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 3hus_1_F 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 KFFTSHKGMQ FSTWDNDNDK FEGNcAEQDG SGWWMNKcHA GHLNGVYYQG DATA SEQUENCE GTYSKASTPN GYDNGIIWAT WKTRWYSMKK TTMKIIPFNR LTI 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 0.000 174.614 174.700 -0.143 0.000 1.109 102 T CA 0.000 62.043 62.100 -0.094 0.000 1.349 102 T CB 0.000 68.780 68.868 -0.146 0.000 0.612 103 H N 1.131 120.204 119.070 0.005 0.000 2.555 103 H HA 0.195 4.751 4.556 0.000 0.000 0.269 103 H C 0.887 176.227 175.328 0.019 0.000 0.988 103 H CA 0.896 56.952 56.048 0.013 0.000 1.178 103 H CB 0.231 30.000 29.762 0.010 0.000 1.373 103 H HN 0.244 nan 8.280 nan 0.000 0.588 104 D N -0.311 120.148 120.400 0.099 0.000 2.395 104 D HA 0.074 4.714 4.640 0.000 0.000 0.226 104 D C 0.678 177.003 176.300 0.043 0.000 1.146 104 D CA 0.064 54.105 54.000 0.068 0.000 0.830 104 D CB 0.370 41.202 40.800 0.053 0.000 0.958 104 D HN 0.048 nan 8.370 nan 0.000 0.501 105 S N -1.827 113.889 115.700 0.027 0.000 2.679 105 S HA 0.021 4.491 4.470 0.000 0.000 0.258 105 S C 1.409 176.011 174.600 0.003 0.000 1.068 105 S CA 0.112 58.308 58.200 -0.007 0.000 1.115 105 S CB 0.770 63.935 63.200 -0.059 0.000 1.078 105 S HN 0.273 nan 8.310 nan 0.000 0.603 106 S N 0.198 115.936 115.700 0.063 0.000 2.631 106 S HA 0.329 4.799 4.470 0.000 0.000 0.246 106 S C 1.450 176.175 174.600 0.208 0.000 1.068 106 S CA -0.262 58.032 58.200 0.156 0.000 0.995 106 S CB -0.186 63.061 63.200 0.079 0.000 0.944 106 S HN 0.195 nan 8.310 nan 0.000 0.529 107 I N 2.408 123.066 120.570 0.148 0.000 2.133 107 I HA 0.018 4.188 4.170 0.000 0.000 0.238 107 I C 2.818 178.993 176.117 0.096 0.000 1.074 107 I CA 1.504 62.872 61.300 0.114 0.000 1.342 107 I CB -0.749 37.309 38.000 0.097 0.000 1.053 107 I HN 0.322 nan 8.210 nan 0.000 0.404 108 R N -0.314 120.249 120.500 0.104 0.000 2.236 108 R HA -0.186 4.154 4.340 0.000 0.000 0.208 108 R C 2.347 178.717 176.300 0.116 0.000 1.036 108 R CA 0.671 56.824 56.100 0.089 0.000 1.001 108 R CB -0.339 30.008 30.300 0.077 0.000 0.896 108 R HN 0.341 nan 8.270 nan 0.000 0.464 109 Y N 0.132 120.450 120.300 0.030 0.000 2.293 109 Y HA -0.082 4.468 4.550 0.000 0.000 0.291 109 Y C 1.353 177.277 175.900 0.040 0.000 1.137 109 Y CA 1.373 59.491 58.100 0.030 0.000 1.202 109 Y CB 0.007 38.479 38.460 0.020 0.000 0.990 109 Y HN 0.019 nan 8.280 nan 0.000 0.537 110 L N 0.481 121.656 121.223 -0.081 0.000 2.156 110 L HA -0.183 4.157 4.340 0.000 0.000 0.208 110 L C 2.514 179.338 176.870 -0.077 0.000 1.095 110 L CA 1.608 56.358 54.840 -0.149 0.000 0.770 110 L CB -0.502 41.548 42.059 -0.015 0.000 0.914 110 L HN 0.407 nan 8.230 nan 0.000 0.439 111 Q N -0.433 119.358 119.800 -0.015 0.000 2.432 111 Q HA -0.159 4.181 4.340 0.000 0.000 0.205 111 Q C 1.747 177.796 176.000 0.081 0.000 0.945 111 Q CA 0.705 56.548 55.803 0.068 0.000 0.924 111 Q CB -0.097 28.666 28.738 0.042 0.000 1.016 111 Q HN 0.500 nan 8.270 nan 0.000 0.503 112 E N 0.943 121.138 120.200 -0.008 0.000 2.072 112 E HA -0.165 4.185 4.350 0.000 0.000 0.190 112 E C 1.673 178.229 176.600 -0.073 0.000 0.982 112 E CA 0.820 57.205 56.400 -0.026 0.000 0.803 112 E CB 0.078 29.769 29.700 -0.016 0.000 0.755 112 E HN 0.418 nan 8.360 nan 0.000 0.453 113 I N 0.489 120.958 120.570 -0.168 0.000 2.761 113 I HA -0.152 4.018 4.170 0.000 0.000 0.261 113 I C 1.879 177.967 176.117 -0.050 0.000 1.198 113 I CA 0.629 61.835 61.300 -0.157 0.000 1.482 113 I CB -0.168 37.657 38.000 -0.291 0.000 1.100 113 I HN 0.233 nan 8.210 nan 0.000 0.445 114 Y N 1.036 121.267 120.300 -0.115 0.000 2.220 114 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 114 Y C 2.067 177.936 175.900 -0.052 0.000 1.129 114 Y CA 2.061 60.118 58.100 -0.071 0.000 1.161 114 Y CB -0.651 37.774 38.460 -0.059 0.000 0.997 114 Y HN 0.236 nan 8.280 nan 0.000 0.522 115 N N -0.908 117.715 118.700 -0.129 0.000 2.309 115 N HA -0.169 4.571 4.740 0.000 0.000 0.182 115 N C 1.942 177.355 175.510 -0.163 0.000 1.018 115 N CA 0.962 53.898 53.050 -0.189 0.000 0.876 115 N CB -0.212 38.252 38.487 -0.039 0.000 0.972 115 N HN 0.255 nan 8.380 nan 0.000 0.434 116 S N 0.588 116.219 115.700 -0.116 0.000 2.406 116 S HA 0.010 4.480 4.470 0.000 0.000 0.228 116 S C 1.566 176.101 174.600 -0.109 0.000 1.020 116 S CA 1.014 59.160 58.200 -0.091 0.000 0.965 116 S CB -0.189 62.972 63.200 -0.065 0.000 0.798 116 S HN 0.317 nan 8.310 nan 0.000 0.488 117 N N 0.902 119.516 118.700 -0.142 0.000 2.106 117 N HA -0.062 4.678 4.740 0.000 0.000 0.188 117 N C 1.460 176.865 175.510 -0.176 0.000 1.029 117 N CA 1.158 54.126 53.050 -0.137 0.000 0.848 117 N CB -0.209 38.210 38.487 -0.114 0.000 1.007 117 N HN 0.329 nan 8.380 nan 0.000 0.423 118 N N 1.187 119.709 118.700 -0.297 0.000 2.104 118 N HA -0.184 4.556 4.740 0.000 0.000 0.190 118 N C 1.737 177.152 175.510 -0.159 0.000 1.024 118 N CA 1.016 53.902 53.050 -0.273 0.000 0.853 118 N CB -0.382 37.861 38.487 -0.407 0.000 1.008 118 N HN 0.256 nan 8.380 nan 0.000 0.424 119 Q N 1.151 120.868 119.800 -0.137 0.000 2.119 119 Q HA 0.023 4.363 4.340 0.000 0.000 0.201 119 Q C 1.563 177.523 176.000 -0.068 0.000 0.972 119 Q CA 1.521 57.271 55.803 -0.087 0.000 0.847 119 Q CB 0.026 28.721 28.738 -0.072 0.000 0.903 119 Q HN 0.263 nan 8.270 nan 0.000 0.433 120 K N -0.479 119.879 120.400 -0.071 0.000 2.148 120 K HA -0.033 4.287 4.320 0.000 0.000 0.204 120 K C 1.961 178.532 176.600 -0.048 0.000 1.050 120 K CA 1.173 57.429 56.287 -0.052 0.000 0.942 120 K CB -0.048 32.423 32.500 -0.048 0.000 0.724 120 K HN 0.269 nan 8.250 nan 0.000 0.446 121 I N 0.373 120.907 120.570 -0.060 0.000 2.252 121 I HA -0.245 3.925 4.170 0.000 0.000 0.245 121 I C 2.110 178.202 176.117 -0.041 0.000 1.102 121 I CA 0.884 62.154 61.300 -0.049 0.000 1.385 121 I CB -0.184 37.781 38.000 -0.058 0.000 1.064 121 I HN -0.101 nan 8.210 nan 0.000 0.414 122 V N 1.308 121.194 119.914 -0.048 0.000 2.343 122 V HA -0.263 3.857 4.120 0.000 0.000 0.247 122 V C 2.097 178.173 176.094 -0.029 0.000 1.051 122 V CA 1.915 64.192 62.300 -0.037 0.000 1.036 122 V CB -0.855 30.943 31.823 -0.041 0.000 0.654 122 V HN 0.450 nan 8.190 nan 0.000 0.451 123 N N -0.024 118.657 118.700 -0.031 0.000 2.244 123 N HA -0.103 4.637 4.740 0.000 0.000 0.183 123 N C 1.558 177.056 175.510 -0.020 0.000 1.016 123 N CA 1.005 54.041 53.050 -0.024 0.000 0.866 123 N CB -0.417 38.055 38.487 -0.025 0.000 0.980 123 N HN 0.394 nan 8.380 nan 0.000 0.430 124 L N 1.391 122.600 121.223 -0.022 0.000 2.072 124 L HA 0.010 4.350 4.340 0.000 0.000 0.205 124 L C 1.720 178.581 176.870 -0.016 0.000 1.079 124 L CA 1.645 56.474 54.840 -0.018 0.000 0.752 124 L CB -0.330 41.718 42.059 -0.019 0.000 0.906 124 L HN -0.045 nan 8.230 nan 0.000 0.436 125 K N -0.420 119.970 120.400 -0.017 0.000 2.147 125 K HA -0.175 4.145 4.320 0.000 0.000 0.205 125 K C 1.912 178.505 176.600 -0.012 0.000 1.049 125 K CA 1.699 57.977 56.287 -0.014 0.000 0.936 125 K CB -0.081 32.410 32.500 -0.016 0.000 0.722 125 K HN 0.485 nan 8.250 nan 0.000 0.446 126 E N 0.467 120.659 120.200 -0.013 0.000 2.152 126 E HA -0.114 4.236 4.350 0.000 0.000 0.192 126 E C 1.662 178.256 176.600 -0.010 0.000 0.983 126 E CA 0.793 57.187 56.400 -0.011 0.000 0.818 126 E CB 0.186 29.878 29.700 -0.012 0.000 0.758 126 E HN 0.206 nan 8.360 nan 0.000 0.467 127 K N 0.361 120.755 120.400 -0.010 0.000 2.228 127 K HA -0.033 4.287 4.320 0.000 0.000 0.202 127 K C 2.037 178.633 176.600 -0.008 0.000 1.051 127 K CA 0.524 56.806 56.287 -0.009 0.000 0.960 127 K CB 0.240 32.734 32.500 -0.009 0.000 0.743 127 K HN -0.019 nan 8.250 nan 0.000 0.458 128 V N 1.301 121.210 119.914 -0.008 0.000 2.427 128 V HA -0.206 3.914 4.120 0.000 0.000 0.248 128 V C 2.298 178.388 176.094 -0.006 0.000 1.051 128 V CA 1.971 64.266 62.300 -0.007 0.000 1.048 128 V CB -0.485 31.334 31.823 -0.007 0.000 0.666 128 V HN 0.309 nan 8.190 nan 0.000 0.456 129 A N -0.843 121.973 122.820 -0.007 0.000 1.930 129 A HA -0.241 4.079 4.320 0.000 0.000 0.217 129 A C 2.171 179.752 177.584 -0.006 0.000 1.175 129 A CA 1.605 53.638 52.037 -0.006 0.000 0.627 129 A CB -0.381 18.616 19.000 -0.007 0.000 0.815 129 A HN 0.612 nan 8.150 nan 0.000 0.443 130 Q N -1.283 118.514 119.800 -0.006 0.000 2.172 130 Q HA -0.049 4.291 4.340 0.000 0.000 0.200 130 Q C 1.966 177.963 176.000 -0.005 0.000 0.964 130 Q CA 1.115 56.915 55.803 -0.006 0.000 0.855 130 Q CB -0.186 28.548 28.738 -0.006 0.000 0.918 130 Q HN 0.581 nan 8.270 nan 0.000 0.444 131 L N 0.970 122.190 121.223 -0.005 0.000 2.156 131 L HA -0.118 4.222 4.340 0.000 0.000 0.208 131 L C 2.111 178.978 176.870 -0.004 0.000 1.095 131 L CA 1.657 56.494 54.840 -0.005 0.000 0.770 131 L CB -0.208 41.848 42.059 -0.005 0.000 0.914 131 L HN 0.150 nan 8.230 nan 0.000 0.439 132 E N -0.549 119.648 120.200 -0.005 0.000 2.110 132 E HA -0.216 4.134 4.350 0.000 0.000 0.193 132 E C 2.051 178.649 176.600 -0.004 0.000 0.988 132 E CA 0.991 57.389 56.400 -0.004 0.000 0.804 132 E CB -0.076 29.622 29.700 -0.004 0.000 0.745 132 E HN 0.608 nan 8.360 nan 0.000 0.458 133 A N 0.571 123.388 122.820 -0.004 0.000 2.015 133 A HA -0.156 4.164 4.320 0.000 0.000 0.219 133 A C 1.881 179.462 177.584 -0.004 0.000 1.163 133 A CA 1.069 53.103 52.037 -0.004 0.000 0.646 133 A CB -0.213 18.784 19.000 -0.004 0.000 0.806 133 A HN 0.284 nan 8.150 nan 0.000 0.448 134 Q N -1.720 118.077 119.800 -0.004 0.000 2.403 134 Q HA 0.065 4.405 4.340 0.000 0.000 0.203 134 Q C -0.004 175.993 176.000 -0.004 0.000 0.932 134 Q CA 0.137 55.938 55.803 -0.004 0.000 0.945 134 Q CB 0.110 28.846 28.738 -0.004 0.000 1.045 134 Q HN 0.637 nan 8.270 nan 0.000 0.511 135 C N 1.137 120.434 119.300 -0.004 0.000 2.667 135 C HA 0.285 4.745 4.460 0.000 0.000 0.261 135 C C 1.004 175.991 174.990 -0.004 0.000 1.590 135 C CA -0.560 58.456 59.018 -0.004 0.000 1.668 135 C CB -0.130 27.608 27.740 -0.004 0.000 2.962 135 C HN 0.390 nan 8.230 nan 0.000 0.525 136 Q N 0.108 119.905 119.800 -0.004 0.000 2.353 136 Q HA 0.174 4.514 4.340 0.000 0.000 0.240 136 Q C 0.620 176.617 176.000 -0.004 0.000 0.868 136 Q CA 0.412 56.213 55.803 -0.004 0.000 0.944 136 Q CB 0.527 29.262 28.738 -0.004 0.000 1.104 136 Q HN 0.650 nan 8.270 nan 0.000 0.531 137 E N 2.682 122.879 120.200 -0.005 0.000 2.390 137 E HA 0.199 4.549 4.350 0.000 0.000 0.261 137 E C -1.755 174.842 176.600 -0.005 0.000 1.076 137 E CA -1.047 55.350 56.400 -0.005 0.000 0.905 137 E CB 0.433 30.130 29.700 -0.006 0.000 0.984 137 E HN 0.127 nan 8.360 nan 0.000 0.427 138 P HA 0.252 nan 4.420 nan 0.000 0.284 138 P C -0.482 176.813 177.300 -0.007 0.000 1.292 138 P CA -0.589 62.508 63.100 -0.006 0.000 0.800 138 P CB 0.572 32.268 31.700 -0.006 0.000 1.188 139 C N 0.473 119.769 119.300 -0.008 0.000 2.632 139 C HA 0.175 4.635 4.460 0.000 0.000 0.415 139 C C 0.995 175.978 174.990 -0.011 0.000 1.332 139 C CA -0.067 58.945 59.018 -0.009 0.000 1.874 139 C CB -1.340 26.395 27.740 -0.009 0.000 2.596 139 C HN 0.444 nan 8.230 nan 0.000 0.590 140 K N 2.678 123.070 120.400 -0.012 0.000 2.378 140 K HA 0.111 4.431 4.320 0.000 0.000 0.288 140 K C -0.257 176.332 176.600 -0.018 0.000 1.057 140 K CA 0.413 56.691 56.287 -0.015 0.000 0.971 140 K CB -0.010 32.482 32.500 -0.014 0.000 0.975 140 K HN 0.617 nan 8.250 nan 0.000 0.475 141 D N 2.565 122.952 120.400 -0.021 0.000 2.277 141 D HA 0.050 4.690 4.640 0.000 0.000 0.249 141 D C 0.729 177.009 176.300 -0.032 0.000 1.134 141 D CA -0.103 53.882 54.000 -0.025 0.000 0.863 141 D CB 1.273 42.058 40.800 -0.025 0.000 1.143 141 D HN 0.681 nan 8.370 nan 0.000 0.458 142 T N 0.349 114.884 114.554 -0.031 0.000 2.857 142 T HA -0.090 4.260 4.350 0.000 0.000 0.266 142 T C 1.261 175.933 174.700 -0.046 0.000 1.048 142 T CA 0.204 62.284 62.100 -0.034 0.000 1.139 142 T CB -0.226 68.627 68.868 -0.026 0.000 0.874 142 T HN 0.214 nan 8.240 nan 0.000 0.455 143 V N 2.384 122.269 119.914 -0.048 0.000 2.479 143 V HA 0.344 4.464 4.120 0.000 0.000 0.281 143 V C -0.803 175.239 176.094 -0.087 0.000 1.031 143 V CA -0.228 62.035 62.300 -0.061 0.000 1.038 143 V CB 0.155 31.948 31.823 -0.050 0.000 0.981 143 V HN 0.581 nan 8.190 nan 0.000 0.478 144 Q N 5.652 125.369 119.800 -0.138 0.000 2.359 144 Q HA 0.582 4.922 4.340 0.000 0.000 0.274 144 Q C -1.190 174.626 176.000 -0.307 0.000 1.074 144 Q CA -0.689 55.001 55.803 -0.189 0.000 0.810 144 Q CB 2.938 31.557 28.738 -0.198 0.000 1.342 144 Q HN 0.775 nan 8.270 nan 0.000 0.427 145 I N 1.994 122.411 120.570 -0.255 0.000 2.353 145 I HA 0.259 4.429 4.170 0.000 0.000 0.293 145 I C -0.226 175.699 176.117 -0.320 0.000 0.992 145 I CA -0.591 60.538 61.300 -0.284 0.000 1.268 145 I CB 0.775 38.702 38.000 -0.121 0.000 1.387 145 I HN 0.553 nan 8.210 nan 0.000 0.478 146 H N 3.387 122.269 119.070 -0.314 0.000 2.679 146 H HA 0.081 4.637 4.556 0.000 0.000 0.369 146 H C -0.004 175.292 175.328 -0.053 0.000 1.178 146 H CA -0.024 55.875 56.048 -0.249 0.000 1.419 146 H CB 0.739 30.192 29.762 -0.515 0.000 1.458 146 H HN 0.539 nan 8.280 nan 0.000 0.605 147 D N 0.486 120.976 120.400 0.150 0.000 2.249 147 D HA 0.051 4.691 4.640 0.000 0.000 0.205 147 D C -0.083 176.317 176.300 0.167 0.000 0.962 147 D CA 0.376 54.456 54.000 0.133 0.000 0.860 147 D CB 0.099 40.950 40.800 0.085 0.000 0.955 147 D HN 0.326 nan 8.370 nan 0.000 0.505 148 I N 0.727 121.431 120.570 0.223 0.000 2.533 148 I HA 0.105 4.276 4.170 0.000 0.000 0.284 148 I C 0.751 176.998 176.117 0.217 0.000 1.109 148 I CA 0.383 61.797 61.300 0.191 0.000 1.412 148 I CB 0.878 38.978 38.000 0.167 0.000 1.396 148 I HN -0.218 nan 8.210 nan 0.000 0.543 149 T N 3.750 118.375 114.554 0.118 0.000 2.930 149 T HA 0.915 5.265 4.350 0.000 0.000 0.290 149 T C -0.163 174.548 174.700 0.017 0.000 1.052 149 T CA -0.094 62.060 62.100 0.091 0.000 1.017 149 T CB 1.512 70.430 68.868 0.083 0.000 1.137 149 T HN 0.862 nan 8.240 nan 0.000 0.511 150 G N 1.780 110.574 108.800 -0.010 0.000 2.500 150 G HA2 0.348 4.308 3.960 0.000 0.000 0.299 150 G HA3 0.348 4.308 3.960 0.000 0.000 0.299 150 G C -0.109 174.762 174.900 -0.047 0.000 1.242 150 G CA -0.441 44.637 45.100 -0.035 0.000 0.859 150 G HN 0.556 nan 8.290 nan 0.000 0.481 151 K N -0.021 120.356 120.400 -0.039 0.000 2.007 151 K HA 0.134 4.454 4.320 0.000 0.000 0.206 151 K C 0.625 177.212 176.600 -0.021 0.000 1.047 151 K CA 1.990 58.263 56.287 -0.024 0.000 0.937 151 K CB -0.204 32.299 32.500 0.006 0.000 0.718 151 K HN 0.724 nan 8.250 nan 0.000 0.438 152 D N -2.156 118.238 120.400 -0.010 0.000 2.904 152 D HA 0.119 4.759 4.640 0.000 0.000 0.290 152 D C 0.858 177.122 176.300 -0.059 0.000 1.180 152 D CA -0.654 53.349 54.000 0.005 0.000 1.065 152 D CB -0.046 40.829 40.800 0.126 0.000 1.386 152 D HN -0.122 nan 8.370 nan 0.000 0.599 153 c N -1.048 117.519 118.600 -0.056 0.000 2.446 153 c HA -0.001 4.569 4.570 0.000 0.000 0.279 153 c C 2.294 176.272 174.090 -0.186 0.000 1.366 153 c CA 0.817 57.053 56.329 -0.155 0.000 1.763 153 c CB -0.917 41.531 42.510 -0.103 0.000 1.929 153 c HN 0.599 nan 8.230 nan 0.000 0.509 154 Q N 1.762 121.480 119.800 -0.136 0.000 2.083 154 Q HA -0.121 4.219 4.340 0.000 0.000 0.198 154 Q C 1.621 177.532 176.000 -0.148 0.000 0.969 154 Q CA 1.931 57.633 55.803 -0.168 0.000 0.838 154 Q CB -0.523 28.104 28.738 -0.185 0.000 0.900 154 Q HN 0.604 nan 8.270 nan 0.000 0.436 155 D N -0.659 119.672 120.400 -0.114 0.000 2.178 155 D HA -0.095 4.545 4.640 0.000 0.000 0.202 155 D C 1.615 177.846 176.300 -0.115 0.000 0.974 155 D CA 1.062 55.004 54.000 -0.097 0.000 0.841 155 D CB -0.041 40.721 40.800 -0.064 0.000 0.953 155 D HN 0.416 nan 8.370 nan 0.000 0.478 156 I N 0.118 120.591 120.570 -0.162 0.000 2.353 156 I HA -0.148 4.022 4.170 0.000 0.000 0.248 156 I C 2.379 178.363 176.117 -0.221 0.000 1.119 156 I CA 0.852 62.026 61.300 -0.209 0.000 1.417 156 I CB -0.215 37.568 38.000 -0.362 0.000 1.078 156 I HN 0.011 nan 8.210 nan 0.000 0.421 157 A N 0.918 123.599 122.820 -0.232 0.000 1.972 157 A HA -0.176 4.144 4.320 0.000 0.000 0.219 157 A C 1.940 179.445 177.584 -0.132 0.000 1.169 157 A CA 1.618 53.541 52.037 -0.190 0.000 0.635 157 A CB -0.534 18.355 19.000 -0.186 0.000 0.810 157 A HN 0.398 nan 8.150 nan 0.000 0.446 158 N N -0.097 118.531 118.700 -0.120 0.000 2.409 158 N HA -0.043 4.697 4.740 0.000 0.000 0.179 158 N C 1.307 176.774 175.510 -0.072 0.000 1.032 158 N CA 0.947 53.942 53.050 -0.091 0.000 0.898 158 N CB -0.170 38.265 38.487 -0.087 0.000 0.971 158 N HN 0.555 nan 8.380 nan 0.000 0.441 159 K N -0.495 119.860 120.400 -0.075 0.000 2.418 159 K HA 0.138 4.458 4.320 0.000 0.000 0.195 159 K C 0.531 177.106 176.600 -0.041 0.000 1.035 159 K CA 0.508 56.764 56.287 -0.051 0.000 1.003 159 K CB 0.503 32.976 32.500 -0.045 0.000 0.793 159 K HN 0.211 nan 8.250 nan 0.000 0.494 160 G N 0.622 109.390 108.800 -0.053 0.000 2.157 160 G HA2 -0.101 3.859 3.960 0.000 0.000 0.114 160 G HA3 -0.101 3.859 3.960 0.000 0.000 0.114 160 G C -0.248 174.630 174.900 -0.038 0.000 1.041 160 G CA -0.250 44.827 45.100 -0.039 0.000 0.714 160 G HN 0.311 nan 8.290 nan 0.000 0.492 161 A N -0.373 122.404 122.820 -0.071 0.000 2.331 161 A HA 0.849 5.169 4.320 0.000 0.000 0.283 161 A C 0.915 178.451 177.584 -0.079 0.000 1.142 161 A CA 0.466 52.457 52.037 -0.077 0.000 0.812 161 A CB 0.974 19.864 19.000 -0.183 0.000 1.074 161 A HN 0.227 nan 8.150 nan 0.000 0.497 162 K N -0.028 120.342 120.400 -0.050 0.000 2.325 162 K HA 0.096 4.416 4.320 0.000 0.000 0.203 162 K C 0.725 177.305 176.600 -0.033 0.000 1.128 162 K CA 0.934 57.198 56.287 -0.038 0.000 0.931 162 K CB 0.106 32.596 32.500 -0.018 0.000 1.125 162 K HN 0.893 nan 8.250 nan 0.000 0.487 163 Q N 0.323 120.105 119.800 -0.030 0.000 2.259 163 Q HA 0.474 4.814 4.340 0.000 0.000 0.246 163 Q C -0.757 175.234 176.000 -0.014 0.000 0.920 163 Q CA -0.553 55.242 55.803 -0.012 0.000 0.895 163 Q CB 1.729 30.478 28.738 0.018 0.000 1.220 163 Q HN -0.189 nan 8.270 nan 0.000 0.439 164 S N 0.713 116.421 115.700 0.012 0.000 2.565 164 S HA 0.712 5.183 4.470 0.000 0.000 0.274 164 S C 0.016 174.659 174.600 0.071 0.000 1.309 164 S CA 0.163 58.358 58.200 -0.008 0.000 1.043 164 S CB 1.080 64.259 63.200 -0.035 0.000 0.939 164 S HN 0.864 nan 8.310 nan 0.000 0.504 165 G N 1.361 110.196 108.800 0.059 0.000 2.474 165 G HA2 0.371 4.331 3.960 0.000 0.000 0.234 165 G HA3 0.371 4.331 3.960 0.000 0.000 0.234 165 G C -1.931 173.034 174.900 0.107 0.000 1.204 165 G CA -0.884 44.318 45.100 0.170 0.000 0.939 165 G HN 0.577 nan 8.290 nan 0.000 0.491 166 L N 0.807 122.026 121.223 -0.008 0.000 2.296 166 L HA 0.688 5.028 4.340 0.000 0.000 0.286 166 L C -1.170 175.511 176.870 -0.316 0.000 1.023 166 L CA -0.673 54.109 54.840 -0.097 0.000 0.812 166 L CB 1.361 43.331 42.059 -0.147 0.000 1.223 166 L HN 0.502 nan 8.230 nan 0.000 0.421 167 Y N 1.479 121.704 120.300 -0.124 0.000 2.545 167 Y HA 0.483 5.033 4.550 0.000 0.000 0.348 167 Y C -0.521 175.225 175.900 -0.256 0.000 1.002 167 Y CA -0.640 57.392 58.100 -0.113 0.000 1.039 167 Y CB 2.066 40.490 38.460 -0.060 0.000 1.271 167 Y HN 0.241 nan 8.280 nan 0.000 0.467 168 F N 3.590 123.607 119.950 0.111 0.000 2.405 168 F HA 0.520 5.047 4.527 0.000 0.000 0.355 168 F C 0.157 175.907 175.800 -0.084 0.000 1.121 168 F CA -0.878 57.112 58.000 -0.016 0.000 1.112 168 F CB 0.732 39.718 39.000 -0.025 0.000 1.126 168 F HN 0.234 nan 8.300 nan 0.000 0.481 169 I N 0.625 121.148 120.570 -0.078 0.000 2.603 169 I HA 0.630 4.800 4.170 0.000 0.000 0.300 169 I C -1.010 174.871 176.117 -0.393 0.000 1.017 169 I CA -0.946 60.221 61.300 -0.221 0.000 1.098 169 I CB 2.237 40.085 38.000 -0.253 0.000 1.279 169 I HN 0.487 nan 8.210 nan 0.000 0.437 170 K N 5.684 125.943 120.400 -0.235 0.000 2.664 170 K HA 0.536 4.856 4.320 0.000 0.000 0.234 170 K C -2.742 173.801 176.600 -0.096 0.000 0.980 170 K CA -1.595 54.581 56.287 -0.185 0.000 0.996 170 K CB 1.506 33.950 32.500 -0.094 0.000 1.190 170 K HN 0.406 nan 8.250 nan 0.000 0.479 171 P HA -0.060 nan 4.420 nan 0.000 0.270 171 P C 1.015 178.321 177.300 0.011 0.000 1.223 171 P CA -0.581 62.519 63.100 0.000 0.000 0.785 171 P CB 0.610 32.340 31.700 0.051 0.000 0.923 172 L N 1.432 122.661 121.223 0.010 0.000 1.997 172 L HA -0.203 4.137 4.340 0.000 0.000 0.216 172 L C 1.609 178.488 176.870 0.015 0.000 1.074 172 L CA 2.304 57.150 54.840 0.009 0.000 0.763 172 L CB -1.303 40.761 42.059 0.009 0.000 0.890 172 L HN 0.504 nan 8.230 nan 0.000 0.434 173 K N -0.889 119.522 120.400 0.017 0.000 2.404 173 K HA 0.200 4.520 4.320 0.000 0.000 0.194 173 K C 0.669 177.299 176.600 0.049 0.000 1.023 173 K CA -0.117 56.185 56.287 0.026 0.000 1.094 173 K CB 0.251 32.760 32.500 0.015 0.000 0.841 173 K HN 0.197 nan 8.250 nan 0.000 0.523 174 A N 1.588 124.449 122.820 0.068 0.000 2.440 174 A HA 0.094 4.414 4.320 0.000 0.000 0.251 174 A C 0.558 178.194 177.584 0.086 0.000 1.089 174 A CA -0.452 51.653 52.037 0.114 0.000 0.779 174 A CB 0.264 19.378 19.000 0.190 0.000 1.022 174 A HN 0.157 nan 8.150 nan 0.000 0.492 175 N N 0.228 118.983 118.700 0.091 0.000 2.135 175 N HA -0.047 4.693 4.740 0.000 0.000 0.186 175 N C 0.491 176.040 175.510 0.066 0.000 1.027 175 N CA 1.149 54.239 53.050 0.066 0.000 0.849 175 N CB -0.077 38.446 38.487 0.060 0.000 1.002 175 N HN 0.788 nan 8.380 nan 0.000 0.425 176 Q N 0.740 120.601 119.800 0.102 0.000 2.372 176 Q HA 0.191 4.531 4.340 0.000 0.000 0.273 176 Q C -1.340 174.753 176.000 0.155 0.000 1.078 176 Q CA -0.713 55.147 55.803 0.095 0.000 0.806 176 Q CB 1.744 30.535 28.738 0.089 0.000 1.332 176 Q HN 0.192 nan 8.270 nan 0.000 0.435 177 Q N 1.995 121.835 119.800 0.068 0.000 2.392 177 Q HA 0.451 4.791 4.340 0.000 0.000 0.262 177 Q C -0.880 175.244 176.000 0.207 0.000 1.003 177 Q CA -0.156 55.659 55.803 0.020 0.000 0.888 177 Q CB 0.338 29.047 28.738 -0.049 0.000 1.260 177 Q HN 0.484 nan 8.270 nan 0.000 0.435 178 F N -0.644 119.433 119.950 0.212 0.000 2.576 178 F HA 0.569 5.096 4.527 0.000 0.000 0.313 178 F C -1.365 174.518 175.800 0.139 0.000 1.078 178 F CA -1.870 56.245 58.000 0.193 0.000 0.921 178 F CB 0.849 39.889 39.000 0.067 0.000 1.232 178 F HN 0.481 nan 8.300 nan 0.000 0.459 179 L N 4.020 125.335 121.223 0.155 0.000 2.380 179 L HA 0.685 5.025 4.340 0.000 0.000 0.273 179 L C -0.356 176.492 176.870 -0.037 0.000 1.138 179 L CA -0.209 54.486 54.840 -0.243 0.000 0.832 179 L CB 1.064 42.868 42.059 -0.426 0.000 1.124 179 L HN 0.746 nan 8.230 nan 0.000 0.454 180 V N 2.334 122.206 119.914 -0.070 0.000 3.102 180 V HA 0.501 4.621 4.120 0.000 0.000 0.312 180 V C -1.254 174.862 176.094 0.037 0.000 1.135 180 V CA -1.058 61.254 62.300 0.021 0.000 1.022 180 V CB 1.476 33.370 31.823 0.118 0.000 1.056 180 V HN 0.660 nan 8.190 nan 0.000 0.436 181 Y N 1.373 121.629 120.300 -0.073 0.000 2.341 181 Y HA 0.702 5.252 4.550 0.000 0.000 0.340 181 Y C -0.196 175.778 175.900 0.123 0.000 0.997 181 Y CA -0.761 57.343 58.100 0.006 0.000 1.149 181 Y CB 0.942 39.372 38.460 -0.050 0.000 1.171 181 Y HN 0.921 nan 8.280 nan 0.000 0.494 182 c N 6.425 124.801 118.600 -0.373 0.000 2.303 182 c HA 0.320 4.890 4.570 0.000 0.000 0.326 182 c C -0.099 173.701 174.090 -0.484 0.000 1.285 182 c CA -0.939 55.214 56.329 -0.294 0.000 1.675 182 c CB 0.292 42.663 42.510 -0.231 0.000 2.289 182 c HN 0.829 nan 8.230 nan 0.000 0.512 183 E N 3.154 123.219 120.200 -0.226 0.000 2.081 183 E HA 0.484 4.834 4.350 0.000 0.000 0.281 183 E C -1.095 175.529 176.600 0.039 0.000 0.986 183 E CA -0.186 56.161 56.400 -0.088 0.000 0.796 183 E CB 0.507 30.248 29.700 0.069 0.000 1.085 183 E HN 0.650 nan 8.360 nan 0.000 0.398 184 I N 4.275 124.834 120.570 -0.018 0.000 2.354 184 I HA 0.193 4.363 4.170 0.000 0.000 0.286 184 I C 0.012 176.144 176.117 0.026 0.000 1.007 184 I CA -0.767 60.528 61.300 -0.009 0.000 1.167 184 I CB 1.351 39.302 38.000 -0.082 0.000 1.320 184 I HN 0.502 nan 8.210 nan 0.000 0.458 185 D N 4.012 124.453 120.400 0.067 0.000 2.354 185 D HA 0.238 4.878 4.640 0.000 0.000 0.247 185 D C 1.323 177.634 176.300 0.018 0.000 1.138 185 D CA -0.065 53.968 54.000 0.054 0.000 0.958 185 D CB 1.550 42.408 40.800 0.098 0.000 1.144 185 D HN 0.598 nan 8.370 nan 0.000 0.458 186 G N -0.077 108.730 108.800 0.012 0.000 2.990 186 G HA2 -0.057 3.903 3.960 0.000 0.000 0.206 186 G HA3 -0.057 3.903 3.960 0.000 0.000 0.206 186 G C 0.736 175.632 174.900 -0.007 0.000 1.169 186 G CA 0.107 45.206 45.100 -0.001 0.000 0.819 186 G HN 0.327 nan 8.290 nan 0.000 0.517 187 S N -0.931 114.766 115.700 -0.005 0.000 2.523 187 S HA 0.377 4.847 4.470 0.000 0.000 0.217 187 S C 1.696 176.275 174.600 -0.035 0.000 0.996 187 S CA 0.518 58.708 58.200 -0.016 0.000 0.921 187 S CB 0.635 63.830 63.200 -0.008 0.000 0.829 187 S HN 1.040 nan 8.310 nan 0.000 0.495 188 G N 2.082 110.857 108.800 -0.040 0.000 2.163 188 G HA2 -0.204 3.756 3.960 0.000 0.000 0.213 188 G HA3 -0.204 3.756 3.960 0.000 0.000 0.213 188 G C -0.376 174.466 174.900 -0.097 0.000 0.991 188 G CA -0.615 44.445 45.100 -0.067 0.000 0.653 188 G HN 0.511 nan 8.290 nan 0.000 0.518 189 N N 0.473 119.124 118.700 -0.081 0.000 2.520 189 N HA 0.502 5.242 4.740 0.000 0.000 0.273 189 N C 0.457 175.876 175.510 -0.152 0.000 1.155 189 N CA 0.715 53.675 53.050 -0.152 0.000 0.967 189 N CB 1.245 39.681 38.487 -0.085 0.000 1.092 189 N HN 0.418 nan 8.380 nan 0.000 0.457 190 G N 1.773 110.409 108.800 -0.273 0.000 2.866 190 G HA2 0.279 4.239 3.960 0.000 0.000 0.318 190 G HA3 0.279 4.239 3.960 0.000 0.000 0.318 190 G C -1.191 173.579 174.900 -0.216 0.000 1.336 190 G CA -0.588 44.390 45.100 -0.203 0.000 1.067 190 G HN 0.489 nan 8.290 nan 0.000 0.515 191 W N 1.576 122.840 121.300 -0.060 0.000 2.315 191 W HA 0.439 5.099 4.660 0.000 0.000 0.316 191 W C 0.392 176.920 176.519 0.015 0.000 1.211 191 W CA -0.311 57.031 57.345 -0.005 0.000 1.201 191 W CB 1.581 31.037 29.460 -0.007 0.000 1.184 191 W HN 0.240 nan 8.180 nan 0.000 0.544 192 T N 3.262 118.010 114.554 0.324 0.000 2.929 192 T HA 0.309 4.659 4.350 0.000 0.000 0.331 192 T C -0.201 174.718 174.700 0.366 0.000 1.120 192 T CA -0.644 61.623 62.100 0.278 0.000 0.973 192 T CB -0.024 68.985 68.868 0.235 0.000 1.036 192 T HN 0.070 nan 8.240 nan 0.000 0.502 193 V N 4.993 125.121 119.914 0.357 0.000 2.555 193 V HA 0.276 4.396 4.120 0.000 0.000 0.286 193 V C 0.646 177.005 176.094 0.441 0.000 1.044 193 V CA -0.182 62.319 62.300 0.335 0.000 1.026 193 V CB -0.056 32.041 31.823 0.457 0.000 0.981 193 V HN 0.961 nan 8.190 nan 0.000 0.480 194 F N 0.867 120.906 119.950 0.148 0.000 2.746 194 F HA 0.534 5.061 4.527 0.000 0.000 0.320 194 F C 0.293 175.935 175.800 -0.264 0.000 1.097 194 F CA -0.248 57.764 58.000 0.021 0.000 1.195 194 F CB 0.439 39.327 39.000 -0.187 0.000 1.056 194 F HN 0.436 nan 8.300 nan 0.000 0.562 195 Q N 2.052 121.447 119.800 -0.674 0.000 2.320 195 Q HA 0.483 4.823 4.340 0.000 0.000 0.272 195 Q C -2.013 173.592 176.000 -0.659 0.000 1.023 195 Q CA -0.415 55.052 55.803 -0.559 0.000 0.855 195 Q CB 2.879 31.548 28.738 -0.115 0.000 1.367 195 Q HN 0.271 nan 8.270 nan 0.000 0.406 196 K N 2.036 122.036 120.400 -0.666 0.000 2.546 196 K HA 0.608 4.928 4.320 0.000 0.000 0.264 196 K C -1.833 174.581 176.600 -0.310 0.000 0.937 196 K CA -0.295 55.706 56.287 -0.478 0.000 0.833 196 K CB 1.615 33.785 32.500 -0.550 0.000 1.378 196 K HN 0.608 nan 8.250 nan 0.000 0.432 197 R N 3.531 123.897 120.500 -0.223 0.000 2.536 197 R HA 0.365 4.705 4.340 0.000 0.000 0.269 197 R C -0.815 175.409 176.300 -0.127 0.000 1.113 197 R CA -0.586 55.404 56.100 -0.183 0.000 0.948 197 R CB 1.064 31.264 30.300 -0.167 0.000 1.237 197 R HN 0.466 nan 8.270 nan 0.000 0.441 198 L N -0.852 120.274 121.223 -0.162 0.000 4.194 198 L HA 0.296 4.636 4.340 0.000 0.000 0.409 198 L C 0.327 177.053 176.870 -0.241 0.000 1.084 198 L CA 0.095 54.850 54.840 -0.142 0.000 1.510 198 L CB -0.265 41.714 42.059 -0.132 0.000 1.780 198 L HN 0.640 nan 8.230 nan 0.000 0.634 199 D N -1.000 119.121 120.400 -0.465 0.000 2.475 199 D HA 0.360 5.000 4.640 0.000 0.000 0.306 199 D C 1.236 176.990 176.300 -0.911 0.000 1.304 199 D CA 0.446 54.099 54.000 -0.577 0.000 0.862 199 D CB 0.099 40.765 40.800 -0.224 0.000 1.306 199 D HN 0.334 nan 8.370 nan 0.000 0.494 200 G N 0.809 108.988 108.800 -1.035 0.000 2.182 200 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 200 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 200 G C 1.018 175.785 174.900 -0.222 0.000 1.042 200 G CA 0.863 45.556 45.100 -0.679 0.000 0.775 200 G HN 0.784 nan 8.290 nan 0.000 0.501 201 S N -2.083 113.533 115.700 -0.139 0.000 2.388 201 S HA 0.331 4.801 4.470 0.000 0.000 0.223 201 S C 1.042 175.682 174.600 0.066 0.000 1.034 201 S CA 0.927 59.113 58.200 -0.024 0.000 0.963 201 S CB 0.425 63.616 63.200 -0.016 0.000 0.827 201 S HN 0.904 nan 8.310 nan 0.000 0.481 202 V N 3.447 123.451 119.914 0.150 0.000 2.432 202 V HA 0.354 4.474 4.120 0.000 0.000 0.275 202 V C -0.213 176.092 176.094 0.352 0.000 1.043 202 V CA -0.759 61.702 62.300 0.269 0.000 0.925 202 V CB 0.937 32.999 31.823 0.398 0.000 0.985 202 V HN 0.362 nan 8.190 nan 0.000 0.466 203 D N 2.946 123.475 120.400 0.215 0.000 2.389 203 D HA 0.181 4.821 4.640 0.000 0.000 0.247 203 D C -0.177 176.255 176.300 0.220 0.000 1.128 203 D CA 0.160 54.273 54.000 0.188 0.000 0.884 203 D CB 0.679 41.504 40.800 0.041 0.000 1.194 203 D HN 0.368 nan 8.370 nan 0.000 0.441 204 F N 2.126 122.111 119.950 0.059 0.000 2.850 204 F HA 0.263 4.790 4.527 0.000 0.000 0.306 204 F C 0.722 176.592 175.800 0.118 0.000 1.162 204 F CA -0.371 57.708 58.000 0.132 0.000 1.327 204 F CB 0.353 39.505 39.000 0.253 0.000 0.953 204 F HN 0.218 nan 8.300 nan 0.000 0.507 205 K N 1.184 121.646 120.400 0.103 0.000 3.000 205 K HA 0.180 4.500 4.320 0.000 0.000 0.239 205 K C 0.121 176.766 176.600 0.075 0.000 1.269 205 K CA -0.219 56.130 56.287 0.103 0.000 1.220 205 K CB 0.350 32.860 32.500 0.016 0.000 1.645 205 K HN -0.090 nan 8.250 nan 0.000 0.423 206 K N 1.244 121.701 120.400 0.097 0.000 2.139 206 K HA 0.201 4.521 4.320 0.000 0.000 0.243 206 K C 0.249 177.122 176.600 0.455 0.000 0.983 206 K CA -0.704 55.581 56.287 -0.003 0.000 0.890 206 K CB 1.040 33.003 32.500 -0.895 0.000 1.090 206 K HN 0.295 nan 8.250 nan 0.000 0.445 207 N N -0.791 118.137 118.700 0.381 0.000 2.374 207 N HA 0.018 4.758 4.740 0.000 0.000 0.284 207 N C 0.962 176.598 175.510 0.210 0.000 1.280 207 N CA -0.520 52.636 53.050 0.177 0.000 0.963 207 N CB 0.205 38.734 38.487 0.070 0.000 1.141 207 N HN 0.684 nan 8.380 nan 0.000 0.565 208 W N -0.026 121.212 121.300 -0.104 0.000 2.381 208 W HA -0.065 4.595 4.660 0.000 0.000 0.301 208 W C 1.293 177.857 176.519 0.074 0.000 1.205 208 W CA 1.016 58.368 57.345 0.012 0.000 1.285 208 W CB -0.201 29.220 29.460 -0.066 0.000 1.133 208 W HN 0.473 nan 8.180 nan 0.000 0.521 209 I N 0.840 121.475 120.570 0.110 0.000 2.315 209 I HA -0.326 3.844 4.170 0.000 0.000 0.248 209 I C 2.518 178.622 176.117 -0.022 0.000 1.117 209 I CA 1.330 62.642 61.300 0.020 0.000 1.404 209 I CB -0.813 37.234 38.000 0.079 0.000 1.071 209 I HN 0.004 nan 8.210 nan 0.000 0.419 210 Q N -0.212 119.597 119.800 0.015 0.000 2.119 210 Q HA -0.174 4.166 4.340 0.000 0.000 0.201 210 Q C 2.008 178.058 176.000 0.084 0.000 0.972 210 Q CA 1.538 57.338 55.803 -0.004 0.000 0.847 210 Q CB -0.094 28.554 28.738 -0.151 0.000 0.903 210 Q HN 0.514 nan 8.270 nan 0.000 0.433 211 Y N 0.601 120.918 120.300 0.028 0.000 2.457 211 Y HA -0.083 4.467 4.550 0.000 0.000 0.292 211 Y C 2.256 178.020 175.900 -0.226 0.000 1.125 211 Y CA 0.879 58.991 58.100 0.020 0.000 1.254 211 Y CB 0.226 38.629 38.460 -0.096 0.000 1.012 211 Y HN -0.025 nan 8.280 nan 0.000 0.555 212 K N 0.200 120.426 120.400 -0.290 0.000 2.031 212 K HA -0.134 4.187 4.320 0.000 0.000 0.205 212 K C 1.609 178.047 176.600 -0.270 0.000 1.049 212 K CA 1.512 57.521 56.287 -0.462 0.000 0.939 212 K CB 0.142 32.376 32.500 -0.443 0.000 0.717 212 K HN 0.139 nan 8.250 nan 0.000 0.438 213 E N -0.122 119.989 120.200 -0.148 0.000 2.122 213 E HA 0.092 4.442 4.350 0.000 0.000 0.190 213 E C 0.715 177.244 176.600 -0.119 0.000 0.977 213 E CA 0.928 57.255 56.400 -0.121 0.000 0.820 213 E CB 0.391 30.055 29.700 -0.061 0.000 0.770 213 E HN 0.488 nan 8.360 nan 0.000 0.462 214 G N 0.955 109.735 108.800 -0.032 0.000 2.465 214 G HA2 0.151 4.111 3.960 0.000 0.000 0.681 214 G HA3 0.151 4.111 3.960 0.000 0.000 0.681 214 G C -0.906 174.021 174.900 0.044 0.000 1.340 214 G CA -0.522 44.553 45.100 -0.041 0.000 0.884 214 G HN 0.140 nan 8.290 nan 0.000 0.650 215 F N -0.558 119.322 119.950 -0.116 0.000 2.662 215 F HA 0.955 5.482 4.527 0.000 0.000 0.312 215 F C 0.724 176.444 175.800 -0.133 0.000 1.113 215 F CA -0.190 57.695 58.000 -0.193 0.000 0.951 215 F CB 1.397 40.210 39.000 -0.312 0.000 1.344 215 F HN 2.422 nan 8.300 nan 0.000 0.462 216 G N 0.969 109.760 108.800 -0.016 0.000 2.428 216 G HA2 0.223 4.183 3.960 0.000 0.000 0.202 216 G HA3 0.223 4.183 3.960 0.000 0.000 0.202 216 G C -2.031 172.665 174.900 -0.341 0.000 1.247 216 G CA -0.519 44.563 45.100 -0.029 0.000 1.020 216 G HN 1.272 nan 8.290 nan 0.000 0.529 217 H N -1.409 117.734 119.070 0.122 0.000 2.895 217 H HA 0.734 5.290 4.556 0.000 0.000 0.373 217 H C -0.367 174.920 175.328 -0.068 0.000 1.174 217 H CA -0.671 55.391 56.048 0.022 0.000 1.144 217 H CB 1.770 31.546 29.762 0.023 0.000 1.793 217 H HN 0.521 nan 8.280 nan 0.000 0.551 218 L N 2.059 123.247 121.223 -0.059 0.000 2.333 218 L HA 0.569 4.909 4.340 0.000 0.000 0.280 218 L C -0.433 176.366 176.870 -0.117 0.000 1.004 218 L CA -0.630 54.060 54.840 -0.251 0.000 0.820 218 L CB 1.531 43.383 42.059 -0.345 0.000 1.247 218 L HN 0.684 nan 8.230 nan 0.000 0.416 219 S N 1.325 116.946 115.700 -0.132 0.000 2.536 219 S HA 0.583 5.053 4.470 0.000 0.000 0.298 219 S C -2.385 172.213 174.600 -0.003 0.000 1.083 219 S CA -1.483 56.675 58.200 -0.070 0.000 0.995 219 S CB 2.197 65.355 63.200 -0.070 0.000 1.058 219 S HN 0.287 nan 8.310 nan 0.000 0.488 220 P HA -0.042 nan 4.420 nan 0.000 0.219 220 P C 1.588 179.033 177.300 0.242 0.000 1.150 220 P CA 1.382 64.585 63.100 0.173 0.000 0.814 220 P CB -0.272 31.470 31.700 0.069 0.000 0.787 221 T N -4.858 109.757 114.554 0.102 0.000 2.985 221 T HA 0.178 4.528 4.350 0.000 0.000 0.266 221 T C 1.418 176.134 174.700 0.025 0.000 1.076 221 T CA 0.640 62.789 62.100 0.081 0.000 1.135 221 T CB -1.181 67.701 68.868 0.022 0.000 0.890 221 T HN 0.231 nan 8.240 nan 0.000 0.480 222 G N 1.597 110.285 108.800 -0.187 0.000 2.341 222 G HA2 -0.185 3.775 3.960 0.000 0.000 0.278 222 G HA3 -0.185 3.775 3.960 0.000 0.000 0.278 222 G C 0.374 175.137 174.900 -0.229 0.000 1.111 222 G CA 0.352 45.135 45.100 -0.527 0.000 0.982 222 G HN 1.107 nan 8.290 nan 0.000 0.502 223 T N -2.789 111.681 114.554 -0.140 0.000 3.231 223 T HA 0.524 4.874 4.350 0.000 0.000 0.292 223 T C 0.609 175.280 174.700 -0.049 0.000 1.001 223 T CA 0.757 62.809 62.100 -0.082 0.000 0.920 223 T CB 0.697 69.529 68.868 -0.059 0.000 1.140 223 T HN 1.380 nan 8.240 nan 0.000 0.525 224 T N -0.553 113.993 114.554 -0.013 0.000 2.841 224 T HA 0.563 4.913 4.350 0.000 0.000 0.283 224 T C -0.616 174.197 174.700 0.188 0.000 1.000 224 T CA -0.835 61.307 62.100 0.071 0.000 0.977 224 T CB 2.058 70.980 68.868 0.090 0.000 0.979 224 T HN 0.210 nan 8.240 nan 0.000 0.446 225 E N 1.930 122.231 120.200 0.168 0.000 2.360 225 E HA 0.492 4.842 4.350 0.000 0.000 0.269 225 E C -0.754 176.063 176.600 0.361 0.000 1.022 225 E CA -0.331 56.178 56.400 0.181 0.000 0.887 225 E CB 0.549 30.348 29.700 0.164 0.000 0.990 225 E HN 0.693 nan 8.360 nan 0.000 0.426 226 F N 0.342 120.387 119.950 0.158 0.000 2.688 226 F HA 0.437 4.964 4.527 0.000 0.000 0.308 226 F C -1.919 173.958 175.800 0.129 0.000 1.117 226 F CA -1.265 56.771 58.000 0.060 0.000 0.976 226 F CB 1.076 40.056 39.000 -0.034 0.000 1.291 226 F HN 0.481 nan 8.300 nan 0.000 0.439 227 W N 6.681 127.784 121.300 -0.328 0.000 2.475 227 W HA 0.402 5.062 4.660 0.000 0.000 0.320 227 W C -0.400 176.000 176.519 -0.197 0.000 1.022 227 W CA -0.962 56.173 57.345 -0.350 0.000 1.240 227 W CB 2.103 31.064 29.460 -0.831 0.000 1.328 227 W HN 0.891 nan 8.180 nan 0.000 0.439 228 L N 5.340 126.343 121.223 -0.367 0.000 2.046 228 L HA 0.156 4.496 4.340 0.000 0.000 0.208 228 L C 0.933 177.543 176.870 -0.433 0.000 1.077 228 L CA 2.622 57.311 54.840 -0.252 0.000 0.747 228 L CB -0.657 41.335 42.059 -0.110 0.000 0.896 228 L HN 0.692 nan 8.230 nan 0.000 0.432 229 G N -1.660 106.706 108.800 -0.724 0.000 3.101 229 G HA2 -0.182 3.778 3.960 0.000 0.000 0.672 229 G HA3 -0.182 3.778 3.960 0.000 0.000 0.672 229 G C 0.051 174.646 174.900 -0.508 0.000 1.331 229 G CA -0.070 44.781 45.100 -0.415 0.000 0.925 229 G HN 0.246 nan 8.290 nan 0.000 0.596 230 N N 0.145 118.539 118.700 -0.509 0.000 2.094 230 N HA -0.183 4.557 4.740 0.000 0.000 0.191 230 N C 1.983 177.057 175.510 -0.726 0.000 1.023 230 N CA 1.773 54.285 53.050 -0.897 0.000 0.857 230 N CB 0.023 37.404 38.487 -1.844 0.000 1.013 230 N HN 0.651 nan 8.380 nan 0.000 0.426 231 E N 1.264 121.152 120.200 -0.520 0.000 2.106 231 E HA -0.106 4.244 4.350 0.000 0.000 0.192 231 E C 1.407 177.919 176.600 -0.147 0.000 0.984 231 E CA 1.340 57.679 56.400 -0.103 0.000 0.806 231 E CB 0.145 29.806 29.700 -0.065 0.000 0.750 231 E HN 0.273 nan 8.360 nan 0.000 0.458 232 K N -0.218 119.953 120.400 -0.382 0.000 2.062 232 K HA -0.035 4.285 4.320 0.000 0.000 0.205 232 K C 2.201 178.619 176.600 -0.304 0.000 1.051 232 K CA 1.471 57.416 56.287 -0.569 0.000 0.941 232 K CB -0.190 31.721 32.500 -0.982 0.000 0.719 232 K HN 0.196 nan 8.250 nan 0.000 0.440 233 I N 0.358 120.728 120.570 -0.333 0.000 2.286 233 I HA -0.270 3.900 4.170 0.000 0.000 0.248 233 I C 2.543 178.545 176.117 -0.192 0.000 1.115 233 I CA 1.364 62.466 61.300 -0.329 0.000 1.392 233 I CB -0.447 37.220 38.000 -0.555 0.000 1.065 233 I HN 0.224 nan 8.210 nan 0.000 0.418 234 H N 1.470 120.437 119.070 -0.172 0.000 2.353 234 H HA -0.121 4.435 4.556 0.000 0.000 0.300 234 H C 2.067 177.354 175.328 -0.068 0.000 1.090 234 H CA 1.749 57.752 56.048 -0.075 0.000 1.327 234 H CB -0.190 29.617 29.762 0.075 0.000 1.383 234 H HN 0.211 nan 8.280 nan 0.000 0.508 235 L N -0.380 120.708 121.223 -0.226 0.000 2.141 235 L HA -0.100 4.240 4.340 0.000 0.000 0.209 235 L C 2.340 179.120 176.870 -0.150 0.000 1.094 235 L CA 1.086 55.805 54.840 -0.202 0.000 0.763 235 L CB -0.225 41.847 42.059 0.021 0.000 0.908 235 L HN 0.353 nan 8.230 nan 0.000 0.437 236 I N -0.905 119.583 120.570 -0.137 0.000 2.277 236 I HA -0.223 3.947 4.170 0.000 0.000 0.243 236 I C 2.748 178.559 176.117 -0.509 0.000 1.094 236 I CA 1.328 62.499 61.300 -0.215 0.000 1.393 236 I CB -0.407 37.489 38.000 -0.174 0.000 1.078 236 I HN 0.261 nan 8.210 nan 0.000 0.417 237 S N 0.112 115.502 115.700 -0.515 0.000 2.382 237 S HA -0.153 4.317 4.470 0.000 0.000 0.228 237 S C 1.704 176.187 174.600 -0.194 0.000 1.027 237 S CA 1.405 59.296 58.200 -0.515 0.000 0.991 237 S CB -1.249 61.780 63.200 -0.284 0.000 0.823 237 S HN 0.554 nan 8.310 nan 0.000 0.469 238 T N -0.794 113.633 114.554 -0.212 0.000 3.256 238 T HA 0.354 4.704 4.350 0.000 0.000 0.237 238 T C 0.417 175.074 174.700 -0.072 0.000 0.908 238 T CA -0.499 61.523 62.100 -0.131 0.000 0.966 238 T CB -0.183 68.549 68.868 -0.228 0.000 1.134 238 T HN 0.404 nan 8.240 nan 0.000 0.573 239 Q N 1.462 121.278 119.800 0.027 0.000 2.239 239 Q HA 0.271 4.611 4.340 0.000 0.000 0.219 239 Q C -0.173 175.870 176.000 0.072 0.000 0.901 239 Q CA -0.362 55.479 55.803 0.063 0.000 0.949 239 Q CB -0.116 28.704 28.738 0.137 0.000 1.038 239 Q HN 0.755 nan 8.270 nan 0.000 0.458 240 S N -1.326 114.407 115.700 0.054 0.000 3.795 240 S HA -0.281 4.189 4.470 0.000 0.000 0.682 240 S C 0.818 175.447 174.600 0.047 0.000 1.792 240 S CA 0.229 58.453 58.200 0.041 0.000 1.892 240 S CB -0.954 62.261 63.200 0.025 0.000 0.343 240 S HN 0.815 nan 8.310 nan 0.000 1.341 241 A N 0.224 123.062 122.820 0.030 0.000 4.920 241 A HA -0.304 4.016 4.320 0.000 0.000 0.357 241 A C 0.517 178.114 177.584 0.022 0.000 1.642 241 A CA 2.130 54.180 52.037 0.021 0.000 0.716 241 A CB -2.042 16.965 19.000 0.011 0.000 1.508 241 A HN 1.545 nan 8.150 nan 0.000 0.443 242 I N 3.323 123.898 120.570 0.008 0.000 2.396 242 I HA 0.342 4.512 4.170 0.000 0.000 0.289 242 I C -1.649 174.464 176.117 -0.006 0.000 1.056 242 I CA -1.680 59.611 61.300 -0.016 0.000 1.365 242 I CB 0.860 38.815 38.000 -0.075 0.000 1.407 242 I HN 0.421 nan 8.210 nan 0.000 0.509 243 P HA 0.176 nan 4.420 nan 0.000 0.276 243 P C -1.347 176.011 177.300 0.096 0.000 1.261 243 P CA -0.154 63.014 63.100 0.113 0.000 0.800 243 P CB 0.635 32.365 31.700 0.050 0.000 1.066 244 Y N -0.913 119.475 120.300 0.147 0.000 2.457 244 Y HA 0.544 5.094 4.550 0.000 0.000 0.333 244 Y C 0.554 176.634 175.900 0.300 0.000 1.119 244 Y CA -0.678 57.550 58.100 0.214 0.000 1.143 244 Y CB 1.577 40.178 38.460 0.236 0.000 1.230 244 Y HN 0.379 nan 8.280 nan 0.000 0.469 245 A N 3.037 126.118 122.820 0.434 0.000 2.287 245 A HA 0.604 4.924 4.320 0.000 0.000 0.317 245 A C -1.464 176.338 177.584 0.363 0.000 1.220 245 A CA -0.627 51.666 52.037 0.428 0.000 0.835 245 A CB 0.475 19.736 19.000 0.434 0.000 1.180 245 A HN 0.693 nan 8.150 nan 0.000 0.500 246 L N 2.359 123.752 121.223 0.284 0.000 2.326 246 L HA 0.624 4.964 4.340 0.000 0.000 0.278 246 L C 0.367 177.370 176.870 0.221 0.000 1.092 246 L CA 0.003 54.905 54.840 0.103 0.000 0.810 246 L CB 0.866 42.783 42.059 -0.237 0.000 1.153 246 L HN 0.718 nan 8.230 nan 0.000 0.439 247 R N 4.249 124.841 120.500 0.152 0.000 2.435 247 R HA 0.539 4.879 4.340 0.000 0.000 0.308 247 R C -1.810 174.412 176.300 -0.130 0.000 0.975 247 R CA -0.652 55.446 56.100 -0.004 0.000 0.867 247 R CB 1.309 31.490 30.300 -0.199 0.000 1.171 247 R HN 0.560 nan 8.270 nan 0.000 0.470 248 V N 4.377 124.215 119.914 -0.127 0.000 2.368 248 V HA 0.180 4.300 4.120 0.000 0.000 0.266 248 V C 0.132 175.985 176.094 -0.402 0.000 1.045 248 V CA -0.195 61.934 62.300 -0.286 0.000 0.899 248 V CB 1.061 32.622 31.823 -0.438 0.000 1.006 248 V HN 0.741 nan 8.190 nan 0.000 0.470 249 E N 5.122 125.093 120.200 -0.381 0.000 2.133 249 E HA 0.634 4.984 4.350 0.000 0.000 0.274 249 E C -1.227 175.146 176.600 -0.377 0.000 0.930 249 E CA -0.497 55.673 56.400 -0.382 0.000 0.770 249 E CB 1.170 30.667 29.700 -0.339 0.000 1.104 249 E HN 0.598 nan 8.360 nan 0.000 0.403 250 L N 3.194 124.157 121.223 -0.433 0.000 2.319 250 L HA 0.604 4.944 4.340 0.000 0.000 0.267 250 L C -0.408 176.307 176.870 -0.258 0.000 1.011 250 L CA -0.752 53.869 54.840 -0.365 0.000 0.818 250 L CB 2.056 43.819 42.059 -0.494 0.000 1.316 250 L HN 0.554 nan 8.230 nan 0.000 0.432 251 E N 0.850 121.009 120.200 -0.069 0.000 2.311 251 E HA 0.228 4.578 4.350 0.000 0.000 0.281 251 E C -1.830 174.858 176.600 0.148 0.000 0.905 251 E CA -0.658 55.765 56.400 0.039 0.000 0.778 251 E CB 1.911 31.568 29.700 -0.071 0.000 1.240 251 E HN 0.687 nan 8.360 nan 0.000 0.410 252 D N 1.755 122.353 120.400 0.331 0.000 2.478 252 D HA 0.108 4.748 4.640 0.000 0.000 0.274 252 D C 0.297 176.673 176.300 0.126 0.000 1.234 252 D CA -0.304 53.899 54.000 0.339 0.000 1.069 252 D CB 0.268 41.300 40.800 0.387 0.000 1.113 252 D HN 0.488 nan 8.370 nan 0.000 0.571 253 W N -0.870 120.554 121.300 0.206 0.000 3.405 253 W HA 0.301 4.962 4.660 0.000 0.000 0.300 253 W C 1.059 177.645 176.519 0.112 0.000 1.286 253 W CA -0.354 57.063 57.345 0.121 0.000 1.762 253 W CB -0.350 29.152 29.460 0.069 0.000 1.087 253 W HN 0.311 nan 8.180 nan 0.000 0.703 254 N N -1.151 117.709 118.700 0.266 0.000 2.407 254 N HA 0.132 4.872 4.740 0.000 0.000 0.182 254 N C 1.656 177.236 175.510 0.117 0.000 1.079 254 N CA 1.101 54.254 53.050 0.172 0.000 0.882 254 N CB 1.075 39.641 38.487 0.132 0.000 1.106 254 N HN 0.216 nan 8.380 nan 0.000 0.461 255 G N 1.149 110.014 108.800 0.109 0.000 2.367 255 G HA2 -0.169 3.791 3.960 0.000 0.000 0.181 255 G HA3 -0.169 3.791 3.960 0.000 0.000 0.181 255 G C 0.076 175.027 174.900 0.086 0.000 1.000 255 G CA -0.588 44.555 45.100 0.072 0.000 0.693 255 G HN 0.100 nan 8.290 nan 0.000 0.480 256 R N 1.841 122.427 120.500 0.144 0.000 2.491 256 R HA 0.504 4.844 4.340 0.000 0.000 0.283 256 R C 0.369 176.810 176.300 0.234 0.000 1.072 256 R CA 0.939 57.156 56.100 0.196 0.000 1.048 256 R CB 0.601 31.058 30.300 0.262 0.000 0.983 256 R HN 0.371 nan 8.270 nan 0.000 0.450 257 T N -0.958 113.645 114.554 0.082 0.000 2.885 257 T HA 0.570 4.921 4.350 0.000 0.000 0.285 257 T C -0.310 174.218 174.700 -0.286 0.000 1.019 257 T CA -0.940 61.100 62.100 -0.099 0.000 1.010 257 T CB 1.826 70.622 68.868 -0.119 0.000 1.022 257 T HN 0.525 nan 8.240 nan 0.000 0.466 258 S N 0.738 116.071 115.700 -0.612 0.000 2.541 258 S HA 0.786 5.256 4.470 0.000 0.000 0.280 258 S C -0.376 173.866 174.600 -0.596 0.000 1.112 258 S CA -0.887 56.860 58.200 -0.755 0.000 0.925 258 S CB 1.574 63.826 63.200 -1.580 0.000 1.067 258 S HN 1.176 nan 8.310 nan 0.000 0.479 259 T N -0.988 113.314 114.554 -0.420 0.000 2.912 259 T HA 0.868 5.218 4.350 0.000 0.000 0.288 259 T C -0.411 174.137 174.700 -0.252 0.000 1.030 259 T CA -0.906 60.992 62.100 -0.338 0.000 1.020 259 T CB 1.557 70.270 68.868 -0.258 0.000 1.056 259 T HN 1.514 nan 8.240 nan 0.000 0.480 260 A N 2.075 124.769 122.820 -0.210 0.000 2.411 260 A HA 0.634 4.954 4.320 0.000 0.000 0.285 260 A C -1.297 176.267 177.584 -0.032 0.000 1.129 260 A CA -0.850 51.170 52.037 -0.027 0.000 0.736 260 A CB 0.798 19.881 19.000 0.138 0.000 1.186 260 A HN 0.778 nan 8.150 nan 0.000 0.445 261 D N 1.076 121.334 120.400 -0.237 0.000 2.198 261 D HA 0.570 5.210 4.640 0.000 0.000 0.245 261 D C -1.219 174.852 176.300 -0.382 0.000 1.079 261 D CA 0.719 54.606 54.000 -0.188 0.000 0.854 261 D CB 0.865 41.563 40.800 -0.170 0.000 1.148 261 D HN 0.428 nan 8.370 nan 0.000 0.456 262 Y N 0.550 120.863 120.300 0.021 0.000 2.338 262 Y HA 0.554 5.104 4.550 0.000 0.000 0.333 262 Y C 0.233 176.160 175.900 0.046 0.000 0.968 262 Y CA -1.161 56.946 58.100 0.013 0.000 1.123 262 Y CB 1.758 40.236 38.460 0.031 0.000 1.165 262 Y HN 0.405 nan 8.280 nan 0.000 0.452 263 A N 4.137 126.937 122.820 -0.032 0.000 2.316 263 A HA 0.654 4.974 4.320 0.000 0.000 0.284 263 A C 0.327 177.867 177.584 -0.074 0.000 1.115 263 A CA -0.587 51.307 52.037 -0.238 0.000 0.812 263 A CB 0.218 18.621 19.000 -0.995 0.000 1.064 263 A HN 0.911 nan 8.150 nan 0.000 0.489 264 M N 0.242 119.775 119.600 -0.111 0.000 2.360 264 M HA -0.174 4.306 4.480 0.000 0.000 0.202 264 M C -0.309 176.107 176.300 0.192 0.000 0.390 264 M CA 0.465 55.777 55.300 0.019 0.000 0.470 264 M CB -2.497 30.087 32.600 -0.028 0.000 1.637 264 M HN 0.718 nan 8.290 nan 0.000 0.885 265 F N 2.404 122.445 119.950 0.152 0.000 2.538 265 F HA 0.403 4.930 4.527 0.000 0.000 0.371 265 F C 0.564 176.424 175.800 0.100 0.000 1.087 265 F CA 0.742 58.837 58.000 0.158 0.000 1.250 265 F CB 0.411 39.527 39.000 0.194 0.000 1.110 265 F HN 0.214 nan 8.300 nan 0.000 0.570 266 K N 5.709 125.692 120.400 -0.694 0.000 2.553 266 K HA 0.511 4.831 4.320 0.000 0.000 0.250 266 K C -2.125 174.100 176.600 -0.627 0.000 0.953 266 K CA -0.771 55.205 56.287 -0.519 0.000 0.800 266 K CB 1.866 34.253 32.500 -0.188 0.000 1.243 266 K HN 0.475 nan 8.250 nan 0.000 0.435 267 V N 3.161 122.807 119.914 -0.446 0.000 2.370 267 V HA 0.418 4.538 4.120 0.000 0.000 0.283 267 V C 0.895 177.051 176.094 0.102 0.000 1.023 267 V CA -0.565 61.635 62.300 -0.167 0.000 0.857 267 V CB 1.225 33.007 31.823 -0.068 0.000 0.985 267 V HN 0.921 nan 8.190 nan 0.000 0.443 268 G N 6.280 115.116 108.800 0.060 0.000 2.651 268 G HA2 0.432 4.392 3.960 0.000 0.000 0.260 268 G HA3 0.432 4.392 3.960 0.000 0.000 0.260 268 G C -2.385 172.321 174.900 -0.325 0.000 1.216 268 G CA -0.839 44.256 45.100 -0.008 0.000 0.913 268 G HN 0.564 nan 8.290 nan 0.000 0.535 269 P HA 0.107 nan 4.420 nan 0.000 0.275 269 P C 0.456 177.227 177.300 -0.881 0.000 1.266 269 P CA -0.249 62.291 63.100 -0.933 0.000 0.793 269 P CB 1.275 32.696 31.700 -0.466 0.000 1.074 270 E N 0.146 119.811 120.200 -0.891 0.000 2.204 270 E HA -0.155 4.196 4.350 0.000 0.000 0.194 270 E C 1.870 178.281 176.600 -0.315 0.000 0.989 270 E CA 1.068 56.993 56.400 -0.793 0.000 0.824 270 E CB -0.411 29.105 29.700 -0.305 0.000 0.756 270 E HN 0.453 nan 8.360 nan 0.000 0.477 271 A N 0.821 123.497 122.820 -0.241 0.000 1.969 271 A HA -0.167 4.153 4.320 0.000 0.000 0.218 271 A C 1.741 179.254 177.584 -0.119 0.000 1.169 271 A CA 1.625 53.581 52.037 -0.135 0.000 0.635 271 A CB -0.146 18.793 19.000 -0.102 0.000 0.810 271 A HN 0.199 nan 8.150 nan 0.000 0.445 272 D N -0.909 119.399 120.400 -0.153 0.000 2.342 272 D HA 0.089 4.729 4.640 0.000 0.000 0.221 272 D C -0.058 176.221 176.300 -0.035 0.000 1.101 272 D CA 0.040 53.988 54.000 -0.086 0.000 0.837 272 D CB -0.101 40.652 40.800 -0.079 0.000 0.938 272 D HN 0.090 nan 8.370 nan 0.000 0.508 273 K N 0.388 120.757 120.400 -0.051 0.000 3.071 273 K HA -0.258 4.062 4.320 0.000 0.000 0.265 273 K C -0.759 176.069 176.600 0.379 0.000 1.060 273 K CA 0.373 56.772 56.287 0.186 0.000 0.767 273 K CB -2.558 30.038 32.500 0.159 0.000 1.241 273 K HN 0.483 nan 8.250 nan 0.000 0.486 274 Y N -1.415 119.009 120.300 0.207 0.000 2.942 274 Y HA -0.289 4.261 4.550 0.000 0.000 0.149 274 Y C 0.898 176.990 175.900 0.321 0.000 1.751 274 Y CA 1.007 59.208 58.100 0.168 0.000 0.938 274 Y CB -1.163 37.337 38.460 0.068 0.000 1.525 274 Y HN 0.276 nan 8.280 nan 0.000 0.350 275 R N 2.164 122.808 120.500 0.241 0.000 2.298 275 R HA 0.465 4.805 4.340 0.000 0.000 0.310 275 R C -0.315 175.965 176.300 -0.034 0.000 1.068 275 R CA -0.987 55.204 56.100 0.152 0.000 0.957 275 R CB 0.512 30.841 30.300 0.048 0.000 1.003 275 R HN 0.420 nan 8.270 nan 0.000 0.454 276 L N 5.249 126.309 121.223 -0.271 0.000 2.325 276 L HA 0.260 4.601 4.340 0.000 0.000 0.284 276 L C -0.870 175.781 176.870 -0.366 0.000 1.089 276 L CA 0.583 55.032 54.840 -0.651 0.000 0.836 276 L CB 0.975 42.152 42.059 -1.470 0.000 1.184 276 L HN 0.731 nan 8.230 nan 0.000 0.444 277 T N 2.700 117.071 114.554 -0.305 0.000 2.886 277 T HA 0.712 5.062 4.350 0.000 0.000 0.292 277 T C -0.804 173.882 174.700 -0.022 0.000 1.012 277 T CA -0.583 61.415 62.100 -0.170 0.000 0.982 277 T CB 1.315 70.098 68.868 -0.142 0.000 1.018 277 T HN 0.608 nan 8.240 nan 0.000 0.451 278 Y N -0.013 120.271 120.300 -0.026 0.000 2.571 278 Y HA 0.818 5.368 4.550 0.000 0.000 0.341 278 Y C 0.659 176.624 175.900 0.108 0.000 1.076 278 Y CA -1.277 56.870 58.100 0.078 0.000 1.029 278 Y CB 0.972 39.570 38.460 0.230 0.000 1.308 278 Y HN 0.699 nan 8.280 nan 0.000 0.461 279 A N 2.122 125.062 122.820 0.200 0.000 1.843 279 A HA 0.229 4.549 4.320 0.000 0.000 0.213 279 A C -0.119 177.681 177.584 0.359 0.000 1.202 279 A CA 1.887 54.033 52.037 0.182 0.000 0.607 279 A CB -0.605 18.519 19.000 0.208 0.000 0.847 279 A HN 1.060 nan 8.150 nan 0.000 0.445 280 Y N -4.709 115.829 120.300 0.396 0.000 2.597 280 Y HA 0.643 5.193 4.550 0.000 0.000 0.340 280 Y C -0.875 175.341 175.900 0.527 0.000 1.097 280 Y CA -2.531 55.831 58.100 0.435 0.000 1.037 280 Y CB 0.442 39.041 38.460 0.233 0.000 1.305 280 Y HN 0.128 nan 8.280 nan 0.000 0.463 281 F N 3.057 123.261 119.950 0.423 0.000 2.472 281 F HA 0.609 5.136 4.527 0.000 0.000 0.364 281 F C 0.467 176.336 175.800 0.115 0.000 1.090 281 F CA -0.648 57.379 58.000 0.045 0.000 1.188 281 F CB 1.048 40.077 39.000 0.047 0.000 1.105 281 F HN 0.780 nan 8.300 nan 0.000 0.536 282 A N 5.421 127.867 122.820 -0.623 0.000 2.640 282 A HA 0.569 4.889 4.320 0.000 0.000 0.282 282 A C 0.933 178.189 177.584 -0.547 0.000 1.357 282 A CA 0.319 52.164 52.037 -0.320 0.000 0.946 282 A CB -1.419 17.498 19.000 -0.137 0.000 1.065 282 A HN 1.704 nan 8.150 nan 0.000 0.541 283 G N -1.697 106.446 108.800 -1.095 0.000 2.756 283 G HA2 0.507 4.467 3.960 0.000 0.000 0.678 283 G HA3 0.507 4.467 3.960 0.000 0.000 0.678 283 G C 0.312 174.839 174.900 -0.622 0.000 1.349 283 G CA -0.321 44.374 45.100 -0.673 0.000 0.847 283 G HN 2.488 nan 8.290 nan 0.000 0.548 284 G N -0.649 108.069 108.800 -0.137 0.000 2.326 284 G HA2 0.551 4.511 3.960 0.000 0.000 0.478 284 G HA3 0.551 4.511 3.960 0.000 0.000 0.478 284 G C 0.228 175.194 174.900 0.110 0.000 1.551 284 G CA 0.563 45.650 45.100 -0.021 0.000 0.946 284 G HN 1.814 nan 8.290 nan 0.000 0.671 285 D N 0.032 120.436 120.400 0.007 0.000 2.317 285 D HA 0.104 4.744 4.640 0.000 0.000 0.211 285 D C 2.067 178.365 176.300 -0.003 0.000 0.966 285 D CA 1.287 55.300 54.000 0.022 0.000 0.876 285 D CB -0.049 40.738 40.800 -0.021 0.000 0.927 285 D HN 0.816 nan 8.370 nan 0.000 0.519 286 A N 0.756 123.516 122.820 -0.100 0.000 1.968 286 A HA 0.402 4.722 4.320 0.000 0.000 0.217 286 A C 1.461 179.270 177.584 0.376 0.000 1.169 286 A CA 1.292 53.271 52.037 -0.097 0.000 0.638 286 A CB -0.737 18.051 19.000 -0.353 0.000 0.812 286 A HN 0.698 nan 8.150 nan 0.000 0.446 287 G N -1.115 107.905 108.800 0.367 0.000 2.662 287 G HA2 0.025 3.985 3.960 0.000 0.000 0.686 287 G HA3 0.025 3.985 3.960 0.000 0.000 0.686 287 G C -0.949 173.916 174.900 -0.058 0.000 1.271 287 G CA -0.098 45.123 45.100 0.201 0.000 0.816 287 G HN 0.359 nan 8.290 nan 0.000 0.608 288 D N 0.764 120.771 120.400 -0.655 0.000 2.453 288 D HA 0.589 5.229 4.640 0.000 0.000 0.223 288 D C 1.192 177.310 176.300 -0.303 0.000 1.183 288 D CA 0.706 54.220 54.000 -0.811 0.000 0.933 288 D CB 0.582 40.718 40.800 -1.108 0.000 1.038 288 D HN 0.909 nan 8.370 nan 0.000 0.513 289 A N 3.414 125.975 122.820 -0.432 0.000 2.147 289 A HA 0.008 4.328 4.320 0.000 0.000 0.211 289 A C 1.381 178.905 177.584 -0.100 0.000 1.160 289 A CA 0.149 51.817 52.037 -0.615 0.000 0.781 289 A CB -0.290 17.669 19.000 -1.736 0.000 0.842 289 A HN 0.475 nan 8.150 nan 0.000 0.475 290 F N 0.295 120.309 119.950 0.106 0.000 2.604 290 F HA 0.006 4.534 4.527 0.000 0.000 0.298 290 F C 1.721 177.714 175.800 0.321 0.000 1.131 290 F CA 0.754 58.959 58.000 0.342 0.000 1.457 290 F CB -0.469 38.657 39.000 0.210 0.000 1.095 290 F HN 0.313 nan 8.300 nan 0.000 0.574 291 D N -0.740 119.892 120.400 0.387 0.000 2.333 291 D HA 0.270 4.910 4.640 0.000 0.000 0.208 291 D C 1.067 177.445 176.300 0.130 0.000 0.984 291 D CA 1.207 55.357 54.000 0.251 0.000 0.873 291 D CB 0.314 41.227 40.800 0.188 0.000 0.935 291 D HN 0.253 nan 8.370 nan 0.000 0.521 292 G N -1.016 107.854 108.800 0.117 0.000 2.479 292 G HA2 0.056 4.016 3.960 0.000 0.000 0.686 292 G HA3 0.056 4.016 3.960 0.000 0.000 0.686 292 G C -1.292 173.683 174.900 0.126 0.000 1.295 292 G CA -0.547 44.614 45.100 0.101 0.000 0.922 292 G HN 0.160 nan 8.290 nan 0.000 0.582 293 F N 0.475 120.389 119.950 -0.061 0.000 2.591 293 F HA 0.536 5.063 4.527 0.000 0.000 0.309 293 F C -0.690 174.992 175.800 -0.197 0.000 1.098 293 F CA -1.029 56.823 58.000 -0.247 0.000 0.937 293 F CB 2.083 40.737 39.000 -0.577 0.000 1.250 293 F HN 0.401 nan 8.300 nan 0.000 0.447 294 D N 6.404 126.302 120.400 -0.837 0.000 2.435 294 D HA 0.074 4.714 4.640 0.000 0.000 0.230 294 D C 0.853 176.904 176.300 -0.415 0.000 1.215 294 D CA 0.482 54.193 54.000 -0.482 0.000 0.947 294 D CB 0.278 40.811 40.800 -0.445 0.000 1.048 294 D HN 0.451 nan 8.370 nan 0.000 0.512 295 F N 0.712 120.680 119.950 0.029 0.000 2.206 295 F HA 0.043 4.570 4.527 0.000 0.000 0.298 295 F C 2.354 178.201 175.800 0.077 0.000 1.090 295 F CA 1.088 59.184 58.000 0.159 0.000 1.323 295 F CB 0.216 39.294 39.000 0.130 0.000 1.028 295 F HN 0.552 nan 8.300 nan 0.000 0.492 296 G N -0.834 108.089 108.800 0.205 0.000 2.231 296 G HA2 -0.238 3.722 3.960 0.000 0.000 0.206 296 G HA3 -0.238 3.722 3.960 0.000 0.000 0.206 296 G C 0.827 175.796 174.900 0.116 0.000 0.996 296 G CA 0.341 45.513 45.100 0.120 0.000 0.645 296 G HN 0.257 nan 8.290 nan 0.000 0.498 297 D N 0.458 120.942 120.400 0.141 0.000 2.149 297 D HA 0.235 4.875 4.640 0.000 0.000 0.201 297 D C 0.706 177.056 176.300 0.083 0.000 0.972 297 D CA 1.655 55.713 54.000 0.097 0.000 0.835 297 D CB 0.232 41.077 40.800 0.074 0.000 0.966 297 D HN 0.534 nan 8.370 nan 0.000 0.476 298 D N -2.932 117.529 120.400 0.101 0.000 2.736 298 D HA 0.216 4.856 4.640 0.000 0.000 0.223 298 D C -2.214 174.147 176.300 0.102 0.000 1.231 298 D CA -1.508 52.550 54.000 0.097 0.000 0.818 298 D CB 2.178 43.045 40.800 0.111 0.000 1.587 298 D HN -0.349 nan 8.370 nan 0.000 0.463 299 P HA -0.035 nan 4.420 nan 0.000 0.225 299 P C 0.534 177.883 177.300 0.082 0.000 1.148 299 P CA 0.824 63.959 63.100 0.059 0.000 0.779 299 P CB 0.143 31.865 31.700 0.036 0.000 0.780 300 S N -2.591 113.196 115.700 0.145 0.000 2.597 300 S HA 0.074 4.545 4.470 0.000 0.000 0.224 300 S C 1.200 175.989 174.600 0.316 0.000 0.955 300 S CA -0.219 58.108 58.200 0.210 0.000 0.933 300 S CB -0.612 62.780 63.200 0.320 0.000 0.788 300 S HN -0.043 nan 8.310 nan 0.000 0.488 301 D N 2.667 123.216 120.400 0.248 0.000 2.144 301 D HA -0.060 4.580 4.640 0.000 0.000 0.199 301 D C 1.762 178.214 176.300 0.253 0.000 0.984 301 D CA 1.111 55.278 54.000 0.278 0.000 0.834 301 D CB -0.165 40.813 40.800 0.295 0.000 0.955 301 D HN 0.414 nan 8.370 nan 0.000 0.465 302 K N -0.102 120.396 120.400 0.162 0.000 2.097 302 K HA -0.118 4.202 4.320 0.000 0.000 0.206 302 K C 1.849 178.506 176.600 0.095 0.000 1.049 302 K CA 0.719 57.067 56.287 0.102 0.000 0.933 302 K CB -0.474 32.048 32.500 0.037 0.000 0.717 302 K HN 0.090 nan 8.250 nan 0.000 0.442 303 F N -0.563 119.328 119.950 -0.098 0.000 2.206 303 F HA 0.068 4.595 4.527 0.000 0.000 0.298 303 F C 0.719 176.333 175.800 -0.310 0.000 1.090 303 F CA 0.864 58.703 58.000 -0.268 0.000 1.323 303 F CB 0.124 38.841 39.000 -0.471 0.000 1.028 303 F HN -0.069 nan 8.300 nan 0.000 0.492 304 F N 0.327 120.299 119.950 0.036 0.000 2.713 304 F HA 0.201 4.728 4.527 0.000 0.000 0.294 304 F C 1.289 177.035 175.800 -0.089 0.000 1.152 304 F CA 0.424 58.385 58.000 -0.066 0.000 1.385 304 F CB -0.671 38.355 39.000 0.043 0.000 0.981 304 F HN 0.018 nan 8.300 nan 0.000 0.514 305 T N -4.984 109.589 114.554 0.031 0.000 3.130 305 T HA 0.115 4.465 4.350 0.000 0.000 0.288 305 T C 0.598 175.169 174.700 -0.215 0.000 0.936 305 T CA -0.023 62.066 62.100 -0.018 0.000 0.897 305 T CB -0.455 68.531 68.868 0.197 0.000 1.178 305 T HN 0.052 nan 8.240 nan 0.000 0.543 306 S N 1.319 116.910 115.700 -0.182 0.000 2.549 306 S HA 0.279 4.749 4.470 0.000 0.000 0.279 306 S C 0.180 174.662 174.600 -0.197 0.000 1.321 306 S CA -0.309 57.809 58.200 -0.137 0.000 1.054 306 S CB 0.448 63.590 63.200 -0.096 0.000 0.899 306 S HN 0.507 nan 8.310 nan 0.000 0.497 307 H N -0.006 119.200 119.070 0.227 0.000 2.652 307 H HA 0.334 4.890 4.556 0.000 0.000 0.274 307 H C 0.448 175.771 175.328 -0.008 0.000 1.021 307 H CA -0.314 55.826 56.048 0.154 0.000 1.187 307 H CB 0.320 30.208 29.762 0.210 0.000 1.505 307 H HN 0.573 nan 8.280 nan 0.000 0.530 308 K N 1.092 121.571 120.400 0.131 0.000 2.383 308 K HA 0.164 4.484 4.320 0.000 0.000 0.286 308 K C 0.565 177.105 176.600 -0.100 0.000 1.051 308 K CA 0.667 56.930 56.287 -0.039 0.000 0.974 308 K CB 0.202 32.609 32.500 -0.155 0.000 0.968 308 K HN 0.518 nan 8.250 nan 0.000 0.475 309 G N 4.012 112.729 108.800 -0.137 0.000 2.176 309 G HA2 -0.207 3.754 3.960 0.000 0.000 0.252 309 G HA3 -0.207 3.754 3.960 0.000 0.000 0.252 309 G C -0.155 174.725 174.900 -0.034 0.000 1.024 309 G CA 0.075 45.118 45.100 -0.094 0.000 0.755 309 G HN 0.438 nan 8.290 nan 0.000 0.507 310 M N -0.138 119.455 119.600 -0.012 0.000 2.472 310 M HA 0.413 4.893 4.480 0.000 0.000 0.331 310 M C 0.606 177.036 176.300 0.215 0.000 1.170 310 M CA -0.615 54.742 55.300 0.095 0.000 1.009 310 M CB 1.521 34.213 32.600 0.153 0.000 1.672 310 M HN 0.275 nan 8.290 nan 0.000 0.453 311 Q N 0.610 120.565 119.800 0.260 0.000 2.306 311 Q HA 0.373 4.713 4.340 0.000 0.000 0.241 311 Q C -0.958 175.339 176.000 0.494 0.000 0.948 311 Q CA -0.316 55.706 55.803 0.365 0.000 0.886 311 Q CB 1.230 30.105 28.738 0.227 0.000 1.227 311 Q HN 0.477 nan 8.270 nan 0.000 0.457 312 F N 0.816 121.002 119.950 0.393 0.000 2.429 312 F HA 0.213 4.740 4.527 0.000 0.000 0.348 312 F C 0.074 176.001 175.800 0.212 0.000 1.109 312 F CA 0.537 58.569 58.000 0.054 0.000 1.232 312 F CB 1.047 40.008 39.000 -0.066 0.000 1.157 312 F HN 0.333 nan 8.300 nan 0.000 0.564 313 S N 3.008 118.513 115.700 -0.326 0.000 2.548 313 S HA 0.662 5.132 4.470 0.000 0.000 0.276 313 S C -0.561 173.917 174.600 -0.204 0.000 1.129 313 S CA -0.325 57.834 58.200 -0.068 0.000 0.931 313 S CB 1.107 64.282 63.200 -0.041 0.000 1.068 313 S HN 0.897 nan 8.310 nan 0.000 0.480 314 T N 0.980 115.555 114.554 0.035 0.000 2.841 314 T HA 0.509 4.859 4.350 0.000 0.000 0.276 314 T C 1.527 176.244 174.700 0.029 0.000 1.003 314 T CA -0.663 61.439 62.100 0.003 0.000 0.995 314 T CB 0.486 69.401 68.868 0.079 0.000 1.260 314 T HN 0.879 nan 8.240 nan 0.000 0.581 315 W N 1.352 122.691 121.300 0.065 0.000 2.402 315 W HA -0.015 4.645 4.660 0.000 0.000 0.286 315 W C 0.622 177.171 176.519 0.050 0.000 1.221 315 W CA 1.590 58.968 57.345 0.055 0.000 1.257 315 W CB -0.908 28.587 29.460 0.057 0.000 1.120 315 W HN 0.744 nan 8.180 nan 0.000 0.551 316 D N -0.562 119.399 120.400 -0.732 0.000 2.350 316 D HA -0.031 4.609 4.640 0.000 0.000 0.213 316 D C -0.011 176.072 176.300 -0.363 0.000 1.031 316 D CA 0.078 53.673 54.000 -0.675 0.000 0.861 316 D CB -0.905 39.157 40.800 -1.230 0.000 0.926 316 D HN 0.187 nan 8.370 nan 0.000 0.520 317 N N 0.995 119.523 118.700 -0.287 0.000 2.664 317 N HA 0.028 4.768 4.740 0.000 0.000 0.257 317 N C -1.475 173.922 175.510 -0.188 0.000 1.108 317 N CA -0.349 52.510 53.050 -0.319 0.000 0.822 317 N CB 1.038 39.166 38.487 -0.599 0.000 1.199 317 N HN -0.056 nan 8.380 nan 0.000 0.529 318 D N 2.028 122.347 120.400 -0.135 0.000 2.312 318 D HA 0.163 4.803 4.640 0.000 0.000 0.252 318 D C -0.176 176.086 176.300 -0.063 0.000 1.150 318 D CA 0.196 54.160 54.000 -0.059 0.000 0.870 318 D CB 0.669 41.452 40.800 -0.028 0.000 1.153 318 D HN 0.578 nan 8.370 nan 0.000 0.457 319 N N 1.901 120.593 118.700 -0.013 0.000 2.142 319 N HA 0.048 4.788 4.740 0.000 0.000 0.233 319 N C -0.927 174.620 175.510 0.061 0.000 1.335 319 N CA -0.476 52.582 53.050 0.013 0.000 0.837 319 N CB 0.770 39.276 38.487 0.032 0.000 1.238 319 N HN 0.445 nan 8.380 nan 0.000 0.501 320 D N -0.095 120.349 120.400 0.074 0.000 2.433 320 D HA 0.141 4.781 4.640 0.000 0.000 0.255 320 D C 0.414 176.781 176.300 0.112 0.000 1.226 320 D CA -0.289 53.779 54.000 0.112 0.000 1.015 320 D CB 0.782 41.665 40.800 0.138 0.000 1.091 320 D HN -0.268 nan 8.370 nan 0.000 0.527 321 K N -0.423 120.062 120.400 0.142 0.000 2.675 321 K HA 0.197 4.517 4.320 0.000 0.000 0.213 321 K C -0.953 175.744 176.600 0.163 0.000 1.074 321 K CA -0.426 55.950 56.287 0.148 0.000 1.172 321 K CB -0.507 32.112 32.500 0.198 0.000 0.927 321 K HN 0.390 nan 8.250 nan 0.000 0.471 322 F N 0.460 120.390 119.950 -0.034 0.000 2.546 322 F HA 0.214 4.741 4.527 0.000 0.000 0.320 322 F C 1.115 176.881 175.800 -0.056 0.000 1.076 322 F CA -1.030 56.922 58.000 -0.080 0.000 0.928 322 F CB 1.738 40.678 39.000 -0.102 0.000 1.189 322 F HN -0.106 nan 8.300 nan 0.000 0.465 323 E N 2.373 121.996 120.200 -0.960 0.000 2.085 323 E HA 0.036 4.386 4.350 0.000 0.000 0.194 323 E C 1.408 177.624 176.600 -0.639 0.000 0.994 323 E CA 1.620 57.586 56.400 -0.723 0.000 0.801 323 E CB -0.397 28.902 29.700 -0.668 0.000 0.743 323 E HN 0.781 nan 8.360 nan 0.000 0.453 324 G N -0.227 107.968 108.800 -1.008 0.000 2.829 324 G HA2 0.100 4.060 3.960 0.000 0.000 0.173 324 G HA3 0.100 4.060 3.960 0.000 0.000 0.173 324 G C -0.299 174.632 174.900 0.052 0.000 1.476 324 G CA -0.389 44.543 45.100 -0.280 0.000 1.072 324 G HN 0.092 nan 8.290 nan 0.000 0.577 325 N N -0.728 118.106 118.700 0.223 0.000 2.483 325 N HA 0.184 4.924 4.740 0.000 0.000 0.267 325 N C 0.489 176.126 175.510 0.212 0.000 0.998 325 N CA -0.538 52.634 53.050 0.205 0.000 0.918 325 N CB 1.515 40.092 38.487 0.150 0.000 1.215 325 N HN 0.229 nan 8.380 nan 0.000 0.500 326 c N 1.788 120.495 118.600 0.179 0.000 2.481 326 c HA 0.158 4.729 4.570 0.000 0.000 0.275 326 c C 2.156 176.296 174.090 0.083 0.000 1.419 326 c CA 0.493 56.849 56.329 0.046 0.000 1.773 326 c CB -1.274 41.233 42.510 -0.006 0.000 1.862 326 c HN 0.802 nan 8.230 nan 0.000 0.530 327 A N -0.179 122.710 122.820 0.115 0.000 2.238 327 A HA 0.032 4.352 4.320 0.000 0.000 0.210 327 A C 1.972 179.664 177.584 0.181 0.000 1.179 327 A CA 0.663 52.775 52.037 0.125 0.000 0.827 327 A CB -0.214 18.829 19.000 0.072 0.000 0.856 327 A HN 0.656 nan 8.150 nan 0.000 0.488 328 E N 0.069 120.375 120.200 0.177 0.000 2.075 328 E HA -0.136 4.214 4.350 0.000 0.000 0.193 328 E C 2.112 178.792 176.600 0.133 0.000 0.950 328 E CA 0.607 57.117 56.400 0.182 0.000 0.859 328 E CB -0.186 29.627 29.700 0.188 0.000 0.846 328 E HN 0.718 nan 8.360 nan 0.000 0.467 329 Q N 0.289 120.165 119.800 0.128 0.000 2.248 329 Q HA -0.203 4.137 4.340 0.000 0.000 0.208 329 Q C 0.926 177.013 176.000 0.145 0.000 0.984 329 Q CA 1.593 57.478 55.803 0.136 0.000 0.875 329 Q CB -0.076 28.749 28.738 0.145 0.000 0.910 329 Q HN 0.187 nan 8.270 nan 0.000 0.433 330 D N 0.505 120.981 120.400 0.128 0.000 2.327 330 D HA 0.123 4.763 4.640 0.000 0.000 0.205 330 D C 0.345 176.754 176.300 0.182 0.000 0.989 330 D CA 1.048 55.137 54.000 0.148 0.000 0.873 330 D CB 0.286 41.139 40.800 0.088 0.000 0.955 330 D HN 0.432 nan 8.370 nan 0.000 0.515 331 G N 1.574 110.470 108.800 0.159 0.000 2.434 331 G HA2 0.015 3.975 3.960 0.000 0.000 0.224 331 G HA3 0.015 3.975 3.960 0.000 0.000 0.224 331 G C -0.081 174.934 174.900 0.190 0.000 0.807 331 G CA 0.673 45.862 45.100 0.147 0.000 1.113 331 G HN 0.776 nan 8.290 nan 0.000 0.327 332 S N -0.127 115.695 115.700 0.204 0.000 2.787 332 S HA 0.596 5.066 4.470 0.000 0.000 0.280 332 S C -0.204 174.397 174.600 0.002 0.000 0.889 332 S CA 0.109 58.423 58.200 0.190 0.000 0.926 332 S CB 0.468 63.752 63.200 0.140 0.000 1.167 332 S HN 2.220 nan 8.310 nan 0.000 0.471 333 G N 1.457 110.057 108.800 -0.332 0.000 2.428 333 G HA2 0.569 4.529 3.960 0.000 0.000 0.320 333 G HA3 0.569 4.529 3.960 0.000 0.000 0.320 333 G C -0.823 173.437 174.900 -1.068 0.000 1.098 333 G CA -0.512 43.973 45.100 -1.025 0.000 0.984 333 G HN 0.831 nan 8.290 nan 0.000 0.444 334 W N 3.941 124.533 121.300 -1.180 0.000 3.213 334 W HA 0.314 4.974 4.660 0.000 0.000 0.318 334 W C -0.991 175.067 176.519 -0.768 0.000 1.248 334 W CA -1.608 55.127 57.345 -1.016 0.000 1.187 334 W CB 1.249 30.517 29.460 -0.320 0.000 1.403 334 W HN 0.478 nan 8.180 nan 0.000 0.556 335 W N 5.551 126.448 121.300 -0.671 0.000 1.085 335 W HA -0.021 4.639 4.660 0.000 0.000 0.560 335 W C 0.595 177.281 176.519 0.279 0.000 0.571 335 W CA 0.062 57.298 57.345 -0.181 0.000 2.606 335 W CB -0.806 28.538 29.460 -0.194 0.000 1.088 335 W HN -0.062 nan 8.180 nan 0.000 0.177 336 M N 1.291 121.109 119.600 0.363 0.000 2.231 336 M HA -0.178 4.302 4.480 0.000 0.000 0.299 336 M C 1.428 177.915 176.300 0.312 0.000 1.076 336 M CA 1.068 56.600 55.300 0.386 0.000 1.152 336 M CB 0.175 32.900 32.600 0.209 0.000 1.414 336 M HN 0.217 nan 8.290 nan 0.000 0.439 337 N N 0.379 119.213 118.700 0.223 0.000 2.357 337 N HA 0.051 4.791 4.740 0.000 0.000 0.260 337 N C -0.492 175.083 175.510 0.108 0.000 1.035 337 N CA 0.665 53.797 53.050 0.138 0.000 0.839 337 N CB 0.841 39.360 38.487 0.054 0.000 1.723 337 N HN 0.656 nan 8.380 nan 0.000 0.617 338 K N -0.040 120.372 120.400 0.021 0.000 1.758 338 K HA 0.057 4.377 4.320 0.000 0.000 0.104 338 K C -0.973 175.491 176.600 -0.226 0.000 1.383 338 K CA 0.163 56.387 56.287 -0.105 0.000 0.315 338 K CB -1.339 31.152 32.500 -0.015 0.000 3.171 338 K HN 0.140 nan 8.250 nan 0.000 0.637 339 c N -0.268 118.143 118.600 -0.315 0.000 3.153 339 c HA 0.485 5.055 4.570 0.000 0.000 0.194 339 c C 0.373 174.441 174.090 -0.035 0.000 2.416 339 c CA 0.889 57.080 56.329 -0.232 0.000 1.229 339 c CB -0.091 42.172 42.510 -0.411 0.000 1.261 339 c HN 0.838 nan 8.230 nan 0.000 0.750 340 H N -1.798 117.251 119.070 -0.035 0.000 2.907 340 H HA 0.771 5.327 4.556 0.000 0.000 0.361 340 H C -0.082 175.333 175.328 0.145 0.000 1.194 340 H CA -0.002 56.148 56.048 0.170 0.000 1.152 340 H CB 1.331 31.233 29.762 0.233 0.000 1.867 340 H HN 0.215 nan 8.280 nan 0.000 0.561 341 A N 0.683 123.804 122.820 0.500 0.000 2.066 341 A HA 0.466 4.786 4.320 0.000 0.000 0.198 341 A C 1.026 178.780 177.584 0.284 0.000 1.405 341 A CA 0.428 52.726 52.037 0.435 0.000 0.973 341 A CB -0.161 19.027 19.000 0.313 0.000 1.026 341 A HN 0.928 nan 8.150 nan 0.000 0.474 342 G N -0.515 108.506 108.800 0.368 0.000 2.502 342 G HA2 0.506 4.466 3.960 0.000 0.000 0.311 342 G HA3 0.506 4.466 3.960 0.000 0.000 0.311 342 G C -1.035 173.775 174.900 -0.150 0.000 1.270 342 G CA -0.094 45.038 45.100 0.053 0.000 0.948 342 G HN 0.338 nan 8.290 nan 0.000 0.487 343 H N 4.413 123.255 119.070 -0.380 0.000 2.380 343 H HA 0.194 4.750 4.556 0.000 0.000 0.231 343 H C 0.520 175.478 175.328 -0.617 0.000 1.415 343 H CA -0.422 55.140 56.048 -0.810 0.000 1.433 343 H CB 0.752 30.021 29.762 -0.822 0.000 1.544 343 H HN 0.404 nan 8.280 nan 0.000 0.503 344 L N 1.075 121.732 121.223 -0.943 0.000 2.395 344 L HA -0.021 4.319 4.340 0.000 0.000 0.218 344 L C 0.942 177.621 176.870 -0.318 0.000 1.130 344 L CA 0.404 54.993 54.840 -0.417 0.000 0.826 344 L CB -0.093 41.899 42.059 -0.112 0.000 0.941 344 L HN 0.329 nan 8.230 nan 0.000 0.451 345 N N 0.570 119.028 118.700 -0.404 0.000 2.295 345 N HA 0.107 4.847 4.740 0.000 0.000 0.221 345 N C 0.777 176.093 175.510 -0.323 0.000 1.129 345 N CA 0.118 53.066 53.050 -0.170 0.000 0.836 345 N CB 0.360 38.986 38.487 0.230 0.000 1.040 345 N HN 0.185 nan 8.380 nan 0.000 0.494 346 G N -0.482 107.983 108.800 -0.557 0.000 2.516 346 G HA2 0.284 4.244 3.960 0.000 0.000 0.276 346 G HA3 0.284 4.244 3.960 0.000 0.000 0.276 346 G C -0.177 174.672 174.900 -0.085 0.000 1.390 346 G CA -0.376 44.517 45.100 -0.344 0.000 1.050 346 G HN 0.012 nan 8.290 nan 0.000 0.519 347 V N 0.002 119.908 119.914 -0.012 0.000 2.555 347 V HA 0.100 4.220 4.120 0.000 0.000 0.286 347 V C -0.345 175.622 176.094 -0.211 0.000 1.044 347 V CA -0.398 61.824 62.300 -0.130 0.000 1.026 347 V CB 0.834 32.502 31.823 -0.258 0.000 0.981 347 V HN 0.482 nan 8.190 nan 0.000 0.480 348 Y N 5.687 125.821 120.300 -0.276 0.000 2.531 348 Y HA 0.345 4.895 4.550 0.000 0.000 0.347 348 Y C -0.328 175.397 175.900 -0.293 0.000 1.024 348 Y CA -0.031 57.966 58.100 -0.172 0.000 1.306 348 Y CB 0.092 38.505 38.460 -0.080 0.000 1.149 348 Y HN 0.566 nan 8.280 nan 0.000 0.527 349 Y N 3.360 123.466 120.300 -0.323 0.000 2.387 349 Y HA 0.328 4.878 4.550 0.000 0.000 0.330 349 Y C -0.001 175.673 175.900 -0.377 0.000 1.133 349 Y CA -0.844 57.084 58.100 -0.286 0.000 1.152 349 Y CB 1.321 39.568 38.460 -0.356 0.000 1.215 349 Y HN 0.440 nan 8.280 nan 0.000 0.466 350 Q N 0.706 120.406 119.800 -0.166 0.000 2.274 350 Q HA 0.485 4.825 4.340 0.000 0.000 0.256 350 Q C 0.691 176.188 176.000 -0.838 0.000 0.927 350 Q CA 0.866 56.390 55.803 -0.465 0.000 0.939 350 Q CB 1.061 29.702 28.738 -0.161 0.000 1.201 350 Q HN 0.895 nan 8.270 nan 0.000 0.426 351 G N 2.209 109.926 108.800 -1.805 0.000 2.299 351 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 351 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 351 G C 0.727 174.774 174.900 -1.421 0.000 1.027 351 G CA 0.335 44.626 45.100 -1.347 0.000 0.619 351 G HN 1.667 nan 8.290 nan 0.000 0.513 352 G N -1.397 106.611 108.800 -1.321 0.000 3.349 352 G HA2 0.144 4.104 3.960 0.000 0.000 0.202 352 G HA3 0.144 4.104 3.960 0.000 0.000 0.202 352 G C 0.914 175.465 174.900 -0.583 0.000 1.588 352 G CA 1.058 45.520 45.100 -1.064 0.000 1.198 352 G HN 2.317 nan 8.290 nan 0.000 0.588 353 T N 0.585 114.977 114.554 -0.271 0.000 2.834 353 T HA 0.552 4.902 4.350 0.000 0.000 0.298 353 T C -0.295 174.383 174.700 -0.037 0.000 0.966 353 T CA 0.647 62.728 62.100 -0.032 0.000 1.141 353 T CB 0.938 69.822 68.868 0.027 0.000 0.905 353 T HN 1.663 nan 8.240 nan 0.000 0.535 354 Y N 0.623 120.816 120.300 -0.180 0.000 2.457 354 Y HA 0.683 5.233 4.550 0.000 0.000 0.343 354 Y C -0.125 175.642 175.900 -0.222 0.000 0.994 354 Y CA -1.474 56.453 58.100 -0.288 0.000 1.031 354 Y CB 0.891 38.913 38.460 -0.730 0.000 1.246 354 Y HN 0.842 nan 8.280 nan 0.000 0.449 355 S N 2.353 117.900 115.700 -0.255 0.000 2.655 355 S HA 0.267 4.737 4.470 0.000 0.000 0.265 355 S C 0.934 175.190 174.600 -0.574 0.000 1.240 355 S CA -0.470 57.436 58.200 -0.491 0.000 0.986 355 S CB 1.539 64.541 63.200 -0.330 0.000 0.985 355 S HN 0.937 nan 8.310 nan 0.000 0.562 356 K N -0.075 119.808 120.400 -0.862 0.000 2.211 356 K HA 0.005 4.325 4.320 0.000 0.000 0.203 356 K C 1.985 178.444 176.600 -0.234 0.000 1.050 356 K CA 0.983 56.874 56.287 -0.659 0.000 0.945 356 K CB -0.663 31.441 32.500 -0.661 0.000 0.732 356 K HN 0.744 nan 8.250 nan 0.000 0.451 357 A N 0.035 122.729 122.820 -0.209 0.000 2.067 357 A HA -0.004 4.316 4.320 0.000 0.000 0.217 357 A C 1.881 179.446 177.584 -0.032 0.000 1.156 357 A CA 1.082 53.057 52.037 -0.104 0.000 0.683 357 A CB -0.076 18.860 19.000 -0.107 0.000 0.808 357 A HN 0.237 nan 8.150 nan 0.000 0.455 358 S N -0.796 114.896 115.700 -0.013 0.000 2.453 358 S HA 0.003 4.473 4.470 0.000 0.000 0.231 358 S C 1.087 175.792 174.600 0.175 0.000 1.005 358 S CA 1.026 59.273 58.200 0.079 0.000 0.949 358 S CB -0.187 63.066 63.200 0.088 0.000 0.774 358 S HN 0.626 nan 8.310 nan 0.000 0.510 359 T N 3.487 118.153 114.554 0.187 0.000 2.859 359 T HA 0.419 4.769 4.350 0.000 0.000 0.281 359 T C -2.861 171.933 174.700 0.156 0.000 1.005 359 T CA -2.464 59.788 62.100 0.253 0.000 1.025 359 T CB 1.062 70.162 68.868 0.387 0.000 0.977 359 T HN -0.083 nan 8.240 nan 0.000 0.458 360 P HA 0.244 nan 4.420 nan 0.000 0.272 360 P C 0.281 177.648 177.300 0.111 0.000 1.230 360 P CA -0.107 63.053 63.100 0.100 0.000 0.788 360 P CB 0.438 32.193 31.700 0.091 0.000 0.949 361 N N 0.365 119.109 118.700 0.075 0.000 2.887 361 N HA -0.223 4.517 4.740 0.000 0.000 0.219 361 N C 0.924 176.353 175.510 -0.135 0.000 0.855 361 N CA 2.411 55.507 53.050 0.077 0.000 1.164 361 N CB -1.780 36.853 38.487 0.243 0.000 0.969 361 N HN 0.909 nan 8.380 nan 0.000 0.610 362 G N -0.135 108.584 108.800 -0.135 0.000 2.164 362 G HA2 -0.244 3.716 3.960 0.000 0.000 0.212 362 G HA3 -0.244 3.716 3.960 0.000 0.000 0.212 362 G C -0.533 174.096 174.900 -0.452 0.000 1.031 362 G CA 0.377 45.303 45.100 -0.290 0.000 0.730 362 G HN 0.502 nan 8.290 nan 0.000 0.501 363 Y N 0.172 120.586 120.300 0.190 0.000 2.524 363 Y HA 0.455 5.005 4.550 0.000 0.000 0.347 363 Y C 0.250 176.265 175.900 0.192 0.000 1.005 363 Y CA -1.084 57.096 58.100 0.134 0.000 1.025 363 Y CB 1.292 39.747 38.460 -0.009 0.000 1.275 363 Y HN 0.244 nan 8.280 nan 0.000 0.460 364 D N 0.820 121.298 120.400 0.130 0.000 2.487 364 D HA -0.049 4.591 4.640 0.000 0.000 0.243 364 D C -0.462 176.008 176.300 0.283 0.000 1.154 364 D CA 0.399 54.445 54.000 0.077 0.000 0.876 364 D CB 0.876 41.413 40.800 -0.438 0.000 1.161 364 D HN 0.802 nan 8.370 nan 0.000 0.478 365 N N 0.950 119.893 118.700 0.405 0.000 2.445 365 N HA 0.091 4.831 4.740 0.000 0.000 0.204 365 N C 1.186 176.883 175.510 0.311 0.000 1.098 365 N CA -0.214 53.024 53.050 0.315 0.000 0.859 365 N CB 0.564 39.254 38.487 0.338 0.000 1.249 365 N HN 0.527 nan 8.380 nan 0.000 0.462 366 G N 1.234 110.151 108.800 0.196 0.000 2.699 366 G HA2 0.202 4.162 3.960 0.000 0.000 0.246 366 G HA3 0.202 4.162 3.960 0.000 0.000 0.246 366 G C 0.014 175.031 174.900 0.195 0.000 1.219 366 G CA -0.388 44.804 45.100 0.154 0.000 0.866 366 G HN 0.141 nan 8.290 nan 0.000 0.572 367 I N 1.289 121.918 120.570 0.098 0.000 2.573 367 I HA 0.078 4.248 4.170 0.000 0.000 0.295 367 I C 0.628 176.843 176.117 0.164 0.000 1.141 367 I CA 0.432 61.761 61.300 0.048 0.000 1.364 367 I CB -0.742 37.254 38.000 -0.007 0.000 1.447 367 I HN 0.289 nan 8.210 nan 0.000 0.571 368 I N 2.761 123.448 120.570 0.196 0.000 2.750 368 I HA 0.561 4.731 4.170 0.000 0.000 0.308 368 I C -0.921 175.417 176.117 0.368 0.000 1.016 368 I CA -0.656 60.809 61.300 0.275 0.000 1.098 368 I CB 2.421 40.564 38.000 0.238 0.000 1.279 368 I HN 0.553 nan 8.210 nan 0.000 0.454 369 W N 4.776 126.140 121.300 0.108 0.000 2.409 369 W HA 0.461 5.121 4.660 0.000 0.000 0.285 369 W C 0.244 176.756 176.519 -0.011 0.000 1.030 369 W CA -0.572 56.817 57.345 0.074 0.000 1.330 369 W CB 2.154 31.690 29.460 0.127 0.000 1.236 369 W HN 0.907 nan 8.180 nan 0.000 0.341 370 A N 1.707 124.358 122.820 -0.283 0.000 2.032 370 A HA -0.258 4.062 4.320 0.000 0.000 0.221 370 A C 1.919 178.927 177.584 -0.959 0.000 1.165 370 A CA 2.737 54.350 52.037 -0.706 0.000 0.645 370 A CB -0.630 17.772 19.000 -0.996 0.000 0.807 370 A HN 0.548 nan 8.150 nan 0.000 0.453 371 T N -6.086 108.168 114.554 -0.501 0.000 3.085 371 T HA -0.078 4.272 4.350 0.000 0.000 0.263 371 T C 1.302 176.106 174.700 0.173 0.000 1.127 371 T CA 1.122 63.155 62.100 -0.112 0.000 1.103 371 T CB -0.170 68.688 68.868 -0.018 0.000 0.921 371 T HN 0.655 nan 8.240 nan 0.000 0.510 372 W N 1.322 122.637 121.300 0.026 0.000 2.952 372 W HA 0.467 5.128 4.660 0.000 0.000 0.251 372 W C 0.113 176.626 176.519 -0.009 0.000 1.144 372 W CA -0.056 57.341 57.345 0.086 0.000 1.551 372 W CB 0.737 30.324 29.460 0.211 0.000 0.978 372 W HN -0.179 nan 8.180 nan 0.000 0.648 373 K N -0.151 120.222 120.400 -0.046 0.000 2.378 373 K HA 0.297 4.617 4.320 0.000 0.000 0.244 373 K C -0.334 176.162 176.600 -0.174 0.000 1.039 373 K CA -0.649 55.493 56.287 -0.243 0.000 0.863 373 K CB 0.918 33.285 32.500 -0.222 0.000 1.326 373 K HN -0.313 nan 8.250 nan 0.000 0.460 374 T N 0.131 114.601 114.554 -0.140 0.000 2.813 374 T HA 0.067 4.417 4.350 0.000 0.000 0.297 374 T C 1.356 176.025 174.700 -0.051 0.000 1.036 374 T CA -0.003 62.046 62.100 -0.085 0.000 1.044 374 T CB 0.476 69.344 68.868 0.001 0.000 0.993 374 T HN 0.610 nan 8.240 nan 0.000 0.535 375 R N 0.765 121.185 120.500 -0.134 0.000 2.285 375 R HA 0.012 4.352 4.340 0.000 0.000 0.213 375 R C 0.687 176.680 176.300 -0.512 0.000 1.068 375 R CA 1.065 57.000 56.100 -0.274 0.000 1.004 375 R CB -0.206 29.873 30.300 -0.369 0.000 0.873 375 R HN 0.685 nan 8.270 nan 0.000 0.467 376 W N 0.005 121.205 121.300 -0.167 0.000 2.937 376 W HA 0.299 4.959 4.660 0.000 0.000 0.435 376 W C -0.758 175.521 176.519 -0.399 0.000 0.912 376 W CA -0.987 55.986 57.345 -0.620 0.000 2.209 376 W CB 0.283 29.424 29.460 -0.533 0.000 1.144 376 W HN -0.033 nan 8.180 nan 0.000 0.762 377 Y N 0.990 121.295 120.300 0.008 0.000 2.329 377 Y HA 0.481 5.031 4.550 0.000 0.000 0.328 377 Y C -0.130 175.942 175.900 0.286 0.000 0.992 377 Y CA -1.122 57.060 58.100 0.138 0.000 1.151 377 Y CB 1.339 39.823 38.460 0.041 0.000 1.150 377 Y HN -0.245 nan 8.280 nan 0.000 0.450 378 S N 6.308 122.019 115.700 0.019 0.000 2.554 378 S HA 0.566 5.036 4.470 0.000 0.000 0.278 378 S C -0.320 174.293 174.600 0.023 0.000 1.242 378 S CA -0.821 57.424 58.200 0.076 0.000 1.051 378 S CB 0.285 63.524 63.200 0.066 0.000 0.986 378 S HN 0.629 nan 8.310 nan 0.000 0.502 379 M N 3.985 123.657 119.600 0.120 0.000 2.250 379 M HA 0.271 4.751 4.480 0.000 0.000 0.344 379 M C 1.262 177.519 176.300 -0.073 0.000 1.150 379 M CA 0.028 55.402 55.300 0.124 0.000 1.147 379 M CB 0.675 33.354 32.600 0.132 0.000 1.498 379 M HN 0.803 nan 8.290 nan 0.000 0.461 380 K N 1.790 121.947 120.400 -0.405 0.000 2.044 380 K HA 0.025 4.345 4.320 0.000 0.000 0.204 380 K C -0.049 176.371 176.600 -0.299 0.000 1.049 380 K CA 1.227 56.989 56.287 -0.875 0.000 0.945 380 K CB 0.536 32.122 32.500 -1.524 0.000 0.724 380 K HN 0.507 nan 8.250 nan 0.000 0.440 381 K N 0.573 120.845 120.400 -0.213 0.000 2.378 381 K HA 0.279 4.599 4.320 0.000 0.000 0.252 381 K C -1.525 174.997 176.600 -0.130 0.000 0.931 381 K CA -0.563 55.638 56.287 -0.143 0.000 0.794 381 K CB 2.417 34.821 32.500 -0.161 0.000 1.181 381 K HN -0.110 nan 8.250 nan 0.000 0.425 382 T N 1.324 115.793 114.554 -0.141 0.000 2.971 382 T HA 0.376 4.726 4.350 0.000 0.000 0.304 382 T C -1.092 173.483 174.700 -0.208 0.000 1.038 382 T CA -0.654 61.342 62.100 -0.174 0.000 1.007 382 T CB 1.778 70.564 68.868 -0.137 0.000 1.055 382 T HN 0.446 nan 8.240 nan 0.000 0.451 383 T N 3.757 118.165 114.554 -0.243 0.000 2.879 383 T HA 0.538 4.888 4.350 0.000 0.000 0.290 383 T C -0.513 174.003 174.700 -0.306 0.000 0.993 383 T CA -0.676 61.263 62.100 -0.268 0.000 0.975 383 T CB 1.022 69.746 68.868 -0.240 0.000 0.981 383 T HN 0.460 nan 8.240 nan 0.000 0.439 384 M N 4.383 123.737 119.600 -0.410 0.000 2.078 384 M HA 0.430 4.910 4.480 0.000 0.000 0.320 384 M C -0.324 175.571 176.300 -0.675 0.000 0.969 384 M CA -0.721 54.232 55.300 -0.579 0.000 0.929 384 M CB 1.261 33.366 32.600 -0.825 0.000 1.504 384 M HN 0.513 nan 8.290 nan 0.000 0.419 385 K N 3.943 124.198 120.400 -0.242 0.000 2.426 385 K HA 0.894 5.214 4.320 0.000 0.000 0.251 385 K C -1.163 175.675 176.600 0.397 0.000 0.941 385 K CA -0.927 55.424 56.287 0.107 0.000 0.808 385 K CB 2.384 34.954 32.500 0.116 0.000 1.265 385 K HN 0.744 nan 8.250 nan 0.000 0.432 386 I N -0.636 120.245 120.570 0.518 0.000 2.646 386 I HA 0.678 4.848 4.170 0.000 0.000 0.299 386 I C -0.955 175.381 176.117 0.365 0.000 1.036 386 I CA -1.192 60.391 61.300 0.471 0.000 1.074 386 I CB 1.795 40.032 38.000 0.395 0.000 1.258 386 I HN 0.763 nan 8.210 nan 0.000 0.430 387 I N 4.804 125.469 120.570 0.158 0.000 2.802 387 I HA 0.528 4.698 4.170 0.000 0.000 0.298 387 I C -2.614 173.370 176.117 -0.221 0.000 1.176 387 I CA -2.354 58.807 61.300 -0.231 0.000 1.025 387 I CB 3.311 40.682 38.000 -1.049 0.000 1.243 387 I HN 0.414 nan 8.210 nan 0.000 0.424 388 P HA 0.001 nan 4.420 nan 0.000 0.262 388 P C 0.007 177.149 177.300 -0.262 0.000 1.182 388 P CA 0.344 63.100 63.100 -0.575 0.000 0.761 388 P CB 0.260 31.657 31.700 -0.506 0.000 0.795 389 F N 4.229 124.024 119.950 -0.258 0.000 2.293 389 F HA -0.185 4.342 4.527 0.000 0.000 0.300 389 F C 1.953 177.683 175.800 -0.118 0.000 1.086 389 F CA 1.453 59.373 58.000 -0.133 0.000 1.375 389 F CB -0.215 38.753 39.000 -0.053 0.000 1.045 389 F HN 0.328 nan 8.300 nan 0.000 0.516 390 N N 0.511 119.182 118.700 -0.048 0.000 2.381 390 N HA -0.218 4.522 4.740 0.000 0.000 0.182 390 N C 1.815 177.219 175.510 -0.176 0.000 1.025 390 N CA 1.079 54.077 53.050 -0.088 0.000 0.888 390 N CB -0.541 37.914 38.487 -0.054 0.000 0.965 390 N HN 0.249 nan 8.380 nan 0.000 0.438 391 R N 0.105 120.464 120.500 -0.236 0.000 2.140 391 R HA 0.205 4.545 4.340 0.000 0.000 0.213 391 R C 2.062 178.196 176.300 -0.278 0.000 1.059 391 R CA 0.053 56.005 56.100 -0.248 0.000 1.000 391 R CB -0.755 29.374 30.300 -0.286 0.000 0.910 391 R HN 0.142 nan 8.270 nan 0.000 0.455 392 L N -0.117 120.886 121.223 -0.367 0.000 1.991 392 L HA -0.159 4.181 4.340 0.000 0.000 0.221 392 L C -0.137 176.590 176.870 -0.237 0.000 1.079 392 L CA 2.087 56.719 54.840 -0.347 0.000 0.778 392 L CB -0.365 41.377 42.059 -0.529 0.000 0.893 392 L HN 0.340 nan 8.230 nan 0.000 0.437 393 T N -1.713 112.691 114.554 -0.251 0.000 2.840 393 T HA 0.436 4.786 4.350 0.000 0.000 0.317 393 T C -0.259 174.363 174.700 -0.131 0.000 1.401 393 T CA -0.240 61.768 62.100 -0.155 0.000 1.028 393 T CB 1.531 70.327 68.868 -0.120 0.000 1.317 393 T HN 0.283 nan 8.240 nan 0.000 0.495 394 I N 0.000 120.519 120.570 -0.086 0.000 2.984 394 I HA 0.000 4.170 4.170 0.000 0.000 0.288 394 I CA 0.000 61.264 61.300 -0.061 0.000 1.566 394 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494