0.449 298 D N -0.716 119.734 120.400 0.082 0.000 2.525 298 D HA -0.077 4.563 4.640 -0.000 0.000 0.235 298 D C -1.596 174.754 176.300 0.084 0.000 1.137 298 D CA -0.862 53.189 54.000 0.085 0.000 0.868 298 D CB 1.367 42.229 40.800 0.103 0.000 1.180 298 D HN 0.119 nan 8.370 nan 0.000 0.465 299 P HA -0.051 nan 4.420 nan 0.000 0.227 299 P C 0.830 178.176 177.300 0.077 0.000 1.161 299 P CA 0.537 63.668 63.100 0.051 0.000 0.788 299 P CB 0.097 31.815 31.700 0.030 0.000 0.822 300 S N -2.141 113.642 115.700 0.138 0.000 2.597 300 S HA 0.104 4.574 4.470 -0.000 0.000 0.224 300 S C 1.177 175.980 174.600 0.339 0.000 0.955 300 S CA -0.319 58.019 58.200 0.230 0.000 0.933 300 S CB -0.786 62.600 63.200 0.311 0.000 0.788 300 S HN -0.188 nan 8.310 nan 0.000 0.488 301 D N 3.114 123.659 120.400 0.243 0.000 2.205 301 D HA -0.187 4.453 4.640 -0.000 0.000 0.190 301 D C 1.805 178.236 176.300 0.219 0.000 1.002 301 D CA 1.535 55.684 54.000 0.247 0.000 0.848 301 D CB -0.173 40.735 40.800 0.180 0.000 0.975 301 D HN 0.401 nan 8.370 nan 0.000 0.449 302 K N -0.723 119.744 120.400 0.112 0.000 2.103 302 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 302 K C 2.291 178.922 176.600 0.052 0.000 1.048 302 K CA 0.789 57.099 56.287 0.038 0.000 0.930 302 K CB -0.333 32.146 32.500 -0.036 0.000 0.716 302 K HN 0.191 nan 8.250 nan 0.000 0.444 303 F N 0.283 120.167 119.950 -0.111 0.000 2.113 303 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 303 F C 1.637 177.220 175.800 -0.362 0.000 1.103 303 F CA 1.289 59.121 58.000 -0.281 0.000 1.248 303 F CB -0.328 38.427 39.000 -0.408 0.000 0.999 303 F HN -0.100 nan 8.300 nan 0.000 0.475 304 F N 0.794 120.730 119.950 -0.024 0.000 2.407 304 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 304 F C 2.270 177.981 175.800 -0.148 0.000 1.097 304 F CA 1.397 59.315 58.000 -0.136 0.000 1.422 304 F CB -1.106 37.904 39.000 0.016 0.000 1.067 304 F HN 0.090 nan 8.300 nan 0.000 0.539 305 T N -2.855 111.733 114.554 0.056 0.000 3.223 305 T HA 0.228 4.578 4.350 -0.000 0.000 0.259 305 T C 0.508 175.117 174.700 -0.152 0.000 1.015 305 T CA -0.059 62.056 62.100 0.026 0.000 0.908 305 T CB -0.779 68.246 68.868 0.263 0.000 1.054 305 T HN 0.081 nan 8.240 nan 0.000 0.567 306 S N 0.084 115.634 115.700 -0.249 0.000 2.687 306 S HA 0.507 4.977 4.470 -0.000 0.000 0.283 306 S C 0.059 174.428 174.600 -0.384 0.000 1.170 306 S CA -0.729 57.346 58.200 -0.209 0.000 1.008 306 S CB 1.158 64.296 63.200 -0.103 0.000 1.026 306 S HN 0.435 nan 8.310 nan 0.000 0.541 307 H N -0.863 118.214 119.070 0.012 0.000 3.046 307 H HA 0.390 4.946 4.556 -0.000 0.000 0.262 307 H C 0.019 175.207 175.328 -0.233 0.000 1.044 307 H CA -0.349 55.624 56.048 -0.124 0.000 1.209 307 H CB 0.148 29.730 29.762 -0.300 0.000 1.507 307 H HN 0.513 nan 8.280 nan 0.000 0.507 308 N N 1.020 119.685 118.700 -0.058 0.000 2.454 308 N HA 0.067 4.807 4.740 -0.000 0.000 0.260 308 N C 1.150 176.518 175.510 -0.236 0.000 1.218 308 N CA 1.429 54.322 53.050 -0.262 0.000 0.904 308 N CB 0.527 38.755 38.487 -0.433 0.000 1.065 308 N HN 0.645 nan 8.380 nan 0.000 0.462 309 G N 2.524 111.177 108.800 -0.245 0.000 2.148 309 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 309 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 309 G C 0.048 174.901 174.900 -0.079 0.000 0.981 309 G CA 0.154 45.162 45.100 -0.153 0.000 0.670 309 G HN 0.500 nan 8.290 nan 0.000 0.528 310 M N 0.620 120.187 119.600 -0.055 0.000 2.249 310 M HA 0.364 4.844 4.480 -0.000 0.000 0.351 310 M C 0.870 177.294 176.300 0.206 0.000 1.180 310 M CA -0.277 55.066 55.300 0.072 0.000 1.127 310 M CB 0.924 33.605 32.600 0.135 0.000 1.546 310 M HN 0.304 nan 8.290 nan 0.000 0.461 311 Q N 0.634 120.566 119.800 0.218 0.000 2.443 311 Q HA 0.302 4.642 4.340 -0.000 0.000 0.232 311 Q C -0.792 175.467 176.000 0.432 0.000 1.026 311 Q CA -0.203 55.790 55.803 0.317 0.000 0.924 311 Q CB 0.820 29.679 28.738 0.201 0.000 1.256 311 Q HN 0.485 nan 8.270 nan 0.000 0.519 312 F N 0.226 120.364 119.950 0.313 0.000 2.410 312 F HA 0.228 4.755 4.527 -0.000 0.000 0.334 312 F C -0.194 175.712 175.800 0.178 0.000 1.134 312 F CA 0.339 58.357 58.000 0.029 0.000 1.227 312 F CB 0.998 39.938 39.000 -0.099 0.000 1.194 312 F HN 0.318 nan 8.300 nan 0.000 0.571 313 S N 1.106 116.620 115.700 -0.310 0.000 2.595 313 S HA 0.717 5.187 4.470 -0.000 0.000 0.281 313 S C -0.778 173.731 174.600 -0.152 0.000 1.117 313 S CA -0.662 57.530 58.200 -0.013 0.000 0.873 313 S CB 2.009 65.208 63.200 -0.003 0.000 1.108 313 S HN 0.800 nan 8.310 nan 0.000 0.477 314 T N -1.333 113.260 114.554 0.064 0.000 2.838 314 T HA 0.482 4.832 4.350 -0.000 0.000 0.292 314 T C 1.148 175.892 174.700 0.073 0.000 1.113 314 T CA -1.029 61.097 62.100 0.043 0.000 1.008 314 T CB 0.730 69.666 68.868 0.113 0.000 1.259 314 T HN 0.850 nan 8.240 nan 0.000 0.520 315 W N 1.745 123.103 121.300 0.097 0.000 2.338 315 W HA -0.110 4.550 4.660 -0.000 0.000 0.304 315 W C 0.435 176.995 176.519 0.068 0.000 1.212 315 W CA 1.927 59.318 57.345 0.076 0.000 1.264 315 W CB -0.993 28.509 29.460 0.071 0.000 1.142 315 W HN 0.733 nan 8.180 nan 0.000 0.512 316 D N -0.134 119.819 120.400 -0.744 0.000 2.336 316 D HA 0.017 4.657 4.640 -0.000 0.000 0.228 316 D C -0.468 175.626 176.300 -0.344 0.000 1.120 316 D CA -0.083 53.509 54.000 -0.680 0.000 0.839 316 D CB -1.138 38.828 40.800 -1.389 0.000 0.932 316 D HN 0.407 nan 8.370 nan 0.000 0.509 317 N N 0.439 119.013 118.700 -0.210 0.000 2.839 317 N HA 0.011 4.751 4.740 -0.000 0.000 0.230 317 N C -1.785 173.635 175.510 -0.150 0.000 1.388 317 N CA -0.414 52.472 53.050 -0.273 0.000 0.747 317 N CB 0.708 38.881 38.487 -0.524 0.000 1.411 317 N HN -0.150 nan 8.380 nan 0.000 0.556 318 D N 1.708 122.050 120.400 -0.097 0.000 2.317 318 D HA 0.190 4.830 4.640 -0.000 0.000 0.252 318 D C -0.443 175.836 176.300 -0.035 0.000 1.174 318 D CA 0.150 54.133 54.000 -0.029 0.000 0.866 318 D CB 0.730 41.523 40.800 -0.011 0.000 1.127 318 D HN 0.605 nan 8.370 nan 0.000 0.467 319 N N 2.386 121.093 118.700 0.013 0.000 2.377 319 N HA 0.089 4.829 4.740 -0.000 0.000 0.259 319 N C -0.705 174.845 175.510 0.066 0.000 1.332 319 N CA -0.581 52.483 53.050 0.023 0.000 0.877 319 N CB 0.655 39.165 38.487 0.040 0.000 1.299 319 N HN 0.421 nan 8.380 nan 0.000 0.501 320 D N -0.024 120.423 120.400 0.079 0.000 2.440 320 D HA 0.148 4.788 4.640 -0.000 0.000 0.269 320 D C 0.328 176.703 176.300 0.126 0.000 1.249 320 D CA -0.216 53.856 54.000 0.119 0.000 1.055 320 D CB 0.715 41.609 40.800 0.158 0.000 1.104 320 D HN -0.288 nan 8.370 nan 0.000 0.561 321 K N -0.637 119.860 120.400 0.160 0.000 2.981 321 K HA 0.247 4.567 4.320 -0.000 0.000 0.213 321 K C -0.978 175.739 176.600 0.195 0.000 1.154 321 K CA -0.562 55.831 56.287 0.177 0.000 1.111 321 K CB -0.541 32.105 32.500 0.244 0.000 0.975 321 K HN 0.360 nan 8.250 nan 0.000 0.462 322 F N 1.809 121.746 119.950 -0.022 0.000 2.565 322 F HA 0.236 4.763 4.527 -0.000 0.000 0.313 322 F C 1.034 176.809 175.800 -0.043 0.000 1.091 322 F CA -1.600 56.357 58.000 -0.072 0.000 0.915 322 F CB 1.674 40.625 39.000 -0.081 0.000 1.208 322 F HN 0.013 nan 8.300 nan 0.000 0.453 323 E N 2.163 122.246 120.200 -0.196 0.000 2.347 323 E HA 0.116 4.466 4.350 -0.000 0.000 0.196 323 E C 0.926 177.169 176.600 -0.595 0.000 1.008 323 E CA 0.728 56.955 56.400 -0.290 0.000 0.852 323 E CB -0.409 29.196 29.700 -0.159 0.000 0.783 323 E HN 0.643 nan 8.360 nan 0.000 0.505 324 G N 0.815 108.727 108.800 -1.480 0.000 2.702 324 G HA2 0.268 4.228 3.960 -0.000 0.000 0.254 324 G HA3 0.268 4.228 3.960 -0.000 0.000 0.254 324 G C -0.821 173.693 174.900 -0.643 0.000 1.380 324 G CA -0.801 43.577 45.100 -1.203 0.000 1.042 324 G HN 0.196 nan 8.290 nan 0.000 0.557 325 N N -1.031 117.514 118.700 -0.258 0.000 2.800 325 N HA 0.224 4.964 4.740 -0.000 0.000 0.240 325 N C 1.091 176.725 175.510 0.207 0.000 1.096 325 N CA -0.699 52.371 53.050 0.033 0.000 0.877 325 N CB 0.510 39.031 38.487 0.056 0.000 1.138 325 N HN 0.331 nan 8.380 nan 0.000 0.509 326 c N 1.588 120.382 118.600 0.324 0.000 2.376 326 c HA -0.227 4.343 4.570 -0.000 0.000 0.275 326 c C 2.758 176.971 174.090 0.205 0.000 1.200 326 c CA 1.543 58.035 56.329 0.272 0.000 1.756 326 c CB -1.141 41.504 42.510 0.225 0.000 2.050 326 c HN 0.883 nan 8.230 nan 0.000 0.460 327 A N -0.119 122.814 122.820 0.189 0.000 1.902 327 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 327 A C 2.211 179.928 177.584 0.221 0.000 1.181 327 A CA 2.050 54.196 52.037 0.182 0.000 0.623 327 A CB -0.584 18.482 19.000 0.111 0.000 0.818 327 A HN 0.597 nan 8.150 nan 0.000 0.443 328 E N 0.344 120.685 120.200 0.235 0.000 2.047 328 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 328 E C 2.138 178.847 176.600 0.180 0.000 0.987 328 E CA 1.734 58.273 56.400 0.233 0.000 0.799 328 E CB -0.394 29.446 29.700 0.234 0.000 0.752 328 E HN 0.777 nan 8.360 nan 0.000 0.449 329 Q N -0.046 119.871 119.800 0.196 0.000 2.119 329 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 329 Q C 1.280 177.406 176.000 0.210 0.000 0.972 329 Q CA 1.362 57.293 55.803 0.213 0.000 0.847 329 Q CB 0.066 28.969 28.738 0.276 0.000 0.903 329 Q HN 0.204 nan 8.270 nan 0.000 0.433 330 D N -0.683 119.835 120.400 0.197 0.000 2.350 330 D HA 0.098 4.738 4.640 -0.000 0.000 0.213 330 D C 0.465 176.892 176.300 0.212 0.000 1.031 330 D CA 0.719 54.839 54.000 0.200 0.000 0.861 330 D CB 0.534 41.418 40.800 0.139 0.000 0.926 330 D HN 0.338 nan 8.370 nan 0.000 0.520 331 G N 1.420 110.337 108.800 0.195 0.000 2.324 331 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.292 331 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.292 331 G C 0.228 175.250 174.900 0.203 0.000 1.079 331 G CA 0.649 45.855 45.100 0.176 0.000 1.026 331 G HN 0.544 nan 8.290 nan 0.000 0.506 332 S N -1.645 114.184 115.700 0.216 0.000 2.703 332 S HA 0.887 5.357 4.470 -0.000 0.000 0.273 332 S C -0.168 174.449 174.600 0.029 0.000 1.178 332 S CA 0.021 58.329 58.200 0.180 0.000 0.838 332 S CB 1.626 64.880 63.200 0.089 0.000 1.178 332 S HN 1.862 nan 8.310 nan 0.000 0.494 333 G N 0.106 108.756 108.800 -0.250 0.000 2.557 333 G HA2 0.611 4.571 3.960 -0.000 0.000 0.310 333 G HA3 0.611 4.571 3.960 -0.000 0.000 0.310 333 G C -1.391 172.862 174.900 -1.077 0.000 1.328 333 G CA -0.626 43.817 45.100 -1.095 0.000 0.945 333 G HN 0.654 nan 8.290 nan 0.000 0.494 334 W N 2.979 123.332 121.300 -1.578 0.000 2.959 334 W HA 0.383 5.043 4.660 -0.000 0.000 0.358 334 W C -1.255 174.671 176.519 -0.988 0.000 1.228 334 W CA -1.324 55.334 57.345 -1.144 0.000 1.183 334 W CB 1.463 30.742 29.460 -0.302 0.000 1.467 334 W HN 0.412 nan 8.180 nan 0.000 0.578 335 W N 4.853 125.695 121.300 -0.762 0.000 2.085 335 W HA 0.229 4.889 4.660 -0.000 0.000 0.392 335 W C -0.099 176.472 176.519 0.088 0.000 0.862 335 W CA -0.458 56.698 57.345 -0.315 0.000 1.542 335 W CB -0.038 29.210 29.460 -0.353 0.000 1.672 335 W HN -0.124 nan 8.180 nan 0.000 0.309 336 M N 2.344 122.124 119.600 0.300 0.000 2.217 336 M HA 0.010 4.490 4.480 -0.000 0.000 0.354 336 M C 0.551 176.996 176.300 0.242 0.000 1.225 336 M CA 0.302 55.828 55.300 0.377 0.000 1.137 336 M CB 0.562 33.310 32.600 0.247 0.000 1.576 336 M HN 0.184 nan 8.290 nan 0.000 0.461 337 N N 2.999 121.799 118.700 0.168 0.000 2.791 337 N HA 0.111 4.851 4.740 -0.000 0.000 0.265 337 N C -0.573 174.978 175.510 0.068 0.000 1.580 337 N CA -0.127 52.962 53.050 0.064 0.000 0.809 337 N CB 0.242 38.670 38.487 -0.097 0.000 1.178 337 N HN 0.640 nan 8.380 nan 0.000 0.499 338 K N 0.874 121.298 120.400 0.040 0.000 3.356 338 K HA -0.258 4.062 4.320 -0.000 0.000 0.270 338 K C -0.362 176.089 176.600 -0.248 0.000 0.901 338 K CA 0.766 56.944 56.287 -0.181 0.000 0.688 338 K CB -1.444 30.953 32.500 -0.172 0.000 1.460 338 K HN 0.606 nan 8.250 nan 0.000 0.458 339 c N -1.332 117.103 118.600 -0.276 0.000 2.508 339 c HA 0.263 4.833 4.570 -0.000 0.000 0.407 339 c C 0.420 174.549 174.090 0.064 0.000 1.494 339 c CA 0.641 56.875 56.329 -0.158 0.000 2.531 339 c CB -0.153 42.197 42.510 -0.266 0.000 2.480 339 c HN 0.904 nan 8.230 nan 0.000 0.614 340 H N -2.380 116.733 119.070 0.071 0.000 2.981 340 H HA 0.707 5.263 4.556 -0.000 0.000 0.327 340 H C -0.338 175.199 175.328 0.349 0.000 1.342 340 H CA 0.019 56.258 56.048 0.318 0.000 1.123 340 H CB 0.914 30.969 29.762 0.488 0.000 1.851 340 H HN -0.011 nan 8.280 nan 0.000 0.531 341 A N 0.192 123.477 122.820 0.775 0.000 2.377 341 A HA 0.552 4.872 4.320 -0.000 0.000 0.209 341 A C 0.764 178.560 177.584 0.354 0.000 1.359 341 A CA 0.418 52.789 52.037 0.557 0.000 1.026 341 A CB 0.106 19.307 19.000 0.335 0.000 1.224 341 A HN 1.047 nan 8.150 nan 0.000 0.528 342 G N -0.438 108.610 108.800 0.413 0.000 2.574 342 G HA2 0.515 4.475 3.960 -0.000 0.000 0.306 342 G HA3 0.515 4.475 3.960 -0.000 0.000 0.306 342 G C -1.112 173.955 174.900 0.279 0.000 1.334 342 G CA -0.089 45.124 45.100 0.187 0.000 0.954 342 G HN 0.299 nan 8.290 nan 0.000 0.500 343 H N 4.461 123.398 119.070 -0.221 0.000 2.538 343 H HA 0.158 4.714 4.556 -0.000 0.000 0.239 343 H C 0.175 174.935 175.328 -0.947 0.000 1.401 343 H CA -0.453 54.933 56.048 -1.103 0.000 1.499 343 H CB 0.817 29.852 29.762 -1.213 0.000 1.624 343 H HN 0.394 nan 8.280 nan 0.000 0.524 344 L N 1.655 122.175 121.223 -1.172 0.000 2.599 344 L HA 0.045 4.385 4.340 -0.000 0.000 0.230 344 L C 0.692 177.193 176.870 -0.614 0.000 1.141 344 L CA 0.248 54.753 54.840 -0.559 0.000 0.877 344 L CB -0.149 41.843 42.059 -0.113 0.000 1.009 344 L HN 0.321 nan 8.230 nan 0.000 0.447 345 N N 0.407 118.547 118.700 -0.933 0.000 2.234 345 N HA 0.131 4.871 4.740 -0.000 0.000 0.227 345 N C 0.809 175.999 175.510 -0.533 0.000 1.151 345 N CA 0.052 52.820 53.050 -0.470 0.000 0.865 345 N CB 0.719 39.213 38.487 0.011 0.000 1.066 345 N HN 0.177 nan 8.380 nan 0.000 0.515 346 G N -0.271 108.075 108.800 -0.757 0.000 2.611 346 G HA2 0.256 4.216 3.960 -0.000 0.000 0.273 346 G HA3 0.256 4.216 3.960 -0.000 0.000 0.273 346 G C 0.076 174.889 174.900 -0.145 0.000 1.305 346 G CA -0.351 44.544 45.100 -0.343 0.000 1.010 346 G HN -0.003 nan 8.290 nan 0.000 0.509 347 V N -0.051 119.819 119.914 -0.074 0.000 2.655 347 V HA 0.030 4.150 4.120 -0.000 0.000 0.300 347 V C -0.203 175.699 176.094 -0.320 0.000 1.044 347 V CA 0.049 62.219 62.300 -0.216 0.000 1.095 347 V CB 0.730 32.318 31.823 -0.391 0.000 0.952 347 V HN 0.505 nan 8.190 nan 0.000 0.485 348 Y N 5.608 125.693 120.300 -0.359 0.000 2.383 348 Y HA 0.445 4.995 4.550 -0.000 0.000 0.344 348 Y C -0.583 175.126 175.900 -0.318 0.000 0.986 348 Y CA -0.481 57.481 58.100 -0.229 0.000 1.175 348 Y CB 0.452 38.847 38.460 -0.109 0.000 1.152 348 Y HN 0.565 nan 8.280 nan 0.000 0.511 349 Y N 4.162 124.274 120.300 -0.314 0.000 2.328 349 Y HA 0.302 4.852 4.550 -0.000 0.000 0.337 349 Y C 0.125 175.813 175.900 -0.353 0.000 0.966 349 Y CA -1.021 56.919 58.100 -0.267 0.000 1.136 349 Y CB 1.217 39.464 38.460 -0.356 0.000 1.170 349 Y HN 0.513 nan 8.280 nan 0.000 0.470 350 Q N 1.268 121.015 119.800 -0.089 0.000 2.337 350 Q HA 0.372 4.712 4.340 -0.000 0.000 0.270 350 Q C 1.091 176.515 176.000 -0.959 0.000 1.002 350 Q CA 1.551 57.140 55.803 -0.356 0.000 0.888 350 Q CB 0.659 29.340 28.738 -0.094 0.000 1.222 350 Q HN 0.952 nan 8.270 nan 0.000 0.400 351 G N 1.948 109.416 108.800 -2.221 0.000 2.184 351 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 351 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 351 G C 0.888 174.809 174.900 -1.631 0.000 0.975 351 G CA 0.623 44.741 45.100 -1.637 0.000 0.642 351 G HN 1.623 nan 8.290 nan 0.000 0.536 352 G N -1.548 106.244 108.800 -1.680 0.000 3.444 352 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.222 352 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.222 352 G C 0.699 175.238 174.900 -0.601 0.000 1.358 352 G CA 1.005 45.405 45.100 -1.166 0.000 0.880 352 G HN 1.725 nan 8.290 nan 0.000 0.555 353 T N 2.251 116.591 114.554 -0.357 0.000 2.901 353 T HA 0.555 4.905 4.350 -0.000 0.000 0.301 353 T C -0.185 174.492 174.700 -0.037 0.000 1.012 353 T CA 1.091 63.156 62.100 -0.060 0.000 1.135 353 T CB 0.530 69.387 68.868 -0.019 0.000 0.936 353 T HN 1.101 nan 8.240 nan 0.000 0.539 354 Y N 0.056 120.238 120.300 -0.198 0.000 2.705 354 Y HA 0.769 5.319 4.550 -0.000 0.000 0.332 354 Y C -0.545 175.251 175.900 -0.174 0.000 1.221 354 Y CA -1.528 56.384 58.100 -0.313 0.000 1.059 354 Y CB 0.873 38.823 38.460 -0.850 0.000 1.298 354 Y HN 0.635 nan 8.280 nan 0.000 0.459 355 S N -0.452 115.064 115.700 -0.307 0.000 2.638 355 S HA 0.379 4.849 4.470 -0.000 0.000 0.274 355 S C -0.073 174.229 174.600 -0.496 0.000 1.157 355 S CA -0.681 57.156 58.200 -0.605 0.000 0.826 355 S CB 1.978 64.911 63.200 -0.446 0.000 1.139 355 S HN 0.887 nan 8.310 nan 0.000 0.474 356 K N 0.694 120.599 120.400 -0.825 0.000 2.113 356 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 356 K C 2.171 178.702 176.600 -0.116 0.000 1.047 356 K CA 1.533 57.630 56.287 -0.317 0.000 0.928 356 K CB -1.030 31.303 32.500 -0.277 0.000 0.716 356 K HN 0.651 nan 8.250 nan 0.000 0.446 357 A N 2.402 125.125 122.820 -0.162 0.000 1.903 357 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 357 A C 2.401 179.986 177.584 0.001 0.000 1.191 357 A CA 2.562 54.552 52.037 -0.079 0.000 0.638 357 A CB -0.927 18.015 19.000 -0.096 0.000 0.823 357 A HN 0.465 nan 8.150 nan 0.000 0.451 358 S N -0.097 115.627 115.700 0.039 0.000 2.382 358 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 358 S C 1.429 176.155 174.600 0.209 0.000 1.027 358 S CA 1.131 59.412 58.200 0.135 0.000 0.991 358 S CB -1.418 61.900 63.200 0.196 0.000 0.823 358 S HN 0.961 nan 8.310 nan 0.000 0.469 359 T N 1.196 115.897 114.554 0.244 0.000 2.795 359 T HA 0.160 4.510 4.350 -0.000 0.000 0.314 359 T C -1.396 173.403 174.700 0.165 0.000 1.069 359 T CA -0.900 61.374 62.100 0.290 0.000 1.071 359 T CB 0.517 69.606 68.868 0.368 0.000 0.988 359 T HN 0.093 nan 8.240 nan 0.000 0.543 360 P HA 0.180 nan 4.420 nan 0.000 0.232 360 P C 0.703 178.044 177.300 0.069 0.000 1.170 360 P CA 0.375 63.532 63.100 0.096 0.000 0.824 360 P CB 0.458 32.217 31.700 0.098 0.000 0.896 361 N N -1.061 117.687 118.700 0.080 0.000 2.227 361 N HA 0.126 4.866 4.740 -0.000 0.000 0.196 361 N C 1.282 176.691 175.510 -0.169 0.000 1.142 361 N CA 1.003 54.066 53.050 0.022 0.000 0.887 361 N CB 1.183 39.766 38.487 0.159 0.000 1.022 361 N HN 0.202 nan 8.380 nan 0.000 0.500 362 G N 0.420 109.156 108.800 -0.106 0.000 2.238 362 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 362 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 362 G C -0.335 174.499 174.900 -0.109 0.000 0.996 362 G CA -0.243 44.744 45.100 -0.189 0.000 0.632 362 G HN 0.272 nan 8.290 nan 0.000 0.503 363 Y N 2.555 122.954 120.300 0.164 0.000 2.354 363 Y HA 0.467 5.017 4.550 -0.000 0.000 0.322 363 Y C 0.731 176.702 175.900 0.118 0.000 1.253 363 Y CA -1.031 57.137 58.100 0.114 0.000 1.272 363 Y CB 0.482 38.926 38.460 -0.026 0.000 1.255 363 Y HN 0.242 nan 8.280 nan 0.000 0.500 364 D N 1.273 121.670 120.400 -0.006 0.000 2.368 364 D HA -0.074 4.566 4.640 -0.000 0.000 0.268 364 D C -0.161 176.203 176.300 0.107 0.000 1.298 364 D CA -0.074 53.760 54.000 -0.277 0.000 0.938 364 D CB 0.185 40.418 40.800 -0.945 0.000 1.101 364 D HN 0.747 nan 8.370 nan 0.000 0.509 365 N N 1.672 120.559 118.700 0.312 0.000 2.291 365 N HA 0.134 4.874 4.740 -0.000 0.000 0.244 365 N C 0.626 176.286 175.510 0.249 0.000 1.216 365 N CA -0.637 52.556 53.050 0.238 0.000 0.879 365 N CB 0.483 39.121 38.487 0.253 0.000 1.167 365 N HN 0.373 nan 8.380 nan 0.000 0.515 366 G N 0.330 109.249 108.800 0.198 0.000 2.553 366 G HA2 0.428 4.388 3.960 -0.000 0.000 0.278 366 G HA3 0.428 4.388 3.960 -0.000 0.000 0.278 366 G C -0.132 174.830 174.900 0.103 0.000 1.349 366 G CA -0.749 44.392 45.100 0.068 0.000 1.037 366 G HN 0.267 nan 8.290 nan 0.000 0.508 367 I N 1.429 122.009 120.570 0.016 0.000 2.241 367 I HA 0.213 4.383 4.170 -0.000 0.000 0.294 367 I C 0.184 176.366 176.117 0.107 0.000 1.145 367 I CA 0.117 61.398 61.300 -0.032 0.000 1.261 367 I CB -0.390 37.554 38.000 -0.094 0.000 1.475 367 I HN 0.292 nan 8.210 nan 0.000 0.533 368 I N 2.620 123.282 120.570 0.154 0.000 2.648 368 I HA 0.540 4.710 4.170 -0.000 0.000 0.304 368 I C -0.999 175.353 176.117 0.391 0.000 1.009 368 I CA -0.524 60.934 61.300 0.263 0.000 1.114 368 I CB 2.680 40.814 38.000 0.223 0.000 1.293 368 I HN 0.572 nan 8.210 nan 0.000 0.449 369 W N 6.023 127.422 121.300 0.165 0.000 2.162 369 W HA 0.442 5.101 4.660 -0.000 0.000 0.292 369 W C 0.445 177.037 176.519 0.122 0.000 0.998 369 W CA -0.323 57.117 57.345 0.159 0.000 1.570 369 W CB 1.836 31.392 29.460 0.158 0.000 1.644 369 W HN 0.961 nan 8.180 nan 0.000 0.360 370 A N 1.674 124.457 122.820 -0.062 0.000 1.929 370 A HA -0.351 3.969 4.320 -0.000 0.000 0.221 370 A C 2.008 179.307 177.584 -0.476 0.000 1.211 370 A CA 3.254 55.090 52.037 -0.335 0.000 0.657 370 A CB -1.058 17.624 19.000 -0.528 0.000 0.827 370 A HN 0.611 nan 8.150 nan 0.000 0.462 371 T N -6.110 108.288 114.554 -0.259 0.000 3.098 371 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 371 T C 1.195 176.046 174.700 0.252 0.000 1.145 371 T CA 1.372 63.495 62.100 0.039 0.000 1.092 371 T CB -0.217 68.712 68.868 0.101 0.000 0.908 371 T HN 0.672 nan 8.240 nan 0.000 0.526 372 W N 1.575 122.940 121.300 0.108 0.000 2.968 372 W HA 0.452 5.112 4.660 -0.000 0.000 0.253 372 W C -0.132 176.415 176.519 0.046 0.000 1.150 372 W CA -0.341 57.090 57.345 0.144 0.000 1.463 372 W CB 0.860 30.461 29.460 0.235 0.000 0.906 372 W HN -0.092 nan 8.180 nan 0.000 0.650 373 K N -0.372 120.063 120.400 0.059 0.000 2.579 373 K HA 0.183 4.503 4.320 -0.000 0.000 0.284 373 K C -0.737 175.834 176.600 -0.049 0.000 0.990 373 K CA -0.710 55.484 56.287 -0.154 0.000 0.880 373 K CB 1.266 33.610 32.500 -0.260 0.000 1.488 373 K HN -0.333 nan 8.250 nan 0.000 0.425 374 T N 0.494 115.019 114.554 -0.048 0.000 2.926 374 T HA 0.025 4.375 4.350 -0.000 0.000 0.307 374 T C 1.429 176.139 174.700 0.017 0.000 1.059 374 T CA 0.125 62.225 62.100 0.000 0.000 1.122 374 T CB 0.420 69.332 68.868 0.074 0.000 0.972 374 T HN 0.638 nan 8.240 nan 0.000 0.545 375 R N 2.390 122.829 120.500 -0.101 0.000 2.249 375 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 375 R C 0.806 176.838 176.300 -0.446 0.000 1.121 375 R CA 1.376 57.321 56.100 -0.258 0.000 0.997 375 R CB -0.355 29.663 30.300 -0.469 0.000 0.867 375 R HN 0.733 nan 8.270 nan 0.000 0.465 376 W N 0.092 121.342 121.300 -0.085 0.000 3.447 376 W HA 0.220 4.880 4.660 -0.000 0.000 0.348 376 W C -0.440 175.971 176.519 -0.181 0.000 1.220 376 W CA -0.815 56.257 57.345 -0.455 0.000 1.809 376 W CB 0.037 29.211 29.460 -0.477 0.000 1.040 376 W HN 0.018 nan 8.180 nan 0.000 0.735 377 Y N 0.663 121.059 120.300 0.161 0.000 2.346 377 Y HA 0.505 5.055 4.550 -0.000 0.000 0.332 377 Y C -0.362 175.720 175.900 0.303 0.000 0.985 377 Y CA -1.240 56.991 58.100 0.219 0.000 1.112 377 Y CB 1.442 39.963 38.460 0.101 0.000 1.170 377 Y HN -0.300 nan 8.280 nan 0.000 0.447 378 S N 6.862 122.566 115.700 0.008 0.000 2.451 378 S HA 0.541 5.011 4.470 -0.000 0.000 0.301 378 S C -0.302 174.325 174.600 0.045 0.000 1.116 378 S CA -0.866 57.364 58.200 0.050 0.000 1.093 378 S CB 0.251 63.434 63.200 -0.027 0.000 1.017 378 S HN 0.666 nan 8.310 nan 0.000 0.482 379 M N 3.889 123.566 119.600 0.129 0.000 2.245 379 M HA 0.139 4.619 4.480 -0.000 0.000 0.312 379 M C 1.471 177.699 176.300 -0.119 0.000 1.070 379 M CA 0.575 55.937 55.300 0.104 0.000 1.162 379 M CB -0.065 32.591 32.600 0.093 0.000 1.448 379 M HN 0.739 nan 8.290 nan 0.000 0.446 380 K N 0.978 121.102 120.400 -0.460 0.000 2.128 380 K HA 0.069 4.389 4.320 -0.000 0.000 0.202 380 K C -0.074 176.358 176.600 -0.280 0.000 1.050 380 K CA 1.079 56.841 56.287 -0.876 0.000 0.966 380 K CB 0.577 32.373 32.500 -1.174 0.000 0.759 380 K HN 0.513 nan 8.250 nan 0.000 0.454 381 K N -0.264 120.010 120.400 -0.209 0.000 2.508 381 K HA 0.302 4.622 4.320 -0.000 0.000 0.260 381 K C -1.318 175.196 176.600 -0.142 0.000 0.949 381 K CA -0.631 55.572 56.287 -0.139 0.000 0.834 381 K CB 2.443 34.845 32.500 -0.163 0.000 1.365 381 K HN -0.201 nan 8.250 nan 0.000 0.437 382 T N 0.693 115.150 114.554 -0.162 0.000 2.916 382 T HA 0.524 4.874 4.350 -0.000 0.000 0.305 382 T C -1.396 173.159 174.700 -0.241 0.000 1.119 382 T CA -0.480 61.498 62.100 -0.205 0.000 1.008 382 T CB 1.945 70.706 68.868 -0.179 0.000 1.129 382 T HN 0.529 nan 8.240 nan 0.000 0.480 383 T N 3.027 117.410 114.554 -0.286 0.000 2.952 383 T HA 0.591 4.941 4.350 -0.000 0.000 0.305 383 T C -0.986 173.486 174.700 -0.379 0.000 1.064 383 T CA -0.612 61.295 62.100 -0.321 0.000 1.008 383 T CB 1.239 69.926 68.868 -0.301 0.000 1.078 383 T HN 0.436 nan 8.240 nan 0.000 0.459 384 M N 3.533 122.839 119.600 -0.489 0.000 2.253 384 M HA 0.552 5.032 4.480 -0.000 0.000 0.314 384 M C -0.756 175.086 176.300 -0.762 0.000 1.019 384 M CA -0.735 54.152 55.300 -0.687 0.000 0.932 384 M CB 2.064 34.112 32.600 -0.920 0.000 1.606 384 M HN 0.606 nan 8.290 nan 0.000 0.430 385 K N 3.641 123.778 120.400 -0.438 0.000 2.562 385 K HA 0.794 5.114 4.320 -0.000 0.000 0.267 385 K C -1.497 175.241 176.600 0.230 0.000 0.938 385 K CA -0.964 55.279 56.287 -0.074 0.000 0.840 385 K CB 2.085 34.560 32.500 -0.041 0.000 1.390 385 K HN 0.783 nan 8.250 nan 0.000 0.428 386 I N -0.346 120.431 120.570 0.346 0.000 2.846 386 I HA 0.762 4.932 4.170 -0.000 0.000 0.307 386 I C -1.015 175.290 176.117 0.314 0.000 1.053 386 I CA -1.278 60.222 61.300 0.333 0.000 1.050 386 I CB 1.887 39.987 38.000 0.167 0.000 1.239 386 I HN 0.831 nan 8.210 nan 0.000 0.439 387 I N 3.609 124.329 120.570 0.251 0.000 2.841 387 I HA 0.466 4.636 4.170 -0.000 0.000 0.298 387 I C -2.758 173.435 176.117 0.127 0.000 1.304 387 I CA -2.165 59.118 61.300 -0.029 0.000 1.019 387 I CB 3.284 40.796 38.000 -0.813 0.000 1.282 387 I HN 0.425 nan 8.210 nan 0.000 0.432 388 P HA 0.035 nan 4.420 nan 0.000 0.262 388 P C 0.144 177.398 177.300 -0.076 0.000 1.199 388 P CA 0.139 63.098 63.100 -0.234 0.000 0.763 388 P CB 0.146 31.662 31.700 -0.307 0.000 0.790 389 F N 4.916 124.779 119.950 -0.145 0.000 2.307 389 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 389 F C 1.479 177.226 175.800 -0.088 0.000 1.076 389 F CA 1.696 59.646 58.000 -0.083 0.000 1.383 389 F CB -0.666 38.313 39.000 -0.035 0.000 1.055 389 F HN 0.309 nan 8.300 nan 0.000 0.526 390 N N -0.302 118.313 118.700 -0.142 0.000 2.520 390 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 390 N C 1.522 176.897 175.510 -0.225 0.000 1.068 390 N CA 0.732 53.662 53.050 -0.200 0.000 0.911 390 N CB -0.583 37.831 38.487 -0.121 0.000 0.961 390 N HN 0.064 nan 8.380 nan 0.000 0.446 391 R N -0.155 120.206 120.500 -0.232 0.000 2.299 391 R HA 0.300 4.640 4.340 -0.000 0.000 0.197 391 R C 0.836 176.999 176.300 -0.228 0.000 0.971 391 R CA 0.527 56.489 56.100 -0.231 0.000 1.030 391 R CB -0.077 30.045 30.300 -0.297 0.000 0.932 391 R HN 0.391 nan 8.270 nan 0.000 0.477 392 L N -1.225 119.823 121.223 -0.292 0.000 2.878 392 L HA 0.272 4.612 4.340 -0.000 0.000 0.253 392 L C 0.545 177.218 176.870 -0.328 0.000 1.135 392 L CA -0.156 54.525 54.840 -0.266 0.000 0.943 392 L CB 0.214 42.138 42.059 -0.225 0.000 1.307 392 L HN -0.053 nan 8.230 nan 0.000 0.545 393 T N 0.000 114.306 114.554 -0.413 0.000 3.816 393 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 393 T CA 0.000 61.901 62.100 -0.332 0.000 1.349 393 T CB 0.000 68.698 68.868 -0.283 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658