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 3h32_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 IPFNRLTIGE DATA SEQUENCE G 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 0.000 176.596 176.600 -0.006 0.000 1.382 97 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 97 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 98 A N 0.883 123.701 122.820 -0.002 0.000 3.044 98 A HA -0.367 3.953 4.320 0.000 0.000 0.284 98 A C 1.646 179.224 177.584 -0.010 0.000 1.211 98 A CA 2.714 54.751 52.037 0.000 0.000 1.058 98 A CB -2.542 16.460 19.000 0.003 0.000 0.864 98 A HN 0.729 nan 8.150 nan 0.000 0.587 99 S N 0.326 116.012 115.700 -0.023 0.000 2.399 99 S HA -0.174 4.296 4.470 0.000 0.000 0.231 99 S C 1.700 176.255 174.600 -0.075 0.000 1.022 99 S CA 1.391 59.567 58.200 -0.040 0.000 0.983 99 S CB -1.157 62.018 63.200 -0.041 0.000 0.803 99 S HN 1.267 nan 8.310 nan 0.000 0.480 100 I N 0.872 121.381 120.570 -0.102 0.000 2.800 100 I HA -0.109 4.061 4.170 0.000 0.000 0.266 100 I C 1.766 177.736 176.117 -0.245 0.000 1.249 100 I CA 0.784 61.932 61.300 -0.254 0.000 1.458 100 I CB -1.132 36.734 38.000 -0.223 0.000 1.093 100 I HN 0.207 nan 8.210 nan 0.000 0.466 101 L N 1.083 122.279 121.223 -0.044 0.000 2.574 101 L HA -0.249 4.091 4.340 0.000 0.000 0.230 101 L C 2.600 179.501 176.870 0.051 0.000 1.160 101 L CA 1.677 56.540 54.840 0.038 0.000 0.807 101 L CB -1.221 40.849 42.059 0.019 0.000 0.931 101 L HN 0.471 nan 8.230 nan 0.000 0.450 102 T N -0.842 113.692 114.554 -0.034 0.000 2.894 102 T HA -0.129 4.221 4.350 0.000 0.000 0.258 102 T C 1.841 176.597 174.700 0.093 0.000 1.043 102 T CA 1.181 63.280 62.100 -0.002 0.000 1.141 102 T CB -0.210 68.624 68.868 -0.056 0.000 0.873 102 T HN 0.681 nan 8.240 nan 0.000 0.449 103 H N 0.563 119.635 119.070 0.004 0.000 2.422 103 H HA -0.070 4.486 4.556 0.000 0.000 0.298 103 H C 1.863 177.198 175.328 0.012 0.000 1.098 103 H CA 1.425 57.477 56.048 0.008 0.000 1.315 103 H CB -0.568 29.198 29.762 0.007 0.000 1.382 103 H HN 0.563 nan 8.280 nan 0.000 0.523 104 D N 1.372 121.933 120.400 0.268 0.000 2.218 104 D HA -0.129 4.511 4.640 0.000 0.000 0.204 104 D C 1.842 178.184 176.300 0.069 0.000 0.976 104 D CA 1.198 55.246 54.000 0.079 0.000 0.853 104 D CB -0.240 40.604 40.800 0.075 0.000 0.939 104 D HN 0.283 nan 8.370 nan 0.000 0.481 105 S N -0.484 115.268 115.700 0.087 0.000 2.447 105 S HA -0.129 4.341 4.470 0.000 0.000 0.233 105 S C 1.817 176.456 174.600 0.065 0.000 1.006 105 S CA 0.761 58.997 58.200 0.061 0.000 0.957 105 S CB -0.256 62.973 63.200 0.048 0.000 0.773 105 S HN 0.363 nan 8.310 nan 0.000 0.507 106 S N 1.268 117.014 115.700 0.077 0.000 2.428 106 S HA 0.077 4.547 4.470 0.000 0.000 0.230 106 S C 1.686 176.358 174.600 0.120 0.000 1.014 106 S CA 0.355 58.609 58.200 0.090 0.000 0.957 106 S CB -0.375 62.878 63.200 0.088 0.000 0.784 106 S HN 0.471 nan 8.310 nan 0.000 0.499 107 I N 1.044 121.660 120.570 0.077 0.000 2.208 107 I HA -0.225 3.945 4.170 0.000 0.000 0.245 107 I C 2.676 178.832 176.117 0.065 0.000 1.097 107 I CA 1.292 62.622 61.300 0.051 0.000 1.363 107 I CB -0.242 37.764 38.000 0.010 0.000 1.051 107 I HN 0.254 nan 8.210 nan 0.000 0.413 108 R N -0.474 120.071 120.500 0.075 0.000 2.133 108 R HA -0.275 4.066 4.340 0.000 0.000 0.247 108 R C 2.244 178.621 176.300 0.128 0.000 1.151 108 R CA 1.893 58.040 56.100 0.079 0.000 0.971 108 R CB -0.601 29.745 30.300 0.078 0.000 0.866 108 R HN 0.370 nan 8.270 nan 0.000 0.447 109 Y N 0.635 120.945 120.300 0.016 0.000 2.200 109 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 109 Y C 1.622 177.540 175.900 0.030 0.000 1.137 109 Y CA 1.248 59.362 58.100 0.022 0.000 1.163 109 Y CB -0.028 38.445 38.460 0.021 0.000 0.988 109 Y HN -0.076 nan 8.280 nan 0.000 0.518 110 L N 0.142 121.341 121.223 -0.039 0.000 2.007 110 L HA -0.212 4.128 4.340 0.000 0.000 0.205 110 L C 2.445 179.273 176.870 -0.070 0.000 1.073 110 L CA 1.880 56.651 54.840 -0.116 0.000 0.744 110 L CB -1.820 40.218 42.059 -0.035 0.000 0.898 110 L HN 0.275 nan 8.230 nan 0.000 0.435 111 Q N -0.148 119.624 119.800 -0.046 0.000 2.234 111 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 111 Q C 1.960 177.980 176.000 0.033 0.000 0.980 111 Q CA 1.102 56.880 55.803 -0.041 0.000 0.869 111 Q CB 0.304 28.999 28.738 -0.072 0.000 0.912 111 Q HN 0.431 nan 8.270 nan 0.000 0.436 112 E N 0.415 120.613 120.200 -0.002 0.000 2.072 112 E HA -0.145 4.205 4.350 0.000 0.000 0.190 112 E C 2.078 178.662 176.600 -0.026 0.000 0.982 112 E CA 1.152 57.554 56.400 0.004 0.000 0.803 112 E CB -0.180 29.535 29.700 0.024 0.000 0.755 112 E HN 0.618 nan 8.360 nan 0.000 0.453 113 I N -1.548 118.947 120.570 -0.124 0.000 2.406 113 I HA -0.151 4.019 4.170 0.000 0.000 0.249 113 I C 2.551 178.642 176.117 -0.043 0.000 1.122 113 I CA 0.921 62.138 61.300 -0.139 0.000 1.431 113 I CB -0.639 37.191 38.000 -0.284 0.000 1.087 113 I HN -0.078 nan 8.210 nan 0.000 0.424 114 Y N 2.806 123.031 120.300 -0.125 0.000 2.181 114 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 114 Y C 2.149 178.014 175.900 -0.059 0.000 1.146 114 Y CA 2.011 60.062 58.100 -0.081 0.000 1.164 114 Y CB -0.797 37.621 38.460 -0.069 0.000 0.982 114 Y HN 0.212 nan 8.280 nan 0.000 0.515 115 N N -0.345 118.500 118.700 0.242 0.000 2.104 115 N HA -0.193 4.547 4.740 0.000 0.000 0.190 115 N C 1.948 177.447 175.510 -0.020 0.000 1.024 115 N CA 1.916 55.045 53.050 0.132 0.000 0.853 115 N CB -0.296 38.258 38.487 0.112 0.000 1.008 115 N HN 0.321 nan 8.380 nan 0.000 0.424 116 S N 0.105 115.785 115.700 -0.033 0.000 2.368 116 S HA -0.081 4.389 4.470 0.000 0.000 0.225 116 S C 1.515 176.060 174.600 -0.092 0.000 1.030 116 S CA 0.945 59.114 58.200 -0.050 0.000 0.999 116 S CB -0.449 62.726 63.200 -0.041 0.000 0.844 116 S HN 0.431 nan 8.310 nan 0.000 0.459 117 N N 1.413 120.027 118.700 -0.145 0.000 2.039 117 N HA -0.156 4.584 4.740 0.000 0.000 0.193 117 N C 1.770 177.155 175.510 -0.209 0.000 1.044 117 N CA 1.358 54.300 53.050 -0.181 0.000 0.847 117 N CB -0.299 38.046 38.487 -0.237 0.000 1.030 117 N HN 0.329 nan 8.380 nan 0.000 0.422 118 N N 1.057 119.566 118.700 -0.318 0.000 2.069 118 N HA -0.224 4.516 4.740 0.000 0.000 0.191 118 N C 1.807 177.240 175.510 -0.127 0.000 1.031 118 N CA 1.239 54.133 53.050 -0.259 0.000 0.852 118 N CB -0.068 38.240 38.487 -0.299 0.000 1.018 118 N HN 0.100 nan 8.380 nan 0.000 0.423 119 Q N 0.798 120.542 119.800 -0.093 0.000 2.084 119 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 119 Q C 1.669 177.639 176.000 -0.050 0.000 0.978 119 Q CA 1.665 57.438 55.803 -0.051 0.000 0.844 119 Q CB -0.088 28.631 28.738 -0.031 0.000 0.898 119 Q HN 0.358 nan 8.270 nan 0.000 0.426 120 K N -0.352 120.012 120.400 -0.060 0.000 2.026 120 K HA -0.091 4.229 4.320 0.000 0.000 0.208 120 K C 2.143 178.713 176.600 -0.051 0.000 1.048 120 K CA 1.442 57.699 56.287 -0.050 0.000 0.929 120 K CB -0.242 32.226 32.500 -0.054 0.000 0.713 120 K HN 0.248 nan 8.250 nan 0.000 0.439 121 I N 0.721 121.250 120.570 -0.068 0.000 2.163 121 I HA -0.312 3.858 4.170 0.000 0.000 0.243 121 I C 2.235 178.325 176.117 -0.045 0.000 1.085 121 I CA 1.135 62.399 61.300 -0.061 0.000 1.347 121 I CB -0.315 37.637 38.000 -0.080 0.000 1.044 121 I HN -0.037 nan 8.210 nan 0.000 0.408 122 V N 1.196 121.083 119.914 -0.044 0.000 2.324 122 V HA -0.323 3.797 4.120 0.000 0.000 0.250 122 V C 2.122 178.201 176.094 -0.025 0.000 1.060 122 V CA 2.048 64.329 62.300 -0.031 0.000 1.042 122 V CB -0.797 31.010 31.823 -0.026 0.000 0.650 122 V HN 0.488 nan 8.190 nan 0.000 0.450 123 N N -0.329 118.355 118.700 -0.025 0.000 2.309 123 N HA -0.105 4.635 4.740 0.000 0.000 0.182 123 N C 1.725 177.223 175.510 -0.020 0.000 1.018 123 N CA 1.383 54.420 53.050 -0.020 0.000 0.876 123 N CB -0.017 38.459 38.487 -0.019 0.000 0.972 123 N HN 0.505 nan 8.380 nan 0.000 0.434 124 L N 1.462 122.670 121.223 -0.024 0.000 2.034 124 L HA -0.024 4.316 4.340 0.000 0.000 0.203 124 L C 2.143 179.001 176.870 -0.020 0.000 1.074 124 L CA 1.269 56.096 54.840 -0.022 0.000 0.748 124 L CB -0.206 41.837 42.059 -0.027 0.000 0.905 124 L HN -0.144 nan 8.230 nan 0.000 0.439 125 K N -0.194 120.193 120.400 -0.022 0.000 2.160 125 K HA -0.276 4.044 4.320 0.000 0.000 0.206 125 K C 2.059 178.650 176.600 -0.015 0.000 1.047 125 K CA 1.897 58.173 56.287 -0.018 0.000 0.930 125 K CB -0.164 32.325 32.500 -0.019 0.000 0.720 125 K HN 0.486 nan 8.250 nan 0.000 0.450 126 E N 0.738 120.929 120.200 -0.015 0.000 2.077 126 E HA -0.192 4.158 4.350 0.000 0.000 0.193 126 E C 1.649 178.242 176.600 -0.011 0.000 0.989 126 E CA 1.089 57.482 56.400 -0.012 0.000 0.800 126 E CB 0.273 29.966 29.700 -0.012 0.000 0.746 126 E HN 0.061 nan 8.360 nan 0.000 0.452 127 K N 0.324 120.717 120.400 -0.012 0.000 2.288 127 K HA -0.035 4.285 4.320 0.000 0.000 0.201 127 K C 2.100 178.694 176.600 -0.010 0.000 1.048 127 K CA 0.303 56.583 56.287 -0.010 0.000 0.956 127 K CB -0.148 32.345 32.500 -0.011 0.000 0.746 127 K HN 0.091 nan 8.250 nan 0.000 0.461 128 V N 1.570 121.477 119.914 -0.011 0.000 2.261 128 V HA -0.253 3.867 4.120 0.000 0.000 0.246 128 V C 2.427 178.515 176.094 -0.009 0.000 1.047 128 V CA 2.102 64.395 62.300 -0.010 0.000 1.015 128 V CB -0.741 31.075 31.823 -0.012 0.000 0.642 128 V HN 0.274 nan 8.190 nan 0.000 0.446 129 A N -1.226 121.589 122.820 -0.009 0.000 1.972 129 A HA -0.244 4.076 4.320 0.000 0.000 0.219 129 A C 2.163 179.743 177.584 -0.007 0.000 1.169 129 A CA 1.523 53.556 52.037 -0.008 0.000 0.635 129 A CB -0.419 18.577 19.000 -0.008 0.000 0.810 129 A HN 0.576 nan 8.150 nan 0.000 0.446 130 Q N -1.198 118.598 119.800 -0.007 0.000 2.167 130 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 130 Q C 2.041 178.037 176.000 -0.007 0.000 0.970 130 Q CA 1.379 57.178 55.803 -0.007 0.000 0.855 130 Q CB -0.265 28.469 28.738 -0.007 0.000 0.911 130 Q HN 0.643 nan 8.270 nan 0.000 0.438 131 L N 0.799 122.018 121.223 -0.007 0.000 2.095 131 L HA -0.064 4.276 4.340 0.000 0.000 0.204 131 L C 2.181 179.047 176.870 -0.007 0.000 1.080 131 L CA 1.682 56.518 54.840 -0.007 0.000 0.759 131 L CB -0.391 41.663 42.059 -0.007 0.000 0.914 131 L HN 0.115 nan 8.230 nan 0.000 0.439 132 E N -0.440 119.756 120.200 -0.007 0.000 2.058 132 E HA -0.260 4.090 4.350 0.000 0.000 0.194 132 E C 2.020 178.617 176.600 -0.006 0.000 0.997 132 E CA 1.320 57.716 56.400 -0.006 0.000 0.801 132 E CB -0.114 29.583 29.700 -0.006 0.000 0.746 132 E HN 0.641 nan 8.360 nan 0.000 0.450 133 A N 0.575 123.391 122.820 -0.006 0.000 1.832 133 A HA -0.229 4.091 4.320 0.000 0.000 0.214 133 A C 2.122 179.703 177.584 -0.005 0.000 1.200 133 A CA 1.661 53.695 52.037 -0.006 0.000 0.610 133 A CB -0.785 18.212 19.000 -0.005 0.000 0.842 133 A HN 0.252 nan 8.150 nan 0.000 0.444 134 Q N -0.515 119.281 119.800 -0.005 0.000 2.014 134 Q HA -0.175 4.165 4.340 0.000 0.000 0.207 134 Q C 1.204 177.201 176.000 -0.005 0.000 0.993 134 Q CA 1.788 57.588 55.803 -0.005 0.000 0.850 134 Q CB -0.443 28.292 28.738 -0.005 0.000 0.916 134 Q HN 0.630 nan 8.270 nan 0.000 0.417 135 C N 1.442 120.739 119.300 -0.006 0.000 2.135 135 C HA 0.504 4.964 4.460 0.000 0.000 0.345 135 C C -0.495 174.492 174.990 -0.006 0.000 1.067 135 C CA -0.174 58.840 59.018 -0.006 0.000 1.517 135 C CB -1.029 26.707 27.740 -0.006 0.000 1.923 135 C HN 0.571 nan 8.230 nan 0.000 0.466 136 Q N 3.199 122.995 119.800 -0.006 0.000 2.680 136 Q HA 0.170 4.510 4.340 0.000 0.000 0.249 136 Q C -1.141 174.855 176.000 -0.006 0.000 0.669 136 Q CA 0.100 55.899 55.803 -0.006 0.000 1.046 136 Q CB 0.152 28.887 28.738 -0.006 0.000 1.458 136 Q HN 0.725 nan 8.270 nan 0.000 0.354 137 E N 1.148 121.344 120.200 -0.006 0.000 2.266 137 E HA 0.491 4.841 4.350 0.000 0.000 0.268 137 E C -2.337 174.259 176.600 -0.007 0.000 0.879 137 E CA -1.675 54.721 56.400 -0.006 0.000 0.762 137 E CB 1.791 31.488 29.700 -0.006 0.000 1.199 137 E HN 0.313 nan 8.360 nan 0.000 0.422 138 P HA 0.025 nan 4.420 nan 0.000 0.267 138 P C -0.282 177.013 177.300 -0.008 0.000 1.201 138 P CA -0.141 62.955 63.100 -0.007 0.000 0.775 138 P CB 0.433 32.129 31.700 -0.007 0.000 0.854 139 C N 2.077 121.371 119.300 -0.010 0.000 2.727 139 C HA 0.085 4.545 4.460 0.000 0.000 0.401 139 C C 0.972 175.955 174.990 -0.012 0.000 1.294 139 C CA -0.148 58.864 59.018 -0.011 0.000 2.134 139 C CB -0.442 27.290 27.740 -0.013 0.000 2.724 139 C HN 0.424 nan 8.230 nan 0.000 0.677 140 K N 2.278 122.671 120.400 -0.012 0.000 2.284 140 K HA 0.136 4.456 4.320 0.000 0.000 0.287 140 K C -0.572 176.018 176.600 -0.017 0.000 1.081 140 K CA 0.191 56.470 56.287 -0.012 0.000 0.910 140 K CB 0.241 32.735 32.500 -0.011 0.000 1.088 140 K HN 0.623 nan 8.250 nan 0.000 0.478 141 D N 2.716 123.105 120.400 -0.018 0.000 2.365 141 D HA 0.008 4.648 4.640 0.000 0.000 0.237 141 D C 1.212 177.494 176.300 -0.030 0.000 1.190 141 D CA 0.036 54.020 54.000 -0.026 0.000 0.867 141 D CB 1.097 41.882 40.800 -0.026 0.000 1.050 141 D HN 0.622 nan 8.370 nan 0.000 0.491 142 T N 0.082 114.616 114.554 -0.034 0.000 2.778 142 T HA -0.169 4.181 4.350 0.000 0.000 0.269 142 T C 1.186 175.856 174.700 -0.050 0.000 1.050 142 T CA 1.055 63.134 62.100 -0.036 0.000 1.137 142 T CB -0.498 68.346 68.868 -0.039 0.000 0.860 142 T HN 0.203 nan 8.240 nan 0.000 0.468 143 V N 0.054 119.931 119.914 -0.063 0.000 2.488 143 V HA 0.587 4.707 4.120 0.000 0.000 0.277 143 V C -0.534 175.510 176.094 -0.084 0.000 1.046 143 V CA -0.908 61.340 62.300 -0.087 0.000 0.986 143 V CB 0.870 32.636 31.823 -0.094 0.000 0.989 143 V HN 0.366 nan 8.190 nan 0.000 0.475 144 Q N 4.189 123.913 119.800 -0.127 0.000 2.423 144 Q HA 0.622 4.962 4.340 0.000 0.000 0.278 144 Q C -1.008 174.858 176.000 -0.223 0.000 1.097 144 Q CA -0.568 55.161 55.803 -0.123 0.000 0.809 144 Q CB 2.692 31.381 28.738 -0.082 0.000 1.391 144 Q HN 0.983 nan 8.270 nan 0.000 0.428 145 I N -1.787 118.721 120.570 -0.103 0.000 2.354 145 I HA 0.441 4.611 4.170 0.000 0.000 0.292 145 I C -0.005 176.119 176.117 0.012 0.000 0.989 145 I CA -0.409 60.865 61.300 -0.043 0.000 1.188 145 I CB 0.877 39.042 38.000 0.275 0.000 1.342 145 I HN 0.426 nan 8.210 nan 0.000 0.457 146 H N 3.173 122.193 119.070 -0.084 0.000 2.505 146 H HA 0.421 4.977 4.556 0.000 0.000 0.358 146 H C -0.377 175.006 175.328 0.091 0.000 1.304 146 H CA -0.804 55.197 56.048 -0.078 0.000 1.393 146 H CB 1.154 30.710 29.762 -0.343 0.000 1.591 146 H HN 0.656 nan 8.280 nan 0.000 0.595 147 D N -0.069 120.473 120.400 0.237 0.000 2.384 147 D HA 0.156 4.796 4.640 0.000 0.000 0.257 147 D C 0.729 177.150 176.300 0.202 0.000 1.226 147 D CA -0.299 53.794 54.000 0.156 0.000 1.129 147 D CB 0.606 41.446 40.800 0.066 0.000 1.197 147 D HN 0.560 nan 8.370 nan 0.000 0.571 148 I N 0.543 121.175 120.570 0.104 0.000 6.395 148 I HA -0.234 3.936 4.170 0.000 0.000 0.126 148 I C -0.161 175.999 176.117 0.073 0.000 1.812 148 I CA -0.040 61.304 61.300 0.074 0.000 2.112 148 I CB -2.400 35.643 38.000 0.072 0.000 3.457 148 I HN 0.098 nan 8.210 nan 0.000 0.192 149 T N 1.318 115.918 114.554 0.077 0.000 2.939 149 T HA 0.354 4.704 4.350 0.000 0.000 0.312 149 T C 0.873 175.583 174.700 0.017 0.000 1.064 149 T CA 0.550 62.692 62.100 0.070 0.000 1.136 149 T CB 1.264 70.162 68.868 0.050 0.000 1.035 149 T HN 0.701 nan 8.240 nan 0.000 0.538 150 G N 1.078 109.875 108.800 -0.004 0.000 2.976 150 G HA2 0.435 4.395 3.960 0.000 0.000 0.276 150 G HA3 0.435 4.395 3.960 0.000 0.000 0.276 150 G C 0.237 175.119 174.900 -0.030 0.000 1.207 150 G CA -0.696 44.390 45.100 -0.023 0.000 0.803 150 G HN 0.393 nan 8.290 nan 0.000 0.572 151 K N 0.159 120.546 120.400 -0.022 0.000 2.076 151 K HA 0.159 4.479 4.320 0.000 0.000 0.204 151 K C 0.507 177.100 176.600 -0.011 0.000 1.051 151 K CA 1.600 57.884 56.287 -0.006 0.000 0.949 151 K CB -0.096 32.418 32.500 0.023 0.000 0.726 151 K HN 0.737 nan 8.250 nan 0.000 0.443 152 D N -2.578 117.815 120.400 -0.011 0.000 2.838 152 D HA 0.043 4.683 4.640 0.000 0.000 0.334 152 D C 0.686 176.958 176.300 -0.047 0.000 1.315 152 D CA -0.604 53.393 54.000 -0.005 0.000 0.917 152 D CB 0.170 41.032 40.800 0.103 0.000 1.435 152 D HN -0.133 nan 8.370 nan 0.000 0.517 153 c N -0.716 117.861 118.600 -0.039 0.000 2.422 153 c HA -0.068 4.502 4.570 0.000 0.000 0.279 153 c C 2.306 176.307 174.090 -0.149 0.000 1.305 153 c CA 1.361 57.615 56.329 -0.126 0.000 1.757 153 c CB -1.113 41.352 42.510 -0.074 0.000 1.962 153 c HN 0.604 nan 8.230 nan 0.000 0.499 154 Q N 0.958 120.705 119.800 -0.087 0.000 2.297 154 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 154 Q C 1.782 177.709 176.000 -0.122 0.000 0.962 154 Q CA 1.500 57.227 55.803 -0.128 0.000 0.879 154 Q CB -0.525 28.137 28.738 -0.128 0.000 0.947 154 Q HN 0.686 nan 8.270 nan 0.000 0.462 155 D N -0.873 119.471 120.400 -0.094 0.000 2.249 155 D HA -0.080 4.560 4.640 0.000 0.000 0.205 155 D C 1.584 177.820 176.300 -0.107 0.000 0.962 155 D CA 0.418 54.369 54.000 -0.083 0.000 0.860 155 D CB 0.353 41.123 40.800 -0.050 0.000 0.955 155 D HN 0.265 nan 8.370 nan 0.000 0.505 156 I N 1.858 122.336 120.570 -0.154 0.000 2.142 156 I HA -0.210 3.960 4.170 0.000 0.000 0.240 156 I C 2.564 178.562 176.117 -0.199 0.000 1.078 156 I CA 1.043 62.216 61.300 -0.213 0.000 1.343 156 I CB -1.381 36.347 38.000 -0.452 0.000 1.046 156 I HN -0.042 nan 8.210 nan 0.000 0.405 157 A N 0.232 122.922 122.820 -0.217 0.000 2.248 157 A HA -0.171 4.149 4.320 0.000 0.000 0.210 157 A C 1.889 179.396 177.584 -0.128 0.000 1.174 157 A CA 1.441 53.376 52.037 -0.171 0.000 0.750 157 A CB -0.909 17.983 19.000 -0.181 0.000 0.780 157 A HN 0.500 nan 8.150 nan 0.000 0.478 158 N N -0.789 117.841 118.700 -0.117 0.000 2.322 158 N HA 0.030 4.770 4.740 0.000 0.000 0.181 158 N C 0.425 175.892 175.510 -0.072 0.000 1.088 158 N CA 0.490 53.485 53.050 -0.093 0.000 0.885 158 N CB 0.295 38.729 38.487 -0.089 0.000 1.013 158 N HN 0.010 nan 8.380 nan 0.000 0.472 159 K N 0.430 120.787 120.400 -0.072 0.000 3.010 159 K HA 0.423 4.743 4.320 0.000 0.000 0.211 159 K C 0.408 176.980 176.600 -0.047 0.000 1.146 159 K CA -0.015 56.241 56.287 -0.052 0.000 1.070 159 K CB 0.364 32.838 32.500 -0.043 0.000 0.908 159 K HN 0.246 nan 8.250 nan 0.000 0.463 160 G N 1.312 110.080 108.800 -0.053 0.000 2.662 160 G HA2 -0.026 3.934 3.960 0.000 0.000 0.236 160 G HA3 -0.026 3.934 3.960 0.000 0.000 0.236 160 G C -0.766 174.104 174.900 -0.049 0.000 1.212 160 G CA 0.127 45.201 45.100 -0.043 0.000 0.968 160 G HN 0.807 nan 8.290 nan 0.000 0.576 161 A N -1.389 121.415 122.820 -0.027 0.000 2.410 161 A HA 0.268 4.588 4.320 0.000 0.000 0.677 161 A C 0.867 178.444 177.584 -0.012 0.000 0.182 161 A CA 2.146 54.182 52.037 -0.002 0.000 0.178 161 A CB -0.496 18.476 19.000 -0.047 0.000 3.914 161 A HN 1.767 nan 8.150 nan 0.000 0.540 162 K N 1.015 121.429 120.400 0.023 0.000 2.590 162 K HA 0.114 4.434 4.320 0.000 0.000 0.218 162 K C 0.605 177.240 176.600 0.059 0.000 1.536 162 K CA 0.450 56.746 56.287 0.016 0.000 1.013 162 K CB 0.283 32.782 32.500 -0.001 0.000 1.265 162 K HN 0.866 nan 8.250 nan 0.000 0.603 163 Q N 0.892 120.758 119.800 0.110 0.000 2.368 163 Q HA 0.235 4.575 4.340 0.000 0.000 0.237 163 Q C -0.320 175.825 176.000 0.242 0.000 0.987 163 Q CA 0.127 56.026 55.803 0.159 0.000 0.896 163 Q CB 0.989 29.822 28.738 0.159 0.000 1.241 163 Q HN -0.167 nan 8.270 nan 0.000 0.485 164 S N 0.918 116.729 115.700 0.186 0.000 2.891 164 S HA 0.427 4.897 4.470 0.000 0.000 0.186 164 S C -0.177 174.544 174.600 0.202 0.000 1.401 164 S CA -0.478 57.808 58.200 0.144 0.000 1.035 164 S CB 0.225 63.478 63.200 0.088 0.000 1.293 164 S HN 0.685 nan 8.310 nan 0.000 0.493 165 G N 1.171 110.106 108.800 0.224 0.000 3.243 165 G HA2 0.672 4.632 3.960 0.000 0.000 0.248 165 G HA3 0.672 4.632 3.960 0.000 0.000 0.248 165 G C -1.393 173.544 174.900 0.063 0.000 1.267 165 G CA -0.775 44.394 45.100 0.114 0.000 0.906 165 G HN 0.380 nan 8.290 nan 0.000 0.592 166 L N 0.002 121.117 121.223 -0.180 0.000 2.307 166 L HA 0.680 5.020 4.340 0.000 0.000 0.282 166 L C -0.726 175.930 176.870 -0.357 0.000 1.051 166 L CA -0.649 54.115 54.840 -0.128 0.000 0.804 166 L CB 0.762 42.715 42.059 -0.176 0.000 1.197 166 L HN 0.476 nan 8.230 nan 0.000 0.431 167 Y N 0.709 120.957 120.300 -0.086 0.000 2.944 167 Y HA 0.723 5.273 4.550 0.000 0.000 0.312 167 Y C -0.718 175.134 175.900 -0.079 0.000 1.417 167 Y CA -1.101 57.020 58.100 0.036 0.000 1.105 167 Y CB 1.043 39.555 38.460 0.087 0.000 1.364 167 Y HN 0.216 nan 8.280 nan 0.000 0.540 168 F N 1.222 121.253 119.950 0.135 0.000 2.551 168 F HA 0.704 5.231 4.527 0.000 0.000 0.316 168 F C -0.406 175.345 175.800 -0.081 0.000 1.089 168 F CA -1.066 56.922 58.000 -0.020 0.000 0.915 168 F CB 1.933 40.922 39.000 -0.018 0.000 1.186 168 F HN 0.286 nan 8.300 nan 0.000 0.456 169 I N -0.105 120.423 120.570 -0.069 0.000 2.994 169 I HA 0.643 4.813 4.170 0.000 0.000 0.306 169 I C -1.564 174.408 176.117 -0.242 0.000 1.195 169 I CA -0.937 60.271 61.300 -0.153 0.000 1.001 169 I CB 2.646 40.509 38.000 -0.227 0.000 1.244 169 I HN 0.562 nan 8.210 nan 0.000 0.437 170 K N 4.725 125.048 120.400 -0.128 0.000 2.764 170 K HA 0.520 4.840 4.320 0.000 0.000 0.239 170 K C -2.828 173.762 176.600 -0.017 0.000 1.048 170 K CA -1.366 54.877 56.287 -0.074 0.000 1.057 170 K CB 1.539 34.038 32.500 -0.003 0.000 1.251 170 K HN 0.421 nan 8.250 nan 0.000 0.524 171 P HA -0.092 nan 4.420 nan 0.000 0.264 171 P C 0.891 178.213 177.300 0.038 0.000 1.179 171 P CA 0.101 63.219 63.100 0.030 0.000 0.763 171 P CB 0.633 32.369 31.700 0.061 0.000 0.806 172 L N 2.571 123.811 121.223 0.027 0.000 1.956 172 L HA -0.276 4.064 4.340 0.000 0.000 0.216 172 L C 2.218 179.107 176.870 0.033 0.000 1.073 172 L CA 1.952 56.808 54.840 0.027 0.000 0.762 172 L CB -0.981 41.092 42.059 0.023 0.000 0.889 172 L HN 0.440 nan 8.230 nan 0.000 0.433 173 K N 0.401 120.818 120.400 0.028 0.000 1.991 173 K HA -0.096 4.224 4.320 0.000 0.000 0.212 173 K C 1.368 178.001 176.600 0.054 0.000 1.049 173 K CA 1.326 57.634 56.287 0.034 0.000 0.932 173 K CB -0.390 32.121 32.500 0.018 0.000 0.717 173 K HN 0.349 nan 8.250 nan 0.000 0.441 174 A N 1.866 124.728 122.820 0.071 0.000 2.372 174 A HA 0.215 4.535 4.320 0.000 0.000 0.271 174 A C -0.034 177.607 177.584 0.096 0.000 1.470 174 A CA -0.076 52.018 52.037 0.095 0.000 0.827 174 A CB -0.030 19.048 19.000 0.130 0.000 1.405 174 A HN 0.534 nan 8.150 nan 0.000 0.536 175 N N -2.693 116.075 118.700 0.114 0.000 2.647 175 N HA 0.499 5.239 4.740 0.000 0.000 0.266 175 N C -1.989 173.610 175.510 0.150 0.000 1.373 175 N CA -0.893 52.222 53.050 0.108 0.000 0.807 175 N CB 0.669 39.202 38.487 0.076 0.000 1.513 175 N HN 0.553 nan 8.380 nan 0.000 0.505 176 Q N -0.870 119.009 119.800 0.132 0.000 2.915 176 Q HA -0.175 4.165 4.340 0.000 0.000 0.119 176 Q C -1.143 175.016 176.000 0.265 0.000 1.545 176 Q CA 0.595 56.496 55.803 0.164 0.000 0.443 176 Q CB -1.535 27.293 28.738 0.150 0.000 0.637 176 Q HN 0.893 nan 8.270 nan 0.000 0.319 177 Q N 1.932 121.854 119.800 0.204 0.000 2.500 177 Q HA 0.797 5.137 4.340 0.000 0.000 0.215 177 Q C 0.165 176.345 176.000 0.299 0.000 1.062 177 Q CA -0.152 55.730 55.803 0.131 0.000 0.996 177 Q CB 0.444 29.247 28.738 0.107 0.000 1.239 177 Q HN 0.551 nan 8.270 nan 0.000 0.578 178 F N -3.233 116.782 119.950 0.108 0.000 2.654 178 F HA 0.513 5.040 4.527 0.000 0.000 0.308 178 F C -1.393 174.271 175.800 -0.227 0.000 1.108 178 F CA -1.699 56.288 58.000 -0.021 0.000 0.957 178 F CB 0.351 39.330 39.000 -0.035 0.000 1.309 178 F HN 0.320 nan 8.300 nan 0.000 0.446 179 L N 2.330 123.364 121.223 -0.316 0.000 2.506 179 L HA 0.513 4.853 4.340 0.000 0.000 0.281 179 L C -0.195 176.569 176.870 -0.177 0.000 1.228 179 L CA 0.277 54.812 54.840 -0.507 0.000 0.850 179 L CB 0.963 42.738 42.059 -0.473 0.000 1.110 179 L HN 0.659 nan 8.230 nan 0.000 0.496 180 V N 1.072 120.896 119.914 -0.150 0.000 2.663 180 V HA 0.182 4.302 4.120 0.000 0.000 0.286 180 V C -0.845 175.305 176.094 0.094 0.000 1.085 180 V CA -1.011 61.294 62.300 0.009 0.000 0.916 180 V CB 0.481 32.310 31.823 0.011 0.000 1.039 180 V HN 0.529 nan 8.190 nan 0.000 0.453 181 Y N 4.463 124.736 120.300 -0.045 0.000 2.754 181 Y HA 0.383 4.933 4.550 0.000 0.000 0.349 181 Y C 0.826 176.809 175.900 0.139 0.000 1.179 181 Y CA -0.085 58.027 58.100 0.019 0.000 1.538 181 Y CB -0.118 38.317 38.460 -0.042 0.000 1.200 181 Y HN 0.908 nan 8.280 nan 0.000 0.522 182 c N 4.227 122.720 118.600 -0.178 0.000 2.749 182 c HA 0.399 4.969 4.570 0.000 0.000 0.296 182 c C 0.386 174.166 174.090 -0.517 0.000 2.037 182 c CA -0.463 55.736 56.329 -0.217 0.000 1.942 182 c CB 0.414 42.863 42.510 -0.101 0.000 1.929 182 c HN 0.878 nan 8.230 nan 0.000 0.552 183 E N -0.290 119.791 120.200 -0.200 0.000 2.665 183 E HA 0.264 4.614 4.350 0.000 0.000 0.396 183 E C -1.634 174.979 176.600 0.022 0.000 1.050 183 E CA -0.042 56.287 56.400 -0.118 0.000 0.731 183 E CB -0.160 29.521 29.700 -0.032 0.000 1.568 183 E HN 0.571 nan 8.360 nan 0.000 0.385 184 I N 4.234 124.797 120.570 -0.013 0.000 2.294 184 I HA 0.121 4.291 4.170 0.000 0.000 0.295 184 I C 0.905 177.024 176.117 0.003 0.000 1.098 184 I CA -0.465 60.817 61.300 -0.029 0.000 1.277 184 I CB 0.687 38.663 38.000 -0.041 0.000 1.434 184 I HN 0.488 nan 8.210 nan 0.000 0.498 185 D N 4.360 124.765 120.400 0.009 0.000 2.384 185 D HA -0.100 4.540 4.640 0.000 0.000 0.222 185 D C 1.568 177.865 176.300 -0.004 0.000 0.976 185 D CA 1.007 55.022 54.000 0.025 0.000 0.915 185 D CB 0.036 40.861 40.800 0.043 0.000 0.896 185 D HN 0.770 nan 8.370 nan 0.000 0.523 186 G N -0.450 108.333 108.800 -0.027 0.000 2.267 186 G HA2 -0.384 3.576 3.960 0.000 0.000 0.257 186 G HA3 -0.384 3.576 3.960 0.000 0.000 0.257 186 G C 1.377 176.250 174.900 -0.045 0.000 0.998 186 G CA 0.527 45.609 45.100 -0.031 0.000 0.620 186 G HN 0.376 nan 8.290 nan 0.000 0.529 187 S N 0.170 115.838 115.700 -0.052 0.000 2.500 187 S HA 0.308 4.778 4.470 0.000 0.000 0.239 187 S C 2.067 176.618 174.600 -0.081 0.000 0.989 187 S CA 1.931 60.095 58.200 -0.060 0.000 0.951 187 S CB -0.218 62.945 63.200 -0.062 0.000 0.759 187 S HN 2.235 nan 8.310 nan 0.000 0.523 188 G N 0.844 109.586 108.800 -0.097 0.000 2.198 188 G HA2 -0.139 3.821 3.960 0.000 0.000 0.156 188 G HA3 -0.139 3.821 3.960 0.000 0.000 0.156 188 G C -0.403 174.404 174.900 -0.154 0.000 1.012 188 G CA -0.675 44.359 45.100 -0.110 0.000 0.692 188 G HN 0.504 nan 8.290 nan 0.000 0.492 189 N N -0.461 118.126 118.700 -0.188 0.000 2.362 189 N HA 0.643 5.383 4.740 0.000 0.000 0.299 189 N C -0.160 175.186 175.510 -0.273 0.000 1.170 189 N CA -0.237 52.641 53.050 -0.287 0.000 0.825 189 N CB 2.022 40.267 38.487 -0.403 0.000 1.299 189 N HN 0.367 nan 8.380 nan 0.000 0.502 190 G N 1.097 109.706 108.800 -0.318 0.000 2.954 190 G HA2 0.256 4.216 3.960 0.000 0.000 0.290 190 G HA3 0.256 4.216 3.960 0.000 0.000 0.290 190 G C -1.210 173.591 174.900 -0.166 0.000 1.574 190 G CA -0.578 44.393 45.100 -0.216 0.000 1.088 190 G HN 0.480 nan 8.290 nan 0.000 0.557 191 W N 0.874 122.127 121.300 -0.079 0.000 2.042 191 W HA 0.425 5.085 4.660 0.000 0.000 0.358 191 W C 1.105 177.595 176.519 -0.049 0.000 1.325 191 W CA 0.265 57.582 57.345 -0.046 0.000 1.311 191 W CB 1.138 30.565 29.460 -0.054 0.000 1.210 191 W HN 0.383 nan 8.180 nan 0.000 0.620 192 T N 1.402 116.170 114.554 0.356 0.000 3.418 192 T HA 0.272 4.622 4.350 0.000 0.000 0.315 192 T C -0.657 174.184 174.700 0.235 0.000 1.447 192 T CA -0.773 61.457 62.100 0.216 0.000 1.641 192 T CB -0.912 68.069 68.868 0.188 0.000 0.904 192 T HN 0.431 nan 8.240 nan 0.000 0.640 193 V N 2.828 122.840 119.914 0.163 0.000 2.814 193 V HA 0.315 4.435 4.120 0.000 0.000 0.307 193 V C 0.810 176.994 176.094 0.150 0.000 1.089 193 V CA 0.480 62.813 62.300 0.056 0.000 1.212 193 V CB -0.449 31.426 31.823 0.086 0.000 0.912 193 V HN 0.724 nan 8.190 nan 0.000 0.497 194 F N 0.348 120.269 119.950 -0.048 0.000 2.767 194 F HA 0.543 5.070 4.527 0.000 0.000 0.323 194 F C 0.338 175.841 175.800 -0.494 0.000 1.091 194 F CA -0.164 57.725 58.000 -0.184 0.000 1.192 194 F CB 0.112 38.925 39.000 -0.311 0.000 1.056 194 F HN 0.688 nan 8.300 nan 0.000 0.571 195 Q N 1.978 121.272 119.800 -0.843 0.000 2.353 195 Q HA 0.485 4.825 4.340 0.000 0.000 0.275 195 Q C -2.097 173.498 176.000 -0.675 0.000 1.029 195 Q CA -0.449 54.912 55.803 -0.737 0.000 0.848 195 Q CB 2.899 31.477 28.738 -0.265 0.000 1.390 195 Q HN 0.314 nan 8.270 nan 0.000 0.401 196 K N 1.926 121.952 120.400 -0.623 0.000 2.542 196 K HA 0.584 4.904 4.320 0.000 0.000 0.259 196 K C -1.773 174.771 176.600 -0.095 0.000 0.932 196 K CA -0.304 55.787 56.287 -0.326 0.000 0.820 196 K CB 1.577 33.910 32.500 -0.278 0.000 1.345 196 K HN 0.602 nan 8.250 nan 0.000 0.432 197 R N 4.234 124.714 120.500 -0.033 0.000 2.538 197 R HA 0.519 4.859 4.340 0.000 0.000 0.292 197 R C -0.761 175.527 176.300 -0.019 0.000 1.008 197 R CA -0.695 55.425 56.100 0.033 0.000 0.896 197 R CB 1.114 31.468 30.300 0.089 0.000 1.187 197 R HN 0.478 nan 8.270 nan 0.000 0.440 198 L N 0.062 121.231 121.223 -0.089 0.000 2.959 198 L HA 0.296 4.636 4.340 0.000 0.000 0.222 198 L C 1.253 177.908 176.870 -0.358 0.000 1.653 198 L CA -0.462 54.298 54.840 -0.133 0.000 2.504 198 L CB -0.436 41.572 42.059 -0.085 0.000 2.343 198 L HN 0.378 nan 8.230 nan 0.000 0.729 199 D N 0.938 121.191 120.400 -0.246 0.000 3.348 199 D HA -0.312 4.328 4.640 0.000 0.000 0.303 199 D C 1.425 177.329 176.300 -0.659 0.000 1.138 199 D CA 2.872 56.710 54.000 -0.270 0.000 1.017 199 D CB -0.557 40.152 40.800 -0.152 0.000 1.037 199 D HN 0.826 nan 8.370 nan 0.000 0.525 200 G N -1.629 106.762 108.800 -0.682 0.000 2.296 200 G HA2 -0.183 3.777 3.960 0.000 0.000 0.188 200 G HA3 -0.183 3.777 3.960 0.000 0.000 0.188 200 G C 0.059 174.827 174.900 -0.219 0.000 1.000 200 G CA 0.426 45.007 45.100 -0.865 0.000 0.672 200 G HN 0.376 nan 8.290 nan 0.000 0.483 201 S N 0.529 116.144 115.700 -0.143 0.000 2.464 201 S HA 0.614 5.084 4.470 0.000 0.000 0.313 201 S C 0.524 175.112 174.600 -0.021 0.000 1.078 201 S CA 0.310 58.480 58.200 -0.050 0.000 1.096 201 S CB 1.595 64.775 63.200 -0.033 0.000 1.032 201 S HN 1.225 nan 8.310 nan 0.000 0.498 202 V N 2.200 122.103 119.914 -0.018 0.000 3.142 202 V HA 0.115 4.235 4.120 0.000 0.000 0.250 202 V C -1.012 174.990 176.094 -0.154 0.000 1.774 202 V CA 0.508 62.781 62.300 -0.046 0.000 1.003 202 V CB -0.470 31.347 31.823 -0.010 0.000 0.935 202 V HN 0.772 nan 8.190 nan 0.000 0.371 203 D N -0.741 119.617 120.400 -0.069 0.000 10.877 203 D HA -0.182 4.458 4.640 0.000 0.000 0.348 203 D C -0.470 175.647 176.300 -0.304 0.000 3.124 203 D CA 1.425 55.372 54.000 -0.088 0.000 2.670 203 D CB -1.004 39.692 40.800 -0.175 0.000 1.183 203 D HN 0.362 nan 8.370 nan 0.000 0.937 204 F N 0.278 120.094 119.950 -0.223 0.000 2.871 204 F HA 0.236 4.763 4.527 0.000 0.000 0.344 204 F C 1.347 177.044 175.800 -0.172 0.000 1.078 204 F CA -0.485 57.349 58.000 -0.276 0.000 1.149 204 F CB 0.440 39.493 39.000 0.088 0.000 1.087 204 F HN 0.093 nan 8.300 nan 0.000 0.557 205 K N 2.474 122.875 120.400 0.001 0.000 3.256 205 K HA 0.027 4.347 4.320 0.000 0.000 0.285 205 K C -0.243 176.266 176.600 -0.152 0.000 1.086 205 K CA 0.359 56.637 56.287 -0.014 0.000 1.125 205 K CB -0.407 32.056 32.500 -0.063 0.000 1.292 205 K HN 0.039 nan 8.250 nan 0.000 0.312 206 K N 1.653 121.996 120.400 -0.095 0.000 2.123 206 K HA 0.134 4.454 4.320 0.000 0.000 0.259 206 K C 0.175 176.883 176.600 0.180 0.000 0.960 206 K CA -0.817 55.380 56.287 -0.150 0.000 0.872 206 K CB 1.088 33.289 32.500 -0.498 0.000 1.079 206 K HN 0.240 nan 8.250 nan 0.000 0.440 207 N N 0.503 119.280 118.700 0.128 0.000 2.240 207 N HA -0.111 4.629 4.740 0.000 0.000 0.250 207 N C 1.008 176.811 175.510 0.488 0.000 1.316 207 N CA -0.256 53.020 53.050 0.375 0.000 0.894 207 N CB 0.221 38.912 38.487 0.341 0.000 1.101 207 N HN 0.722 nan 8.380 nan 0.000 0.491 208 W N 0.115 121.592 121.300 0.295 0.000 2.348 208 W HA -0.129 4.531 4.660 0.000 0.000 0.324 208 W C 1.684 178.365 176.519 0.270 0.000 1.209 208 W CA 1.242 58.751 57.345 0.273 0.000 1.275 208 W CB -0.517 29.061 29.460 0.197 0.000 1.175 208 W HN 0.459 nan 8.180 nan 0.000 0.461 209 I N 1.214 122.006 120.570 0.369 0.000 2.185 209 I HA -0.430 3.740 4.170 0.000 0.000 0.246 209 I C 2.644 178.803 176.117 0.071 0.000 1.088 209 I CA 1.842 63.252 61.300 0.184 0.000 1.347 209 I CB -0.902 37.230 38.000 0.220 0.000 1.041 209 I HN 0.196 nan 8.210 nan 0.000 0.415 210 Q N -0.370 119.505 119.800 0.126 0.000 2.135 210 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 210 Q C 2.143 178.206 176.000 0.105 0.000 0.981 210 Q CA 1.845 57.706 55.803 0.098 0.000 0.856 210 Q CB -0.170 28.605 28.738 0.062 0.000 0.902 210 Q HN 0.550 nan 8.270 nan 0.000 0.425 211 Y N 0.434 120.728 120.300 -0.009 0.000 2.395 211 Y HA -0.110 4.440 4.550 0.000 0.000 0.293 211 Y C 2.290 177.983 175.900 -0.346 0.000 1.123 211 Y CA 0.993 59.009 58.100 -0.141 0.000 1.227 211 Y CB 0.182 38.509 38.460 -0.222 0.000 1.012 211 Y HN -0.025 nan 8.280 nan 0.000 0.552 212 K N 0.192 120.405 120.400 -0.312 0.000 2.217 212 K HA -0.135 4.185 4.320 0.000 0.000 0.202 212 K C 1.147 177.595 176.600 -0.254 0.000 1.051 212 K CA 1.350 57.387 56.287 -0.416 0.000 0.952 212 K CB 0.181 32.504 32.500 -0.296 0.000 0.736 212 K HN 0.151 nan 8.250 nan 0.000 0.453 213 E N 0.075 120.186 120.200 -0.148 0.000 2.460 213 E HA 0.120 4.470 4.350 0.000 0.000 0.200 213 E C 0.301 176.819 176.600 -0.137 0.000 1.011 213 E CA 0.615 56.937 56.400 -0.131 0.000 0.912 213 E CB 0.938 30.597 29.700 -0.068 0.000 0.953 213 E HN 0.492 nan 8.360 nan 0.000 0.494 214 G N 1.412 110.140 108.800 -0.120 0.000 2.705 214 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 214 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 214 G C -0.391 174.401 174.900 -0.180 0.000 1.285 214 G CA -0.286 44.693 45.100 -0.202 0.000 0.800 214 G HN 0.129 nan 8.290 nan 0.000 0.611 215 F N -0.756 119.131 119.950 -0.105 0.000 2.790 215 F HA 0.960 5.487 4.527 0.000 0.000 0.337 215 F C 1.024 176.702 175.800 -0.202 0.000 1.163 215 F CA -0.414 57.457 58.000 -0.214 0.000 0.997 215 F CB 0.653 39.450 39.000 -0.339 0.000 1.437 215 F HN 2.430 nan 8.300 nan 0.000 0.512 216 G N 0.369 109.136 108.800 -0.055 0.000 2.693 216 G HA2 0.194 4.154 3.960 0.000 0.000 0.226 216 G HA3 0.194 4.154 3.960 0.000 0.000 0.226 216 G C -1.661 172.995 174.900 -0.406 0.000 1.354 216 G CA -0.077 44.849 45.100 -0.290 0.000 0.873 216 G HN 1.494 nan 8.290 nan 0.000 0.562 217 H N -1.693 117.378 119.070 0.001 0.000 2.946 217 H HA 0.787 5.343 4.556 0.000 0.000 0.365 217 H C -0.205 174.930 175.328 -0.321 0.000 1.197 217 H CA -1.054 54.917 56.048 -0.127 0.000 1.131 217 H CB 0.969 30.669 29.762 -0.103 0.000 1.849 217 H HN 0.583 nan 8.280 nan 0.000 0.555 218 L N 0.386 121.421 121.223 -0.314 0.000 2.344 218 L HA 0.704 5.044 4.340 0.000 0.000 0.272 218 L C 0.329 176.972 176.870 -0.379 0.000 1.035 218 L CA -0.387 54.085 54.840 -0.613 0.000 0.807 218 L CB 1.831 43.542 42.059 -0.580 0.000 1.237 218 L HN 0.661 nan 8.230 nan 0.000 0.442 219 S N 0.346 115.786 115.700 -0.433 0.000 2.546 219 S HA 0.581 5.051 4.470 0.000 0.000 0.274 219 S C -2.284 172.140 174.600 -0.293 0.000 1.121 219 S CA -1.227 56.787 58.200 -0.310 0.000 0.887 219 S CB 1.846 64.889 63.200 -0.261 0.000 1.094 219 S HN 0.316 nan 8.310 nan 0.000 0.474 220 P HA -0.038 nan 4.420 nan 0.000 0.213 220 P C 1.325 178.623 177.300 -0.004 0.000 1.170 220 P CA 1.670 64.733 63.100 -0.062 0.000 0.893 220 P CB -0.151 31.497 31.700 -0.087 0.000 0.784 221 T N -1.585 112.935 114.554 -0.056 0.000 2.778 221 T HA -0.064 4.286 4.350 0.000 0.000 0.269 221 T C 1.439 176.105 174.700 -0.056 0.000 1.050 221 T CA 1.746 63.830 62.100 -0.027 0.000 1.137 221 T CB -1.288 67.551 68.868 -0.049 0.000 0.860 221 T HN 0.411 nan 8.240 nan 0.000 0.468 222 G N 1.830 110.458 108.800 -0.288 0.000 2.149 222 G HA2 -0.220 3.740 3.960 0.000 0.000 0.235 222 G HA3 -0.220 3.740 3.960 0.000 0.000 0.235 222 G C 0.187 174.910 174.900 -0.295 0.000 1.018 222 G CA 0.168 44.882 45.100 -0.643 0.000 0.728 222 G HN 0.819 nan 8.290 nan 0.000 0.508 223 T N -1.992 112.444 114.554 -0.198 0.000 3.064 223 T HA 0.651 5.001 4.350 0.000 0.000 0.367 223 T C -0.411 174.239 174.700 -0.084 0.000 1.202 223 T CA 0.069 62.108 62.100 -0.102 0.000 1.133 223 T CB 2.009 70.835 68.868 -0.070 0.000 1.074 223 T HN 1.413 nan 8.240 nan 0.000 0.519 224 T N 1.992 116.532 114.554 -0.023 0.000 4.242 224 T HA 0.123 4.474 4.350 0.000 0.000 0.422 224 T C -1.045 173.788 174.700 0.221 0.000 1.136 224 T CA -0.534 61.593 62.100 0.044 0.000 1.071 224 T CB 0.819 69.674 68.868 -0.023 0.000 1.260 224 T HN 0.639 nan 8.240 nan 0.000 0.453 225 E N 3.017 123.318 120.200 0.168 0.000 2.467 225 E HA 0.483 4.833 4.350 0.000 0.000 0.264 225 E C -0.329 176.464 176.600 0.320 0.000 1.020 225 E CA 0.538 57.050 56.400 0.187 0.000 0.945 225 E CB 0.384 30.170 29.700 0.144 0.000 0.942 225 E HN 0.542 nan 8.360 nan 0.000 0.449 226 F N 0.260 120.253 119.950 0.072 0.000 2.740 226 F HA 0.304 4.831 4.527 0.000 0.000 0.312 226 F C -2.250 173.542 175.800 -0.012 0.000 1.121 226 F CA -1.225 56.756 58.000 -0.031 0.000 0.977 226 F CB 0.807 39.772 39.000 -0.059 0.000 1.265 226 F HN 0.484 nan 8.300 nan 0.000 0.443 227 W N 7.190 128.223 121.300 -0.445 0.000 2.393 227 W HA 0.425 5.085 4.660 0.000 0.000 0.315 227 W C -0.063 176.247 176.519 -0.349 0.000 1.009 227 W CA -0.997 56.043 57.345 -0.508 0.000 1.313 227 W CB 1.669 30.543 29.460 -0.977 0.000 1.269 227 W HN 0.954 nan 8.180 nan 0.000 0.420 228 L N 4.956 125.964 121.223 -0.359 0.000 2.013 228 L HA -0.034 4.306 4.340 0.000 0.000 0.239 228 L C 1.107 177.775 176.870 -0.337 0.000 1.100 228 L CA 3.215 57.923 54.840 -0.220 0.000 0.826 228 L CB -0.790 41.179 42.059 -0.150 0.000 0.921 228 L HN 0.638 nan 8.230 nan 0.000 0.445 229 G N -3.024 105.473 108.800 -0.505 0.000 2.046 229 G HA2 -0.006 3.954 3.960 0.000 0.000 0.245 229 G HA3 -0.006 3.954 3.960 0.000 0.000 0.245 229 G C -0.057 174.629 174.900 -0.357 0.000 1.723 229 G CA -0.068 44.874 45.100 -0.263 0.000 0.909 229 G HN 0.151 nan 8.290 nan 0.000 0.737 230 N N 0.663 119.161 118.700 -0.336 0.000 2.096 230 N HA -0.206 4.534 4.740 0.000 0.000 0.195 230 N C 1.842 176.859 175.510 -0.821 0.000 1.017 230 N CA 1.928 54.500 53.050 -0.795 0.000 0.870 230 N CB 0.121 37.678 38.487 -1.549 0.000 1.024 230 N HN 0.724 nan 8.380 nan 0.000 0.434 231 E N 1.313 121.133 120.200 -0.634 0.000 2.047 231 E HA -0.060 4.290 4.350 0.000 0.000 0.191 231 E C 1.717 178.198 176.600 -0.198 0.000 0.987 231 E CA 1.254 57.497 56.400 -0.262 0.000 0.799 231 E CB 0.038 29.648 29.700 -0.151 0.000 0.752 231 E HN 0.322 nan 8.360 nan 0.000 0.449 232 K N 0.192 120.379 120.400 -0.355 0.000 1.978 232 K HA -0.151 4.169 4.320 0.000 0.000 0.214 232 K C 2.289 178.781 176.600 -0.181 0.000 1.049 232 K CA 1.868 57.931 56.287 -0.374 0.000 0.939 232 K CB -0.570 31.610 32.500 -0.534 0.000 0.721 232 K HN 0.160 nan 8.250 nan 0.000 0.441 233 I N 0.795 121.196 120.570 -0.282 0.000 2.147 233 I HA -0.398 3.772 4.170 0.000 0.000 0.245 233 I C 2.662 178.620 176.117 -0.265 0.000 1.059 233 I CA 1.904 62.991 61.300 -0.355 0.000 1.320 233 I CB -0.688 36.961 38.000 -0.584 0.000 1.021 233 I HN 0.328 nan 8.210 nan 0.000 0.415 234 H N 1.633 120.565 119.070 -0.229 0.000 2.325 234 H HA -0.169 4.387 4.556 0.000 0.000 0.296 234 H C 2.146 177.394 175.328 -0.133 0.000 1.053 234 H CA 2.078 58.047 56.048 -0.132 0.000 1.204 234 H CB -0.646 29.145 29.762 0.048 0.000 1.383 234 H HN 0.142 nan 8.280 nan 0.000 0.532 235 L N -0.293 120.762 121.223 -0.280 0.000 2.198 235 L HA -0.273 4.067 4.340 0.000 0.000 0.218 235 L C 2.689 179.416 176.870 -0.239 0.000 1.084 235 L CA 1.686 56.377 54.840 -0.249 0.000 0.779 235 L CB -0.640 41.429 42.059 0.017 0.000 0.890 235 L HN 0.427 nan 8.230 nan 0.000 0.439 236 I N -1.280 119.150 120.570 -0.234 0.000 2.333 236 I HA -0.183 3.987 4.170 0.000 0.000 0.246 236 I C 2.202 177.908 176.117 -0.685 0.000 1.106 236 I CA 1.156 62.272 61.300 -0.307 0.000 1.411 236 I CB -0.105 37.773 38.000 -0.203 0.000 1.082 236 I HN 0.105 nan 8.210 nan 0.000 0.420 237 S N -0.605 114.692 115.700 -0.671 0.000 2.558 237 S HA 0.010 4.480 4.470 0.000 0.000 0.217 237 S C 1.710 176.049 174.600 -0.436 0.000 0.975 237 S CA 0.761 58.500 58.200 -0.769 0.000 0.912 237 S CB 0.055 62.875 63.200 -0.633 0.000 0.776 237 S HN 0.416 nan 8.310 nan 0.000 0.526 238 T N 1.988 116.299 114.554 -0.405 0.000 3.046 238 T HA 0.038 4.388 4.350 0.000 0.000 0.242 238 T C 0.605 175.236 174.700 -0.117 0.000 1.018 238 T CA -0.102 61.843 62.100 -0.258 0.000 1.131 238 T CB -0.166 68.447 68.868 -0.425 0.000 0.904 238 T HN 0.625 nan 8.240 nan 0.000 0.459 239 Q N 2.746 122.471 119.800 -0.124 0.000 2.757 239 Q HA 0.136 4.476 4.340 0.000 0.000 0.366 239 Q C -0.116 175.920 176.000 0.061 0.000 1.083 239 Q CA 0.277 56.069 55.803 -0.018 0.000 1.146 239 Q CB -0.356 28.382 28.738 0.000 0.000 1.060 239 Q HN 0.249 nan 8.270 nan 0.000 0.416 240 S N 1.280 117.007 115.700 0.044 0.000 3.585 240 S HA -0.186 4.284 4.470 0.000 0.000 0.638 240 S C 0.361 174.995 174.600 0.056 0.000 2.340 240 S CA 0.319 58.550 58.200 0.052 0.000 2.517 240 S CB -1.237 62.001 63.200 0.063 0.000 0.329 240 S HN 1.284 nan 8.310 nan 0.000 1.795 241 A N 0.121 122.970 122.820 0.048 0.000 2.423 241 A HA 0.478 4.798 4.320 0.000 0.000 0.246 241 A C 0.681 178.296 177.584 0.050 0.000 1.278 241 A CA 0.095 52.159 52.037 0.044 0.000 0.903 241 A CB -0.702 18.317 19.000 0.030 0.000 0.997 241 A HN 0.765 nan 8.150 nan 0.000 0.510 242 I N -1.058 119.550 120.570 0.063 0.000 2.379 242 I HA 0.404 4.574 4.170 0.000 0.000 0.290 242 I C -2.842 173.311 176.117 0.060 0.000 1.063 242 I CA -2.077 59.240 61.300 0.029 0.000 1.351 242 I CB 0.493 38.470 38.000 -0.039 0.000 1.410 242 I HN -0.116 nan 8.210 nan 0.000 0.505 243 P HA 0.213 nan 4.420 nan 0.000 0.271 243 P C -1.347 176.011 177.300 0.095 0.000 1.218 243 P CA 0.350 63.507 63.100 0.095 0.000 0.780 243 P CB 0.324 32.016 31.700 -0.014 0.000 0.901 244 Y N 0.456 120.837 120.300 0.135 0.000 2.549 244 Y HA 0.664 5.214 4.550 0.000 0.000 0.339 244 Y C 0.473 176.561 175.900 0.313 0.000 1.053 244 Y CA -0.598 57.630 58.100 0.212 0.000 1.105 244 Y CB 1.719 40.283 38.460 0.175 0.000 1.258 244 Y HN 0.358 nan 8.280 nan 0.000 0.478 245 A N 1.913 125.033 122.820 0.501 0.000 2.386 245 A HA 0.826 5.146 4.320 0.000 0.000 0.308 245 A C -2.073 175.772 177.584 0.435 0.000 1.128 245 A CA -0.674 51.627 52.037 0.440 0.000 0.789 245 A CB 1.511 20.736 19.000 0.375 0.000 1.325 245 A HN 0.625 nan 8.150 nan 0.000 0.437 246 L N 0.252 121.597 121.223 0.203 0.000 2.381 246 L HA 0.790 5.130 4.340 0.000 0.000 0.268 246 L C -0.237 176.607 176.870 -0.043 0.000 0.997 246 L CA -0.391 54.418 54.840 -0.052 0.000 0.818 246 L CB 1.860 43.510 42.059 -0.682 0.000 1.310 246 L HN 0.736 nan 8.230 nan 0.000 0.416 247 R N 4.220 124.571 120.500 -0.248 0.000 2.402 247 R HA 0.508 4.848 4.340 0.000 0.000 0.290 247 R C -1.517 174.575 176.300 -0.347 0.000 1.321 247 R CA -0.539 55.376 56.100 -0.309 0.000 1.283 247 R CB 0.839 30.768 30.300 -0.618 0.000 1.111 247 R HN 0.590 nan 8.270 nan 0.000 0.578 248 V N 4.413 124.194 119.914 -0.222 0.000 2.266 248 V HA 0.002 4.122 4.120 0.000 0.000 0.240 248 V C 0.607 176.415 176.094 -0.475 0.000 1.225 248 V CA 0.387 62.488 62.300 -0.332 0.000 1.237 248 V CB -0.058 31.568 31.823 -0.329 0.000 1.343 248 V HN 0.665 nan 8.190 nan 0.000 0.496 249 E N 4.768 124.712 120.200 -0.427 0.000 2.301 249 E HA 0.609 4.959 4.350 0.000 0.000 0.275 249 E C -0.776 175.585 176.600 -0.398 0.000 1.030 249 E CA -0.485 55.665 56.400 -0.417 0.000 0.852 249 E CB 0.975 30.468 29.700 -0.345 0.000 1.060 249 E HN 0.613 nan 8.360 nan 0.000 0.401 250 L N 1.779 122.742 121.223 -0.432 0.000 2.251 250 L HA 0.692 5.032 4.340 0.000 0.000 0.244 250 L C -0.493 176.253 176.870 -0.207 0.000 1.095 250 L CA -1.107 53.540 54.840 -0.321 0.000 0.910 250 L CB 1.669 43.514 42.059 -0.355 0.000 1.516 250 L HN 0.580 nan 8.230 nan 0.000 0.429 251 E N 0.161 120.323 120.200 -0.063 0.000 2.400 251 E HA 0.248 4.598 4.350 0.000 0.000 0.285 251 E C -2.219 174.386 176.600 0.008 0.000 1.005 251 E CA -0.578 55.842 56.400 0.032 0.000 0.816 251 E CB 2.341 32.001 29.700 -0.066 0.000 1.220 251 E HN 0.754 nan 8.360 nan 0.000 0.426 252 D N 1.087 121.553 120.400 0.109 0.000 2.437 252 D HA 0.255 4.895 4.640 0.000 0.000 0.259 252 D C 0.126 176.389 176.300 -0.062 0.000 1.118 252 D CA -0.514 53.506 54.000 0.034 0.000 1.017 252 D CB 0.273 41.212 40.800 0.233 0.000 1.120 252 D HN 0.471 nan 8.370 nan 0.000 0.541 253 W N -0.737 120.634 121.300 0.119 0.000 3.466 253 W HA 0.208 4.868 4.660 0.000 0.000 0.323 253 W C 1.246 177.827 176.519 0.103 0.000 1.264 253 W CA -0.216 57.191 57.345 0.102 0.000 1.750 253 W CB -0.783 28.739 29.460 0.103 0.000 1.040 253 W HN 0.497 nan 8.180 nan 0.000 0.742 254 N N -0.393 118.451 118.700 0.240 0.000 2.511 254 N HA 0.158 4.898 4.740 0.000 0.000 0.190 254 N C 1.828 177.408 175.510 0.117 0.000 1.037 254 N CA 1.834 54.982 53.050 0.164 0.000 0.895 254 N CB 0.206 38.773 38.487 0.134 0.000 1.149 254 N HN -0.000 nan 8.380 nan 0.000 0.437 255 G N -0.539 108.320 108.800 0.098 0.000 2.624 255 G HA2 -0.141 3.819 3.960 0.000 0.000 0.190 255 G HA3 -0.141 3.819 3.960 0.000 0.000 0.190 255 G C -0.092 174.854 174.900 0.076 0.000 1.008 255 G CA -0.457 44.683 45.100 0.066 0.000 0.731 255 G HN 0.251 nan 8.290 nan 0.000 0.478 256 R N 1.278 121.849 120.500 0.118 0.000 2.582 256 R HA 0.575 4.915 4.340 0.000 0.000 0.271 256 R C 0.438 176.864 176.300 0.210 0.000 1.078 256 R CA 0.847 57.038 56.100 0.151 0.000 1.127 256 R CB 0.797 31.207 30.300 0.183 0.000 1.038 256 R HN 0.398 nan 8.270 nan 0.000 0.500 257 T N -2.068 112.568 114.554 0.137 0.000 2.901 257 T HA 0.602 4.952 4.350 0.000 0.000 0.293 257 T C -0.583 174.029 174.700 -0.148 0.000 1.084 257 T CA -0.921 61.184 62.100 0.009 0.000 1.008 257 T CB 1.893 70.719 68.868 -0.071 0.000 1.170 257 T HN 0.575 nan 8.240 nan 0.000 0.509 258 S N 0.112 115.500 115.700 -0.519 0.000 2.546 258 S HA 0.746 5.216 4.470 0.000 0.000 0.274 258 S C -0.520 173.721 174.600 -0.599 0.000 1.121 258 S CA -0.761 57.037 58.200 -0.670 0.000 0.887 258 S CB 1.794 64.136 63.200 -1.431 0.000 1.094 258 S HN 1.059 nan 8.310 nan 0.000 0.474 259 T N 0.237 114.546 114.554 -0.409 0.000 2.949 259 T HA 0.835 5.185 4.350 0.000 0.000 0.287 259 T C -1.116 173.440 174.700 -0.240 0.000 1.034 259 T CA -0.326 61.579 62.100 -0.325 0.000 1.018 259 T CB 1.284 70.031 68.868 -0.201 0.000 1.135 259 T HN 1.716 nan 8.240 nan 0.000 0.532 260 A N 2.611 125.349 122.820 -0.136 0.000 2.485 260 A HA 0.590 4.910 4.320 0.000 0.000 0.285 260 A C -1.717 175.981 177.584 0.190 0.000 1.045 260 A CA -0.779 51.333 52.037 0.124 0.000 0.792 260 A CB 1.017 20.133 19.000 0.193 0.000 1.307 260 A HN 0.794 nan 8.150 nan 0.000 0.406 261 D N 0.991 121.462 120.400 0.118 0.000 2.256 261 D HA 0.650 5.290 4.640 0.000 0.000 0.246 261 D C -1.292 174.994 176.300 -0.023 0.000 1.042 261 D CA 0.124 54.182 54.000 0.097 0.000 0.841 261 D CB 1.292 42.114 40.800 0.036 0.000 1.223 261 D HN 0.414 nan 8.370 nan 0.000 0.470 262 Y N 0.608 120.882 120.300 -0.044 0.000 2.425 262 Y HA 0.621 5.171 4.550 0.000 0.000 0.344 262 Y C 0.241 176.004 175.900 -0.228 0.000 0.969 262 Y CA -1.336 56.619 58.100 -0.241 0.000 1.052 262 Y CB 1.695 39.776 38.460 -0.631 0.000 1.215 262 Y HN 0.459 nan 8.280 nan 0.000 0.451 263 A N 3.084 125.714 122.820 -0.317 0.000 2.257 263 A HA 0.557 4.877 4.320 0.000 0.000 0.289 263 A C 0.960 178.513 177.584 -0.052 0.000 1.095 263 A CA -0.402 51.488 52.037 -0.246 0.000 0.836 263 A CB 0.416 18.974 19.000 -0.737 0.000 1.111 263 A HN 1.077 nan 8.150 nan 0.000 0.497 264 M N -0.796 118.787 119.600 -0.029 0.000 2.763 264 M HA -0.181 4.299 4.480 0.000 0.000 0.178 264 M C -0.292 176.126 176.300 0.197 0.000 0.620 264 M CA 0.325 55.658 55.300 0.055 0.000 0.594 264 M CB -1.310 31.299 32.600 0.015 0.000 2.167 264 M HN 0.791 nan 8.290 nan 0.000 0.512 265 F N 3.743 123.765 119.950 0.119 0.000 2.646 265 F HA 0.230 4.757 4.527 0.000 0.000 0.363 265 F C 0.461 176.308 175.800 0.078 0.000 1.143 265 F CA 1.691 59.758 58.000 0.110 0.000 1.356 265 F CB 0.403 39.459 39.000 0.094 0.000 1.055 265 F HN 0.267 nan 8.300 nan 0.000 0.606 266 K N 4.137 123.977 120.400 -0.935 0.000 2.768 266 K HA 0.473 4.793 4.320 0.000 0.000 0.288 266 K C -2.251 174.053 176.600 -0.494 0.000 1.128 266 K CA -0.897 54.931 56.287 -0.764 0.000 0.987 266 K CB -0.344 31.977 32.500 -0.297 0.000 1.377 266 K HN 0.568 nan 8.250 nan 0.000 0.409 267 V N 0.381 120.067 119.914 -0.381 0.000 2.394 267 V HA 0.758 4.878 4.120 0.000 0.000 0.282 267 V C 0.973 177.194 176.094 0.212 0.000 1.031 267 V CA 0.096 62.385 62.300 -0.018 0.000 0.881 267 V CB 0.950 32.841 31.823 0.114 0.000 0.982 267 V HN 0.910 nan 8.190 nan 0.000 0.451 268 G N 4.909 113.812 108.800 0.170 0.000 2.744 268 G HA2 0.351 4.311 3.960 0.000 0.000 0.257 268 G HA3 0.351 4.311 3.960 0.000 0.000 0.257 268 G C -2.201 172.604 174.900 -0.158 0.000 1.244 268 G CA -0.656 44.505 45.100 0.102 0.000 0.916 268 G HN 0.764 nan 8.290 nan 0.000 0.564 269 P HA 0.123 nan 4.420 nan 0.000 0.276 269 P C 0.506 177.369 177.300 -0.729 0.000 1.252 269 P CA -0.341 62.303 63.100 -0.760 0.000 0.802 269 P CB 1.536 32.969 31.700 -0.445 0.000 1.035 270 E N 1.450 121.107 120.200 -0.905 0.000 2.118 270 E HA -0.232 4.118 4.350 0.000 0.000 0.195 270 E C 1.797 178.150 176.600 -0.412 0.000 0.992 270 E CA 1.527 57.313 56.400 -1.023 0.000 0.804 270 E CB -0.490 28.969 29.700 -0.401 0.000 0.741 270 E HN 0.476 nan 8.360 nan 0.000 0.458 271 A N 0.814 123.475 122.820 -0.265 0.000 2.093 271 A HA -0.225 4.095 4.320 0.000 0.000 0.222 271 A C 1.685 179.190 177.584 -0.132 0.000 1.162 271 A CA 1.995 53.943 52.037 -0.149 0.000 0.655 271 A CB -0.328 18.609 19.000 -0.105 0.000 0.805 271 A HN 0.331 nan 8.150 nan 0.000 0.461 272 D N -1.540 118.762 120.400 -0.164 0.000 2.462 272 D HA 0.149 4.789 4.640 0.000 0.000 0.221 272 D C -0.245 176.034 176.300 -0.035 0.000 1.173 272 D CA -0.090 53.863 54.000 -0.079 0.000 0.831 272 D CB -0.012 40.760 40.800 -0.047 0.000 1.001 272 D HN 0.071 nan 8.370 nan 0.000 0.499 273 K N 0.380 120.732 120.400 -0.079 0.000 3.181 273 K HA -0.245 4.075 4.320 0.000 0.000 0.269 273 K C -0.701 176.067 176.600 0.280 0.000 1.097 273 K CA 0.288 56.656 56.287 0.135 0.000 0.783 273 K CB -2.923 29.654 32.500 0.129 0.000 1.267 273 K HN 0.559 nan 8.250 nan 0.000 0.484 274 Y N -0.957 119.479 120.300 0.226 0.000 2.958 274 Y HA -0.336 4.214 4.550 0.000 0.000 0.212 274 Y C 1.158 177.276 175.900 0.364 0.000 1.168 274 Y CA 0.995 59.201 58.100 0.177 0.000 0.896 274 Y CB -1.030 37.453 38.460 0.038 0.000 1.183 274 Y HN 0.309 nan 8.280 nan 0.000 0.476 275 R N 1.764 122.479 120.500 0.359 0.000 2.489 275 R HA 0.365 4.705 4.340 0.000 0.000 0.287 275 R C -0.097 176.396 176.300 0.321 0.000 1.053 275 R CA -0.490 55.842 56.100 0.386 0.000 1.036 275 R CB 0.481 30.900 30.300 0.198 0.000 0.966 275 R HN 0.547 nan 8.270 nan 0.000 0.432 276 L N 3.591 124.953 121.223 0.232 0.000 2.334 276 L HA 0.428 4.768 4.340 0.000 0.000 0.277 276 L C -0.841 175.913 176.870 -0.194 0.000 1.075 276 L CA 0.036 54.736 54.840 -0.232 0.000 0.804 276 L CB 1.763 43.045 42.059 -1.294 0.000 1.174 276 L HN 0.801 nan 8.230 nan 0.000 0.438 277 T N 3.482 117.928 114.554 -0.179 0.000 3.933 277 T HA 0.335 4.685 4.350 0.000 0.000 0.379 277 T C -1.014 173.635 174.700 -0.086 0.000 1.232 277 T CA -0.487 61.492 62.100 -0.202 0.000 1.122 277 T CB 0.158 68.955 68.868 -0.118 0.000 1.239 277 T HN 0.629 nan 8.240 nan 0.000 0.475 278 Y N 3.204 123.508 120.300 0.007 0.000 2.943 278 Y HA 0.953 5.503 4.550 0.000 0.000 0.335 278 Y C 1.194 177.131 175.900 0.062 0.000 1.266 278 Y CA -0.425 57.709 58.100 0.056 0.000 1.123 278 Y CB -0.094 38.441 38.460 0.126 0.000 1.406 278 Y HN 0.546 nan 8.280 nan 0.000 0.707 279 A N -0.532 122.559 122.820 0.452 0.000 2.042 279 A HA 0.397 4.717 4.320 0.000 0.000 0.207 279 A C -0.462 177.404 177.584 0.470 0.000 1.598 279 A CA 0.893 53.117 52.037 0.311 0.000 0.818 279 A CB -0.503 18.606 19.000 0.182 0.000 1.169 279 A HN 0.889 nan 8.150 nan 0.000 0.548 280 Y N -3.060 117.466 120.300 0.376 0.000 2.644 280 Y HA 0.716 5.266 4.550 0.000 0.000 0.338 280 Y C -1.124 174.938 175.900 0.269 0.000 1.119 280 Y CA -2.759 55.531 58.100 0.318 0.000 1.060 280 Y CB 0.560 39.122 38.460 0.170 0.000 1.294 280 Y HN 0.206 nan 8.280 nan 0.000 0.472 281 F N 2.673 122.818 119.950 0.326 0.000 2.410 281 F HA 0.836 5.363 4.527 0.000 0.000 0.349 281 F C -0.011 175.907 175.800 0.197 0.000 1.117 281 F CA -1.020 56.941 58.000 -0.064 0.000 1.104 281 F CB 0.679 39.629 39.000 -0.083 0.000 1.122 281 F HN 0.933 nan 8.300 nan 0.000 0.483 282 A N 4.530 127.146 122.820 -0.339 0.000 2.829 282 A HA 0.725 5.045 4.320 0.000 0.000 0.248 282 A C 0.827 177.916 177.584 -0.825 0.000 1.654 282 A CA -0.249 51.663 52.037 -0.210 0.000 0.860 282 A CB -0.936 18.067 19.000 0.005 0.000 1.696 282 A HN 1.052 nan 8.150 nan 0.000 0.576 283 G N -2.142 106.408 108.800 -0.417 0.000 2.785 283 G HA2 0.512 4.472 3.960 0.000 0.000 0.256 283 G HA3 0.512 4.472 3.960 0.000 0.000 0.256 283 G C 0.476 175.160 174.900 -0.360 0.000 1.248 283 G CA 0.476 45.352 45.100 -0.373 0.000 0.914 283 G HN 2.123 nan 8.290 nan 0.000 0.580 284 G N -0.773 107.947 108.800 -0.132 0.000 2.414 284 G HA2 0.325 4.285 3.960 0.000 0.000 0.213 284 G HA3 0.325 4.285 3.960 0.000 0.000 0.213 284 G C -0.353 174.598 174.900 0.084 0.000 1.444 284 G CA 0.249 45.369 45.100 0.034 0.000 1.076 284 G HN 0.887 nan 8.290 nan 0.000 0.638 285 D N 0.345 120.733 120.400 -0.019 0.000 2.352 285 D HA 0.433 5.073 4.640 0.000 0.000 0.236 285 D C 1.601 177.826 176.300 -0.124 0.000 1.148 285 D CA 0.769 54.763 54.000 -0.009 0.000 0.844 285 D CB 0.887 41.677 40.800 -0.016 0.000 0.933 285 D HN 0.709 nan 8.370 nan 0.000 0.507 286 A N 0.164 122.877 122.820 -0.178 0.000 2.259 286 A HA 0.644 4.964 4.320 0.000 0.000 0.213 286 A C 1.210 178.924 177.584 0.217 0.000 1.209 286 A CA 0.142 51.910 52.037 -0.448 0.000 0.910 286 A CB 0.103 18.608 19.000 -0.823 0.000 0.946 286 A HN 0.610 nan 8.150 nan 0.000 0.497 287 G N -0.174 108.824 108.800 0.330 0.000 2.785 287 G HA2 -0.027 3.933 3.960 0.000 0.000 0.686 287 G HA3 -0.027 3.933 3.960 0.000 0.000 0.686 287 G C -0.807 174.276 174.900 0.306 0.000 1.155 287 G CA -0.180 45.142 45.100 0.371 0.000 0.760 287 G HN 0.233 nan 8.290 nan 0.000 0.624 288 D N 1.306 121.669 120.400 -0.061 0.000 2.541 288 D HA 0.490 5.130 4.640 0.000 0.000 0.231 288 D C 1.573 177.763 176.300 -0.183 0.000 1.163 288 D CA 0.988 54.715 54.000 -0.456 0.000 1.077 288 D CB -0.026 40.377 40.800 -0.662 0.000 1.110 288 D HN 0.926 nan 8.370 nan 0.000 0.499 289 A N 2.243 124.816 122.820 -0.411 0.000 2.209 289 A HA -0.032 4.288 4.320 0.000 0.000 0.212 289 A C 1.521 178.774 177.584 -0.551 0.000 1.158 289 A CA 0.336 51.863 52.037 -0.850 0.000 0.742 289 A CB -0.466 17.222 19.000 -2.186 0.000 0.790 289 A HN 0.570 nan 8.150 nan 0.000 0.472 290 F N -1.226 118.634 119.950 -0.151 0.000 2.797 290 F HA 0.041 4.568 4.527 0.000 0.000 0.302 290 F C 1.489 177.429 175.800 0.233 0.000 1.130 290 F CA 0.358 58.429 58.000 0.119 0.000 1.387 290 F CB 0.319 39.396 39.000 0.127 0.000 1.107 290 F HN 0.222 nan 8.300 nan 0.000 0.577 291 D N -0.095 120.464 120.400 0.265 0.000 2.328 291 D HA 0.184 4.824 4.640 0.000 0.000 0.221 291 D C 0.559 176.898 176.300 0.065 0.000 1.072 291 D CA 0.565 54.668 54.000 0.171 0.000 0.850 291 D CB 0.164 41.028 40.800 0.107 0.000 0.922 291 D HN 0.173 nan 8.370 nan 0.000 0.516 292 G N 1.197 110.049 108.800 0.087 0.000 3.414 292 G HA2 -0.263 3.697 3.960 0.000 0.000 0.504 292 G HA3 -0.263 3.697 3.960 0.000 0.000 0.504 292 G C -0.526 174.340 174.900 -0.056 0.000 0.936 292 G CA -0.491 44.611 45.100 0.004 0.000 0.748 292 G HN 0.281 nan 8.290 nan 0.000 0.408 293 F N 4.130 123.908 119.950 -0.286 0.000 2.391 293 F HA 0.435 4.962 4.527 0.000 0.000 0.359 293 F C 0.886 176.222 175.800 -0.772 0.000 1.122 293 F CA -0.899 56.865 58.000 -0.393 0.000 1.120 293 F CB 0.985 39.802 39.000 -0.305 0.000 1.142 293 F HN 0.512 nan 8.300 nan 0.000 0.483 294 D N 6.927 126.711 120.400 -1.026 0.000 2.498 294 D HA -0.042 4.598 4.640 0.000 0.000 0.229 294 D C 1.122 176.879 176.300 -0.904 0.000 1.188 294 D CA -0.098 53.393 54.000 -0.849 0.000 1.028 294 D CB -0.403 40.128 40.800 -0.447 0.000 1.087 294 D HN 0.468 nan 8.370 nan 0.000 0.510 295 F N 1.902 121.729 119.950 -0.204 0.000 2.052 295 F HA -0.082 4.445 4.527 0.000 0.000 0.297 295 F C 2.301 178.085 175.800 -0.026 0.000 1.166 295 F CA 1.671 59.699 58.000 0.047 0.000 1.218 295 F CB -0.684 38.434 39.000 0.197 0.000 0.943 295 F HN 0.499 nan 8.300 nan 0.000 0.521 296 G N -1.211 107.734 108.800 0.242 0.000 5.181 296 G HA2 0.202 4.162 3.960 0.000 0.000 0.208 296 G HA3 0.202 4.162 3.960 0.000 0.000 0.208 296 G C -1.485 173.479 174.900 0.107 0.000 0.786 296 G CA -0.445 44.723 45.100 0.113 0.000 0.803 296 G HN 0.266 nan 8.290 nan 0.000 0.404 297 D N 1.937 122.421 120.400 0.139 0.000 2.505 297 D HA 0.516 5.156 4.640 0.000 0.000 0.250 297 D C -0.899 175.442 176.300 0.067 0.000 1.164 297 D CA 0.029 54.088 54.000 0.099 0.000 0.870 297 D CB 1.617 42.487 40.800 0.116 0.000 1.160 297 D HN 0.088 nan 8.370 nan 0.000 0.549 298 D N 1.769 122.192 120.400 0.038 0.000 10.770 298 D HA -0.110 4.530 4.640 0.000 0.000 0.340 298 D C -2.083 174.240 176.300 0.039 0.000 3.132 298 D CA -0.324 53.693 54.000 0.028 0.000 2.696 298 D CB -0.381 40.427 40.800 0.014 0.000 1.209 298 D HN 0.263 nan 8.370 nan 0.000 0.941 299 P HA -0.016 nan 4.420 nan 0.000 0.236 299 P C 0.227 177.582 177.300 0.093 0.000 1.172 299 P CA 0.834 63.964 63.100 0.049 0.000 0.759 299 P CB 0.306 32.031 31.700 0.043 0.000 0.843 300 S N -0.466 115.305 115.700 0.119 0.000 2.229 300 S HA -0.017 4.453 4.470 0.000 0.000 0.221 300 S C 0.958 175.665 174.600 0.178 0.000 1.316 300 S CA 0.253 58.591 58.200 0.229 0.000 1.002 300 S CB -0.534 62.779 63.200 0.188 0.000 0.854 300 S HN 0.183 nan 8.310 nan 0.000 0.451 301 D N 0.191 120.720 120.400 0.215 0.000 4.428 301 D HA -0.246 4.394 4.640 0.000 0.000 0.207 301 D C 1.278 177.594 176.300 0.027 0.000 0.964 301 D CA 1.923 55.973 54.000 0.083 0.000 2.109 301 D CB -1.265 39.460 40.800 -0.125 0.000 1.140 301 D HN 0.383 nan 8.370 nan 0.000 0.408 302 K N 0.788 121.149 120.400 -0.066 0.000 2.077 302 K HA -0.101 4.219 4.320 0.000 0.000 0.213 302 K C 1.474 177.927 176.600 -0.246 0.000 1.051 302 K CA 1.781 57.975 56.287 -0.156 0.000 0.929 302 K CB -0.547 31.883 32.500 -0.117 0.000 0.715 302 K HN 0.361 nan 8.250 nan 0.000 0.451 303 F N -1.288 118.645 119.950 -0.027 0.000 2.983 303 F HA 0.268 4.795 4.527 0.000 0.000 0.307 303 F C 0.158 175.776 175.800 -0.302 0.000 1.218 303 F CA -0.349 57.570 58.000 -0.134 0.000 1.323 303 F CB 0.421 39.325 39.000 -0.161 0.000 0.989 303 F HN -0.067 nan 8.300 nan 0.000 0.509 304 F N -1.752 118.231 119.950 0.055 0.000 2.960 304 F HA -0.005 4.522 4.527 0.000 0.000 0.403 304 F C 1.763 177.560 175.800 -0.006 0.000 0.955 304 F CA 0.354 58.377 58.000 0.038 0.000 1.010 304 F CB 0.193 39.218 39.000 0.041 0.000 1.255 304 F HN -0.076 nan 8.300 nan 0.000 0.559 305 T N -3.074 111.552 114.554 0.119 0.000 3.084 305 T HA 0.265 4.615 4.350 0.000 0.000 0.270 305 T C 0.660 175.305 174.700 -0.092 0.000 1.008 305 T CA 0.112 62.229 62.100 0.028 0.000 0.900 305 T CB 0.143 69.064 68.868 0.088 0.000 1.084 305 T HN -0.000 nan 8.240 nan 0.000 0.538 306 S N 0.971 116.639 115.700 -0.052 0.000 2.548 306 S HA 0.212 4.682 4.470 0.000 0.000 0.277 306 S C 0.313 174.923 174.600 0.017 0.000 1.315 306 S CA -0.339 57.882 58.200 0.034 0.000 1.050 306 S CB 0.296 63.483 63.200 -0.022 0.000 0.918 306 S HN 0.538 nan 8.310 nan 0.000 0.497 307 H N 2.675 121.902 119.070 0.262 0.000 2.549 307 H HA 0.295 4.851 4.556 0.000 0.000 0.279 307 H C 0.216 175.563 175.328 0.032 0.000 1.018 307 H CA -0.136 56.083 56.048 0.284 0.000 1.175 307 H CB -0.251 29.856 29.762 0.575 0.000 1.485 307 H HN 0.592 nan 8.280 nan 0.000 0.543 308 N N 0.806 119.512 118.700 0.010 0.000 2.402 308 N HA 0.245 4.985 4.740 0.000 0.000 0.259 308 N C 0.746 176.170 175.510 -0.144 0.000 1.167 308 N CA 0.630 53.519 53.050 -0.268 0.000 0.949 308 N CB 0.086 38.326 38.487 -0.413 0.000 1.212 308 N HN 0.532 nan 8.380 nan 0.000 0.493 309 G N 2.648 111.378 108.800 -0.118 0.000 2.184 309 G HA2 -0.208 3.752 3.960 0.000 0.000 0.206 309 G HA3 -0.208 3.752 3.960 0.000 0.000 0.206 309 G C 0.099 175.046 174.900 0.078 0.000 0.995 309 G CA -0.496 44.589 45.100 -0.025 0.000 0.651 309 G HN 0.411 nan 8.290 nan 0.000 0.511 310 M N 0.952 120.639 119.600 0.144 0.000 2.228 310 M HA 0.406 4.886 4.480 0.000 0.000 0.326 310 M C 0.926 177.501 176.300 0.457 0.000 1.122 310 M CA 0.033 55.504 55.300 0.285 0.000 1.161 310 M CB 0.300 33.122 32.600 0.369 0.000 1.437 310 M HN 0.353 nan 8.290 nan 0.000 0.465 311 Q N 0.102 120.151 119.800 0.414 0.000 2.180 311 Q HA 0.471 4.811 4.340 0.000 0.000 0.241 311 Q C -1.120 175.155 176.000 0.457 0.000 0.970 311 Q CA -0.660 55.409 55.803 0.443 0.000 0.919 311 Q CB 1.213 30.107 28.738 0.259 0.000 1.222 311 Q HN 0.458 nan 8.270 nan 0.000 0.482 312 F N 0.579 120.641 119.950 0.187 0.000 2.384 312 F HA 0.260 4.787 4.527 0.000 0.000 0.338 312 F C -0.371 175.544 175.800 0.192 0.000 1.103 312 F CA 0.046 57.987 58.000 -0.099 0.000 1.157 312 F CB 1.165 40.015 39.000 -0.249 0.000 1.167 312 F HN 0.296 nan 8.300 nan 0.000 0.529 313 S N 2.209 117.595 115.700 -0.523 0.000 2.526 313 S HA 0.742 5.212 4.470 0.000 0.000 0.293 313 S C -0.675 173.708 174.600 -0.361 0.000 1.092 313 S CA -0.698 57.361 58.200 -0.236 0.000 0.980 313 S CB 1.849 64.958 63.200 -0.152 0.000 1.048 313 S HN 0.756 nan 8.310 nan 0.000 0.483 314 T N -0.912 113.635 114.554 -0.010 0.000 2.883 314 T HA 0.401 4.751 4.350 0.000 0.000 0.296 314 T C 0.873 175.665 174.700 0.153 0.000 1.117 314 T CA -0.970 61.171 62.100 0.068 0.000 1.006 314 T CB 0.826 69.886 68.868 0.321 0.000 1.191 314 T HN 0.778 nan 8.240 nan 0.000 0.508 315 W N 2.764 124.077 121.300 0.021 0.000 2.276 315 W HA -0.231 4.429 4.660 0.000 0.000 0.307 315 W C -0.380 176.146 176.519 0.012 0.000 1.240 315 W CA 2.507 59.864 57.345 0.020 0.000 1.249 315 W CB -0.817 28.670 29.460 0.045 0.000 1.140 315 W HN 0.831 nan 8.180 nan 0.000 0.519 316 D N -0.579 119.793 120.400 -0.047 0.000 2.804 316 D HA 0.199 4.839 4.640 0.000 0.000 0.308 316 D C -1.205 175.042 176.300 -0.088 0.000 1.371 316 D CA -0.360 53.488 54.000 -0.255 0.000 0.823 316 D CB -0.932 39.779 40.800 -0.149 0.000 1.126 316 D HN -0.001 nan 8.370 nan 0.000 0.467 317 N N 0.098 118.759 118.700 -0.065 0.000 2.572 317 N HA 0.252 4.992 4.740 0.000 0.000 0.287 317 N C -2.281 173.143 175.510 -0.143 0.000 1.136 317 N CA -0.379 52.578 53.050 -0.156 0.000 0.900 317 N CB 1.697 40.070 38.487 -0.191 0.000 1.484 317 N HN -0.026 nan 8.380 nan 0.000 0.526 318 D N 1.461 121.750 120.400 -0.185 0.000 2.349 318 D HA 0.444 5.084 4.640 0.000 0.000 0.232 318 D C -0.804 175.419 176.300 -0.128 0.000 1.071 318 D CA -0.246 53.662 54.000 -0.153 0.000 0.832 318 D CB 0.598 41.292 40.800 -0.176 0.000 1.086 318 D HN 0.542 nan 8.370 nan 0.000 0.504 319 N N 2.270 120.929 118.700 -0.068 0.000 2.475 319 N HA 0.143 4.883 4.740 0.000 0.000 0.272 319 N C -1.350 174.193 175.510 0.054 0.000 1.482 319 N CA -0.566 52.474 53.050 -0.017 0.000 0.863 319 N CB 0.623 39.109 38.487 -0.002 0.000 1.400 319 N HN 0.364 nan 8.380 nan 0.000 0.489 320 D N -0.719 119.707 120.400 0.043 0.000 2.487 320 D HA 0.237 4.877 4.640 0.000 0.000 0.262 320 D C 0.129 176.505 176.300 0.127 0.000 1.130 320 D CA -0.572 53.491 54.000 0.106 0.000 1.038 320 D CB 0.922 41.781 40.800 0.099 0.000 1.142 320 D HN -0.280 nan 8.370 nan 0.000 0.575 321 K N 0.169 120.684 120.400 0.192 0.000 3.165 321 K HA 0.281 4.601 4.320 0.000 0.000 0.259 321 K C -1.017 175.789 176.600 0.344 0.000 1.282 321 K CA -0.349 56.078 56.287 0.234 0.000 1.259 321 K CB -0.731 31.916 32.500 0.245 0.000 1.546 321 K HN 0.500 nan 8.250 nan 0.000 0.384 322 F N 0.377 120.367 119.950 0.066 0.000 2.669 322 F HA 0.020 4.547 4.527 0.000 0.000 0.315 322 F C 1.097 176.893 175.800 -0.008 0.000 1.109 322 F CA -0.720 57.293 58.000 0.023 0.000 1.028 322 F CB 1.213 40.212 39.000 -0.001 0.000 1.287 322 F HN 0.090 nan 8.300 nan 0.000 0.452 323 E N 3.137 123.345 120.200 0.014 0.000 2.031 323 E HA -0.049 4.301 4.350 0.000 0.000 0.193 323 E C 1.027 177.236 176.600 -0.652 0.000 0.994 323 E CA 1.130 57.382 56.400 -0.247 0.000 0.800 323 E CB -0.707 28.959 29.700 -0.056 0.000 0.752 323 E HN 0.697 nan 8.360 nan 0.000 0.447 324 G N 4.405 112.377 108.800 -1.379 0.000 2.305 324 G HA2 -0.082 3.878 3.960 0.000 0.000 0.281 324 G HA3 -0.082 3.878 3.960 0.000 0.000 0.281 324 G C 0.249 174.588 174.900 -0.935 0.000 1.085 324 G CA -0.104 44.298 45.100 -1.163 0.000 1.211 324 G HN 0.399 nan 8.290 nan 0.000 0.421 325 N N 2.555 120.957 118.700 -0.497 0.000 2.394 325 N HA -0.094 4.646 4.740 0.000 0.000 0.282 325 N C 1.352 176.718 175.510 -0.241 0.000 1.351 325 N CA 0.011 52.867 53.050 -0.324 0.000 0.936 325 N CB 0.222 38.563 38.487 -0.243 0.000 1.274 325 N HN 0.256 nan 8.380 nan 0.000 0.489 326 c N 2.600 121.090 118.600 -0.184 0.000 2.391 326 c HA -0.231 4.339 4.570 0.000 0.000 0.276 326 c C 2.812 176.901 174.090 -0.002 0.000 1.217 326 c CA 1.220 57.521 56.329 -0.047 0.000 1.766 326 c CB -1.566 40.961 42.510 0.028 0.000 2.046 326 c HN 0.916 nan 8.230 nan 0.000 0.475 327 A N 0.934 123.747 122.820 -0.011 0.000 1.859 327 A HA -0.337 3.983 4.320 0.000 0.000 0.218 327 A C 1.987 179.637 177.584 0.110 0.000 1.242 327 A CA 2.646 54.715 52.037 0.054 0.000 0.661 327 A CB -1.086 17.945 19.000 0.053 0.000 0.842 327 A HN 0.610 nan 8.150 nan 0.000 0.455 328 E N -0.425 119.820 120.200 0.075 0.000 2.086 328 E HA -0.282 4.068 4.350 0.000 0.000 0.205 328 E C 2.231 178.888 176.600 0.094 0.000 1.027 328 E CA 2.307 58.771 56.400 0.106 0.000 0.830 328 E CB -0.334 29.334 29.700 -0.054 0.000 0.751 328 E HN 0.703 nan 8.360 nan 0.000 0.456 329 Q N 0.015 119.831 119.800 0.026 0.000 2.014 329 Q HA -0.199 4.141 4.340 0.000 0.000 0.207 329 Q C 1.833 177.920 176.000 0.144 0.000 0.993 329 Q CA 1.856 57.679 55.803 0.033 0.000 0.850 329 Q CB -0.346 28.356 28.738 -0.059 0.000 0.916 329 Q HN 0.442 nan 8.270 nan 0.000 0.417 330 D N -1.019 119.483 120.400 0.170 0.000 2.083 330 D HA 0.006 4.646 4.640 0.000 0.000 0.225 330 D C 0.896 177.307 176.300 0.185 0.000 0.974 330 D CA 1.619 55.746 54.000 0.211 0.000 0.906 330 D CB -0.234 40.674 40.800 0.180 0.000 1.028 330 D HN 0.440 nan 8.370 nan 0.000 0.446 331 G N -0.551 108.360 108.800 0.185 0.000 2.465 331 G HA2 0.302 4.262 3.960 0.000 0.000 0.230 331 G HA3 0.302 4.262 3.960 0.000 0.000 0.230 331 G C -0.084 174.933 174.900 0.194 0.000 1.324 331 G CA 0.325 45.528 45.100 0.171 0.000 0.878 331 G HN 0.640 nan 8.290 nan 0.000 0.497 332 S N -1.546 114.285 115.700 0.219 0.000 3.047 332 S HA 0.920 5.390 4.470 0.000 0.000 0.308 332 S C -0.063 174.593 174.600 0.094 0.000 1.245 332 S CA 0.077 58.441 58.200 0.273 0.000 1.109 332 S CB 1.345 64.737 63.200 0.320 0.000 1.417 332 S HN 1.893 nan 8.310 nan 0.000 0.555 333 G N -0.431 108.329 108.800 -0.066 0.000 2.682 333 G HA2 0.628 4.588 3.960 0.000 0.000 0.300 333 G HA3 0.628 4.588 3.960 0.000 0.000 0.300 333 G C -1.698 172.856 174.900 -0.578 0.000 1.391 333 G CA -0.537 44.076 45.100 -0.812 0.000 0.990 333 G HN 0.720 nan 8.290 nan 0.000 0.501 334 W N 1.474 121.951 121.300 -1.372 0.000 2.743 334 W HA 0.332 4.992 4.660 0.000 0.000 0.434 334 W C -1.265 174.913 176.519 -0.568 0.000 1.048 334 W CA -0.918 56.080 57.345 -0.579 0.000 1.170 334 W CB 1.016 30.576 29.460 0.165 0.000 1.466 334 W HN 0.495 nan 8.180 nan 0.000 0.596 335 W N 4.382 125.865 121.300 0.305 0.000 2.220 335 W HA 0.181 4.841 4.660 0.000 0.000 0.380 335 W C 0.336 177.190 176.519 0.558 0.000 0.682 335 W CA -0.441 57.153 57.345 0.415 0.000 2.400 335 W CB -0.118 29.592 29.460 0.417 0.000 1.825 335 W HN -0.114 nan 8.180 nan 0.000 0.687 336 M N 1.078 121.014 119.600 0.559 0.000 2.178 336 M HA -0.224 4.256 4.480 0.000 0.000 0.298 336 M C 1.203 177.669 176.300 0.277 0.000 0.973 336 M CA 1.345 56.872 55.300 0.379 0.000 1.044 336 M CB 0.025 32.744 32.600 0.198 0.000 1.396 336 M HN 0.217 nan 8.290 nan 0.000 0.420 337 N N -0.371 118.450 118.700 0.201 0.000 2.450 337 N HA 0.031 4.771 4.740 0.000 0.000 0.317 337 N C 0.407 176.061 175.510 0.240 0.000 0.651 337 N CA 0.313 53.480 53.050 0.194 0.000 1.030 337 N CB 0.406 38.945 38.487 0.086 0.000 2.010 337 N HN 0.612 nan 8.380 nan 0.000 1.425 338 K N 0.397 120.895 120.400 0.163 0.000 2.481 338 K HA 0.331 4.651 4.320 0.000 0.000 0.210 338 K C 0.391 176.988 176.600 -0.005 0.000 1.161 338 K CA -0.020 56.316 56.287 0.082 0.000 1.023 338 K CB 0.304 32.888 32.500 0.141 0.000 0.971 338 K HN 0.291 nan 8.250 nan 0.000 0.577 339 c N 0.625 119.219 118.600 -0.009 0.000 2.345 339 c HA 0.272 4.842 4.570 0.000 0.000 0.075 339 c C 0.651 174.727 174.090 -0.024 0.000 2.384 339 c CA -0.036 56.301 56.329 0.012 0.000 1.667 339 c CB -1.168 41.353 42.510 0.019 0.000 2.559 339 c HN 0.636 nan 8.230 nan 0.000 0.305 340 H N 0.810 119.921 119.070 0.068 0.000 3.134 340 H HA 0.316 4.872 4.556 0.000 0.000 0.326 340 H C 0.132 175.560 175.328 0.167 0.000 1.017 340 H CA 0.351 56.452 56.048 0.087 0.000 1.359 340 H CB 0.199 29.763 29.762 -0.329 0.000 1.300 340 H HN 0.636 nan 8.280 nan 0.000 0.596 341 A N 1.984 125.110 122.820 0.510 0.000 2.551 341 A HA 0.496 4.816 4.320 0.000 0.000 0.252 341 A C 1.513 179.161 177.584 0.106 0.000 1.199 341 A CA 0.210 52.507 52.037 0.434 0.000 0.972 341 A CB -0.121 19.092 19.000 0.355 0.000 1.153 341 A HN 1.298 nan 8.150 nan 0.000 0.559 342 G N 0.104 108.855 108.800 -0.082 0.000 4.755 342 G HA2 0.143 4.103 3.960 0.000 0.000 0.220 342 G HA3 0.143 4.103 3.960 0.000 0.000 0.220 342 G C -0.027 174.575 174.900 -0.495 0.000 0.675 342 G CA 0.036 44.885 45.100 -0.418 0.000 1.040 342 G HN 0.748 nan 8.290 nan 0.000 0.727 343 H N 0.878 119.447 119.070 -0.834 0.000 3.038 343 H HA 0.267 4.823 4.556 0.000 0.000 0.338 343 H C -0.158 174.532 175.328 -1.063 0.000 1.041 343 H CA 0.252 55.270 56.048 -1.717 0.000 1.394 343 H CB 0.855 29.683 29.762 -1.556 0.000 1.357 343 H HN 0.418 nan 8.280 nan 0.000 0.600 344 L N 1.608 122.053 121.223 -1.296 0.000 2.679 344 L HA 0.472 4.812 4.340 0.000 0.000 0.238 344 L C -0.381 176.248 176.870 -0.401 0.000 1.330 344 L CA -0.332 54.169 54.840 -0.566 0.000 0.935 344 L CB 0.115 42.117 42.059 -0.095 0.000 1.243 344 L HN 0.465 nan 8.230 nan 0.000 0.484 345 N N 0.247 118.477 118.700 -0.783 0.000 1.938 345 N HA 0.149 4.889 4.740 0.000 0.000 0.225 345 N C 0.737 175.911 175.510 -0.561 0.000 1.400 345 N CA 0.355 52.963 53.050 -0.737 0.000 0.772 345 N CB 1.344 39.688 38.487 -0.239 0.000 1.124 345 N HN 0.601 nan 8.380 nan 0.000 0.513 346 G N 0.595 109.017 108.800 -0.631 0.000 2.684 346 G HA2 0.299 4.259 3.960 0.000 0.000 0.255 346 G HA3 0.299 4.259 3.960 0.000 0.000 0.255 346 G C 0.348 175.158 174.900 -0.150 0.000 1.219 346 G CA -0.236 44.763 45.100 -0.170 0.000 0.901 346 G HN -0.063 nan 8.290 nan 0.000 0.548 347 V N -0.046 119.795 119.914 -0.121 0.000 2.843 347 V HA -0.101 4.019 4.120 0.000 0.000 0.305 347 V C 0.106 176.013 176.094 -0.312 0.000 1.120 347 V CA 0.410 62.547 62.300 -0.271 0.000 1.254 347 V CB 0.193 31.659 31.823 -0.595 0.000 0.901 347 V HN 0.523 nan 8.190 nan 0.000 0.503 348 Y N 5.757 125.883 120.300 -0.289 0.000 2.556 348 Y HA 0.377 4.927 4.550 0.000 0.000 0.352 348 Y C -0.190 175.607 175.900 -0.173 0.000 1.006 348 Y CA -0.609 57.418 58.100 -0.123 0.000 1.277 348 Y CB 0.021 38.482 38.460 0.002 0.000 1.136 348 Y HN 0.571 nan 8.280 nan 0.000 0.523 349 Y N 4.050 124.212 120.300 -0.229 0.000 2.393 349 Y HA 0.150 4.700 4.550 0.000 0.000 0.338 349 Y C 0.530 176.282 175.900 -0.248 0.000 1.029 349 Y CA -0.394 57.597 58.100 -0.183 0.000 1.239 349 Y CB 0.531 38.867 38.460 -0.206 0.000 1.170 349 Y HN 0.505 nan 8.280 nan 0.000 0.515 350 Q N 2.068 121.856 119.800 -0.021 0.000 2.255 350 Q HA 0.308 4.648 4.340 0.000 0.000 0.280 350 Q C 0.972 176.637 176.000 -0.558 0.000 1.068 350 Q CA 1.325 57.040 55.803 -0.146 0.000 0.911 350 Q CB 0.242 28.983 28.738 0.007 0.000 1.157 350 Q HN 0.943 nan 8.270 nan 0.000 0.380 351 G N 2.304 110.183 108.800 -1.536 0.000 2.217 351 G HA2 -0.107 3.853 3.960 0.000 0.000 0.246 351 G HA3 -0.107 3.853 3.960 0.000 0.000 0.246 351 G C 0.501 174.335 174.900 -1.775 0.000 0.990 351 G CA -0.063 44.067 45.100 -1.617 0.000 0.627 351 G HN 1.578 nan 8.290 nan 0.000 0.522 352 G N -1.365 106.667 108.800 -1.281 0.000 2.787 352 G HA2 0.410 4.370 3.960 0.000 0.000 0.685 352 G HA3 0.410 4.370 3.960 0.000 0.000 0.685 352 G C 0.400 175.306 174.900 0.010 0.000 1.437 352 G CA 0.717 45.598 45.100 -0.366 0.000 0.872 352 G HN 2.464 nan 8.290 nan 0.000 0.566 353 T N -1.315 113.441 114.554 0.336 0.000 0.541 353 T HA 0.216 4.566 4.350 0.000 0.000 0.774 353 T C -0.163 174.653 174.700 0.194 0.000 0.992 353 T CA 2.179 64.455 62.100 0.294 0.000 4.077 353 T CB -0.799 68.168 68.868 0.166 0.000 2.303 353 T HN 2.336 nan 8.240 nan 0.000 0.398 354 Y N -1.864 118.409 120.300 -0.045 0.000 2.871 354 Y HA 0.753 5.303 4.550 0.000 0.000 0.331 354 Y C -0.299 175.643 175.900 0.070 0.000 1.378 354 Y CA -0.759 57.264 58.100 -0.130 0.000 1.079 354 Y CB 0.600 38.700 38.460 -0.600 0.000 1.441 354 Y HN 0.994 nan 8.280 nan 0.000 0.446 355 S N -0.394 115.392 115.700 0.143 0.000 2.677 355 S HA 0.380 4.850 4.470 0.000 0.000 0.304 355 S C 0.199 174.961 174.600 0.270 0.000 1.108 355 S CA -0.601 57.638 58.200 0.064 0.000 0.944 355 S CB 2.154 65.344 63.200 -0.016 0.000 1.127 355 S HN 0.951 nan 8.310 nan 0.000 0.511 356 K N -0.186 120.319 120.400 0.175 0.000 2.362 356 K HA 0.089 4.409 4.320 0.000 0.000 0.200 356 K C 1.611 178.328 176.600 0.195 0.000 1.046 356 K CA 1.014 57.477 56.287 0.293 0.000 0.952 356 K CB -0.585 32.011 32.500 0.161 0.000 0.753 356 K HN 0.703 nan 8.250 nan 0.000 0.466 357 A N -0.138 122.758 122.820 0.125 0.000 2.132 357 A HA 0.060 4.380 4.320 0.000 0.000 0.213 357 A C 1.834 179.493 177.584 0.126 0.000 1.154 357 A CA 0.631 52.731 52.037 0.104 0.000 0.753 357 A CB -0.047 18.987 19.000 0.056 0.000 0.826 357 A HN 0.264 nan 8.150 nan 0.000 0.469 358 S N 0.317 116.112 115.700 0.158 0.000 2.469 358 S HA -0.055 4.415 4.470 0.000 0.000 0.238 358 S C 1.193 175.916 174.600 0.204 0.000 0.998 358 S CA 1.236 59.544 58.200 0.180 0.000 0.957 358 S CB -0.486 62.844 63.200 0.217 0.000 0.764 358 S HN 0.827 nan 8.310 nan 0.000 0.514 359 T N -0.374 114.304 114.554 0.206 0.000 2.829 359 T HA 0.407 4.757 4.350 0.000 0.000 0.282 359 T C -2.027 172.765 174.700 0.153 0.000 0.990 359 T CA -2.004 60.214 62.100 0.197 0.000 1.028 359 T CB 1.541 70.549 68.868 0.232 0.000 0.951 359 T HN -0.185 nan 8.240 nan 0.000 0.460 360 P HA -0.213 nan 4.420 nan 0.000 0.214 360 P C 1.646 179.007 177.300 0.101 0.000 1.172 360 P CA 1.486 64.646 63.100 0.100 0.000 0.925 360 P CB -0.023 31.730 31.700 0.089 0.000 0.793 361 N N -1.497 117.271 118.700 0.113 0.000 2.244 361 N HA -0.062 4.678 4.740 0.000 0.000 0.183 361 N C 1.103 176.695 175.510 0.136 0.000 1.016 361 N CA 1.543 54.656 53.050 0.106 0.000 0.866 361 N CB -0.513 38.028 38.487 0.090 0.000 0.980 361 N HN 0.306 nan 8.380 nan 0.000 0.430 362 G N -0.094 108.816 108.800 0.183 0.000 2.181 362 G HA2 -0.195 3.765 3.960 0.000 0.000 0.152 362 G HA3 -0.195 3.765 3.960 0.000 0.000 0.152 362 G C -0.763 174.325 174.900 0.313 0.000 1.026 362 G CA -0.253 44.972 45.100 0.209 0.000 0.699 362 G HN 0.406 nan 8.290 nan 0.000 0.497 363 Y N 1.098 121.488 120.300 0.149 0.000 2.699 363 Y HA 0.691 5.241 4.550 0.000 0.000 0.326 363 Y C 0.005 176.010 175.900 0.175 0.000 1.141 363 Y CA -0.933 57.255 58.100 0.147 0.000 1.246 363 Y CB 1.517 40.034 38.460 0.096 0.000 1.426 363 Y HN 0.288 nan 8.280 nan 0.000 0.559 364 D N 0.504 120.729 120.400 -0.291 0.000 2.575 364 D HA 0.341 4.981 4.640 0.000 0.000 0.236 364 D C -1.450 174.766 176.300 -0.140 0.000 1.075 364 D CA -0.389 53.468 54.000 -0.238 0.000 0.860 364 D CB 2.402 42.712 40.800 -0.817 0.000 1.475 364 D HN 0.906 nan 8.370 nan 0.000 0.474 365 N N 0.019 118.666 118.700 -0.090 0.000 3.622 365 N HA 0.529 5.269 4.740 0.000 0.000 0.352 365 N C -0.207 175.232 175.510 -0.118 0.000 1.559 365 N CA -0.803 52.221 53.050 -0.044 0.000 0.801 365 N CB 0.930 39.495 38.487 0.129 0.000 2.399 365 N HN 0.768 nan 8.380 nan 0.000 0.545 366 G N 0.497 109.294 108.800 -0.006 0.000 2.705 366 G HA2 -0.043 3.917 3.960 0.000 0.000 0.686 366 G HA3 -0.043 3.917 3.960 0.000 0.000 0.686 366 G C -0.103 174.658 174.900 -0.232 0.000 1.285 366 G CA -0.390 44.648 45.100 -0.103 0.000 0.800 366 G HN 1.003 nan 8.290 nan 0.000 0.611 367 I N 0.229 120.645 120.570 -0.257 0.000 2.996 367 I HA 0.348 4.518 4.170 0.000 0.000 0.285 367 I C 0.444 176.484 176.117 -0.128 0.000 1.173 367 I CA 0.454 61.594 61.300 -0.266 0.000 1.396 367 I CB -1.690 36.211 38.000 -0.165 0.000 1.470 367 I HN 0.700 nan 8.210 nan 0.000 0.586 368 I N 4.312 124.804 120.570 -0.130 0.000 2.740 368 I HA 0.608 4.778 4.170 0.000 0.000 0.303 368 I C -0.775 175.402 176.117 0.100 0.000 1.044 368 I CA -1.061 60.236 61.300 -0.004 0.000 1.064 368 I CB 2.172 40.130 38.000 -0.071 0.000 1.249 368 I HN 0.604 nan 8.210 nan 0.000 0.433 369 W N 5.115 126.402 121.300 -0.021 0.000 2.237 369 W HA 0.530 5.190 4.660 0.000 0.000 0.289 369 W C 0.634 177.159 176.519 0.010 0.000 0.988 369 W CA -0.300 57.033 57.345 -0.019 0.000 1.671 369 W CB 1.919 31.410 29.460 0.051 0.000 1.746 369 W HN 1.014 nan 8.180 nan 0.000 0.380 370 A N 1.915 124.602 122.820 -0.222 0.000 1.916 370 A HA -0.381 3.939 4.320 0.000 0.000 0.224 370 A C 1.826 179.085 177.584 -0.542 0.000 1.366 370 A CA 3.333 55.185 52.037 -0.308 0.000 0.692 370 A CB -1.300 17.581 19.000 -0.198 0.000 0.841 370 A HN 0.579 nan 8.150 nan 0.000 0.480 371 T N -5.889 108.383 114.554 -0.470 0.000 3.320 371 T HA 0.009 4.359 4.350 0.000 0.000 0.262 371 T C 0.722 175.547 174.700 0.210 0.000 1.187 371 T CA 1.314 63.288 62.100 -0.209 0.000 1.038 371 T CB -0.247 68.614 68.868 -0.011 0.000 0.939 371 T HN 0.740 nan 8.240 nan 0.000 0.550 372 W N 0.516 121.839 121.300 0.037 0.000 4.811 372 W HA 0.380 5.040 4.660 0.000 0.000 0.178 372 W C -0.774 175.809 176.519 0.105 0.000 1.104 372 W CA -0.203 57.228 57.345 0.143 0.000 1.779 372 W CB 0.912 30.546 29.460 0.290 0.000 0.601 372 W HN -0.221 nan 8.180 nan 0.000 1.017 373 K N 0.734 121.213 120.400 0.132 0.000 2.435 373 K HA 0.343 4.663 4.320 0.000 0.000 0.251 373 K C -0.027 176.616 176.600 0.071 0.000 0.954 373 K CA -0.273 56.020 56.287 0.011 0.000 0.820 373 K CB 1.030 33.667 32.500 0.229 0.000 1.292 373 K HN -0.043 nan 8.250 nan 0.000 0.436 374 T N -1.170 113.409 114.554 0.042 0.000 2.906 374 T HA -0.046 4.304 4.350 0.000 0.000 0.329 374 T C 1.204 175.980 174.700 0.127 0.000 1.091 374 T CA 0.204 62.355 62.100 0.085 0.000 1.127 374 T CB 0.518 69.422 68.868 0.061 0.000 1.035 374 T HN 0.599 nan 8.240 nan 0.000 0.547 375 R N 1.236 121.824 120.500 0.147 0.000 2.341 375 R HA -0.019 4.321 4.340 0.000 0.000 0.213 375 R C 0.590 176.702 176.300 -0.313 0.000 1.082 375 R CA 0.923 56.997 56.100 -0.043 0.000 1.017 375 R CB -0.006 30.220 30.300 -0.123 0.000 0.860 375 R HN 0.819 nan 8.270 nan 0.000 0.473 376 W N -0.398 120.748 121.300 -0.257 0.000 2.862 376 W HA 0.090 4.750 4.660 0.000 0.000 0.426 376 W C -0.877 175.321 176.519 -0.534 0.000 0.950 376 W CA -0.575 56.332 57.345 -0.730 0.000 2.150 376 W CB 0.380 29.418 29.460 -0.704 0.000 1.161 376 W HN -0.077 nan 8.180 nan 0.000 0.696 377 Y N 1.298 121.542 120.300 -0.093 0.000 2.555 377 Y HA 0.348 4.898 4.550 0.000 0.000 0.326 377 Y C 0.171 176.191 175.900 0.201 0.000 0.984 377 Y CA -0.989 57.146 58.100 0.059 0.000 1.298 377 Y CB 0.497 38.963 38.460 0.010 0.000 1.094 377 Y HN -0.272 nan 8.280 nan 0.000 0.500 378 S N 5.015 120.788 115.700 0.122 0.000 2.579 378 S HA 0.364 4.834 4.470 0.000 0.000 0.275 378 S C 0.308 174.776 174.600 -0.221 0.000 1.345 378 S CA -0.460 57.736 58.200 -0.006 0.000 1.031 378 S CB 0.323 63.580 63.200 0.095 0.000 0.892 378 S HN 0.742 nan 8.310 nan 0.000 0.529 379 M N 3.054 122.552 119.600 -0.169 0.000 2.055 379 M HA 0.369 4.849 4.480 0.000 0.000 0.279 379 M C 1.162 177.255 176.300 -0.346 0.000 1.236 379 M CA 0.546 55.712 55.300 -0.223 0.000 1.074 379 M CB 0.510 33.039 32.600 -0.118 0.000 1.394 379 M HN 0.802 nan 8.290 nan 0.000 0.492 380 K N -0.162 119.886 120.400 -0.588 0.000 2.424 380 K HA 0.233 4.553 4.320 0.000 0.000 0.198 380 K C -0.582 175.851 176.600 -0.279 0.000 1.190 380 K CA 0.486 56.204 56.287 -0.948 0.000 0.935 380 K CB 0.745 32.206 32.500 -1.732 0.000 1.087 380 K HN 0.519 nan 8.250 nan 0.000 0.524 381 K N 0.720 120.997 120.400 -0.204 0.000 2.525 381 K HA 0.303 4.623 4.320 0.000 0.000 0.254 381 K C -1.544 174.992 176.600 -0.107 0.000 0.934 381 K CA -0.647 55.576 56.287 -0.107 0.000 0.802 381 K CB 2.430 34.853 32.500 -0.127 0.000 1.295 381 K HN -0.108 nan 8.250 nan 0.000 0.433 382 T N 0.047 114.549 114.554 -0.087 0.000 2.887 382 T HA 0.647 4.997 4.350 0.000 0.000 0.292 382 T C -1.208 173.402 174.700 -0.149 0.000 1.087 382 T CA -0.716 61.312 62.100 -0.120 0.000 1.009 382 T CB 2.028 70.855 68.868 -0.070 0.000 1.203 382 T HN 0.609 nan 8.240 nan 0.000 0.518 383 T N 1.217 115.647 114.554 -0.207 0.000 3.559 383 T HA 0.450 4.800 4.350 0.000 0.000 0.391 383 T C -2.036 172.441 174.700 -0.371 0.000 1.522 383 T CA -0.606 61.330 62.100 -0.273 0.000 1.159 383 T CB 0.542 69.265 68.868 -0.241 0.000 1.384 383 T HN 0.534 nan 8.240 nan 0.000 0.475 384 M N 4.951 124.230 119.600 -0.534 0.000 2.046 384 M HA 0.451 4.931 4.480 0.000 0.000 0.309 384 M C 0.001 175.852 176.300 -0.748 0.000 0.935 384 M CA -0.780 54.094 55.300 -0.710 0.000 0.915 384 M CB 1.884 33.859 32.600 -1.042 0.000 1.474 384 M HN 0.480 nan 8.290 nan 0.000 0.415 385 K N 2.412 122.489 120.400 -0.537 0.000 2.760 385 K HA 0.813 5.133 4.320 0.000 0.000 0.285 385 K C -0.490 176.110 176.600 -0.000 0.000 1.016 385 K CA -0.852 55.216 56.287 -0.365 0.000 1.087 385 K CB 1.420 33.364 32.500 -0.926 0.000 1.427 385 K HN 0.664 nan 8.250 nan 0.000 0.524 386 I N 0.295 121.101 120.570 0.394 0.000 2.732 386 I HA 0.190 4.360 4.170 0.000 0.000 0.285 386 I C -2.187 174.373 176.117 0.739 0.000 1.672 386 I CA -0.492 61.182 61.300 0.625 0.000 1.099 386 I CB 0.831 39.194 38.000 0.606 0.000 1.571 386 I HN 0.441 nan 8.210 nan 0.000 0.437 387 I N 9.907 130.871 120.570 0.658 0.000 2.802 387 I HA 0.631 4.801 4.170 0.000 0.000 0.298 387 I C -2.402 173.727 176.117 0.020 0.000 1.176 387 I CA -2.254 59.172 61.300 0.211 0.000 1.025 387 I CB 2.817 40.601 38.000 -0.359 0.000 1.243 387 I HN 0.276 nan 8.210 nan 0.000 0.424 388 P HA -0.029 nan 4.420 nan 0.000 0.266 388 P C 0.843 178.020 177.300 -0.205 0.000 1.195 388 P CA 0.177 62.884 63.100 -0.656 0.000 0.768 388 P CB 0.447 31.750 31.700 -0.661 0.000 0.838 389 F N 5.089 124.913 119.950 -0.209 0.000 2.045 389 F HA -0.316 4.211 4.527 0.000 0.000 0.297 389 F C 2.233 177.978 175.800 -0.092 0.000 1.114 389 F CA 2.651 60.600 58.000 -0.085 0.000 1.207 389 F CB -1.302 37.678 39.000 -0.033 0.000 0.964 389 F HN 0.509 nan 8.300 nan 0.000 0.486 390 N N -0.381 118.269 118.700 -0.084 0.000 2.314 390 N HA -0.272 4.468 4.740 0.000 0.000 0.191 390 N C 1.279 176.642 175.510 -0.243 0.000 1.007 390 N CA 0.440 53.395 53.050 -0.158 0.000 0.883 390 N CB -0.267 38.178 38.487 -0.069 0.000 0.969 390 N HN 0.192 nan 8.380 nan 0.000 0.441 391 R N 0.184 120.525 120.500 -0.266 0.000 2.896 391 R HA 0.103 4.443 4.340 0.000 0.000 0.283 391 R C 1.483 177.608 176.300 -0.292 0.000 1.201 391 R CA -0.473 55.464 56.100 -0.273 0.000 1.178 391 R CB -0.251 29.860 30.300 -0.315 0.000 1.152 391 R HN 0.167 nan 8.270 nan 0.000 0.590 392 L N 0.761 121.826 121.223 -0.263 0.000 1.951 392 L HA -0.171 4.169 4.340 0.000 0.000 0.222 392 L C 0.192 176.936 176.870 -0.210 0.000 1.078 392 L CA 2.096 56.807 54.840 -0.215 0.000 0.778 392 L CB -1.395 40.553 42.059 -0.185 0.000 0.893 392 L HN 0.745 nan 8.230 nan 0.000 0.436 393 T N 3.841 118.281 114.554 -0.189 0.000 2.328 393 T HA -0.057 4.293 4.350 0.000 0.000 0.214 393 T C 0.609 175.206 174.700 -0.172 0.000 1.138 393 T CA 0.689 62.732 62.100 -0.094 0.000 2.037 393 T CB -1.188 67.702 68.868 0.035 0.000 1.069 393 T HN 0.387 nan 8.240 nan 0.000 0.439 394 I N 1.589 122.085 120.570 -0.124 0.000 6.313 394 I HA -0.254 3.916 4.170 0.000 0.000 0.126 394 I C 1.147 177.089 176.117 -0.292 0.000 1.598 394 I CA 1.261 62.489 61.300 -0.121 0.000 2.457 394 I CB -2.348 35.653 38.000 0.003 0.000 3.027 394 I HN 0.842 nan 8.210 nan 0.000 0.280 395 G N 1.440 110.060 108.800 -0.301 0.000 2.645 395 G HA2 0.413 4.373 3.960 0.000 0.000 0.210 395 G HA3 0.413 4.373 3.960 0.000 0.000 0.210 395 G C 0.501 175.281 174.900 -0.201 0.000 1.304 395 G CA 0.979 45.855 45.100 -0.373 0.000 0.556 395 G HN 0.558 nan 8.290 nan 0.000 1.003 396 E N -2.184 117.915 120.200 -0.169 0.000 3.867 396 E HA 0.500 4.850 4.350 0.000 0.000 0.165 396 E C 0.347 176.884 176.600 -0.106 0.000 1.508 396 E CA -0.120 56.211 56.400 -0.116 0.000 1.078 396 E CB 0.113 29.749 29.700 -0.106 0.000 2.384 396 E HN 0.993 nan 8.360 nan 0.000 0.885 397 G N 0.000 108.737 108.800 -0.106 0.000 5.446 397 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 397 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 397 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 397 G HN 0.000 nan 8.290 nan 0.000 0.925