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 2z4e_1_C DATA FIRST_RESID 102 DATA SEQUENCE THDSSIRYLQ EIYNSNNQKI VNLKEKVAQL EAQCQEPCKD TVQIHDITGK DATA SEQUENCE DcQDIANKGA KQSGLYFIKP LKANQQFLVY cEIDGSGNGW TVFQKRLDGS DATA SEQUENCE VDFKKNWIQY KEGFGHLSPT GTTEFWLGNE KIHLISTQSA IPYALRVELE DATA SEQUENCE DWNGRTSTAD YAMFKVGPEA DKYRLTYAYF AGGDAGDAFD GFDFGDDPSD DATA SEQUENCE KFFTSHNGMQ FSTWDNDNDK FEGNcAEQDG SGWWMNKcHA GHLNGVYYQG DATA SEQUENCE GTYSKASTPN GYDNGIIWAT WKTRWYSMKK TTMKIIPFNR LT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 102 T HA 0.000 nan 4.350 nan 0.000 0.228 102 T C 0.000 174.772 174.700 0.119 0.000 1.109 102 T CA 0.000 62.134 62.100 0.057 0.000 1.349 102 T CB 0.000 68.886 68.868 0.030 0.000 0.612 103 H N 2.330 121.391 119.070 -0.016 0.000 3.098 103 H HA 0.382 4.938 4.556 -0.000 0.000 0.293 103 H C -1.575 173.738 175.328 -0.025 0.000 1.231 103 H CA 0.129 56.163 56.048 -0.023 0.000 1.592 103 H CB 1.067 30.811 29.762 -0.029 0.000 2.251 103 H HN 0.946 nan 8.280 nan 0.000 0.415 104 D N 1.568 121.963 120.400 -0.008 0.000 3.603 104 D HA -0.042 4.598 4.640 -0.000 0.000 0.284 104 D C 0.219 176.480 176.300 -0.065 0.000 1.200 104 D CA 0.278 54.319 54.000 0.068 0.000 0.850 104 D CB -0.641 40.203 40.800 0.073 0.000 1.770 104 D HN 0.196 nan 8.370 nan 0.000 0.383 105 S N -0.203 115.358 115.700 -0.232 0.000 2.595 105 S HA -0.029 4.441 4.470 -0.000 0.000 0.235 105 S C 1.564 176.097 174.600 -0.112 0.000 0.974 105 S CA 1.242 59.361 58.200 -0.136 0.000 0.942 105 S CB -0.154 62.935 63.200 -0.185 0.000 0.766 105 S HN 0.504 nan 8.310 nan 0.000 0.536 106 S N -0.280 115.328 115.700 -0.154 0.000 2.514 106 S HA 0.171 4.641 4.470 -0.000 0.000 0.223 106 S C 1.409 176.038 174.600 0.048 0.000 1.046 106 S CA -0.136 57.960 58.200 -0.173 0.000 0.914 106 S CB -0.364 62.759 63.200 -0.127 0.000 0.807 106 S HN 0.357 nan 8.310 nan 0.000 0.497 107 I N 3.937 124.546 120.570 0.064 0.000 2.361 107 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 107 I C 2.724 178.896 176.117 0.093 0.000 1.133 107 I CA 0.968 62.310 61.300 0.071 0.000 1.413 107 I CB -0.589 37.440 38.000 0.048 0.000 1.073 107 I HN 0.451 nan 8.210 nan 0.000 0.424 108 R N -0.614 119.958 120.500 0.119 0.000 2.073 108 R HA -0.170 4.170 4.340 -0.000 0.000 0.229 108 R C 2.243 178.645 176.300 0.169 0.000 1.120 108 R CA 1.150 57.322 56.100 0.119 0.000 0.967 108 R CB -1.296 29.068 30.300 0.108 0.000 0.862 108 R HN 0.169 nan 8.270 nan 0.000 0.436 109 Y N 1.856 122.168 120.300 0.019 0.000 2.002 109 Y HA -0.266 4.284 4.550 -0.000 0.000 0.268 109 Y C 2.374 178.297 175.900 0.038 0.000 1.177 109 Y CA 2.019 60.133 58.100 0.024 0.000 1.111 109 Y CB -0.557 37.917 38.460 0.024 0.000 0.952 109 Y HN -0.037 nan 8.280 nan 0.000 0.491 110 L N -0.626 120.740 121.223 0.238 0.000 2.027 110 L HA -0.215 4.125 4.340 -0.000 0.000 0.206 110 L C 2.431 179.390 176.870 0.148 0.000 1.074 110 L CA 1.817 56.754 54.840 0.161 0.000 0.745 110 L CB -1.435 40.698 42.059 0.124 0.000 0.898 110 L HN 0.188 nan 8.230 nan 0.000 0.433 111 Q N 0.205 120.076 119.800 0.118 0.000 2.173 111 Q HA -0.247 4.093 4.340 -0.000 0.000 0.208 111 Q C 2.047 178.143 176.000 0.159 0.000 0.989 111 Q CA 1.882 57.753 55.803 0.113 0.000 0.872 111 Q CB -0.105 28.668 28.738 0.059 0.000 0.909 111 Q HN 0.565 nan 8.270 nan 0.000 0.420 112 E N -0.356 119.907 120.200 0.105 0.000 2.012 112 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 112 E C 2.031 178.673 176.600 0.071 0.000 1.007 112 E CA 1.683 58.121 56.400 0.063 0.000 0.816 112 E CB -0.312 29.389 29.700 0.001 0.000 0.762 112 E HN 0.466 nan 8.360 nan 0.000 0.451 113 I N 0.407 121.022 120.570 0.076 0.000 2.208 113 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 113 I C 2.532 178.696 176.117 0.078 0.000 1.097 113 I CA 1.351 62.688 61.300 0.062 0.000 1.363 113 I CB -0.599 37.444 38.000 0.072 0.000 1.051 113 I HN 0.180 nan 8.210 nan 0.000 0.413 114 Y N 2.911 123.222 120.300 0.018 0.000 2.053 114 Y HA -0.321 4.229 4.550 -0.000 0.000 0.277 114 Y C 2.511 178.417 175.900 0.009 0.000 1.159 114 Y CA 2.025 60.135 58.100 0.015 0.000 1.125 114 Y CB -0.471 38.000 38.460 0.019 0.000 0.969 114 Y HN 0.164 nan 8.280 nan 0.000 0.492 115 N N -0.033 118.725 118.700 0.095 0.000 2.166 115 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 115 N C 2.166 177.622 175.510 -0.090 0.000 1.019 115 N CA 1.305 54.337 53.050 -0.030 0.000 0.856 115 N CB -0.809 37.742 38.487 0.107 0.000 0.993 115 N HN 0.473 nan 8.380 nan 0.000 0.426 116 S N 2.357 118.034 115.700 -0.039 0.000 2.414 116 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 116 S C 1.504 176.059 174.600 -0.074 0.000 1.041 116 S CA 1.928 60.102 58.200 -0.043 0.000 1.114 116 S CB -0.724 62.463 63.200 -0.022 0.000 1.064 116 S HN 0.633 nan 8.310 nan 0.000 0.420 117 N N 0.447 119.095 118.700 -0.087 0.000 2.573 117 N HA -0.078 4.662 4.740 -0.000 0.000 0.187 117 N C 1.728 177.154 175.510 -0.140 0.000 1.107 117 N CA 0.728 53.722 53.050 -0.093 0.000 0.918 117 N CB -0.581 37.865 38.487 -0.069 0.000 0.966 117 N HN 0.554 nan 8.380 nan 0.000 0.448 118 N N 0.655 119.223 118.700 -0.220 0.000 2.216 118 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 118 N C 1.755 177.182 175.510 -0.138 0.000 1.017 118 N CA 0.742 53.642 53.050 -0.251 0.000 0.861 118 N CB 0.093 38.341 38.487 -0.398 0.000 0.986 118 N HN 0.261 nan 8.380 nan 0.000 0.428 119 Q N 1.313 121.049 119.800 -0.107 0.000 2.187 119 Q HA -0.001 4.339 4.340 -0.000 0.000 0.199 119 Q C 1.750 177.718 176.000 -0.053 0.000 0.957 119 Q CA 1.140 56.905 55.803 -0.065 0.000 0.857 119 Q CB 0.172 28.881 28.738 -0.048 0.000 0.929 119 Q HN -0.003 nan 8.270 nan 0.000 0.453 120 K N 0.304 120.669 120.400 -0.058 0.000 2.057 120 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 120 K C 2.027 178.601 176.600 -0.043 0.000 1.049 120 K CA 1.277 57.537 56.287 -0.045 0.000 0.931 120 K CB -0.400 32.074 32.500 -0.044 0.000 0.714 120 K HN 0.351 nan 8.250 nan 0.000 0.440 121 I N 0.625 121.162 120.570 -0.055 0.000 2.208 121 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 121 I C 2.277 178.371 176.117 -0.038 0.000 1.097 121 I CA 0.938 62.209 61.300 -0.048 0.000 1.363 121 I CB -0.253 37.709 38.000 -0.062 0.000 1.051 121 I HN -0.135 nan 8.210 nan 0.000 0.413 122 V N 1.069 120.958 119.914 -0.041 0.000 2.343 122 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 122 V C 1.961 178.040 176.094 -0.024 0.000 1.051 122 V CA 2.229 64.511 62.300 -0.031 0.000 1.036 122 V CB -0.929 30.875 31.823 -0.031 0.000 0.654 122 V HN 0.488 nan 8.190 nan 0.000 0.451 123 N N 0.051 118.736 118.700 -0.025 0.000 2.084 123 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 123 N C 1.804 177.303 175.510 -0.018 0.000 1.030 123 N CA 1.222 54.260 53.050 -0.020 0.000 0.849 123 N CB -0.221 38.254 38.487 -0.020 0.000 1.012 123 N HN 0.323 nan 8.380 nan 0.000 0.423 124 L N 2.063 123.274 121.223 -0.020 0.000 2.079 124 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 124 L C 1.710 178.572 176.870 -0.014 0.000 1.081 124 L CA 1.705 56.535 54.840 -0.017 0.000 0.752 124 L CB -0.302 41.746 42.059 -0.018 0.000 0.896 124 L HN 0.014 nan 8.230 nan 0.000 0.433 125 K N -0.564 119.827 120.400 -0.016 0.000 2.148 125 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 125 K C 1.907 178.500 176.600 -0.011 0.000 1.050 125 K CA 1.534 57.813 56.287 -0.013 0.000 0.942 125 K CB -0.091 32.401 32.500 -0.014 0.000 0.724 125 K HN 0.515 nan 8.250 nan 0.000 0.446 126 E N 0.890 121.083 120.200 -0.011 0.000 2.072 126 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 126 E C 1.934 178.529 176.600 -0.009 0.000 0.985 126 E CA 0.845 57.239 56.400 -0.009 0.000 0.801 126 E CB 0.035 29.729 29.700 -0.010 0.000 0.750 126 E HN 0.177 nan 8.360 nan 0.000 0.452 127 K N 1.032 121.426 120.400 -0.009 0.000 2.280 127 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 127 K C 1.933 178.528 176.600 -0.008 0.000 1.047 127 K CA 0.595 56.877 56.287 -0.008 0.000 0.942 127 K CB 0.215 32.709 32.500 -0.009 0.000 0.739 127 K HN -0.040 nan 8.250 nan 0.000 0.457 128 V N 0.641 120.551 119.914 -0.008 0.000 2.488 128 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 128 V C 2.237 178.327 176.094 -0.006 0.000 1.046 128 V CA 1.636 63.932 62.300 -0.007 0.000 1.053 128 V CB -0.093 31.726 31.823 -0.007 0.000 0.679 128 V HN 0.426 nan 8.190 nan 0.000 0.458 129 A N -0.698 122.118 122.820 -0.006 0.000 1.940 129 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 129 A C 2.133 179.714 177.584 -0.005 0.000 1.176 129 A CA 1.954 53.988 52.037 -0.005 0.000 0.631 129 A CB -0.419 18.578 19.000 -0.006 0.000 0.814 129 A HN 0.635 nan 8.150 nan 0.000 0.446 130 Q N -1.266 118.531 119.800 -0.005 0.000 2.079 130 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 130 Q C 2.082 178.079 176.000 -0.005 0.000 0.974 130 Q CA 1.284 57.084 55.803 -0.005 0.000 0.840 130 Q CB -0.306 28.429 28.738 -0.005 0.000 0.898 130 Q HN 0.570 nan 8.270 nan 0.000 0.430 131 L N 1.398 122.618 121.223 -0.005 0.000 2.012 131 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 131 L C 2.210 179.077 176.870 -0.004 0.000 1.073 131 L CA 1.963 56.801 54.840 -0.004 0.000 0.748 131 L CB -0.484 41.573 42.059 -0.004 0.000 0.891 131 L HN 0.207 nan 8.230 nan 0.000 0.431 132 E N -0.789 119.409 120.200 -0.004 0.000 2.147 132 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 132 E C 2.002 178.600 176.600 -0.003 0.000 1.005 132 E CA 1.383 57.781 56.400 -0.004 0.000 0.810 132 E CB -0.192 29.505 29.700 -0.004 0.000 0.736 132 E HN 0.628 nan 8.360 nan 0.000 0.460 133 A N 0.224 123.041 122.820 -0.004 0.000 2.066 133 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 133 A C 2.002 179.584 177.584 -0.004 0.000 1.157 133 A CA 0.857 52.892 52.037 -0.004 0.000 0.670 133 A CB -0.160 18.838 19.000 -0.004 0.000 0.804 133 A HN 0.226 nan 8.150 nan 0.000 0.453 134 Q N -0.785 119.013 119.800 -0.004 0.000 2.172 134 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 134 Q C 0.669 176.666 176.000 -0.004 0.000 0.964 134 Q CA 0.966 56.766 55.803 -0.004 0.000 0.855 134 Q CB -0.323 28.413 28.738 -0.004 0.000 0.918 134 Q HN 0.639 nan 8.270 nan 0.000 0.444 135 C N 1.827 121.125 119.300 -0.003 0.000 2.626 135 C HA 0.339 4.798 4.460 -0.000 0.000 0.356 135 C C 1.344 176.332 174.990 -0.003 0.000 1.398 135 C CA -0.602 58.414 59.018 -0.003 0.000 1.678 135 C CB -0.415 27.323 27.740 -0.003 0.000 2.430 135 C HN 0.333 nan 8.230 nan 0.000 0.561 136 Q N -0.084 119.714 119.800 -0.003 0.000 2.369 136 Q HA 0.155 4.495 4.340 -0.000 0.000 0.254 136 Q C 0.558 176.556 176.000 -0.003 0.000 0.858 136 Q CA 0.387 56.188 55.803 -0.003 0.000 0.961 136 Q CB 0.505 29.241 28.738 -0.003 0.000 1.119 136 Q HN 0.589 nan 8.270 nan 0.000 0.538 137 E N 2.672 122.870 120.200 -0.004 0.000 2.373 137 E HA 0.212 4.562 4.350 -0.000 0.000 0.263 137 E C -1.760 174.838 176.600 -0.004 0.000 1.073 137 E CA -1.222 55.176 56.400 -0.004 0.000 0.894 137 E CB 0.450 30.147 29.700 -0.005 0.000 1.008 137 E HN 0.145 nan 8.360 nan 0.000 0.420 138 P HA 0.258 nan 4.420 nan 0.000 0.282 138 P C -0.346 176.951 177.300 -0.004 0.000 1.287 138 P CA -0.505 62.593 63.100 -0.003 0.000 0.792 138 P CB 0.639 32.337 31.700 -0.003 0.000 1.163 139 C N 0.383 119.680 119.300 -0.004 0.000 2.657 139 C HA 0.211 4.671 4.460 -0.000 0.000 0.404 139 C C 0.955 175.940 174.990 -0.007 0.000 1.291 139 C CA -0.427 58.588 59.018 -0.005 0.000 2.218 139 C CB -0.662 27.075 27.740 -0.005 0.000 2.687 139 C HN 0.408 nan 8.230 nan 0.000 0.634 140 K N 2.303 122.698 120.400 -0.009 0.000 2.378 140 K HA 0.095 4.415 4.320 -0.000 0.000 0.288 140 K C -0.305 176.288 176.600 -0.012 0.000 1.057 140 K CA 0.397 56.677 56.287 -0.011 0.000 0.971 140 K CB 0.275 32.767 32.500 -0.012 0.000 0.975 140 K HN 0.679 nan 8.250 nan 0.000 0.475 141 D N 2.267 122.658 120.400 -0.014 0.000 2.316 141 D HA 0.010 4.650 4.640 -0.000 0.000 0.245 141 D C 1.104 177.392 176.300 -0.020 0.000 1.171 141 D CA -0.047 53.944 54.000 -0.015 0.000 0.856 141 D CB 1.075 41.867 40.800 -0.013 0.000 1.090 141 D HN 0.572 nan 8.370 nan 0.000 0.476 142 T N 0.263 114.807 114.554 -0.018 0.000 2.881 142 T HA -0.113 4.237 4.350 -0.000 0.000 0.270 142 T C 1.191 175.875 174.700 -0.026 0.000 1.068 142 T CA 0.536 62.624 62.100 -0.019 0.000 1.131 142 T CB -0.227 68.635 68.868 -0.011 0.000 0.871 142 T HN 0.205 nan 8.240 nan 0.000 0.479 143 V N 1.742 121.641 119.914 -0.024 0.000 2.368 143 V HA 0.484 4.604 4.120 -0.000 0.000 0.266 143 V C -0.830 175.230 176.094 -0.058 0.000 1.045 143 V CA -0.798 61.483 62.300 -0.031 0.000 0.899 143 V CB 0.407 32.221 31.823 -0.014 0.000 1.006 143 V HN 0.510 nan 8.190 nan 0.000 0.470 144 Q N 5.521 125.263 119.800 -0.098 0.000 2.348 144 Q HA 0.665 5.005 4.340 -0.000 0.000 0.271 144 Q C -0.977 174.893 176.000 -0.217 0.000 1.067 144 Q CA -0.836 54.880 55.803 -0.146 0.000 0.839 144 Q CB 3.179 31.810 28.738 -0.178 0.000 1.354 144 Q HN 0.779 nan 8.270 nan 0.000 0.447 145 I N 1.506 121.948 120.570 -0.214 0.000 2.377 145 I HA 0.269 4.439 4.170 -0.000 0.000 0.293 145 I C -0.342 175.583 176.117 -0.321 0.000 0.987 145 I CA -0.758 60.390 61.300 -0.254 0.000 1.185 145 I CB 1.033 38.930 38.000 -0.172 0.000 1.341 145 I HN 0.565 nan 8.210 nan 0.000 0.455 146 H N 3.429 122.225 119.070 -0.456 0.000 2.679 146 H HA 0.042 4.598 4.556 -0.000 0.000 0.369 146 H C 0.083 175.290 175.328 -0.201 0.000 1.178 146 H CA 0.243 56.013 56.048 -0.463 0.000 1.419 146 H CB 0.777 29.892 29.762 -1.077 0.000 1.458 146 H HN 0.515 nan 8.280 nan 0.000 0.605 147 D N 0.650 121.069 120.400 0.032 0.000 2.183 147 D HA 0.023 4.663 4.640 -0.000 0.000 0.205 147 D C 0.107 176.483 176.300 0.127 0.000 0.962 147 D CA 0.489 54.534 54.000 0.075 0.000 0.849 147 D CB 0.077 40.904 40.800 0.044 0.000 0.978 147 D HN 0.300 nan 8.370 nan 0.000 0.488 148 I N 0.569 121.248 120.570 0.180 0.000 2.892 148 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 148 I C 0.735 176.982 176.117 0.217 0.000 1.205 148 I CA 0.582 61.992 61.300 0.183 0.000 1.409 148 I CB 0.666 38.780 38.000 0.190 0.000 1.367 148 I HN -0.212 nan 8.210 nan 0.000 0.597 149 T N 2.462 117.089 114.554 0.123 0.000 2.883 149 T HA 0.867 5.217 4.350 -0.000 0.000 0.296 149 T C -0.189 174.527 174.700 0.027 0.000 1.117 149 T CA -0.550 61.606 62.100 0.094 0.000 1.006 149 T CB 2.073 70.983 68.868 0.071 0.000 1.191 149 T HN 0.991 nan 8.240 nan 0.000 0.508 150 G N 0.099 108.896 108.800 -0.006 0.000 2.488 150 G HA2 0.405 4.365 3.960 -0.000 0.000 0.301 150 G HA3 0.405 4.365 3.960 -0.000 0.000 0.301 150 G C -0.148 174.726 174.900 -0.044 0.000 1.339 150 G CA -0.750 44.333 45.100 -0.027 0.000 0.803 150 G HN 0.549 nan 8.290 nan 0.000 0.482 151 K N -0.522 119.861 120.400 -0.028 0.000 2.148 151 K HA 0.105 4.425 4.320 -0.000 0.000 0.204 151 K C 0.459 177.052 176.600 -0.012 0.000 1.050 151 K CA 1.959 58.237 56.287 -0.016 0.000 0.942 151 K CB -0.046 32.465 32.500 0.017 0.000 0.724 151 K HN 0.670 nan 8.250 nan 0.000 0.446 152 D N -2.944 117.454 120.400 -0.003 0.000 2.921 152 D HA 0.099 4.739 4.640 -0.000 0.000 0.329 152 D C 0.297 176.574 176.300 -0.037 0.000 1.293 152 D CA -0.741 53.270 54.000 0.019 0.000 0.964 152 D CB 0.103 40.993 40.800 0.149 0.000 1.435 152 D HN -0.195 nan 8.370 nan 0.000 0.548 153 c N -1.080 117.502 118.600 -0.031 0.000 2.467 153 c HA 0.008 4.578 4.570 -0.000 0.000 0.279 153 c C 2.305 176.312 174.090 -0.138 0.000 1.347 153 c CA 0.925 57.178 56.329 -0.126 0.000 1.748 153 c CB -0.855 41.600 42.510 -0.092 0.000 1.977 153 c HN 0.625 nan 8.230 nan 0.000 0.501 154 Q N 1.926 121.673 119.800 -0.088 0.000 2.084 154 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 154 Q C 1.641 177.576 176.000 -0.108 0.000 0.978 154 Q CA 2.125 57.856 55.803 -0.121 0.000 0.844 154 Q CB -0.632 28.025 28.738 -0.134 0.000 0.898 154 Q HN 0.613 nan 8.270 nan 0.000 0.426 155 D N -0.559 119.793 120.400 -0.080 0.000 2.123 155 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 155 D C 1.734 177.986 176.300 -0.081 0.000 0.992 155 D CA 1.367 55.327 54.000 -0.067 0.000 0.833 155 D CB -0.180 40.594 40.800 -0.042 0.000 0.954 155 D HN 0.427 nan 8.370 nan 0.000 0.455 156 I N 0.115 120.615 120.570 -0.116 0.000 2.315 156 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 156 I C 2.412 178.437 176.117 -0.154 0.000 1.117 156 I CA 0.908 62.120 61.300 -0.146 0.000 1.404 156 I CB -0.243 37.590 38.000 -0.277 0.000 1.071 156 I HN 0.035 nan 8.210 nan 0.000 0.419 157 A N 1.063 123.781 122.820 -0.170 0.000 1.877 157 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 157 A C 1.942 179.469 177.584 -0.094 0.000 1.186 157 A CA 1.735 53.687 52.037 -0.142 0.000 0.620 157 A CB -0.667 18.249 19.000 -0.139 0.000 0.822 157 A HN 0.404 nan 8.150 nan 0.000 0.443 158 N N 0.236 118.885 118.700 -0.086 0.000 2.513 158 N HA -0.093 4.647 4.740 -0.000 0.000 0.187 158 N C 0.629 176.110 175.510 -0.048 0.000 1.056 158 N CA 0.955 53.966 53.050 -0.065 0.000 0.907 158 N CB -0.197 38.251 38.487 -0.065 0.000 0.954 158 N HN 0.562 nan 8.380 nan 0.000 0.445 159 K N -0.130 120.243 120.400 -0.046 0.000 2.577 159 K HA 0.217 4.537 4.320 -0.000 0.000 0.210 159 K C 0.737 177.328 176.600 -0.016 0.000 1.048 159 K CA 0.074 56.346 56.287 -0.025 0.000 1.188 159 K CB 0.339 32.830 32.500 -0.016 0.000 0.910 159 K HN 0.106 nan 8.250 nan 0.000 0.483 160 G N 1.230 110.015 108.800 -0.024 0.000 2.184 160 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.264 160 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.264 160 G C 0.383 175.278 174.900 -0.007 0.000 0.975 160 G CA 0.162 45.254 45.100 -0.013 0.000 0.642 160 G HN 0.526 nan 8.290 nan 0.000 0.536 161 A N -0.127 122.682 122.820 -0.017 0.000 2.567 161 A HA 0.504 4.824 4.320 -0.000 0.000 0.240 161 A C 1.430 178.994 177.584 -0.033 0.000 1.053 161 A CA 1.469 53.502 52.037 -0.006 0.000 0.755 161 A CB 0.359 19.307 19.000 -0.087 0.000 0.978 161 A HN 0.301 nan 8.150 nan 0.000 0.507 162 K N 0.666 121.066 120.400 -0.000 0.000 2.216 162 K HA 0.053 4.373 4.320 -0.000 0.000 0.207 162 K C 0.816 177.408 176.600 -0.013 0.000 1.041 162 K CA 0.490 56.774 56.287 -0.005 0.000 0.966 162 K CB -0.356 32.156 32.500 0.020 0.000 0.955 162 K HN 0.952 nan 8.250 nan 0.000 0.468 163 Q N 1.476 121.279 119.800 0.005 0.000 2.260 163 Q HA 0.278 4.618 4.340 -0.000 0.000 0.242 163 Q C -0.452 175.524 176.000 -0.040 0.000 0.932 163 Q CA -0.173 55.635 55.803 0.009 0.000 0.891 163 Q CB 0.974 29.756 28.738 0.073 0.000 1.222 163 Q HN -0.161 nan 8.270 nan 0.000 0.453 164 S N 0.086 115.770 115.700 -0.026 0.000 2.565 164 S HA 0.754 5.224 4.470 -0.000 0.000 0.276 164 S C 0.194 174.745 174.600 -0.081 0.000 1.326 164 S CA 0.237 58.371 58.200 -0.111 0.000 1.045 164 S CB 0.840 64.009 63.200 -0.051 0.000 0.918 164 S HN 0.919 nan 8.310 nan 0.000 0.505 165 G N 1.128 109.808 108.800 -0.201 0.000 2.356 165 G HA2 0.343 4.303 3.960 -0.000 0.000 0.281 165 G HA3 0.343 4.303 3.960 -0.000 0.000 0.281 165 G C -1.915 172.975 174.900 -0.016 0.000 1.246 165 G CA -1.016 44.065 45.100 -0.032 0.000 0.889 165 G HN 0.586 nan 8.290 nan 0.000 0.486 166 L N 0.992 122.246 121.223 0.050 0.000 2.265 166 L HA 0.626 4.966 4.340 -0.000 0.000 0.288 166 L C -0.993 175.788 176.870 -0.148 0.000 1.058 166 L CA -0.549 54.286 54.840 -0.008 0.000 0.809 166 L CB 0.701 42.710 42.059 -0.084 0.000 1.179 166 L HN 0.452 nan 8.230 nan 0.000 0.429 167 Y N 1.870 122.067 120.300 -0.171 0.000 2.576 167 Y HA 0.508 5.058 4.550 -0.000 0.000 0.346 167 Y C -0.322 175.441 175.900 -0.229 0.000 1.018 167 Y CA -1.039 56.976 58.100 -0.141 0.000 1.050 167 Y CB 1.621 40.023 38.460 -0.097 0.000 1.280 167 Y HN 0.234 nan 8.280 nan 0.000 0.474 168 F N 2.906 122.908 119.950 0.086 0.000 2.397 168 F HA 0.666 5.193 4.527 -0.000 0.000 0.331 168 F C 0.223 175.961 175.800 -0.104 0.000 1.090 168 F CA -0.694 57.286 58.000 -0.034 0.000 1.065 168 F CB 1.109 40.087 39.000 -0.038 0.000 1.184 168 F HN 0.288 nan 8.300 nan 0.000 0.499 169 I N -0.229 120.279 120.570 -0.104 0.000 2.969 169 I HA 0.630 4.800 4.170 -0.000 0.000 0.307 169 I C -1.479 174.383 176.117 -0.425 0.000 1.149 169 I CA -1.076 60.078 61.300 -0.242 0.000 1.008 169 I CB 2.539 40.368 38.000 -0.285 0.000 1.232 169 I HN 0.522 nan 8.210 nan 0.000 0.435 170 K N 4.319 124.565 120.400 -0.257 0.000 2.764 170 K HA 0.532 4.852 4.320 -0.000 0.000 0.239 170 K C -2.811 173.739 176.600 -0.083 0.000 1.048 170 K CA -1.388 54.788 56.287 -0.185 0.000 1.057 170 K CB 1.590 34.036 32.500 -0.090 0.000 1.251 170 K HN 0.390 nan 8.250 nan 0.000 0.524 171 P HA -0.062 nan 4.420 nan 0.000 0.270 171 P C 0.717 178.027 177.300 0.018 0.000 1.227 171 P CA -0.482 62.625 63.100 0.013 0.000 0.788 171 P CB 0.582 32.316 31.700 0.057 0.000 0.926 172 L N 1.449 122.682 121.223 0.018 0.000 1.978 172 L HA -0.241 4.099 4.340 -0.000 0.000 0.218 172 L C 1.953 178.832 176.870 0.015 0.000 1.075 172 L CA 2.130 56.978 54.840 0.015 0.000 0.767 172 L CB -1.304 40.766 42.059 0.017 0.000 0.890 172 L HN 0.405 nan 8.230 nan 0.000 0.434 173 K N -0.098 120.308 120.400 0.010 0.000 2.486 173 K HA 0.179 4.499 4.320 -0.000 0.000 0.194 173 K C 0.740 177.356 176.600 0.027 0.000 1.033 173 K CA 0.560 56.853 56.287 0.010 0.000 1.004 173 K CB -0.531 31.962 32.500 -0.011 0.000 0.798 173 K HN 0.281 nan 8.250 nan 0.000 0.495 174 A N 3.147 125.996 122.820 0.048 0.000 2.491 174 A HA 0.032 4.352 4.320 -0.000 0.000 0.261 174 A C 0.904 178.531 177.584 0.070 0.000 1.101 174 A CA -0.293 51.800 52.037 0.092 0.000 0.772 174 A CB -0.120 18.979 19.000 0.165 0.000 1.043 174 A HN 0.417 nan 8.150 nan 0.000 0.501 175 N N 0.971 119.713 118.700 0.070 0.000 2.422 175 N HA 0.109 4.849 4.740 -0.000 0.000 0.181 175 N C 0.117 175.658 175.510 0.052 0.000 1.080 175 N CA 0.533 53.613 53.050 0.050 0.000 0.893 175 N CB 0.236 38.748 38.487 0.042 0.000 0.973 175 N HN 0.602 nan 8.380 nan 0.000 0.456 176 Q N 0.655 120.507 119.800 0.087 0.000 2.309 176 Q HA 0.195 4.535 4.340 -0.000 0.000 0.273 176 Q C -1.494 174.594 176.000 0.146 0.000 1.040 176 Q CA -0.735 55.120 55.803 0.086 0.000 0.834 176 Q CB 1.587 30.376 28.738 0.085 0.000 1.345 176 Q HN 0.400 nan 8.270 nan 0.000 0.414 177 Q N 2.245 122.084 119.800 0.066 0.000 2.421 177 Q HA 0.540 4.880 4.340 -0.000 0.000 0.255 177 Q C -0.794 175.341 176.000 0.226 0.000 1.013 177 Q CA -0.248 55.578 55.803 0.039 0.000 0.895 177 Q CB 0.528 29.214 28.738 -0.086 0.000 1.271 177 Q HN 0.502 nan 8.270 nan 0.000 0.460 178 F N -0.997 119.069 119.950 0.192 0.000 2.631 178 F HA 0.571 5.098 4.527 -0.000 0.000 0.308 178 F C -1.728 174.220 175.800 0.247 0.000 1.097 178 F CA -1.758 56.378 58.000 0.227 0.000 0.952 178 F CB 0.836 39.886 39.000 0.082 0.000 1.307 178 F HN 0.514 nan 8.300 nan 0.000 0.450 179 L N 3.538 124.950 121.223 0.314 0.000 2.371 179 L HA 0.773 5.113 4.340 -0.000 0.000 0.272 179 L C -0.432 176.461 176.870 0.039 0.000 1.124 179 L CA -0.266 54.515 54.840 -0.098 0.000 0.816 179 L CB 1.359 43.227 42.059 -0.318 0.000 1.129 179 L HN 0.832 nan 8.230 nan 0.000 0.448 180 V N 1.743 121.633 119.914 -0.039 0.000 3.178 180 V HA 0.442 4.562 4.120 -0.000 0.000 0.302 180 V C -1.431 174.685 176.094 0.037 0.000 1.262 180 V CA -1.056 61.256 62.300 0.020 0.000 1.030 180 V CB 1.298 33.185 31.823 0.106 0.000 1.074 180 V HN 0.679 nan 8.190 nan 0.000 0.438 181 Y N 1.688 121.959 120.300 -0.048 0.000 2.327 181 Y HA 0.715 5.265 4.550 -0.000 0.000 0.336 181 Y C -0.092 175.861 175.900 0.089 0.000 1.035 181 Y CA -0.285 57.837 58.100 0.036 0.000 1.165 181 Y CB 1.072 39.563 38.460 0.052 0.000 1.181 181 Y HN 0.969 nan 8.280 nan 0.000 0.494 182 c N 6.307 124.625 118.600 -0.470 0.000 2.329 182 c HA 0.327 4.897 4.570 -0.000 0.000 0.329 182 c C -0.248 173.561 174.090 -0.469 0.000 1.275 182 c CA -0.790 55.324 56.329 -0.358 0.000 1.726 182 c CB 0.415 42.626 42.510 -0.499 0.000 2.291 182 c HN 0.871 nan 8.230 nan 0.000 0.514 183 E N 3.535 123.695 120.200 -0.068 0.000 2.092 183 E HA 0.547 4.897 4.350 -0.000 0.000 0.271 183 E C -1.202 175.450 176.600 0.088 0.000 0.919 183 E CA -0.238 56.199 56.400 0.062 0.000 0.760 183 E CB 0.513 30.340 29.700 0.212 0.000 1.106 183 E HN 0.668 nan 8.360 nan 0.000 0.408 184 I N 5.261 125.831 120.570 -0.000 0.000 2.382 184 I HA 0.175 4.345 4.170 -0.000 0.000 0.285 184 I C -0.067 176.071 176.117 0.035 0.000 1.007 184 I CA -1.070 60.228 61.300 -0.003 0.000 1.142 184 I CB 1.052 38.993 38.000 -0.098 0.000 1.289 184 I HN 0.609 nan 8.210 nan 0.000 0.453 185 D N 4.682 125.128 120.400 0.077 0.000 2.414 185 D HA 0.101 4.741 4.640 -0.000 0.000 0.251 185 D C 1.356 177.673 176.300 0.029 0.000 1.252 185 D CA -0.532 53.507 54.000 0.065 0.000 0.999 185 D CB 0.761 41.621 40.800 0.101 0.000 1.093 185 D HN 0.527 nan 8.370 nan 0.000 0.515 186 G N -1.309 107.505 108.800 0.024 0.000 2.534 186 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 186 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 186 G C 1.013 175.916 174.900 0.005 0.000 1.128 186 G CA 0.276 45.383 45.100 0.012 0.000 0.784 186 G HN 0.427 nan 8.290 nan 0.000 0.542 187 S N 0.193 115.899 115.700 0.009 0.000 2.701 187 S HA 0.341 4.811 4.470 -0.000 0.000 0.220 187 S C 1.800 176.390 174.600 -0.018 0.000 0.954 187 S CA 0.569 58.768 58.200 -0.002 0.000 0.936 187 S CB -0.034 63.169 63.200 0.006 0.000 0.777 187 S HN 1.090 nan 8.310 nan 0.000 0.518 188 G N 2.125 110.912 108.800 -0.021 0.000 2.159 188 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.256 188 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.256 188 G C -0.241 174.620 174.900 -0.065 0.000 0.977 188 G CA -0.421 44.654 45.100 -0.042 0.000 0.652 188 G HN 0.489 nan 8.290 nan 0.000 0.531 189 N N 0.839 119.506 118.700 -0.054 0.000 2.455 189 N HA 0.523 5.263 4.740 -0.000 0.000 0.280 189 N C 0.325 175.781 175.510 -0.089 0.000 1.055 189 N CA 0.698 53.682 53.050 -0.110 0.000 0.961 189 N CB 1.568 39.990 38.487 -0.108 0.000 1.121 189 N HN 0.469 nan 8.380 nan 0.000 0.476 190 G N 1.688 110.388 108.800 -0.167 0.000 2.588 190 G HA2 0.399 4.359 3.960 -0.000 0.000 0.312 190 G HA3 0.399 4.359 3.960 -0.000 0.000 0.312 190 G C -1.041 173.810 174.900 -0.082 0.000 1.257 190 G CA -0.545 44.489 45.100 -0.109 0.000 0.994 190 G HN 0.438 nan 8.290 nan 0.000 0.498 191 W N 1.409 122.685 121.300 -0.041 0.000 2.376 191 W HA 0.490 5.150 4.660 -0.000 0.000 0.322 191 W C 0.372 176.907 176.519 0.026 0.000 1.160 191 W CA -0.344 57.008 57.345 0.012 0.000 1.218 191 W CB 1.825 31.296 29.460 0.019 0.000 1.205 191 W HN 0.275 nan 8.180 nan 0.000 0.559 192 T N 2.886 117.654 114.554 0.356 0.000 2.770 192 T HA 0.357 4.707 4.350 -0.000 0.000 0.297 192 T C -0.407 174.492 174.700 0.332 0.000 0.997 192 T CA -0.619 61.645 62.100 0.274 0.000 0.949 192 T CB 0.375 69.380 68.868 0.229 0.000 0.941 192 T HN 0.074 nan 8.240 nan 0.000 0.457 193 V N 5.465 125.584 119.914 0.341 0.000 2.461 193 V HA 0.303 4.423 4.120 -0.000 0.000 0.275 193 V C 0.521 176.858 176.094 0.406 0.000 1.047 193 V CA -0.389 62.084 62.300 0.288 0.000 0.955 193 V CB 0.192 32.219 31.823 0.340 0.000 0.988 193 V HN 0.966 nan 8.190 nan 0.000 0.471 194 F N 1.539 121.557 119.950 0.113 0.000 2.706 194 F HA 0.532 5.059 4.527 -0.000 0.000 0.313 194 F C 0.250 175.919 175.800 -0.219 0.000 1.096 194 F CA -0.199 57.822 58.000 0.035 0.000 1.219 194 F CB 0.348 39.262 39.000 -0.143 0.000 1.051 194 F HN 0.453 nan 8.300 nan 0.000 0.568 195 Q N 1.934 121.415 119.800 -0.531 0.000 2.386 195 Q HA 0.457 4.797 4.340 -0.000 0.000 0.274 195 Q C -2.075 173.537 176.000 -0.647 0.000 1.011 195 Q CA -0.443 55.080 55.803 -0.466 0.000 0.867 195 Q CB 2.785 31.511 28.738 -0.019 0.000 1.409 195 Q HN 0.308 nan 8.270 nan 0.000 0.395 196 K N 2.020 122.047 120.400 -0.622 0.000 2.543 196 K HA 0.582 4.902 4.320 -0.000 0.000 0.255 196 K C -1.739 174.685 176.600 -0.293 0.000 0.934 196 K CA -0.420 55.572 56.287 -0.491 0.000 0.810 196 K CB 1.267 33.388 32.500 -0.632 0.000 1.315 196 K HN 0.478 nan 8.250 nan 0.000 0.433 197 R N 4.134 124.481 120.500 -0.254 0.000 2.564 197 R HA 0.471 4.811 4.340 -0.000 0.000 0.284 197 R C -0.430 175.759 176.300 -0.185 0.000 1.031 197 R CA -0.676 55.287 56.100 -0.228 0.000 0.904 197 R CB 1.089 31.266 30.300 -0.205 0.000 1.199 197 R HN 0.652 nan 8.270 nan 0.000 0.443 198 L N -1.807 119.275 121.223 -0.236 0.000 3.337 198 L HA 0.399 4.739 4.340 -0.000 0.000 0.313 198 L C -0.205 176.489 176.870 -0.292 0.000 1.071 198 L CA -0.064 54.651 54.840 -0.207 0.000 1.192 198 L CB 0.069 42.022 42.059 -0.176 0.000 1.895 198 L HN 0.520 nan 8.230 nan 0.000 0.596 199 D N -0.749 119.316 120.400 -0.559 0.000 2.626 199 D HA 0.532 5.172 4.640 -0.000 0.000 0.278 199 D C 0.636 176.249 176.300 -1.146 0.000 1.211 199 D CA -0.052 53.542 54.000 -0.677 0.000 0.903 199 D CB 0.703 41.349 40.800 -0.256 0.000 1.408 199 D HN -0.015 nan 8.370 nan 0.000 0.454 200 G N -0.932 107.369 108.800 -0.832 0.000 3.262 200 G HA2 0.092 4.052 3.960 -0.000 0.000 0.228 200 G HA3 0.092 4.052 3.960 -0.000 0.000 0.228 200 G C 1.084 175.874 174.900 -0.184 0.000 1.197 200 G CA 0.436 45.233 45.100 -0.505 0.000 0.819 200 G HN 0.525 nan 8.290 nan 0.000 0.531 201 S N -0.441 115.160 115.700 -0.164 0.000 2.380 201 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 201 S C 0.939 175.568 174.600 0.049 0.000 1.043 201 S CA 0.897 59.071 58.200 -0.043 0.000 1.038 201 S CB -0.251 62.923 63.200 -0.043 0.000 0.872 201 S HN 0.042 nan 8.310 nan 0.000 0.456 202 V N 2.582 122.572 119.914 0.127 0.000 2.483 202 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 202 V C -0.330 175.973 176.094 0.348 0.000 1.035 202 V CA -0.905 61.552 62.300 0.261 0.000 0.896 202 V CB 1.558 33.616 31.823 0.392 0.000 0.986 202 V HN 0.329 nan 8.190 nan 0.000 0.447 203 D N 2.558 123.096 120.400 0.230 0.000 2.317 203 D HA 0.202 4.842 4.640 -0.000 0.000 0.252 203 D C 0.055 176.474 176.300 0.198 0.000 1.174 203 D CA -0.018 54.092 54.000 0.184 0.000 0.866 203 D CB 0.931 41.758 40.800 0.045 0.000 1.127 203 D HN 0.358 nan 8.370 nan 0.000 0.467 204 F N 2.111 122.110 119.950 0.081 0.000 2.693 204 F HA 0.167 4.694 4.527 -0.000 0.000 0.303 204 F C 1.533 177.390 175.800 0.095 0.000 1.097 204 F CA -0.144 57.947 58.000 0.153 0.000 1.330 204 F CB 0.126 39.271 39.000 0.241 0.000 1.067 204 F HN 0.237 nan 8.300 nan 0.000 0.565 205 K N 2.082 122.558 120.400 0.127 0.000 2.187 205 K HA 0.101 4.421 4.320 -0.000 0.000 0.242 205 K C -0.126 176.497 176.600 0.038 0.000 1.179 205 K CA 0.001 56.363 56.287 0.125 0.000 1.097 205 K CB -0.162 32.379 32.500 0.069 0.000 1.634 205 K HN -0.134 nan 8.250 nan 0.000 0.335 206 K N 1.427 121.862 120.400 0.058 0.000 2.280 206 K HA 0.249 4.569 4.320 -0.000 0.000 0.234 206 K C -0.016 176.762 176.600 0.297 0.000 1.028 206 K CA -0.872 55.356 56.287 -0.098 0.000 0.882 206 K CB 1.029 32.982 32.500 -0.912 0.000 1.194 206 K HN 0.570 nan 8.250 nan 0.000 0.458 207 N N -1.450 117.380 118.700 0.217 0.000 2.491 207 N HA 0.090 4.830 4.740 -0.000 0.000 0.279 207 N C 0.944 176.597 175.510 0.240 0.000 1.236 207 N CA -0.724 52.459 53.050 0.220 0.000 0.982 207 N CB 0.314 38.911 38.487 0.183 0.000 1.194 207 N HN 0.663 nan 8.380 nan 0.000 0.582 208 W N 0.494 121.790 121.300 -0.006 0.000 2.317 208 W HA -0.177 4.483 4.660 -0.000 0.000 0.318 208 W C 1.271 177.861 176.519 0.119 0.000 1.227 208 W CA 1.325 58.720 57.345 0.082 0.000 1.269 208 W CB -0.240 29.216 29.460 -0.007 0.000 1.155 208 W HN 0.503 nan 8.180 nan 0.000 0.484 209 I N 0.746 121.423 120.570 0.178 0.000 2.264 209 I HA -0.378 3.792 4.170 -0.000 0.000 0.248 209 I C 2.556 178.671 176.117 -0.003 0.000 1.111 209 I CA 1.614 62.959 61.300 0.074 0.000 1.382 209 I CB -0.542 37.522 38.000 0.106 0.000 1.060 209 I HN 0.127 nan 8.210 nan 0.000 0.418 210 Q N -0.633 119.167 119.800 -0.001 0.000 2.123 210 Q HA -0.175 4.165 4.340 -0.000 0.000 0.199 210 Q C 1.982 177.999 176.000 0.028 0.000 0.966 210 Q CA 1.378 57.156 55.803 -0.042 0.000 0.845 210 Q CB -0.094 28.510 28.738 -0.224 0.000 0.907 210 Q HN 0.527 nan 8.270 nan 0.000 0.439 211 Y N 0.922 121.212 120.300 -0.016 0.000 2.457 211 Y HA -0.106 4.444 4.550 -0.000 0.000 0.292 211 Y C 2.352 178.151 175.900 -0.168 0.000 1.125 211 Y CA 0.937 59.016 58.100 -0.036 0.000 1.254 211 Y CB 0.280 38.625 38.460 -0.190 0.000 1.012 211 Y HN -0.008 nan 8.280 nan 0.000 0.555 212 K N 0.166 120.423 120.400 -0.238 0.000 2.044 212 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 212 K C 1.596 178.070 176.600 -0.210 0.000 1.049 212 K CA 1.378 57.432 56.287 -0.387 0.000 0.945 212 K CB 0.128 32.425 32.500 -0.337 0.000 0.724 212 K HN 0.109 nan 8.250 nan 0.000 0.440 213 E N 0.109 120.250 120.200 -0.098 0.000 2.122 213 E HA 0.084 4.434 4.350 -0.000 0.000 0.190 213 E C 0.673 177.228 176.600 -0.074 0.000 0.977 213 E CA 0.945 57.297 56.400 -0.081 0.000 0.820 213 E CB 0.385 30.064 29.700 -0.034 0.000 0.770 213 E HN 0.510 nan 8.360 nan 0.000 0.462 214 G N 0.912 109.732 108.800 0.033 0.000 2.525 214 G HA2 0.139 4.099 3.960 -0.000 0.000 0.685 214 G HA3 0.139 4.099 3.960 -0.000 0.000 0.685 214 G C -0.842 174.129 174.900 0.119 0.000 1.285 214 G CA -0.512 44.612 45.100 0.039 0.000 0.849 214 G HN 0.150 nan 8.290 nan 0.000 0.653 215 F N -0.734 119.184 119.950 -0.053 0.000 2.741 215 F HA 0.927 5.454 4.527 -0.000 0.000 0.313 215 F C 0.673 176.421 175.800 -0.086 0.000 1.153 215 F CA -0.114 57.798 58.000 -0.146 0.000 0.931 215 F CB 1.206 40.051 39.000 -0.259 0.000 1.335 215 F HN 2.515 nan 8.300 nan 0.000 0.460 216 G N 0.945 109.772 108.800 0.046 0.000 2.627 216 G HA2 0.221 4.181 3.960 -0.000 0.000 0.214 216 G HA3 0.221 4.181 3.960 -0.000 0.000 0.214 216 G C -1.972 172.850 174.900 -0.129 0.000 1.331 216 G CA -0.446 44.706 45.100 0.086 0.000 0.891 216 G HN 1.302 nan 8.290 nan 0.000 0.539 217 H N -1.432 117.704 119.070 0.111 0.000 2.797 217 H HA 0.758 5.314 4.556 -0.000 0.000 0.372 217 H C -0.007 175.302 175.328 -0.031 0.000 1.168 217 H CA -0.697 55.367 56.048 0.026 0.000 1.163 217 H CB 1.571 31.352 29.762 0.030 0.000 1.778 217 H HN 0.532 nan 8.280 nan 0.000 0.551 218 L N 1.898 123.111 121.223 -0.017 0.000 2.296 218 L HA 0.515 4.855 4.340 -0.000 0.000 0.286 218 L C -0.306 176.572 176.870 0.014 0.000 1.023 218 L CA -0.591 54.168 54.840 -0.135 0.000 0.812 218 L CB 1.192 43.102 42.059 -0.249 0.000 1.223 218 L HN 0.693 nan 8.230 nan 0.000 0.421 219 S N 1.571 117.307 115.700 0.060 0.000 2.566 219 S HA 0.587 5.057 4.470 -0.000 0.000 0.298 219 S C -2.387 172.340 174.600 0.211 0.000 1.083 219 S CA -1.477 56.777 58.200 0.089 0.000 0.978 219 S CB 2.222 65.453 63.200 0.051 0.000 1.073 219 S HN 0.274 nan 8.310 nan 0.000 0.491 220 P HA -0.006 nan 4.420 nan 0.000 0.217 220 P C 1.420 178.913 177.300 0.321 0.000 1.151 220 P CA 1.202 64.447 63.100 0.241 0.000 0.828 220 P CB -0.275 31.491 31.700 0.111 0.000 0.788 221 T N -4.599 110.069 114.554 0.190 0.000 3.160 221 T HA 0.195 4.545 4.350 -0.000 0.000 0.257 221 T C 1.528 176.289 174.700 0.102 0.000 1.147 221 T CA 0.420 62.604 62.100 0.141 0.000 1.064 221 T CB -1.409 67.497 68.868 0.064 0.000 0.949 221 T HN 0.232 nan 8.240 nan 0.000 0.526 222 G N 2.177 111.003 108.800 0.044 0.000 2.321 222 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.287 222 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.287 222 G C 0.521 175.299 174.900 -0.203 0.000 1.018 222 G CA 0.681 45.550 45.100 -0.386 0.000 0.855 222 G HN 1.097 nan 8.290 nan 0.000 0.507 223 T N -3.091 111.408 114.554 -0.092 0.000 3.275 223 T HA 0.582 4.932 4.350 -0.000 0.000 0.265 223 T C 0.232 174.902 174.700 -0.050 0.000 0.978 223 T CA 0.482 62.540 62.100 -0.070 0.000 0.923 223 T CB 1.259 70.104 68.868 -0.040 0.000 1.126 223 T HN 0.527 nan 8.240 nan 0.000 0.538 224 T N 0.978 115.514 114.554 -0.031 0.000 2.900 224 T HA 0.391 4.741 4.350 -0.000 0.000 0.303 224 T C -1.309 173.450 174.700 0.098 0.000 1.142 224 T CA -0.622 61.502 62.100 0.040 0.000 1.007 224 T CB 1.931 70.849 68.868 0.083 0.000 1.156 224 T HN 0.368 nan 8.240 nan 0.000 0.490 225 E N 2.240 122.508 120.200 0.113 0.000 2.313 225 E HA 0.629 4.979 4.350 -0.000 0.000 0.272 225 E C -0.800 175.992 176.600 0.320 0.000 1.038 225 E CA -0.428 56.051 56.400 0.132 0.000 0.863 225 E CB 1.134 30.920 29.700 0.144 0.000 1.060 225 E HN 0.511 nan 8.360 nan 0.000 0.402 226 F N -0.749 119.299 119.950 0.164 0.000 2.900 226 F HA 0.458 4.985 4.527 -0.000 0.000 0.321 226 F C -2.267 173.542 175.800 0.014 0.000 1.160 226 F CA -1.275 56.725 58.000 -0.001 0.000 0.890 226 F CB 1.163 40.134 39.000 -0.048 0.000 1.334 226 F HN 0.547 nan 8.300 nan 0.000 0.459 227 W N 4.789 125.952 121.300 -0.230 0.000 2.664 227 W HA 0.559 5.219 4.660 -0.000 0.000 0.314 227 W C -1.873 174.603 176.519 -0.070 0.000 1.010 227 W CA -1.038 56.127 57.345 -0.301 0.000 1.306 227 W CB 1.623 30.451 29.460 -1.053 0.000 1.254 227 W HN 0.889 nan 8.180 nan 0.000 0.404 228 L N 5.345 126.514 121.223 -0.089 0.000 2.514 228 L HA 0.393 4.733 4.340 -0.000 0.000 0.280 228 L C 1.145 177.672 176.870 -0.572 0.000 1.223 228 L CA 1.171 55.879 54.840 -0.222 0.000 0.864 228 L CB 0.494 42.516 42.059 -0.061 0.000 1.118 228 L HN 0.519 nan 8.230 nan 0.000 0.494 229 G N 3.478 112.059 108.800 -0.366 0.000 2.562 229 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.233 229 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.233 229 G C 0.665 175.283 174.900 -0.471 0.000 1.266 229 G CA 0.327 45.235 45.100 -0.320 0.000 0.852 229 G HN 0.980 nan 8.290 nan 0.000 0.581 230 N N -0.253 118.176 118.700 -0.451 0.000 2.120 230 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 230 N C 2.045 177.138 175.510 -0.696 0.000 1.024 230 N CA 1.175 53.762 53.050 -0.772 0.000 0.852 230 N CB 0.026 37.617 38.487 -1.493 0.000 1.003 230 N HN 0.650 nan 8.380 nan 0.000 0.424 231 E N 1.604 121.493 120.200 -0.518 0.000 2.118 231 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 231 E C 1.441 177.939 176.600 -0.169 0.000 0.992 231 E CA 1.500 57.825 56.400 -0.125 0.000 0.804 231 E CB 0.119 29.793 29.700 -0.044 0.000 0.741 231 E HN 0.244 nan 8.360 nan 0.000 0.458 232 K N -0.270 119.907 120.400 -0.370 0.000 2.097 232 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 232 K C 2.202 178.664 176.600 -0.231 0.000 1.050 232 K CA 1.401 57.410 56.287 -0.463 0.000 0.938 232 K CB -0.153 31.842 32.500 -0.842 0.000 0.718 232 K HN 0.203 nan 8.250 nan 0.000 0.442 233 I N 0.521 120.905 120.570 -0.310 0.000 2.394 233 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 233 I C 2.556 178.575 176.117 -0.164 0.000 1.136 233 I CA 1.156 62.264 61.300 -0.320 0.000 1.425 233 I CB -0.343 37.297 38.000 -0.600 0.000 1.079 233 I HN 0.241 nan 8.210 nan 0.000 0.425 234 H N 1.651 120.615 119.070 -0.177 0.000 2.326 234 H HA -0.087 4.469 4.556 -0.000 0.000 0.301 234 H C 2.072 177.369 175.328 -0.052 0.000 1.081 234 H CA 1.689 57.698 56.048 -0.064 0.000 1.334 234 H CB -0.391 29.430 29.762 0.097 0.000 1.385 234 H HN 0.177 nan 8.280 nan 0.000 0.504 235 L N -0.243 120.797 121.223 -0.304 0.000 2.083 235 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 235 L C 2.476 179.253 176.870 -0.155 0.000 1.083 235 L CA 1.345 56.008 54.840 -0.295 0.000 0.752 235 L CB -0.341 41.665 42.059 -0.089 0.000 0.899 235 L HN 0.336 nan 8.230 nan 0.000 0.433 236 I N -0.701 119.800 120.570 -0.115 0.000 2.206 236 I HA -0.225 3.945 4.170 -0.000 0.000 0.239 236 I C 2.762 178.640 176.117 -0.399 0.000 1.078 236 I CA 1.348 62.550 61.300 -0.163 0.000 1.367 236 I CB -0.529 37.387 38.000 -0.139 0.000 1.078 236 I HN 0.261 nan 8.210 nan 0.000 0.413 237 S N 0.017 115.453 115.700 -0.440 0.000 2.440 237 S HA -0.183 4.287 4.470 -0.000 0.000 0.238 237 S C 1.741 176.282 174.600 -0.099 0.000 1.010 237 S CA 1.672 59.601 58.200 -0.452 0.000 0.972 237 S CB -0.942 62.120 63.200 -0.230 0.000 0.774 237 S HN 0.637 nan 8.310 nan 0.000 0.501 238 T N -1.201 113.311 114.554 -0.071 0.000 3.040 238 T HA 0.225 4.575 4.350 -0.000 0.000 0.266 238 T C 1.637 176.345 174.700 0.014 0.000 1.005 238 T CA 0.191 62.300 62.100 0.015 0.000 0.906 238 T CB -0.102 68.785 68.868 0.032 0.000 1.082 238 T HN 0.621 nan 8.240 nan 0.000 0.531 239 Q N 2.287 122.091 119.800 0.006 0.000 2.217 239 Q HA -0.110 4.230 4.340 -0.000 0.000 0.209 239 Q C 1.035 177.069 176.000 0.057 0.000 0.988 239 Q CA 1.692 57.509 55.803 0.022 0.000 0.878 239 Q CB -0.432 28.336 28.738 0.051 0.000 0.909 239 Q HN 0.676 nan 8.270 nan 0.000 0.424 240 S N -2.196 113.566 115.700 0.103 0.000 2.819 240 S HA 0.730 5.200 4.470 -0.000 0.000 0.299 240 S C 0.647 175.297 174.600 0.084 0.000 1.192 240 S CA -0.575 57.673 58.200 0.080 0.000 0.847 240 S CB 0.726 63.968 63.200 0.070 0.000 1.224 240 S HN 0.176 nan 8.310 nan 0.000 0.537 241 A N 1.060 123.914 122.820 0.057 0.000 1.858 241 A HA 0.173 4.493 4.320 -0.000 0.000 0.216 241 A C 1.348 178.966 177.584 0.056 0.000 1.190 241 A CA 1.221 53.290 52.037 0.052 0.000 0.617 241 A CB -1.693 17.328 19.000 0.034 0.000 0.827 241 A HN 1.221 nan 8.150 nan 0.000 0.443 242 I N 0.029 120.616 120.570 0.028 0.000 3.015 242 I HA 0.087 4.257 4.170 -0.000 0.000 0.309 242 I C -2.330 173.788 176.117 0.001 0.000 1.229 242 I CA -1.185 60.105 61.300 -0.017 0.000 1.430 242 I CB -0.172 37.770 38.000 -0.098 0.000 1.347 242 I HN 0.126 nan 8.210 nan 0.000 0.544 243 P HA 0.264 nan 4.420 nan 0.000 0.281 243 P C -1.354 175.968 177.300 0.037 0.000 1.249 243 P CA 0.041 63.209 63.100 0.114 0.000 0.810 243 P CB 0.820 32.616 31.700 0.161 0.000 1.008 244 Y N 0.302 120.665 120.300 0.105 0.000 2.519 244 Y HA 0.589 5.139 4.550 -0.000 0.000 0.324 244 Y C 0.709 176.638 175.900 0.048 0.000 1.214 244 Y CA -0.420 57.753 58.100 0.122 0.000 1.260 244 Y CB 1.518 40.102 38.460 0.207 0.000 1.311 244 Y HN 0.448 nan 8.280 nan 0.000 0.505 245 A N 1.670 124.613 122.820 0.205 0.000 2.386 245 A HA 0.699 5.019 4.320 -0.000 0.000 0.311 245 A C -1.979 175.700 177.584 0.159 0.000 1.068 245 A CA -0.663 51.395 52.037 0.036 0.000 0.743 245 A CB 1.180 20.183 19.000 0.006 0.000 1.258 245 A HN 0.669 nan 8.150 nan 0.000 0.429 246 L N 1.545 122.812 121.223 0.074 0.000 2.307 246 L HA 0.809 5.148 4.340 -0.000 0.000 0.284 246 L C -0.051 176.860 176.870 0.069 0.000 1.023 246 L CA -0.344 54.456 54.840 -0.066 0.000 0.810 246 L CB 1.402 43.189 42.059 -0.452 0.000 1.231 246 L HN 0.757 nan 8.230 nan 0.000 0.423 247 R N 4.143 124.659 120.500 0.028 0.000 2.439 247 R HA 0.696 5.035 4.340 -0.000 0.000 0.310 247 R C -1.905 174.232 176.300 -0.271 0.000 0.955 247 R CA -0.641 55.391 56.100 -0.113 0.000 0.853 247 R CB 1.665 31.804 30.300 -0.269 0.000 1.171 247 R HN 0.581 nan 8.270 nan 0.000 0.449 248 V N 4.239 123.984 119.914 -0.282 0.000 2.350 248 V HA 0.293 4.413 4.120 -0.000 0.000 0.276 248 V C -0.186 175.610 176.094 -0.496 0.000 1.028 248 V CA -0.453 61.596 62.300 -0.418 0.000 0.860 248 V CB 1.301 32.771 31.823 -0.588 0.000 0.990 248 V HN 0.796 nan 8.190 nan 0.000 0.453 249 E N 4.835 124.755 120.200 -0.466 0.000 2.171 249 E HA 0.690 5.040 4.350 -0.000 0.000 0.271 249 E C -1.452 174.894 176.600 -0.424 0.000 0.916 249 E CA -0.565 55.565 56.400 -0.450 0.000 0.774 249 E CB 1.476 30.934 29.700 -0.402 0.000 1.128 249 E HN 0.595 nan 8.360 nan 0.000 0.403 250 L N 2.865 123.804 121.223 -0.473 0.000 2.341 250 L HA 0.615 4.955 4.340 -0.000 0.000 0.267 250 L C -0.447 176.280 176.870 -0.238 0.000 1.009 250 L CA -0.852 53.775 54.840 -0.355 0.000 0.819 250 L CB 2.066 43.864 42.059 -0.436 0.000 1.323 250 L HN 0.554 nan 8.230 nan 0.000 0.425 251 E N 0.953 121.140 120.200 -0.022 0.000 2.278 251 E HA 0.262 4.612 4.350 -0.000 0.000 0.272 251 E C -1.700 174.993 176.600 0.155 0.000 0.890 251 E CA -0.641 55.796 56.400 0.063 0.000 0.770 251 E CB 1.928 31.581 29.700 -0.079 0.000 1.212 251 E HN 0.701 nan 8.360 nan 0.000 0.415 252 D N 1.773 122.365 120.400 0.319 0.000 2.478 252 D HA 0.122 4.762 4.640 -0.000 0.000 0.274 252 D C 0.080 176.420 176.300 0.067 0.000 1.234 252 D CA -0.385 53.797 54.000 0.304 0.000 1.069 252 D CB 0.287 41.268 40.800 0.302 0.000 1.113 252 D HN 0.474 nan 8.370 nan 0.000 0.571 253 W N -1.281 120.155 121.300 0.226 0.000 3.447 253 W HA 0.300 4.960 4.660 -0.000 0.000 0.348 253 W C 0.168 176.755 176.519 0.113 0.000 1.220 253 W CA -0.291 57.131 57.345 0.127 0.000 1.809 253 W CB -0.634 28.870 29.460 0.073 0.000 1.040 253 W HN 0.311 nan 8.180 nan 0.000 0.735 254 N N -0.713 118.129 118.700 0.237 0.000 2.160 254 N HA 0.215 4.955 4.740 -0.000 0.000 0.226 254 N C 1.293 176.866 175.510 0.105 0.000 1.256 254 N CA 0.542 53.687 53.050 0.159 0.000 0.890 254 N CB 1.197 39.759 38.487 0.126 0.000 1.116 254 N HN 0.002 nan 8.380 nan 0.000 0.517 255 G N 0.925 109.777 108.800 0.086 0.000 2.143 255 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.249 255 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.249 255 G C -0.043 174.900 174.900 0.072 0.000 0.981 255 G CA -0.173 44.959 45.100 0.054 0.000 0.665 255 G HN 0.245 nan 8.290 nan 0.000 0.528 256 R N 0.642 121.219 120.500 0.128 0.000 2.428 256 R HA 0.621 4.961 4.340 -0.000 0.000 0.294 256 R C 0.461 176.898 176.300 0.229 0.000 1.000 256 R CA 0.315 56.522 56.100 0.178 0.000 0.960 256 R CB 1.272 31.710 30.300 0.231 0.000 1.076 256 R HN 0.392 nan 8.270 nan 0.000 0.475 257 T N -1.512 113.105 114.554 0.105 0.000 2.924 257 T HA 0.671 5.021 4.350 -0.000 0.000 0.291 257 T C -0.363 174.183 174.700 -0.257 0.000 1.045 257 T CA -0.777 61.279 62.100 -0.072 0.000 1.015 257 T CB 1.879 70.673 68.868 -0.124 0.000 1.103 257 T HN 0.611 nan 8.240 nan 0.000 0.496 258 S N 0.262 115.598 115.700 -0.605 0.000 2.570 258 S HA 0.838 5.308 4.470 -0.000 0.000 0.270 258 S C -0.520 173.701 174.600 -0.633 0.000 1.149 258 S CA -0.648 57.123 58.200 -0.715 0.000 0.837 258 S CB 1.465 63.837 63.200 -1.381 0.000 1.124 258 S HN 1.444 nan 8.310 nan 0.000 0.465 259 T N -2.085 112.191 114.554 -0.463 0.000 2.916 259 T HA 0.893 5.243 4.350 -0.000 0.000 0.292 259 T C -0.701 173.819 174.700 -0.299 0.000 1.064 259 T CA -0.741 61.123 62.100 -0.394 0.000 1.011 259 T CB 1.587 70.284 68.868 -0.286 0.000 1.152 259 T HN 1.891 nan 8.240 nan 0.000 0.510 260 A N 1.824 124.480 122.820 -0.273 0.000 2.530 260 A HA 0.602 4.922 4.320 -0.000 0.000 0.279 260 A C -1.111 176.359 177.584 -0.189 0.000 1.109 260 A CA -0.824 51.161 52.037 -0.088 0.000 0.763 260 A CB 0.757 19.786 19.000 0.048 0.000 1.257 260 A HN 0.801 nan 8.150 nan 0.000 0.424 261 D N 1.068 121.247 120.400 -0.369 0.000 2.193 261 D HA 0.550 5.190 4.640 -0.000 0.000 0.249 261 D C -1.135 174.756 176.300 -0.680 0.000 1.034 261 D CA 0.643 54.436 54.000 -0.346 0.000 0.902 261 D CB 1.312 41.981 40.800 -0.217 0.000 1.182 261 D HN 0.458 nan 8.370 nan 0.000 0.436 262 Y N -0.139 120.090 120.300 -0.119 0.000 2.421 262 Y HA 0.480 5.030 4.550 -0.000 0.000 0.339 262 Y C 0.183 175.927 175.900 -0.259 0.000 0.996 262 Y CA -1.043 56.960 58.100 -0.160 0.000 1.046 262 Y CB 1.874 40.212 38.460 -0.203 0.000 1.226 262 Y HN 0.379 nan 8.280 nan 0.000 0.445 263 A N 2.660 125.241 122.820 -0.398 0.000 2.295 263 A HA 0.696 5.016 4.320 -0.000 0.000 0.318 263 A C 0.189 177.516 177.584 -0.427 0.000 1.134 263 A CA -0.617 50.893 52.037 -0.878 0.000 0.827 263 A CB 0.488 18.597 19.000 -1.486 0.000 1.136 263 A HN 0.941 nan 8.150 nan 0.000 0.493 264 M N 0.056 119.430 119.600 -0.376 0.000 2.620 264 M HA -0.156 4.324 4.480 -0.000 0.000 0.208 264 M C -0.387 175.970 176.300 0.095 0.000 0.468 264 M CA 0.218 55.486 55.300 -0.053 0.000 0.603 264 M CB -2.075 30.516 32.600 -0.015 0.000 2.246 264 M HN 0.731 nan 8.290 nan 0.000 0.753 265 F N 1.550 121.516 119.950 0.026 0.000 2.529 265 F HA 0.493 5.020 4.527 -0.000 0.000 0.365 265 F C 0.540 176.390 175.800 0.083 0.000 1.102 265 F CA 0.675 58.733 58.000 0.096 0.000 1.271 265 F CB 0.401 39.476 39.000 0.125 0.000 1.120 265 F HN 0.181 nan 8.300 nan 0.000 0.579 266 K N 3.887 123.764 120.400 -0.872 0.000 2.587 266 K HA 0.557 4.877 4.320 -0.000 0.000 0.276 266 K C -1.899 174.281 176.600 -0.701 0.000 0.956 266 K CA -0.960 54.956 56.287 -0.618 0.000 0.857 266 K CB 2.467 34.843 32.500 -0.207 0.000 1.431 266 K HN 0.364 nan 8.250 nan 0.000 0.420 267 V N 1.446 121.130 119.914 -0.383 0.000 2.540 267 V HA 0.492 4.612 4.120 -0.000 0.000 0.302 267 V C 0.463 176.559 176.094 0.003 0.000 1.035 267 V CA -0.684 61.516 62.300 -0.167 0.000 0.873 267 V CB 1.753 33.542 31.823 -0.056 0.000 0.992 267 V HN 0.930 nan 8.190 nan 0.000 0.428 268 G N 5.125 113.904 108.800 -0.036 0.000 2.667 268 G HA2 0.453 4.413 3.960 -0.000 0.000 0.250 268 G HA3 0.453 4.413 3.960 -0.000 0.000 0.250 268 G C -2.684 171.908 174.900 -0.514 0.000 1.212 268 G CA -0.914 44.087 45.100 -0.164 0.000 0.874 268 G HN 0.545 nan 8.290 nan 0.000 0.561 269 P HA 0.124 nan 4.420 nan 0.000 0.272 269 P C 0.599 177.481 177.300 -0.698 0.000 1.240 269 P CA -0.339 62.281 63.100 -0.801 0.000 0.791 269 P CB 0.880 32.383 31.700 -0.327 0.000 0.978 270 E N 1.226 120.972 120.200 -0.757 0.000 2.265 270 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 270 E C 1.616 178.002 176.600 -0.357 0.000 0.996 270 E CA 1.087 56.942 56.400 -0.908 0.000 0.832 270 E CB -0.507 28.934 29.700 -0.431 0.000 0.756 270 E HN 0.431 nan 8.360 nan 0.000 0.491 271 A N 0.869 123.544 122.820 -0.241 0.000 2.024 271 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 271 A C 1.570 179.080 177.584 -0.123 0.000 1.164 271 A CA 1.673 53.628 52.037 -0.136 0.000 0.643 271 A CB -0.127 18.816 19.000 -0.095 0.000 0.806 271 A HN 0.313 nan 8.150 nan 0.000 0.451 272 D N -0.989 119.319 120.400 -0.154 0.000 2.772 272 D HA 0.200 4.840 4.640 -0.000 0.000 0.272 272 D C -0.174 176.105 176.300 -0.036 0.000 1.314 272 D CA -0.267 53.682 54.000 -0.085 0.000 0.835 272 D CB -0.232 40.523 40.800 -0.075 0.000 1.080 272 D HN -0.010 nan 8.370 nan 0.000 0.482 273 K N 0.655 121.034 120.400 -0.034 0.000 3.003 273 K HA -0.283 4.037 4.320 -0.000 0.000 0.257 273 K C -0.419 176.403 176.600 0.370 0.000 0.958 273 K CA 0.537 56.942 56.287 0.196 0.000 0.707 273 K CB -2.880 29.736 32.500 0.194 0.000 1.279 273 K HN 0.695 nan 8.250 nan 0.000 0.479 274 Y N -1.614 118.807 120.300 0.200 0.000 3.078 274 Y HA -0.333 4.217 4.550 -0.000 0.000 0.202 274 Y C 1.042 177.127 175.900 0.308 0.000 1.322 274 Y CA 0.706 58.891 58.100 0.141 0.000 1.118 274 Y CB -1.193 37.297 38.460 0.049 0.000 1.343 274 Y HN 0.308 nan 8.280 nan 0.000 0.499 275 R N 1.246 121.912 120.500 0.276 0.000 2.570 275 R HA 0.278 4.618 4.340 -0.000 0.000 0.277 275 R C -0.118 176.214 176.300 0.054 0.000 1.039 275 R CA -0.554 55.678 56.100 0.219 0.000 1.065 275 R CB 0.424 30.766 30.300 0.070 0.000 0.964 275 R HN 0.344 nan 8.270 nan 0.000 0.428 276 L N 4.382 125.496 121.223 -0.181 0.000 2.290 276 L HA 0.337 4.677 4.340 -0.000 0.000 0.284 276 L C -0.734 175.907 176.870 -0.381 0.000 1.078 276 L CA 0.472 54.934 54.840 -0.630 0.000 0.815 276 L CB 1.472 42.644 42.059 -1.479 0.000 1.162 276 L HN 0.834 nan 8.230 nan 0.000 0.435 277 T N 2.313 116.665 114.554 -0.337 0.000 2.952 277 T HA 0.706 5.056 4.350 -0.000 0.000 0.305 277 T C -1.013 173.635 174.700 -0.087 0.000 1.064 277 T CA -0.560 61.402 62.100 -0.230 0.000 1.008 277 T CB 1.272 70.032 68.868 -0.180 0.000 1.078 277 T HN 0.672 nan 8.240 nan 0.000 0.459 278 Y N 0.380 120.647 120.300 -0.056 0.000 2.552 278 Y HA 0.827 5.377 4.550 -0.000 0.000 0.337 278 Y C 0.712 176.649 175.900 0.063 0.000 1.094 278 Y CA -1.068 57.054 58.100 0.038 0.000 1.028 278 Y CB 0.920 39.495 38.460 0.191 0.000 1.321 278 Y HN 0.742 nan 8.280 nan 0.000 0.456 279 A N 2.280 125.188 122.820 0.148 0.000 1.841 279 A HA 0.217 4.537 4.320 -0.000 0.000 0.214 279 A C -0.125 177.667 177.584 0.345 0.000 1.195 279 A CA 2.178 54.309 52.037 0.157 0.000 0.611 279 A CB -0.707 18.393 19.000 0.167 0.000 0.835 279 A HN 1.111 nan 8.150 nan 0.000 0.443 280 Y N -5.354 115.212 120.300 0.443 0.000 2.638 280 Y HA 0.608 5.158 4.550 -0.000 0.000 0.335 280 Y C -0.815 175.405 175.900 0.534 0.000 1.155 280 Y CA -2.540 55.856 58.100 0.492 0.000 1.046 280 Y CB 0.255 38.886 38.460 0.285 0.000 1.303 280 Y HN 0.151 nan 8.280 nan 0.000 0.460 281 F N 2.734 122.980 119.950 0.493 0.000 2.506 281 F HA 0.590 5.117 4.527 -0.000 0.000 0.371 281 F C 0.605 176.492 175.800 0.145 0.000 1.078 281 F CA -0.506 57.550 58.000 0.093 0.000 1.195 281 F CB 1.224 40.307 39.000 0.138 0.000 1.099 281 F HN 0.782 nan 8.300 nan 0.000 0.548 282 A N 4.919 127.397 122.820 -0.570 0.000 2.415 282 A HA 0.580 4.900 4.320 -0.000 0.000 0.248 282 A C 0.959 178.152 177.584 -0.652 0.000 1.299 282 A CA 0.398 52.224 52.037 -0.351 0.000 0.899 282 A CB -1.318 17.604 19.000 -0.131 0.000 0.997 282 A HN 1.756 nan 8.150 nan 0.000 0.506 283 G N -2.184 105.700 108.800 -1.527 0.000 2.661 283 G HA2 0.526 4.486 3.960 -0.000 0.000 0.685 283 G HA3 0.526 4.486 3.960 -0.000 0.000 0.685 283 G C 0.253 174.794 174.900 -0.598 0.000 1.298 283 G CA -0.270 44.268 45.100 -0.938 0.000 0.855 283 G HN 2.422 nan 8.290 nan 0.000 0.560 284 G N -0.719 107.985 108.800 -0.161 0.000 2.435 284 G HA2 0.519 4.479 3.960 -0.000 0.000 0.603 284 G HA3 0.519 4.479 3.960 -0.000 0.000 0.603 284 G C 0.180 175.114 174.900 0.058 0.000 1.496 284 G CA 0.540 45.602 45.100 -0.063 0.000 0.896 284 G HN 1.994 nan 8.290 nan 0.000 0.657 285 D N -0.021 120.369 120.400 -0.017 0.000 2.390 285 D HA 0.161 4.801 4.640 -0.000 0.000 0.235 285 D C 1.740 178.029 176.300 -0.018 0.000 1.040 285 D CA 1.032 55.046 54.000 0.022 0.000 0.923 285 D CB 0.110 40.920 40.800 0.016 0.000 0.886 285 D HN 0.921 nan 8.370 nan 0.000 0.532 286 A N 0.103 122.862 122.820 -0.102 0.000 2.195 286 A HA 0.522 4.842 4.320 -0.000 0.000 0.210 286 A C 1.321 179.136 177.584 0.385 0.000 1.165 286 A CA 0.558 52.506 52.037 -0.148 0.000 0.806 286 A CB -0.316 18.389 19.000 -0.491 0.000 0.847 286 A HN 0.584 nan 8.150 nan 0.000 0.482 287 G N -0.408 108.605 108.800 0.355 0.000 2.758 287 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 287 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 287 G C -0.722 174.195 174.900 0.027 0.000 1.389 287 G CA -0.065 45.186 45.100 0.251 0.000 0.845 287 G HN 0.395 nan 8.290 nan 0.000 0.572 288 D N 0.851 120.890 120.400 -0.603 0.000 2.522 288 D HA 0.592 5.232 4.640 -0.000 0.000 0.218 288 D C 1.318 177.448 176.300 -0.284 0.000 1.149 288 D CA 0.642 54.154 54.000 -0.813 0.000 0.981 288 D CB 0.396 40.379 40.800 -1.361 0.000 1.041 288 D HN 0.901 nan 8.370 nan 0.000 0.518 289 A N 3.172 125.734 122.820 -0.429 0.000 2.067 289 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 289 A C 1.427 178.958 177.584 -0.088 0.000 1.156 289 A CA 0.384 52.058 52.037 -0.605 0.000 0.683 289 A CB -0.475 17.495 19.000 -1.716 0.000 0.808 289 A HN 0.487 nan 8.150 nan 0.000 0.455 290 F N 0.143 120.057 119.950 -0.059 0.000 2.771 290 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 290 F C 1.499 177.447 175.800 0.247 0.000 1.177 290 F CA 0.709 58.831 58.000 0.203 0.000 1.450 290 F CB -0.571 38.477 39.000 0.080 0.000 1.114 290 F HN 0.321 nan 8.300 nan 0.000 0.587 291 D N -0.587 120.000 120.400 0.311 0.000 2.349 291 D HA 0.292 4.932 4.640 -0.000 0.000 0.214 291 D C 0.947 177.312 176.300 0.107 0.000 1.063 291 D CA 0.901 55.023 54.000 0.203 0.000 0.847 291 D CB 0.261 41.137 40.800 0.127 0.000 0.933 291 D HN 0.233 nan 8.370 nan 0.000 0.513 292 G N -0.182 108.691 108.800 0.121 0.000 2.730 292 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 292 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 292 G C -0.929 173.983 174.900 0.020 0.000 1.343 292 G CA -0.472 44.674 45.100 0.076 0.000 0.826 292 G HN 0.195 nan 8.290 nan 0.000 0.582 293 F N 0.863 120.648 119.950 -0.275 0.000 2.540 293 F HA 0.593 5.120 4.527 -0.000 0.000 0.317 293 F C -0.127 175.266 175.800 -0.678 0.000 1.104 293 F CA -1.050 56.604 58.000 -0.576 0.000 0.913 293 F CB 2.193 40.645 39.000 -0.914 0.000 1.170 293 F HN 0.493 nan 8.300 nan 0.000 0.450 294 D N 5.435 125.225 120.400 -1.017 0.000 2.508 294 D HA 0.050 4.690 4.640 -0.000 0.000 0.224 294 D C 0.573 176.641 176.300 -0.386 0.000 1.171 294 D CA 0.191 53.850 54.000 -0.569 0.000 1.006 294 D CB -0.317 40.184 40.800 -0.499 0.000 1.073 294 D HN 0.474 nan 8.370 nan 0.000 0.513 295 F N 1.189 121.263 119.950 0.208 0.000 2.771 295 F HA 0.140 4.667 4.527 -0.000 0.000 0.299 295 F C 2.309 178.201 175.800 0.154 0.000 1.177 295 F CA 0.463 58.647 58.000 0.307 0.000 1.450 295 F CB 0.279 39.421 39.000 0.237 0.000 1.114 295 F HN 0.553 nan 8.300 nan 0.000 0.587 296 G N -0.422 108.502 108.800 0.207 0.000 2.659 296 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.212 296 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.212 296 G C 0.936 175.909 174.900 0.123 0.000 1.226 296 G CA 0.127 45.307 45.100 0.133 0.000 0.739 296 G HN 0.229 nan 8.290 nan 0.000 0.528 297 D N 1.393 121.885 120.400 0.154 0.000 2.323 297 D HA -0.132 4.508 4.640 -0.000 0.000 0.271 297 D C 0.751 177.113 176.300 0.104 0.000 1.395 297 D CA 1.764 55.837 54.000 0.121 0.000 1.158 297 D CB -0.387 40.490 40.800 0.130 0.000 1.976 297 D HN 0.501 nan 8.370 nan 0.000 0.644 298 D N 0.313 120.786 120.400 0.122 0.000 2.255 298 D HA 0.075 4.715 4.640 -0.000 0.000 0.249 298 D C -1.755 174.613 176.300 0.114 0.000 1.078 298 D CA -1.798 52.273 54.000 0.118 0.000 0.896 298 D CB 1.631 42.520 40.800 0.148 0.000 1.194 298 D HN -0.067 nan 8.370 nan 0.000 0.429 299 P HA -0.076 nan 4.420 nan 0.000 0.234 299 P C 0.660 177.998 177.300 0.063 0.000 1.167 299 P CA 0.545 63.677 63.100 0.054 0.000 0.763 299 P CB 0.093 31.808 31.700 0.026 0.000 0.835 300 S N -2.251 113.525 115.700 0.127 0.000 2.634 300 S HA 0.065 4.535 4.470 -0.000 0.000 0.221 300 S C 1.255 175.998 174.600 0.238 0.000 0.952 300 S CA -0.332 57.959 58.200 0.152 0.000 0.930 300 S CB -0.641 62.717 63.200 0.263 0.000 0.780 300 S HN -0.137 nan 8.310 nan 0.000 0.498 301 D N 3.061 123.587 120.400 0.210 0.000 2.156 301 D HA -0.163 4.477 4.640 -0.000 0.000 0.190 301 D C 1.738 178.154 176.300 0.194 0.000 0.998 301 D CA 1.522 55.669 54.000 0.246 0.000 0.842 301 D CB -0.313 40.618 40.800 0.219 0.000 0.974 301 D HN 0.487 nan 8.370 nan 0.000 0.447 302 K N -0.620 119.829 120.400 0.083 0.000 2.113 302 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 302 K C 2.138 178.764 176.600 0.045 0.000 1.047 302 K CA 0.930 57.230 56.287 0.021 0.000 0.928 302 K CB -0.368 32.107 32.500 -0.041 0.000 0.716 302 K HN 0.057 nan 8.250 nan 0.000 0.446 303 F N -0.030 119.833 119.950 -0.144 0.000 2.134 303 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 303 F C 1.081 176.689 175.800 -0.320 0.000 1.097 303 F CA 1.239 59.064 58.000 -0.292 0.000 1.264 303 F CB -0.087 38.618 39.000 -0.492 0.000 1.001 303 F HN -0.054 nan 8.300 nan 0.000 0.479 304 F N 0.218 120.095 119.950 -0.122 0.000 2.664 304 F HA 0.164 4.691 4.527 -0.000 0.000 0.301 304 F C 1.486 177.175 175.800 -0.184 0.000 1.126 304 F CA 0.676 58.533 58.000 -0.238 0.000 1.373 304 F CB -0.892 38.056 39.000 -0.086 0.000 1.042 304 F HN 0.067 nan 8.300 nan 0.000 0.535 305 T N -4.093 110.458 114.554 -0.004 0.000 3.332 305 T HA 0.215 4.565 4.350 -0.000 0.000 0.304 305 T C 0.360 174.990 174.700 -0.116 0.000 0.971 305 T CA -0.152 61.950 62.100 0.003 0.000 0.954 305 T CB -0.581 68.446 68.868 0.265 0.000 1.175 305 T HN 0.033 nan 8.240 nan 0.000 0.519 306 S N 0.294 115.876 115.700 -0.197 0.000 2.617 306 S HA 0.568 5.038 4.470 -0.000 0.000 0.283 306 S C 0.153 174.566 174.600 -0.312 0.000 1.189 306 S CA -0.523 57.610 58.200 -0.111 0.000 1.036 306 S CB 1.268 64.436 63.200 -0.053 0.000 1.014 306 S HN 0.389 nan 8.310 nan 0.000 0.522 307 H N -0.045 119.058 119.070 0.056 0.000 2.788 307 H HA 0.348 4.904 4.556 -0.000 0.000 0.262 307 H C 0.372 175.571 175.328 -0.215 0.000 0.968 307 H CA -0.082 55.907 56.048 -0.098 0.000 1.218 307 H CB -0.148 29.451 29.762 -0.272 0.000 1.443 307 H HN 0.611 nan 8.280 nan 0.000 0.478 308 N N 1.265 119.950 118.700 -0.025 0.000 2.294 308 N HA 0.011 4.751 4.740 -0.000 0.000 0.263 308 N C 1.149 176.534 175.510 -0.208 0.000 1.281 308 N CA 1.517 54.444 53.050 -0.205 0.000 0.846 308 N CB 0.208 38.409 38.487 -0.477 0.000 1.061 308 N HN 0.674 nan 8.380 nan 0.000 0.478 309 G N 2.446 111.112 108.800 -0.223 0.000 2.148 309 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 309 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 309 G C -0.018 174.845 174.900 -0.062 0.000 0.981 309 G CA 0.239 45.257 45.100 -0.137 0.000 0.670 309 G HN 0.525 nan 8.290 nan 0.000 0.528 310 M N 0.442 120.018 119.600 -0.041 0.000 2.367 310 M HA 0.388 4.868 4.480 -0.000 0.000 0.339 310 M C 0.765 177.206 176.300 0.235 0.000 1.177 310 M CA -0.375 54.972 55.300 0.079 0.000 1.068 310 M CB 1.151 33.822 32.600 0.118 0.000 1.602 310 M HN 0.287 nan 8.290 nan 0.000 0.457 311 Q N 0.720 120.662 119.800 0.238 0.000 2.306 311 Q HA 0.352 4.692 4.340 -0.000 0.000 0.241 311 Q C -0.834 175.410 176.000 0.407 0.000 0.948 311 Q CA -0.410 55.594 55.803 0.335 0.000 0.886 311 Q CB 1.138 29.999 28.738 0.205 0.000 1.227 311 Q HN 0.453 nan 8.270 nan 0.000 0.457 312 F N 0.868 121.003 119.950 0.307 0.000 2.506 312 F HA 0.101 4.628 4.527 -0.000 0.000 0.351 312 F C -0.147 175.789 175.800 0.227 0.000 1.136 312 F CA 0.587 58.601 58.000 0.023 0.000 1.298 312 F CB 0.805 39.743 39.000 -0.103 0.000 1.145 312 F HN 0.330 nan 8.300 nan 0.000 0.593 313 S N 1.587 117.058 115.700 -0.382 0.000 2.546 313 S HA 0.699 5.169 4.470 -0.000 0.000 0.274 313 S C -0.741 173.750 174.600 -0.183 0.000 1.121 313 S CA -0.747 57.409 58.200 -0.073 0.000 0.887 313 S CB 1.979 65.143 63.200 -0.061 0.000 1.094 313 S HN 0.787 nan 8.310 nan 0.000 0.474 314 T N -1.140 113.457 114.554 0.072 0.000 2.883 314 T HA 0.468 4.818 4.350 -0.000 0.000 0.296 314 T C 1.170 175.916 174.700 0.077 0.000 1.117 314 T CA -1.086 61.059 62.100 0.075 0.000 1.006 314 T CB 0.835 69.831 68.868 0.214 0.000 1.191 314 T HN 0.859 nan 8.240 nan 0.000 0.508 315 W N 2.232 123.581 121.300 0.080 0.000 2.290 315 W HA -0.218 4.442 4.660 -0.000 0.000 0.311 315 W C 0.405 176.958 176.519 0.056 0.000 1.238 315 W CA 2.212 59.595 57.345 0.063 0.000 1.255 315 W CB -1.057 28.440 29.460 0.063 0.000 1.145 315 W HN 0.769 nan 8.180 nan 0.000 0.506 316 D N -0.306 119.518 120.400 -0.960 0.000 2.328 316 D HA 0.025 4.665 4.640 -0.000 0.000 0.221 316 D C -0.435 175.581 176.300 -0.473 0.000 1.072 316 D CA -0.037 53.358 54.000 -1.008 0.000 0.850 316 D CB -1.010 38.761 40.800 -1.717 0.000 0.922 316 D HN 0.331 nan 8.370 nan 0.000 0.516 317 N N 0.354 118.882 118.700 -0.287 0.000 2.751 317 N HA 0.041 4.781 4.740 -0.000 0.000 0.238 317 N C -1.762 173.634 175.510 -0.189 0.000 1.351 317 N CA -0.412 52.439 53.050 -0.332 0.000 0.751 317 N CB 0.693 38.816 38.487 -0.607 0.000 1.342 317 N HN -0.161 nan 8.380 nan 0.000 0.540 318 D N 1.261 121.577 120.400 -0.141 0.000 2.343 318 D HA 0.186 4.826 4.640 -0.000 0.000 0.255 318 D C -0.405 175.854 176.300 -0.068 0.000 1.187 318 D CA 0.327 54.288 54.000 -0.066 0.000 0.875 318 D CB 0.618 41.392 40.800 -0.044 0.000 1.136 318 D HN 0.571 nan 8.370 nan 0.000 0.469 319 N N 2.066 120.754 118.700 -0.019 0.000 2.387 319 N HA 0.084 4.824 4.740 -0.000 0.000 0.259 319 N C -0.981 174.554 175.510 0.041 0.000 1.369 319 N CA -0.548 52.504 53.050 0.003 0.000 0.867 319 N CB 0.677 39.181 38.487 0.028 0.000 1.341 319 N HN 0.382 nan 8.380 nan 0.000 0.495 320 D N -0.356 120.072 120.400 0.046 0.000 2.478 320 D HA 0.207 4.847 4.640 -0.000 0.000 0.269 320 D C 0.418 176.761 176.300 0.072 0.000 1.232 320 D CA -0.373 53.669 54.000 0.070 0.000 1.059 320 D CB 0.805 41.660 40.800 0.091 0.000 1.104 320 D HN -0.286 nan 8.370 nan 0.000 0.566 321 K N -0.492 119.956 120.400 0.081 0.000 2.681 321 K HA 0.259 4.579 4.320 -0.000 0.000 0.211 321 K C -0.847 175.804 176.600 0.086 0.000 1.075 321 K CA -0.500 55.838 56.287 0.084 0.000 1.141 321 K CB -0.485 32.086 32.500 0.117 0.000 0.896 321 K HN 0.465 nan 8.250 nan 0.000 0.470 322 F N 1.230 121.117 119.950 -0.104 0.000 2.541 322 F HA 0.134 4.661 4.527 -0.000 0.000 0.331 322 F C 1.214 176.952 175.800 -0.103 0.000 1.057 322 F CA -0.727 57.186 58.000 -0.146 0.000 0.975 322 F CB 1.531 40.445 39.000 -0.143 0.000 1.246 322 F HN -0.026 nan 8.300 nan 0.000 0.484 323 E N 1.886 121.788 120.200 -0.496 0.000 2.318 323 E HA 0.167 4.517 4.350 -0.000 0.000 0.193 323 E C 0.831 177.000 176.600 -0.719 0.000 0.998 323 E CA 0.307 56.413 56.400 -0.490 0.000 0.859 323 E CB -0.186 29.293 29.700 -0.369 0.000 0.812 323 E HN 0.659 nan 8.360 nan 0.000 0.492 324 G N 0.903 108.759 108.800 -1.573 0.000 2.671 324 G HA2 0.275 4.235 3.960 -0.000 0.000 0.275 324 G HA3 0.275 4.235 3.960 -0.000 0.000 0.275 324 G C -0.838 173.848 174.900 -0.357 0.000 1.368 324 G CA -0.782 43.724 45.100 -0.991 0.000 1.044 324 G HN 0.133 nan 8.290 nan 0.000 0.543 325 N N -0.925 117.764 118.700 -0.018 0.000 2.558 325 N HA 0.209 4.949 4.740 -0.000 0.000 0.242 325 N C 1.040 176.677 175.510 0.212 0.000 0.979 325 N CA -0.816 52.307 53.050 0.122 0.000 0.931 325 N CB 0.842 39.387 38.487 0.097 0.000 1.122 325 N HN 0.334 nan 8.380 nan 0.000 0.508 326 c N 2.310 121.050 118.600 0.234 0.000 2.413 326 c HA -0.159 4.411 4.570 -0.000 0.000 0.278 326 c C 2.781 176.928 174.090 0.095 0.000 1.224 326 c CA 1.275 57.666 56.329 0.103 0.000 1.732 326 c CB -1.235 41.297 42.510 0.036 0.000 2.050 326 c HN 0.910 nan 8.230 nan 0.000 0.463 327 A N 0.024 122.906 122.820 0.103 0.000 1.940 327 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 327 A C 2.196 179.887 177.584 0.179 0.000 1.176 327 A CA 1.971 54.079 52.037 0.118 0.000 0.631 327 A CB -0.575 18.461 19.000 0.060 0.000 0.814 327 A HN 0.633 nan 8.150 nan 0.000 0.446 328 E N -0.061 120.258 120.200 0.199 0.000 2.051 328 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 328 E C 2.214 178.906 176.600 0.153 0.000 0.991 328 E CA 1.650 58.179 56.400 0.215 0.000 0.799 328 E CB -0.256 29.572 29.700 0.213 0.000 0.748 328 E HN 0.806 nan 8.360 nan 0.000 0.449 329 Q N 0.060 119.948 119.800 0.146 0.000 2.020 329 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 329 Q C 1.650 177.751 176.000 0.168 0.000 0.974 329 Q CA 1.429 57.324 55.803 0.153 0.000 0.829 329 Q CB 0.005 28.821 28.738 0.130 0.000 0.894 329 Q HN 0.177 nan 8.270 nan 0.000 0.433 330 D N -0.425 120.065 120.400 0.150 0.000 2.371 330 D HA 0.045 4.685 4.640 -0.000 0.000 0.221 330 D C 0.369 176.805 176.300 0.226 0.000 0.986 330 D CA 0.896 55.017 54.000 0.202 0.000 0.899 330 D CB -0.086 40.805 40.800 0.152 0.000 0.902 330 D HN 0.399 nan 8.370 nan 0.000 0.530 331 G N 1.090 110.000 108.800 0.183 0.000 2.367 331 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.295 331 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.295 331 G C 0.186 175.199 174.900 0.189 0.000 1.019 331 G CA 0.681 45.879 45.100 0.163 0.000 1.224 331 G HN 0.592 nan 8.290 nan 0.000 0.510 332 S N -1.383 114.442 115.700 0.208 0.000 2.683 332 S HA 0.871 5.341 4.470 -0.000 0.000 0.269 332 S C -0.137 174.480 174.600 0.027 0.000 1.165 332 S CA 0.011 58.332 58.200 0.201 0.000 0.840 332 S CB 1.400 64.688 63.200 0.147 0.000 1.169 332 S HN 1.887 nan 8.310 nan 0.000 0.490 333 G N -0.036 108.568 108.800 -0.327 0.000 2.470 333 G HA2 0.643 4.603 3.960 -0.000 0.000 0.320 333 G HA3 0.643 4.603 3.960 -0.000 0.000 0.320 333 G C -1.383 172.983 174.900 -0.890 0.000 1.245 333 G CA -0.655 43.766 45.100 -1.131 0.000 0.935 333 G HN 0.748 nan 8.290 nan 0.000 0.476 334 W N 2.539 122.872 121.300 -1.611 0.000 2.929 334 W HA 0.264 4.924 4.660 -0.000 0.000 0.363 334 W C -1.379 174.484 176.519 -1.093 0.000 1.168 334 W CA -1.195 55.466 57.345 -1.140 0.000 1.163 334 W CB 1.036 30.370 29.460 -0.210 0.000 1.455 334 W HN 0.453 nan 8.180 nan 0.000 0.568 335 W N 5.130 126.047 121.300 -0.639 0.000 2.072 335 W HA 0.217 4.877 4.660 -0.000 0.000 0.413 335 W C 0.091 176.642 176.519 0.053 0.000 0.865 335 W CA -0.248 56.934 57.345 -0.270 0.000 1.579 335 W CB -0.159 29.127 29.460 -0.290 0.000 1.720 335 W HN -0.108 nan 8.180 nan 0.000 0.301 336 M N 1.669 121.398 119.600 0.215 0.000 2.241 336 M HA 0.001 4.481 4.480 -0.000 0.000 0.335 336 M C 0.792 177.171 176.300 0.133 0.000 1.122 336 M CA 0.401 55.852 55.300 0.252 0.000 1.164 336 M CB 0.602 33.288 32.600 0.145 0.000 1.459 336 M HN 0.248 nan 8.290 nan 0.000 0.461 337 N N 0.934 119.663 118.700 0.049 0.000 2.471 337 N HA 0.089 4.829 4.740 -0.000 0.000 0.270 337 N C -0.671 174.812 175.510 -0.044 0.000 1.490 337 N CA -0.055 52.979 53.050 -0.026 0.000 0.850 337 N CB 0.355 38.756 38.487 -0.143 0.000 1.411 337 N HN 0.676 nan 8.380 nan 0.000 0.488 338 K N -0.149 120.179 120.400 -0.120 0.000 3.161 338 K HA -0.206 4.114 4.320 -0.000 0.000 0.270 338 K C -0.733 175.649 176.600 -0.363 0.000 1.115 338 K CA 0.886 56.972 56.287 -0.334 0.000 0.789 338 K CB -1.792 30.516 32.500 -0.320 0.000 1.256 338 K HN 0.495 nan 8.250 nan 0.000 0.492 339 c N -1.491 116.886 118.600 -0.372 0.000 2.794 339 c HA 0.278 4.848 4.570 -0.000 0.000 0.443 339 c C 0.297 174.339 174.090 -0.081 0.000 1.484 339 c CA 0.730 56.873 56.329 -0.309 0.000 2.501 339 c CB 0.015 42.227 42.510 -0.496 0.000 2.715 339 c HN 0.877 nan 8.230 nan 0.000 0.570 340 H N -2.127 116.947 119.070 0.007 0.000 2.967 340 H HA 0.701 5.257 4.556 -0.000 0.000 0.318 340 H C -0.430 175.094 175.328 0.327 0.000 1.375 340 H CA 0.018 56.236 56.048 0.282 0.000 1.132 340 H CB 0.839 30.872 29.762 0.452 0.000 1.848 340 H HN 0.005 nan 8.280 nan 0.000 0.524 341 A N 0.049 123.353 122.820 0.807 0.000 2.530 341 A HA 0.605 4.925 4.320 -0.000 0.000 0.214 341 A C 0.586 178.330 177.584 0.267 0.000 1.352 341 A CA 0.411 52.763 52.037 0.526 0.000 1.035 341 A CB 0.176 19.398 19.000 0.368 0.000 1.296 341 A HN 1.165 nan 8.150 nan 0.000 0.563 342 G N -0.566 108.446 108.800 0.353 0.000 2.737 342 G HA2 0.520 4.480 3.960 -0.000 0.000 0.290 342 G HA3 0.520 4.480 3.960 -0.000 0.000 0.290 342 G C -1.263 173.742 174.900 0.175 0.000 1.482 342 G CA -0.111 45.087 45.100 0.164 0.000 1.017 342 G HN 0.309 nan 8.290 nan 0.000 0.529 343 H N 4.231 123.113 119.070 -0.312 0.000 2.538 343 H HA 0.176 4.732 4.556 -0.000 0.000 0.239 343 H C 0.163 174.947 175.328 -0.906 0.000 1.401 343 H CA -0.540 54.831 56.048 -1.128 0.000 1.499 343 H CB 0.792 29.867 29.762 -1.144 0.000 1.624 343 H HN 0.375 nan 8.280 nan 0.000 0.524 344 L N 1.631 122.195 121.223 -1.099 0.000 2.599 344 L HA 0.036 4.376 4.340 -0.000 0.000 0.230 344 L C 0.775 177.331 176.870 -0.523 0.000 1.141 344 L CA 0.290 54.823 54.840 -0.512 0.000 0.877 344 L CB -0.117 41.920 42.059 -0.038 0.000 1.009 344 L HN 0.386 nan 8.230 nan 0.000 0.447 345 N N 0.296 118.531 118.700 -0.775 0.000 2.238 345 N HA 0.123 4.863 4.740 -0.000 0.000 0.222 345 N C 0.781 175.979 175.510 -0.519 0.000 1.133 345 N CA 0.067 52.905 53.050 -0.353 0.000 0.854 345 N CB 0.653 39.245 38.487 0.175 0.000 1.041 345 N HN 0.165 nan 8.380 nan 0.000 0.510 346 G N -0.306 107.945 108.800 -0.915 0.000 2.653 346 G HA2 0.271 4.231 3.960 -0.000 0.000 0.265 346 G HA3 0.271 4.231 3.960 -0.000 0.000 0.265 346 G C 0.017 174.764 174.900 -0.255 0.000 1.237 346 G CA -0.372 44.325 45.100 -0.672 0.000 0.946 346 G HN -0.006 nan 8.290 nan 0.000 0.522 347 V N 0.120 119.966 119.914 -0.113 0.000 2.673 347 V HA -0.011 4.109 4.120 -0.000 0.000 0.303 347 V C -0.080 175.874 176.094 -0.234 0.000 1.046 347 V CA -0.000 62.198 62.300 -0.169 0.000 1.126 347 V CB 0.521 32.185 31.823 -0.264 0.000 0.934 347 V HN 0.496 nan 8.190 nan 0.000 0.487 348 Y N 5.915 126.025 120.300 -0.317 0.000 2.436 348 Y HA 0.356 4.906 4.550 -0.000 0.000 0.343 348 Y C -0.409 175.299 175.900 -0.319 0.000 1.008 348 Y CA -0.303 57.669 58.100 -0.214 0.000 1.241 348 Y CB 0.226 38.611 38.460 -0.125 0.000 1.153 348 Y HN 0.559 nan 8.280 nan 0.000 0.521 349 Y N 4.172 124.176 120.300 -0.493 0.000 2.331 349 Y HA 0.272 4.822 4.550 -0.000 0.000 0.338 349 Y C 0.069 175.672 175.900 -0.495 0.000 0.992 349 Y CA -0.937 56.924 58.100 -0.398 0.000 1.121 349 Y CB 1.235 39.420 38.460 -0.458 0.000 1.184 349 Y HN 0.487 nan 8.280 nan 0.000 0.469 350 Q N 1.565 121.242 119.800 -0.206 0.000 2.297 350 Q HA 0.393 4.733 4.340 -0.000 0.000 0.267 350 Q C 0.972 176.433 176.000 -0.899 0.000 1.006 350 Q CA 1.317 56.891 55.803 -0.381 0.000 0.896 350 Q CB 0.594 29.277 28.738 -0.092 0.000 1.186 350 Q HN 0.943 nan 8.270 nan 0.000 0.392 351 G N 2.424 109.945 108.800 -2.132 0.000 2.199 351 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 351 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 351 G C 0.907 174.789 174.900 -1.697 0.000 0.982 351 G CA 0.490 44.572 45.100 -1.696 0.000 0.632 351 G HN 1.665 nan 8.290 nan 0.000 0.529 352 G N -1.203 106.639 108.800 -1.596 0.000 3.078 352 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.227 352 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.227 352 G C 0.748 175.330 174.900 -0.529 0.000 1.306 352 G CA 1.243 45.765 45.100 -0.963 0.000 0.841 352 G HN 1.819 nan 8.290 nan 0.000 0.530 353 T N 2.122 116.441 114.554 -0.392 0.000 2.853 353 T HA 0.513 4.863 4.350 -0.000 0.000 0.298 353 T C -0.183 174.502 174.700 -0.025 0.000 0.978 353 T CA 1.101 63.140 62.100 -0.101 0.000 1.152 353 T CB 0.291 69.117 68.868 -0.070 0.000 0.914 353 T HN 1.118 nan 8.240 nan 0.000 0.539 354 Y N 0.164 120.338 120.300 -0.209 0.000 2.689 354 Y HA 0.710 5.260 4.550 -0.000 0.000 0.333 354 Y C -0.465 175.305 175.900 -0.216 0.000 1.208 354 Y CA -1.320 56.612 58.100 -0.280 0.000 1.055 354 Y CB 0.908 38.949 38.460 -0.699 0.000 1.304 354 Y HN 0.641 nan 8.280 nan 0.000 0.455 355 S N 0.140 115.588 115.700 -0.421 0.000 2.811 355 S HA 0.363 4.833 4.470 -0.000 0.000 0.311 355 S C 0.056 174.252 174.600 -0.672 0.000 1.152 355 S CA -0.529 57.180 58.200 -0.820 0.000 0.864 355 S CB 1.798 64.649 63.200 -0.581 0.000 1.226 355 S HN 1.008 nan 8.310 nan 0.000 0.541 356 K N -0.462 119.389 120.400 -0.916 0.000 2.365 356 K HA 0.206 4.526 4.320 -0.000 0.000 0.199 356 K C 1.626 178.130 176.600 -0.160 0.000 1.045 356 K CA 0.947 57.008 56.287 -0.377 0.000 0.962 356 K CB -0.455 31.830 32.500 -0.359 0.000 0.759 356 K HN 0.563 nan 8.250 nan 0.000 0.469 357 A N 1.717 124.419 122.820 -0.197 0.000 2.119 357 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 357 A C 2.075 179.645 177.584 -0.023 0.000 1.152 357 A CA 1.151 53.125 52.037 -0.104 0.000 0.708 357 A CB -0.310 18.615 19.000 -0.124 0.000 0.805 357 A HN 0.518 nan 8.150 nan 0.000 0.460 358 S N -0.509 115.204 115.700 0.022 0.000 2.503 358 S HA 0.035 4.504 4.470 -0.000 0.000 0.217 358 S C 1.090 175.816 174.600 0.209 0.000 0.999 358 S CA 0.562 58.836 58.200 0.123 0.000 0.914 358 S CB -0.974 62.337 63.200 0.184 0.000 0.782 358 S HN 0.642 nan 8.310 nan 0.000 0.520 359 T N 0.849 115.540 114.554 0.229 0.000 2.899 359 T HA 0.390 4.740 4.350 -0.000 0.000 0.295 359 T C -1.184 173.617 174.700 0.168 0.000 1.033 359 T CA -1.373 60.895 62.100 0.280 0.000 1.084 359 T CB 0.986 70.069 68.868 0.358 0.000 0.979 359 T HN 0.030 nan 8.240 nan 0.000 0.532 360 P HA -0.001 nan 4.420 nan 0.000 0.217 360 P C 0.670 178.028 177.300 0.096 0.000 1.154 360 P CA 0.913 64.078 63.100 0.108 0.000 0.841 360 P CB 0.216 31.978 31.700 0.102 0.000 0.788 361 N N -1.301 117.482 118.700 0.138 0.000 2.205 361 N HA 0.124 4.864 4.740 -0.000 0.000 0.201 361 N C 1.407 176.899 175.510 -0.030 0.000 1.128 361 N CA 0.925 54.050 53.050 0.125 0.000 0.867 361 N CB 0.681 39.336 38.487 0.280 0.000 0.996 361 N HN 0.263 nan 8.380 nan 0.000 0.503 362 G N 0.317 109.113 108.800 -0.005 0.000 2.217 362 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.246 362 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.246 362 G C -0.248 174.620 174.900 -0.055 0.000 0.990 362 G CA -0.038 44.990 45.100 -0.120 0.000 0.627 362 G HN 0.351 nan 8.290 nan 0.000 0.522 363 Y N 2.168 122.580 120.300 0.187 0.000 2.432 363 Y HA 0.476 5.026 4.550 -0.000 0.000 0.322 363 Y C 0.652 176.659 175.900 0.177 0.000 1.246 363 Y CA -0.638 57.546 58.100 0.140 0.000 1.268 363 Y CB 0.607 39.066 38.460 -0.001 0.000 1.276 363 Y HN 0.210 nan 8.280 nan 0.000 0.499 364 D N 1.143 121.567 120.400 0.039 0.000 2.346 364 D HA -0.031 4.609 4.640 -0.000 0.000 0.260 364 D C -0.136 176.286 176.300 0.204 0.000 1.252 364 D CA -0.183 53.730 54.000 -0.146 0.000 0.895 364 D CB 0.392 40.701 40.800 -0.817 0.000 1.097 364 D HN 0.718 nan 8.370 nan 0.000 0.489 365 N N 1.437 120.354 118.700 0.361 0.000 2.200 365 N HA 0.101 4.841 4.740 -0.000 0.000 0.224 365 N C 0.666 176.356 175.510 0.300 0.000 1.179 365 N CA -0.602 52.659 53.050 0.352 0.000 0.877 365 N CB 0.423 39.109 38.487 0.333 0.000 1.072 365 N HN 0.378 nan 8.380 nan 0.000 0.519 366 G N 0.545 109.464 108.800 0.197 0.000 2.588 366 G HA2 0.458 4.417 3.960 -0.000 0.000 0.278 366 G HA3 0.458 4.417 3.960 -0.000 0.000 0.278 366 G C -0.143 174.749 174.900 -0.012 0.000 1.307 366 G CA -0.763 44.345 45.100 0.012 0.000 1.016 366 G HN 0.241 nan 8.290 nan 0.000 0.503 367 I N 1.432 121.959 120.570 -0.073 0.000 2.243 367 I HA 0.184 4.354 4.170 -0.000 0.000 0.297 367 I C 0.467 176.610 176.117 0.043 0.000 1.161 367 I CA 0.161 61.392 61.300 -0.115 0.000 1.298 367 I CB -0.590 37.345 38.000 -0.109 0.000 1.475 367 I HN 0.288 nan 8.210 nan 0.000 0.561 368 I N 1.781 122.400 120.570 0.082 0.000 2.822 368 I HA 0.548 4.718 4.170 -0.000 0.000 0.312 368 I C -0.950 175.380 176.117 0.355 0.000 1.011 368 I CA -0.601 60.827 61.300 0.212 0.000 1.105 368 I CB 2.528 40.625 38.000 0.161 0.000 1.291 368 I HN 0.545 nan 8.210 nan 0.000 0.474 369 W N 4.459 125.850 121.300 0.151 0.000 2.409 369 W HA 0.431 5.091 4.660 -0.000 0.000 0.285 369 W C 0.358 176.964 176.519 0.146 0.000 1.030 369 W CA -0.366 57.080 57.345 0.168 0.000 1.330 369 W CB 1.950 31.534 29.460 0.207 0.000 1.236 369 W HN 0.935 nan 8.180 nan 0.000 0.341 370 A N 1.747 124.515 122.820 -0.088 0.000 1.940 370 A HA -0.317 4.003 4.320 -0.000 0.000 0.221 370 A C 1.937 179.346 177.584 -0.292 0.000 1.190 370 A CA 3.009 54.879 52.037 -0.278 0.000 0.647 370 A CB -0.931 17.820 19.000 -0.415 0.000 0.821 370 A HN 0.604 nan 8.150 nan 0.000 0.457 371 T N -6.357 108.125 114.554 -0.120 0.000 3.163 371 T HA -0.027 4.323 4.350 -0.000 0.000 0.260 371 T C 0.989 175.895 174.700 0.343 0.000 1.156 371 T CA 1.189 63.371 62.100 0.136 0.000 1.072 371 T CB -0.183 68.737 68.868 0.087 0.000 0.937 371 T HN 0.672 nan 8.240 nan 0.000 0.528 372 W N 1.028 122.424 121.300 0.160 0.000 3.520 372 W HA 0.455 5.115 4.660 -0.000 0.000 0.223 372 W C -0.425 176.137 176.519 0.071 0.000 1.110 372 W CA -0.224 57.227 57.345 0.177 0.000 1.552 372 W CB 0.962 30.601 29.460 0.299 0.000 0.775 372 W HN -0.159 nan 8.180 nan 0.000 0.794 373 K N 0.053 120.458 120.400 0.009 0.000 2.509 373 K HA 0.250 4.570 4.320 -0.000 0.000 0.266 373 K C -0.545 176.012 176.600 -0.073 0.000 0.987 373 K CA -0.684 55.485 56.287 -0.198 0.000 0.868 373 K CB 1.183 33.508 32.500 -0.293 0.000 1.421 373 K HN -0.292 nan 8.250 nan 0.000 0.444 374 T N 0.464 114.973 114.554 -0.074 0.000 2.906 374 T HA 0.002 4.352 4.350 -0.000 0.000 0.320 374 T C 1.362 176.058 174.700 -0.005 0.000 1.088 374 T CA 0.218 62.300 62.100 -0.029 0.000 1.120 374 T CB 0.384 69.281 68.868 0.049 0.000 1.000 374 T HN 0.603 nan 8.240 nan 0.000 0.550 375 R N 1.969 122.378 120.500 -0.153 0.000 2.328 375 R HA -0.016 4.324 4.340 -0.000 0.000 0.207 375 R C 0.786 176.822 176.300 -0.441 0.000 1.056 375 R CA 1.007 56.928 56.100 -0.298 0.000 1.016 375 R CB -0.230 29.745 30.300 -0.540 0.000 0.872 375 R HN 0.707 nan 8.270 nan 0.000 0.471 376 W N 0.057 121.291 121.300 -0.110 0.000 3.151 376 W HA 0.257 4.917 4.660 -0.000 0.000 0.424 376 W C -0.589 175.852 176.519 -0.130 0.000 1.012 376 W CA -0.966 56.107 57.345 -0.453 0.000 2.018 376 W CB 0.314 29.482 29.460 -0.486 0.000 1.087 376 W HN -0.007 nan 8.180 nan 0.000 0.740 377 Y N 1.030 121.435 120.300 0.176 0.000 2.363 377 Y HA 0.459 5.009 4.550 -0.000 0.000 0.325 377 Y C -0.116 175.930 175.900 0.244 0.000 0.984 377 Y CA -1.078 57.134 58.100 0.186 0.000 1.248 377 Y CB 1.021 39.523 38.460 0.070 0.000 1.116 377 Y HN -0.284 nan 8.280 nan 0.000 0.470 378 S N 6.836 122.499 115.700 -0.060 0.000 2.513 378 S HA 0.466 4.936 4.470 -0.000 0.000 0.276 378 S C 0.014 174.600 174.600 -0.023 0.000 1.254 378 S CA -0.847 57.333 58.200 -0.032 0.000 1.053 378 S CB 0.141 63.267 63.200 -0.123 0.000 0.958 378 S HN 0.644 nan 8.310 nan 0.000 0.491 379 M N 3.992 123.651 119.600 0.098 0.000 2.240 379 M HA 0.144 4.624 4.480 -0.000 0.000 0.317 379 M C 1.378 177.655 176.300 -0.038 0.000 1.087 379 M CA 0.446 55.823 55.300 0.129 0.000 1.176 379 M CB -0.002 32.678 32.600 0.133 0.000 1.439 379 M HN 0.782 nan 8.290 nan 0.000 0.452 380 K N 1.088 121.280 120.400 -0.347 0.000 2.168 380 K HA 0.072 4.392 4.320 -0.000 0.000 0.201 380 K C -0.060 176.384 176.600 -0.260 0.000 1.049 380 K CA 1.014 56.796 56.287 -0.841 0.000 0.974 380 K CB 0.639 32.210 32.500 -1.549 0.000 0.792 380 K HN 0.539 nan 8.250 nan 0.000 0.463 381 K N -0.055 120.231 120.400 -0.190 0.000 2.477 381 K HA 0.332 4.652 4.320 -0.000 0.000 0.255 381 K C -1.429 175.092 176.600 -0.132 0.000 0.952 381 K CA -0.786 55.418 56.287 -0.139 0.000 0.826 381 K CB 2.427 34.821 32.500 -0.177 0.000 1.331 381 K HN -0.184 nan 8.250 nan 0.000 0.437 382 T N 0.971 115.426 114.554 -0.166 0.000 3.041 382 T HA 0.415 4.765 4.350 -0.000 0.000 0.321 382 T C -1.507 173.040 174.700 -0.254 0.000 1.184 382 T CA -0.552 61.429 62.100 -0.199 0.000 1.050 382 T CB 1.788 70.559 68.868 -0.162 0.000 1.159 382 T HN 0.548 nan 8.240 nan 0.000 0.469 383 T N 3.799 118.174 114.554 -0.299 0.000 2.991 383 T HA 0.523 4.873 4.350 -0.000 0.000 0.303 383 T C -0.700 173.757 174.700 -0.404 0.000 1.015 383 T CA -0.659 61.229 62.100 -0.353 0.000 1.007 383 T CB 1.079 69.737 68.868 -0.350 0.000 1.034 383 T HN 0.452 nan 8.240 nan 0.000 0.446 384 M N 4.379 123.676 119.600 -0.505 0.000 2.043 384 M HA 0.416 4.896 4.480 -0.000 0.000 0.322 384 M C -0.369 175.448 176.300 -0.806 0.000 0.962 384 M CA -0.755 54.120 55.300 -0.708 0.000 0.927 384 M CB 1.319 33.347 32.600 -0.952 0.000 1.466 384 M HN 0.534 nan 8.290 nan 0.000 0.412 385 K N 4.050 124.180 120.400 -0.449 0.000 2.435 385 K HA 0.906 5.226 4.320 -0.000 0.000 0.251 385 K C -1.058 175.692 176.600 0.250 0.000 0.954 385 K CA -0.914 55.314 56.287 -0.098 0.000 0.820 385 K CB 2.484 34.903 32.500 -0.136 0.000 1.292 385 K HN 0.733 nan 8.250 nan 0.000 0.436 386 I N -0.765 120.086 120.570 0.469 0.000 2.957 386 I HA 0.737 4.907 4.170 -0.000 0.000 0.310 386 I C -0.773 175.592 176.117 0.414 0.000 1.063 386 I CA -1.381 60.205 61.300 0.476 0.000 1.033 386 I CB 1.924 40.145 38.000 0.369 0.000 1.230 386 I HN 0.837 nan 8.210 nan 0.000 0.447 387 I N 2.223 122.901 120.570 0.181 0.000 2.828 387 I HA 0.396 4.566 4.170 -0.000 0.000 0.295 387 I C -2.822 173.182 176.117 -0.188 0.000 1.459 387 I CA -1.853 59.335 61.300 -0.185 0.000 1.015 387 I CB 3.070 40.450 38.000 -1.033 0.000 1.345 387 I HN 0.396 nan 8.210 nan 0.000 0.449 388 P HA 0.005 nan 4.420 nan 0.000 0.261 388 P C 0.296 177.506 177.300 -0.151 0.000 1.173 388 P CA 0.542 63.376 63.100 -0.443 0.000 0.760 388 P CB 0.204 31.676 31.700 -0.381 0.000 0.783 389 F N 4.164 123.974 119.950 -0.234 0.000 2.120 389 F HA -0.334 4.193 4.527 -0.000 0.000 0.300 389 F C 1.815 177.540 175.800 -0.125 0.000 1.095 389 F CA 1.534 59.457 58.000 -0.128 0.000 1.249 389 F CB -0.086 38.881 39.000 -0.056 0.000 0.995 389 F HN 0.380 nan 8.300 nan 0.000 0.480 390 N N 0.491 119.128 118.700 -0.106 0.000 2.513 390 N HA -0.247 4.493 4.740 -0.000 0.000 0.187 390 N C 1.361 176.761 175.510 -0.183 0.000 1.056 390 N CA 0.976 53.904 53.050 -0.203 0.000 0.907 390 N CB -0.550 37.850 38.487 -0.145 0.000 0.954 390 N HN 0.145 nan 8.380 nan 0.000 0.445 391 R N -0.100 120.300 120.500 -0.167 0.000 2.240 391 R HA 0.310 4.650 4.340 -0.000 0.000 0.203 391 R C 1.454 177.661 176.300 -0.155 0.000 1.011 391 R CA 0.524 56.516 56.100 -0.180 0.000 1.007 391 R CB -0.064 30.084 30.300 -0.253 0.000 0.911 391 R HN 0.357 nan 8.270 nan 0.000 0.468 392 L N -0.990 120.160 121.223 -0.122 0.000 2.357 392 L HA 0.179 4.519 4.340 -0.000 0.000 0.211 392 L C 0.709 177.523 176.870 -0.093 0.000 1.075 392 L CA 0.251 55.056 54.840 -0.060 0.000 0.830 392 L CB -0.216 41.881 42.059 0.063 0.000 0.996 392 L HN 0.028 nan 8.230 nan 0.000 0.467 393 T N 0.000 114.443 114.554 -0.185 0.000 3.816 393 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 393 T CA 0.000 61.988 62.100 -0.186 0.000 1.349 393 T CB 0.000 68.702 68.868 -0.277 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658