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 1n86_1_C DATA FIRST_RESID 97 DATA SEQUENCE EASILTHDSS IRYLQEIYNS NNQKIVNLKE KVAQLEAQCQ EPCKDTVQIH DATA SEQUENCE DITGKDcQDI ANKGAKQSGL YFIKPLKANQ QFLVYcEIDG SGNGWTVFQK DATA SEQUENCE RLDGSVDFKK NWIQYKEGFG HLSPTGTTEF WLGNEKIHLI STQSAIPYAL DATA SEQUENCE RVELEDWNGR TSTADYAMFK VGPEADKYRL TYAYFAGGDA GDAFDGFDFG DATA SEQUENCE DDPSDKFFTS HNGMQFSTWD NDNDKFEGNc AEQDGSGWWM NKcHAGHLNG DATA SEQUENCE VYYQGGTYSK ASTPNGYDNG IIWATWKTRW YSMKKTTMKI IPFNR 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 97 E HA 0.000 nan 4.350 nan 0.000 0.291 97 E C 0.000 176.577 176.600 -0.038 0.000 1.382 97 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 97 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 98 A N 0.549 123.350 122.820 -0.033 0.000 2.348 98 A HA 0.098 4.418 4.320 0.000 0.000 0.224 98 A C 1.872 179.433 177.584 -0.039 0.000 1.227 98 A CA 0.629 52.647 52.037 -0.031 0.000 0.885 98 A CB 0.080 19.068 19.000 -0.020 0.000 0.933 98 A HN 0.259 nan 8.150 nan 0.000 0.506 99 S N 0.321 115.993 115.700 -0.046 0.000 2.470 99 S HA 0.057 4.528 4.470 0.000 0.000 0.222 99 S C 1.257 175.809 174.600 -0.080 0.000 1.024 99 S CA 0.638 58.809 58.200 -0.050 0.000 0.931 99 S CB -0.656 62.521 63.200 -0.039 0.000 0.791 99 S HN 0.618 nan 8.310 nan 0.000 0.513 100 I N -0.501 120.001 120.570 -0.114 0.000 3.812 100 I HA 0.423 4.593 4.170 0.000 0.000 0.319 100 I C 0.344 176.266 176.117 -0.324 0.000 1.353 100 I CA 0.047 61.220 61.300 -0.211 0.000 1.170 100 I CB -0.299 37.587 38.000 -0.190 0.000 1.057 100 I HN 0.127 nan 8.210 nan 0.000 0.411 101 L N 1.232 122.348 121.223 -0.179 0.000 3.141 101 L HA 0.269 4.610 4.340 0.000 0.000 0.263 101 L C 0.982 177.824 176.870 -0.046 0.000 1.312 101 L CA 0.053 54.823 54.840 -0.116 0.000 1.012 101 L CB 0.455 42.484 42.059 -0.050 0.000 1.408 101 L HN 0.165 nan 8.230 nan 0.000 0.559 102 T N -2.665 111.851 114.554 -0.063 0.000 3.067 102 T HA -0.033 4.317 4.350 0.000 0.000 0.257 102 T C 1.619 176.385 174.700 0.111 0.000 1.105 102 T CA 0.526 62.636 62.100 0.016 0.000 1.104 102 T CB -0.126 68.749 68.868 0.011 0.000 0.925 102 T HN 0.469 nan 8.240 nan 0.000 0.498 103 H N 1.172 120.251 119.070 0.014 0.000 2.319 103 H HA -0.153 4.404 4.556 0.000 0.000 0.297 103 H C 2.385 177.725 175.328 0.020 0.000 1.097 103 H CA 1.211 57.270 56.048 0.018 0.000 1.285 103 H CB -0.018 29.752 29.762 0.012 0.000 1.368 103 H HN 0.217 nan 8.280 nan 0.000 0.495 104 D N -0.036 120.456 120.400 0.153 0.000 2.158 104 D HA -0.139 4.501 4.640 0.000 0.000 0.197 104 D C 2.238 178.579 176.300 0.068 0.000 0.995 104 D CA 1.414 55.464 54.000 0.084 0.000 0.846 104 D CB -0.148 40.685 40.800 0.054 0.000 0.941 104 D HN 0.176 nan 8.370 nan 0.000 0.456 105 S N -1.633 114.110 115.700 0.072 0.000 2.492 105 S HA 0.057 4.527 4.470 0.000 0.000 0.218 105 S C 1.781 176.434 174.600 0.087 0.000 1.016 105 S CA 0.769 59.008 58.200 0.064 0.000 0.916 105 S CB -0.208 63.020 63.200 0.045 0.000 0.791 105 S HN 0.236 nan 8.310 nan 0.000 0.513 106 S N 1.331 117.094 115.700 0.105 0.000 2.362 106 S HA 0.024 4.494 4.470 0.000 0.000 0.221 106 S C 1.867 176.547 174.600 0.133 0.000 1.032 106 S CA 0.823 59.099 58.200 0.126 0.000 0.973 106 S CB -0.522 62.766 63.200 0.146 0.000 0.849 106 S HN 0.568 nan 8.310 nan 0.000 0.465 107 I N 1.993 122.614 120.570 0.084 0.000 2.069 107 I HA -0.198 3.972 4.170 0.000 0.000 0.237 107 I C 2.345 178.488 176.117 0.043 0.000 1.053 107 I CA 1.916 63.237 61.300 0.035 0.000 1.311 107 I CB -1.121 36.884 38.000 0.009 0.000 1.030 107 I HN 0.340 nan 8.210 nan 0.000 0.398 108 R N -0.594 119.937 120.500 0.053 0.000 2.228 108 R HA -0.291 4.050 4.340 0.000 0.000 0.259 108 R C 2.339 178.685 176.300 0.077 0.000 1.183 108 R CA 2.292 58.421 56.100 0.049 0.000 1.002 108 R CB -0.675 29.660 30.300 0.057 0.000 0.879 108 R HN 0.620 nan 8.270 nan 0.000 0.467 109 Y N 0.617 120.924 120.300 0.011 0.000 2.133 109 Y HA -0.176 4.375 4.550 0.000 0.000 0.287 109 Y C 1.646 177.558 175.900 0.021 0.000 1.134 109 Y CA 1.615 59.725 58.100 0.017 0.000 1.133 109 Y CB -0.452 38.017 38.460 0.016 0.000 0.987 109 Y HN -0.011 nan 8.280 nan 0.000 0.502 110 L N 0.220 121.257 121.223 -0.310 0.000 2.013 110 L HA -0.315 4.026 4.340 0.000 0.000 0.212 110 L C 2.671 179.406 176.870 -0.225 0.000 1.073 110 L CA 2.088 56.719 54.840 -0.350 0.000 0.753 110 L CB -0.965 41.005 42.059 -0.147 0.000 0.890 110 L HN 0.322 nan 8.230 nan 0.000 0.432 111 Q N 0.675 120.400 119.800 -0.125 0.000 1.998 111 Q HA -0.297 4.043 4.340 0.000 0.000 0.209 111 Q C 2.022 178.009 176.000 -0.021 0.000 1.002 111 Q CA 2.353 58.114 55.803 -0.070 0.000 0.858 111 Q CB -0.098 28.608 28.738 -0.052 0.000 0.932 111 Q HN 0.448 nan 8.270 nan 0.000 0.416 112 E N -0.044 120.134 120.200 -0.036 0.000 2.208 112 E HA -0.247 4.103 4.350 0.000 0.000 0.202 112 E C 1.908 178.490 176.600 -0.029 0.000 1.014 112 E CA 1.631 58.031 56.400 -0.001 0.000 0.819 112 E CB -0.233 29.507 29.700 0.066 0.000 0.735 112 E HN 0.498 nan 8.360 nan 0.000 0.469 113 I N -0.440 120.050 120.570 -0.133 0.000 2.206 113 I HA -0.242 3.929 4.170 0.000 0.000 0.239 113 I C 2.189 178.300 176.117 -0.010 0.000 1.078 113 I CA 0.860 62.089 61.300 -0.118 0.000 1.367 113 I CB -0.407 37.447 38.000 -0.244 0.000 1.078 113 I HN 0.104 nan 8.210 nan 0.000 0.413 114 Y N 2.591 122.822 120.300 -0.114 0.000 1.967 114 Y HA -0.467 4.083 4.550 0.000 0.000 0.255 114 Y C 2.255 178.124 175.900 -0.051 0.000 1.197 114 Y CA 2.509 60.564 58.100 -0.074 0.000 1.088 114 Y CB -0.990 37.431 38.460 -0.066 0.000 0.917 114 Y HN 0.239 nan 8.280 nan 0.000 0.497 115 N N -0.801 117.966 118.700 0.112 0.000 2.192 115 N HA -0.256 4.484 4.740 0.000 0.000 0.188 115 N C 2.054 177.530 175.510 -0.056 0.000 1.013 115 N CA 1.191 54.246 53.050 0.009 0.000 0.863 115 N CB -0.379 38.154 38.487 0.077 0.000 0.990 115 N HN 0.423 nan 8.380 nan 0.000 0.430 116 S N 0.904 116.581 115.700 -0.039 0.000 2.355 116 S HA -0.116 4.355 4.470 0.000 0.000 0.222 116 S C 1.551 176.105 174.600 -0.077 0.000 1.031 116 S CA 1.225 59.400 58.200 -0.041 0.000 0.993 116 S CB -0.334 62.852 63.200 -0.023 0.000 0.859 116 S HN 0.315 nan 8.310 nan 0.000 0.453 117 N N 1.399 120.032 118.700 -0.112 0.000 2.004 117 N HA -0.131 4.610 4.740 0.000 0.000 0.196 117 N C 1.753 177.156 175.510 -0.179 0.000 1.064 117 N CA 1.461 54.426 53.050 -0.142 0.000 0.855 117 N CB -0.388 37.994 38.487 -0.175 0.000 1.056 117 N HN 0.388 nan 8.380 nan 0.000 0.423 118 N N 0.881 119.399 118.700 -0.302 0.000 2.139 118 N HA -0.249 4.491 4.740 0.000 0.000 0.199 118 N C 1.690 177.115 175.510 -0.142 0.000 1.003 118 N CA 1.289 54.180 53.050 -0.264 0.000 0.892 118 N CB -0.353 37.930 38.487 -0.341 0.000 1.039 118 N HN 0.350 nan 8.380 nan 0.000 0.461 119 Q N 1.230 120.963 119.800 -0.111 0.000 1.948 119 Q HA -0.099 4.241 4.340 0.000 0.000 0.205 119 Q C 1.982 177.947 176.000 -0.059 0.000 0.992 119 Q CA 1.447 57.210 55.803 -0.066 0.000 0.849 119 Q CB -0.386 28.324 28.738 -0.046 0.000 0.918 119 Q HN 0.437 nan 8.270 nan 0.000 0.421 120 K N 0.400 120.765 120.400 -0.058 0.000 2.089 120 K HA -0.145 4.175 4.320 0.000 0.000 0.210 120 K C 2.032 178.601 176.600 -0.051 0.000 1.048 120 K CA 1.369 57.628 56.287 -0.047 0.000 0.926 120 K CB -0.482 31.991 32.500 -0.044 0.000 0.714 120 K HN 0.322 nan 8.250 nan 0.000 0.448 121 I N 1.250 121.777 120.570 -0.071 0.000 3.294 121 I HA -0.162 4.008 4.170 0.000 0.000 0.287 121 I C 1.547 177.629 176.117 -0.057 0.000 1.328 121 I CA 0.498 61.757 61.300 -0.070 0.000 1.375 121 I CB -0.216 37.725 38.000 -0.098 0.000 1.045 121 I HN -0.070 nan 8.210 nan 0.000 0.522 122 V N -0.394 119.490 119.914 -0.050 0.000 3.137 122 V HA 0.009 4.129 4.120 0.000 0.000 0.236 122 V C 1.912 177.989 176.094 -0.029 0.000 1.260 122 V CA 0.398 62.674 62.300 -0.038 0.000 1.244 122 V CB -0.276 31.524 31.823 -0.038 0.000 1.016 122 V HN 0.284 nan 8.190 nan 0.000 0.477 123 N N 1.121 119.804 118.700 -0.028 0.000 2.037 123 N HA -0.212 4.528 4.740 0.000 0.000 0.196 123 N C 1.724 177.222 175.510 -0.020 0.000 1.034 123 N CA 1.742 54.779 53.050 -0.021 0.000 0.861 123 N CB -0.525 37.950 38.487 -0.020 0.000 1.039 123 N HN 0.303 nan 8.380 nan 0.000 0.427 124 L N 1.922 123.132 121.223 -0.023 0.000 1.956 124 L HA -0.184 4.156 4.340 0.000 0.000 0.216 124 L C 2.000 178.858 176.870 -0.019 0.000 1.073 124 L CA 1.855 56.682 54.840 -0.021 0.000 0.762 124 L CB -0.793 41.252 42.059 -0.024 0.000 0.889 124 L HN 0.088 nan 8.230 nan 0.000 0.433 125 K N -0.947 119.440 120.400 -0.022 0.000 2.189 125 K HA -0.247 4.074 4.320 0.000 0.000 0.207 125 K C 2.024 178.614 176.600 -0.015 0.000 1.046 125 K CA 1.631 57.907 56.287 -0.019 0.000 0.928 125 K CB -0.156 32.331 32.500 -0.022 0.000 0.720 125 K HN 0.401 nan 8.250 nan 0.000 0.458 126 E N 0.822 121.012 120.200 -0.015 0.000 2.014 126 E HA -0.129 4.222 4.350 0.000 0.000 0.190 126 E C 1.859 178.452 176.600 -0.011 0.000 0.980 126 E CA 0.886 57.279 56.400 -0.013 0.000 0.807 126 E CB -0.144 29.549 29.700 -0.012 0.000 0.770 126 E HN 0.154 nan 8.360 nan 0.000 0.451 127 K N 0.608 121.001 120.400 -0.012 0.000 2.097 127 K HA -0.219 4.101 4.320 0.000 0.000 0.214 127 K C 2.132 178.726 176.600 -0.010 0.000 1.052 127 K CA 1.954 58.235 56.287 -0.010 0.000 0.932 127 K CB -0.298 32.195 32.500 -0.011 0.000 0.716 127 K HN -0.046 nan 8.250 nan 0.000 0.455 128 V N 0.744 120.651 119.914 -0.011 0.000 2.287 128 V HA -0.310 3.810 4.120 0.000 0.000 0.248 128 V C 2.378 178.466 176.094 -0.009 0.000 1.053 128 V CA 2.144 64.438 62.300 -0.010 0.000 1.027 128 V CB -0.715 31.101 31.823 -0.011 0.000 0.646 128 V HN 0.595 nan 8.190 nan 0.000 0.447 129 A N -1.377 121.438 122.820 -0.009 0.000 1.978 129 A HA -0.308 4.013 4.320 0.000 0.000 0.220 129 A C 2.098 179.678 177.584 -0.007 0.000 1.170 129 A CA 1.956 53.988 52.037 -0.008 0.000 0.636 129 A CB -0.506 18.489 19.000 -0.008 0.000 0.810 129 A HN 0.658 nan 8.150 nan 0.000 0.448 130 Q N -1.498 118.297 119.800 -0.008 0.000 2.291 130 Q HA -0.108 4.232 4.340 0.000 0.000 0.206 130 Q C 1.891 177.887 176.000 -0.007 0.000 0.976 130 Q CA 1.213 57.012 55.803 -0.007 0.000 0.875 130 Q CB -0.155 28.578 28.738 -0.007 0.000 0.927 130 Q HN 0.631 nan 8.270 nan 0.000 0.450 131 L N 0.260 121.479 121.223 -0.007 0.000 2.200 131 L HA -0.038 4.302 4.340 0.000 0.000 0.200 131 L C 2.142 179.008 176.870 -0.006 0.000 1.072 131 L CA 1.569 56.405 54.840 -0.007 0.000 0.787 131 L CB -0.277 41.778 42.059 -0.007 0.000 0.957 131 L HN 0.087 nan 8.230 nan 0.000 0.459 132 E N -0.150 120.046 120.200 -0.006 0.000 2.273 132 E HA -0.273 4.077 4.350 0.000 0.000 0.198 132 E C 1.900 178.496 176.600 -0.006 0.000 1.002 132 E CA 1.178 57.575 56.400 -0.006 0.000 0.828 132 E CB -0.058 29.639 29.700 -0.006 0.000 0.747 132 E HN 0.605 nan 8.360 nan 0.000 0.491 133 A N 0.569 123.386 122.820 -0.006 0.000 1.930 133 A HA -0.188 4.132 4.320 0.000 0.000 0.217 133 A C 2.022 179.602 177.584 -0.006 0.000 1.175 133 A CA 1.460 53.494 52.037 -0.006 0.000 0.627 133 A CB -0.284 18.712 19.000 -0.006 0.000 0.815 133 A HN 0.367 nan 8.150 nan 0.000 0.443 134 Q N -1.318 118.478 119.800 -0.006 0.000 2.212 134 Q HA -0.004 4.336 4.340 0.000 0.000 0.199 134 Q C 0.689 176.685 176.000 -0.006 0.000 0.950 134 Q CA 0.781 56.581 55.803 -0.006 0.000 0.863 134 Q CB -0.059 28.676 28.738 -0.006 0.000 0.944 134 Q HN 0.613 nan 8.270 nan 0.000 0.465 135 C N 2.298 121.595 119.300 -0.005 0.000 2.882 135 C HA 0.197 4.657 4.460 0.000 0.000 0.492 135 C C 1.177 176.165 174.990 -0.005 0.000 1.279 135 C CA -0.346 58.669 59.018 -0.005 0.000 1.551 135 C CB -1.101 26.636 27.740 -0.005 0.000 2.037 135 C HN 0.405 nan 8.230 nan 0.000 0.625 136 Q N 0.108 119.905 119.800 -0.005 0.000 2.631 136 Q HA 0.126 4.466 4.340 0.000 0.000 0.220 136 Q C 0.609 176.607 176.000 -0.005 0.000 0.819 136 Q CA 0.276 56.077 55.803 -0.004 0.000 0.914 136 Q CB -0.232 28.503 28.738 -0.005 0.000 1.248 136 Q HN 0.564 nan 8.270 nan 0.000 0.629 137 E N 3.204 123.401 120.200 -0.005 0.000 2.508 137 E HA -0.004 4.346 4.350 0.000 0.000 0.266 137 E C -1.638 174.959 176.600 -0.005 0.000 1.010 137 E CA -0.389 56.008 56.400 -0.006 0.000 0.955 137 E CB 0.000 29.696 29.700 -0.007 0.000 0.946 137 E HN 0.196 nan 8.360 nan 0.000 0.454 138 P HA 0.115 nan 4.420 nan 0.000 0.341 138 P C -0.139 177.157 177.300 -0.006 0.000 1.407 138 P CA -0.278 62.819 63.100 -0.005 0.000 0.837 138 P CB 0.465 32.162 31.700 -0.004 0.000 2.024 139 C N -1.521 117.776 119.300 -0.006 0.000 2.397 139 C HA 0.487 4.948 4.460 0.000 0.000 0.343 139 C C 0.460 175.444 174.990 -0.009 0.000 1.188 139 C CA -0.364 58.649 59.018 -0.007 0.000 1.992 139 C CB 0.552 28.287 27.740 -0.007 0.000 2.358 139 C HN 0.370 nan 8.230 nan 0.000 0.518 140 K N 2.035 122.428 120.400 -0.011 0.000 2.312 140 K HA 0.218 4.538 4.320 0.000 0.000 0.287 140 K C -0.385 176.207 176.600 -0.015 0.000 1.062 140 K CA 0.357 56.636 56.287 -0.014 0.000 0.934 140 K CB 0.092 32.583 32.500 -0.015 0.000 1.027 140 K HN 0.651 nan 8.250 nan 0.000 0.478 141 D N 2.379 122.770 120.400 -0.016 0.000 2.225 141 D HA 0.047 4.687 4.640 0.000 0.000 0.248 141 D C 0.577 176.864 176.300 -0.022 0.000 1.096 141 D CA -0.101 53.890 54.000 -0.016 0.000 0.863 141 D CB 1.445 42.236 40.800 -0.014 0.000 1.156 141 D HN 0.699 nan 8.370 nan 0.000 0.450 142 T N -0.100 114.442 114.554 -0.019 0.000 2.915 142 T HA -0.062 4.289 4.350 0.000 0.000 0.269 142 T C 1.268 175.954 174.700 -0.023 0.000 1.071 142 T CA 0.574 62.662 62.100 -0.020 0.000 1.132 142 T CB -0.419 68.441 68.868 -0.014 0.000 0.878 142 T HN 0.250 nan 8.240 nan 0.000 0.479 143 V N 0.009 119.910 119.914 -0.022 0.000 2.555 143 V HA 0.578 4.698 4.120 0.000 0.000 0.286 143 V C -0.606 175.460 176.094 -0.046 0.000 1.044 143 V CA -0.864 61.422 62.300 -0.024 0.000 1.026 143 V CB 0.559 32.372 31.823 -0.017 0.000 0.981 143 V HN 0.502 nan 8.190 nan 0.000 0.480 144 Q N 3.667 123.425 119.800 -0.069 0.000 2.511 144 Q HA 0.671 5.011 4.340 0.000 0.000 0.289 144 Q C -1.467 174.436 176.000 -0.163 0.000 1.021 144 Q CA -0.893 54.839 55.803 -0.118 0.000 0.785 144 Q CB 3.153 31.799 28.738 -0.153 0.000 1.472 144 Q HN 0.832 nan 8.270 nan 0.000 0.411 145 I N 1.751 122.200 120.570 -0.203 0.000 2.410 145 I HA 0.281 4.451 4.170 0.000 0.000 0.286 145 I C -0.847 175.084 176.117 -0.310 0.000 1.009 145 I CA -0.786 60.370 61.300 -0.240 0.000 1.111 145 I CB 1.099 38.949 38.000 -0.251 0.000 1.262 145 I HN 0.557 nan 8.210 nan 0.000 0.443 146 H N 3.768 122.535 119.070 -0.504 0.000 3.038 146 H HA -0.042 4.514 4.556 0.000 0.000 0.338 146 H C 0.326 175.443 175.328 -0.352 0.000 1.041 146 H CA 0.432 56.162 56.048 -0.531 0.000 1.394 146 H CB 0.450 29.581 29.762 -1.052 0.000 1.357 146 H HN 0.551 nan 8.280 nan 0.000 0.600 147 D N 1.657 121.995 120.400 -0.103 0.000 2.178 147 D HA -0.028 4.613 4.640 0.000 0.000 0.202 147 D C 0.395 176.711 176.300 0.028 0.000 0.974 147 D CA 0.618 54.605 54.000 -0.022 0.000 0.841 147 D CB 0.095 40.886 40.800 -0.015 0.000 0.953 147 D HN 0.456 nan 8.370 nan 0.000 0.478 148 I N 1.095 121.690 120.570 0.042 0.000 2.813 148 I HA -0.012 4.159 4.170 0.000 0.000 0.287 148 I C 0.520 176.728 176.117 0.151 0.000 1.196 148 I CA 0.520 61.881 61.300 0.102 0.000 1.421 148 I CB 0.635 38.726 38.000 0.151 0.000 1.365 148 I HN -0.030 nan 8.210 nan 0.000 0.591 149 T N 2.672 117.298 114.554 0.120 0.000 2.831 149 T HA 0.839 5.189 4.350 0.000 0.000 0.287 149 T C -0.070 174.673 174.700 0.072 0.000 1.070 149 T CA -0.595 61.575 62.100 0.118 0.000 1.010 149 T CB 2.126 71.048 68.868 0.089 0.000 1.264 149 T HN 0.987 nan 8.240 nan 0.000 0.532 150 G N -0.188 108.639 108.800 0.045 0.000 2.315 150 G HA2 0.316 4.276 3.960 0.000 0.000 0.294 150 G HA3 0.316 4.276 3.960 0.000 0.000 0.294 150 G C -0.225 174.677 174.900 0.003 0.000 1.300 150 G CA -0.676 44.434 45.100 0.018 0.000 0.843 150 G HN 0.535 nan 8.290 nan 0.000 0.527 151 K N -0.443 119.963 120.400 0.010 0.000 2.007 151 K HA 0.129 4.450 4.320 0.000 0.000 0.206 151 K C 0.564 177.184 176.600 0.033 0.000 1.047 151 K CA 1.961 58.265 56.287 0.028 0.000 0.937 151 K CB -0.100 32.429 32.500 0.048 0.000 0.718 151 K HN 0.703 nan 8.250 nan 0.000 0.438 152 D N -2.613 117.808 120.400 0.035 0.000 2.592 152 D HA 0.159 4.799 4.640 0.000 0.000 0.263 152 D C 0.340 176.621 176.300 -0.031 0.000 1.132 152 D CA -0.817 53.214 54.000 0.050 0.000 0.996 152 D CB 0.710 41.634 40.800 0.206 0.000 1.442 152 D HN -0.173 nan 8.370 nan 0.000 0.486 153 c N -0.693 117.871 118.600 -0.060 0.000 2.413 153 c HA -0.126 4.444 4.570 0.000 0.000 0.277 153 c C 2.418 176.398 174.090 -0.183 0.000 1.265 153 c CA 1.380 57.604 56.329 -0.174 0.000 1.752 153 c CB -1.022 41.376 42.510 -0.187 0.000 1.998 153 c HN 0.760 nan 8.230 nan 0.000 0.489 154 Q N 1.560 121.279 119.800 -0.135 0.000 2.050 154 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 154 Q C 1.632 177.555 176.000 -0.129 0.000 0.980 154 Q CA 2.347 58.051 55.803 -0.164 0.000 0.840 154 Q CB -0.694 27.936 28.738 -0.180 0.000 0.898 154 Q HN 0.659 nan 8.270 nan 0.000 0.424 155 D N -0.577 119.769 120.400 -0.089 0.000 2.149 155 D HA -0.188 4.452 4.640 0.000 0.000 0.194 155 D C 1.739 178.001 176.300 -0.063 0.000 1.001 155 D CA 1.734 55.695 54.000 -0.064 0.000 0.849 155 D CB -0.238 40.542 40.800 -0.033 0.000 0.939 155 D HN 0.442 nan 8.370 nan 0.000 0.449 156 I N 0.232 120.754 120.570 -0.080 0.000 2.179 156 I HA -0.274 3.896 4.170 0.000 0.000 0.242 156 I C 2.513 178.578 176.117 -0.086 0.000 1.088 156 I CA 1.047 62.306 61.300 -0.068 0.000 1.357 156 I CB -0.442 37.482 38.000 -0.127 0.000 1.051 156 I HN 0.065 nan 8.210 nan 0.000 0.409 157 A N 1.329 124.061 122.820 -0.147 0.000 1.892 157 A HA -0.270 4.050 4.320 0.000 0.000 0.218 157 A C 2.064 179.599 177.584 -0.081 0.000 1.188 157 A CA 2.238 54.197 52.037 -0.129 0.000 0.631 157 A CB -0.896 18.010 19.000 -0.158 0.000 0.822 157 A HN 0.471 nan 8.150 nan 0.000 0.447 158 N N 0.177 118.828 118.700 -0.082 0.000 2.061 158 N HA -0.172 4.569 4.740 0.000 0.000 0.193 158 N C 1.412 176.898 175.510 -0.038 0.000 1.030 158 N CA 1.639 54.651 53.050 -0.063 0.000 0.856 158 N CB -0.435 38.013 38.487 -0.066 0.000 1.023 158 N HN 0.568 nan 8.380 nan 0.000 0.424 159 K N 0.020 120.404 120.400 -0.027 0.000 2.585 159 K HA -0.036 4.285 4.320 0.000 0.000 0.194 159 K C 0.977 177.579 176.600 0.004 0.000 1.037 159 K CA 0.659 56.942 56.287 -0.006 0.000 0.964 159 K CB 0.019 32.524 32.500 0.010 0.000 0.787 159 K HN 0.418 nan 8.250 nan 0.000 0.488 160 G N 0.109 108.908 108.800 -0.003 0.000 2.211 160 G HA2 -0.211 3.750 3.960 0.000 0.000 0.201 160 G HA3 -0.211 3.750 3.960 0.000 0.000 0.201 160 G C 0.191 175.106 174.900 0.025 0.000 0.997 160 G CA -0.187 44.917 45.100 0.007 0.000 0.652 160 G HN 0.434 nan 8.290 nan 0.000 0.500 161 A N -0.143 122.701 122.820 0.040 0.000 2.483 161 A HA 0.704 5.024 4.320 0.000 0.000 0.238 161 A C 1.043 178.639 177.584 0.019 0.000 1.070 161 A CA 1.666 53.753 52.037 0.084 0.000 0.770 161 A CB 0.641 19.732 19.000 0.151 0.000 1.008 161 A HN 0.402 nan 8.150 nan 0.000 0.497 162 K N -0.454 119.972 120.400 0.043 0.000 2.504 162 K HA 0.126 4.447 4.320 0.000 0.000 0.203 162 K C 0.177 176.777 176.600 0.001 0.000 1.350 162 K CA 0.558 56.850 56.287 0.009 0.000 0.953 162 K CB 0.469 32.983 32.500 0.024 0.000 1.243 162 K HN 0.838 nan 8.250 nan 0.000 0.534 163 Q N 0.760 120.583 119.800 0.038 0.000 2.256 163 Q HA 0.344 4.684 4.340 0.000 0.000 0.254 163 Q C -0.848 175.110 176.000 -0.071 0.000 0.916 163 Q CA -0.414 55.408 55.803 0.032 0.000 0.932 163 Q CB 1.877 30.709 28.738 0.157 0.000 1.207 163 Q HN -0.036 nan 8.270 nan 0.000 0.426 164 S N 1.251 116.910 115.700 -0.068 0.000 2.510 164 S HA 0.597 5.068 4.470 0.000 0.000 0.279 164 S C 0.192 174.753 174.600 -0.065 0.000 1.284 164 S CA -0.035 58.058 58.200 -0.178 0.000 1.059 164 S CB 0.823 63.962 63.200 -0.102 0.000 0.901 164 S HN 0.814 nan 8.310 nan 0.000 0.491 165 G N 1.736 110.446 108.800 -0.150 0.000 2.450 165 G HA2 0.386 4.346 3.960 0.000 0.000 0.273 165 G HA3 0.386 4.346 3.960 0.000 0.000 0.273 165 G C -1.749 173.306 174.900 0.259 0.000 1.221 165 G CA -0.969 44.244 45.100 0.188 0.000 0.900 165 G HN 0.570 nan 8.290 nan 0.000 0.483 166 L N 0.794 122.202 121.223 0.308 0.000 2.292 166 L HA 0.666 5.007 4.340 0.000 0.000 0.284 166 L C -0.900 176.045 176.870 0.124 0.000 1.065 166 L CA -0.541 54.409 54.840 0.185 0.000 0.806 166 L CB 0.949 43.023 42.059 0.025 0.000 1.175 166 L HN 0.480 nan 8.230 nan 0.000 0.431 167 Y N 1.755 121.920 120.300 -0.225 0.000 2.644 167 Y HA 0.517 5.068 4.550 0.000 0.000 0.338 167 Y C -0.678 175.030 175.900 -0.319 0.000 1.119 167 Y CA -1.059 56.903 58.100 -0.230 0.000 1.060 167 Y CB 1.669 40.031 38.460 -0.164 0.000 1.294 167 Y HN 0.184 nan 8.280 nan 0.000 0.472 168 F N 2.843 122.838 119.950 0.076 0.000 2.426 168 F HA 0.574 5.101 4.527 0.000 0.000 0.348 168 F C -0.064 175.681 175.800 -0.093 0.000 1.124 168 F CA -1.387 56.588 58.000 -0.042 0.000 1.008 168 F CB 1.003 39.986 39.000 -0.028 0.000 1.139 168 F HN 0.247 nan 8.300 nan 0.000 0.452 169 I N 0.587 121.128 120.570 -0.049 0.000 2.493 169 I HA 0.608 4.778 4.170 0.000 0.000 0.298 169 I C -0.792 175.199 176.117 -0.210 0.000 0.998 169 I CA -0.866 60.337 61.300 -0.162 0.000 1.137 169 I CB 2.149 39.977 38.000 -0.287 0.000 1.310 169 I HN 0.488 nan 8.210 nan 0.000 0.445 170 K N 6.026 126.384 120.400 -0.071 0.000 2.592 170 K HA 0.523 4.843 4.320 0.000 0.000 0.212 170 K C -2.695 173.929 176.600 0.039 0.000 1.013 170 K CA -1.659 54.630 56.287 0.002 0.000 1.034 170 K CB 1.252 33.759 32.500 0.011 0.000 1.292 170 K HN 0.412 nan 8.250 nan 0.000 0.521 171 P HA -0.068 nan 4.420 nan 0.000 0.269 171 P C 0.786 178.136 177.300 0.083 0.000 1.215 171 P CA -0.509 62.652 63.100 0.102 0.000 0.780 171 P CB 0.629 32.430 31.700 0.168 0.000 0.898 172 L N 4.063 125.325 121.223 0.064 0.000 2.021 172 L HA -0.246 4.094 4.340 0.000 0.000 0.244 172 L C 1.120 178.017 176.870 0.045 0.000 1.094 172 L CA 1.980 56.849 54.840 0.048 0.000 0.842 172 L CB -1.398 40.686 42.059 0.042 0.000 0.921 172 L HN 0.302 nan 8.230 nan 0.000 0.435 173 K N 0.706 121.127 120.400 0.035 0.000 2.942 173 K HA 0.195 4.515 4.320 0.000 0.000 0.249 173 K C -0.095 176.529 176.600 0.041 0.000 0.911 173 K CA 0.232 56.538 56.287 0.031 0.000 1.100 173 K CB -0.906 31.606 32.500 0.020 0.000 0.952 173 K HN 0.479 nan 8.250 nan 0.000 0.467 174 A N 0.626 123.482 122.820 0.060 0.000 2.355 174 A HA 0.369 4.689 4.320 0.000 0.000 0.324 174 A C 0.139 177.767 177.584 0.075 0.000 1.117 174 A CA -0.992 51.093 52.037 0.079 0.000 0.785 174 A CB 0.824 19.910 19.000 0.143 0.000 1.254 174 A HN 0.081 nan 8.150 nan 0.000 0.453 175 N N 0.595 119.335 118.700 0.066 0.000 2.118 175 N HA -0.030 4.710 4.740 0.000 0.000 0.199 175 N C 0.492 176.040 175.510 0.063 0.000 1.050 175 N CA 0.204 53.285 53.050 0.053 0.000 1.009 175 N CB -0.595 37.916 38.487 0.040 0.000 1.219 175 N HN 0.818 nan 8.380 nan 0.000 0.519 176 Q N 2.630 122.466 119.800 0.060 0.000 2.263 176 Q HA -0.033 4.308 4.340 0.000 0.000 0.270 176 Q C -0.246 175.838 176.000 0.140 0.000 1.104 176 Q CA -0.241 55.598 55.803 0.060 0.000 0.909 176 Q CB 0.323 29.087 28.738 0.042 0.000 1.214 176 Q HN 0.282 nan 8.270 nan 0.000 0.400 177 Q N 2.863 122.718 119.800 0.092 0.000 2.414 177 Q HA 0.113 4.453 4.340 0.000 0.000 0.288 177 Q C -0.950 175.200 176.000 0.250 0.000 1.086 177 Q CA 0.209 56.088 55.803 0.128 0.000 0.943 177 Q CB 0.168 28.869 28.738 -0.061 0.000 1.282 177 Q HN 0.448 nan 8.270 nan 0.000 0.438 178 F N -0.702 119.322 119.950 0.124 0.000 2.603 178 F HA 0.628 5.155 4.527 0.000 0.000 0.317 178 F C -1.362 174.682 175.800 0.407 0.000 1.066 178 F CA -2.050 56.080 58.000 0.216 0.000 0.941 178 F CB 0.533 39.602 39.000 0.115 0.000 1.291 178 F HN 0.532 nan 8.300 nan 0.000 0.472 179 L N 3.060 124.562 121.223 0.465 0.000 2.418 179 L HA 0.802 5.142 4.340 0.000 0.000 0.265 179 L C -0.367 176.516 176.870 0.022 0.000 1.143 179 L CA -0.340 54.547 54.840 0.079 0.000 0.809 179 L CB 1.368 43.374 42.059 -0.087 0.000 1.124 179 L HN 0.910 nan 8.230 nan 0.000 0.456 180 V N 1.689 121.555 119.914 -0.081 0.000 3.226 180 V HA 0.468 4.588 4.120 0.000 0.000 0.304 180 V C -1.754 174.335 176.094 -0.008 0.000 1.336 180 V CA -1.010 61.270 62.300 -0.032 0.000 1.066 180 V CB 1.389 33.193 31.823 -0.032 0.000 1.087 180 V HN 0.753 nan 8.190 nan 0.000 0.451 181 Y N 1.410 121.644 120.300 -0.110 0.000 2.369 181 Y HA 0.763 5.313 4.550 0.000 0.000 0.337 181 Y C -0.047 175.828 175.900 -0.042 0.000 0.961 181 Y CA -0.913 57.143 58.100 -0.074 0.000 1.186 181 Y CB 0.712 39.114 38.460 -0.097 0.000 1.139 181 Y HN 0.994 nan 8.280 nan 0.000 0.494 182 c N 5.245 123.423 118.600 -0.703 0.000 2.398 182 c HA 0.424 4.994 4.570 0.000 0.000 0.364 182 c C -0.025 173.514 174.090 -0.917 0.000 1.219 182 c CA -0.638 55.270 56.329 -0.702 0.000 2.312 182 c CB 0.695 42.716 42.510 -0.815 0.000 2.428 182 c HN 0.848 nan 8.230 nan 0.000 0.564 183 E N 2.237 122.162 120.200 -0.457 0.000 2.220 183 E HA 0.578 4.928 4.350 0.000 0.000 0.256 183 E C -1.448 175.103 176.600 -0.081 0.000 0.881 183 E CA -0.227 56.027 56.400 -0.243 0.000 0.766 183 E CB 0.698 30.390 29.700 -0.014 0.000 1.187 183 E HN 0.640 nan 8.360 nan 0.000 0.419 184 I N 4.151 124.652 120.570 -0.115 0.000 2.406 184 I HA 0.250 4.420 4.170 0.000 0.000 0.290 184 I C -0.333 175.775 176.117 -0.016 0.000 0.999 184 I CA -1.080 60.173 61.300 -0.078 0.000 1.124 184 I CB 1.504 39.415 38.000 -0.148 0.000 1.289 184 I HN 0.531 nan 8.210 nan 0.000 0.441 185 D N 4.099 124.510 120.400 0.018 0.000 2.340 185 D HA 0.256 4.897 4.640 0.000 0.000 0.251 185 D C 1.302 177.600 176.300 -0.004 0.000 1.080 185 D CA -0.675 53.339 54.000 0.023 0.000 0.971 185 D CB 1.182 42.017 40.800 0.058 0.000 1.137 185 D HN 0.565 nan 8.370 nan 0.000 0.475 186 G N -0.347 108.452 108.800 -0.002 0.000 2.475 186 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 186 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 186 G C 1.295 176.186 174.900 -0.016 0.000 1.125 186 G CA 0.967 46.062 45.100 -0.009 0.000 0.755 186 G HN 0.479 nan 8.290 nan 0.000 0.565 187 S N -0.026 115.664 115.700 -0.016 0.000 2.419 187 S HA 0.216 4.686 4.470 0.000 0.000 0.233 187 S C 1.850 176.424 174.600 -0.043 0.000 1.016 187 S CA 1.206 59.390 58.200 -0.027 0.000 0.974 187 S CB -0.170 63.016 63.200 -0.023 0.000 0.786 187 S HN 1.499 nan 8.310 nan 0.000 0.492 188 G N 1.545 110.316 108.800 -0.048 0.000 2.135 188 G HA2 -0.192 3.768 3.960 0.000 0.000 0.183 188 G HA3 -0.192 3.768 3.960 0.000 0.000 0.183 188 G C -0.459 174.377 174.900 -0.107 0.000 1.004 188 G CA -0.554 44.504 45.100 -0.070 0.000 0.677 188 G HN 0.523 nan 8.290 nan 0.000 0.512 189 N N 0.225 118.858 118.700 -0.112 0.000 2.479 189 N HA 0.525 5.265 4.740 0.000 0.000 0.285 189 N C 0.488 175.860 175.510 -0.230 0.000 1.075 189 N CA 0.137 53.064 53.050 -0.205 0.000 0.967 189 N CB 1.272 39.629 38.487 -0.218 0.000 1.137 189 N HN 0.318 nan 8.380 nan 0.000 0.472 190 G N 2.006 110.616 108.800 -0.315 0.000 2.800 190 G HA2 0.203 4.163 3.960 0.000 0.000 0.340 190 G HA3 0.203 4.163 3.960 0.000 0.000 0.340 190 G C -1.014 173.715 174.900 -0.285 0.000 1.089 190 G CA -0.542 44.396 45.100 -0.269 0.000 1.144 190 G HN 0.545 nan 8.290 nan 0.000 0.461 191 W N 1.432 122.648 121.300 -0.139 0.000 2.266 191 W HA 0.445 5.106 4.660 0.000 0.000 0.317 191 W C 0.804 177.247 176.519 -0.126 0.000 1.310 191 W CA -0.189 57.094 57.345 -0.103 0.000 1.207 191 W CB 1.709 31.108 29.460 -0.103 0.000 1.199 191 W HN 0.325 nan 8.180 nan 0.000 0.544 192 T N 3.612 118.286 114.554 0.201 0.000 2.791 192 T HA 0.482 4.832 4.350 0.000 0.000 0.288 192 T C -0.900 173.910 174.700 0.183 0.000 0.999 192 T CA -0.627 61.543 62.100 0.118 0.000 0.952 192 T CB 0.204 69.122 68.868 0.084 0.000 0.938 192 T HN 0.141 nan 8.240 nan 0.000 0.444 193 V N 7.740 127.770 119.914 0.194 0.000 2.465 193 V HA 0.372 4.492 4.120 0.000 0.000 0.279 193 V C 0.677 176.925 176.094 0.256 0.000 1.045 193 V CA -0.469 61.934 62.300 0.172 0.000 0.938 193 V CB 0.537 32.565 31.823 0.341 0.000 0.986 193 V HN 0.957 nan 8.190 nan 0.000 0.467 194 F N 1.155 121.140 119.950 0.058 0.000 2.682 194 F HA 0.542 5.069 4.527 0.000 0.000 0.308 194 F C 0.309 175.859 175.800 -0.418 0.000 1.093 194 F CA -0.321 57.621 58.000 -0.096 0.000 1.244 194 F CB 0.266 39.128 39.000 -0.229 0.000 1.052 194 F HN 0.452 nan 8.300 nan 0.000 0.573 195 Q N 1.856 121.322 119.800 -0.558 0.000 2.378 195 Q HA 0.384 4.725 4.340 0.000 0.000 0.262 195 Q C -2.108 173.528 176.000 -0.606 0.000 0.978 195 Q CA -0.339 55.156 55.803 -0.514 0.000 0.918 195 Q CB 2.592 31.408 28.738 0.129 0.000 1.415 195 Q HN 0.307 nan 8.270 nan 0.000 0.409 196 K N 2.497 122.502 120.400 -0.658 0.000 2.553 196 K HA 0.570 4.890 4.320 0.000 0.000 0.250 196 K C -1.560 174.962 176.600 -0.130 0.000 0.953 196 K CA -0.407 55.666 56.287 -0.356 0.000 0.800 196 K CB 1.151 33.471 32.500 -0.299 0.000 1.243 196 K HN 0.456 nan 8.250 nan 0.000 0.435 197 R N 3.700 124.146 120.500 -0.090 0.000 2.740 197 R HA 0.580 4.920 4.340 0.000 0.000 0.282 197 R C -0.251 176.078 176.300 0.049 0.000 0.969 197 R CA -0.817 55.282 56.100 -0.002 0.000 0.918 197 R CB 1.145 31.401 30.300 -0.073 0.000 1.175 197 R HN 0.657 nan 8.270 nan 0.000 0.464 198 L N -1.883 119.435 121.223 0.158 0.000 5.022 198 L HA 0.300 4.641 4.340 0.000 0.000 0.506 198 L C 0.053 176.932 176.870 0.014 0.000 0.878 198 L CA 0.350 55.246 54.840 0.093 0.000 1.998 198 L CB -0.193 41.853 42.059 -0.021 0.000 1.806 198 L HN 0.596 nan 8.230 nan 0.000 0.606 199 D N -0.925 119.305 120.400 -0.282 0.000 2.319 199 D HA 0.333 4.973 4.640 0.000 0.000 0.406 199 D C 1.284 176.868 176.300 -1.193 0.000 1.087 199 D CA 0.634 54.260 54.000 -0.624 0.000 0.945 199 D CB 0.017 40.663 40.800 -0.256 0.000 1.430 199 D HN 0.655 nan 8.370 nan 0.000 0.487 200 G N 0.799 108.908 108.800 -1.152 0.000 2.256 200 G HA2 -0.274 3.686 3.960 0.000 0.000 0.272 200 G HA3 -0.274 3.686 3.960 0.000 0.000 0.272 200 G C 0.987 175.747 174.900 -0.234 0.000 1.076 200 G CA 0.904 45.607 45.100 -0.663 0.000 0.882 200 G HN 0.906 nan 8.290 nan 0.000 0.497 201 S N -2.348 113.280 115.700 -0.120 0.000 2.425 201 S HA 0.379 4.849 4.470 0.000 0.000 0.225 201 S C 1.054 175.681 174.600 0.045 0.000 1.024 201 S CA 0.950 59.126 58.200 -0.041 0.000 0.951 201 S CB 0.525 63.707 63.200 -0.030 0.000 0.796 201 S HN 0.933 nan 8.310 nan 0.000 0.498 202 V N 2.544 122.546 119.914 0.147 0.000 2.617 202 V HA 0.413 4.533 4.120 0.000 0.000 0.298 202 V C -0.450 175.774 176.094 0.216 0.000 1.048 202 V CA -0.846 61.566 62.300 0.186 0.000 0.964 202 V CB 1.405 33.376 31.823 0.247 0.000 1.004 202 V HN 0.337 nan 8.190 nan 0.000 0.466 203 D N 1.836 122.278 120.400 0.070 0.000 2.393 203 D HA 0.263 4.904 4.640 0.000 0.000 0.232 203 D C 0.273 176.544 176.300 -0.048 0.000 1.192 203 D CA -0.080 53.941 54.000 0.034 0.000 0.882 203 D CB 0.352 41.119 40.800 -0.054 0.000 1.038 203 D HN 0.373 nan 8.370 nan 0.000 0.499 204 F N 2.170 122.145 119.950 0.043 0.000 2.811 204 F HA 0.121 4.648 4.527 0.000 0.000 0.301 204 F C 1.732 177.556 175.800 0.039 0.000 1.151 204 F CA 0.205 58.255 58.000 0.084 0.000 1.412 204 F CB 0.023 39.145 39.000 0.202 0.000 1.113 204 F HN 0.282 nan 8.300 nan 0.000 0.579 205 K N 1.701 122.142 120.400 0.069 0.000 2.737 205 K HA 0.041 4.361 4.320 0.000 0.000 0.251 205 K C 0.005 176.537 176.600 -0.114 0.000 1.280 205 K CA -0.006 56.295 56.287 0.022 0.000 1.219 205 K CB -0.271 32.206 32.500 -0.038 0.000 1.587 205 K HN -0.116 nan 8.250 nan 0.000 0.279 206 K N 1.142 121.479 120.400 -0.105 0.000 2.132 206 K HA 0.142 4.462 4.320 0.000 0.000 0.241 206 K C 0.153 176.870 176.600 0.194 0.000 1.000 206 K CA -0.744 55.399 56.287 -0.239 0.000 0.911 206 K CB 0.938 32.860 32.500 -0.963 0.000 1.093 206 K HN 0.472 nan 8.250 nan 0.000 0.460 207 N N -0.959 117.890 118.700 0.249 0.000 2.405 207 N HA 0.004 4.744 4.740 0.000 0.000 0.269 207 N C 1.080 176.900 175.510 0.516 0.000 1.249 207 N CA -0.529 52.880 53.050 0.598 0.000 0.974 207 N CB 0.329 39.179 38.487 0.604 0.000 1.204 207 N HN 0.692 nan 8.380 nan 0.000 0.565 208 W N 0.806 122.295 121.300 0.315 0.000 2.329 208 W HA -0.218 4.442 4.660 0.000 0.000 0.324 208 W C 1.444 178.091 176.519 0.214 0.000 1.222 208 W CA 1.643 59.132 57.345 0.240 0.000 1.270 208 W CB -0.560 28.976 29.460 0.127 0.000 1.167 208 W HN 0.574 nan 8.180 nan 0.000 0.467 209 I N 1.296 121.990 120.570 0.207 0.000 2.113 209 I HA -0.448 3.722 4.170 0.000 0.000 0.242 209 I C 2.708 178.820 176.117 -0.009 0.000 1.064 209 I CA 2.207 63.553 61.300 0.077 0.000 1.320 209 I CB -1.249 36.858 38.000 0.179 0.000 1.028 209 I HN 0.137 nan 8.210 nan 0.000 0.406 210 Q N -0.047 119.786 119.800 0.055 0.000 2.029 210 Q HA -0.274 4.066 4.340 0.000 0.000 0.209 210 Q C 2.314 178.372 176.000 0.095 0.000 0.999 210 Q CA 2.317 58.138 55.803 0.030 0.000 0.857 210 Q CB -0.485 28.180 28.738 -0.122 0.000 0.926 210 Q HN 0.517 nan 8.270 nan 0.000 0.415 211 Y N 0.840 121.127 120.300 -0.022 0.000 2.403 211 Y HA -0.210 4.340 4.550 0.000 0.000 0.291 211 Y C 2.349 178.084 175.900 -0.275 0.000 1.143 211 Y CA 1.309 59.354 58.100 -0.092 0.000 1.257 211 Y CB -0.048 38.175 38.460 -0.396 0.000 0.984 211 Y HN 0.082 nan 8.280 nan 0.000 0.550 212 K N 0.185 120.409 120.400 -0.294 0.000 1.991 212 K HA -0.161 4.159 4.320 0.000 0.000 0.207 212 K C 1.768 178.263 176.600 -0.175 0.000 1.045 212 K CA 1.616 57.679 56.287 -0.374 0.000 0.937 212 K CB 0.024 32.352 32.500 -0.287 0.000 0.720 212 K HN 0.098 nan 8.250 nan 0.000 0.438 213 E N 0.030 120.188 120.200 -0.069 0.000 2.216 213 E HA 0.060 4.410 4.350 0.000 0.000 0.192 213 E C 0.829 177.424 176.600 -0.008 0.000 0.988 213 E CA 0.906 57.281 56.400 -0.042 0.000 0.834 213 E CB 0.245 29.943 29.700 -0.003 0.000 0.772 213 E HN 0.569 nan 8.360 nan 0.000 0.479 214 G N 0.617 109.476 108.800 0.099 0.000 2.555 214 G HA2 0.050 4.010 3.960 0.000 0.000 0.686 214 G HA3 0.050 4.010 3.960 0.000 0.000 0.686 214 G C -0.657 174.356 174.900 0.188 0.000 1.275 214 G CA -0.483 44.693 45.100 0.126 0.000 0.871 214 G HN 0.179 nan 8.290 nan 0.000 0.603 215 F N -2.372 117.588 119.950 0.017 0.000 2.817 215 F HA 0.885 5.412 4.527 0.000 0.000 0.317 215 F C 0.691 176.471 175.800 -0.033 0.000 1.168 215 F CA -0.027 57.923 58.000 -0.084 0.000 0.911 215 F CB 0.898 39.780 39.000 -0.197 0.000 1.337 215 F HN 2.561 nan 8.300 nan 0.000 0.464 216 G N 0.594 109.452 108.800 0.097 0.000 2.660 216 G HA2 0.248 4.208 3.960 0.000 0.000 0.247 216 G HA3 0.248 4.208 3.960 0.000 0.000 0.247 216 G C -1.968 172.874 174.900 -0.096 0.000 1.328 216 G CA -0.448 44.724 45.100 0.119 0.000 0.884 216 G HN 1.301 nan 8.290 nan 0.000 0.531 217 H N -1.450 117.672 119.070 0.085 0.000 2.731 217 H HA 0.805 5.361 4.556 0.000 0.000 0.368 217 H C 0.106 175.366 175.328 -0.114 0.000 1.168 217 H CA -0.681 55.364 56.048 -0.006 0.000 1.181 217 H CB 1.564 31.328 29.762 0.003 0.000 1.743 217 H HN 0.546 nan 8.280 nan 0.000 0.547 218 L N 1.472 122.653 121.223 -0.071 0.000 2.341 218 L HA 0.569 4.909 4.340 0.000 0.000 0.278 218 L C -0.383 176.421 176.870 -0.110 0.000 1.005 218 L CA -0.726 53.968 54.840 -0.244 0.000 0.818 218 L CB 1.671 43.538 42.059 -0.320 0.000 1.259 218 L HN 0.717 nan 8.230 nan 0.000 0.418 219 S N 1.135 116.751 115.700 -0.139 0.000 2.566 219 S HA 0.606 5.076 4.470 0.000 0.000 0.298 219 S C -2.450 172.130 174.600 -0.034 0.000 1.083 219 S CA -1.442 56.714 58.200 -0.073 0.000 0.978 219 S CB 2.309 65.464 63.200 -0.075 0.000 1.073 219 S HN 0.297 nan 8.310 nan 0.000 0.491 220 P HA 0.002 nan 4.420 nan 0.000 0.220 220 P C 1.567 178.978 177.300 0.185 0.000 1.152 220 P CA 1.268 64.475 63.100 0.178 0.000 0.812 220 P CB -0.259 31.522 31.700 0.135 0.000 0.792 221 T N -4.479 110.108 114.554 0.055 0.000 2.995 221 T HA 0.122 4.472 4.350 0.000 0.000 0.269 221 T C 1.449 176.112 174.700 -0.061 0.000 1.091 221 T CA 0.643 62.761 62.100 0.030 0.000 1.128 221 T CB -1.348 67.518 68.868 -0.002 0.000 0.891 221 T HN 0.232 nan 8.240 nan 0.000 0.492 222 G N 1.762 110.396 108.800 -0.277 0.000 2.326 222 G HA2 -0.200 3.761 3.960 0.000 0.000 0.286 222 G HA3 -0.200 3.761 3.960 0.000 0.000 0.286 222 G C 0.402 175.158 174.900 -0.240 0.000 1.096 222 G CA 0.496 45.243 45.100 -0.589 0.000 1.003 222 G HN 1.183 nan 8.290 nan 0.000 0.503 223 T N -3.177 111.288 114.554 -0.148 0.000 3.288 223 T HA 0.563 4.913 4.350 0.000 0.000 0.293 223 T C 0.420 175.095 174.700 -0.041 0.000 1.008 223 T CA 0.769 62.824 62.100 -0.077 0.000 0.929 223 T CB 1.269 70.103 68.868 -0.057 0.000 1.152 223 T HN 1.154 nan 8.240 nan 0.000 0.517 224 T N 0.856 115.402 114.554 -0.014 0.000 2.893 224 T HA 0.456 4.806 4.350 0.000 0.000 0.291 224 T C -0.900 173.922 174.700 0.204 0.000 1.028 224 T CA -0.549 61.591 62.100 0.066 0.000 0.995 224 T CB 1.798 70.700 68.868 0.057 0.000 1.051 224 T HN 0.312 nan 8.240 nan 0.000 0.470 225 E N 2.387 122.719 120.200 0.219 0.000 2.373 225 E HA 0.583 4.933 4.350 0.000 0.000 0.263 225 E C -0.635 176.237 176.600 0.453 0.000 1.073 225 E CA -0.328 56.248 56.400 0.294 0.000 0.894 225 E CB 0.848 30.739 29.700 0.317 0.000 1.008 225 E HN 0.586 nan 8.360 nan 0.000 0.420 226 F N -1.199 118.891 119.950 0.234 0.000 2.878 226 F HA 0.394 4.922 4.527 0.000 0.000 0.322 226 F C -2.302 173.569 175.800 0.119 0.000 1.154 226 F CA -1.270 56.770 58.000 0.066 0.000 0.896 226 F CB 1.037 40.030 39.000 -0.012 0.000 1.313 226 F HN 0.539 nan 8.300 nan 0.000 0.451 227 W N 5.087 126.203 121.300 -0.306 0.000 2.631 227 W HA 0.386 5.046 4.660 0.000 0.000 0.321 227 W C -0.367 176.109 176.519 -0.070 0.000 1.004 227 W CA -0.911 56.241 57.345 -0.322 0.000 1.291 227 W CB 1.985 30.921 29.460 -0.874 0.000 1.300 227 W HN 0.905 nan 8.180 nan 0.000 0.422 228 L N 5.262 126.323 121.223 -0.271 0.000 2.081 228 L HA 0.071 4.411 4.340 0.000 0.000 0.212 228 L C 0.944 177.661 176.870 -0.255 0.000 1.080 228 L CA 2.860 57.644 54.840 -0.093 0.000 0.754 228 L CB -0.666 41.437 42.059 0.073 0.000 0.893 228 L HN 0.721 nan 8.230 nan 0.000 0.433 229 G N -1.238 107.228 108.800 -0.556 0.000 3.306 229 G HA2 -0.186 3.774 3.960 0.000 0.000 0.672 229 G HA3 -0.186 3.774 3.960 0.000 0.000 0.672 229 G C 0.264 174.976 174.900 -0.314 0.000 1.212 229 G CA -0.012 44.957 45.100 -0.218 0.000 1.150 229 G HN 0.345 nan 8.290 nan 0.000 0.509 230 N N 0.289 118.817 118.700 -0.288 0.000 2.106 230 N HA -0.328 4.413 4.740 0.000 0.000 0.200 230 N C 2.035 177.161 175.510 -0.640 0.000 1.014 230 N CA 2.108 54.715 53.050 -0.739 0.000 0.891 230 N CB -0.064 37.397 38.487 -1.710 0.000 1.069 230 N HN 0.699 nan 8.380 nan 0.000 0.490 231 E N 1.460 121.358 120.200 -0.502 0.000 2.033 231 E HA -0.209 4.142 4.350 0.000 0.000 0.199 231 E C 1.602 178.143 176.600 -0.097 0.000 1.011 231 E CA 1.694 58.060 56.400 -0.058 0.000 0.815 231 E CB -0.052 29.642 29.700 -0.010 0.000 0.755 231 E HN 0.272 nan 8.360 nan 0.000 0.451 232 K N 0.053 120.279 120.400 -0.290 0.000 2.020 232 K HA -0.160 4.161 4.320 0.000 0.000 0.212 232 K C 2.364 178.873 176.600 -0.151 0.000 1.050 232 K CA 1.931 57.944 56.287 -0.456 0.000 0.929 232 K CB -0.480 31.629 32.500 -0.652 0.000 0.714 232 K HN 0.252 nan 8.250 nan 0.000 0.443 233 I N 0.615 121.092 120.570 -0.155 0.000 2.151 233 I HA -0.348 3.823 4.170 0.000 0.000 0.243 233 I C 2.656 178.750 176.117 -0.040 0.000 1.080 233 I CA 1.674 62.900 61.300 -0.123 0.000 1.339 233 I CB -0.721 37.073 38.000 -0.343 0.000 1.039 233 I HN 0.309 nan 8.210 nan 0.000 0.409 234 H N 1.999 121.024 119.070 -0.075 0.000 2.254 234 H HA -0.211 4.345 4.556 0.000 0.000 0.294 234 H C 2.150 177.480 175.328 0.004 0.000 1.071 234 H CA 2.176 58.229 56.048 0.008 0.000 1.228 234 H CB -0.746 29.104 29.762 0.147 0.000 1.358 234 H HN 0.170 nan 8.280 nan 0.000 0.495 235 L N -0.209 120.858 121.223 -0.261 0.000 2.034 235 L HA -0.268 4.072 4.340 0.000 0.000 0.217 235 L C 2.868 179.672 176.870 -0.110 0.000 1.077 235 L CA 1.992 56.682 54.840 -0.249 0.000 0.769 235 L CB -0.690 41.342 42.059 -0.046 0.000 0.890 235 L HN 0.373 nan 8.230 nan 0.000 0.435 236 I N -0.269 120.288 120.570 -0.021 0.000 2.179 236 I HA -0.255 3.915 4.170 0.000 0.000 0.242 236 I C 2.648 178.628 176.117 -0.228 0.000 1.088 236 I CA 1.711 62.989 61.300 -0.037 0.000 1.357 236 I CB -0.562 37.431 38.000 -0.011 0.000 1.051 236 I HN 0.358 nan 8.210 nan 0.000 0.409 237 S N -0.447 115.095 115.700 -0.263 0.000 2.515 237 S HA -0.045 4.425 4.470 0.000 0.000 0.231 237 S C 1.045 175.637 174.600 -0.014 0.000 0.987 237 S CA 0.535 58.580 58.200 -0.260 0.000 0.936 237 S CB -0.851 62.229 63.200 -0.200 0.000 0.766 237 S HN 0.554 nan 8.310 nan 0.000 0.528 238 T N 0.215 114.732 114.554 -0.062 0.000 2.977 238 T HA 0.636 4.987 4.350 0.000 0.000 0.346 238 T C -1.037 173.663 174.700 -0.000 0.000 1.140 238 T CA -0.661 61.422 62.100 -0.028 0.000 1.040 238 T CB 0.800 69.601 68.868 -0.111 0.000 1.046 238 T HN 0.316 nan 8.240 nan 0.000 0.494 239 Q N 1.768 121.618 119.800 0.083 0.000 2.280 239 Q HA 0.432 4.773 4.340 0.000 0.000 0.259 239 Q C 0.097 176.138 176.000 0.069 0.000 0.964 239 Q CA -0.962 54.885 55.803 0.074 0.000 0.844 239 Q CB 2.139 30.941 28.738 0.106 0.000 1.334 239 Q HN 0.949 nan 8.270 nan 0.000 0.423 240 S N 0.713 116.441 115.700 0.046 0.000 3.297 240 S HA -0.312 4.158 4.470 0.000 0.000 0.393 240 S C 0.872 175.497 174.600 0.041 0.000 0.972 240 S CA 0.749 58.971 58.200 0.037 0.000 1.182 240 S CB -1.702 61.514 63.200 0.026 0.000 0.888 240 S HN 1.738 nan 8.310 nan 0.000 0.465 241 A N -1.952 120.902 122.820 0.056 0.000 2.774 241 A HA -0.198 4.123 4.320 0.000 0.000 0.290 241 A C 0.405 178.026 177.584 0.060 0.000 1.484 241 A CA 1.346 53.421 52.037 0.063 0.000 0.863 241 A CB -2.249 16.782 19.000 0.051 0.000 0.989 241 A HN 1.170 nan 8.150 nan 0.000 0.554 242 I N 1.616 122.213 120.570 0.045 0.000 2.556 242 I HA 0.294 4.464 4.170 0.000 0.000 0.284 242 I C -1.051 175.076 176.117 0.017 0.000 1.114 242 I CA -1.781 59.516 61.300 -0.007 0.000 1.418 242 I CB 0.253 38.197 38.000 -0.092 0.000 1.394 242 I HN 0.255 nan 8.210 nan 0.000 0.552 243 P HA 0.173 nan 4.420 nan 0.000 0.280 243 P C -1.215 176.147 177.300 0.104 0.000 1.244 243 P CA -0.025 63.146 63.100 0.118 0.000 0.784 243 P CB 0.645 32.420 31.700 0.125 0.000 0.913 244 Y N 1.160 121.555 120.300 0.157 0.000 2.654 244 Y HA 0.653 5.203 4.550 0.000 0.000 0.328 244 Y C 0.625 176.658 175.900 0.222 0.000 1.174 244 Y CA -0.545 57.671 58.100 0.193 0.000 1.293 244 Y CB 1.325 39.932 38.460 0.244 0.000 1.464 244 Y HN 0.472 nan 8.280 nan 0.000 0.559 245 A N 0.958 124.040 122.820 0.437 0.000 2.455 245 A HA 0.608 4.928 4.320 0.000 0.000 0.300 245 A C -2.175 175.564 177.584 0.260 0.000 1.040 245 A CA -0.600 51.625 52.037 0.313 0.000 0.697 245 A CB 1.124 20.324 19.000 0.333 0.000 1.265 245 A HN 0.619 nan 8.150 nan 0.000 0.407 246 L N 2.103 123.384 121.223 0.098 0.000 2.264 246 L HA 0.694 5.034 4.340 0.000 0.000 0.289 246 L C 0.257 177.132 176.870 0.009 0.000 1.044 246 L CA -0.177 54.569 54.840 -0.157 0.000 0.807 246 L CB 0.842 42.529 42.059 -0.619 0.000 1.192 246 L HN 0.725 nan 8.230 nan 0.000 0.425 247 R N 4.605 125.081 120.500 -0.040 0.000 2.265 247 R HA 0.631 4.971 4.340 0.000 0.000 0.328 247 R C -1.732 174.370 176.300 -0.330 0.000 0.969 247 R CA -0.627 55.355 56.100 -0.197 0.000 0.832 247 R CB 1.278 31.317 30.300 -0.436 0.000 1.139 247 R HN 0.542 nan 8.270 nan 0.000 0.457 248 V N 4.357 124.081 119.914 -0.316 0.000 2.383 248 V HA 0.263 4.383 4.120 0.000 0.000 0.275 248 V C -0.090 175.690 176.094 -0.523 0.000 1.036 248 V CA -0.412 61.624 62.300 -0.440 0.000 0.889 248 V CB 1.256 32.729 31.823 -0.584 0.000 0.985 248 V HN 0.810 nan 8.190 nan 0.000 0.459 249 E N 4.374 124.276 120.200 -0.497 0.000 2.155 249 E HA 0.559 4.910 4.350 0.000 0.000 0.264 249 E C -1.687 174.643 176.600 -0.451 0.000 0.886 249 E CA -0.705 55.410 56.400 -0.475 0.000 0.752 249 E CB 1.402 30.849 29.700 -0.423 0.000 1.133 249 E HN 0.447 nan 8.360 nan 0.000 0.414 250 L N 3.389 124.299 121.223 -0.522 0.000 2.334 250 L HA 0.476 4.816 4.340 0.000 0.000 0.273 250 L C -0.371 176.317 176.870 -0.302 0.000 1.013 250 L CA -0.395 54.187 54.840 -0.431 0.000 0.816 250 L CB 1.735 43.457 42.059 -0.561 0.000 1.278 250 L HN 0.570 nan 8.230 nan 0.000 0.431 251 E N 1.505 121.631 120.200 -0.123 0.000 2.260 251 E HA 0.283 4.634 4.350 0.000 0.000 0.266 251 E C -1.387 175.251 176.600 0.064 0.000 0.887 251 E CA -0.661 55.727 56.400 -0.020 0.000 0.777 251 E CB 1.533 31.173 29.700 -0.100 0.000 1.205 251 E HN 0.705 nan 8.360 nan 0.000 0.414 252 D N 2.218 122.757 120.400 0.232 0.000 2.447 252 D HA 0.006 4.646 4.640 0.000 0.000 0.265 252 D C -0.115 176.267 176.300 0.136 0.000 1.250 252 D CA -0.300 53.856 54.000 0.261 0.000 1.046 252 D CB 0.311 41.205 40.800 0.156 0.000 1.095 252 D HN 0.441 nan 8.370 nan 0.000 0.555 253 W N -0.327 121.125 121.300 0.252 0.000 2.666 253 W HA 0.375 5.035 4.660 0.000 0.000 0.445 253 W C 0.226 176.813 176.519 0.115 0.000 0.693 253 W CA -0.521 56.909 57.345 0.142 0.000 2.192 253 W CB -0.663 28.839 29.460 0.070 0.000 1.086 253 W HN 0.196 nan 8.180 nan 0.000 0.747 254 N N -0.247 118.586 118.700 0.222 0.000 2.297 254 N HA 0.025 4.766 4.740 0.000 0.000 0.244 254 N C 1.075 176.643 175.510 0.097 0.000 1.412 254 N CA 0.543 53.684 53.050 0.152 0.000 0.837 254 N CB 0.843 39.418 38.487 0.147 0.000 1.336 254 N HN 0.251 nan 8.380 nan 0.000 0.508 255 G N 1.687 110.528 108.800 0.068 0.000 2.244 255 G HA2 -0.367 3.593 3.960 0.000 0.000 0.274 255 G HA3 -0.367 3.593 3.960 0.000 0.000 0.274 255 G C 0.209 175.146 174.900 0.062 0.000 1.002 255 G CA 0.667 45.791 45.100 0.039 0.000 0.740 255 G HN 0.321 nan 8.290 nan 0.000 0.516 256 R N 0.507 121.074 120.500 0.112 0.000 2.349 256 R HA 0.604 4.945 4.340 0.000 0.000 0.299 256 R C 0.729 177.172 176.300 0.238 0.000 1.027 256 R CA 0.417 56.616 56.100 0.166 0.000 0.958 256 R CB 1.118 31.526 30.300 0.180 0.000 1.047 256 R HN 0.362 nan 8.270 nan 0.000 0.468 257 T N -1.481 113.151 114.554 0.131 0.000 2.907 257 T HA 0.790 5.140 4.350 0.000 0.000 0.290 257 T C -0.433 174.140 174.700 -0.212 0.000 1.066 257 T CA -0.859 61.214 62.100 -0.046 0.000 1.012 257 T CB 1.885 70.685 68.868 -0.114 0.000 1.184 257 T HN 0.594 nan 8.240 nan 0.000 0.522 258 S N -0.333 115.050 115.700 -0.529 0.000 2.611 258 S HA 0.820 5.290 4.470 0.000 0.000 0.268 258 S C -0.704 173.532 174.600 -0.607 0.000 1.156 258 S CA -0.560 57.259 58.200 -0.636 0.000 0.817 258 S CB 1.314 63.792 63.200 -1.202 0.000 1.122 258 S HN 1.579 nan 8.310 nan 0.000 0.466 259 T N -2.169 112.099 114.554 -0.478 0.000 2.883 259 T HA 0.894 5.245 4.350 0.000 0.000 0.296 259 T C -0.873 173.624 174.700 -0.338 0.000 1.117 259 T CA -0.610 61.234 62.100 -0.428 0.000 1.006 259 T CB 1.520 70.190 68.868 -0.329 0.000 1.191 259 T HN 1.970 nan 8.240 nan 0.000 0.508 260 A N 1.694 124.322 122.820 -0.320 0.000 2.402 260 A HA 0.674 4.994 4.320 0.000 0.000 0.291 260 A C -1.438 176.001 177.584 -0.242 0.000 1.051 260 A CA -0.785 51.162 52.037 -0.150 0.000 0.716 260 A CB 1.110 20.110 19.000 0.000 0.000 1.223 260 A HN 0.784 nan 8.150 nan 0.000 0.425 261 D N 0.865 120.987 120.400 -0.463 0.000 2.185 261 D HA 0.577 5.218 4.640 0.000 0.000 0.247 261 D C -1.377 174.513 176.300 -0.684 0.000 1.027 261 D CA 0.522 54.277 54.000 -0.408 0.000 0.861 261 D CB 1.245 41.858 40.800 -0.312 0.000 1.202 261 D HN 0.412 nan 8.370 nan 0.000 0.453 262 Y N 0.287 120.473 120.300 -0.190 0.000 2.346 262 Y HA 0.505 5.055 4.550 0.000 0.000 0.332 262 Y C 0.245 176.018 175.900 -0.212 0.000 0.985 262 Y CA -1.020 56.944 58.100 -0.225 0.000 1.112 262 Y CB 1.789 40.139 38.460 -0.182 0.000 1.170 262 Y HN 0.389 nan 8.280 nan 0.000 0.447 263 A N 3.154 125.741 122.820 -0.389 0.000 2.340 263 A HA 0.623 4.944 4.320 0.000 0.000 0.268 263 A C 0.087 177.430 177.584 -0.401 0.000 1.100 263 A CA -0.542 51.059 52.037 -0.728 0.000 0.803 263 A CB 0.129 18.166 19.000 -1.604 0.000 1.043 263 A HN 0.897 nan 8.150 nan 0.000 0.488 264 M N 0.419 119.818 119.600 -0.335 0.000 2.399 264 M HA -0.158 4.322 4.480 0.000 0.000 0.191 264 M C -0.541 175.833 176.300 0.124 0.000 0.732 264 M CA 0.447 55.708 55.300 -0.064 0.000 0.512 264 M CB -2.067 30.481 32.600 -0.087 0.000 1.191 264 M HN 0.650 nan 8.290 nan 0.000 0.894 265 F N 1.580 121.577 119.950 0.078 0.000 2.456 265 F HA 0.587 5.114 4.527 0.000 0.000 0.358 265 F C 0.553 176.415 175.800 0.104 0.000 1.095 265 F CA 0.225 58.300 58.000 0.124 0.000 1.216 265 F CB 0.489 39.591 39.000 0.170 0.000 1.125 265 F HN 0.219 nan 8.300 nan 0.000 0.549 266 K N 3.948 123.889 120.400 -0.766 0.000 2.536 266 K HA 0.682 5.003 4.320 0.000 0.000 0.269 266 K C -1.880 174.279 176.600 -0.736 0.000 0.965 266 K CA -1.095 54.846 56.287 -0.577 0.000 0.860 266 K CB 2.752 35.131 32.500 -0.201 0.000 1.423 266 K HN 0.374 nan 8.250 nan 0.000 0.438 267 V N 1.377 121.074 119.914 -0.362 0.000 2.569 267 V HA 0.367 4.488 4.120 0.000 0.000 0.301 267 V C 0.192 176.345 176.094 0.098 0.000 1.044 267 V CA -0.770 61.446 62.300 -0.140 0.000 0.874 267 V CB 1.732 33.529 31.823 -0.044 0.000 1.002 267 V HN 0.946 nan 8.190 nan 0.000 0.424 268 G N 6.045 114.870 108.800 0.041 0.000 2.664 268 G HA2 0.371 4.331 3.960 0.000 0.000 0.242 268 G HA3 0.371 4.331 3.960 0.000 0.000 0.242 268 G C -2.441 172.213 174.900 -0.410 0.000 1.225 268 G CA -0.726 44.317 45.100 -0.095 0.000 0.849 268 G HN 0.524 nan 8.290 nan 0.000 0.581 269 P HA 0.094 nan 4.420 nan 0.000 0.275 269 P C 0.563 177.449 177.300 -0.690 0.000 1.227 269 P CA -0.198 62.356 63.100 -0.910 0.000 0.781 269 P CB 1.612 32.999 31.700 -0.522 0.000 0.906 270 E N 3.079 122.785 120.200 -0.824 0.000 2.271 270 E HA -0.337 4.013 4.350 0.000 0.000 0.209 270 E C 1.684 178.081 176.600 -0.337 0.000 1.046 270 E CA 2.009 57.950 56.400 -0.765 0.000 0.840 270 E CB -0.365 29.211 29.700 -0.207 0.000 0.738 270 E HN 0.523 nan 8.360 nan 0.000 0.470 271 A N 1.416 124.092 122.820 -0.239 0.000 1.848 271 A HA -0.265 4.055 4.320 0.000 0.000 0.217 271 A C 1.816 179.318 177.584 -0.137 0.000 1.220 271 A CA 1.963 53.915 52.037 -0.142 0.000 0.645 271 A CB -0.905 18.028 19.000 -0.111 0.000 0.842 271 A HN 0.446 nan 8.150 nan 0.000 0.451 272 D N -0.160 120.155 120.400 -0.142 0.000 2.977 272 D HA 0.173 4.814 4.640 0.000 0.000 0.241 272 D C 0.370 176.622 176.300 -0.080 0.000 1.206 272 D CA 0.016 53.960 54.000 -0.093 0.000 0.902 272 D CB -0.463 40.291 40.800 -0.077 0.000 1.131 272 D HN 0.222 nan 8.370 nan 0.000 0.447 273 K N -0.348 119.996 120.400 -0.092 0.000 2.128 273 K HA -0.315 4.005 4.320 0.000 0.000 0.209 273 K C -0.040 176.508 176.600 -0.086 0.000 1.577 273 K CA 1.095 57.401 56.287 0.032 0.000 0.659 273 K CB -1.454 31.139 32.500 0.156 0.000 0.684 273 K HN 0.382 nan 8.250 nan 0.000 0.906 274 Y N 1.180 121.683 120.300 0.340 0.000 2.734 274 Y HA 0.237 4.788 4.550 0.000 0.000 0.278 274 Y C 0.864 176.991 175.900 0.378 0.000 1.108 274 Y CA -0.237 58.023 58.100 0.266 0.000 1.211 274 Y CB 0.405 38.969 38.460 0.174 0.000 1.182 274 Y HN 0.262 nan 8.280 nan 0.000 0.547 275 R N 1.907 122.607 120.500 0.333 0.000 2.560 275 R HA -0.098 4.243 4.340 0.000 0.000 0.296 275 R C -0.544 175.795 176.300 0.066 0.000 0.873 275 R CA 0.136 56.365 56.100 0.215 0.000 1.140 275 R CB 0.004 30.344 30.300 0.067 0.000 0.875 275 R HN 0.370 nan 8.270 nan 0.000 0.419 276 L N 4.659 125.768 121.223 -0.191 0.000 2.289 276 L HA 0.496 4.836 4.340 0.000 0.000 0.285 276 L C -0.657 175.956 176.870 -0.429 0.000 1.049 276 L CA 0.213 54.702 54.840 -0.585 0.000 0.804 276 L CB 1.922 43.028 42.059 -1.588 0.000 1.195 276 L HN 0.775 nan 8.230 nan 0.000 0.428 277 T N 1.862 116.201 114.554 -0.358 0.000 2.916 277 T HA 0.736 5.086 4.350 0.000 0.000 0.305 277 T C -1.001 173.628 174.700 -0.119 0.000 1.119 277 T CA -0.529 61.406 62.100 -0.276 0.000 1.008 277 T CB 1.355 70.108 68.868 -0.193 0.000 1.129 277 T HN 0.785 nan 8.240 nan 0.000 0.480 278 Y N -0.034 120.240 120.300 -0.042 0.000 2.544 278 Y HA 0.842 5.392 4.550 0.000 0.000 0.342 278 Y C 0.882 176.830 175.900 0.079 0.000 1.062 278 Y CA -1.181 56.952 58.100 0.055 0.000 1.023 278 Y CB 0.926 39.507 38.460 0.201 0.000 1.308 278 Y HN 0.774 nan 8.280 nan 0.000 0.457 279 A N 2.352 125.320 122.820 0.247 0.000 1.851 279 A HA 0.173 4.494 4.320 0.000 0.000 0.216 279 A C -0.075 177.789 177.584 0.466 0.000 1.195 279 A CA 2.534 54.705 52.037 0.223 0.000 0.622 279 A CB -0.896 18.137 19.000 0.056 0.000 0.831 279 A HN 1.205 nan 8.150 nan 0.000 0.444 280 Y N -6.058 114.489 120.300 0.411 0.000 2.741 280 Y HA 0.543 5.094 4.550 0.000 0.000 0.339 280 Y C -0.815 175.273 175.900 0.313 0.000 1.226 280 Y CA -2.309 56.043 58.100 0.420 0.000 1.072 280 Y CB 0.116 38.710 38.460 0.222 0.000 1.331 280 Y HN 0.173 nan 8.280 nan 0.000 0.453 281 F N 2.570 122.701 119.950 0.301 0.000 2.471 281 F HA 0.626 5.154 4.527 0.000 0.000 0.365 281 F C 0.901 176.729 175.800 0.046 0.000 1.095 281 F CA 0.079 58.005 58.000 -0.125 0.000 1.174 281 F CB 1.299 40.252 39.000 -0.078 0.000 1.105 281 F HN 0.820 nan 8.300 nan 0.000 0.535 282 A N 4.455 126.838 122.820 -0.729 0.000 1.930 282 A HA 0.506 4.826 4.320 0.000 0.000 0.215 282 A C 1.139 178.361 177.584 -0.603 0.000 1.176 282 A CA 1.042 52.840 52.037 -0.400 0.000 0.632 282 A CB -0.977 17.864 19.000 -0.266 0.000 0.819 282 A HN 1.467 nan 8.150 nan 0.000 0.445 283 G N -4.004 103.960 108.800 -1.393 0.000 2.353 283 G HA2 0.570 4.530 3.960 0.000 0.000 0.308 283 G HA3 0.570 4.530 3.960 0.000 0.000 0.308 283 G C -0.279 174.311 174.900 -0.515 0.000 1.418 283 G CA -0.054 44.556 45.100 -0.817 0.000 0.966 283 G HN 2.041 nan 8.290 nan 0.000 0.638 284 G N -0.361 108.420 108.800 -0.031 0.000 2.306 284 G HA2 0.533 4.494 3.960 0.000 0.000 0.340 284 G HA3 0.533 4.494 3.960 0.000 0.000 0.340 284 G C 0.181 175.136 174.900 0.091 0.000 1.630 284 G CA 0.773 45.871 45.100 -0.002 0.000 0.937 284 G HN 1.544 nan 8.290 nan 0.000 0.693 285 D N 0.286 120.672 120.400 -0.024 0.000 2.350 285 D HA 0.055 4.696 4.640 0.000 0.000 0.216 285 D C 2.114 178.361 176.300 -0.088 0.000 0.968 285 D CA 1.340 55.333 54.000 -0.011 0.000 0.894 285 D CB -0.199 40.590 40.800 -0.018 0.000 0.909 285 D HN 0.894 nan 8.370 nan 0.000 0.520 286 A N 0.520 123.203 122.820 -0.228 0.000 2.121 286 A HA 0.381 4.702 4.320 0.000 0.000 0.218 286 A C 1.431 179.079 177.584 0.106 0.000 1.154 286 A CA 1.007 52.818 52.037 -0.377 0.000 0.679 286 A CB -0.848 17.815 19.000 -0.562 0.000 0.795 286 A HN 0.704 nan 8.150 nan 0.000 0.458 287 G N -0.579 108.310 108.800 0.148 0.000 2.767 287 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 287 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 287 G C -0.657 174.237 174.900 -0.009 0.000 1.213 287 G CA -0.051 45.084 45.100 0.057 0.000 0.803 287 G HN 0.410 nan 8.290 nan 0.000 0.603 288 D N 1.720 121.817 120.400 -0.504 0.000 2.470 288 D HA 0.519 5.159 4.640 0.000 0.000 0.226 288 D C 1.395 177.577 176.300 -0.196 0.000 1.196 288 D CA 0.704 54.416 54.000 -0.479 0.000 0.979 288 D CB 0.529 40.792 40.800 -0.895 0.000 1.059 288 D HN 0.806 nan 8.370 nan 0.000 0.515 289 A N 3.745 126.323 122.820 -0.402 0.000 1.854 289 A HA -0.144 4.176 4.320 0.000 0.000 0.214 289 A C 1.712 179.203 177.584 -0.155 0.000 1.192 289 A CA 0.638 52.248 52.037 -0.711 0.000 0.611 289 A CB -0.646 17.099 19.000 -2.091 0.000 0.832 289 A HN 0.531 nan 8.150 nan 0.000 0.442 290 F N 0.727 120.623 119.950 -0.091 0.000 2.271 290 F HA -0.180 4.348 4.527 0.000 0.000 0.302 290 F C 1.703 177.714 175.800 0.351 0.000 1.063 290 F CA 1.446 59.571 58.000 0.209 0.000 1.362 290 F CB -0.994 38.096 39.000 0.150 0.000 1.060 290 F HN 0.347 nan 8.300 nan 0.000 0.521 291 D N -0.323 120.348 120.400 0.451 0.000 2.352 291 D HA 0.258 4.898 4.640 0.000 0.000 0.232 291 D C 0.902 177.336 176.300 0.223 0.000 1.055 291 D CA 0.958 55.160 54.000 0.335 0.000 0.891 291 D CB -0.204 40.739 40.800 0.238 0.000 0.897 291 D HN 0.298 nan 8.370 nan 0.000 0.529 292 G N -0.310 108.636 108.800 0.243 0.000 2.716 292 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 292 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 292 G C -0.893 174.087 174.900 0.134 0.000 1.337 292 G CA -0.447 44.766 45.100 0.188 0.000 0.829 292 G HN 0.192 nan 8.290 nan 0.000 0.599 293 F N 1.127 120.982 119.950 -0.157 0.000 2.551 293 F HA 0.565 5.093 4.527 0.000 0.000 0.316 293 F C 0.051 175.638 175.800 -0.355 0.000 1.089 293 F CA -1.468 56.300 58.000 -0.385 0.000 0.915 293 F CB 1.918 40.436 39.000 -0.802 0.000 1.186 293 F HN 0.410 nan 8.300 nan 0.000 0.456 294 D N 6.494 126.231 120.400 -1.106 0.000 2.608 294 D HA 0.021 4.662 4.640 0.000 0.000 0.224 294 D C 1.231 177.060 176.300 -0.785 0.000 1.123 294 D CA 0.409 53.982 54.000 -0.712 0.000 1.030 294 D CB -0.079 40.394 40.800 -0.546 0.000 1.093 294 D HN 0.450 nan 8.370 nan 0.000 0.497 295 F N 1.022 120.806 119.950 -0.278 0.000 2.115 295 F HA -0.166 4.361 4.527 0.000 0.000 0.300 295 F C 2.423 178.199 175.800 -0.041 0.000 1.092 295 F CA 1.651 59.644 58.000 -0.011 0.000 1.245 295 F CB -0.184 38.869 39.000 0.089 0.000 0.995 295 F HN 0.493 nan 8.300 nan 0.000 0.481 296 G N -1.176 107.692 108.800 0.114 0.000 2.179 296 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 296 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 296 G C 0.747 175.703 174.900 0.094 0.000 0.990 296 G CA 0.368 45.510 45.100 0.071 0.000 0.646 296 G HN 0.333 nan 8.290 nan 0.000 0.517 297 D N 0.433 120.905 120.400 0.120 0.000 2.333 297 D HA 0.193 4.834 4.640 0.000 0.000 0.208 297 D C 0.545 176.894 176.300 0.083 0.000 0.984 297 D CA 1.078 55.133 54.000 0.091 0.000 0.873 297 D CB 0.746 41.591 40.800 0.075 0.000 0.935 297 D HN 0.548 nan 8.370 nan 0.000 0.521 298 D N -1.576 118.883 120.400 0.097 0.000 2.734 298 D HA 0.038 4.678 4.640 0.000 0.000 0.224 298 D C -2.323 174.041 176.300 0.107 0.000 1.222 298 D CA -1.259 52.800 54.000 0.099 0.000 0.761 298 D CB 2.393 43.264 40.800 0.119 0.000 1.569 298 D HN -0.350 nan 8.370 nan 0.000 0.477 299 P HA -0.177 nan 4.420 nan 0.000 0.215 299 P C 1.507 178.868 177.300 0.101 0.000 1.157 299 P CA 1.904 65.043 63.100 0.064 0.000 0.874 299 P CB 0.081 31.805 31.700 0.040 0.000 0.790 300 S N -1.070 114.727 115.700 0.161 0.000 2.440 300 S HA -0.247 4.223 4.470 0.000 0.000 0.240 300 S C 1.573 176.359 174.600 0.310 0.000 1.014 300 S CA 1.529 59.871 58.200 0.237 0.000 0.980 300 S CB -1.437 62.031 63.200 0.447 0.000 0.775 300 S HN 0.101 nan 8.310 nan 0.000 0.499 301 D N 2.396 122.970 120.400 0.289 0.000 2.205 301 D HA -0.225 4.415 4.640 0.000 0.000 0.190 301 D C 1.794 178.250 176.300 0.260 0.000 1.002 301 D CA 1.927 56.113 54.000 0.310 0.000 0.848 301 D CB -0.614 40.371 40.800 0.309 0.000 0.975 301 D HN 0.593 nan 8.370 nan 0.000 0.449 302 K N -0.276 120.211 120.400 0.147 0.000 2.059 302 K HA -0.228 4.093 4.320 0.000 0.000 0.212 302 K C 2.251 178.932 176.600 0.134 0.000 1.050 302 K CA 1.321 57.664 56.287 0.092 0.000 0.927 302 K CB -0.391 32.118 32.500 0.015 0.000 0.714 302 K HN 0.099 nan 8.250 nan 0.000 0.447 303 F N 0.498 120.418 119.950 -0.049 0.000 2.134 303 F HA -0.104 4.423 4.527 0.000 0.000 0.299 303 F C 1.496 177.207 175.800 -0.148 0.000 1.097 303 F CA 1.232 59.137 58.000 -0.159 0.000 1.264 303 F CB -0.354 38.442 39.000 -0.340 0.000 1.001 303 F HN -0.024 nan 8.300 nan 0.000 0.479 304 F N 0.423 120.247 119.950 -0.209 0.000 2.661 304 F HA 0.035 4.563 4.527 0.000 0.000 0.298 304 F C 2.193 177.865 175.800 -0.214 0.000 1.137 304 F CA 1.226 59.025 58.000 -0.334 0.000 1.454 304 F CB -1.051 37.864 39.000 -0.141 0.000 1.103 304 F HN 0.078 nan 8.300 nan 0.000 0.577 305 T N -3.360 111.251 114.554 0.095 0.000 3.176 305 T HA 0.189 4.539 4.350 0.000 0.000 0.263 305 T C 0.639 175.374 174.700 0.058 0.000 1.021 305 T CA -0.052 62.121 62.100 0.122 0.000 0.905 305 T CB -0.677 68.437 68.868 0.410 0.000 1.057 305 T HN 0.070 nan 8.240 nan 0.000 0.558 306 S N 0.576 116.261 115.700 -0.026 0.000 2.601 306 S HA 0.383 4.854 4.470 0.000 0.000 0.271 306 S C 0.212 174.750 174.600 -0.103 0.000 1.305 306 S CA -0.454 57.791 58.200 0.076 0.000 1.022 306 S CB 0.845 64.080 63.200 0.059 0.000 0.940 306 S HN 0.436 nan 8.310 nan 0.000 0.525 307 H N -0.318 118.823 119.070 0.119 0.000 3.058 307 H HA 0.387 4.943 4.556 0.000 0.000 0.258 307 H C 0.205 175.409 175.328 -0.206 0.000 1.015 307 H CA -0.238 55.789 56.048 -0.035 0.000 1.210 307 H CB -0.038 29.640 29.762 -0.140 0.000 1.481 307 H HN 0.535 nan 8.280 nan 0.000 0.492 308 N N 1.044 119.707 118.700 -0.062 0.000 2.454 308 N HA 0.099 4.839 4.740 0.000 0.000 0.260 308 N C 1.225 176.580 175.510 -0.258 0.000 1.218 308 N CA 1.448 54.268 53.050 -0.383 0.000 0.904 308 N CB 0.533 38.568 38.487 -0.754 0.000 1.065 308 N HN 0.673 nan 8.380 nan 0.000 0.462 309 G N 2.346 110.985 108.800 -0.269 0.000 2.176 309 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 309 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 309 G C 0.221 175.073 174.900 -0.080 0.000 0.979 309 G CA 0.155 45.163 45.100 -0.154 0.000 0.641 309 G HN 0.498 nan 8.290 nan 0.000 0.530 310 M N 0.672 120.229 119.600 -0.072 0.000 2.255 310 M HA 0.395 4.875 4.480 0.000 0.000 0.336 310 M C 0.841 177.247 176.300 0.176 0.000 1.135 310 M CA -0.068 55.255 55.300 0.038 0.000 1.145 310 M CB 0.639 33.277 32.600 0.064 0.000 1.473 310 M HN 0.309 nan 8.290 nan 0.000 0.462 311 Q N 0.425 120.352 119.800 0.211 0.000 2.214 311 Q HA 0.424 4.764 4.340 0.000 0.000 0.251 311 Q C -0.971 175.271 176.000 0.402 0.000 0.936 311 Q CA -0.555 55.438 55.803 0.317 0.000 0.894 311 Q CB 1.538 30.391 28.738 0.191 0.000 1.252 311 Q HN 0.506 nan 8.270 nan 0.000 0.448 312 F N 0.853 120.991 119.950 0.314 0.000 2.459 312 F HA 0.135 4.663 4.527 0.000 0.000 0.346 312 F C -0.302 175.602 175.800 0.173 0.000 1.128 312 F CA 0.488 58.493 58.000 0.009 0.000 1.268 312 F CB 0.809 39.738 39.000 -0.118 0.000 1.161 312 F HN 0.346 nan 8.300 nan 0.000 0.583 313 S N 1.862 117.435 115.700 -0.212 0.000 2.541 313 S HA 0.644 5.114 4.470 0.000 0.000 0.280 313 S C -0.869 173.762 174.600 0.052 0.000 1.112 313 S CA -0.833 57.414 58.200 0.079 0.000 0.925 313 S CB 1.868 65.069 63.200 0.002 0.000 1.067 313 S HN 0.762 nan 8.310 nan 0.000 0.479 314 T N -0.699 114.036 114.554 0.302 0.000 2.903 314 T HA 0.446 4.797 4.350 0.000 0.000 0.299 314 T C 1.099 175.993 174.700 0.323 0.000 1.093 314 T CA -1.097 61.219 62.100 0.360 0.000 1.002 314 T CB 0.934 70.144 68.868 0.570 0.000 1.127 314 T HN 0.833 nan 8.240 nan 0.000 0.488 315 W N 2.905 124.289 121.300 0.141 0.000 2.292 315 W HA -0.226 4.435 4.660 0.000 0.000 0.304 315 W C 0.451 177.032 176.519 0.103 0.000 1.228 315 W CA 2.256 59.668 57.345 0.111 0.000 1.241 315 W CB -1.254 28.269 29.460 0.105 0.000 1.142 315 W HN 0.807 nan 8.180 nan 0.000 0.520 316 D N -0.135 119.768 120.400 -0.828 0.000 2.325 316 D HA -0.009 4.631 4.640 0.000 0.000 0.225 316 D C -0.344 175.750 176.300 -0.344 0.000 1.096 316 D CA 0.055 53.557 54.000 -0.831 0.000 0.844 316 D CB -1.016 39.229 40.800 -0.925 0.000 0.925 316 D HN 0.322 nan 8.370 nan 0.000 0.513 317 N N 0.644 119.244 118.700 -0.166 0.000 2.732 317 N HA 0.001 4.741 4.740 0.000 0.000 0.230 317 N C -1.586 173.872 175.510 -0.086 0.000 1.487 317 N CA -0.374 52.548 53.050 -0.213 0.000 0.765 317 N CB 0.549 38.798 38.487 -0.397 0.000 1.384 317 N HN -0.099 nan 8.380 nan 0.000 0.530 318 D N 0.758 121.115 120.400 -0.072 0.000 2.412 318 D HA 0.056 4.697 4.640 0.000 0.000 0.257 318 D C -0.341 175.945 176.300 -0.024 0.000 1.217 318 D CA 0.662 54.652 54.000 -0.015 0.000 0.897 318 D CB 0.563 41.355 40.800 -0.013 0.000 1.132 318 D HN 0.499 nan 8.370 nan 0.000 0.493 319 N N 1.930 120.640 118.700 0.017 0.000 2.307 319 N HA 0.091 4.832 4.740 0.000 0.000 0.248 319 N C -1.361 174.174 175.510 0.042 0.000 1.322 319 N CA -0.548 52.514 53.050 0.021 0.000 0.861 319 N CB 0.636 39.151 38.487 0.045 0.000 1.303 319 N HN 0.419 nan 8.380 nan 0.000 0.498 320 D N -0.501 119.927 120.400 0.047 0.000 2.313 320 D HA 0.150 4.790 4.640 0.000 0.000 0.247 320 D C 0.553 176.890 176.300 0.060 0.000 1.094 320 D CA -0.492 53.542 54.000 0.058 0.000 0.925 320 D CB 1.042 41.889 40.800 0.079 0.000 1.188 320 D HN -0.246 nan 8.370 nan 0.000 0.430 321 K N 0.821 121.256 120.400 0.059 0.000 2.591 321 K HA 0.081 4.402 4.320 0.000 0.000 0.197 321 K C -0.522 176.125 176.600 0.078 0.000 1.026 321 K CA -0.134 56.194 56.287 0.068 0.000 1.127 321 K CB -0.863 31.688 32.500 0.085 0.000 0.871 321 K HN 0.467 nan 8.250 nan 0.000 0.507 322 F N 2.334 122.218 119.950 -0.110 0.000 2.443 322 F HA 0.098 4.625 4.527 0.000 0.000 0.335 322 F C 1.469 177.201 175.800 -0.113 0.000 1.104 322 F CA -1.504 56.398 58.000 -0.163 0.000 1.013 322 F CB 1.085 39.971 39.000 -0.191 0.000 1.136 322 F HN 0.072 nan 8.300 nan 0.000 0.470 323 E N 3.300 122.968 120.200 -0.887 0.000 2.086 323 E HA -0.169 4.181 4.350 0.000 0.000 0.205 323 E C 1.278 177.430 176.600 -0.746 0.000 1.027 323 E CA 1.423 57.383 56.400 -0.732 0.000 0.830 323 E CB -0.877 28.421 29.700 -0.670 0.000 0.751 323 E HN 0.734 nan 8.360 nan 0.000 0.456 324 G N 1.244 109.220 108.800 -1.373 0.000 3.022 324 G HA2 0.046 4.006 3.960 0.000 0.000 0.157 324 G HA3 0.046 4.006 3.960 0.000 0.000 0.157 324 G C -0.303 174.599 174.900 0.004 0.000 1.691 324 G CA -0.009 44.806 45.100 -0.475 0.000 1.079 324 G HN 0.358 nan 8.290 nan 0.000 0.549 325 N N -1.632 117.276 118.700 0.346 0.000 2.581 325 N HA 0.197 4.937 4.740 0.000 0.000 0.279 325 N C 0.712 176.367 175.510 0.240 0.000 1.124 325 N CA -0.760 52.454 53.050 0.274 0.000 0.833 325 N CB 1.048 39.632 38.487 0.161 0.000 1.338 325 N HN 0.269 nan 8.380 nan 0.000 0.533 326 c N 1.941 120.629 118.600 0.148 0.000 2.413 326 c HA -0.127 4.443 4.570 0.000 0.000 0.277 326 c C 2.846 176.949 174.090 0.022 0.000 1.228 326 c CA 1.312 57.596 56.329 -0.075 0.000 1.731 326 c CB -1.308 41.092 42.510 -0.183 0.000 2.042 326 c HN 0.910 nan 8.230 nan 0.000 0.468 327 A N 0.462 123.324 122.820 0.070 0.000 1.896 327 A HA -0.342 3.979 4.320 0.000 0.000 0.220 327 A C 2.090 179.788 177.584 0.190 0.000 1.206 327 A CA 2.508 54.618 52.037 0.121 0.000 0.647 327 A CB -0.908 18.177 19.000 0.143 0.000 0.828 327 A HN 0.747 nan 8.150 nan 0.000 0.455 328 E N -0.693 119.643 120.200 0.225 0.000 2.031 328 E HA -0.245 4.106 4.350 0.000 0.000 0.193 328 E C 2.266 178.978 176.600 0.186 0.000 0.994 328 E CA 1.365 57.918 56.400 0.254 0.000 0.800 328 E CB -0.203 29.661 29.700 0.273 0.000 0.752 328 E HN 0.774 nan 8.360 nan 0.000 0.447 329 Q N 0.384 120.284 119.800 0.167 0.000 1.895 329 Q HA -0.217 4.123 4.340 0.000 0.000 0.217 329 Q C 2.015 178.117 176.000 0.169 0.000 1.003 329 Q CA 1.878 57.781 55.803 0.166 0.000 0.871 329 Q CB -0.350 28.480 28.738 0.154 0.000 0.941 329 Q HN 0.299 nan 8.270 nan 0.000 0.421 330 D N -0.505 119.980 120.400 0.143 0.000 2.311 330 D HA -0.009 4.631 4.640 0.000 0.000 0.212 330 D C 0.405 176.859 176.300 0.257 0.000 0.972 330 D CA 1.232 55.361 54.000 0.215 0.000 0.887 330 D CB -0.371 40.529 40.800 0.167 0.000 0.915 330 D HN 0.560 nan 8.370 nan 0.000 0.497 331 G N 0.247 109.168 108.800 0.201 0.000 2.473 331 G HA2 -0.057 3.903 3.960 0.000 0.000 0.289 331 G HA3 -0.057 3.903 3.960 0.000 0.000 0.289 331 G C 0.193 175.219 174.900 0.209 0.000 1.084 331 G CA 0.560 45.764 45.100 0.173 0.000 1.215 331 G HN 0.676 nan 8.290 nan 0.000 0.527 332 S N -1.013 114.828 115.700 0.235 0.000 2.761 332 S HA 0.903 5.374 4.470 0.000 0.000 0.290 332 S C -0.089 174.612 174.600 0.168 0.000 1.222 332 S CA 0.178 58.546 58.200 0.281 0.000 0.954 332 S CB 1.245 64.640 63.200 0.324 0.000 1.281 332 S HN 2.027 nan 8.310 nan 0.000 0.527 333 G N 0.105 108.882 108.800 -0.038 0.000 2.666 333 G HA2 0.625 4.586 3.960 0.000 0.000 0.303 333 G HA3 0.625 4.586 3.960 0.000 0.000 0.303 333 G C -1.528 172.949 174.900 -0.705 0.000 1.412 333 G CA -0.521 44.135 45.100 -0.741 0.000 0.979 333 G HN 0.905 nan 8.290 nan 0.000 0.507 334 W N 3.064 123.354 121.300 -1.684 0.000 3.235 334 W HA 0.186 4.846 4.660 0.000 0.000 0.318 334 W C -1.393 174.461 176.519 -1.109 0.000 1.124 334 W CA -1.317 55.213 57.345 -1.359 0.000 1.110 334 W CB 0.733 30.026 29.460 -0.280 0.000 1.415 334 W HN 0.512 nan 8.180 nan 0.000 0.563 335 W N 5.897 126.792 121.300 -0.675 0.000 2.229 335 W HA 0.110 4.771 4.660 0.001 0.000 0.475 335 W C 0.271 176.801 176.519 0.018 0.000 0.936 335 W CA 0.105 57.263 57.345 -0.312 0.000 1.783 335 W CB -0.490 28.771 29.460 -0.332 0.000 1.760 335 W HN -0.080 nan 8.180 nan 0.000 0.318 336 M N 1.555 121.243 119.600 0.146 0.000 2.227 336 M HA 0.129 4.610 4.480 0.000 0.000 0.316 336 M C 0.831 177.144 176.300 0.021 0.000 1.144 336 M CA 0.103 55.482 55.300 0.132 0.000 1.121 336 M CB 0.746 33.372 32.600 0.043 0.000 1.440 336 M HN 0.256 nan 8.290 nan 0.000 0.473 337 N N 0.879 119.538 118.700 -0.068 0.000 2.241 337 N HA 0.176 4.917 4.740 0.000 0.000 0.124 337 N C -0.637 174.835 175.510 -0.064 0.000 1.667 337 N CA -0.156 52.845 53.050 -0.082 0.000 1.183 337 N CB 0.410 38.791 38.487 -0.176 0.000 1.254 337 N HN 0.381 nan 8.380 nan 0.000 0.290 338 K N 0.886 121.240 120.400 -0.078 0.000 3.165 338 K HA 0.417 4.737 4.320 0.000 0.000 0.259 338 K C -0.358 176.021 176.600 -0.368 0.000 1.282 338 K CA 0.054 56.218 56.287 -0.206 0.000 1.259 338 K CB -1.274 31.004 32.500 -0.370 0.000 1.546 338 K HN 0.542 nan 8.250 nan 0.000 0.384 339 c N -1.155 117.245 118.600 -0.334 0.000 5.879 339 c HA -0.223 4.347 4.570 0.000 0.000 0.328 339 c C -0.407 173.554 174.090 -0.214 0.000 2.431 339 c CA 0.806 56.879 56.329 -0.426 0.000 2.195 339 c CB -1.773 40.259 42.510 -0.797 0.000 3.236 339 c HN 0.947 nan 8.230 nan 0.000 0.264 340 H N -1.324 117.701 119.070 -0.076 0.000 2.969 340 H HA 0.666 5.223 4.556 0.000 0.000 0.304 340 H C -0.411 175.155 175.328 0.398 0.000 1.400 340 H CA 0.186 56.363 56.048 0.215 0.000 1.182 340 H CB 0.716 30.669 29.762 0.319 0.000 1.865 340 H HN 1.220 nan 8.280 nan 0.000 0.512 341 A N 0.644 124.026 122.820 0.936 0.000 2.226 341 A HA 0.625 4.945 4.320 0.000 0.000 0.207 341 A C 0.888 178.601 177.584 0.216 0.000 1.293 341 A CA 0.520 52.916 52.037 0.599 0.000 0.968 341 A CB 0.103 19.323 19.000 0.367 0.000 1.044 341 A HN 1.141 nan 8.150 nan 0.000 0.493 342 G N -0.881 108.049 108.800 0.217 0.000 2.683 342 G HA2 0.511 4.472 3.960 0.000 0.000 0.299 342 G HA3 0.511 4.472 3.960 0.000 0.000 0.299 342 G C -1.148 173.797 174.900 0.074 0.000 1.432 342 G CA -0.144 44.951 45.100 -0.008 0.000 0.978 342 G HN 0.338 nan 8.290 nan 0.000 0.513 343 H N 4.118 122.931 119.070 -0.428 0.000 2.439 343 H HA 0.200 4.756 4.556 0.000 0.000 0.228 343 H C 0.693 175.471 175.328 -0.916 0.000 1.423 343 H CA -0.572 54.818 56.048 -1.098 0.000 1.386 343 H CB 0.581 29.666 29.762 -1.128 0.000 1.641 343 H HN 0.385 nan 8.280 nan 0.000 0.508 344 L N 0.627 121.244 121.223 -1.010 0.000 2.275 344 L HA -0.108 4.233 4.340 0.000 0.000 0.215 344 L C 1.214 177.771 176.870 -0.522 0.000 1.119 344 L CA 0.643 55.209 54.840 -0.457 0.000 0.790 344 L CB -0.189 41.930 42.059 0.100 0.000 0.919 344 L HN 0.441 nan 8.230 nan 0.000 0.443 345 N N 0.539 118.816 118.700 -0.705 0.000 2.370 345 N HA 0.061 4.801 4.740 0.000 0.000 0.198 345 N C 0.984 176.159 175.510 -0.558 0.000 1.156 345 N CA 0.240 53.073 53.050 -0.361 0.000 0.839 345 N CB 0.045 38.647 38.487 0.192 0.000 0.989 345 N HN 0.218 nan 8.380 nan 0.000 0.468 346 G N -0.244 107.936 108.800 -1.033 0.000 2.518 346 G HA2 0.100 4.060 3.960 0.000 0.000 0.284 346 G HA3 0.100 4.060 3.960 0.000 0.000 0.284 346 G C -0.129 174.579 174.900 -0.320 0.000 1.362 346 G CA -0.285 44.221 45.100 -0.990 0.000 1.065 346 G HN 0.049 nan 8.290 nan 0.000 0.561 347 V N 0.286 120.139 119.914 -0.101 0.000 2.406 347 V HA 0.139 4.259 4.120 0.000 0.000 0.272 347 V C -0.291 175.774 176.094 -0.049 0.000 1.043 347 V CA -0.581 61.710 62.300 -0.014 0.000 0.915 347 V CB 0.851 32.697 31.823 0.037 0.000 0.988 347 V HN 0.490 nan 8.190 nan 0.000 0.466 348 Y N 5.907 126.120 120.300 -0.145 0.000 2.544 348 Y HA 0.175 4.726 4.550 0.001 0.000 0.330 348 Y C -0.472 175.299 175.900 -0.215 0.000 1.136 348 Y CA -0.034 58.017 58.100 -0.082 0.000 1.417 348 Y CB 0.092 38.536 38.460 -0.027 0.000 1.229 348 Y HN 0.562 nan 8.280 nan 0.000 0.532 349 Y N 4.869 125.093 120.300 -0.127 0.000 2.388 349 Y HA 0.239 4.789 4.550 0.001 0.000 0.328 349 Y C 0.138 175.977 175.900 -0.102 0.000 0.963 349 Y CA -0.967 57.053 58.100 -0.133 0.000 1.240 349 Y CB 1.000 39.197 38.460 -0.439 0.000 1.118 349 Y HN 0.544 nan 8.280 nan 0.000 0.484 350 Q N 1.316 121.209 119.800 0.155 0.000 2.349 350 Q HA 0.347 4.687 4.340 0.000 0.000 0.287 350 Q C 1.192 176.821 176.000 -0.618 0.000 1.044 350 Q CA 1.988 57.812 55.803 0.035 0.000 0.918 350 Q CB 0.564 29.382 28.738 0.133 0.000 1.242 350 Q HN 0.961 nan 8.270 nan 0.000 0.405 351 G N 1.363 109.294 108.800 -1.448 0.000 2.268 351 G HA2 -0.280 3.681 3.960 0.000 0.000 0.240 351 G HA3 -0.280 3.681 3.960 0.000 0.000 0.240 351 G C 0.859 174.718 174.900 -1.735 0.000 1.010 351 G CA 0.470 44.854 45.100 -1.193 0.000 0.618 351 G HN 1.726 nan 8.290 nan 0.000 0.516 352 G N -1.614 105.936 108.800 -2.083 0.000 2.812 352 G HA2 -0.122 3.838 3.960 0.000 0.000 0.219 352 G HA3 -0.122 3.838 3.960 0.000 0.000 0.219 352 G C 0.572 174.908 174.900 -0.939 0.000 1.275 352 G CA 1.105 45.196 45.100 -1.682 0.000 0.769 352 G HN 1.738 nan 8.290 nan 0.000 0.527 353 T N 1.788 115.914 114.554 -0.713 0.000 2.922 353 T HA 0.669 5.020 4.350 0.000 0.000 0.285 353 T C -0.282 174.398 174.700 -0.033 0.000 1.005 353 T CA 0.785 62.710 62.100 -0.290 0.000 1.061 353 T CB 1.466 70.190 68.868 -0.240 0.000 1.007 353 T HN 1.234 nan 8.240 nan 0.000 0.502 354 Y N -1.239 118.935 120.300 -0.211 0.000 2.853 354 Y HA 0.775 5.325 4.550 0.000 0.000 0.326 354 Y C -0.874 174.883 175.900 -0.238 0.000 1.384 354 Y CA -2.006 55.963 58.100 -0.219 0.000 1.077 354 Y CB 0.575 38.774 38.460 -0.434 0.000 1.395 354 Y HN 0.730 nan 8.280 nan 0.000 0.451 355 S N -0.638 114.810 115.700 -0.420 0.000 2.588 355 S HA 0.322 4.793 4.470 0.000 0.000 0.269 355 S C 0.271 174.556 174.600 -0.525 0.000 1.157 355 S CA -0.613 57.129 58.200 -0.764 0.000 0.824 355 S CB 2.225 65.084 63.200 -0.569 0.000 1.126 355 S HN 1.059 nan 8.310 nan 0.000 0.464 356 K N 0.717 120.762 120.400 -0.592 0.000 2.097 356 K HA -0.295 4.026 4.320 0.000 0.000 0.214 356 K C 2.127 178.643 176.600 -0.140 0.000 1.052 356 K CA 2.238 58.381 56.287 -0.241 0.000 0.932 356 K CB -1.036 31.323 32.500 -0.235 0.000 0.716 356 K HN 0.762 nan 8.250 nan 0.000 0.455 357 A N 0.919 123.638 122.820 -0.167 0.000 1.881 357 A HA -0.256 4.064 4.320 0.000 0.000 0.219 357 A C 2.101 179.674 177.584 -0.019 0.000 1.215 357 A CA 2.886 54.869 52.037 -0.090 0.000 0.648 357 A CB -1.074 17.866 19.000 -0.101 0.000 0.832 357 A HN 0.638 nan 8.150 nan 0.000 0.455 358 S N -0.517 115.193 115.700 0.016 0.000 2.555 358 S HA 0.053 4.524 4.470 0.000 0.000 0.230 358 S C 0.862 175.598 174.600 0.226 0.000 0.978 358 S CA 0.775 59.057 58.200 0.136 0.000 0.934 358 S CB -1.208 62.126 63.200 0.223 0.000 0.766 358 S HN 0.839 nan 8.310 nan 0.000 0.533 359 T N -0.414 114.242 114.554 0.169 0.000 2.845 359 T HA 0.480 4.830 4.350 0.000 0.000 0.288 359 T C -1.960 172.820 174.700 0.134 0.000 0.980 359 T CA -1.832 60.401 62.100 0.222 0.000 1.071 359 T CB 1.275 70.269 68.868 0.210 0.000 0.941 359 T HN -0.140 nan 8.240 nan 0.000 0.487 360 P HA -0.098 nan 4.420 nan 0.000 0.211 360 P C 0.041 177.370 177.300 0.048 0.000 1.181 360 P CA 1.231 64.387 63.100 0.094 0.000 0.929 360 P CB -0.117 31.651 31.700 0.113 0.000 0.789 361 N N -1.369 117.360 118.700 0.047 0.000 3.040 361 N HA 0.397 5.137 4.740 0.000 0.000 0.305 361 N C 0.712 176.081 175.510 -0.236 0.000 1.611 361 N CA 0.246 53.264 53.050 -0.054 0.000 1.049 361 N CB -0.275 38.220 38.487 0.013 0.000 1.342 361 N HN 0.100 nan 8.380 nan 0.000 0.497 362 G N -0.082 108.617 108.800 -0.168 0.000 2.271 362 G HA2 -0.360 3.601 3.960 0.000 0.000 0.283 362 G HA3 -0.360 3.601 3.960 0.000 0.000 0.283 362 G C -0.476 174.337 174.900 -0.145 0.000 1.002 362 G CA 0.960 45.939 45.100 -0.201 0.000 0.701 362 G HN 0.425 nan 8.290 nan 0.000 0.528 363 Y N 0.988 121.327 120.300 0.065 0.000 2.387 363 Y HA 0.388 4.938 4.550 0.000 0.000 0.336 363 Y C 0.516 176.471 175.900 0.093 0.000 1.067 363 Y CA -2.047 56.068 58.100 0.026 0.000 1.114 363 Y CB 1.033 39.455 38.460 -0.063 0.000 1.208 363 Y HN 0.240 nan 8.280 nan 0.000 0.458 364 D N 1.203 121.724 120.400 0.202 0.000 2.389 364 D HA -0.055 4.585 4.640 0.000 0.000 0.263 364 D C -0.054 176.449 176.300 0.339 0.000 1.255 364 D CA 0.044 54.136 54.000 0.153 0.000 0.914 364 D CB 0.151 40.804 40.800 -0.246 0.000 1.116 364 D HN 0.905 nan 8.370 nan 0.000 0.502 365 N N 1.188 120.178 118.700 0.484 0.000 2.177 365 N HA 0.152 4.892 4.740 0.000 0.000 0.218 365 N C 0.907 176.667 175.510 0.416 0.000 1.182 365 N CA -0.868 52.483 53.050 0.501 0.000 0.882 365 N CB 0.694 39.448 38.487 0.445 0.000 1.052 365 N HN 0.351 nan 8.380 nan 0.000 0.519 366 G N 0.859 109.843 108.800 0.306 0.000 2.634 366 G HA2 0.306 4.267 3.960 0.000 0.000 0.255 366 G HA3 0.306 4.267 3.960 0.000 0.000 0.255 366 G C -0.029 174.815 174.900 -0.092 0.000 1.205 366 G CA -0.709 44.376 45.100 -0.025 0.000 0.884 366 G HN 0.257 nan 8.290 nan 0.000 0.549 367 I N 1.456 121.921 120.570 -0.176 0.000 2.453 367 I HA 0.113 4.283 4.170 0.000 0.000 0.300 367 I C 0.612 176.692 176.117 -0.061 0.000 1.159 367 I CA 0.418 61.578 61.300 -0.234 0.000 1.379 367 I CB -0.729 37.125 38.000 -0.244 0.000 1.460 367 I HN 0.298 nan 8.210 nan 0.000 0.601 368 I N 3.101 123.655 120.570 -0.027 0.000 2.797 368 I HA 0.535 4.706 4.170 0.000 0.000 0.307 368 I C -0.962 175.283 176.117 0.213 0.000 1.033 368 I CA -0.643 60.721 61.300 0.108 0.000 1.071 368 I CB 2.716 40.778 38.000 0.102 0.000 1.255 368 I HN 0.589 nan 8.210 nan 0.000 0.445 369 W N 5.199 126.496 121.300 -0.006 0.000 1.949 369 W HA 0.410 5.070 4.660 0.000 0.000 0.299 369 W C 0.650 177.108 176.519 -0.101 0.000 0.959 369 W CA -0.186 57.142 57.345 -0.029 0.000 1.665 369 W CB 1.656 31.110 29.460 -0.010 0.000 1.829 369 W HN 0.975 nan 8.180 nan 0.000 0.375 370 A N 1.179 123.822 122.820 -0.294 0.000 2.016 370 A HA -0.405 3.915 4.320 0.000 0.000 0.225 370 A C 2.037 178.993 177.584 -1.046 0.000 1.230 370 A CA 3.447 55.059 52.037 -0.710 0.000 0.678 370 A CB -1.091 17.305 19.000 -1.006 0.000 0.826 370 A HN 0.615 nan 8.150 nan 0.000 0.484 371 T N -6.066 108.042 114.554 -0.743 0.000 3.007 371 T HA -0.116 4.234 4.350 0.000 0.000 0.270 371 T C 1.354 176.069 174.700 0.025 0.000 1.107 371 T CA 1.392 63.275 62.100 -0.361 0.000 1.118 371 T CB -0.204 68.573 68.868 -0.152 0.000 0.889 371 T HN 0.646 nan 8.240 nan 0.000 0.506 372 W N 1.630 122.875 121.300 -0.090 0.000 2.924 372 W HA 0.451 5.111 4.660 0.000 0.000 0.273 372 W C 0.459 176.920 176.519 -0.097 0.000 1.046 372 W CA 0.129 57.462 57.345 -0.019 0.000 1.788 372 W CB 0.424 29.929 29.460 0.076 0.000 1.127 372 W HN -0.142 nan 8.180 nan 0.000 0.571 373 K N 0.087 120.446 120.400 -0.069 0.000 2.303 373 K HA 0.316 4.637 4.320 0.000 0.000 0.233 373 K C 0.354 176.885 176.600 -0.114 0.000 1.046 373 K CA -0.109 56.005 56.287 -0.288 0.000 0.895 373 K CB 0.482 32.681 32.500 -0.501 0.000 1.220 373 K HN 0.003 nan 8.250 nan 0.000 0.470 374 T N -1.934 112.607 114.554 -0.022 0.000 2.732 374 T HA 0.098 4.448 4.350 0.000 0.000 0.287 374 T C 1.232 175.966 174.700 0.057 0.000 0.993 374 T CA -0.178 61.949 62.100 0.044 0.000 0.966 374 T CB 0.515 69.479 68.868 0.160 0.000 1.047 374 T HN 0.678 nan 8.240 nan 0.000 0.527 375 R N -0.672 119.810 120.500 -0.030 0.000 2.280 375 R HA 0.024 4.364 4.340 0.000 0.000 0.207 375 R C 0.642 176.797 176.300 -0.242 0.000 1.043 375 R CA 0.502 56.499 56.100 -0.171 0.000 1.006 375 R CB -0.006 30.022 30.300 -0.454 0.000 0.885 375 R HN 0.674 nan 8.270 nan 0.000 0.467 376 W N 0.518 121.899 121.300 0.135 0.000 3.015 376 W HA 0.280 4.940 4.660 0.000 0.000 0.429 376 W C -0.897 175.838 176.519 0.361 0.000 0.976 376 W CA -0.918 56.449 57.345 0.038 0.000 2.086 376 W CB -0.220 29.090 29.460 -0.250 0.000 1.125 376 W HN 0.001 nan 8.180 nan 0.000 0.721 377 Y N 0.668 121.193 120.300 0.376 0.000 2.361 377 Y HA 0.384 4.934 4.550 0.000 0.000 0.337 377 Y C -0.309 175.667 175.900 0.128 0.000 0.965 377 Y CA -0.504 57.715 58.100 0.199 0.000 1.091 377 Y CB 1.708 40.229 38.460 0.101 0.000 1.182 377 Y HN -0.266 nan 8.280 nan 0.000 0.450 378 S N 8.320 124.160 115.700 0.233 0.000 2.667 378 S HA 0.393 4.864 4.470 0.000 0.000 0.304 378 S C -0.480 174.334 174.600 0.356 0.000 1.135 378 S CA -1.002 57.283 58.200 0.142 0.000 1.125 378 S CB -0.099 62.983 63.200 -0.197 0.000 0.996 378 S HN 0.683 nan 8.310 nan 0.000 0.474 379 M N 3.368 123.201 119.600 0.389 0.000 2.034 379 M HA -0.119 4.361 4.480 0.000 0.000 0.344 379 M C 1.328 177.668 176.300 0.067 0.000 0.865 379 M CA 0.904 56.383 55.300 0.299 0.000 0.794 379 M CB -0.495 32.156 32.600 0.086 0.000 1.507 379 M HN 0.741 nan 8.290 nan 0.000 0.459 380 K N 1.191 121.352 120.400 -0.399 0.000 2.202 380 K HA 0.087 4.408 4.320 0.000 0.000 0.201 380 K C 0.056 176.407 176.600 -0.415 0.000 1.051 380 K CA 0.975 56.637 56.287 -1.042 0.000 0.977 380 K CB 0.553 32.090 32.500 -1.606 0.000 0.792 380 K HN 0.563 nan 8.250 nan 0.000 0.469 381 K N 0.298 120.538 120.400 -0.266 0.000 2.422 381 K HA 0.280 4.600 4.320 0.000 0.000 0.251 381 K C -1.327 175.178 176.600 -0.158 0.000 0.933 381 K CA -0.587 55.602 56.287 -0.164 0.000 0.798 381 K CB 2.380 34.782 32.500 -0.163 0.000 1.238 381 K HN -0.173 nan 8.250 nan 0.000 0.428 382 T N 0.514 114.978 114.554 -0.150 0.000 2.909 382 T HA 0.492 4.842 4.350 0.000 0.000 0.299 382 T C -1.548 173.035 174.700 -0.196 0.000 1.073 382 T CA -0.498 61.493 62.100 -0.181 0.000 0.999 382 T CB 1.760 70.533 68.868 -0.158 0.000 1.098 382 T HN 0.639 nan 8.240 nan 0.000 0.477 383 T N 3.094 117.502 114.554 -0.244 0.000 3.578 383 T HA 0.526 4.876 4.350 0.000 0.000 0.343 383 T C -1.514 172.975 174.700 -0.351 0.000 1.126 383 T CA -0.634 61.299 62.100 -0.278 0.000 1.092 383 T CB 0.487 69.201 68.868 -0.257 0.000 1.160 383 T HN 0.494 nan 8.240 nan 0.000 0.469 384 M N 5.794 125.131 119.600 -0.438 0.000 2.072 384 M HA 0.478 4.959 4.480 0.000 0.000 0.331 384 M C -0.270 175.494 176.300 -0.893 0.000 1.004 384 M CA -0.741 54.162 55.300 -0.662 0.000 0.952 384 M CB 1.627 33.790 32.600 -0.728 0.000 1.511 384 M HN 0.620 nan 8.290 nan 0.000 0.422 385 K N 4.037 124.103 120.400 -0.557 0.000 2.395 385 K HA 0.934 5.255 4.320 0.000 0.000 0.247 385 K C -1.130 175.518 176.600 0.080 0.000 0.973 385 K CA -0.933 55.210 56.287 -0.240 0.000 0.828 385 K CB 2.465 34.894 32.500 -0.120 0.000 1.272 385 K HN 0.755 nan 8.250 nan 0.000 0.439 386 I N -1.447 119.322 120.570 0.332 0.000 2.934 386 I HA 0.712 4.882 4.170 0.000 0.000 0.306 386 I C -1.005 175.308 176.117 0.327 0.000 1.110 386 I CA -1.351 60.187 61.300 0.397 0.000 1.019 386 I CB 2.074 40.252 38.000 0.296 0.000 1.227 386 I HN 0.791 nan 8.210 nan 0.000 0.434 387 I N 3.086 123.764 120.570 0.180 0.000 2.787 387 I HA 0.435 4.606 4.170 0.000 0.000 0.294 387 I C -2.752 173.336 176.117 -0.047 0.000 1.365 387 I CA -1.986 59.208 61.300 -0.177 0.000 1.029 387 I CB 3.205 40.529 38.000 -1.127 0.000 1.313 387 I HN 0.397 nan 8.210 nan 0.000 0.431 388 P HA -0.052 nan 4.420 nan 0.000 0.260 388 P C 0.194 177.414 177.300 -0.133 0.000 1.172 388 P CA 0.325 63.189 63.100 -0.392 0.000 0.760 388 P CB 0.166 31.607 31.700 -0.431 0.000 0.773 389 F N 4.880 124.734 119.950 -0.160 0.000 2.236 389 F HA -0.205 4.323 4.527 0.000 0.000 0.302 389 F C 1.592 177.334 175.800 -0.097 0.000 1.073 389 F CA 1.316 59.265 58.000 -0.086 0.000 1.336 389 F CB -0.527 38.458 39.000 -0.026 0.000 1.040 389 F HN 0.341 nan 8.300 nan 0.000 0.507 390 N N 0.794 119.368 118.700 -0.211 0.000 2.585 390 N HA -0.091 4.649 4.740 0.000 0.000 0.213 390 N C 0.257 175.587 175.510 -0.299 0.000 1.385 390 N CA 0.236 53.111 53.050 -0.291 0.000 0.871 390 N CB -0.249 38.135 38.487 -0.172 0.000 1.154 390 N HN 0.353 nan 8.380 nan 0.000 0.474 391 R N 0.000 120.294 120.500 -0.344 0.000 2.786 391 R HA 0.000 4.340 4.340 0.000 0.000 0.208 391 R CA 0.000 55.935 56.100 -0.275 0.000 0.921 391 R CB 0.000 30.127 30.300 -0.289 0.000 0.687 391 R HN 0.000 nan 8.270 nan 0.000 0.535