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 2hlo_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 0.000 174.559 174.700 -0.236 0.000 1.109 102 T CA 0.000 61.925 62.100 -0.292 0.000 1.349 102 T CB 0.000 68.780 68.868 -0.147 0.000 0.612 103 H N 2.900 121.972 119.070 0.003 0.000 3.680 103 H HA 0.119 4.675 4.556 -0.000 0.000 0.204 103 H C 0.577 175.902 175.328 -0.006 0.000 1.738 103 H CA -0.241 55.812 56.048 0.008 0.000 1.409 103 H CB -0.285 29.483 29.762 0.010 0.000 1.730 103 H HN 0.524 nan 8.280 nan 0.000 0.684 104 D N 0.890 121.313 120.400 0.039 0.000 2.084 104 D HA -0.152 4.488 4.640 -0.000 0.000 0.231 104 D C 1.822 178.099 176.300 -0.039 0.000 1.023 104 D CA 1.163 55.158 54.000 -0.008 0.000 0.934 104 D CB -0.343 40.441 40.800 -0.026 0.000 1.205 104 D HN 0.204 nan 8.370 nan 0.000 0.485 105 S N 0.240 115.887 115.700 -0.089 0.000 2.465 105 S HA -0.117 4.353 4.470 -0.000 0.000 0.241 105 S C 2.044 176.525 174.600 -0.199 0.000 1.000 105 S CA 0.705 58.724 58.200 -0.301 0.000 0.964 105 S CB -0.220 62.732 63.200 -0.414 0.000 0.763 105 S HN 0.161 nan 8.310 nan 0.000 0.512 106 S N 2.223 117.960 115.700 0.061 0.000 2.482 106 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 106 S C 1.710 176.364 174.600 0.089 0.000 1.048 106 S CA 1.492 59.782 58.200 0.151 0.000 1.158 106 S CB -0.600 62.679 63.200 0.132 0.000 1.130 106 S HN 0.501 nan 8.310 nan 0.000 0.413 107 I N 1.433 122.030 120.570 0.045 0.000 2.761 107 I HA -0.202 3.968 4.170 -0.000 0.000 0.266 107 I C 2.258 178.372 176.117 -0.005 0.000 1.239 107 I CA 1.055 62.366 61.300 0.019 0.000 1.451 107 I CB -0.496 37.509 38.000 0.010 0.000 1.096 107 I HN 0.216 nan 8.210 nan 0.000 0.465 108 R N -0.817 119.649 120.500 -0.057 0.000 2.173 108 R HA -0.021 4.319 4.340 -0.000 0.000 0.208 108 R C 1.908 178.155 176.300 -0.088 0.000 1.035 108 R CA 0.748 56.778 56.100 -0.117 0.000 1.004 108 R CB -0.147 30.015 30.300 -0.230 0.000 0.917 108 R HN 0.253 nan 8.270 nan 0.000 0.462 109 Y N 0.541 120.855 120.300 0.024 0.000 2.231 109 Y HA -0.031 4.519 4.550 -0.000 0.000 0.294 109 Y C 1.900 177.820 175.900 0.034 0.000 1.120 109 Y CA 0.531 58.647 58.100 0.027 0.000 1.141 109 Y CB -0.299 38.174 38.460 0.022 0.000 1.022 109 Y HN -0.115 nan 8.280 nan 0.000 0.523 110 L N -0.030 121.310 121.223 0.195 0.000 2.265 110 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 110 L C 2.200 179.145 176.870 0.124 0.000 1.117 110 L CA 1.493 56.410 54.840 0.128 0.000 0.782 110 L CB -0.663 41.442 42.059 0.077 0.000 0.914 110 L HN 0.230 nan 8.230 nan 0.000 0.441 111 Q N -0.710 119.151 119.800 0.101 0.000 2.212 111 Q HA -0.100 4.240 4.340 -0.000 0.000 0.199 111 Q C 2.083 178.175 176.000 0.154 0.000 0.950 111 Q CA 0.906 56.770 55.803 0.101 0.000 0.863 111 Q CB 0.189 28.952 28.738 0.041 0.000 0.944 111 Q HN 0.595 nan 8.270 nan 0.000 0.465 112 E N 0.365 120.647 120.200 0.136 0.000 2.028 112 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 112 E C 2.152 178.825 176.600 0.122 0.000 0.988 112 E CA 0.719 57.195 56.400 0.127 0.000 0.799 112 E CB -0.042 29.746 29.700 0.148 0.000 0.755 112 E HN 0.267 nan 8.360 nan 0.000 0.447 113 I N 0.586 121.234 120.570 0.131 0.000 2.127 113 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 113 I C 2.506 178.682 176.117 0.100 0.000 1.075 113 I CA 1.502 62.860 61.300 0.097 0.000 1.334 113 I CB -0.459 37.596 38.000 0.092 0.000 1.040 113 I HN 0.177 nan 8.210 nan 0.000 0.405 114 Y N 2.348 122.664 120.300 0.027 0.000 2.014 114 Y HA -0.384 4.166 4.550 -0.000 0.000 0.270 114 Y C 2.388 178.298 175.900 0.016 0.000 1.145 114 Y CA 2.357 60.469 58.100 0.019 0.000 1.106 114 Y CB -0.648 37.823 38.460 0.018 0.000 0.968 114 Y HN 0.147 nan 8.280 nan 0.000 0.484 115 N N -0.248 118.553 118.700 0.168 0.000 2.137 115 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 115 N C 2.119 177.592 175.510 -0.062 0.000 1.017 115 N CA 1.544 54.617 53.050 0.037 0.000 0.859 115 N CB -0.568 38.000 38.487 0.135 0.000 1.002 115 N HN 0.465 nan 8.380 nan 0.000 0.428 116 S N 0.977 116.664 115.700 -0.023 0.000 2.335 116 S HA -0.105 4.365 4.470 -0.000 0.000 0.216 116 S C 1.135 175.695 174.600 -0.067 0.000 1.032 116 S CA 1.264 59.447 58.200 -0.028 0.000 1.000 116 S CB -0.616 62.587 63.200 0.005 0.000 0.928 116 S HN 0.637 nan 8.310 nan 0.000 0.434 117 N N 0.230 118.882 118.700 -0.080 0.000 2.535 117 N HA 0.031 4.771 4.740 -0.000 0.000 0.203 117 N C 1.003 176.424 175.510 -0.149 0.000 1.301 117 N CA 0.212 53.209 53.050 -0.089 0.000 0.859 117 N CB -0.438 38.013 38.487 -0.060 0.000 1.055 117 N HN 0.535 nan 8.380 nan 0.000 0.457 118 N N -0.423 118.156 118.700 -0.202 0.000 2.273 118 N HA -0.043 4.697 4.740 -0.000 0.000 0.192 118 N C 1.440 176.868 175.510 -0.138 0.000 1.132 118 N CA -0.037 52.864 53.050 -0.247 0.000 0.887 118 N CB 0.329 38.546 38.487 -0.450 0.000 1.048 118 N HN 0.097 nan 8.380 nan 0.000 0.490 119 Q N 0.929 120.670 119.800 -0.099 0.000 2.339 119 Q HA 0.132 4.472 4.340 -0.000 0.000 0.205 119 Q C 1.536 177.508 176.000 -0.046 0.000 0.925 119 Q CA 0.991 56.759 55.803 -0.058 0.000 0.898 119 Q CB 0.314 29.029 28.738 -0.039 0.000 1.013 119 Q HN 0.007 nan 8.270 nan 0.000 0.504 120 K N 0.300 120.670 120.400 -0.051 0.000 2.057 120 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 120 K C 2.035 178.611 176.600 -0.039 0.000 1.050 120 K CA 1.054 57.318 56.287 -0.039 0.000 0.935 120 K CB -0.284 32.193 32.500 -0.037 0.000 0.715 120 K HN 0.313 nan 8.250 nan 0.000 0.439 121 I N 0.927 121.466 120.570 -0.052 0.000 2.163 121 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 121 I C 2.364 178.459 176.117 -0.036 0.000 1.085 121 I CA 1.050 62.322 61.300 -0.047 0.000 1.347 121 I CB -0.377 37.586 38.000 -0.062 0.000 1.044 121 I HN -0.144 nan 8.210 nan 0.000 0.408 122 V N 1.065 120.955 119.914 -0.039 0.000 2.332 122 V HA -0.325 3.794 4.120 -0.000 0.000 0.248 122 V C 1.986 178.067 176.094 -0.021 0.000 1.055 122 V CA 2.383 64.666 62.300 -0.028 0.000 1.038 122 V CB -0.900 30.906 31.823 -0.028 0.000 0.651 122 V HN 0.489 nan 8.190 nan 0.000 0.450 123 N N -0.292 118.395 118.700 -0.022 0.000 2.142 123 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 123 N C 1.764 177.265 175.510 -0.015 0.000 1.023 123 N CA 1.085 54.125 53.050 -0.017 0.000 0.852 123 N CB -0.166 38.312 38.487 -0.016 0.000 0.998 123 N HN 0.329 nan 8.380 nan 0.000 0.424 124 L N 2.059 123.271 121.223 -0.017 0.000 2.131 124 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 124 L C 1.697 178.559 176.870 -0.013 0.000 1.092 124 L CA 1.675 56.505 54.840 -0.015 0.000 0.759 124 L CB -0.257 41.792 42.059 -0.017 0.000 0.903 124 L HN 0.007 nan 8.230 nan 0.000 0.435 125 K N -0.715 119.677 120.400 -0.014 0.000 2.097 125 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 125 K C 1.941 178.536 176.600 -0.009 0.000 1.050 125 K CA 1.267 57.547 56.287 -0.012 0.000 0.938 125 K CB -0.123 32.369 32.500 -0.013 0.000 0.718 125 K HN 0.340 nan 8.250 nan 0.000 0.442 126 E N 1.258 121.452 120.200 -0.010 0.000 2.077 126 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 126 E C 1.804 178.400 176.600 -0.007 0.000 0.989 126 E CA 1.300 57.695 56.400 -0.008 0.000 0.800 126 E CB -0.050 29.645 29.700 -0.008 0.000 0.746 126 E HN 0.299 nan 8.360 nan 0.000 0.452 127 K N 0.532 120.928 120.400 -0.008 0.000 2.147 127 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 127 K C 2.250 178.846 176.600 -0.006 0.000 1.049 127 K CA 0.796 57.079 56.287 -0.007 0.000 0.936 127 K CB -0.045 32.450 32.500 -0.008 0.000 0.722 127 K HN -0.066 nan 8.250 nan 0.000 0.446 128 V N 1.444 121.354 119.914 -0.007 0.000 2.270 128 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 128 V C 2.365 178.455 176.094 -0.005 0.000 1.043 128 V CA 2.087 64.383 62.300 -0.006 0.000 1.014 128 V CB -0.694 31.125 31.823 -0.007 0.000 0.645 128 V HN 0.362 nan 8.190 nan 0.000 0.447 129 A N -0.862 121.955 122.820 -0.005 0.000 1.948 129 A HA -0.345 3.975 4.320 -0.000 0.000 0.220 129 A C 2.249 179.830 177.584 -0.004 0.000 1.177 129 A CA 2.333 54.367 52.037 -0.005 0.000 0.636 129 A CB -0.598 18.399 19.000 -0.005 0.000 0.815 129 A HN 0.641 nan 8.150 nan 0.000 0.449 130 Q N -1.001 118.796 119.800 -0.004 0.000 2.084 130 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 130 Q C 1.999 177.997 176.000 -0.004 0.000 0.978 130 Q CA 1.620 57.420 55.803 -0.004 0.000 0.844 130 Q CB -0.223 28.512 28.738 -0.004 0.000 0.898 130 Q HN 0.568 nan 8.270 nan 0.000 0.426 131 L N 1.236 122.456 121.223 -0.004 0.000 2.017 131 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 131 L C 2.154 179.022 176.870 -0.004 0.000 1.073 131 L CA 2.228 57.066 54.840 -0.004 0.000 0.745 131 L CB -0.701 41.356 42.059 -0.004 0.000 0.894 131 L HN 0.310 nan 8.230 nan 0.000 0.432 132 E N -0.597 119.601 120.200 -0.004 0.000 2.130 132 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 132 E C 2.009 178.607 176.600 -0.003 0.000 0.998 132 E CA 1.183 57.581 56.400 -0.003 0.000 0.806 132 E CB -0.167 29.531 29.700 -0.003 0.000 0.738 132 E HN 0.648 nan 8.360 nan 0.000 0.459 133 A N 0.424 123.242 122.820 -0.003 0.000 2.015 133 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 133 A C 1.872 179.454 177.584 -0.003 0.000 1.163 133 A CA 1.123 53.158 52.037 -0.003 0.000 0.646 133 A CB -0.201 18.797 19.000 -0.003 0.000 0.806 133 A HN 0.312 nan 8.150 nan 0.000 0.448 134 Q N -1.672 118.126 119.800 -0.004 0.000 2.403 134 Q HA 0.054 4.394 4.340 -0.000 0.000 0.203 134 Q C 0.066 176.063 176.000 -0.004 0.000 0.932 134 Q CA 0.200 56.001 55.803 -0.004 0.000 0.945 134 Q CB 0.121 28.857 28.738 -0.004 0.000 1.045 134 Q HN 0.656 nan 8.270 nan 0.000 0.511 135 C N 1.158 120.456 119.300 -0.003 0.000 2.513 135 C HA 0.291 4.751 4.460 -0.000 0.000 0.281 135 C C 1.122 176.110 174.990 -0.003 0.000 1.501 135 C CA -0.582 58.434 59.018 -0.003 0.000 1.749 135 C CB -0.175 27.563 27.740 -0.003 0.000 2.955 135 C HN 0.380 nan 8.230 nan 0.000 0.532 136 Q N 0.258 120.056 119.800 -0.003 0.000 2.402 136 Q HA 0.179 4.519 4.340 -0.000 0.000 0.231 136 Q C 0.643 176.641 176.000 -0.003 0.000 0.888 136 Q CA 0.633 56.434 55.803 -0.003 0.000 0.938 136 Q CB 0.432 29.168 28.738 -0.003 0.000 1.086 136 Q HN 0.609 nan 8.270 nan 0.000 0.543 137 E N 2.388 122.586 120.200 -0.004 0.000 2.349 137 E HA 0.245 4.595 4.350 -0.000 0.000 0.265 137 E C -1.738 174.859 176.600 -0.004 0.000 1.064 137 E CA -1.359 55.038 56.400 -0.004 0.000 0.886 137 E CB 0.584 30.281 29.700 -0.005 0.000 1.036 137 E HN 0.135 nan 8.360 nan 0.000 0.413 138 P HA 0.225 nan 4.420 nan 0.000 0.289 138 P C -0.281 177.016 177.300 -0.006 0.000 1.299 138 P CA -0.492 62.605 63.100 -0.005 0.000 0.766 138 P CB 0.564 32.261 31.700 -0.004 0.000 1.226 139 C N -0.049 119.247 119.300 -0.006 0.000 2.652 139 C HA 0.217 4.677 4.460 -0.000 0.000 0.412 139 C C 0.949 175.934 174.990 -0.009 0.000 1.294 139 C CA -0.110 58.904 59.018 -0.007 0.000 2.127 139 C CB -0.944 26.792 27.740 -0.007 0.000 2.691 139 C HN 0.458 nan 8.230 nan 0.000 0.615 140 K N 2.153 122.547 120.400 -0.010 0.000 2.339 140 K HA 0.180 4.500 4.320 -0.000 0.000 0.286 140 K C -0.273 176.318 176.600 -0.015 0.000 1.050 140 K CA 0.370 56.650 56.287 -0.013 0.000 0.956 140 K CB 0.174 32.666 32.500 -0.013 0.000 0.990 140 K HN 0.651 nan 8.250 nan 0.000 0.475 141 D N 2.042 122.431 120.400 -0.018 0.000 2.198 141 D HA 0.069 4.709 4.640 -0.000 0.000 0.245 141 D C 0.659 176.944 176.300 -0.025 0.000 1.079 141 D CA -0.201 53.788 54.000 -0.019 0.000 0.854 141 D CB 1.421 42.209 40.800 -0.019 0.000 1.148 141 D HN 0.665 nan 8.370 nan 0.000 0.456 142 T N 0.031 114.572 114.554 -0.022 0.000 2.985 142 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 142 T C 1.134 175.816 174.700 -0.030 0.000 1.076 142 T CA 0.548 62.634 62.100 -0.023 0.000 1.135 142 T CB -0.376 68.483 68.868 -0.016 0.000 0.890 142 T HN 0.232 nan 8.240 nan 0.000 0.480 143 V N 0.333 120.229 119.914 -0.030 0.000 2.432 143 V HA 0.575 4.695 4.120 -0.000 0.000 0.271 143 V C -0.749 175.307 176.094 -0.063 0.000 1.046 143 V CA -0.837 61.441 62.300 -0.037 0.000 0.945 143 V CB 0.644 32.451 31.823 -0.026 0.000 0.992 143 V HN 0.456 nan 8.190 nan 0.000 0.471 144 Q N 4.346 124.085 119.800 -0.101 0.000 2.421 144 Q HA 0.636 4.976 4.340 -0.000 0.000 0.280 144 Q C -1.149 174.715 176.000 -0.227 0.000 1.085 144 Q CA -0.849 54.863 55.803 -0.151 0.000 0.807 144 Q CB 3.215 31.847 28.738 -0.178 0.000 1.405 144 Q HN 0.831 nan 8.270 nan 0.000 0.419 145 I N 1.487 121.925 120.570 -0.221 0.000 2.428 145 I HA 0.259 4.429 4.170 -0.000 0.000 0.296 145 I C -0.394 175.531 176.117 -0.320 0.000 0.985 145 I CA -0.654 60.490 61.300 -0.259 0.000 1.260 145 I CB 0.930 38.803 38.000 -0.212 0.000 1.389 145 I HN 0.529 nan 8.210 nan 0.000 0.484 146 H N 3.428 122.264 119.070 -0.390 0.000 2.562 146 H HA 0.099 4.655 4.556 -0.000 0.000 0.352 146 H C 0.202 175.452 175.328 -0.130 0.000 1.125 146 H CA -0.173 55.665 56.048 -0.350 0.000 1.379 146 H CB 0.833 30.138 29.762 -0.763 0.000 1.464 146 H HN 0.481 nan 8.280 nan 0.000 0.563 147 D N 1.560 122.005 120.400 0.075 0.000 2.117 147 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 147 D C 0.617 177.008 176.300 0.151 0.000 0.982 147 D CA 0.794 54.856 54.000 0.103 0.000 0.828 147 D CB 0.026 40.866 40.800 0.067 0.000 0.967 147 D HN 0.433 nan 8.370 nan 0.000 0.464 148 I N 0.825 121.509 120.570 0.190 0.000 2.872 148 I HA -0.060 4.110 4.170 -0.000 0.000 0.291 148 I C 0.645 176.902 176.117 0.234 0.000 1.216 148 I CA 0.692 62.108 61.300 0.194 0.000 1.424 148 I CB 0.440 38.566 38.000 0.210 0.000 1.351 148 I HN -0.087 nan 8.210 nan 0.000 0.592 149 T N 2.355 116.992 114.554 0.138 0.000 2.778 149 T HA 0.804 5.154 4.350 -0.000 0.000 0.293 149 T C -0.147 174.572 174.700 0.030 0.000 1.144 149 T CA -0.406 61.761 62.100 0.111 0.000 1.010 149 T CB 2.117 71.044 68.868 0.098 0.000 1.325 149 T HN 1.012 nan 8.240 nan 0.000 0.515 150 G N -0.081 108.718 108.800 -0.002 0.000 2.317 150 G HA2 0.334 4.294 3.960 -0.000 0.000 0.293 150 G HA3 0.334 4.294 3.960 -0.000 0.000 0.293 150 G C -0.278 174.592 174.900 -0.049 0.000 1.287 150 G CA -0.590 44.492 45.100 -0.030 0.000 0.850 150 G HN 0.437 nan 8.290 nan 0.000 0.515 151 K N -0.061 120.318 120.400 -0.036 0.000 2.057 151 K HA 0.100 4.420 4.320 -0.000 0.000 0.206 151 K C 0.637 177.230 176.600 -0.012 0.000 1.050 151 K CA 2.195 58.469 56.287 -0.021 0.000 0.935 151 K CB -0.193 32.312 32.500 0.009 0.000 0.715 151 K HN 0.795 nan 8.250 nan 0.000 0.439 152 D N -3.460 116.934 120.400 -0.010 0.000 2.692 152 D HA 0.107 4.747 4.640 -0.000 0.000 0.303 152 D C 0.643 176.911 176.300 -0.053 0.000 1.278 152 D CA -0.666 53.342 54.000 0.013 0.000 0.852 152 D CB 0.174 41.057 40.800 0.138 0.000 1.375 152 D HN -0.180 nan 8.370 nan 0.000 0.453 153 c N -0.919 117.647 118.600 -0.056 0.000 2.413 153 c HA -0.106 4.464 4.570 -0.000 0.000 0.276 153 c C 2.401 176.385 174.090 -0.177 0.000 1.248 153 c CA 1.409 57.641 56.329 -0.160 0.000 1.742 153 c CB -1.057 41.383 42.510 -0.116 0.000 2.017 153 c HN 0.712 nan 8.230 nan 0.000 0.481 154 Q N 1.305 121.027 119.800 -0.131 0.000 2.124 154 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 154 Q C 1.692 177.610 176.000 -0.137 0.000 0.977 154 Q CA 1.983 57.691 55.803 -0.160 0.000 0.850 154 Q CB -0.569 28.059 28.738 -0.183 0.000 0.901 154 Q HN 0.647 nan 8.270 nan 0.000 0.429 155 D N -0.563 119.773 120.400 -0.108 0.000 2.117 155 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 155 D C 1.739 177.976 176.300 -0.105 0.000 0.982 155 D CA 1.053 55.000 54.000 -0.089 0.000 0.828 155 D CB -0.123 40.641 40.800 -0.060 0.000 0.967 155 D HN 0.411 nan 8.370 nan 0.000 0.464 156 I N 0.439 120.919 120.570 -0.149 0.000 2.361 156 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 156 I C 2.426 178.426 176.117 -0.196 0.000 1.133 156 I CA 0.870 62.054 61.300 -0.192 0.000 1.413 156 I CB -0.223 37.559 38.000 -0.364 0.000 1.073 156 I HN 0.001 nan 8.210 nan 0.000 0.424 157 A N 1.180 123.879 122.820 -0.203 0.000 1.858 157 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 157 A C 1.954 179.473 177.584 -0.108 0.000 1.190 157 A CA 1.793 53.733 52.037 -0.163 0.000 0.617 157 A CB -0.683 18.223 19.000 -0.157 0.000 0.827 157 A HN 0.390 nan 8.150 nan 0.000 0.443 158 N N 0.129 118.768 118.700 -0.101 0.000 2.513 158 N HA -0.095 4.645 4.740 -0.000 0.000 0.187 158 N C 0.967 176.444 175.510 -0.056 0.000 1.056 158 N CA 1.036 54.041 53.050 -0.075 0.000 0.907 158 N CB -0.207 38.235 38.487 -0.075 0.000 0.954 158 N HN 0.586 nan 8.380 nan 0.000 0.445 159 K N -0.737 119.630 120.400 -0.055 0.000 2.387 159 K HA 0.220 4.540 4.320 -0.000 0.000 0.198 159 K C 0.846 177.435 176.600 -0.019 0.000 1.022 159 K CA 0.306 56.574 56.287 -0.032 0.000 1.128 159 K CB 0.758 33.244 32.500 -0.024 0.000 0.853 159 K HN 0.178 nan 8.250 nan 0.000 0.523 160 G N 1.034 109.818 108.800 -0.027 0.000 2.316 160 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.203 160 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.203 160 G C 0.259 175.155 174.900 -0.006 0.000 0.999 160 G CA -0.278 44.815 45.100 -0.011 0.000 0.649 160 G HN 0.385 nan 8.290 nan 0.000 0.489 161 A N 0.517 123.326 122.820 -0.019 0.000 2.584 161 A HA 0.513 4.833 4.320 -0.000 0.000 0.239 161 A C 1.166 178.729 177.584 -0.035 0.000 1.043 161 A CA 1.622 53.651 52.037 -0.014 0.000 0.756 161 A CB 0.131 19.055 19.000 -0.126 0.000 0.963 161 A HN 0.554 nan 8.150 nan 0.000 0.511 162 K N 0.439 120.840 120.400 0.001 0.000 2.436 162 K HA 0.059 4.379 4.320 -0.000 0.000 0.198 162 K C 0.329 176.930 176.600 0.002 0.000 1.174 162 K CA 0.056 56.341 56.287 -0.002 0.000 0.951 162 K CB 0.234 32.743 32.500 0.015 0.000 1.040 162 K HN 0.899 nan 8.250 nan 0.000 0.536 163 Q N 1.016 120.826 119.800 0.017 0.000 2.266 163 Q HA 0.357 4.697 4.340 -0.000 0.000 0.261 163 Q C -0.630 175.371 176.000 0.002 0.000 0.985 163 Q CA -0.450 55.368 55.803 0.025 0.000 0.873 163 Q CB 1.593 30.373 28.738 0.070 0.000 1.306 163 Q HN -0.218 nan 8.270 nan 0.000 0.447 164 S N 0.267 115.974 115.700 0.012 0.000 2.564 164 S HA 0.726 5.196 4.470 -0.000 0.000 0.278 164 S C 0.219 174.837 174.600 0.029 0.000 1.333 164 S CA 0.467 58.647 58.200 -0.034 0.000 1.048 164 S CB 0.626 63.828 63.200 0.004 0.000 0.900 164 S HN 0.926 nan 8.310 nan 0.000 0.505 165 G N 1.146 109.931 108.800 -0.025 0.000 2.360 165 G HA2 0.306 4.266 3.960 -0.000 0.000 0.276 165 G HA3 0.306 4.266 3.960 -0.000 0.000 0.276 165 G C -1.983 172.981 174.900 0.107 0.000 1.256 165 G CA -1.012 44.155 45.100 0.111 0.000 0.890 165 G HN 0.592 nan 8.290 nan 0.000 0.486 166 L N 0.797 122.048 121.223 0.046 0.000 2.282 166 L HA 0.686 5.026 4.340 -0.000 0.000 0.288 166 L C -1.002 175.716 176.870 -0.255 0.000 1.033 166 L CA -0.644 54.184 54.840 -0.020 0.000 0.807 166 L CB 1.057 43.072 42.059 -0.074 0.000 1.209 166 L HN 0.502 nan 8.230 nan 0.000 0.423 167 Y N 1.605 121.815 120.300 -0.149 0.000 2.576 167 Y HA 0.504 5.054 4.550 -0.000 0.000 0.346 167 Y C -0.426 175.331 175.900 -0.238 0.000 1.018 167 Y CA -0.870 57.140 58.100 -0.150 0.000 1.050 167 Y CB 1.761 40.161 38.460 -0.099 0.000 1.280 167 Y HN 0.242 nan 8.280 nan 0.000 0.474 168 F N 2.917 122.929 119.950 0.103 0.000 2.399 168 F HA 0.669 5.196 4.527 -0.000 0.000 0.334 168 F C 0.145 175.887 175.800 -0.095 0.000 1.097 168 F CA -0.751 57.234 58.000 -0.025 0.000 1.076 168 F CB 1.169 40.151 39.000 -0.030 0.000 1.162 168 F HN 0.281 nan 8.300 nan 0.000 0.495 169 I N 0.063 120.581 120.570 -0.087 0.000 2.969 169 I HA 0.599 4.769 4.170 -0.000 0.000 0.307 169 I C -1.514 174.352 176.117 -0.419 0.000 1.149 169 I CA -1.017 60.144 61.300 -0.232 0.000 1.008 169 I CB 2.503 40.336 38.000 -0.279 0.000 1.232 169 I HN 0.523 nan 8.210 nan 0.000 0.435 170 K N 4.745 124.994 120.400 -0.252 0.000 2.723 170 K HA 0.535 4.855 4.320 -0.000 0.000 0.229 170 K C -2.828 173.719 176.600 -0.090 0.000 1.022 170 K CA -1.428 54.743 56.287 -0.192 0.000 1.045 170 K CB 1.664 34.103 32.500 -0.102 0.000 1.227 170 K HN 0.394 nan 8.250 nan 0.000 0.516 171 P HA -0.013 nan 4.420 nan 0.000 0.268 171 P C 0.967 178.276 177.300 0.015 0.000 1.208 171 P CA -0.181 62.925 63.100 0.009 0.000 0.777 171 P CB 0.720 32.455 31.700 0.058 0.000 0.875 172 L N 1.915 123.145 121.223 0.012 0.000 1.976 172 L HA -0.290 4.050 4.340 -0.000 0.000 0.223 172 L C 2.032 178.911 176.870 0.016 0.000 1.081 172 L CA 2.185 57.032 54.840 0.011 0.000 0.784 172 L CB -0.936 41.129 42.059 0.011 0.000 0.896 172 L HN 0.516 nan 8.230 nan 0.000 0.438 173 K N 0.148 120.558 120.400 0.016 0.000 2.525 173 K HA 0.233 4.553 4.320 -0.000 0.000 0.192 173 K C 0.594 177.221 176.600 0.046 0.000 1.029 173 K CA 0.397 56.699 56.287 0.024 0.000 1.029 173 K CB -0.130 32.379 32.500 0.014 0.000 0.814 173 K HN 0.190 nan 8.250 nan 0.000 0.503 174 A N 2.565 125.423 122.820 0.063 0.000 2.401 174 A HA 0.127 4.447 4.320 -0.000 0.000 0.259 174 A C 0.165 177.796 177.584 0.078 0.000 1.103 174 A CA -0.706 51.394 52.037 0.105 0.000 0.789 174 A CB 0.072 19.183 19.000 0.184 0.000 1.035 174 A HN 0.565 nan 8.150 nan 0.000 0.491 175 N N 0.476 119.223 118.700 0.080 0.000 2.336 175 N HA 0.227 4.967 4.740 -0.000 0.000 0.189 175 N C -0.054 175.489 175.510 0.054 0.000 1.113 175 N CA 0.205 53.288 53.050 0.055 0.000 0.858 175 N CB 0.337 38.853 38.487 0.047 0.000 0.970 175 N HN 0.615 nan 8.380 nan 0.000 0.471 176 Q N 0.150 120.002 119.800 0.086 0.000 2.472 176 Q HA 0.207 4.546 4.340 -0.000 0.000 0.281 176 Q C -1.751 174.322 176.000 0.122 0.000 0.997 176 Q CA -0.806 55.045 55.803 0.081 0.000 0.828 176 Q CB 1.482 30.276 28.738 0.092 0.000 1.443 176 Q HN 0.383 nan 8.270 nan 0.000 0.390 177 Q N 1.659 121.485 119.800 0.043 0.000 2.260 177 Q HA 0.715 5.055 4.340 -0.000 0.000 0.242 177 Q C -0.874 175.231 176.000 0.175 0.000 0.932 177 Q CA -0.609 55.187 55.803 -0.013 0.000 0.891 177 Q CB 1.105 29.770 28.738 -0.123 0.000 1.222 177 Q HN 0.483 nan 8.270 nan 0.000 0.453 178 F N -1.228 118.839 119.950 0.194 0.000 2.613 178 F HA 0.579 5.106 4.527 -0.000 0.000 0.310 178 F C -1.599 174.351 175.800 0.251 0.000 1.085 178 F CA -1.721 56.411 58.000 0.221 0.000 0.945 178 F CB 0.835 39.886 39.000 0.085 0.000 1.298 178 F HN 0.480 nan 8.300 nan 0.000 0.455 179 L N 3.313 124.739 121.223 0.338 0.000 2.397 179 L HA 0.745 5.085 4.340 -0.000 0.000 0.271 179 L C -0.287 176.640 176.870 0.095 0.000 1.148 179 L CA -0.210 54.623 54.840 -0.013 0.000 0.825 179 L CB 1.316 43.269 42.059 -0.176 0.000 1.117 179 L HN 0.800 nan 8.230 nan 0.000 0.456 180 V N 1.826 121.756 119.914 0.026 0.000 3.206 180 V HA 0.501 4.621 4.120 -0.000 0.000 0.305 180 V C -1.561 174.588 176.094 0.092 0.000 1.257 180 V CA -1.048 61.302 62.300 0.083 0.000 1.057 180 V CB 1.533 33.453 31.823 0.161 0.000 1.075 180 V HN 0.639 nan 8.190 nan 0.000 0.443 181 Y N 1.219 121.522 120.300 0.005 0.000 2.335 181 Y HA 0.753 5.303 4.550 -0.000 0.000 0.339 181 Y C -0.270 175.707 175.900 0.127 0.000 0.987 181 Y CA -0.865 57.271 58.100 0.061 0.000 1.140 181 Y CB 1.073 39.564 38.460 0.052 0.000 1.173 181 Y HN 0.955 nan 8.280 nan 0.000 0.486 182 c N 6.282 124.585 118.600 -0.496 0.000 2.303 182 c HA 0.344 4.914 4.570 -0.000 0.000 0.326 182 c C -0.116 173.622 174.090 -0.586 0.000 1.285 182 c CA -0.816 55.267 56.329 -0.410 0.000 1.675 182 c CB 0.376 42.643 42.510 -0.405 0.000 2.289 182 c HN 0.842 nan 8.230 nan 0.000 0.512 183 E N 3.039 123.078 120.200 -0.269 0.000 2.115 183 E HA 0.559 4.909 4.350 -0.000 0.000 0.282 183 E C -1.098 175.517 176.600 0.024 0.000 0.987 183 E CA -0.119 56.221 56.400 -0.099 0.000 0.797 183 E CB 0.576 30.328 29.700 0.086 0.000 1.086 183 E HN 0.616 nan 8.360 nan 0.000 0.397 184 I N 4.843 125.401 120.570 -0.021 0.000 2.447 184 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 184 I C -0.486 175.648 176.117 0.028 0.000 1.023 184 I CA -1.002 60.296 61.300 -0.004 0.000 1.083 184 I CB 1.483 39.432 38.000 -0.085 0.000 1.245 184 I HN 0.522 nan 8.210 nan 0.000 0.434 185 D N 4.334 124.770 120.400 0.060 0.000 2.440 185 D HA 0.258 4.898 4.640 -0.000 0.000 0.258 185 D C 1.219 177.534 176.300 0.025 0.000 1.092 185 D CA -0.741 53.289 54.000 0.050 0.000 1.016 185 D CB 1.149 41.996 40.800 0.079 0.000 1.141 185 D HN 0.520 nan 8.370 nan 0.000 0.552 186 G N -0.940 107.873 108.800 0.020 0.000 2.470 186 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 186 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 186 G C 1.228 176.130 174.900 0.003 0.000 1.121 186 G CA 1.021 46.126 45.100 0.009 0.000 0.766 186 G HN 0.563 nan 8.290 nan 0.000 0.553 187 S N -0.626 115.079 115.700 0.009 0.000 2.555 187 S HA 0.323 4.793 4.470 -0.000 0.000 0.230 187 S C 1.837 176.426 174.600 -0.018 0.000 0.978 187 S CA 0.983 59.182 58.200 -0.001 0.000 0.934 187 S CB -0.150 63.056 63.200 0.010 0.000 0.766 187 S HN 1.501 nan 8.310 nan 0.000 0.533 188 G N 1.097 109.884 108.800 -0.022 0.000 2.141 188 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.231 188 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.231 188 G C -0.345 174.511 174.900 -0.073 0.000 0.984 188 G CA -0.232 44.840 45.100 -0.047 0.000 0.660 188 G HN 0.512 nan 8.290 nan 0.000 0.525 189 N N 0.931 119.597 118.700 -0.057 0.000 2.434 189 N HA 0.541 5.281 4.740 -0.000 0.000 0.272 189 N C 0.308 175.753 175.510 -0.107 0.000 1.040 189 N CA 0.686 53.664 53.050 -0.120 0.000 0.956 189 N CB 1.605 40.044 38.487 -0.081 0.000 1.108 189 N HN 0.496 nan 8.380 nan 0.000 0.481 190 G N 1.544 110.215 108.800 -0.214 0.000 2.502 190 G HA2 0.446 4.406 3.960 -0.000 0.000 0.311 190 G HA3 0.446 4.406 3.960 -0.000 0.000 0.311 190 G C -1.142 173.649 174.900 -0.180 0.000 1.270 190 G CA -0.544 44.466 45.100 -0.150 0.000 0.948 190 G HN 0.417 nan 8.290 nan 0.000 0.487 191 W N 1.185 122.450 121.300 -0.059 0.000 2.438 191 W HA 0.510 5.170 4.660 -0.000 0.000 0.324 191 W C 0.258 176.783 176.519 0.012 0.000 1.119 191 W CA -0.474 56.873 57.345 0.002 0.000 1.221 191 W CB 1.925 31.393 29.460 0.013 0.000 1.253 191 W HN 0.311 nan 8.180 nan 0.000 0.555 192 T N 2.831 117.581 114.554 0.326 0.000 2.853 192 T HA 0.331 4.681 4.350 -0.000 0.000 0.317 192 T C -0.260 174.649 174.700 0.348 0.000 1.059 192 T CA -0.608 61.653 62.100 0.268 0.000 0.954 192 T CB 0.072 69.079 68.868 0.232 0.000 0.994 192 T HN 0.086 nan 8.240 nan 0.000 0.479 193 V N 5.078 125.200 119.914 0.347 0.000 2.555 193 V HA 0.237 4.357 4.120 -0.000 0.000 0.286 193 V C 0.701 177.043 176.094 0.413 0.000 1.044 193 V CA -0.105 62.392 62.300 0.327 0.000 1.026 193 V CB -0.063 32.025 31.823 0.441 0.000 0.981 193 V HN 0.955 nan 8.190 nan 0.000 0.480 194 F N 1.053 121.101 119.950 0.163 0.000 2.746 194 F HA 0.516 5.043 4.527 -0.000 0.000 0.320 194 F C 0.256 175.952 175.800 -0.173 0.000 1.097 194 F CA -0.225 57.807 58.000 0.052 0.000 1.195 194 F CB 0.382 39.314 39.000 -0.114 0.000 1.056 194 F HN 0.443 nan 8.300 nan 0.000 0.562 195 Q N 2.031 121.535 119.800 -0.493 0.000 2.295 195 Q HA 0.437 4.777 4.340 -0.000 0.000 0.268 195 Q C -2.036 173.626 176.000 -0.564 0.000 1.010 195 Q CA -0.359 55.194 55.803 -0.418 0.000 0.856 195 Q CB 2.772 31.522 28.738 0.019 0.000 1.349 195 Q HN 0.348 nan 8.270 nan 0.000 0.412 196 K N 2.299 122.324 120.400 -0.625 0.000 2.535 196 K HA 0.572 4.892 4.320 -0.000 0.000 0.251 196 K C -1.563 174.908 176.600 -0.214 0.000 0.942 196 K CA -0.454 55.571 56.287 -0.437 0.000 0.798 196 K CB 1.209 33.388 32.500 -0.534 0.000 1.267 196 K HN 0.427 nan 8.250 nan 0.000 0.434 197 R N 3.927 124.328 120.500 -0.166 0.000 2.628 197 R HA 0.511 4.851 4.340 -0.000 0.000 0.288 197 R C -0.596 175.670 176.300 -0.056 0.000 0.980 197 R CA -0.810 55.227 56.100 -0.105 0.000 0.891 197 R CB 1.169 31.390 30.300 -0.131 0.000 1.188 197 R HN 0.644 nan 8.270 nan 0.000 0.450 198 L N -1.519 119.681 121.223 -0.039 0.000 4.228 198 L HA 0.401 4.741 4.340 -0.000 0.000 0.415 198 L C -0.843 175.977 176.870 -0.084 0.000 1.154 198 L CA -0.612 54.203 54.840 -0.041 0.000 1.451 198 L CB 0.240 42.255 42.059 -0.074 0.000 1.562 198 L HN 0.581 nan 8.230 nan 0.000 0.617 199 D N -0.734 119.470 120.400 -0.327 0.000 2.575 199 D HA 0.164 4.804 4.640 -0.000 0.000 0.214 199 D C 0.183 175.939 176.300 -0.907 0.000 1.100 199 D CA 0.221 53.887 54.000 -0.557 0.000 0.790 199 D CB 0.558 41.236 40.800 -0.202 0.000 2.767 199 D HN 0.071 nan 8.370 nan 0.000 0.474 200 G N 0.775 108.775 108.800 -1.333 0.000 3.324 200 G HA2 0.169 4.129 3.960 -0.000 0.000 0.232 200 G HA3 0.169 4.129 3.960 -0.000 0.000 0.232 200 G C 1.082 175.836 174.900 -0.243 0.000 1.213 200 G CA 0.477 45.139 45.100 -0.729 0.000 1.637 200 G HN 0.579 nan 8.290 nan 0.000 0.572 201 S N -1.309 114.289 115.700 -0.170 0.000 2.461 201 S HA 0.137 4.607 4.470 -0.000 0.000 0.228 201 S C 0.724 175.347 174.600 0.039 0.000 1.005 201 S CA 0.066 58.237 58.200 -0.049 0.000 0.942 201 S CB 0.368 63.544 63.200 -0.040 0.000 0.776 201 S HN 0.042 nan 8.310 nan 0.000 0.514 202 V N 2.279 122.263 119.914 0.118 0.000 2.581 202 V HA 0.439 4.559 4.120 -0.000 0.000 0.303 202 V C -0.744 175.497 176.094 0.246 0.000 1.041 202 V CA -0.983 61.434 62.300 0.193 0.000 0.907 202 V CB 1.763 33.754 31.823 0.279 0.000 0.994 202 V HN 0.259 nan 8.190 nan 0.000 0.442 203 D N 2.189 122.658 120.400 0.115 0.000 2.295 203 D HA 0.262 4.902 4.640 -0.000 0.000 0.248 203 D C -0.030 176.279 176.300 0.014 0.000 1.154 203 D CA -0.056 53.997 54.000 0.089 0.000 0.857 203 D CB 1.060 41.849 40.800 -0.018 0.000 1.117 203 D HN 0.353 nan 8.370 nan 0.000 0.468 204 F N 2.000 121.975 119.950 0.041 0.000 2.693 204 F HA 0.164 4.691 4.527 -0.000 0.000 0.303 204 F C 1.548 177.399 175.800 0.085 0.000 1.097 204 F CA -0.173 57.889 58.000 0.103 0.000 1.330 204 F CB 0.201 39.337 39.000 0.225 0.000 1.067 204 F HN 0.186 nan 8.300 nan 0.000 0.565 205 K N 2.243 122.718 120.400 0.126 0.000 2.187 205 K HA 0.112 4.432 4.320 -0.000 0.000 0.242 205 K C -0.269 176.388 176.600 0.095 0.000 1.179 205 K CA 0.039 56.418 56.287 0.154 0.000 1.097 205 K CB -0.176 32.370 32.500 0.077 0.000 1.634 205 K HN -0.080 nan 8.250 nan 0.000 0.335 206 K N 1.565 122.057 120.400 0.152 0.000 2.258 206 K HA 0.231 4.551 4.320 -0.000 0.000 0.236 206 K C -0.013 176.804 176.600 0.361 0.000 1.008 206 K CA -0.911 55.386 56.287 0.016 0.000 0.869 206 K CB 1.159 33.234 32.500 -0.708 0.000 1.171 206 K HN 0.541 nan 8.250 nan 0.000 0.447 207 N N -1.022 117.827 118.700 0.247 0.000 2.448 207 N HA 0.054 4.794 4.740 -0.000 0.000 0.274 207 N C 0.993 176.623 175.510 0.200 0.000 1.239 207 N CA -0.631 52.495 53.050 0.126 0.000 0.982 207 N CB 0.324 38.843 38.487 0.053 0.000 1.199 207 N HN 0.691 nan 8.380 nan 0.000 0.576 208 W N 0.517 121.784 121.300 -0.056 0.000 2.317 208 W HA -0.199 4.461 4.660 -0.000 0.000 0.318 208 W C 1.305 177.886 176.519 0.102 0.000 1.227 208 W CA 1.402 58.777 57.345 0.050 0.000 1.269 208 W CB -0.257 29.182 29.460 -0.035 0.000 1.155 208 W HN 0.518 nan 8.180 nan 0.000 0.484 209 I N 0.766 121.419 120.570 0.138 0.000 2.286 209 I HA -0.369 3.801 4.170 -0.000 0.000 0.248 209 I C 2.589 178.699 176.117 -0.012 0.000 1.115 209 I CA 1.572 62.898 61.300 0.044 0.000 1.392 209 I CB -0.668 37.388 38.000 0.093 0.000 1.065 209 I HN 0.096 nan 8.210 nan 0.000 0.418 210 Q N -0.329 119.478 119.800 0.013 0.000 2.079 210 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 210 Q C 2.047 178.093 176.000 0.077 0.000 0.974 210 Q CA 1.621 57.424 55.803 -0.000 0.000 0.840 210 Q CB -0.191 28.464 28.738 -0.139 0.000 0.898 210 Q HN 0.522 nan 8.270 nan 0.000 0.430 211 Y N 0.778 121.090 120.300 0.020 0.000 2.509 211 Y HA -0.138 4.412 4.550 -0.000 0.000 0.293 211 Y C 2.301 178.110 175.900 -0.152 0.000 1.133 211 Y CA 0.966 59.075 58.100 0.014 0.000 1.283 211 Y CB 0.218 38.559 38.460 -0.198 0.000 1.001 211 Y HN 0.011 nan 8.280 nan 0.000 0.555 212 K N 0.143 120.420 120.400 -0.204 0.000 2.067 212 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 212 K C 1.516 177.987 176.600 -0.214 0.000 1.048 212 K CA 1.305 57.376 56.287 -0.359 0.000 0.954 212 K CB 0.164 32.471 32.500 -0.320 0.000 0.737 212 K HN 0.112 nan 8.250 nan 0.000 0.444 213 E N 0.169 120.307 120.200 -0.104 0.000 2.318 213 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 213 E C 0.714 177.264 176.600 -0.083 0.000 0.998 213 E CA 0.777 57.123 56.400 -0.089 0.000 0.859 213 E CB 0.526 30.203 29.700 -0.039 0.000 0.812 213 E HN 0.514 nan 8.360 nan 0.000 0.492 214 G N 1.267 110.071 108.800 0.006 0.000 2.619 214 G HA2 0.024 3.984 3.960 -0.000 0.000 0.686 214 G HA3 0.024 3.984 3.960 -0.000 0.000 0.686 214 G C -0.660 174.297 174.900 0.095 0.000 1.256 214 G CA -0.489 44.614 45.100 0.005 0.000 0.826 214 G HN 0.183 nan 8.290 nan 0.000 0.619 215 F N -1.555 118.364 119.950 -0.052 0.000 2.773 215 F HA 0.904 5.431 4.527 -0.000 0.000 0.314 215 F C 0.665 176.403 175.800 -0.104 0.000 1.160 215 F CA 0.079 57.992 58.000 -0.145 0.000 0.920 215 F CB 1.042 39.897 39.000 -0.241 0.000 1.323 215 F HN 2.565 nan 8.300 nan 0.000 0.457 216 G N 0.931 109.756 108.800 0.041 0.000 2.548 216 G HA2 0.258 4.218 3.960 -0.000 0.000 0.208 216 G HA3 0.258 4.218 3.960 -0.000 0.000 0.208 216 G C -2.031 172.743 174.900 -0.210 0.000 1.308 216 G CA -0.420 44.702 45.100 0.036 0.000 0.924 216 G HN 1.340 nan 8.290 nan 0.000 0.540 217 H N -1.393 117.729 119.070 0.086 0.000 2.821 217 H HA 0.740 5.296 4.556 -0.000 0.000 0.373 217 H C -0.081 175.194 175.328 -0.089 0.000 1.165 217 H CA -0.702 55.343 56.048 -0.005 0.000 1.154 217 H CB 1.616 31.383 29.762 0.009 0.000 1.765 217 H HN 0.534 nan 8.280 nan 0.000 0.549 218 L N 1.931 123.111 121.223 -0.071 0.000 2.307 218 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 218 L C -0.203 176.631 176.870 -0.060 0.000 1.023 218 L CA -0.664 54.049 54.840 -0.211 0.000 0.810 218 L CB 1.349 43.243 42.059 -0.275 0.000 1.231 218 L HN 0.683 nan 8.230 nan 0.000 0.423 219 S N 1.456 117.120 115.700 -0.061 0.000 2.566 219 S HA 0.593 5.063 4.470 -0.000 0.000 0.298 219 S C -2.374 172.254 174.600 0.046 0.000 1.083 219 S CA -1.454 56.735 58.200 -0.017 0.000 0.978 219 S CB 2.164 65.346 63.200 -0.030 0.000 1.073 219 S HN 0.323 nan 8.310 nan 0.000 0.491 220 P HA 0.066 nan 4.420 nan 0.000 0.229 220 P C 1.213 178.645 177.300 0.221 0.000 1.160 220 P CA 0.808 64.014 63.100 0.177 0.000 0.777 220 P CB -0.146 31.610 31.700 0.094 0.000 0.814 221 T N -5.565 109.051 114.554 0.103 0.000 3.086 221 T HA 0.312 4.662 4.350 -0.000 0.000 0.250 221 T C 1.421 176.120 174.700 -0.001 0.000 1.074 221 T CA 0.327 62.473 62.100 0.078 0.000 0.988 221 T CB -0.936 67.950 68.868 0.031 0.000 0.988 221 T HN 0.170 nan 8.240 nan 0.000 0.530 222 G N 2.169 110.852 108.800 -0.195 0.000 2.295 222 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.287 222 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.287 222 G C 0.503 175.283 174.900 -0.200 0.000 1.055 222 G CA 0.581 45.387 45.100 -0.489 0.000 0.922 222 G HN 1.082 nan 8.290 nan 0.000 0.503 223 T N -3.240 111.247 114.554 -0.112 0.000 3.215 223 T HA 0.549 4.899 4.350 -0.000 0.000 0.271 223 T C 0.491 175.172 174.700 -0.032 0.000 1.012 223 T CA 0.698 62.761 62.100 -0.060 0.000 0.899 223 T CB 1.275 70.120 68.868 -0.038 0.000 1.089 223 T HN 0.856 nan 8.240 nan 0.000 0.552 224 T N 0.966 115.519 114.554 -0.002 0.000 2.907 224 T HA 0.430 4.780 4.350 -0.000 0.000 0.292 224 T C -1.145 173.653 174.700 0.163 0.000 1.043 224 T CA -0.625 61.519 62.100 0.073 0.000 1.003 224 T CB 1.806 70.733 68.868 0.099 0.000 1.084 224 T HN 0.297 nan 8.240 nan 0.000 0.483 225 E N 2.356 122.658 120.200 0.170 0.000 2.301 225 E HA 0.590 4.940 4.350 -0.000 0.000 0.275 225 E C -0.763 176.041 176.600 0.341 0.000 1.030 225 E CA -0.402 56.115 56.400 0.195 0.000 0.852 225 E CB 1.034 30.872 29.700 0.229 0.000 1.060 225 E HN 0.553 nan 8.360 nan 0.000 0.401 226 F N -0.552 119.503 119.950 0.174 0.000 2.842 226 F HA 0.444 4.971 4.527 -0.000 0.000 0.319 226 F C -2.267 173.559 175.800 0.044 0.000 1.159 226 F CA -1.270 56.727 58.000 -0.005 0.000 0.902 226 F CB 1.135 40.102 39.000 -0.055 0.000 1.311 226 F HN 0.539 nan 8.300 nan 0.000 0.453 227 W N 5.130 126.276 121.300 -0.257 0.000 2.631 227 W HA 0.597 5.257 4.660 -0.000 0.000 0.321 227 W C -1.947 174.543 176.519 -0.048 0.000 1.004 227 W CA -1.058 56.131 57.345 -0.260 0.000 1.291 227 W CB 1.702 30.670 29.460 -0.820 0.000 1.300 227 W HN 0.878 nan 8.180 nan 0.000 0.422 228 L N 5.294 126.421 121.223 -0.159 0.000 2.461 228 L HA 0.478 4.818 4.340 -0.000 0.000 0.272 228 L C 1.083 177.544 176.870 -0.682 0.000 1.197 228 L CA 0.976 55.669 54.840 -0.245 0.000 0.836 228 L CB 0.661 42.682 42.059 -0.062 0.000 1.105 228 L HN 0.500 nan 8.230 nan 0.000 0.477 229 G N 2.850 111.378 108.800 -0.454 0.000 2.636 229 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.246 229 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.246 229 G C 0.566 175.150 174.900 -0.527 0.000 1.216 229 G CA 0.073 44.931 45.100 -0.403 0.000 0.854 229 G HN 0.944 nan 8.290 nan 0.000 0.572 230 N N -0.597 117.796 118.700 -0.513 0.000 2.166 230 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 230 N C 1.965 177.024 175.510 -0.751 0.000 1.019 230 N CA 1.080 53.645 53.050 -0.810 0.000 0.856 230 N CB 0.062 37.657 38.487 -1.486 0.000 0.993 230 N HN 0.601 nan 8.380 nan 0.000 0.426 231 E N 1.638 121.481 120.200 -0.595 0.000 2.077 231 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 231 E C 1.451 177.938 176.600 -0.188 0.000 0.989 231 E CA 1.477 57.749 56.400 -0.213 0.000 0.800 231 E CB 0.141 29.768 29.700 -0.122 0.000 0.746 231 E HN 0.243 nan 8.360 nan 0.000 0.452 232 K N -0.262 119.906 120.400 -0.387 0.000 2.062 232 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 232 K C 2.228 178.668 176.600 -0.265 0.000 1.051 232 K CA 1.359 57.354 56.287 -0.486 0.000 0.941 232 K CB -0.174 31.806 32.500 -0.867 0.000 0.719 232 K HN 0.179 nan 8.250 nan 0.000 0.440 233 I N 0.593 120.965 120.570 -0.330 0.000 2.361 233 I HA -0.278 3.891 4.170 -0.000 0.000 0.251 233 I C 2.527 178.521 176.117 -0.206 0.000 1.133 233 I CA 1.284 62.388 61.300 -0.328 0.000 1.413 233 I CB -0.358 37.302 38.000 -0.567 0.000 1.073 233 I HN 0.254 nan 8.210 nan 0.000 0.424 234 H N 1.502 120.442 119.070 -0.216 0.000 2.307 234 H HA -0.080 4.476 4.556 -0.000 0.000 0.303 234 H C 2.118 177.394 175.328 -0.088 0.000 1.073 234 H CA 1.672 57.652 56.048 -0.113 0.000 1.338 234 H CB -0.271 29.506 29.762 0.026 0.000 1.389 234 H HN 0.152 nan 8.280 nan 0.000 0.503 235 L N -0.103 120.971 121.223 -0.248 0.000 2.079 235 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 235 L C 2.533 179.305 176.870 -0.164 0.000 1.081 235 L CA 1.395 56.104 54.840 -0.219 0.000 0.752 235 L CB -0.415 41.651 42.059 0.011 0.000 0.896 235 L HN 0.365 nan 8.230 nan 0.000 0.433 236 I N -0.405 120.089 120.570 -0.126 0.000 2.202 236 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 236 I C 2.624 178.484 176.117 -0.428 0.000 1.091 236 I CA 1.609 62.809 61.300 -0.168 0.000 1.368 236 I CB -0.324 37.608 38.000 -0.112 0.000 1.058 236 I HN 0.316 nan 8.210 nan 0.000 0.410 237 S N -0.734 114.686 115.700 -0.467 0.000 2.561 237 S HA -0.050 4.420 4.470 -0.000 0.000 0.225 237 S C 1.452 175.895 174.600 -0.262 0.000 0.977 237 S CA 0.899 58.779 58.200 -0.535 0.000 0.926 237 S CB -0.580 62.390 63.200 -0.384 0.000 0.769 237 S HN 0.574 nan 8.310 nan 0.000 0.533 238 T N -1.243 113.161 114.554 -0.249 0.000 3.170 238 T HA 0.217 4.567 4.350 -0.000 0.000 0.288 238 T C 1.467 176.101 174.700 -0.109 0.000 0.992 238 T CA -0.000 62.003 62.100 -0.161 0.000 0.909 238 T CB -0.095 68.636 68.868 -0.227 0.000 1.133 238 T HN 0.549 nan 8.240 nan 0.000 0.530 239 Q N 2.026 121.776 119.800 -0.084 0.000 2.181 239 Q HA -0.012 4.328 4.340 -0.000 0.000 0.205 239 Q C 1.244 177.253 176.000 0.016 0.000 0.980 239 Q CA 1.394 57.180 55.803 -0.028 0.000 0.862 239 Q CB -0.398 28.344 28.738 0.006 0.000 0.905 239 Q HN 0.653 nan 8.270 nan 0.000 0.429 240 S N -1.815 113.916 115.700 0.052 0.000 2.880 240 S HA 0.715 5.185 4.470 -0.000 0.000 0.308 240 S C 0.484 175.120 174.600 0.059 0.000 1.195 240 S CA -0.494 57.736 58.200 0.050 0.000 0.866 240 S CB 0.795 64.028 63.200 0.055 0.000 1.254 240 S HN 0.125 nan 8.310 nan 0.000 0.571 241 A N 0.140 122.990 122.820 0.049 0.000 1.975 241 A HA 0.393 4.713 4.320 -0.000 0.000 0.215 241 A C 0.936 178.559 177.584 0.065 0.000 1.170 241 A CA 0.139 52.206 52.037 0.050 0.000 0.656 241 A CB -1.092 17.930 19.000 0.037 0.000 0.821 241 A HN 0.730 nan 8.150 nan 0.000 0.449 242 I N 2.945 123.548 120.570 0.055 0.000 2.978 242 I HA -0.014 4.156 4.170 -0.000 0.000 0.293 242 I C -1.914 174.245 176.117 0.071 0.000 1.218 242 I CA -0.843 60.475 61.300 0.030 0.000 1.393 242 I CB 0.066 38.048 38.000 -0.031 0.000 1.394 242 I HN 0.230 nan 8.210 nan 0.000 0.541 243 P HA 0.091 nan 4.420 nan 0.000 0.275 243 P C -1.257 176.114 177.300 0.118 0.000 1.227 243 P CA 0.120 63.302 63.100 0.137 0.000 0.781 243 P CB 0.601 32.383 31.700 0.138 0.000 0.906 244 Y N 0.952 121.300 120.300 0.081 0.000 2.457 244 Y HA 0.549 5.099 4.550 -0.000 0.000 0.333 244 Y C 0.797 176.758 175.900 0.101 0.000 1.119 244 Y CA -0.427 57.745 58.100 0.120 0.000 1.143 244 Y CB 1.808 40.368 38.460 0.167 0.000 1.230 244 Y HN 0.462 nan 8.280 nan 0.000 0.469 245 A N 2.470 125.455 122.820 0.276 0.000 2.337 245 A HA 0.757 5.077 4.320 -0.000 0.000 0.331 245 A C -1.848 175.892 177.584 0.260 0.000 1.137 245 A CA -0.660 51.479 52.037 0.170 0.000 0.807 245 A CB 1.144 20.290 19.000 0.243 0.000 1.250 245 A HN 0.655 nan 8.150 nan 0.000 0.468 246 L N 1.026 122.348 121.223 0.165 0.000 2.341 246 L HA 0.778 5.118 4.340 -0.000 0.000 0.278 246 L C -0.203 176.750 176.870 0.139 0.000 1.005 246 L CA -0.353 54.498 54.840 0.019 0.000 0.818 246 L CB 1.599 43.359 42.059 -0.499 0.000 1.259 246 L HN 0.773 nan 8.230 nan 0.000 0.418 247 R N 4.234 124.806 120.500 0.120 0.000 2.480 247 R HA 0.763 5.103 4.340 -0.000 0.000 0.306 247 R C -1.916 174.292 176.300 -0.153 0.000 0.958 247 R CA -0.645 55.451 56.100 -0.006 0.000 0.861 247 R CB 1.759 31.990 30.300 -0.116 0.000 1.171 247 R HN 0.572 nan 8.270 nan 0.000 0.445 248 V N 4.341 124.143 119.914 -0.186 0.000 2.370 248 V HA 0.324 4.444 4.120 -0.000 0.000 0.283 248 V C -0.284 175.553 176.094 -0.427 0.000 1.023 248 V CA -0.556 61.549 62.300 -0.324 0.000 0.857 248 V CB 1.463 33.011 31.823 -0.459 0.000 0.985 248 V HN 0.822 nan 8.190 nan 0.000 0.443 249 E N 5.152 125.109 120.200 -0.405 0.000 2.183 249 E HA 0.711 5.061 4.350 -0.000 0.000 0.271 249 E C -1.313 175.047 176.600 -0.400 0.000 0.919 249 E CA -0.626 55.531 56.400 -0.405 0.000 0.781 249 E CB 2.447 31.942 29.700 -0.343 0.000 1.140 249 E HN 0.498 nan 8.360 nan 0.000 0.402 250 L N 1.806 122.760 121.223 -0.448 0.000 2.388 250 L HA 0.535 4.875 4.340 -0.000 0.000 0.264 250 L C -0.452 176.282 176.870 -0.226 0.000 0.998 250 L CA -0.731 53.898 54.840 -0.352 0.000 0.817 250 L CB 2.240 44.023 42.059 -0.459 0.000 1.338 250 L HN 0.512 nan 8.230 nan 0.000 0.414 251 E N 1.471 121.637 120.200 -0.057 0.000 2.256 251 E HA 0.277 4.627 4.350 -0.000 0.000 0.268 251 E C -1.652 174.996 176.600 0.079 0.000 0.877 251 E CA -0.669 55.743 56.400 0.020 0.000 0.757 251 E CB 2.094 31.736 29.700 -0.096 0.000 1.183 251 E HN 0.682 nan 8.360 nan 0.000 0.418 252 D N 1.862 122.393 120.400 0.217 0.000 2.506 252 D HA 0.078 4.718 4.640 -0.000 0.000 0.272 252 D C 0.134 176.421 176.300 -0.022 0.000 1.214 252 D CA -0.458 53.648 54.000 0.177 0.000 1.067 252 D CB 0.210 41.127 40.800 0.196 0.000 1.117 252 D HN 0.525 nan 8.370 nan 0.000 0.578 253 W N -1.132 120.302 121.300 0.223 0.000 3.466 253 W HA 0.245 4.905 4.660 -0.000 0.000 0.323 253 W C 0.098 176.682 176.519 0.109 0.000 1.264 253 W CA -0.273 57.147 57.345 0.126 0.000 1.750 253 W CB -0.583 28.923 29.460 0.076 0.000 1.040 253 W HN 0.261 nan 8.180 nan 0.000 0.742 254 N N -0.730 118.099 118.700 0.215 0.000 2.536 254 N HA 0.236 4.976 4.740 -0.000 0.000 0.286 254 N C 1.100 176.667 175.510 0.095 0.000 1.577 254 N CA 0.509 53.647 53.050 0.146 0.000 0.883 254 N CB 1.070 39.630 38.487 0.121 0.000 1.390 254 N HN 0.019 nan 8.380 nan 0.000 0.491 255 G N 0.635 109.477 108.800 0.070 0.000 2.257 255 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.267 255 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.267 255 G C 0.336 175.272 174.900 0.060 0.000 0.984 255 G CA 0.170 45.297 45.100 0.045 0.000 0.626 255 G HN 0.353 nan 8.290 nan 0.000 0.540 256 R N 1.474 122.040 120.500 0.109 0.000 2.438 256 R HA 0.494 4.834 4.340 -0.000 0.000 0.287 256 R C 0.747 177.173 176.300 0.210 0.000 1.077 256 R CA 0.778 56.977 56.100 0.164 0.000 1.034 256 R CB 0.610 31.042 30.300 0.219 0.000 0.993 256 R HN 0.424 nan 8.270 nan 0.000 0.459 257 T N -1.075 113.534 114.554 0.091 0.000 2.912 257 T HA 0.659 5.009 4.350 -0.000 0.000 0.288 257 T C -0.217 174.347 174.700 -0.227 0.000 1.030 257 T CA -0.822 61.238 62.100 -0.066 0.000 1.020 257 T CB 1.883 70.684 68.868 -0.111 0.000 1.056 257 T HN 0.583 nan 8.240 nan 0.000 0.480 258 S N 0.346 115.722 115.700 -0.541 0.000 2.638 258 S HA 0.884 5.354 4.470 -0.000 0.000 0.274 258 S C -0.529 173.710 174.600 -0.602 0.000 1.157 258 S CA -0.534 57.256 58.200 -0.683 0.000 0.826 258 S CB 1.553 63.907 63.200 -1.410 0.000 1.139 258 S HN 1.491 nan 8.310 nan 0.000 0.474 259 T N -2.235 112.037 114.554 -0.471 0.000 2.865 259 T HA 0.899 5.249 4.350 -0.000 0.000 0.294 259 T C -0.854 173.674 174.700 -0.286 0.000 1.119 259 T CA -0.623 61.245 62.100 -0.386 0.000 1.007 259 T CB 1.351 70.057 68.868 -0.270 0.000 1.225 259 T HN 1.983 nan 8.240 nan 0.000 0.515 260 A N 1.331 124.019 122.820 -0.219 0.000 2.437 260 A HA 0.688 5.008 4.320 -0.000 0.000 0.293 260 A C -1.786 175.792 177.584 -0.009 0.000 1.038 260 A CA -0.772 51.267 52.037 0.003 0.000 0.708 260 A CB 1.414 20.492 19.000 0.130 0.000 1.251 260 A HN 0.768 nan 8.150 nan 0.000 0.409 261 D N 0.713 121.010 120.400 -0.170 0.000 2.362 261 D HA 0.644 5.284 4.640 -0.000 0.000 0.247 261 D C -1.464 174.577 176.300 -0.432 0.000 1.050 261 D CA 0.420 54.323 54.000 -0.161 0.000 0.839 261 D CB 1.377 42.106 40.800 -0.119 0.000 1.283 261 D HN 0.384 nan 8.370 nan 0.000 0.477 262 Y N 0.157 120.428 120.300 -0.049 0.000 2.425 262 Y HA 0.602 5.152 4.550 -0.000 0.000 0.344 262 Y C 0.273 176.033 175.900 -0.234 0.000 0.969 262 Y CA -1.100 56.919 58.100 -0.135 0.000 1.052 262 Y CB 1.900 40.263 38.460 -0.162 0.000 1.215 262 Y HN 0.375 nan 8.280 nan 0.000 0.451 263 A N 2.361 124.928 122.820 -0.422 0.000 2.295 263 A HA 0.689 5.009 4.320 -0.000 0.000 0.318 263 A C 0.094 177.393 177.584 -0.475 0.000 1.134 263 A CA -0.720 50.788 52.037 -0.883 0.000 0.827 263 A CB 0.443 18.466 19.000 -1.628 0.000 1.136 263 A HN 0.934 nan 8.150 nan 0.000 0.493 264 M N -0.118 119.224 119.600 -0.431 0.000 2.360 264 M HA -0.160 4.320 4.480 -0.000 0.000 0.202 264 M C -0.460 175.880 176.300 0.066 0.000 0.390 264 M CA 0.305 55.539 55.300 -0.110 0.000 0.470 264 M CB -1.839 30.709 32.600 -0.086 0.000 1.637 264 M HN 0.683 nan 8.290 nan 0.000 0.885 265 F N 1.303 121.255 119.950 0.004 0.000 2.504 265 F HA 0.501 5.028 4.527 -0.000 0.000 0.369 265 F C 0.357 176.176 175.800 0.031 0.000 1.082 265 F CA 0.322 58.361 58.000 0.065 0.000 1.216 265 F CB 0.353 39.423 39.000 0.117 0.000 1.108 265 F HN 0.132 nan 8.300 nan 0.000 0.554 266 K N 3.742 123.662 120.400 -0.800 0.000 2.546 266 K HA 0.644 4.964 4.320 -0.000 0.000 0.264 266 K C -1.693 174.472 176.600 -0.725 0.000 0.937 266 K CA -0.718 55.172 56.287 -0.661 0.000 0.833 266 K CB 2.409 34.752 32.500 -0.262 0.000 1.378 266 K HN 0.341 nan 8.250 nan 0.000 0.432 267 V N 1.926 121.568 119.914 -0.454 0.000 2.444 267 V HA 0.603 4.723 4.120 -0.000 0.000 0.294 267 V C 0.508 176.658 176.094 0.094 0.000 1.022 267 V CA -0.803 61.383 62.300 -0.190 0.000 0.850 267 V CB 1.665 33.426 31.823 -0.103 0.000 0.992 267 V HN 0.876 nan 8.190 nan 0.000 0.426 268 G N 5.752 114.592 108.800 0.067 0.000 2.611 268 G HA2 0.479 4.439 3.960 -0.000 0.000 0.273 268 G HA3 0.479 4.439 3.960 -0.000 0.000 0.273 268 G C -2.668 172.102 174.900 -0.216 0.000 1.305 268 G CA -0.945 44.174 45.100 0.032 0.000 1.010 268 G HN 0.555 nan 8.290 nan 0.000 0.509 269 P HA 0.181 nan 4.420 nan 0.000 0.274 269 P C 0.485 177.338 177.300 -0.744 0.000 1.256 269 P CA -0.405 62.226 63.100 -0.782 0.000 0.795 269 P CB 0.971 32.406 31.700 -0.441 0.000 1.038 270 E N 0.605 120.237 120.200 -0.947 0.000 2.268 270 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 270 E C 1.660 178.015 176.600 -0.407 0.000 0.995 270 E CA 0.992 56.759 56.400 -1.055 0.000 0.836 270 E CB -0.528 28.829 29.700 -0.572 0.000 0.763 270 E HN 0.421 nan 8.360 nan 0.000 0.491 271 A N 0.791 123.438 122.820 -0.288 0.000 2.019 271 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 271 A C 1.509 179.009 177.584 -0.141 0.000 1.164 271 A CA 1.629 53.568 52.037 -0.163 0.000 0.644 271 A CB -0.071 18.857 19.000 -0.119 0.000 0.805 271 A HN 0.277 nan 8.150 nan 0.000 0.449 272 D N -0.716 119.585 120.400 -0.165 0.000 2.892 272 D HA 0.196 4.836 4.640 -0.000 0.000 0.291 272 D C -0.242 176.033 176.300 -0.042 0.000 1.341 272 D CA -0.276 53.671 54.000 -0.088 0.000 0.844 272 D CB -0.268 40.493 40.800 -0.065 0.000 1.093 272 D HN 0.021 nan 8.370 nan 0.000 0.480 273 K N 0.897 121.269 120.400 -0.046 0.000 3.003 273 K HA -0.283 4.037 4.320 -0.000 0.000 0.257 273 K C -0.360 176.450 176.600 0.349 0.000 0.958 273 K CA 0.509 56.905 56.287 0.181 0.000 0.707 273 K CB -2.766 29.847 32.500 0.189 0.000 1.279 273 K HN 0.699 nan 8.250 nan 0.000 0.479 274 Y N -1.502 118.915 120.300 0.194 0.000 3.108 274 Y HA -0.340 4.210 4.550 -0.000 0.000 0.208 274 Y C 1.112 177.186 175.900 0.290 0.000 1.245 274 Y CA 0.768 58.953 58.100 0.141 0.000 1.171 274 Y CB -1.291 37.204 38.460 0.059 0.000 1.331 274 Y HN 0.330 nan 8.280 nan 0.000 0.534 275 R N 1.052 121.716 120.500 0.273 0.000 2.697 275 R HA 0.230 4.570 4.340 -0.000 0.000 0.265 275 R C -0.013 176.301 176.300 0.024 0.000 1.009 275 R CA -0.318 55.897 56.100 0.191 0.000 1.099 275 R CB 0.373 30.707 30.300 0.056 0.000 0.965 275 R HN 0.389 nan 8.270 nan 0.000 0.428 276 L N 3.386 124.464 121.223 -0.242 0.000 2.307 276 L HA 0.435 4.775 4.340 -0.000 0.000 0.282 276 L C -0.768 175.836 176.870 -0.444 0.000 1.051 276 L CA 0.241 54.684 54.840 -0.662 0.000 0.804 276 L CB 1.765 42.936 42.059 -1.481 0.000 1.197 276 L HN 0.893 nan 8.230 nan 0.000 0.431 277 T N 1.510 115.818 114.554 -0.409 0.000 2.932 277 T HA 0.689 5.039 4.350 -0.000 0.000 0.318 277 T C -1.122 173.497 174.700 -0.135 0.000 1.265 277 T CA -0.569 61.349 62.100 -0.304 0.000 1.036 277 T CB 1.344 70.077 68.868 -0.225 0.000 1.209 277 T HN 0.764 nan 8.240 nan 0.000 0.484 278 Y N -0.335 119.929 120.300 -0.060 0.000 2.592 278 Y HA 0.835 5.385 4.550 -0.000 0.000 0.334 278 Y C 0.628 176.558 175.900 0.049 0.000 1.136 278 Y CA -1.042 57.077 58.100 0.032 0.000 1.042 278 Y CB 0.863 39.432 38.460 0.180 0.000 1.325 278 Y HN 0.778 nan 8.280 nan 0.000 0.457 279 A N 1.709 124.648 122.820 0.199 0.000 1.855 279 A HA 0.314 4.634 4.320 -0.000 0.000 0.213 279 A C -0.198 177.645 177.584 0.431 0.000 1.195 279 A CA 1.998 54.152 52.037 0.196 0.000 0.610 279 A CB -0.559 18.528 19.000 0.146 0.000 0.837 279 A HN 1.138 nan 8.150 nan 0.000 0.444 280 Y N -5.336 115.244 120.300 0.467 0.000 2.656 280 Y HA 0.600 5.150 4.550 -0.000 0.000 0.334 280 Y C -0.861 175.270 175.900 0.384 0.000 1.179 280 Y CA -2.555 55.819 58.100 0.457 0.000 1.050 280 Y CB 0.156 38.770 38.460 0.257 0.000 1.308 280 Y HN 0.103 nan 8.280 nan 0.000 0.456 281 F N 2.642 122.805 119.950 0.354 0.000 2.495 281 F HA 0.590 5.117 4.527 -0.000 0.000 0.365 281 F C 0.551 176.415 175.800 0.106 0.000 1.090 281 F CA -0.449 57.506 58.000 -0.076 0.000 1.235 281 F CB 1.327 40.316 39.000 -0.019 0.000 1.119 281 F HN 0.782 nan 8.300 nan 0.000 0.562 282 A N 4.735 127.180 122.820 -0.626 0.000 2.500 282 A HA 0.605 4.925 4.320 -0.000 0.000 0.267 282 A C 0.785 177.992 177.584 -0.628 0.000 1.290 282 A CA 0.298 52.132 52.037 -0.339 0.000 0.928 282 A CB -1.207 17.746 19.000 -0.079 0.000 1.066 282 A HN 1.781 nan 8.150 nan 0.000 0.516 283 G N -1.961 105.965 108.800 -1.458 0.000 2.661 283 G HA2 0.537 4.497 3.960 -0.000 0.000 0.685 283 G HA3 0.537 4.497 3.960 -0.000 0.000 0.685 283 G C 0.229 174.771 174.900 -0.596 0.000 1.298 283 G CA -0.259 44.299 45.100 -0.904 0.000 0.855 283 G HN 2.423 nan 8.290 nan 0.000 0.560 284 G N -0.582 108.128 108.800 -0.151 0.000 2.435 284 G HA2 0.534 4.494 3.960 -0.000 0.000 0.603 284 G HA3 0.534 4.494 3.960 -0.000 0.000 0.603 284 G C 0.157 175.109 174.900 0.085 0.000 1.496 284 G CA 0.557 45.638 45.100 -0.031 0.000 0.896 284 G HN 1.921 nan 8.290 nan 0.000 0.657 285 D N -0.111 120.283 120.400 -0.010 0.000 2.363 285 D HA 0.187 4.827 4.640 -0.000 0.000 0.226 285 D C 1.796 178.069 176.300 -0.044 0.000 1.020 285 D CA 1.033 55.039 54.000 0.010 0.000 0.892 285 D CB 0.186 40.978 40.800 -0.012 0.000 0.900 285 D HN 0.869 nan 8.370 nan 0.000 0.531 286 A N 0.250 122.992 122.820 -0.129 0.000 2.178 286 A HA 0.515 4.835 4.320 -0.000 0.000 0.211 286 A C 1.315 179.097 177.584 0.331 0.000 1.157 286 A CA 0.595 52.504 52.037 -0.213 0.000 0.780 286 A CB -0.391 18.264 19.000 -0.574 0.000 0.828 286 A HN 0.583 nan 8.150 nan 0.000 0.476 287 G N -0.416 108.575 108.800 0.318 0.000 2.712 287 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 287 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 287 G C -0.646 174.273 174.900 0.032 0.000 1.321 287 G CA -0.082 45.154 45.100 0.228 0.000 0.813 287 G HN 0.383 nan 8.290 nan 0.000 0.599 288 D N 1.044 121.096 120.400 -0.581 0.000 2.619 288 D HA 0.562 5.202 4.640 -0.000 0.000 0.224 288 D C 1.529 177.650 176.300 -0.298 0.000 1.133 288 D CA 0.831 54.323 54.000 -0.846 0.000 1.017 288 D CB 0.215 40.140 40.800 -1.458 0.000 1.077 288 D HN 0.908 nan 8.370 nan 0.000 0.503 289 A N 2.467 125.028 122.820 -0.431 0.000 1.969 289 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 289 A C 1.573 179.080 177.584 -0.127 0.000 1.169 289 A CA 0.645 52.330 52.037 -0.588 0.000 0.635 289 A CB -0.629 17.374 19.000 -1.661 0.000 0.810 289 A HN 0.487 nan 8.150 nan 0.000 0.445 290 F N 0.268 120.191 119.950 -0.045 0.000 2.583 290 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 290 F C 1.716 177.692 175.800 0.293 0.000 1.131 290 F CA 0.994 59.156 58.000 0.271 0.000 1.467 290 F CB -0.673 38.417 39.000 0.151 0.000 1.097 290 F HN 0.363 nan 8.300 nan 0.000 0.586 291 D N -0.680 119.922 120.400 0.338 0.000 2.348 291 D HA 0.266 4.906 4.640 -0.000 0.000 0.211 291 D C 1.033 177.423 176.300 0.151 0.000 0.998 291 D CA 1.093 55.236 54.000 0.239 0.000 0.873 291 D CB 0.247 41.129 40.800 0.136 0.000 0.925 291 D HN 0.253 nan 8.370 nan 0.000 0.524 292 G N -0.800 108.090 108.800 0.150 0.000 2.612 292 G HA2 0.001 3.961 3.960 -0.000 0.000 0.686 292 G HA3 0.001 3.961 3.960 -0.000 0.000 0.686 292 G C -1.125 173.841 174.900 0.111 0.000 1.274 292 G CA -0.503 44.677 45.100 0.134 0.000 0.849 292 G HN 0.190 nan 8.290 nan 0.000 0.595 293 F N 0.546 120.449 119.950 -0.078 0.000 2.591 293 F HA 0.585 5.112 4.527 -0.000 0.000 0.309 293 F C -0.607 175.016 175.800 -0.295 0.000 1.098 293 F CA -0.909 56.896 58.000 -0.325 0.000 0.937 293 F CB 2.298 40.857 39.000 -0.735 0.000 1.250 293 F HN 0.533 nan 8.300 nan 0.000 0.447 294 D N 5.098 125.050 120.400 -0.747 0.000 2.470 294 D HA 0.088 4.728 4.640 -0.000 0.000 0.226 294 D C 0.694 176.944 176.300 -0.083 0.000 1.196 294 D CA 0.220 54.031 54.000 -0.314 0.000 0.979 294 D CB -0.172 40.416 40.800 -0.354 0.000 1.059 294 D HN 0.434 nan 8.370 nan 0.000 0.515 295 F N 1.744 121.865 119.950 0.286 0.000 2.186 295 F HA 0.138 4.665 4.527 -0.000 0.000 0.299 295 F C 2.004 177.909 175.800 0.176 0.000 1.090 295 F CA 1.134 59.324 58.000 0.316 0.000 1.307 295 F CB 0.181 39.296 39.000 0.193 0.000 1.019 295 F HN 0.442 nan 8.300 nan 0.000 0.489 296 G N -1.409 107.567 108.800 0.292 0.000 2.694 296 G HA2 0.066 4.026 3.960 -0.000 0.000 0.246 296 G HA3 0.066 4.026 3.960 -0.000 0.000 0.246 296 G C -0.434 174.534 174.900 0.114 0.000 1.205 296 G CA 0.125 45.333 45.100 0.179 0.000 0.891 296 G HN -0.047 nan 8.290 nan 0.000 0.515 297 D N 0.111 120.567 120.400 0.094 0.000 2.133 297 D HA -0.086 4.554 4.640 -0.000 0.000 0.195 297 D C 0.787 177.124 176.300 0.062 0.000 0.997 297 D CA 1.268 55.308 54.000 0.066 0.000 0.840 297 D CB -0.141 40.694 40.800 0.060 0.000 0.947 297 D HN 0.326 nan 8.370 nan 0.000 0.452 298 D N -0.494 119.956 120.400 0.083 0.000 2.531 298 D HA -0.050 4.590 4.640 -0.000 0.000 0.239 298 D C -1.532 174.795 176.300 0.045 0.000 1.144 298 D CA -0.774 53.273 54.000 0.079 0.000 0.869 298 D CB 1.130 42.004 40.800 0.123 0.000 1.160 298 D HN 0.136 nan 8.370 nan 0.000 0.484 299 P HA -0.067 nan 4.420 nan 0.000 0.239 299 P C -0.164 177.093 177.300 -0.072 0.000 1.184 299 P CA 0.550 63.635 63.100 -0.024 0.000 0.760 299 P CB 0.186 31.871 31.700 -0.026 0.000 0.884 300 S N -2.654 112.983 115.700 -0.104 0.000 2.952 300 S HA 0.167 4.637 4.470 -0.000 0.000 0.251 300 S C 0.955 175.408 174.600 -0.245 0.000 1.021 300 S CA -0.605 57.435 58.200 -0.267 0.000 1.067 300 S CB -0.317 62.545 63.200 -0.563 0.000 1.002 300 S HN -0.140 nan 8.310 nan 0.000 0.574 301 D N 3.069 123.475 120.400 0.010 0.000 2.103 301 D HA -0.174 4.466 4.640 -0.000 0.000 0.190 301 D C 1.695 178.103 176.300 0.180 0.000 0.997 301 D CA 1.338 55.448 54.000 0.184 0.000 0.833 301 D CB -0.089 40.877 40.800 0.277 0.000 0.961 301 D HN 0.459 nan 8.370 nan 0.000 0.447 302 K N -0.294 120.167 120.400 0.103 0.000 2.044 302 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 302 K C 2.158 178.826 176.600 0.113 0.000 1.049 302 K CA 0.923 57.263 56.287 0.088 0.000 0.927 302 K CB -0.294 32.214 32.500 0.014 0.000 0.713 302 K HN 0.020 nan 8.250 nan 0.000 0.443 303 F N 0.488 120.374 119.950 -0.107 0.000 2.171 303 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 303 F C 1.539 177.349 175.800 0.017 0.000 1.090 303 F CA 1.269 59.201 58.000 -0.113 0.000 1.293 303 F CB -0.215 38.630 39.000 -0.260 0.000 1.013 303 F HN -0.030 nan 8.300 nan 0.000 0.486 304 F N 0.274 120.155 119.950 -0.115 0.000 2.456 304 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 304 F C 2.424 178.102 175.800 -0.203 0.000 1.104 304 F CA 1.309 59.167 58.000 -0.237 0.000 1.435 304 F CB -1.579 37.351 39.000 -0.116 0.000 1.078 304 F HN 0.081 nan 8.300 nan 0.000 0.546 305 T N -3.043 111.564 114.554 0.088 0.000 3.176 305 T HA 0.209 4.559 4.350 -0.000 0.000 0.263 305 T C 0.595 175.218 174.700 -0.129 0.000 1.021 305 T CA -0.063 62.049 62.100 0.020 0.000 0.905 305 T CB -0.710 68.309 68.868 0.251 0.000 1.057 305 T HN 0.072 nan 8.240 nan 0.000 0.558 306 S N 0.383 116.001 115.700 -0.137 0.000 2.632 306 S HA 0.432 4.902 4.470 -0.000 0.000 0.271 306 S C 0.239 174.666 174.600 -0.288 0.000 1.260 306 S CA -0.549 57.593 58.200 -0.096 0.000 1.010 306 S CB 0.955 64.171 63.200 0.028 0.000 0.965 306 S HN 0.469 nan 8.310 nan 0.000 0.534 307 H N -0.408 118.747 119.070 0.142 0.000 2.927 307 H HA 0.340 4.896 4.556 -0.000 0.000 0.255 307 H C 0.334 175.567 175.328 -0.158 0.000 0.974 307 H CA -0.115 55.933 56.048 -0.001 0.000 1.199 307 H CB -0.120 29.585 29.762 -0.095 0.000 1.447 307 H HN 0.590 nan 8.280 nan 0.000 0.467 308 N N 0.933 119.613 118.700 -0.034 0.000 2.357 308 N HA 0.061 4.801 4.740 -0.000 0.000 0.257 308 N C 1.279 176.649 175.510 -0.233 0.000 1.250 308 N CA 1.596 54.445 53.050 -0.336 0.000 0.862 308 N CB 0.382 38.448 38.487 -0.702 0.000 1.066 308 N HN 0.642 nan 8.380 nan 0.000 0.468 309 G N 2.332 110.980 108.800 -0.253 0.000 2.225 309 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 309 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 309 G C 0.169 175.025 174.900 -0.072 0.000 0.988 309 G CA 0.293 45.307 45.100 -0.144 0.000 0.625 309 G HN 0.530 nan 8.290 nan 0.000 0.527 310 M N 0.900 120.467 119.600 -0.055 0.000 2.228 310 M HA 0.401 4.881 4.480 -0.000 0.000 0.326 310 M C 0.915 177.312 176.300 0.162 0.000 1.122 310 M CA 0.057 55.388 55.300 0.052 0.000 1.161 310 M CB 0.461 33.127 32.600 0.110 0.000 1.437 310 M HN 0.354 nan 8.290 nan 0.000 0.465 311 Q N 0.080 120.007 119.800 0.212 0.000 2.212 311 Q HA 0.436 4.776 4.340 -0.000 0.000 0.238 311 Q C -1.071 175.190 176.000 0.435 0.000 0.955 311 Q CA -0.602 55.395 55.803 0.324 0.000 0.906 311 Q CB 1.314 30.172 28.738 0.199 0.000 1.215 311 Q HN 0.475 nan 8.270 nan 0.000 0.478 312 F N 0.458 120.617 119.950 0.349 0.000 2.389 312 F HA 0.211 4.738 4.527 -0.000 0.000 0.337 312 F C -0.289 175.641 175.800 0.216 0.000 1.112 312 F CA 0.383 58.432 58.000 0.081 0.000 1.192 312 F CB 0.979 39.969 39.000 -0.016 0.000 1.185 312 F HN 0.295 nan 8.300 nan 0.000 0.552 313 S N 1.755 117.284 115.700 -0.284 0.000 2.549 313 S HA 0.694 5.164 4.470 -0.000 0.000 0.280 313 S C -0.741 173.820 174.600 -0.065 0.000 1.109 313 S CA -0.766 57.431 58.200 -0.006 0.000 0.905 313 S CB 1.934 65.115 63.200 -0.032 0.000 1.081 313 S HN 0.770 nan 8.310 nan 0.000 0.477 314 T N -1.016 113.619 114.554 0.135 0.000 2.896 314 T HA 0.465 4.815 4.350 -0.000 0.000 0.297 314 T C 1.067 175.817 174.700 0.083 0.000 1.108 314 T CA -1.084 61.086 62.100 0.117 0.000 1.004 314 T CB 0.877 69.874 68.868 0.216 0.000 1.159 314 T HN 0.854 nan 8.240 nan 0.000 0.499 315 W N 2.096 123.465 121.300 0.114 0.000 2.341 315 W HA -0.128 4.532 4.660 -0.000 0.000 0.283 315 W C 0.203 176.764 176.519 0.071 0.000 1.215 315 W CA 1.868 59.263 57.345 0.082 0.000 1.211 315 W CB -0.834 28.672 29.460 0.078 0.000 1.131 315 W HN 0.775 nan 8.180 nan 0.000 0.552 316 D N -0.453 119.448 120.400 -0.832 0.000 2.363 316 D HA 0.046 4.686 4.640 -0.000 0.000 0.214 316 D C -0.431 175.633 176.300 -0.393 0.000 1.093 316 D CA -0.154 53.348 54.000 -0.830 0.000 0.837 316 D CB -0.993 38.945 40.800 -1.438 0.000 0.948 316 D HN 0.345 nan 8.370 nan 0.000 0.507 317 N N 0.513 119.063 118.700 -0.250 0.000 2.839 317 N HA 0.002 4.742 4.740 -0.000 0.000 0.230 317 N C -1.726 173.682 175.510 -0.169 0.000 1.388 317 N CA -0.357 52.513 53.050 -0.301 0.000 0.747 317 N CB 0.769 38.908 38.487 -0.581 0.000 1.411 317 N HN -0.136 nan 8.380 nan 0.000 0.556 318 D N 1.504 121.829 120.400 -0.124 0.000 2.343 318 D HA 0.163 4.803 4.640 -0.000 0.000 0.255 318 D C -0.426 175.829 176.300 -0.074 0.000 1.187 318 D CA 0.347 54.310 54.000 -0.062 0.000 0.875 318 D CB 0.652 41.424 40.800 -0.046 0.000 1.136 318 D HN 0.598 nan 8.370 nan 0.000 0.469 319 N N 2.315 120.999 118.700 -0.028 0.000 2.390 319 N HA 0.085 4.825 4.740 -0.000 0.000 0.259 319 N C -0.968 174.554 175.510 0.021 0.000 1.395 319 N CA -0.556 52.486 53.050 -0.012 0.000 0.852 319 N CB 0.689 39.184 38.487 0.013 0.000 1.371 319 N HN 0.411 nan 8.380 nan 0.000 0.491 320 D N -0.453 119.959 120.400 0.020 0.000 2.511 320 D HA 0.232 4.872 4.640 -0.000 0.000 0.276 320 D C 0.559 176.871 176.300 0.021 0.000 1.220 320 D CA -0.422 53.599 54.000 0.035 0.000 1.077 320 D CB 0.838 41.674 40.800 0.060 0.000 1.126 320 D HN -0.289 nan 8.370 nan 0.000 0.583 321 K N -0.623 119.786 120.400 0.015 0.000 2.440 321 K HA 0.237 4.557 4.320 -0.000 0.000 0.206 321 K C -0.604 176.007 176.600 0.019 0.000 1.025 321 K CA -0.506 55.779 56.287 -0.004 0.000 1.135 321 K CB -0.373 32.101 32.500 -0.043 0.000 0.856 321 K HN 0.490 nan 8.250 nan 0.000 0.502 322 F N 1.750 121.606 119.950 -0.158 0.000 2.457 322 F HA 0.099 4.626 4.527 -0.000 0.000 0.330 322 F C 1.278 177.002 175.800 -0.127 0.000 1.069 322 F CA -0.673 57.213 58.000 -0.191 0.000 1.009 322 F CB 1.354 40.234 39.000 -0.200 0.000 1.276 322 F HN -0.053 nan 8.300 nan 0.000 0.492 323 E N 1.558 121.392 120.200 -0.610 0.000 2.400 323 E HA 0.181 4.531 4.350 -0.000 0.000 0.195 323 E C 0.822 176.937 176.600 -0.808 0.000 1.012 323 E CA 0.329 56.394 56.400 -0.560 0.000 0.875 323 E CB -0.124 29.358 29.700 -0.362 0.000 0.859 323 E HN 0.673 nan 8.360 nan 0.000 0.498 324 G N 1.060 108.826 108.800 -1.724 0.000 2.736 324 G HA2 0.239 4.199 3.960 -0.000 0.000 0.229 324 G HA3 0.239 4.199 3.960 -0.000 0.000 0.229 324 G C -0.788 173.841 174.900 -0.452 0.000 1.380 324 G CA -0.769 43.713 45.100 -1.031 0.000 1.040 324 G HN 0.157 nan 8.290 nan 0.000 0.568 325 N N -0.927 117.719 118.700 -0.089 0.000 2.626 325 N HA 0.200 4.940 4.740 -0.000 0.000 0.242 325 N C 1.036 176.644 175.510 0.164 0.000 1.005 325 N CA -0.781 52.307 53.050 0.064 0.000 0.905 325 N CB 0.782 39.309 38.487 0.066 0.000 1.128 325 N HN 0.326 nan 8.380 nan 0.000 0.512 326 c N 2.105 120.826 118.600 0.202 0.000 2.393 326 c HA -0.205 4.365 4.570 -0.000 0.000 0.276 326 c C 2.795 176.942 174.090 0.094 0.000 1.215 326 c CA 1.434 57.825 56.329 0.103 0.000 1.743 326 c CB -1.230 41.309 42.510 0.050 0.000 2.044 326 c HN 0.898 nan 8.230 nan 0.000 0.464 327 A N 0.051 122.935 122.820 0.107 0.000 1.940 327 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 327 A C 2.042 179.742 177.584 0.194 0.000 1.176 327 A CA 2.235 54.351 52.037 0.132 0.000 0.631 327 A CB -0.672 18.393 19.000 0.108 0.000 0.814 327 A HN 0.753 nan 8.150 nan 0.000 0.446 328 E N -0.520 119.801 120.200 0.202 0.000 2.072 328 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 328 E C 2.176 178.864 176.600 0.148 0.000 0.985 328 E CA 1.344 57.868 56.400 0.208 0.000 0.801 328 E CB -0.150 29.669 29.700 0.199 0.000 0.750 328 E HN 0.763 nan 8.360 nan 0.000 0.452 329 Q N 0.090 119.973 119.800 0.140 0.000 1.994 329 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 329 Q C 1.483 177.581 176.000 0.163 0.000 0.976 329 Q CA 1.429 57.320 55.803 0.147 0.000 0.828 329 Q CB 0.087 28.896 28.738 0.119 0.000 0.894 329 Q HN 0.310 nan 8.270 nan 0.000 0.432 330 D N -0.287 120.200 120.400 0.146 0.000 2.363 330 D HA 0.028 4.668 4.640 -0.000 0.000 0.226 330 D C 0.329 176.764 176.300 0.226 0.000 1.020 330 D CA 0.787 54.906 54.000 0.198 0.000 0.892 330 D CB -0.026 40.860 40.800 0.143 0.000 0.900 330 D HN 0.412 nan 8.370 nan 0.000 0.531 331 G N 1.685 110.596 108.800 0.186 0.000 2.370 331 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.293 331 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.293 331 G C 0.264 175.289 174.900 0.208 0.000 0.992 331 G CA 0.842 46.046 45.100 0.173 0.000 1.247 331 G HN 0.521 nan 8.290 nan 0.000 0.505 332 S N -1.215 114.627 115.700 0.237 0.000 2.724 332 S HA 0.874 5.344 4.470 -0.000 0.000 0.278 332 S C -0.165 174.501 174.600 0.109 0.000 1.190 332 S CA -0.011 58.331 58.200 0.237 0.000 0.860 332 S CB 1.538 64.864 63.200 0.210 0.000 1.206 332 S HN 1.840 nan 8.310 nan 0.000 0.507 333 G N 0.075 108.786 108.800 -0.147 0.000 2.544 333 G HA2 0.622 4.582 3.960 -0.000 0.000 0.313 333 G HA3 0.622 4.582 3.960 -0.000 0.000 0.313 333 G C -1.376 173.040 174.900 -0.807 0.000 1.316 333 G CA -0.614 43.989 45.100 -0.827 0.000 0.944 333 G HN 0.693 nan 8.290 nan 0.000 0.489 334 W N 2.807 123.200 121.300 -1.512 0.000 2.926 334 W HA 0.295 4.955 4.660 -0.000 0.000 0.361 334 W C -1.297 174.499 176.519 -1.204 0.000 1.195 334 W CA -1.183 55.355 57.345 -1.346 0.000 1.177 334 W CB 1.161 30.407 29.460 -0.357 0.000 1.453 334 W HN 0.432 nan 8.180 nan 0.000 0.571 335 W N 4.956 125.735 121.300 -0.870 0.000 1.664 335 W HA 0.195 4.855 4.660 -0.000 0.000 0.428 335 W C 0.143 176.675 176.519 0.022 0.000 0.726 335 W CA -0.205 56.897 57.345 -0.404 0.000 1.774 335 W CB -0.370 28.829 29.460 -0.436 0.000 1.801 335 W HN -0.106 nan 8.180 nan 0.000 0.243 336 M N 1.456 121.180 119.600 0.208 0.000 2.226 336 M HA -0.027 4.453 4.480 -0.000 0.000 0.324 336 M C 0.928 177.310 176.300 0.136 0.000 1.112 336 M CA 0.575 56.024 55.300 0.248 0.000 1.176 336 M CB 0.444 33.126 32.600 0.137 0.000 1.430 336 M HN 0.210 nan 8.290 nan 0.000 0.462 337 N N 0.679 119.411 118.700 0.054 0.000 2.330 337 N HA 0.073 4.813 4.740 -0.000 0.000 0.249 337 N C -0.738 174.690 175.510 -0.137 0.000 1.413 337 N CA -0.033 52.986 53.050 -0.051 0.000 0.817 337 N CB 0.367 38.791 38.487 -0.105 0.000 1.362 337 N HN 0.701 nan 8.380 nan 0.000 0.499 338 K N -0.219 120.070 120.400 -0.185 0.000 3.235 338 K HA -0.166 4.154 4.320 -0.000 0.000 0.273 338 K C -0.700 175.619 176.600 -0.468 0.000 1.183 338 K CA 0.799 56.839 56.287 -0.412 0.000 0.807 338 K CB -1.797 30.401 32.500 -0.503 0.000 1.297 338 K HN 0.426 nan 8.250 nan 0.000 0.508 339 c N -1.273 117.072 118.600 -0.425 0.000 2.646 339 c HA 0.305 4.875 4.570 -0.000 0.000 0.428 339 c C 0.361 174.398 174.090 -0.087 0.000 1.492 339 c CA 0.803 56.943 56.329 -0.316 0.000 2.538 339 c CB 0.004 42.239 42.510 -0.460 0.000 2.609 339 c HN 0.857 nan 8.230 nan 0.000 0.594 340 H N -2.074 116.963 119.070 -0.055 0.000 2.981 340 H HA 0.715 5.271 4.556 -0.000 0.000 0.327 340 H C -0.408 175.046 175.328 0.209 0.000 1.342 340 H CA 0.011 56.171 56.048 0.186 0.000 1.123 340 H CB 0.920 30.865 29.762 0.306 0.000 1.851 340 H HN 0.024 nan 8.280 nan 0.000 0.531 341 A N 0.286 123.528 122.820 0.703 0.000 2.425 341 A HA 0.580 4.900 4.320 -0.000 0.000 0.201 341 A C 0.678 178.480 177.584 0.363 0.000 1.431 341 A CA 0.409 52.778 52.037 0.554 0.000 1.066 341 A CB 0.134 19.389 19.000 0.425 0.000 1.318 341 A HN 1.109 nan 8.150 nan 0.000 0.534 342 G N -0.544 108.547 108.800 0.485 0.000 2.702 342 G HA2 0.522 4.482 3.960 -0.000 0.000 0.295 342 G HA3 0.522 4.482 3.960 -0.000 0.000 0.295 342 G C -1.279 173.697 174.900 0.125 0.000 1.446 342 G CA -0.117 45.066 45.100 0.139 0.000 0.983 342 G HN 0.315 nan 8.290 nan 0.000 0.520 343 H N 4.194 123.058 119.070 -0.344 0.000 2.761 343 H HA 0.208 4.764 4.556 -0.000 0.000 0.263 343 H C 0.245 175.051 175.328 -0.870 0.000 1.292 343 H CA -0.600 54.803 56.048 -1.075 0.000 1.540 343 H CB 0.936 30.038 29.762 -1.101 0.000 1.569 343 H HN 0.376 nan 8.280 nan 0.000 0.510 344 L N 1.998 122.525 121.223 -1.160 0.000 2.418 344 L HA 0.025 4.365 4.340 -0.000 0.000 0.218 344 L C 0.850 177.367 176.870 -0.589 0.000 1.125 344 L CA 0.332 54.827 54.840 -0.576 0.000 0.835 344 L CB -0.076 41.941 42.059 -0.070 0.000 0.953 344 L HN 0.440 nan 8.230 nan 0.000 0.454 345 N N 0.653 118.888 118.700 -0.776 0.000 2.320 345 N HA 0.123 4.863 4.740 -0.000 0.000 0.237 345 N C 0.728 175.899 175.510 -0.566 0.000 1.129 345 N CA 0.087 52.861 53.050 -0.460 0.000 0.854 345 N CB 0.479 39.014 38.487 0.080 0.000 1.083 345 N HN 0.162 nan 8.380 nan 0.000 0.504 346 G N -0.437 107.821 108.800 -0.903 0.000 2.553 346 G HA2 0.262 4.222 3.960 -0.000 0.000 0.278 346 G HA3 0.262 4.222 3.960 -0.000 0.000 0.278 346 G C -0.097 174.641 174.900 -0.270 0.000 1.349 346 G CA -0.358 44.313 45.100 -0.715 0.000 1.037 346 G HN 0.020 nan 8.290 nan 0.000 0.508 347 V N 0.105 119.944 119.914 -0.124 0.000 2.555 347 V HA 0.090 4.210 4.120 -0.000 0.000 0.286 347 V C -0.289 175.699 176.094 -0.177 0.000 1.044 347 V CA -0.249 61.971 62.300 -0.133 0.000 1.026 347 V CB 0.687 32.405 31.823 -0.175 0.000 0.981 347 V HN 0.493 nan 8.190 nan 0.000 0.480 348 Y N 5.668 125.803 120.300 -0.274 0.000 2.393 348 Y HA 0.357 4.907 4.550 -0.000 0.000 0.338 348 Y C -0.536 175.195 175.900 -0.281 0.000 1.029 348 Y CA -0.185 57.811 58.100 -0.173 0.000 1.239 348 Y CB 0.400 38.806 38.460 -0.091 0.000 1.170 348 Y HN 0.581 nan 8.280 nan 0.000 0.515 349 Y N 4.561 124.688 120.300 -0.289 0.000 2.356 349 Y HA 0.216 4.766 4.550 -0.000 0.000 0.334 349 Y C -0.008 175.733 175.900 -0.266 0.000 0.958 349 Y CA -1.098 56.874 58.100 -0.213 0.000 1.196 349 Y CB 1.066 39.339 38.460 -0.312 0.000 1.137 349 Y HN 0.524 nan 8.280 nan 0.000 0.485 350 Q N 2.035 121.840 119.800 0.008 0.000 2.264 350 Q HA 0.277 4.617 4.340 -0.000 0.000 0.296 350 Q C 1.040 176.641 176.000 -0.665 0.000 1.103 350 Q CA 1.663 57.365 55.803 -0.168 0.000 0.967 350 Q CB 0.010 28.732 28.738 -0.027 0.000 1.090 350 Q HN 0.970 nan 8.270 nan 0.000 0.379 351 G N 2.337 110.072 108.800 -1.776 0.000 2.175 351 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 351 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 351 G C 0.898 174.808 174.900 -1.651 0.000 0.982 351 G CA 0.390 44.434 45.100 -1.759 0.000 0.641 351 G HN 1.588 nan 8.290 nan 0.000 0.527 352 G N -1.039 106.940 108.800 -1.368 0.000 4.236 352 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.222 352 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.222 352 G C 0.769 175.390 174.900 -0.466 0.000 1.354 352 G CA 1.182 45.794 45.100 -0.813 0.000 0.966 352 G HN 1.791 nan 8.290 nan 0.000 0.624 353 T N 2.323 116.670 114.554 -0.344 0.000 2.853 353 T HA 0.515 4.865 4.350 -0.000 0.000 0.298 353 T C -0.142 174.569 174.700 0.017 0.000 0.978 353 T CA 1.050 63.122 62.100 -0.047 0.000 1.152 353 T CB 0.176 69.033 68.868 -0.018 0.000 0.914 353 T HN 0.966 nan 8.240 nan 0.000 0.539 354 Y N 0.319 120.516 120.300 -0.171 0.000 2.655 354 Y HA 0.763 5.313 4.550 -0.000 0.000 0.336 354 Y C -0.294 175.499 175.900 -0.179 0.000 1.154 354 Y CA -1.363 56.581 58.100 -0.261 0.000 1.055 354 Y CB 1.060 39.076 38.460 -0.739 0.000 1.295 354 Y HN 0.609 nan 8.280 nan 0.000 0.465 355 S N 0.108 115.638 115.700 -0.284 0.000 2.740 355 S HA 0.355 4.825 4.470 -0.000 0.000 0.300 355 S C 0.299 174.587 174.600 -0.520 0.000 1.147 355 S CA -0.690 57.129 58.200 -0.636 0.000 0.871 355 S CB 1.985 64.905 63.200 -0.467 0.000 1.173 355 S HN 0.955 nan 8.310 nan 0.000 0.510 356 K N -0.108 119.813 120.400 -0.798 0.000 2.209 356 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 356 K C 1.888 178.415 176.600 -0.121 0.000 1.048 356 K CA 1.299 57.363 56.287 -0.372 0.000 0.940 356 K CB -0.747 31.517 32.500 -0.394 0.000 0.729 356 K HN 0.708 nan 8.250 nan 0.000 0.451 357 A N 0.139 122.871 122.820 -0.146 0.000 2.066 357 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 357 A C 1.945 179.544 177.584 0.024 0.000 1.157 357 A CA 1.270 53.272 52.037 -0.059 0.000 0.670 357 A CB -0.142 18.810 19.000 -0.080 0.000 0.804 357 A HN 0.290 nan 8.150 nan 0.000 0.453 358 S N -0.226 115.517 115.700 0.073 0.000 2.428 358 S HA -0.024 4.446 4.470 -0.000 0.000 0.230 358 S C 1.320 176.081 174.600 0.269 0.000 1.014 358 S CA 1.014 59.333 58.200 0.198 0.000 0.957 358 S CB -0.374 63.004 63.200 0.296 0.000 0.784 358 S HN 0.831 nan 8.310 nan 0.000 0.499 359 T N 0.675 115.389 114.554 0.268 0.000 2.899 359 T HA 0.340 4.690 4.350 -0.000 0.000 0.284 359 T C -1.769 173.031 174.700 0.166 0.000 1.004 359 T CA -1.591 60.676 62.100 0.278 0.000 1.043 359 T CB 1.351 70.428 68.868 0.348 0.000 1.013 359 T HN -0.023 nan 8.240 nan 0.000 0.518 360 P HA 0.157 nan 4.420 nan 0.000 0.238 360 P C 0.541 177.899 177.300 0.096 0.000 1.183 360 P CA 0.268 63.427 63.100 0.100 0.000 0.813 360 P CB 0.401 32.151 31.700 0.085 0.000 0.944 361 N N -0.464 118.320 118.700 0.140 0.000 2.282 361 N HA 0.104 4.844 4.740 -0.000 0.000 0.185 361 N C 1.378 176.926 175.510 0.064 0.000 1.099 361 N CA 1.052 54.197 53.050 0.159 0.000 0.878 361 N CB 0.445 39.096 38.487 0.273 0.000 0.993 361 N HN 0.210 nan 8.380 nan 0.000 0.481 362 G N 0.178 108.993 108.800 0.025 0.000 2.176 362 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.232 362 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.232 362 G C -0.434 174.331 174.900 -0.225 0.000 0.986 362 G CA -0.111 44.898 45.100 -0.152 0.000 0.643 362 G HN 0.330 nan 8.290 nan 0.000 0.522 363 Y N 1.286 121.691 120.300 0.175 0.000 2.549 363 Y HA 0.490 5.040 4.550 -0.000 0.000 0.339 363 Y C 0.396 176.403 175.900 0.177 0.000 1.053 363 Y CA -0.767 57.413 58.100 0.134 0.000 1.105 363 Y CB 0.935 39.393 38.460 -0.004 0.000 1.258 363 Y HN 0.194 nan 8.280 nan 0.000 0.478 364 D N 0.988 121.436 120.400 0.080 0.000 2.389 364 D HA -0.058 4.582 4.640 -0.000 0.000 0.263 364 D C -0.064 176.376 176.300 0.234 0.000 1.255 364 D CA -0.090 53.846 54.000 -0.107 0.000 0.914 364 D CB 0.254 40.612 40.800 -0.736 0.000 1.116 364 D HN 0.709 nan 8.370 nan 0.000 0.502 365 N N 1.575 120.509 118.700 0.390 0.000 2.235 365 N HA 0.126 4.865 4.740 -0.000 0.000 0.231 365 N C 0.650 176.333 175.510 0.289 0.000 1.177 365 N CA -0.621 52.647 53.050 0.363 0.000 0.874 365 N CB 0.446 39.137 38.487 0.340 0.000 1.097 365 N HN 0.376 nan 8.380 nan 0.000 0.518 366 G N 0.345 109.249 108.800 0.173 0.000 2.535 366 G HA2 0.475 4.435 3.960 -0.000 0.000 0.282 366 G HA3 0.475 4.435 3.960 -0.000 0.000 0.282 366 G C -0.215 174.661 174.900 -0.039 0.000 1.350 366 G CA -0.790 44.289 45.100 -0.035 0.000 1.039 366 G HN 0.249 nan 8.290 nan 0.000 0.509 367 I N 1.470 121.978 120.570 -0.102 0.000 2.241 367 I HA 0.228 4.398 4.170 -0.000 0.000 0.294 367 I C 0.269 176.403 176.117 0.029 0.000 1.145 367 I CA 0.086 61.295 61.300 -0.152 0.000 1.261 367 I CB -0.408 37.492 38.000 -0.166 0.000 1.475 367 I HN 0.299 nan 8.210 nan 0.000 0.533 368 I N 1.841 122.460 120.570 0.082 0.000 2.863 368 I HA 0.579 4.749 4.170 -0.000 0.000 0.311 368 I C -0.983 175.338 176.117 0.340 0.000 1.026 368 I CA -0.588 60.842 61.300 0.216 0.000 1.077 368 I CB 2.743 40.857 38.000 0.190 0.000 1.262 368 I HN 0.561 nan 8.210 nan 0.000 0.461 369 W N 4.325 125.705 121.300 0.132 0.000 1.982 369 W HA 0.413 5.073 4.660 -0.000 0.000 0.299 369 W C 0.334 176.922 176.519 0.116 0.000 1.011 369 W CA -0.288 57.138 57.345 0.135 0.000 1.324 369 W CB 1.812 31.368 29.460 0.161 0.000 1.372 369 W HN 0.930 nan 8.180 nan 0.000 0.323 370 A N 1.389 124.161 122.820 -0.080 0.000 2.009 370 A HA -0.316 4.004 4.320 -0.000 0.000 0.222 370 A C 1.962 179.349 177.584 -0.329 0.000 1.175 370 A CA 3.034 54.880 52.037 -0.319 0.000 0.651 370 A CB -0.805 17.842 19.000 -0.587 0.000 0.815 370 A HN 0.571 nan 8.150 nan 0.000 0.459 371 T N -6.369 108.129 114.554 -0.094 0.000 3.113 371 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 371 T C 1.204 176.100 174.700 0.326 0.000 1.143 371 T CA 1.229 63.423 62.100 0.157 0.000 1.090 371 T CB -0.193 68.754 68.868 0.133 0.000 0.922 371 T HN 0.664 nan 8.240 nan 0.000 0.521 372 W N 1.387 122.776 121.300 0.150 0.000 2.904 372 W HA 0.458 5.118 4.660 -0.000 0.000 0.265 372 W C -0.420 176.125 176.519 0.044 0.000 1.138 372 W CA -0.331 57.105 57.345 0.150 0.000 1.455 372 W CB 0.932 30.546 29.460 0.257 0.000 0.924 372 W HN -0.162 nan 8.180 nan 0.000 0.619 373 K N 0.076 120.489 120.400 0.023 0.000 2.551 373 K HA 0.196 4.516 4.320 -0.000 0.000 0.269 373 K C -0.556 175.987 176.600 -0.096 0.000 0.949 373 K CA -0.662 55.519 56.287 -0.178 0.000 0.849 373 K CB 1.254 33.626 32.500 -0.213 0.000 1.411 373 K HN -0.297 nan 8.250 nan 0.000 0.432 374 T N 0.461 114.954 114.554 -0.101 0.000 2.906 374 T HA -0.016 4.334 4.350 -0.000 0.000 0.320 374 T C 1.316 176.003 174.700 -0.021 0.000 1.088 374 T CA 0.244 62.308 62.100 -0.059 0.000 1.120 374 T CB 0.365 69.251 68.868 0.028 0.000 1.000 374 T HN 0.626 nan 8.240 nan 0.000 0.550 375 R N 2.055 122.477 120.500 -0.129 0.000 2.357 375 R HA 0.006 4.346 4.340 -0.000 0.000 0.202 375 R C 0.620 176.649 176.300 -0.452 0.000 1.047 375 R CA 0.779 56.737 56.100 -0.235 0.000 1.034 375 R CB -0.239 29.867 30.300 -0.323 0.000 0.875 375 R HN 0.737 nan 8.270 nan 0.000 0.473 376 W N -0.134 121.115 121.300 -0.085 0.000 3.067 376 W HA 0.273 4.933 4.660 -0.000 0.000 0.417 376 W C -0.590 175.845 176.519 -0.141 0.000 1.029 376 W CA -0.955 56.117 57.345 -0.454 0.000 1.992 376 W CB 0.416 29.611 29.460 -0.442 0.000 1.122 376 W HN 0.001 nan 8.180 nan 0.000 0.681 377 Y N 0.869 121.277 120.300 0.179 0.000 2.338 377 Y HA 0.524 5.074 4.550 -0.000 0.000 0.333 377 Y C -0.300 175.765 175.900 0.276 0.000 0.968 377 Y CA -1.057 57.171 58.100 0.213 0.000 1.123 377 Y CB 1.525 40.037 38.460 0.086 0.000 1.165 377 Y HN -0.292 nan 8.280 nan 0.000 0.452 378 S N 7.023 122.704 115.700 -0.031 0.000 2.451 378 S HA 0.525 4.995 4.470 -0.000 0.000 0.301 378 S C -0.346 174.251 174.600 -0.005 0.000 1.116 378 S CA -0.925 57.278 58.200 0.004 0.000 1.093 378 S CB 0.252 63.398 63.200 -0.090 0.000 1.017 378 S HN 0.667 nan 8.310 nan 0.000 0.482 379 M N 3.963 123.595 119.600 0.053 0.000 2.252 379 M HA 0.104 4.584 4.480 -0.000 0.000 0.321 379 M C 1.358 177.510 176.300 -0.247 0.000 1.070 379 M CA 0.568 55.872 55.300 0.007 0.000 1.143 379 M CB -0.085 32.533 32.600 0.030 0.000 1.498 379 M HN 0.786 nan 8.290 nan 0.000 0.445 380 K N 1.095 121.154 120.400 -0.569 0.000 2.334 380 K HA 0.104 4.424 4.320 -0.000 0.000 0.195 380 K C -0.147 176.235 176.600 -0.364 0.000 1.045 380 K CA 0.880 56.578 56.287 -0.981 0.000 1.004 380 K CB 0.700 32.028 32.500 -1.953 0.000 0.837 380 K HN 0.542 nan 8.250 nan 0.000 0.510 381 K N 0.090 120.340 120.400 -0.250 0.000 2.527 381 K HA 0.282 4.602 4.320 -0.000 0.000 0.260 381 K C -1.511 175.002 176.600 -0.146 0.000 0.937 381 K CA -0.650 55.546 56.287 -0.151 0.000 0.826 381 K CB 2.457 34.858 32.500 -0.165 0.000 1.359 381 K HN -0.183 nan 8.250 nan 0.000 0.434 382 T N 0.797 115.261 114.554 -0.150 0.000 2.916 382 T HA 0.562 4.912 4.350 -0.000 0.000 0.305 382 T C -1.467 173.108 174.700 -0.208 0.000 1.119 382 T CA -0.502 61.489 62.100 -0.181 0.000 1.008 382 T CB 1.975 70.747 68.868 -0.160 0.000 1.129 382 T HN 0.548 nan 8.240 nan 0.000 0.480 383 T N 2.866 117.274 114.554 -0.243 0.000 3.105 383 T HA 0.495 4.845 4.350 -0.000 0.000 0.321 383 T C -1.076 173.432 174.700 -0.320 0.000 1.135 383 T CA -0.632 61.303 62.100 -0.275 0.000 1.053 383 T CB 1.076 69.790 68.868 -0.258 0.000 1.133 383 T HN 0.454 nan 8.240 nan 0.000 0.463 384 M N 3.910 123.253 119.600 -0.429 0.000 2.190 384 M HA 0.522 5.002 4.480 -0.000 0.000 0.312 384 M C -0.493 175.404 176.300 -0.673 0.000 0.990 384 M CA -0.736 54.197 55.300 -0.611 0.000 0.927 384 M CB 1.932 33.994 32.600 -0.897 0.000 1.571 384 M HN 0.564 nan 8.290 nan 0.000 0.427 385 K N 3.813 124.038 120.400 -0.292 0.000 2.512 385 K HA 0.886 5.206 4.320 -0.000 0.000 0.263 385 K C -1.393 175.421 176.600 0.357 0.000 0.966 385 K CA -0.964 55.365 56.287 0.070 0.000 0.851 385 K CB 2.570 35.136 32.500 0.109 0.000 1.395 385 K HN 0.801 nan 8.250 nan 0.000 0.440 386 I N -0.860 120.019 120.570 0.515 0.000 2.689 386 I HA 0.723 4.893 4.170 -0.000 0.000 0.299 386 I C -1.165 175.197 176.117 0.408 0.000 1.059 386 I CA -1.185 60.416 61.300 0.502 0.000 1.055 386 I CB 2.038 40.326 38.000 0.481 0.000 1.243 386 I HN 0.834 nan 8.210 nan 0.000 0.425 387 I N 4.389 125.063 120.570 0.174 0.000 2.841 387 I HA 0.514 4.684 4.170 -0.000 0.000 0.298 387 I C -2.724 173.245 176.117 -0.248 0.000 1.304 387 I CA -2.247 58.911 61.300 -0.237 0.000 1.019 387 I CB 3.241 40.583 38.000 -1.096 0.000 1.282 387 I HN 0.425 nan 8.210 nan 0.000 0.432 388 P HA 0.005 nan 4.420 nan 0.000 0.260 388 P C 0.277 177.469 177.300 -0.180 0.000 1.172 388 P CA 0.558 63.338 63.100 -0.533 0.000 0.760 388 P CB 0.148 31.559 31.700 -0.482 0.000 0.773 389 F N 4.415 124.232 119.950 -0.221 0.000 2.115 389 F HA -0.323 4.204 4.527 -0.000 0.000 0.300 389 F C 1.671 177.404 175.800 -0.112 0.000 1.092 389 F CA 1.424 59.359 58.000 -0.109 0.000 1.245 389 F CB -0.071 38.908 39.000 -0.036 0.000 0.995 389 F HN 0.372 nan 8.300 nan 0.000 0.481 390 N N 0.229 118.863 118.700 -0.109 0.000 2.617 390 N HA -0.166 4.574 4.740 -0.000 0.000 0.198 390 N C 1.110 176.501 175.510 -0.199 0.000 1.317 390 N CA 0.444 53.376 53.050 -0.195 0.000 0.892 390 N CB -0.232 38.179 38.487 -0.127 0.000 1.041 390 N HN 0.203 nan 8.380 nan 0.000 0.450 391 R N -0.498 119.877 120.500 -0.208 0.000 2.419 391 R HA 0.408 4.748 4.340 -0.000 0.000 0.235 391 R C 1.109 177.303 176.300 -0.176 0.000 0.899 391 R CA 0.274 56.252 56.100 -0.203 0.000 1.048 391 R CB 0.233 30.374 30.300 -0.265 0.000 1.182 391 R HN 0.294 nan 8.270 nan 0.000 0.544 392 L N -0.191 120.926 121.223 -0.176 0.000 2.425 392 L HA 0.265 4.605 4.340 -0.000 0.000 0.215 392 L C 0.946 177.721 176.870 -0.157 0.000 1.065 392 L CA 0.602 55.377 54.840 -0.108 0.000 0.842 392 L CB -0.099 41.954 42.059 -0.010 0.000 1.033 392 L HN 0.143 nan 8.230 nan 0.000 0.474 393 T N 0.000 114.386 114.554 -0.280 0.000 3.816 393 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 393 T CA 0.000 61.941 62.100 -0.264 0.000 1.349 393 T CB 0.000 68.621 68.868 -0.412 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658