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 1lt9_1_F DATA FIRST_RESID 110 DATA SEQUENCE LQEIYNSNNQ KIVNLKEKVA QLEAQCQEPC KDTVQIHDIT GKDcQDIANK DATA SEQUENCE GAKQSGLYFI KPLKANQQFL VYcEIDGSGN GWTVFQKRLD GSVDFKKNWI DATA SEQUENCE QYKEGFGHLS PTGTTEFWLG NEKIHLISTQ SAIPYALRVE LEDWNGRTST DATA SEQUENCE ADYAMFKVGP EADKYRLTYA YFAGGDAGDA FDGFDFGDDP SDKFFTSHNG DATA SEQUENCE MQFSTWDNDN DKFEGNcAEQ DGSGWWMNKc HAGHLNGVYY QGGTYSKAST DATA SEQUENCE PNGYDNGIIW ATWKTRWYSM KKTTMKIIPF NRLTI 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 110 L HA 0.000 nan 4.340 nan 0.000 0.249 110 L C 0.000 176.910 176.870 0.066 0.000 1.165 110 L CA 0.000 54.861 54.840 0.035 0.000 0.813 110 L CB 0.000 42.069 42.059 0.018 0.000 0.961 111 Q N 1.435 121.257 119.800 0.036 0.000 2.561 111 Q HA -0.134 4.206 4.340 -0.000 0.000 0.217 111 Q C 1.232 177.301 176.000 0.116 0.000 0.980 111 Q CA 1.060 56.908 55.803 0.075 0.000 0.927 111 Q CB 0.315 29.022 28.738 -0.051 0.000 0.980 111 Q HN 0.414 nan 8.270 nan 0.000 0.525 112 E N 0.123 120.369 120.200 0.076 0.000 2.152 112 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 112 E C 1.862 178.502 176.600 0.066 0.000 0.983 112 E CA 1.192 57.627 56.400 0.059 0.000 0.818 112 E CB -0.160 29.562 29.700 0.036 0.000 0.758 112 E HN 0.716 nan 8.360 nan 0.000 0.467 113 I N -2.939 117.680 120.570 0.081 0.000 3.939 113 I HA 0.106 4.276 4.170 -0.000 0.000 0.313 113 I C 2.507 178.668 176.117 0.072 0.000 1.274 113 I CA -0.256 61.080 61.300 0.059 0.000 1.301 113 I CB -0.352 37.674 38.000 0.043 0.000 1.105 113 I HN -0.191 nan 8.210 nan 0.000 0.427 114 Y N 2.991 123.291 120.300 0.000 0.000 2.069 114 Y HA -0.349 4.201 4.550 -0.000 0.000 0.278 114 Y C 2.146 178.046 175.900 0.000 0.000 1.175 114 Y CA 2.506 60.606 58.100 0.000 0.000 1.134 114 Y CB -0.775 37.685 38.460 0.000 0.000 0.965 114 Y HN 0.253 nan 8.280 nan 0.000 0.498 115 N N -0.931 117.818 118.700 0.082 0.000 2.289 115 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 115 N C 1.728 177.188 175.510 -0.084 0.000 1.016 115 N CA 1.025 54.066 53.050 -0.014 0.000 0.872 115 N CB -0.156 38.387 38.487 0.092 0.000 0.973 115 N HN 0.301 nan 8.380 nan 0.000 0.433 116 S N 0.173 115.838 115.700 -0.058 0.000 2.446 116 S HA 0.038 4.508 4.470 -0.000 0.000 0.225 116 S C 1.392 175.938 174.600 -0.091 0.000 1.016 116 S CA 0.397 58.565 58.200 -0.055 0.000 0.943 116 S CB -0.050 63.136 63.200 -0.024 0.000 0.786 116 S HN 0.339 nan 8.310 nan 0.000 0.508 117 N N 2.640 121.259 118.700 -0.136 0.000 2.084 117 N HA -0.027 4.713 4.740 -0.000 0.000 0.190 117 N C 1.518 176.919 175.510 -0.181 0.000 1.030 117 N CA 1.126 54.084 53.050 -0.153 0.000 0.849 117 N CB -0.389 37.984 38.487 -0.191 0.000 1.012 117 N HN 0.267 nan 8.380 nan 0.000 0.423 118 N N 0.584 119.117 118.700 -0.277 0.000 2.084 118 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 118 N C 1.611 177.048 175.510 -0.122 0.000 1.030 118 N CA 0.771 53.688 53.050 -0.221 0.000 0.849 118 N CB -0.342 37.981 38.487 -0.273 0.000 1.012 118 N HN 0.434 nan 8.380 nan 0.000 0.423 119 Q N 0.743 120.483 119.800 -0.101 0.000 2.224 119 Q HA -0.030 4.310 4.340 -0.000 0.000 0.203 119 Q C 1.632 177.601 176.000 -0.051 0.000 0.970 119 Q CA 1.105 56.872 55.803 -0.060 0.000 0.865 119 Q CB 0.238 28.950 28.738 -0.043 0.000 0.922 119 Q HN 0.311 nan 8.270 nan 0.000 0.445 120 K N 0.033 120.398 120.400 -0.059 0.000 2.021 120 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 120 K C 2.006 178.579 176.600 -0.044 0.000 1.047 120 K CA 0.971 57.231 56.287 -0.045 0.000 0.943 120 K CB -0.052 32.422 32.500 -0.044 0.000 0.725 120 K HN 0.234 nan 8.250 nan 0.000 0.439 121 I N 1.434 121.970 120.570 -0.057 0.000 2.399 121 I HA -0.288 3.882 4.170 -0.000 0.000 0.254 121 I C 2.189 178.282 176.117 -0.040 0.000 1.146 121 I CA 1.002 62.273 61.300 -0.050 0.000 1.412 121 I CB -0.329 37.632 38.000 -0.064 0.000 1.076 121 I HN -0.040 nan 8.210 nan 0.000 0.432 122 V N 1.147 121.036 119.914 -0.042 0.000 2.244 122 V HA -0.271 3.849 4.120 -0.000 0.000 0.244 122 V C 2.145 178.225 176.094 -0.024 0.000 1.042 122 V CA 2.060 64.342 62.300 -0.031 0.000 1.006 122 V CB -0.831 30.974 31.823 -0.030 0.000 0.641 122 V HN 0.472 nan 8.190 nan 0.000 0.446 123 N N 0.294 118.979 118.700 -0.024 0.000 2.166 123 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 123 N C 1.782 177.282 175.510 -0.017 0.000 1.019 123 N CA 1.439 54.478 53.050 -0.018 0.000 0.856 123 N CB -0.447 38.029 38.487 -0.018 0.000 0.993 123 N HN 0.352 nan 8.380 nan 0.000 0.426 124 L N 2.084 123.295 121.223 -0.020 0.000 1.989 124 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 124 L C 1.973 178.834 176.870 -0.015 0.000 1.071 124 L CA 1.812 56.642 54.840 -0.017 0.000 0.749 124 L CB -0.640 41.407 42.059 -0.020 0.000 0.890 124 L HN -0.010 nan 8.230 nan 0.000 0.431 125 K N -0.578 119.812 120.400 -0.016 0.000 2.103 125 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 125 K C 2.099 178.692 176.600 -0.011 0.000 1.048 125 K CA 1.705 57.984 56.287 -0.013 0.000 0.930 125 K CB -0.242 32.249 32.500 -0.014 0.000 0.716 125 K HN 0.487 nan 8.250 nan 0.000 0.444 126 E N 1.091 121.284 120.200 -0.012 0.000 2.204 126 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 126 E C 1.933 178.528 176.600 -0.009 0.000 0.990 126 E CA 1.053 57.447 56.400 -0.010 0.000 0.821 126 E CB 0.218 29.912 29.700 -0.011 0.000 0.750 126 E HN 0.165 nan 8.360 nan 0.000 0.477 127 K N -0.188 120.206 120.400 -0.010 0.000 2.044 127 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 127 K C 2.022 178.617 176.600 -0.008 0.000 1.045 127 K CA 0.842 57.123 56.287 -0.009 0.000 0.951 127 K CB 0.121 32.616 32.500 -0.009 0.000 0.738 127 K HN -0.026 nan 8.250 nan 0.000 0.443 128 V N 1.883 121.792 119.914 -0.008 0.000 2.370 128 V HA -0.331 3.788 4.120 -0.000 0.000 0.252 128 V C 2.415 178.505 176.094 -0.006 0.000 1.068 128 V CA 2.156 64.452 62.300 -0.007 0.000 1.061 128 V CB -0.837 30.981 31.823 -0.008 0.000 0.656 128 V HN 0.488 nan 8.190 nan 0.000 0.455 129 A N -0.787 122.029 122.820 -0.007 0.000 1.902 129 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 129 A C 2.162 179.743 177.584 -0.005 0.000 1.181 129 A CA 1.906 53.940 52.037 -0.006 0.000 0.623 129 A CB -0.458 18.539 19.000 -0.006 0.000 0.818 129 A HN 0.652 nan 8.150 nan 0.000 0.443 130 Q N -1.070 118.727 119.800 -0.006 0.000 2.224 130 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 130 Q C 1.992 177.989 176.000 -0.005 0.000 0.970 130 Q CA 1.173 56.972 55.803 -0.005 0.000 0.865 130 Q CB -0.298 28.437 28.738 -0.006 0.000 0.922 130 Q HN 0.630 nan 8.270 nan 0.000 0.445 131 L N 0.975 122.195 121.223 -0.005 0.000 2.044 131 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 131 L C 2.224 179.091 176.870 -0.005 0.000 1.075 131 L CA 1.891 56.728 54.840 -0.005 0.000 0.747 131 L CB -0.414 41.642 42.059 -0.005 0.000 0.903 131 L HN 0.146 nan 8.230 nan 0.000 0.435 132 E N -0.301 119.896 120.200 -0.005 0.000 2.097 132 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 132 E C 2.053 178.651 176.600 -0.004 0.000 1.000 132 E CA 1.345 57.743 56.400 -0.004 0.000 0.804 132 E CB -0.224 29.474 29.700 -0.004 0.000 0.740 132 E HN 0.646 nan 8.360 nan 0.000 0.454 133 A N 0.683 123.500 122.820 -0.004 0.000 1.972 133 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 133 A C 2.107 179.688 177.584 -0.005 0.000 1.169 133 A CA 1.225 53.260 52.037 -0.004 0.000 0.635 133 A CB -0.356 18.641 19.000 -0.005 0.000 0.810 133 A HN 0.266 nan 8.150 nan 0.000 0.446 134 Q N -1.175 118.622 119.800 -0.005 0.000 2.472 134 Q HA -0.029 4.311 4.340 -0.000 0.000 0.208 134 Q C 0.325 176.322 176.000 -0.005 0.000 0.958 134 Q CA 0.622 56.422 55.803 -0.005 0.000 0.932 134 Q CB -0.193 28.543 28.738 -0.005 0.000 1.007 134 Q HN 0.666 nan 8.270 nan 0.000 0.508 135 C N 1.102 120.400 119.300 -0.004 0.000 2.513 135 C HA 0.318 4.778 4.460 -0.000 0.000 0.281 135 C C 1.312 176.299 174.990 -0.004 0.000 1.501 135 C CA -0.615 58.401 59.018 -0.004 0.000 1.749 135 C CB -0.200 27.537 27.740 -0.004 0.000 2.955 135 C HN 0.310 nan 8.230 nan 0.000 0.532 136 Q N 0.075 119.873 119.800 -0.004 0.000 2.353 136 Q HA 0.185 4.525 4.340 -0.000 0.000 0.240 136 Q C 0.696 176.693 176.000 -0.004 0.000 0.868 136 Q CA 0.486 56.287 55.803 -0.004 0.000 0.944 136 Q CB 0.631 29.366 28.738 -0.004 0.000 1.104 136 Q HN 0.610 nan 8.270 nan 0.000 0.531 137 E N 2.144 122.341 120.200 -0.005 0.000 2.345 137 E HA 0.318 4.668 4.350 -0.000 0.000 0.259 137 E C -1.922 174.674 176.600 -0.005 0.000 1.117 137 E CA -1.466 54.931 56.400 -0.006 0.000 0.913 137 E CB 0.283 29.979 29.700 -0.007 0.000 1.057 137 E HN 0.057 nan 8.360 nan 0.000 0.432 138 P HA 0.294 nan 4.420 nan 0.000 0.283 138 P C -0.642 176.654 177.300 -0.007 0.000 1.278 138 P CA -0.606 62.491 63.100 -0.005 0.000 0.834 138 P CB 0.582 32.279 31.700 -0.005 0.000 1.150 139 C N 1.362 120.658 119.300 -0.006 0.000 2.679 139 C HA 0.131 4.591 4.460 -0.000 0.000 0.417 139 C C 0.955 175.939 174.990 -0.010 0.000 1.302 139 C CA -0.319 58.694 59.018 -0.007 0.000 1.973 139 C CB -0.866 26.870 27.740 -0.006 0.000 2.715 139 C HN 0.474 nan 8.230 nan 0.000 0.628 140 K N 3.192 123.585 120.400 -0.012 0.000 2.297 140 K HA 0.092 4.412 4.320 -0.000 0.000 0.286 140 K C -0.436 176.154 176.600 -0.017 0.000 1.053 140 K CA 0.174 56.452 56.287 -0.015 0.000 0.940 140 K CB 0.567 33.057 32.500 -0.016 0.000 1.019 140 K HN 0.712 nan 8.250 nan 0.000 0.475 141 D N 3.105 123.494 120.400 -0.020 0.000 2.277 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.249 141 D C 1.001 177.285 176.300 -0.027 0.000 1.134 141 D CA 0.036 54.024 54.000 -0.021 0.000 0.863 141 D CB 1.515 42.303 40.800 -0.021 0.000 1.143 141 D HN 0.683 nan 8.370 nan 0.000 0.458 142 T N -0.264 114.276 114.554 -0.023 0.000 2.995 142 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 142 T C 1.129 175.812 174.700 -0.029 0.000 1.091 142 T CA 0.291 62.377 62.100 -0.024 0.000 1.128 142 T CB -0.202 68.657 68.868 -0.016 0.000 0.891 142 T HN 0.201 nan 8.240 nan 0.000 0.492 143 V N -0.042 119.854 119.914 -0.030 0.000 2.383 143 V HA 0.677 4.797 4.120 -0.000 0.000 0.275 143 V C -0.868 175.191 176.094 -0.060 0.000 1.036 143 V CA -0.877 61.402 62.300 -0.036 0.000 0.889 143 V CB 1.259 33.066 31.823 -0.025 0.000 0.985 143 V HN 0.196 nan 8.190 nan 0.000 0.459 144 Q N 4.444 124.187 119.800 -0.094 0.000 2.423 144 Q HA 0.633 4.973 4.340 -0.000 0.000 0.278 144 Q C -0.960 174.918 176.000 -0.204 0.000 1.097 144 Q CA -0.556 55.159 55.803 -0.148 0.000 0.809 144 Q CB 2.934 31.556 28.738 -0.193 0.000 1.391 144 Q HN 0.926 nan 8.270 nan 0.000 0.428 145 I N 1.984 122.436 120.570 -0.196 0.000 2.359 145 I HA 0.226 4.396 4.170 -0.000 0.000 0.294 145 I C -0.109 175.847 176.117 -0.267 0.000 0.987 145 I CA -0.696 60.479 61.300 -0.208 0.000 1.225 145 I CB 0.930 38.839 38.000 -0.150 0.000 1.366 145 I HN 0.456 nan 8.210 nan 0.000 0.466 146 H N 3.435 122.266 119.070 -0.398 0.000 2.690 146 H HA 0.051 4.607 4.556 -0.000 0.000 0.365 146 H C 0.081 175.329 175.328 -0.135 0.000 1.142 146 H CA 0.143 55.976 56.048 -0.357 0.000 1.417 146 H CB 0.620 29.931 29.762 -0.752 0.000 1.446 146 H HN 0.539 nan 8.280 nan 0.000 0.599 147 D N 0.664 121.099 120.400 0.059 0.000 2.289 147 D HA 0.045 4.685 4.640 -0.000 0.000 0.207 147 D C 0.138 176.520 176.300 0.136 0.000 0.966 147 D CA 0.387 54.439 54.000 0.087 0.000 0.868 147 D CB 0.225 41.053 40.800 0.048 0.000 0.943 147 D HN 0.394 nan 8.370 nan 0.000 0.514 148 I N 1.448 122.136 120.570 0.196 0.000 2.588 148 I HA 0.104 4.274 4.170 -0.000 0.000 0.283 148 I C 0.704 176.962 176.117 0.235 0.000 1.119 148 I CA 0.102 61.520 61.300 0.197 0.000 1.419 148 I CB 0.715 38.842 38.000 0.212 0.000 1.394 148 I HN 0.011 nan 8.210 nan 0.000 0.562 149 T N 1.902 116.533 114.554 0.128 0.000 2.865 149 T HA 0.909 5.259 4.350 -0.000 0.000 0.294 149 T C -0.367 174.346 174.700 0.022 0.000 1.119 149 T CA -0.577 61.583 62.100 0.100 0.000 1.007 149 T CB 2.270 71.192 68.868 0.091 0.000 1.225 149 T HN 0.911 nan 8.240 nan 0.000 0.515 150 G N -0.041 108.752 108.800 -0.011 0.000 2.428 150 G HA2 0.395 4.355 3.960 -0.000 0.000 0.304 150 G HA3 0.395 4.355 3.960 -0.000 0.000 0.304 150 G C -0.257 174.612 174.900 -0.052 0.000 1.303 150 G CA -0.735 44.344 45.100 -0.035 0.000 0.825 150 G HN 0.697 nan 8.290 nan 0.000 0.484 151 K N -0.371 120.005 120.400 -0.040 0.000 2.211 151 K HA 0.142 4.462 4.320 -0.000 0.000 0.203 151 K C 0.258 176.841 176.600 -0.028 0.000 1.050 151 K CA 1.776 58.045 56.287 -0.030 0.000 0.945 151 K CB -0.053 32.447 32.500 0.001 0.000 0.732 151 K HN 0.665 nan 8.250 nan 0.000 0.451 152 D N -3.380 117.002 120.400 -0.030 0.000 2.738 152 D HA 0.059 4.699 4.640 -0.000 0.000 0.308 152 D C 0.242 176.499 176.300 -0.071 0.000 1.311 152 D CA -0.769 53.224 54.000 -0.012 0.000 0.799 152 D CB 0.117 40.988 40.800 0.118 0.000 1.332 152 D HN -0.201 nan 8.370 nan 0.000 0.441 153 c N -0.839 117.717 118.600 -0.074 0.000 2.422 153 c HA -0.062 4.508 4.570 -0.000 0.000 0.279 153 c C 2.314 176.285 174.090 -0.200 0.000 1.305 153 c CA 1.346 57.566 56.329 -0.182 0.000 1.757 153 c CB -1.050 41.375 42.510 -0.142 0.000 1.962 153 c HN 0.659 nan 8.230 nan 0.000 0.499 154 Q N 1.448 121.160 119.800 -0.146 0.000 2.123 154 Q HA -0.127 4.213 4.340 -0.000 0.000 0.199 154 Q C 1.664 177.570 176.000 -0.157 0.000 0.966 154 Q CA 1.935 57.627 55.803 -0.184 0.000 0.845 154 Q CB -0.516 28.096 28.738 -0.211 0.000 0.907 154 Q HN 0.623 nan 8.270 nan 0.000 0.439 155 D N -0.472 119.857 120.400 -0.119 0.000 2.117 155 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 155 D C 1.723 177.954 176.300 -0.115 0.000 0.987 155 D CA 1.211 55.152 54.000 -0.098 0.000 0.829 155 D CB -0.137 40.624 40.800 -0.064 0.000 0.961 155 D HN 0.396 nan 8.370 nan 0.000 0.460 156 I N 0.236 120.712 120.570 -0.158 0.000 2.226 156 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 156 I C 2.393 178.382 176.117 -0.214 0.000 1.100 156 I CA 0.979 62.159 61.300 -0.199 0.000 1.374 156 I CB -0.237 37.551 38.000 -0.353 0.000 1.057 156 I HN 0.036 nan 8.210 nan 0.000 0.413 157 A N 0.999 123.676 122.820 -0.238 0.000 1.858 157 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 157 A C 2.046 179.548 177.584 -0.135 0.000 1.190 157 A CA 1.923 53.841 52.037 -0.200 0.000 0.617 157 A CB -0.719 18.159 19.000 -0.202 0.000 0.827 157 A HN 0.387 nan 8.150 nan 0.000 0.443 158 N N 0.271 118.894 118.700 -0.127 0.000 2.036 158 N HA -0.169 4.571 4.740 -0.000 0.000 0.195 158 N C 1.477 176.943 175.510 -0.074 0.000 1.037 158 N CA 1.622 54.613 53.050 -0.097 0.000 0.855 158 N CB -0.444 37.987 38.487 -0.094 0.000 1.033 158 N HN 0.531 nan 8.380 nan 0.000 0.423 159 K N -0.452 119.907 120.400 -0.069 0.000 2.442 159 K HA -0.093 4.227 4.320 -0.000 0.000 0.200 159 K C 0.981 177.562 176.600 -0.033 0.000 1.045 159 K CA 0.943 57.203 56.287 -0.044 0.000 0.937 159 K CB -0.040 32.440 32.500 -0.034 0.000 0.757 159 K HN 0.456 nan 8.250 nan 0.000 0.474 160 G N -0.335 108.438 108.800 -0.044 0.000 2.367 160 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.181 160 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.181 160 G C 0.115 175.002 174.900 -0.021 0.000 1.000 160 G CA -0.231 44.852 45.100 -0.027 0.000 0.693 160 G HN 0.408 nan 8.290 nan 0.000 0.480 161 A N 0.188 122.988 122.820 -0.033 0.000 2.584 161 A HA 0.531 4.851 4.320 -0.000 0.000 0.239 161 A C 0.991 178.546 177.584 -0.048 0.000 1.043 161 A CA 1.762 53.787 52.037 -0.021 0.000 0.756 161 A CB 0.398 19.313 19.000 -0.142 0.000 0.963 161 A HN 0.490 nan 8.150 nan 0.000 0.511 162 K N 0.116 120.511 120.400 -0.009 0.000 2.483 162 K HA 0.174 4.494 4.320 -0.000 0.000 0.206 162 K C 0.148 176.739 176.600 -0.014 0.000 1.086 162 K CA 0.305 56.580 56.287 -0.021 0.000 1.052 162 K CB 0.347 32.843 32.500 -0.006 0.000 0.904 162 K HN 0.822 nan 8.250 nan 0.000 0.557 163 Q N 0.196 119.990 119.800 -0.011 0.000 2.356 163 Q HA 0.452 4.792 4.340 -0.000 0.000 0.270 163 Q C -1.086 174.883 176.000 -0.052 0.000 1.058 163 Q CA -0.570 55.224 55.803 -0.015 0.000 0.802 163 Q CB 1.693 30.449 28.738 0.030 0.000 1.303 163 Q HN 0.022 nan 8.270 nan 0.000 0.444 164 S N 1.383 117.054 115.700 -0.048 0.000 2.564 164 S HA 0.745 5.215 4.470 -0.000 0.000 0.278 164 S C 0.036 174.586 174.600 -0.083 0.000 1.333 164 S CA 0.445 58.579 58.200 -0.110 0.000 1.048 164 S CB 1.119 64.267 63.200 -0.087 0.000 0.900 164 S HN 0.865 nan 8.310 nan 0.000 0.505 165 G N 1.296 109.992 108.800 -0.175 0.000 2.399 165 G HA2 0.281 4.241 3.960 -0.000 0.000 0.256 165 G HA3 0.281 4.241 3.960 -0.000 0.000 0.256 165 G C -1.970 172.917 174.900 -0.023 0.000 1.236 165 G CA -1.040 44.043 45.100 -0.028 0.000 0.914 165 G HN 0.595 nan 8.290 nan 0.000 0.482 166 L N 0.988 122.202 121.223 -0.014 0.000 2.264 166 L HA 0.672 5.012 4.340 -0.000 0.000 0.289 166 L C -0.871 175.848 176.870 -0.253 0.000 1.044 166 L CA -0.622 54.183 54.840 -0.058 0.000 0.807 166 L CB 0.851 42.857 42.059 -0.088 0.000 1.192 166 L HN 0.485 nan 8.230 nan 0.000 0.425 167 Y N 1.779 121.976 120.300 -0.172 0.000 2.633 167 Y HA 0.535 5.085 4.550 -0.000 0.000 0.339 167 Y C -0.556 175.193 175.900 -0.252 0.000 1.045 167 Y CA -0.948 57.064 58.100 -0.145 0.000 1.098 167 Y CB 1.613 40.010 38.460 -0.105 0.000 1.296 167 Y HN 0.204 nan 8.280 nan 0.000 0.494 168 F N 2.845 122.849 119.950 0.090 0.000 2.411 168 F HA 0.553 5.080 4.527 -0.000 0.000 0.352 168 F C 0.109 175.844 175.800 -0.109 0.000 1.123 168 F CA -1.069 56.908 58.000 -0.038 0.000 1.044 168 F CB 0.794 39.773 39.000 -0.035 0.000 1.135 168 F HN 0.243 nan 8.300 nan 0.000 0.461 169 I N 0.462 120.970 120.570 -0.104 0.000 2.982 169 I HA 0.688 4.858 4.170 -0.000 0.000 0.312 169 I C -1.012 174.862 176.117 -0.405 0.000 1.041 169 I CA -1.086 60.075 61.300 -0.233 0.000 1.053 169 I CB 2.375 40.211 38.000 -0.273 0.000 1.248 169 I HN 0.524 nan 8.210 nan 0.000 0.471 170 K N 3.662 123.904 120.400 -0.263 0.000 2.793 170 K HA 0.469 4.789 4.320 -0.000 0.000 0.269 170 K C -2.863 173.691 176.600 -0.077 0.000 1.124 170 K CA -1.226 54.948 56.287 -0.188 0.000 1.074 170 K CB 1.412 33.855 32.500 -0.094 0.000 1.322 170 K HN 0.372 nan 8.250 nan 0.000 0.532 171 P HA -0.096 nan 4.420 nan 0.000 0.269 171 P C 1.078 178.389 177.300 0.017 0.000 1.211 171 P CA -0.530 62.577 63.100 0.012 0.000 0.781 171 P CB 0.558 32.287 31.700 0.047 0.000 0.877 172 L N 1.965 123.196 121.223 0.014 0.000 1.963 172 L HA -0.213 4.127 4.340 -0.000 0.000 0.220 172 L C 1.507 178.387 176.870 0.018 0.000 1.076 172 L CA 2.286 57.134 54.840 0.013 0.000 0.772 172 L CB -1.602 40.464 42.059 0.012 0.000 0.892 172 L HN 0.497 nan 8.230 nan 0.000 0.435 173 K N -0.224 120.186 120.400 0.016 0.000 2.589 173 K HA 0.190 4.510 4.320 -0.000 0.000 0.204 173 K C 0.430 177.052 176.600 0.037 0.000 1.029 173 K CA -0.216 56.084 56.287 0.021 0.000 1.177 173 K CB -0.060 32.445 32.500 0.009 0.000 0.902 173 K HN 0.245 nan 8.250 nan 0.000 0.501 174 A N 1.057 123.912 122.820 0.058 0.000 2.301 174 A HA 0.184 4.504 4.320 -0.000 0.000 0.298 174 A C 0.545 178.181 177.584 0.087 0.000 1.185 174 A CA -0.693 51.407 52.037 0.104 0.000 0.830 174 A CB 0.367 19.485 19.000 0.196 0.000 1.112 174 A HN 0.194 nan 8.150 nan 0.000 0.508 175 N N 0.537 119.288 118.700 0.084 0.000 2.309 175 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 175 N C 0.492 176.042 175.510 0.067 0.000 1.018 175 N CA 1.142 54.230 53.050 0.063 0.000 0.876 175 N CB 0.108 38.628 38.487 0.054 0.000 0.972 175 N HN 0.829 nan 8.380 nan 0.000 0.434 176 Q N -0.519 119.347 119.800 0.109 0.000 2.534 176 Q HA 0.127 4.467 4.340 -0.000 0.000 0.290 176 Q C -1.229 174.876 176.000 0.176 0.000 0.991 176 Q CA -0.780 55.085 55.803 0.103 0.000 0.783 176 Q CB 1.941 30.735 28.738 0.092 0.000 1.470 176 Q HN 0.100 nan 8.270 nan 0.000 0.406 177 Q N 1.187 121.040 119.800 0.088 0.000 2.318 177 Q HA 0.508 4.848 4.340 -0.000 0.000 0.222 177 Q C -1.085 175.075 176.000 0.266 0.000 1.003 177 Q CA -0.254 55.574 55.803 0.042 0.000 0.936 177 Q CB 0.767 29.461 28.738 -0.074 0.000 1.204 177 Q HN 0.465 nan 8.270 nan 0.000 0.524 178 F N -2.007 118.085 119.950 0.237 0.000 2.678 178 F HA 0.491 5.018 4.527 -0.000 0.000 0.308 178 F C -1.749 174.187 175.800 0.227 0.000 1.118 178 F CA -1.593 56.558 58.000 0.251 0.000 0.959 178 F CB 0.694 39.749 39.000 0.092 0.000 1.305 178 F HN 0.440 nan 8.300 nan 0.000 0.443 179 L N 3.587 124.939 121.223 0.214 0.000 2.367 179 L HA 0.718 5.058 4.340 -0.000 0.000 0.275 179 L C -0.310 176.547 176.870 -0.022 0.000 1.129 179 L CA -0.230 54.491 54.840 -0.197 0.000 0.839 179 L CB 1.056 42.899 42.059 -0.359 0.000 1.133 179 L HN 0.759 nan 8.230 nan 0.000 0.453 180 V N 2.433 122.310 119.914 -0.063 0.000 3.130 180 V HA 0.503 4.623 4.120 -0.000 0.000 0.310 180 V C -1.277 174.836 176.094 0.031 0.000 1.158 180 V CA -1.089 61.222 62.300 0.018 0.000 1.029 180 V CB 1.505 33.380 31.823 0.087 0.000 1.057 180 V HN 0.641 nan 8.190 nan 0.000 0.436 181 Y N 1.366 121.630 120.300 -0.059 0.000 2.353 181 Y HA 0.698 5.248 4.550 -0.000 0.000 0.340 181 Y C -0.155 175.790 175.900 0.075 0.000 0.972 181 Y CA -0.724 57.374 58.100 -0.003 0.000 1.157 181 Y CB 0.825 39.270 38.460 -0.024 0.000 1.157 181 Y HN 0.919 nan 8.280 nan 0.000 0.495 182 c N 6.395 124.733 118.600 -0.436 0.000 2.330 182 c HA 0.344 4.914 4.570 -0.000 0.000 0.344 182 c C -0.017 173.714 174.090 -0.598 0.000 1.273 182 c CA -0.696 55.394 56.329 -0.399 0.000 1.879 182 c CB 0.111 42.357 42.510 -0.440 0.000 2.376 182 c HN 0.871 nan 8.230 nan 0.000 0.534 183 E N 3.330 123.365 120.200 -0.275 0.000 2.134 183 E HA 0.626 4.976 4.350 -0.000 0.000 0.278 183 E C -1.239 175.353 176.600 -0.014 0.000 0.959 183 E CA -0.280 56.045 56.400 -0.125 0.000 0.783 183 E CB 0.641 30.376 29.700 0.058 0.000 1.095 183 E HN 0.653 nan 8.360 nan 0.000 0.399 184 I N 4.674 125.214 120.570 -0.050 0.000 2.447 184 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 184 I C -0.517 175.600 176.117 0.000 0.000 1.023 184 I CA -1.026 60.248 61.300 -0.042 0.000 1.083 184 I CB 1.620 39.547 38.000 -0.122 0.000 1.245 184 I HN 0.621 nan 8.210 nan 0.000 0.434 185 D N 4.101 124.518 120.400 0.028 0.000 2.529 185 D HA 0.252 4.892 4.640 -0.000 0.000 0.273 185 D C 1.304 177.601 176.300 -0.005 0.000 1.197 185 D CA -0.628 53.388 54.000 0.026 0.000 1.070 185 D CB 0.739 41.577 40.800 0.064 0.000 1.134 185 D HN 0.525 nan 8.370 nan 0.000 0.590 186 G N -1.456 107.342 108.800 -0.004 0.000 2.625 186 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.214 186 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.214 186 G C 0.681 175.566 174.900 -0.024 0.000 1.132 186 G CA 0.183 45.275 45.100 -0.014 0.000 0.782 186 G HN 0.359 nan 8.290 nan 0.000 0.538 187 S N -0.118 115.565 115.700 -0.027 0.000 2.574 187 S HA 0.403 4.873 4.470 -0.000 0.000 0.242 187 S C 1.535 176.094 174.600 -0.069 0.000 0.982 187 S CA 0.226 58.399 58.200 -0.045 0.000 0.977 187 S CB 0.341 63.515 63.200 -0.042 0.000 0.814 187 S HN 0.976 nan 8.310 nan 0.000 0.464 188 G N 2.299 111.057 108.800 -0.070 0.000 2.179 188 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 188 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 188 G C -0.356 174.461 174.900 -0.139 0.000 1.010 188 G CA -0.170 44.872 45.100 -0.097 0.000 0.736 188 G HN 0.582 nan 8.290 nan 0.000 0.513 189 N N 0.183 118.798 118.700 -0.142 0.000 2.438 189 N HA 0.543 5.283 4.740 -0.000 0.000 0.282 189 N C 0.389 175.767 175.510 -0.221 0.000 1.037 189 N CA 0.358 53.260 53.050 -0.247 0.000 0.942 189 N CB 1.500 39.820 38.487 -0.278 0.000 1.136 189 N HN 0.369 nan 8.380 nan 0.000 0.481 190 G N 1.813 110.435 108.800 -0.296 0.000 2.788 190 G HA2 0.287 4.247 3.960 -0.000 0.000 0.327 190 G HA3 0.287 4.247 3.960 -0.000 0.000 0.327 190 G C -1.163 173.639 174.900 -0.163 0.000 1.249 190 G CA -0.574 44.403 45.100 -0.207 0.000 1.063 190 G HN 0.478 nan 8.290 nan 0.000 0.497 191 W N 1.404 122.639 121.300 -0.108 0.000 2.316 191 W HA 0.481 5.141 4.660 -0.000 0.000 0.311 191 W C 0.791 177.285 176.519 -0.042 0.000 1.217 191 W CA -0.528 56.785 57.345 -0.054 0.000 1.199 191 W CB 1.752 31.179 29.460 -0.055 0.000 1.202 191 W HN 0.358 nan 8.180 nan 0.000 0.528 192 T N 2.915 117.626 114.554 0.260 0.000 2.753 192 T HA 0.460 4.810 4.350 -0.000 0.000 0.297 192 T C -0.645 174.207 174.700 0.254 0.000 0.981 192 T CA -0.623 61.594 62.100 0.194 0.000 0.956 192 T CB -0.050 68.912 68.868 0.158 0.000 0.936 192 T HN 0.197 nan 8.240 nan 0.000 0.463 193 V N 7.655 127.723 119.914 0.257 0.000 2.530 193 V HA 0.319 4.439 4.120 -0.000 0.000 0.282 193 V C 0.779 177.050 176.094 0.295 0.000 1.048 193 V CA -0.341 62.085 62.300 0.210 0.000 0.997 193 V CB 0.152 32.167 31.823 0.321 0.000 0.987 193 V HN 0.968 nan 8.190 nan 0.000 0.477 194 F N 1.031 120.995 119.950 0.024 0.000 2.706 194 F HA 0.525 5.052 4.527 -0.000 0.000 0.313 194 F C 0.299 175.844 175.800 -0.424 0.000 1.096 194 F CA -0.238 57.700 58.000 -0.102 0.000 1.219 194 F CB 0.327 39.173 39.000 -0.256 0.000 1.051 194 F HN 0.452 nan 8.300 nan 0.000 0.568 195 Q N 1.895 121.306 119.800 -0.649 0.000 2.352 195 Q HA 0.431 4.771 4.340 -0.000 0.000 0.270 195 Q C -2.063 173.540 176.000 -0.662 0.000 1.006 195 Q CA -0.422 55.019 55.803 -0.604 0.000 0.880 195 Q CB 2.775 31.421 28.738 -0.154 0.000 1.392 195 Q HN 0.271 nan 8.270 nan 0.000 0.401 196 K N 2.127 122.129 120.400 -0.663 0.000 2.501 196 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 196 K C -1.648 174.819 176.600 -0.221 0.000 0.934 196 K CA -0.445 55.573 56.287 -0.448 0.000 0.797 196 K CB 1.256 33.453 32.500 -0.505 0.000 1.270 196 K HN 0.422 nan 8.250 nan 0.000 0.431 197 R N 4.364 124.735 120.500 -0.214 0.000 2.502 197 R HA 0.381 4.721 4.340 -0.000 0.000 0.298 197 R C -0.450 175.728 176.300 -0.203 0.000 1.018 197 R CA -0.615 55.355 56.100 -0.217 0.000 0.899 197 R CB 0.878 31.041 30.300 -0.228 0.000 1.181 197 R HN 0.645 nan 8.270 nan 0.000 0.444 198 L N -0.988 120.087 121.223 -0.247 0.000 3.316 198 L HA 0.442 4.782 4.340 -0.000 0.000 0.300 198 L C 0.518 177.231 176.870 -0.263 0.000 1.128 198 L CA 0.412 55.123 54.840 -0.215 0.000 1.111 198 L CB 0.137 42.099 42.059 -0.162 0.000 1.687 198 L HN 0.448 nan 8.230 nan 0.000 0.594 199 D N -0.950 119.183 120.400 -0.447 0.000 2.460 199 D HA 0.285 4.925 4.640 -0.000 0.000 0.263 199 D C 1.376 177.247 176.300 -0.715 0.000 1.209 199 D CA 0.453 54.209 54.000 -0.407 0.000 0.818 199 D CB 0.081 40.797 40.800 -0.140 0.000 1.239 199 D HN 0.374 nan 8.370 nan 0.000 0.530 200 G N 0.868 109.067 108.800 -1.003 0.000 2.198 200 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 200 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 200 G C 0.917 175.726 174.900 -0.152 0.000 1.042 200 G CA 0.797 45.512 45.100 -0.642 0.000 0.791 200 G HN 0.831 nan 8.290 nan 0.000 0.502 201 S N -2.321 113.325 115.700 -0.090 0.000 2.558 201 S HA 0.498 4.968 4.470 -0.000 0.000 0.217 201 S C 0.710 175.354 174.600 0.073 0.000 0.975 201 S CA 0.576 58.778 58.200 0.003 0.000 0.912 201 S CB 1.004 64.201 63.200 -0.005 0.000 0.776 201 S HN 0.825 nan 8.310 nan 0.000 0.526 202 V N 2.437 122.438 119.914 0.144 0.000 2.495 202 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 202 V C -0.891 175.369 176.094 0.276 0.000 1.031 202 V CA -0.911 61.515 62.300 0.209 0.000 0.871 202 V CB 1.713 33.703 31.823 0.278 0.000 0.988 202 V HN 0.283 nan 8.190 nan 0.000 0.432 203 D N 3.017 123.491 120.400 0.123 0.000 2.325 203 D HA 0.250 4.890 4.640 -0.000 0.000 0.251 203 D C 0.083 176.381 176.300 -0.002 0.000 1.196 203 D CA -0.023 54.041 54.000 0.105 0.000 0.866 203 D CB 0.748 41.552 40.800 0.007 0.000 1.101 203 D HN 0.338 nan 8.370 nan 0.000 0.476 204 F N 2.401 122.354 119.950 0.005 0.000 2.664 204 F HA 0.169 4.696 4.527 -0.000 0.000 0.301 204 F C 1.382 177.200 175.800 0.030 0.000 1.126 204 F CA -0.096 57.924 58.000 0.033 0.000 1.373 204 F CB -0.025 39.124 39.000 0.249 0.000 1.042 204 F HN 0.258 nan 8.300 nan 0.000 0.535 205 K N 2.102 122.544 120.400 0.071 0.000 2.265 205 K HA 0.164 4.484 4.320 -0.000 0.000 0.242 205 K C -0.307 176.316 176.600 0.038 0.000 1.137 205 K CA -0.090 56.270 56.287 0.122 0.000 1.082 205 K CB -0.095 32.451 32.500 0.077 0.000 1.731 205 K HN -0.067 nan 8.250 nan 0.000 0.392 206 K N 1.566 121.977 120.400 0.018 0.000 2.350 206 K HA 0.213 4.533 4.320 -0.000 0.000 0.241 206 K C 0.029 176.761 176.600 0.221 0.000 0.994 206 K CA -0.884 55.325 56.287 -0.130 0.000 0.839 206 K CB 1.311 33.260 32.500 -0.917 0.000 1.244 206 K HN 0.546 nan 8.250 nan 0.000 0.443 207 N N -0.915 117.871 118.700 0.143 0.000 2.385 207 N HA 0.029 4.769 4.740 -0.000 0.000 0.291 207 N C 0.902 176.543 175.510 0.217 0.000 1.298 207 N CA -0.419 52.655 53.050 0.039 0.000 0.955 207 N CB 0.130 38.580 38.487 -0.062 0.000 1.096 207 N HN 0.694 nan 8.380 nan 0.000 0.543 208 W N -0.226 121.035 121.300 -0.065 0.000 2.409 208 W HA 0.068 4.728 4.660 -0.000 0.000 0.299 208 W C 1.465 178.056 176.519 0.120 0.000 1.203 208 W CA 0.727 58.113 57.345 0.068 0.000 1.298 208 W CB -0.223 29.220 29.460 -0.028 0.000 1.127 208 W HN 0.413 nan 8.180 nan 0.000 0.528 209 I N 1.076 121.774 120.570 0.213 0.000 2.286 209 I HA -0.363 3.807 4.170 -0.000 0.000 0.248 209 I C 2.554 178.691 176.117 0.033 0.000 1.115 209 I CA 1.493 62.853 61.300 0.100 0.000 1.392 209 I CB -0.510 37.557 38.000 0.113 0.000 1.065 209 I HN 0.055 nan 8.210 nan 0.000 0.418 210 Q N -0.483 119.346 119.800 0.049 0.000 2.119 210 Q HA -0.191 4.149 4.340 -0.000 0.000 0.201 210 Q C 1.823 177.883 176.000 0.100 0.000 0.972 210 Q CA 1.431 57.257 55.803 0.037 0.000 0.847 210 Q CB -0.092 28.593 28.738 -0.087 0.000 0.903 210 Q HN 0.505 nan 8.270 nan 0.000 0.433 211 Y N 0.653 120.992 120.300 0.065 0.000 2.546 211 Y HA -0.038 4.512 4.550 -0.000 0.000 0.287 211 Y C 2.128 177.896 175.900 -0.221 0.000 1.158 211 Y CA 0.691 58.777 58.100 -0.023 0.000 1.307 211 Y CB 0.249 38.658 38.460 -0.084 0.000 1.036 211 Y HN -0.016 nan 8.280 nan 0.000 0.532 212 K N -0.138 120.170 120.400 -0.153 0.000 2.141 212 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 212 K C 1.398 177.889 176.600 -0.182 0.000 1.045 212 K CA 0.952 57.061 56.287 -0.296 0.000 0.971 212 K CB 0.281 32.631 32.500 -0.250 0.000 0.795 212 K HN 0.048 nan 8.250 nan 0.000 0.459 213 E N 0.267 120.418 120.200 -0.082 0.000 2.318 213 E HA 0.113 4.463 4.350 -0.000 0.000 0.193 213 E C 0.526 177.085 176.600 -0.069 0.000 0.998 213 E CA 0.774 57.127 56.400 -0.078 0.000 0.859 213 E CB 0.709 30.390 29.700 -0.033 0.000 0.812 213 E HN 0.506 nan 8.360 nan 0.000 0.492 214 G N 1.268 110.075 108.800 0.011 0.000 2.650 214 G HA2 0.014 3.974 3.960 -0.000 0.000 0.686 214 G HA3 0.014 3.974 3.960 -0.000 0.000 0.686 214 G C -0.693 174.215 174.900 0.013 0.000 1.205 214 G CA -0.484 44.604 45.100 -0.019 0.000 0.781 214 G HN 0.138 nan 8.290 nan 0.000 0.648 215 F N -0.861 119.067 119.950 -0.036 0.000 2.686 215 F HA 0.952 5.479 4.527 -0.000 0.000 0.311 215 F C 0.654 176.402 175.800 -0.087 0.000 1.128 215 F CA -0.276 57.642 58.000 -0.136 0.000 0.946 215 F CB 1.347 40.196 39.000 -0.251 0.000 1.336 215 F HN 2.482 nan 8.300 nan 0.000 0.457 216 G N 0.832 109.664 108.800 0.055 0.000 2.549 216 G HA2 0.239 4.199 3.960 -0.000 0.000 0.404 216 G HA3 0.239 4.199 3.960 -0.000 0.000 0.404 216 G C -2.181 172.639 174.900 -0.133 0.000 1.292 216 G CA -0.849 44.297 45.100 0.077 0.000 0.935 216 G HN 1.222 nan 8.290 nan 0.000 0.512 217 H N -1.363 117.753 119.070 0.077 0.000 2.690 217 H HA 0.723 5.279 4.556 -0.000 0.000 0.368 217 H C 0.047 175.297 175.328 -0.130 0.000 1.150 217 H CA -0.632 55.402 56.048 -0.023 0.000 1.174 217 H CB 1.666 31.426 29.762 -0.003 0.000 1.684 217 H HN 0.521 nan 8.280 nan 0.000 0.538 218 L N 2.216 123.370 121.223 -0.114 0.000 2.282 218 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 218 L C -0.236 176.580 176.870 -0.090 0.000 1.033 218 L CA -0.569 54.116 54.840 -0.258 0.000 0.807 218 L CB 1.142 43.014 42.059 -0.312 0.000 1.209 218 L HN 0.661 nan 8.230 nan 0.000 0.423 219 S N 1.532 117.180 115.700 -0.086 0.000 2.513 219 S HA 0.547 5.017 4.470 -0.000 0.000 0.299 219 S C -2.326 172.302 174.600 0.046 0.000 1.087 219 S CA -1.482 56.702 58.200 -0.027 0.000 1.012 219 S CB 2.190 65.368 63.200 -0.037 0.000 1.044 219 S HN 0.290 nan 8.310 nan 0.000 0.485 220 P HA -0.047 nan 4.420 nan 0.000 0.218 220 P C 1.196 178.639 177.300 0.239 0.000 1.148 220 P CA 1.267 64.475 63.100 0.180 0.000 0.822 220 P CB -0.248 31.510 31.700 0.095 0.000 0.784 221 T N -4.871 109.752 114.554 0.115 0.000 3.129 221 T HA 0.291 4.641 4.350 -0.000 0.000 0.251 221 T C 1.413 176.124 174.700 0.019 0.000 1.117 221 T CA 0.256 62.408 62.100 0.088 0.000 1.034 221 T CB -1.022 67.866 68.868 0.032 0.000 0.968 221 T HN 0.222 nan 8.240 nan 0.000 0.526 222 G N 2.619 111.324 108.800 -0.160 0.000 2.356 222 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.296 222 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.296 222 G C 0.369 175.130 174.900 -0.232 0.000 1.022 222 G CA 0.526 45.306 45.100 -0.533 0.000 0.961 222 G HN 1.018 nan 8.290 nan 0.000 0.510 223 T N -2.955 111.518 114.554 -0.134 0.000 3.393 223 T HA 0.591 4.941 4.350 -0.000 0.000 0.255 223 T C -0.032 174.635 174.700 -0.056 0.000 1.008 223 T CA 0.342 62.393 62.100 -0.082 0.000 1.053 223 T CB 1.425 70.262 68.868 -0.053 0.000 1.120 223 T HN 0.861 nan 8.240 nan 0.000 0.538 224 T N 0.759 115.293 114.554 -0.034 0.000 2.982 224 T HA 0.335 4.685 4.350 -0.000 0.000 0.321 224 T C -1.409 173.372 174.700 0.136 0.000 1.229 224 T CA -0.544 61.582 62.100 0.042 0.000 1.044 224 T CB 1.744 70.646 68.868 0.057 0.000 1.184 224 T HN 0.383 nan 8.240 nan 0.000 0.477 225 E N 2.958 123.241 120.200 0.139 0.000 2.331 225 E HA 0.601 4.951 4.350 -0.000 0.000 0.272 225 E C -0.635 176.169 176.600 0.340 0.000 1.036 225 E CA -0.318 56.190 56.400 0.179 0.000 0.864 225 E CB 0.911 30.737 29.700 0.210 0.000 1.035 225 E HN 0.538 nan 8.360 nan 0.000 0.408 226 F N -0.571 119.489 119.950 0.183 0.000 2.842 226 F HA 0.428 4.955 4.527 -0.000 0.000 0.319 226 F C -2.195 173.616 175.800 0.019 0.000 1.159 226 F CA -1.266 56.739 58.000 0.009 0.000 0.902 226 F CB 1.118 40.076 39.000 -0.070 0.000 1.311 226 F HN 0.507 nan 8.300 nan 0.000 0.453 227 W N 5.272 126.350 121.300 -0.370 0.000 2.499 227 W HA 0.392 5.052 4.660 -0.000 0.000 0.320 227 W C -0.295 176.141 176.519 -0.138 0.000 1.010 227 W CA -0.904 56.199 57.345 -0.403 0.000 1.267 227 W CB 2.033 30.844 29.460 -1.081 0.000 1.316 227 W HN 0.890 nan 8.180 nan 0.000 0.431 228 L N 5.241 126.304 121.223 -0.266 0.000 2.013 228 L HA 0.095 4.435 4.340 -0.000 0.000 0.212 228 L C 0.953 177.637 176.870 -0.310 0.000 1.073 228 L CA 2.914 57.659 54.840 -0.157 0.000 0.753 228 L CB -0.712 41.323 42.059 -0.039 0.000 0.890 228 L HN 0.680 nan 8.230 nan 0.000 0.432 229 G N -1.721 106.767 108.800 -0.519 0.000 3.162 229 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.599 229 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.599 229 G C 0.130 174.800 174.900 -0.385 0.000 1.335 229 G CA -0.040 44.916 45.100 -0.241 0.000 1.091 229 G HN 0.297 nan 8.290 nan 0.000 0.570 230 N N 0.194 118.658 118.700 -0.393 0.000 2.132 230 N HA -0.245 4.495 4.740 -0.000 0.000 0.191 230 N C 1.926 176.924 175.510 -0.853 0.000 1.015 230 N CA 1.654 54.194 53.050 -0.850 0.000 0.864 230 N CB 0.088 37.583 38.487 -1.654 0.000 1.006 230 N HN 0.620 nan 8.380 nan 0.000 0.430 231 E N 1.599 121.420 120.200 -0.633 0.000 2.047 231 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 231 E C 1.602 178.060 176.600 -0.237 0.000 0.987 231 E CA 1.414 57.657 56.400 -0.262 0.000 0.799 231 E CB 0.110 29.721 29.700 -0.148 0.000 0.752 231 E HN 0.206 nan 8.360 nan 0.000 0.449 232 K N 0.061 120.215 120.400 -0.409 0.000 1.991 232 K HA -0.104 4.216 4.320 -0.000 0.000 0.212 232 K C 2.245 178.701 176.600 -0.240 0.000 1.049 232 K CA 1.882 57.874 56.287 -0.492 0.000 0.932 232 K CB -0.389 31.683 32.500 -0.714 0.000 0.717 232 K HN 0.174 nan 8.250 nan 0.000 0.441 233 I N 0.525 120.910 120.570 -0.310 0.000 2.194 233 I HA -0.347 3.823 4.170 -0.000 0.000 0.246 233 I C 2.584 178.601 176.117 -0.166 0.000 1.093 233 I CA 1.629 62.743 61.300 -0.310 0.000 1.355 233 I CB -0.548 37.107 38.000 -0.575 0.000 1.046 233 I HN 0.310 nan 8.210 nan 0.000 0.413 234 H N 1.591 120.534 119.070 -0.212 0.000 2.319 234 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 234 H C 2.085 177.375 175.328 -0.063 0.000 1.092 234 H CA 1.857 57.851 56.048 -0.091 0.000 1.302 234 H CB -0.385 29.396 29.762 0.031 0.000 1.373 234 H HN 0.212 nan 8.280 nan 0.000 0.497 235 L N -0.320 120.731 121.223 -0.287 0.000 2.017 235 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 235 L C 2.610 179.379 176.870 -0.168 0.000 1.073 235 L CA 1.519 56.202 54.840 -0.262 0.000 0.745 235 L CB -0.405 41.626 42.059 -0.048 0.000 0.894 235 L HN 0.306 nan 8.230 nan 0.000 0.432 236 I N -0.442 120.058 120.570 -0.117 0.000 2.493 236 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 236 I C 2.396 178.222 176.117 -0.485 0.000 1.160 236 I CA 1.410 62.597 61.300 -0.187 0.000 1.445 236 I CB -0.262 37.660 38.000 -0.130 0.000 1.086 236 I HN 0.311 nan 8.210 nan 0.000 0.433 237 S N -1.219 114.254 115.700 -0.378 0.000 2.517 237 S HA 0.016 4.486 4.470 -0.000 0.000 0.214 237 S C 1.353 175.883 174.600 -0.118 0.000 0.991 237 S CA 0.361 58.358 58.200 -0.338 0.000 0.906 237 S CB -0.396 62.748 63.200 -0.093 0.000 0.789 237 S HN 0.470 nan 8.310 nan 0.000 0.513 238 T N -0.356 114.108 114.554 -0.151 0.000 3.308 238 T HA 0.353 4.703 4.350 -0.000 0.000 0.270 238 T C -0.176 174.488 174.700 -0.060 0.000 0.992 238 T CA -0.599 61.448 62.100 -0.088 0.000 0.931 238 T CB -0.200 68.582 68.868 -0.143 0.000 1.142 238 T HN 0.273 nan 8.240 nan 0.000 0.525 239 Q N 1.760 121.558 119.800 -0.004 0.000 2.304 239 Q HA 0.291 4.631 4.340 -0.000 0.000 0.260 239 Q C -0.081 175.950 176.000 0.053 0.000 0.965 239 Q CA -0.352 55.470 55.803 0.032 0.000 0.898 239 Q CB 0.711 29.505 28.738 0.093 0.000 1.196 239 Q HN 0.435 nan 8.270 nan 0.000 0.402 240 S N 2.526 118.246 115.700 0.033 0.000 3.959 240 S HA -0.067 4.403 4.470 -0.000 0.000 0.473 240 S C 0.401 175.027 174.600 0.044 0.000 1.041 240 S CA 0.477 58.697 58.200 0.033 0.000 1.364 240 S CB -0.618 62.597 63.200 0.025 0.000 0.851 240 S HN 0.832 nan 8.310 nan 0.000 0.543 241 A N 3.910 126.759 122.820 0.047 0.000 2.203 241 A HA -0.186 4.134 4.320 -0.000 0.000 0.279 241 A C 0.220 177.840 177.584 0.059 0.000 1.396 241 A CA 0.642 52.709 52.037 0.049 0.000 0.747 241 A CB -1.681 17.340 19.000 0.035 0.000 1.151 241 A HN 0.847 nan 8.150 nan 0.000 0.345 242 I N 2.332 122.957 120.570 0.092 0.000 2.714 242 I HA 0.193 4.363 4.170 -0.000 0.000 0.274 242 I C -2.213 173.988 176.117 0.141 0.000 1.261 242 I CA -1.669 59.687 61.300 0.094 0.000 1.008 242 I CB 1.667 39.738 38.000 0.119 0.000 1.289 242 I HN 0.325 nan 8.210 nan 0.000 0.529 243 P HA -0.043 nan 4.420 nan 0.000 0.260 243 P C -1.079 176.310 177.300 0.148 0.000 1.172 243 P CA 0.717 63.893 63.100 0.127 0.000 0.760 243 P CB 0.583 32.317 31.700 0.056 0.000 0.773 244 Y N 1.767 122.159 120.300 0.155 0.000 2.545 244 Y HA 0.604 5.154 4.550 -0.000 0.000 0.324 244 Y C 0.579 176.644 175.900 0.274 0.000 1.220 244 Y CA -0.356 57.868 58.100 0.208 0.000 1.290 244 Y CB 1.768 40.375 38.460 0.245 0.000 1.355 244 Y HN 0.505 nan 8.280 nan 0.000 0.516 245 A N 1.473 124.551 122.820 0.431 0.000 2.486 245 A HA 0.643 4.963 4.320 -0.000 0.000 0.300 245 A C -2.280 175.476 177.584 0.286 0.000 1.048 245 A CA -0.615 51.645 52.037 0.371 0.000 0.696 245 A CB 1.346 20.541 19.000 0.326 0.000 1.278 245 A HN 0.592 nan 8.150 nan 0.000 0.405 246 L N 1.357 122.694 121.223 0.189 0.000 2.317 246 L HA 0.850 5.190 4.340 -0.000 0.000 0.281 246 L C -0.050 176.884 176.870 0.107 0.000 1.024 246 L CA -0.296 54.521 54.840 -0.037 0.000 0.810 246 L CB 1.417 43.299 42.059 -0.295 0.000 1.240 246 L HN 0.768 nan 8.230 nan 0.000 0.427 247 R N 4.069 124.565 120.500 -0.007 0.000 2.480 247 R HA 0.749 5.089 4.340 -0.000 0.000 0.306 247 R C -1.955 174.166 176.300 -0.299 0.000 0.958 247 R CA -0.633 55.376 56.100 -0.151 0.000 0.861 247 R CB 1.737 31.803 30.300 -0.390 0.000 1.171 247 R HN 0.594 nan 8.270 nan 0.000 0.445 248 V N 4.067 123.801 119.914 -0.300 0.000 2.483 248 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 248 V C -0.435 175.349 176.094 -0.517 0.000 1.035 248 V CA -0.527 61.506 62.300 -0.445 0.000 0.896 248 V CB 1.767 33.222 31.823 -0.614 0.000 0.986 248 V HN 0.833 nan 8.190 nan 0.000 0.447 249 E N 4.759 124.653 120.200 -0.510 0.000 2.234 249 E HA 0.574 4.924 4.350 -0.000 0.000 0.266 249 E C -1.624 174.688 176.600 -0.480 0.000 0.877 249 E CA -0.771 55.336 56.400 -0.487 0.000 0.758 249 E CB 2.258 31.709 29.700 -0.414 0.000 1.170 249 E HN 0.278 nan 8.360 nan 0.000 0.415 250 L N 1.835 122.735 121.223 -0.538 0.000 2.354 250 L HA 0.506 4.846 4.340 -0.000 0.000 0.269 250 L C -0.262 176.422 176.870 -0.309 0.000 1.005 250 L CA -0.494 54.082 54.840 -0.440 0.000 0.819 250 L CB 1.600 43.340 42.059 -0.531 0.000 1.311 250 L HN 0.683 nan 8.230 nan 0.000 0.423 251 E N 1.352 121.468 120.200 -0.141 0.000 2.283 251 E HA 0.254 4.604 4.350 -0.000 0.000 0.258 251 E C -1.136 175.462 176.600 -0.003 0.000 0.893 251 E CA -0.552 55.820 56.400 -0.047 0.000 0.798 251 E CB 1.615 31.234 29.700 -0.136 0.000 1.242 251 E HN 0.730 nan 8.360 nan 0.000 0.414 252 D N 1.777 122.322 120.400 0.241 0.000 2.372 252 D HA -0.056 4.584 4.640 -0.000 0.000 0.243 252 D C 0.288 176.610 176.300 0.037 0.000 1.297 252 D CA -0.107 54.009 54.000 0.194 0.000 0.958 252 D CB 0.394 41.392 40.800 0.330 0.000 1.114 252 D HN 0.466 nan 8.370 nan 0.000 0.496 253 W N -1.174 120.237 121.300 0.185 0.000 3.377 253 W HA 0.235 4.895 4.660 -0.000 0.000 0.277 253 W C 0.741 177.330 176.519 0.117 0.000 1.311 253 W CA -0.357 57.069 57.345 0.134 0.000 1.703 253 W CB -0.226 29.320 29.460 0.144 0.000 1.095 253 W HN 0.264 nan 8.180 nan 0.000 0.715 254 N N -0.824 118.037 118.700 0.267 0.000 2.171 254 N HA 0.157 4.897 4.740 -0.000 0.000 0.212 254 N C 1.551 177.133 175.510 0.120 0.000 1.184 254 N CA 0.927 54.081 53.050 0.172 0.000 0.888 254 N CB 1.211 39.776 38.487 0.129 0.000 1.038 254 N HN 0.187 nan 8.380 nan 0.000 0.517 255 G N 1.132 109.998 108.800 0.110 0.000 2.259 255 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 255 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 255 G C 0.301 175.258 174.900 0.096 0.000 1.001 255 G CA -0.435 44.711 45.100 0.076 0.000 0.627 255 G HN 0.263 nan 8.290 nan 0.000 0.501 256 R N 1.686 122.279 120.500 0.156 0.000 2.543 256 R HA 0.533 4.873 4.340 -0.000 0.000 0.277 256 R C 0.690 177.170 176.300 0.301 0.000 1.074 256 R CA 1.058 57.293 56.100 0.224 0.000 1.076 256 R CB 0.673 31.142 30.300 0.282 0.000 0.993 256 R HN 0.455 nan 8.270 nan 0.000 0.459 257 T N -1.184 113.464 114.554 0.156 0.000 2.907 257 T HA 0.689 5.039 4.350 -0.000 0.000 0.292 257 T C -0.406 174.155 174.700 -0.233 0.000 1.043 257 T CA -0.810 61.253 62.100 -0.063 0.000 1.003 257 T CB 1.868 70.664 68.868 -0.120 0.000 1.084 257 T HN 0.585 nan 8.240 nan 0.000 0.483 258 S N 0.505 115.837 115.700 -0.614 0.000 2.720 258 S HA 0.948 5.418 4.470 -0.000 0.000 0.287 258 S C -0.522 173.724 174.600 -0.589 0.000 1.168 258 S CA -0.464 57.341 58.200 -0.659 0.000 0.832 258 S CB 1.467 63.924 63.200 -1.238 0.000 1.166 258 S HN 1.601 nan 8.310 nan 0.000 0.493 259 T N -2.924 111.355 114.554 -0.459 0.000 2.843 259 T HA 0.848 5.198 4.350 -0.000 0.000 0.302 259 T C -1.216 173.323 174.700 -0.268 0.000 1.232 259 T CA -0.581 61.282 62.100 -0.395 0.000 1.009 259 T CB 1.251 69.935 68.868 -0.307 0.000 1.254 259 T HN 1.947 nan 8.240 nan 0.000 0.504 260 A N 1.584 124.265 122.820 -0.231 0.000 2.442 260 A HA 0.662 4.982 4.320 -0.000 0.000 0.284 260 A C -1.496 176.025 177.584 -0.106 0.000 1.058 260 A CA -0.796 51.233 52.037 -0.013 0.000 0.738 260 A CB 1.074 20.202 19.000 0.213 0.000 1.242 260 A HN 0.776 nan 8.150 nan 0.000 0.421 261 D N 0.987 121.207 120.400 -0.300 0.000 2.163 261 D HA 0.554 5.194 4.640 -0.000 0.000 0.248 261 D C -1.279 174.693 176.300 -0.547 0.000 1.035 261 D CA 0.496 54.337 54.000 -0.265 0.000 0.872 261 D CB 1.314 42.004 40.800 -0.184 0.000 1.183 261 D HN 0.437 nan 8.370 nan 0.000 0.445 262 Y N 0.209 120.498 120.300 -0.018 0.000 2.338 262 Y HA 0.485 5.035 4.550 -0.000 0.000 0.333 262 Y C 0.392 176.290 175.900 -0.003 0.000 0.968 262 Y CA -1.029 57.037 58.100 -0.057 0.000 1.123 262 Y CB 1.741 40.176 38.460 -0.042 0.000 1.165 262 Y HN 0.384 nan 8.280 nan 0.000 0.452 263 A N 2.986 125.718 122.820 -0.145 0.000 2.322 263 A HA 0.575 4.895 4.320 -0.000 0.000 0.269 263 A C 0.260 177.738 177.584 -0.176 0.000 1.094 263 A CA -0.502 51.334 52.037 -0.336 0.000 0.807 263 A CB 0.103 18.395 19.000 -1.181 0.000 1.047 263 A HN 0.901 nan 8.150 nan 0.000 0.487 264 M N 0.166 119.660 119.600 -0.177 0.000 2.249 264 M HA -0.160 4.320 4.480 -0.000 0.000 0.198 264 M C -0.399 176.015 176.300 0.191 0.000 0.394 264 M CA 0.336 55.630 55.300 -0.009 0.000 0.427 264 M CB -2.226 30.327 32.600 -0.080 0.000 1.307 264 M HN 0.651 nan 8.290 nan 0.000 0.924 265 F N 1.415 121.461 119.950 0.160 0.000 2.459 265 F HA 0.525 5.052 4.527 -0.000 0.000 0.346 265 F C 0.694 176.566 175.800 0.120 0.000 1.128 265 F CA 0.576 58.688 58.000 0.187 0.000 1.268 265 F CB 0.502 39.648 39.000 0.244 0.000 1.161 265 F HN 0.222 nan 8.300 nan 0.000 0.583 266 K N 3.477 123.430 120.400 -0.746 0.000 2.597 266 K HA 0.565 4.885 4.320 -0.000 0.000 0.282 266 K C -1.989 174.174 176.600 -0.729 0.000 0.975 266 K CA -0.972 54.998 56.287 -0.527 0.000 0.867 266 K CB 2.511 34.894 32.500 -0.195 0.000 1.465 266 K HN 0.360 nan 8.250 nan 0.000 0.417 267 V N 1.481 121.191 119.914 -0.341 0.000 2.524 267 V HA 0.367 4.487 4.120 -0.000 0.000 0.297 267 V C 0.440 176.599 176.094 0.110 0.000 1.035 267 V CA -0.758 61.453 62.300 -0.148 0.000 0.867 267 V CB 1.627 33.409 31.823 -0.069 0.000 1.004 267 V HN 0.962 nan 8.190 nan 0.000 0.426 268 G N 6.022 114.843 108.800 0.035 0.000 2.712 268 G HA2 0.402 4.362 3.960 -0.000 0.000 0.258 268 G HA3 0.402 4.362 3.960 -0.000 0.000 0.258 268 G C -2.404 172.238 174.900 -0.430 0.000 1.241 268 G CA -0.702 44.360 45.100 -0.064 0.000 0.923 268 G HN 0.538 nan 8.290 nan 0.000 0.548 269 P HA 0.134 nan 4.420 nan 0.000 0.276 269 P C 0.390 177.293 177.300 -0.662 0.000 1.252 269 P CA -0.288 62.299 63.100 -0.855 0.000 0.802 269 P CB 1.555 32.998 31.700 -0.428 0.000 1.035 270 E N 1.262 120.986 120.200 -0.794 0.000 2.219 270 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 270 E C 1.832 178.202 176.600 -0.383 0.000 0.998 270 E CA 1.579 57.389 56.400 -0.983 0.000 0.818 270 E CB -0.511 28.956 29.700 -0.388 0.000 0.741 270 E HN 0.470 nan 8.360 nan 0.000 0.477 271 A N 0.921 123.590 122.820 -0.251 0.000 1.908 271 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 271 A C 1.855 179.365 177.584 -0.124 0.000 1.181 271 A CA 1.934 53.888 52.037 -0.139 0.000 0.627 271 A CB -0.338 18.603 19.000 -0.098 0.000 0.818 271 A HN 0.353 nan 8.150 nan 0.000 0.445 272 D N -1.369 118.944 120.400 -0.145 0.000 2.491 272 D HA 0.158 4.798 4.640 -0.000 0.000 0.228 272 D C -0.203 176.070 176.300 -0.046 0.000 1.183 272 D CA -0.085 53.865 54.000 -0.083 0.000 0.827 272 D CB -0.115 40.645 40.800 -0.066 0.000 0.989 272 D HN 0.086 nan 8.370 nan 0.000 0.494 273 K N 0.377 120.735 120.400 -0.070 0.000 3.117 273 K HA -0.253 4.067 4.320 -0.000 0.000 0.269 273 K C -0.546 176.194 176.600 0.233 0.000 1.098 273 K CA 0.436 56.805 56.287 0.137 0.000 0.785 273 K CB -2.816 29.810 32.500 0.210 0.000 1.242 273 K HN 0.473 nan 8.250 nan 0.000 0.491 274 Y N -1.554 118.828 120.300 0.138 0.000 3.108 274 Y HA -0.306 4.244 4.550 -0.000 0.000 0.208 274 Y C 1.024 177.100 175.900 0.292 0.000 1.245 274 Y CA 1.143 59.302 58.100 0.098 0.000 1.171 274 Y CB -1.787 36.666 38.460 -0.012 0.000 1.331 274 Y HN 0.339 nan 8.280 nan 0.000 0.534 275 R N 1.017 121.671 120.500 0.257 0.000 2.522 275 R HA 0.269 4.609 4.340 -0.000 0.000 0.284 275 R C 0.046 176.319 176.300 -0.045 0.000 1.032 275 R CA -0.455 55.750 56.100 0.174 0.000 1.049 275 R CB 0.350 30.677 30.300 0.045 0.000 0.956 275 R HN 0.380 nan 8.270 nan 0.000 0.422 276 L N 4.316 125.337 121.223 -0.336 0.000 2.326 276 L HA 0.347 4.687 4.340 -0.000 0.000 0.278 276 L C -0.604 175.973 176.870 -0.489 0.000 1.092 276 L CA 0.444 54.816 54.840 -0.779 0.000 0.810 276 L CB 1.566 42.677 42.059 -1.580 0.000 1.153 276 L HN 0.881 nan 8.230 nan 0.000 0.439 277 T N 1.732 116.022 114.554 -0.440 0.000 2.982 277 T HA 0.642 4.992 4.350 -0.000 0.000 0.321 277 T C -1.129 173.478 174.700 -0.155 0.000 1.229 277 T CA -0.610 61.301 62.100 -0.316 0.000 1.044 277 T CB 1.226 69.958 68.868 -0.226 0.000 1.184 277 T HN 0.657 nan 8.240 nan 0.000 0.477 278 Y N 0.157 120.437 120.300 -0.033 0.000 2.571 278 Y HA 0.855 5.405 4.550 -0.000 0.000 0.341 278 Y C 0.782 176.735 175.900 0.087 0.000 1.076 278 Y CA -1.097 57.042 58.100 0.066 0.000 1.029 278 Y CB 1.015 39.619 38.460 0.239 0.000 1.308 278 Y HN 0.755 nan 8.280 nan 0.000 0.461 279 A N 1.882 124.848 122.820 0.242 0.000 1.897 279 A HA 0.255 4.575 4.320 -0.000 0.000 0.215 279 A C -0.159 177.726 177.584 0.502 0.000 1.181 279 A CA 2.079 54.265 52.037 0.248 0.000 0.620 279 A CB -0.682 18.438 19.000 0.200 0.000 0.821 279 A HN 1.129 nan 8.150 nan 0.000 0.443 280 Y N -5.707 114.886 120.300 0.489 0.000 2.702 280 Y HA 0.547 5.097 4.550 -0.000 0.000 0.336 280 Y C -0.937 175.182 175.900 0.366 0.000 1.203 280 Y CA -2.474 55.910 58.100 0.473 0.000 1.072 280 Y CB 0.121 38.732 38.460 0.252 0.000 1.327 280 Y HN 0.072 nan 8.280 nan 0.000 0.456 281 F N 2.931 123.067 119.950 0.310 0.000 2.471 281 F HA 0.636 5.163 4.527 -0.000 0.000 0.365 281 F C 0.945 176.789 175.800 0.074 0.000 1.095 281 F CA -0.125 57.821 58.000 -0.089 0.000 1.174 281 F CB 1.124 40.110 39.000 -0.023 0.000 1.105 281 F HN 0.846 nan 8.300 nan 0.000 0.535 282 A N 4.519 126.992 122.820 -0.578 0.000 1.873 282 A HA 0.454 4.774 4.320 -0.000 0.000 0.215 282 A C 1.225 178.399 177.584 -0.684 0.000 1.186 282 A CA 1.216 53.043 52.037 -0.350 0.000 0.616 282 A CB -1.095 17.771 19.000 -0.222 0.000 0.823 282 A HN 1.506 nan 8.150 nan 0.000 0.442 283 G N -4.293 103.611 108.800 -1.493 0.000 2.361 283 G HA2 0.564 4.524 3.960 -0.000 0.000 0.305 283 G HA3 0.564 4.524 3.960 -0.000 0.000 0.305 283 G C -0.284 174.247 174.900 -0.615 0.000 1.367 283 G CA -0.063 44.370 45.100 -1.112 0.000 0.951 283 G HN 2.035 nan 8.290 nan 0.000 0.615 284 G N -0.406 108.338 108.800 -0.094 0.000 2.249 284 G HA2 0.526 4.486 3.960 -0.000 0.000 0.252 284 G HA3 0.526 4.486 3.960 -0.000 0.000 0.252 284 G C -0.101 174.871 174.900 0.119 0.000 1.697 284 G CA 0.598 45.705 45.100 0.012 0.000 0.916 284 G HN 1.649 nan 8.290 nan 0.000 0.725 285 D N 0.303 120.718 120.400 0.026 0.000 2.403 285 D HA 0.267 4.907 4.640 -0.000 0.000 0.260 285 D C 1.311 177.618 176.300 0.011 0.000 1.243 285 D CA 0.669 54.703 54.000 0.058 0.000 0.918 285 D CB 0.355 41.181 40.800 0.044 0.000 0.939 285 D HN 0.859 nan 8.370 nan 0.000 0.507 286 A N -0.576 122.238 122.820 -0.010 0.000 2.456 286 A HA 0.595 4.915 4.320 -0.000 0.000 0.237 286 A C 1.098 178.850 177.584 0.280 0.000 1.217 286 A CA 0.334 52.295 52.037 -0.127 0.000 0.962 286 A CB 0.334 19.044 19.000 -0.483 0.000 1.079 286 A HN 0.661 nan 8.150 nan 0.000 0.536 287 G N 0.009 108.971 108.800 0.270 0.000 2.721 287 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.686 287 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.686 287 G C -0.653 174.241 174.900 -0.010 0.000 1.236 287 G CA -0.091 45.097 45.100 0.147 0.000 0.786 287 G HN 0.349 nan 8.290 nan 0.000 0.616 288 D N 1.469 121.526 120.400 -0.573 0.000 2.688 288 D HA 0.501 5.141 4.640 -0.000 0.000 0.228 288 D C 1.696 177.836 176.300 -0.267 0.000 1.116 288 D CA 0.835 54.365 54.000 -0.782 0.000 1.023 288 D CB 0.053 40.056 40.800 -1.327 0.000 1.100 288 D HN 0.930 nan 8.370 nan 0.000 0.487 289 A N 2.215 124.783 122.820 -0.421 0.000 2.024 289 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 289 A C 1.641 179.139 177.584 -0.142 0.000 1.164 289 A CA 0.706 52.327 52.037 -0.693 0.000 0.643 289 A CB -0.624 17.184 19.000 -1.986 0.000 0.806 289 A HN 0.473 nan 8.150 nan 0.000 0.451 290 F N 0.017 119.908 119.950 -0.098 0.000 2.451 290 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 290 F C 1.780 177.753 175.800 0.288 0.000 1.101 290 F CA 0.944 59.065 58.000 0.202 0.000 1.436 290 F CB -0.774 38.305 39.000 0.132 0.000 1.074 290 F HN 0.376 nan 8.300 nan 0.000 0.553 291 D N -0.479 120.149 120.400 0.380 0.000 2.347 291 D HA 0.230 4.870 4.640 -0.000 0.000 0.215 291 D C 0.893 177.303 176.300 0.182 0.000 0.976 291 D CA 1.080 55.248 54.000 0.280 0.000 0.884 291 D CB 0.154 41.068 40.800 0.190 0.000 0.915 291 D HN 0.274 nan 8.370 nan 0.000 0.526 292 G N -1.006 107.902 108.800 0.180 0.000 2.650 292 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.686 292 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.686 292 G C -1.057 173.955 174.900 0.186 0.000 1.205 292 G CA -0.568 44.619 45.100 0.144 0.000 0.781 292 G HN 0.118 nan 8.290 nan 0.000 0.648 293 F N 0.491 120.395 119.950 -0.077 0.000 2.611 293 F HA 0.731 5.258 4.527 -0.000 0.000 0.324 293 F C -0.147 175.534 175.800 -0.198 0.000 1.061 293 F CA -1.242 56.610 58.000 -0.246 0.000 0.954 293 F CB 2.517 41.157 39.000 -0.599 0.000 1.301 293 F HN 0.501 nan 8.300 nan 0.000 0.482 294 D N 2.242 122.108 120.400 -0.891 0.000 2.551 294 D HA 0.208 4.848 4.640 -0.000 0.000 0.294 294 D C 0.459 176.397 176.300 -0.603 0.000 1.201 294 D CA -0.060 53.613 54.000 -0.545 0.000 0.941 294 D CB -0.446 40.093 40.800 -0.435 0.000 0.995 294 D HN 0.294 nan 8.370 nan 0.000 0.502 295 F N 1.344 121.179 119.950 -0.193 0.000 2.411 295 F HA 0.039 4.566 4.527 -0.000 0.000 0.299 295 F C 2.433 178.208 175.800 -0.041 0.000 1.077 295 F CA 1.419 59.408 58.000 -0.018 0.000 1.439 295 F CB -0.048 39.014 39.000 0.103 0.000 1.085 295 F HN 0.546 nan 8.300 nan 0.000 0.564 296 G N -0.699 108.141 108.800 0.067 0.000 2.241 296 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.244 296 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.244 296 G C 1.015 175.963 174.900 0.081 0.000 0.998 296 G CA 0.399 45.524 45.100 0.042 0.000 0.621 296 G HN 0.318 nan 8.290 nan 0.000 0.519 297 D N 0.782 121.262 120.400 0.132 0.000 2.218 297 D HA 0.140 4.780 4.640 -0.000 0.000 0.204 297 D C 0.822 177.181 176.300 0.099 0.000 0.976 297 D CA 1.680 55.745 54.000 0.110 0.000 0.853 297 D CB 0.225 41.090 40.800 0.109 0.000 0.939 297 D HN 0.650 nan 8.370 nan 0.000 0.481 298 D N -2.604 117.860 120.400 0.107 0.000 2.602 298 D HA 0.218 4.858 4.640 -0.000 0.000 0.236 298 D C -2.362 173.976 176.300 0.063 0.000 1.209 298 D CA -1.564 52.500 54.000 0.106 0.000 0.831 298 D CB 2.385 43.292 40.800 0.178 0.000 1.478 298 D HN -0.361 nan 8.370 nan 0.000 0.438 299 P HA 0.199 nan 4.420 nan 0.000 0.249 299 P C -0.244 177.024 177.300 -0.054 0.000 1.241 299 P CA 0.340 63.436 63.100 -0.006 0.000 0.781 299 P CB 0.448 32.146 31.700 -0.003 0.000 1.088 300 S N -1.613 114.052 115.700 -0.058 0.000 2.787 300 S HA 0.047 4.517 4.470 -0.000 0.000 0.255 300 S C 1.038 175.489 174.600 -0.249 0.000 1.051 300 S CA -0.270 57.772 58.200 -0.264 0.000 1.124 300 S CB -0.066 62.806 63.200 -0.547 0.000 1.104 300 S HN 0.097 nan 8.310 nan 0.000 0.623 301 D N 2.839 123.242 120.400 0.005 0.000 2.154 301 D HA -0.205 4.435 4.640 -0.000 0.000 0.190 301 D C 1.845 178.192 176.300 0.079 0.000 1.003 301 D CA 1.438 55.518 54.000 0.133 0.000 0.849 301 D CB -0.069 40.835 40.800 0.174 0.000 0.942 301 D HN 0.197 nan 8.370 nan 0.000 0.446 302 K N 0.140 120.542 120.400 0.003 0.000 2.074 302 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 302 K C 1.940 178.554 176.600 0.023 0.000 1.048 302 K CA 0.813 57.109 56.287 0.015 0.000 0.926 302 K CB -0.745 31.750 32.500 -0.008 0.000 0.713 302 K HN 0.133 nan 8.250 nan 0.000 0.444 303 F N -0.584 119.219 119.950 -0.244 0.000 2.325 303 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 303 F C 1.043 176.714 175.800 -0.214 0.000 1.090 303 F CA 0.890 58.704 58.000 -0.310 0.000 1.392 303 F CB 0.086 38.768 39.000 -0.530 0.000 1.053 303 F HN -0.026 nan 8.300 nan 0.000 0.521 304 F N -0.629 119.305 119.950 -0.027 0.000 2.746 304 F HA 0.151 4.678 4.527 -0.000 0.000 0.297 304 F C 2.075 177.789 175.800 -0.144 0.000 1.113 304 F CA 0.777 58.699 58.000 -0.131 0.000 1.367 304 F CB -1.175 37.817 39.000 -0.013 0.000 1.111 304 F HN -0.023 nan 8.300 nan 0.000 0.590 305 T N -3.098 111.496 114.554 0.066 0.000 3.174 305 T HA 0.210 4.560 4.350 -0.000 0.000 0.269 305 T C 0.657 175.271 174.700 -0.144 0.000 1.017 305 T CA -0.052 62.058 62.100 0.016 0.000 0.899 305 T CB -0.614 68.417 68.868 0.273 0.000 1.077 305 T HN 0.062 nan 8.240 nan 0.000 0.552 306 S N 0.534 116.135 115.700 -0.164 0.000 2.614 306 S HA 0.383 4.853 4.470 -0.000 0.000 0.265 306 S C 0.267 174.688 174.600 -0.298 0.000 1.303 306 S CA -0.356 57.781 58.200 -0.105 0.000 1.000 306 S CB 0.850 64.013 63.200 -0.063 0.000 0.935 306 S HN 0.485 nan 8.310 nan 0.000 0.551 307 H N -0.502 118.589 119.070 0.035 0.000 3.457 307 H HA 0.343 4.899 4.556 -0.000 0.000 0.255 307 H C 0.133 175.323 175.328 -0.230 0.000 1.082 307 H CA -0.258 55.725 56.048 -0.107 0.000 1.189 307 H CB 0.096 29.679 29.762 -0.298 0.000 1.511 307 H HN 0.710 nan 8.280 nan 0.000 0.527 308 N N 0.479 119.140 118.700 -0.066 0.000 2.468 308 N HA 0.198 4.938 4.740 -0.000 0.000 0.265 308 N C 1.095 176.466 175.510 -0.232 0.000 1.199 308 N CA 1.193 54.072 53.050 -0.285 0.000 0.928 308 N CB 0.350 38.505 38.487 -0.554 0.000 1.059 308 N HN 0.533 nan 8.380 nan 0.000 0.467 309 G N 2.757 111.410 108.800 -0.245 0.000 2.234 309 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.235 309 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.235 309 G C 0.160 175.014 174.900 -0.075 0.000 0.997 309 G CA -0.173 44.835 45.100 -0.152 0.000 0.623 309 G HN 0.477 nan 8.290 nan 0.000 0.514 310 M N 1.258 120.829 119.600 -0.048 0.000 2.245 310 M HA 0.333 4.813 4.480 -0.000 0.000 0.330 310 M C 1.008 177.416 176.300 0.179 0.000 1.098 310 M CA 0.336 55.672 55.300 0.061 0.000 1.172 310 M CB 0.110 32.782 32.600 0.120 0.000 1.467 310 M HN 0.391 nan 8.290 nan 0.000 0.454 311 Q N 0.200 120.122 119.800 0.205 0.000 2.185 311 Q HA 0.438 4.778 4.340 -0.000 0.000 0.225 311 Q C -1.029 175.208 176.000 0.396 0.000 0.983 311 Q CA -0.620 55.363 55.803 0.299 0.000 0.950 311 Q CB 1.023 29.865 28.738 0.173 0.000 1.176 311 Q HN 0.486 nan 8.270 nan 0.000 0.510 312 F N 0.300 120.400 119.950 0.250 0.000 2.384 312 F HA 0.269 4.796 4.527 -0.000 0.000 0.338 312 F C -0.369 175.534 175.800 0.172 0.000 1.103 312 F CA 0.143 58.127 58.000 -0.027 0.000 1.157 312 F CB 1.187 40.105 39.000 -0.137 0.000 1.167 312 F HN 0.250 nan 8.300 nan 0.000 0.529 313 S N 1.921 117.268 115.700 -0.589 0.000 2.541 313 S HA 0.689 5.159 4.470 -0.000 0.000 0.280 313 S C -0.799 173.580 174.600 -0.369 0.000 1.112 313 S CA -0.711 57.341 58.200 -0.246 0.000 0.925 313 S CB 1.875 64.970 63.200 -0.175 0.000 1.067 313 S HN 0.779 nan 8.310 nan 0.000 0.479 314 T N -0.723 113.793 114.554 -0.064 0.000 2.896 314 T HA 0.456 4.806 4.350 -0.000 0.000 0.297 314 T C 1.232 175.917 174.700 -0.026 0.000 1.108 314 T CA -1.069 61.006 62.100 -0.042 0.000 1.004 314 T CB 0.880 69.817 68.868 0.116 0.000 1.159 314 T HN 0.864 nan 8.240 nan 0.000 0.499 315 W N 2.222 123.539 121.300 0.028 0.000 2.313 315 W HA -0.178 4.482 4.660 -0.000 0.000 0.293 315 W C 0.248 176.773 176.519 0.010 0.000 1.216 315 W CA 1.944 59.297 57.345 0.013 0.000 1.223 315 W CB -0.736 28.737 29.460 0.023 0.000 1.138 315 W HN 0.765 nan 8.180 nan 0.000 0.535 316 D N -0.173 119.730 120.400 -0.827 0.000 2.388 316 D HA 0.054 4.694 4.640 -0.000 0.000 0.221 316 D C -0.614 175.416 176.300 -0.450 0.000 1.133 316 D CA -0.200 53.296 54.000 -0.840 0.000 0.831 316 D CB -1.015 38.847 40.800 -1.562 0.000 0.962 316 D HN 0.275 nan 8.370 nan 0.000 0.502 317 N N 0.558 119.066 118.700 -0.320 0.000 2.824 317 N HA 0.016 4.756 4.740 -0.000 0.000 0.224 317 N C -1.796 173.563 175.510 -0.250 0.000 1.418 317 N CA -0.350 52.464 53.050 -0.393 0.000 0.743 317 N CB 0.722 38.781 38.487 -0.713 0.000 1.395 317 N HN -0.086 nan 8.380 nan 0.000 0.548 318 D N 1.044 121.340 120.400 -0.174 0.000 2.339 318 D HA 0.162 4.802 4.640 -0.000 0.000 0.256 318 D C -0.259 175.975 176.300 -0.110 0.000 1.214 318 D CA 0.378 54.316 54.000 -0.104 0.000 0.877 318 D CB 0.690 41.451 40.800 -0.065 0.000 1.111 318 D HN 0.551 nan 8.370 nan 0.000 0.478 319 N N 2.115 120.771 118.700 -0.073 0.000 2.184 319 N HA 0.061 4.801 4.740 -0.000 0.000 0.234 319 N C -0.727 174.778 175.510 -0.007 0.000 1.282 319 N CA -0.503 52.519 53.050 -0.046 0.000 0.877 319 N CB 0.674 39.147 38.487 -0.024 0.000 1.184 319 N HN 0.452 nan 8.380 nan 0.000 0.510 320 D N 0.023 120.424 120.400 0.001 0.000 2.356 320 D HA 0.081 4.721 4.640 -0.000 0.000 0.258 320 D C 0.399 176.717 176.300 0.030 0.000 1.279 320 D CA -0.012 54.005 54.000 0.030 0.000 1.016 320 D CB 0.657 41.492 40.800 0.058 0.000 1.107 320 D HN -0.260 nan 8.370 nan 0.000 0.544 321 K N -0.905 119.521 120.400 0.043 0.000 2.699 321 K HA 0.221 4.541 4.320 -0.000 0.000 0.210 321 K C -0.995 175.649 176.600 0.073 0.000 1.076 321 K CA -0.523 55.784 56.287 0.034 0.000 1.109 321 K CB -0.287 32.218 32.500 0.008 0.000 0.862 321 K HN 0.367 nan 8.250 nan 0.000 0.470 322 F N 1.610 121.495 119.950 -0.109 0.000 2.546 322 F HA 0.179 4.706 4.527 -0.000 0.000 0.320 322 F C 1.401 177.142 175.800 -0.098 0.000 1.076 322 F CA -1.700 56.219 58.000 -0.134 0.000 0.928 322 F CB 1.586 40.509 39.000 -0.129 0.000 1.189 322 F HN 0.141 nan 8.300 nan 0.000 0.465 323 E N 1.995 121.760 120.200 -0.725 0.000 2.204 323 E HA 0.109 4.459 4.350 -0.000 0.000 0.195 323 E C 0.816 176.937 176.600 -0.799 0.000 0.990 323 E CA 0.956 56.968 56.400 -0.648 0.000 0.821 323 E CB -0.128 29.262 29.700 -0.517 0.000 0.750 323 E HN 0.670 nan 8.360 nan 0.000 0.477 324 G N 0.622 108.461 108.800 -1.602 0.000 2.606 324 G HA2 0.165 4.125 3.960 -0.000 0.000 0.262 324 G HA3 0.165 4.125 3.960 -0.000 0.000 0.262 324 G C -1.008 173.807 174.900 -0.142 0.000 1.394 324 G CA -0.782 43.868 45.100 -0.751 0.000 1.044 324 G HN 0.210 nan 8.290 nan 0.000 0.553 325 N N -0.777 117.965 118.700 0.069 0.000 2.817 325 N HA 0.190 4.930 4.740 -0.000 0.000 0.234 325 N C 1.158 176.751 175.510 0.139 0.000 1.066 325 N CA -0.710 52.404 53.050 0.107 0.000 0.926 325 N CB 0.407 38.938 38.487 0.074 0.000 1.176 325 N HN 0.330 nan 8.380 nan 0.000 0.506 326 c N 1.739 120.444 118.600 0.174 0.000 2.385 326 c HA -0.228 4.342 4.570 -0.000 0.000 0.275 326 c C 2.710 176.793 174.090 -0.012 0.000 1.207 326 c CA 1.459 57.805 56.329 0.029 0.000 1.760 326 c CB -1.143 41.358 42.510 -0.014 0.000 2.051 326 c HN 0.874 nan 8.230 nan 0.000 0.467 327 A N -0.297 122.525 122.820 0.004 0.000 1.898 327 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 327 A C 2.111 179.745 177.584 0.083 0.000 1.181 327 A CA 1.854 53.895 52.037 0.006 0.000 0.620 327 A CB -0.660 18.324 19.000 -0.027 0.000 0.819 327 A HN 0.715 nan 8.150 nan 0.000 0.442 328 E N -0.495 119.774 120.200 0.114 0.000 2.150 328 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 328 E C 2.190 178.784 176.600 -0.011 0.000 0.985 328 E CA 0.971 57.445 56.400 0.124 0.000 0.814 328 E CB -0.094 29.689 29.700 0.140 0.000 0.752 328 E HN 0.739 nan 8.360 nan 0.000 0.466 329 Q N 0.268 120.009 119.800 -0.097 0.000 1.993 329 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 329 Q C 1.774 177.562 176.000 -0.352 0.000 0.984 329 Q CA 1.576 57.154 55.803 -0.375 0.000 0.837 329 Q CB -0.025 28.399 28.738 -0.523 0.000 0.902 329 Q HN 0.337 nan 8.270 nan 0.000 0.423 330 D N -1.110 119.207 120.400 -0.139 0.000 2.194 330 D HA 0.017 4.657 4.640 -0.000 0.000 0.204 330 D C 0.561 176.911 176.300 0.084 0.000 0.964 330 D CA 1.151 55.173 54.000 0.037 0.000 0.846 330 D CB 0.297 41.214 40.800 0.196 0.000 0.962 330 D HN 0.424 nan 8.370 nan 0.000 0.490 331 G N 1.340 110.191 108.800 0.084 0.000 2.756 331 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.272 331 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.272 331 G C -0.043 174.971 174.900 0.190 0.000 1.128 331 G CA 0.352 45.523 45.100 0.120 0.000 1.145 331 G HN 0.547 nan 8.290 nan 0.000 0.545 332 S N -1.277 114.547 115.700 0.207 0.000 2.615 332 S HA 0.890 5.360 4.470 -0.000 0.000 0.268 332 S C -0.057 174.539 174.600 -0.007 0.000 1.146 332 S CA 0.049 58.401 58.200 0.253 0.000 0.818 332 S CB 1.505 64.918 63.200 0.355 0.000 1.111 332 S HN 1.932 nan 8.310 nan 0.000 0.465 333 G N 0.232 108.796 108.800 -0.393 0.000 2.379 333 G HA2 0.658 4.618 3.960 -0.000 0.000 0.327 333 G HA3 0.658 4.618 3.960 -0.000 0.000 0.327 333 G C -1.308 173.070 174.900 -0.870 0.000 1.145 333 G CA -0.690 43.644 45.100 -1.276 0.000 0.905 333 G HN 0.811 nan 8.290 nan 0.000 0.466 334 W N 2.357 122.640 121.300 -1.695 0.000 3.079 334 W HA 0.205 4.865 4.660 -0.000 0.000 0.329 334 W C -1.465 174.470 176.519 -0.973 0.000 1.181 334 W CA -1.243 55.460 57.345 -1.071 0.000 1.160 334 W CB 0.873 30.075 29.460 -0.432 0.000 1.423 334 W HN 0.481 nan 8.180 nan 0.000 0.566 335 W N 5.431 126.310 121.300 -0.702 0.000 2.081 335 W HA 0.201 4.861 4.660 -0.000 0.000 0.433 335 W C 0.097 176.678 176.519 0.102 0.000 0.876 335 W CA -0.155 57.025 57.345 -0.276 0.000 1.631 335 W CB -0.216 29.051 29.460 -0.321 0.000 1.757 335 W HN -0.117 nan 8.180 nan 0.000 0.298 336 M N 1.848 121.575 119.600 0.212 0.000 2.235 336 M HA 0.033 4.513 4.480 -0.000 0.000 0.351 336 M C 1.095 177.469 176.300 0.123 0.000 1.178 336 M CA 0.292 55.732 55.300 0.234 0.000 1.143 336 M CB 1.087 33.735 32.600 0.080 0.000 1.530 336 M HN 0.287 nan 8.290 nan 0.000 0.461 337 N N 2.357 121.087 118.700 0.050 0.000 2.830 337 N HA 0.146 4.886 4.740 -0.000 0.000 0.232 337 N C -0.320 175.165 175.510 -0.042 0.000 1.062 337 N CA 0.625 53.654 53.050 -0.035 0.000 1.204 337 N CB 0.870 39.271 38.487 -0.142 0.000 1.589 337 N HN 0.664 nan 8.380 nan 0.000 0.604 338 K N 0.189 120.531 120.400 -0.097 0.000 3.230 338 K HA 0.290 4.610 4.320 -0.000 0.000 0.193 338 K C -0.810 175.616 176.600 -0.290 0.000 1.300 338 K CA -0.255 55.903 56.287 -0.215 0.000 0.750 338 K CB -0.584 31.792 32.500 -0.207 0.000 1.138 338 K HN 0.258 nan 8.250 nan 0.000 0.524 339 c N 0.140 118.507 118.600 -0.389 0.000 2.341 339 c HA 0.360 4.930 4.570 -0.000 0.000 0.372 339 c C 0.022 174.006 174.090 -0.176 0.000 1.430 339 c CA 0.251 56.345 56.329 -0.392 0.000 2.316 339 c CB -0.184 41.937 42.510 -0.649 0.000 2.416 339 c HN 0.862 nan 8.230 nan 0.000 0.583 340 H N -2.517 116.585 119.070 0.053 0.000 3.064 340 H HA 0.674 5.230 4.556 -0.000 0.000 0.352 340 H C -0.274 175.270 175.328 0.359 0.000 1.260 340 H CA -0.141 56.064 56.048 0.263 0.000 1.160 340 H CB 0.739 30.692 29.762 0.318 0.000 1.879 340 H HN -0.053 nan 8.280 nan 0.000 0.544 341 A N 1.366 124.645 122.820 0.766 0.000 2.074 341 A HA 0.591 4.911 4.320 -0.000 0.000 0.200 341 A C 0.935 178.697 177.584 0.297 0.000 1.335 341 A CA 0.543 52.900 52.037 0.533 0.000 0.922 341 A CB 0.034 19.233 19.000 0.333 0.000 0.972 341 A HN 1.058 nan 8.150 nan 0.000 0.475 342 G N -0.536 108.506 108.800 0.404 0.000 2.683 342 G HA2 0.529 4.489 3.960 -0.000 0.000 0.299 342 G HA3 0.529 4.489 3.960 -0.000 0.000 0.299 342 G C -1.289 173.712 174.900 0.169 0.000 1.432 342 G CA -0.147 45.001 45.100 0.080 0.000 0.978 342 G HN 0.394 nan 8.290 nan 0.000 0.513 343 H N 3.704 122.612 119.070 -0.270 0.000 3.239 343 H HA 0.224 4.780 4.556 -0.000 0.000 0.320 343 H C -0.238 174.577 175.328 -0.854 0.000 1.074 343 H CA -0.785 54.586 56.048 -1.128 0.000 1.553 343 H CB 1.273 30.366 29.762 -1.114 0.000 1.752 343 H HN 0.353 nan 8.280 nan 0.000 0.513 344 L N 3.042 123.678 121.223 -0.978 0.000 2.529 344 L HA 0.107 4.447 4.340 -0.000 0.000 0.223 344 L C 0.850 177.501 176.870 -0.364 0.000 1.113 344 L CA 0.106 54.712 54.840 -0.390 0.000 0.861 344 L CB -0.050 42.049 42.059 0.066 0.000 1.012 344 L HN 0.499 nan 8.230 nan 0.000 0.461 345 N N 0.768 119.250 118.700 -0.364 0.000 2.276 345 N HA 0.094 4.834 4.740 -0.000 0.000 0.212 345 N C 0.911 176.263 175.510 -0.263 0.000 1.127 345 N CA 0.097 53.104 53.050 -0.071 0.000 0.834 345 N CB 0.338 39.120 38.487 0.493 0.000 1.014 345 N HN 0.180 nan 8.380 nan 0.000 0.491 346 G N -0.259 108.005 108.800 -0.893 0.000 2.583 346 G HA2 0.208 4.168 3.960 -0.000 0.000 0.275 346 G HA3 0.208 4.168 3.960 -0.000 0.000 0.275 346 G C 0.021 174.709 174.900 -0.354 0.000 1.342 346 G CA -0.365 44.273 45.100 -0.770 0.000 1.030 346 G HN 0.013 nan 8.290 nan 0.000 0.520 347 V N -0.264 119.465 119.914 -0.308 0.000 2.686 347 V HA 0.108 4.228 4.120 -0.000 0.000 0.295 347 V C -0.270 175.537 176.094 -0.480 0.000 1.055 347 V CA -0.306 61.778 62.300 -0.360 0.000 1.050 347 V CB 1.052 32.575 31.823 -0.500 0.000 0.984 347 V HN 0.497 nan 8.190 nan 0.000 0.482 348 Y N 4.701 124.734 120.300 -0.444 0.000 2.452 348 Y HA 0.362 4.912 4.550 -0.000 0.000 0.348 348 Y C -0.572 175.115 175.900 -0.354 0.000 0.985 348 Y CA -0.242 57.675 58.100 -0.305 0.000 1.214 348 Y CB 0.290 38.668 38.460 -0.137 0.000 1.136 348 Y HN 0.569 nan 8.280 nan 0.000 0.523 349 Y N 4.631 124.683 120.300 -0.414 0.000 2.385 349 Y HA 0.227 4.777 4.550 -0.000 0.000 0.341 349 Y C 0.331 175.989 175.900 -0.403 0.000 0.965 349 Y CA -0.921 56.985 58.100 -0.322 0.000 1.180 349 Y CB 0.739 38.988 38.460 -0.351 0.000 1.139 349 Y HN 0.575 nan 8.280 nan 0.000 0.502 350 Q N 1.345 121.069 119.800 -0.127 0.000 2.369 350 Q HA 0.286 4.626 4.340 -0.000 0.000 0.295 350 Q C 1.390 176.925 176.000 -0.775 0.000 1.075 350 Q CA 1.777 57.410 55.803 -0.285 0.000 0.941 350 Q CB 0.437 29.146 28.738 -0.047 0.000 1.260 350 Q HN 0.957 nan 8.270 nan 0.000 0.417 351 G N 1.371 109.143 108.800 -1.713 0.000 2.353 351 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.258 351 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.258 351 G C 0.934 174.800 174.900 -1.722 0.000 1.013 351 G CA 0.807 45.007 45.100 -1.500 0.000 0.622 351 G HN 1.769 nan 8.290 nan 0.000 0.535 352 G N -1.621 106.378 108.800 -1.336 0.000 4.391 352 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.210 352 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.210 352 G C 0.586 175.526 174.900 0.067 0.000 1.547 352 G CA 0.762 45.554 45.100 -0.513 0.000 1.103 352 G HN 1.822 nan 8.290 nan 0.000 0.637 353 T N 2.602 117.296 114.554 0.234 0.000 2.902 353 T HA 0.481 4.831 4.350 -0.000 0.000 0.301 353 T C -0.262 174.535 174.700 0.162 0.000 1.012 353 T CA 1.302 63.570 62.100 0.281 0.000 1.151 353 T CB 0.448 69.375 68.868 0.099 0.000 0.946 353 T HN 1.298 nan 8.240 nan 0.000 0.542 354 Y N 0.073 120.334 120.300 -0.065 0.000 2.470 354 Y HA 0.660 5.210 4.550 -0.000 0.000 0.341 354 Y C -0.181 175.605 175.900 -0.190 0.000 1.021 354 Y CA -1.853 56.088 58.100 -0.265 0.000 1.025 354 Y CB 0.713 38.717 38.460 -0.761 0.000 1.266 354 Y HN 0.650 nan 8.280 nan 0.000 0.448 355 S N 2.402 117.876 115.700 -0.377 0.000 2.645 355 S HA 0.259 4.729 4.470 -0.000 0.000 0.266 355 S C 0.858 175.011 174.600 -0.745 0.000 1.258 355 S CA -0.613 57.234 58.200 -0.588 0.000 0.990 355 S CB 1.571 64.543 63.200 -0.381 0.000 0.967 355 S HN 0.936 nan 8.310 nan 0.000 0.556 356 K N 0.041 119.810 120.400 -1.052 0.000 2.442 356 K HA 0.020 4.340 4.320 -0.000 0.000 0.198 356 K C 1.312 177.687 176.600 -0.375 0.000 1.042 356 K CA 0.812 56.557 56.287 -0.904 0.000 0.958 356 K CB -0.581 31.402 32.500 -0.860 0.000 0.766 356 K HN 0.760 nan 8.250 nan 0.000 0.474 357 A N 0.244 122.873 122.820 -0.318 0.000 2.370 357 A HA 0.112 4.432 4.320 -0.000 0.000 0.238 357 A C 0.805 178.331 177.584 -0.096 0.000 1.289 357 A CA -0.014 51.916 52.037 -0.177 0.000 0.885 357 A CB 0.177 19.077 19.000 -0.166 0.000 0.961 357 A HN 0.157 nan 8.150 nan 0.000 0.499 358 S N 0.461 116.124 115.700 -0.062 0.000 2.583 358 S HA 0.241 4.711 4.470 -0.000 0.000 0.239 358 S C -0.227 174.460 174.600 0.146 0.000 0.966 358 S CA 0.118 58.349 58.200 0.051 0.000 0.973 358 S CB 0.087 63.314 63.200 0.044 0.000 0.794 358 S HN 0.545 nan 8.310 nan 0.000 0.463 359 T N 1.137 115.737 114.554 0.076 0.000 3.047 359 T HA 0.231 4.581 4.350 -0.000 0.000 0.340 359 T C -2.720 171.963 174.700 -0.029 0.000 1.421 359 T CA -0.930 61.221 62.100 0.085 0.000 1.090 359 T CB 1.697 70.656 68.868 0.153 0.000 1.292 359 T HN -0.320 nan 8.240 nan 0.000 0.480 360 P HA -0.022 nan 4.420 nan 0.000 0.224 360 P C 0.461 177.682 177.300 -0.132 0.000 1.142 360 P CA 1.134 64.208 63.100 -0.044 0.000 0.778 360 P CB 0.122 31.828 31.700 0.009 0.000 0.764 361 N N -3.459 115.060 118.700 -0.301 0.000 2.129 361 N HA 0.205 4.945 4.740 -0.000 0.000 0.222 361 N C 0.773 176.002 175.510 -0.468 0.000 1.303 361 N CA 0.666 53.428 53.050 -0.480 0.000 0.897 361 N CB 0.221 38.166 38.487 -0.904 0.000 1.093 361 N HN -0.048 nan 8.380 nan 0.000 0.501 362 G N 0.850 109.448 108.800 -0.337 0.000 2.225 362 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.264 362 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.264 362 G C -0.466 174.514 174.900 0.133 0.000 1.060 362 G CA -0.007 45.034 45.100 -0.100 0.000 0.833 362 G HN 0.342 nan 8.290 nan 0.000 0.498 363 Y N 0.315 120.785 120.300 0.285 0.000 2.330 363 Y HA 0.378 4.928 4.550 -0.000 0.000 0.341 363 Y C 1.103 177.268 175.900 0.442 0.000 1.278 363 Y CA -0.285 57.989 58.100 0.290 0.000 1.453 363 Y CB 0.516 39.101 38.460 0.209 0.000 1.342 363 Y HN 0.287 nan 8.280 nan 0.000 0.590 364 D N 0.070 120.712 120.400 0.404 0.000 2.638 364 D HA 0.035 4.675 4.640 -0.000 0.000 0.245 364 D C -0.386 176.164 176.300 0.416 0.000 1.176 364 D CA -0.591 53.573 54.000 0.275 0.000 0.996 364 D CB -1.146 39.305 40.800 -0.581 0.000 1.012 364 D HN 0.795 nan 8.370 nan 0.000 0.515 365 N N -0.010 118.989 118.700 0.499 0.000 2.362 365 N HA 0.100 4.840 4.740 -0.000 0.000 0.211 365 N C 0.774 176.308 175.510 0.040 0.000 1.170 365 N CA -0.778 52.440 53.050 0.280 0.000 0.828 365 N CB 0.432 39.091 38.487 0.288 0.000 1.034 365 N HN 0.225 nan 8.380 nan 0.000 0.475 366 G N 0.625 109.423 108.800 -0.004 0.000 2.588 366 G HA2 0.378 4.338 3.960 -0.000 0.000 0.281 366 G HA3 0.378 4.338 3.960 -0.000 0.000 0.281 366 G C -0.084 174.638 174.900 -0.297 0.000 1.236 366 G CA -0.877 44.085 45.100 -0.229 0.000 0.969 366 G HN 0.275 nan 8.290 nan 0.000 0.504 367 I N 1.467 121.870 120.570 -0.279 0.000 2.293 367 I HA 0.193 4.363 4.170 -0.000 0.000 0.299 367 I C 0.375 176.418 176.117 -0.124 0.000 1.153 367 I CA 0.213 61.338 61.300 -0.291 0.000 1.302 367 I CB -0.525 37.341 38.000 -0.223 0.000 1.460 367 I HN 0.292 nan 8.210 nan 0.000 0.552 368 I N 2.586 123.101 120.570 -0.093 0.000 2.750 368 I HA 0.577 4.747 4.170 -0.000 0.000 0.308 368 I C -1.191 175.083 176.117 0.261 0.000 1.016 368 I CA -0.639 60.721 61.300 0.100 0.000 1.098 368 I CB 2.848 40.913 38.000 0.108 0.000 1.279 368 I HN 0.584 nan 8.210 nan 0.000 0.454 369 W N 5.054 126.393 121.300 0.065 0.000 2.409 369 W HA 0.435 5.095 4.660 0.000 0.000 0.285 369 W C 0.327 176.859 176.519 0.022 0.000 1.030 369 W CA -0.373 57.010 57.345 0.064 0.000 1.330 369 W CB 2.052 31.557 29.460 0.075 0.000 1.236 369 W HN 0.937 nan 8.180 nan 0.000 0.341 370 A N 1.978 124.667 122.820 -0.219 0.000 1.971 370 A HA -0.305 4.015 4.320 -0.000 0.000 0.222 370 A C 1.846 178.929 177.584 -0.836 0.000 1.182 370 A CA 2.895 54.574 52.037 -0.597 0.000 0.649 370 A CB -0.849 17.525 19.000 -1.044 0.000 0.818 370 A HN 0.588 nan 8.150 nan 0.000 0.458 371 T N -6.667 107.523 114.554 -0.608 0.000 3.284 371 T HA 0.054 4.404 4.350 -0.000 0.000 0.252 371 T C 0.805 175.611 174.700 0.176 0.000 1.144 371 T CA 0.994 62.930 62.100 -0.273 0.000 1.021 371 T CB -0.193 68.581 68.868 -0.157 0.000 0.984 371 T HN 0.671 nan 8.240 nan 0.000 0.545 372 W N 0.583 121.897 121.300 0.024 0.000 3.377 372 W HA 0.436 5.096 4.660 -0.000 0.000 0.207 372 W C -0.338 176.258 176.519 0.130 0.000 1.070 372 W CA -0.210 57.214 57.345 0.133 0.000 1.436 372 W CB 0.948 30.552 29.460 0.239 0.000 0.721 372 W HN -0.166 nan 8.180 nan 0.000 0.816 373 K N -0.073 120.443 120.400 0.194 0.000 2.399 373 K HA 0.462 4.782 4.320 -0.000 0.000 0.260 373 K C -0.497 176.185 176.600 0.137 0.000 1.049 373 K CA -0.600 55.758 56.287 0.119 0.000 0.890 373 K CB 0.821 33.543 32.500 0.369 0.000 1.430 373 K HN -0.371 nan 8.250 nan 0.000 0.459 374 T N 1.726 116.382 114.554 0.170 0.000 2.913 374 T HA 0.116 4.466 4.350 -0.000 0.000 0.297 374 T C 1.457 176.274 174.700 0.196 0.000 1.029 374 T CA -0.455 61.755 62.100 0.183 0.000 1.104 374 T CB 0.563 69.543 68.868 0.187 0.000 0.964 374 T HN 0.520 nan 8.240 nan 0.000 0.532 375 R N 0.601 121.164 120.500 0.106 0.000 2.261 375 R HA -0.121 4.219 4.340 -0.000 0.000 0.236 375 R C 0.315 176.446 176.300 -0.283 0.000 1.141 375 R CA 1.360 57.401 56.100 -0.099 0.000 1.001 375 R CB -0.346 29.734 30.300 -0.366 0.000 0.866 375 R HN 0.690 nan 8.270 nan 0.000 0.468 376 W N 0.109 121.469 121.300 0.101 0.000 2.987 376 W HA 0.255 4.915 4.660 -0.000 0.000 0.441 376 W C -0.638 175.991 176.519 0.184 0.000 0.853 376 W CA -1.021 56.205 57.345 -0.199 0.000 2.222 376 W CB 0.265 29.522 29.460 -0.338 0.000 1.139 376 W HN -0.017 nan 8.180 nan 0.000 0.819 377 Y N 1.267 121.803 120.300 0.393 0.000 2.373 377 Y HA 0.393 4.943 4.550 -0.000 0.000 0.327 377 Y C -0.171 175.930 175.900 0.336 0.000 1.036 377 Y CA -1.842 56.463 58.100 0.340 0.000 1.265 377 Y CB 0.822 39.395 38.460 0.189 0.000 1.108 377 Y HN -0.204 nan 8.280 nan 0.000 0.471 378 S N 6.576 122.289 115.700 0.022 0.000 2.545 378 S HA 0.516 4.986 4.470 -0.000 0.000 0.275 378 S C 0.194 174.640 174.600 -0.258 0.000 1.299 378 S CA -0.761 57.366 58.200 -0.121 0.000 1.048 378 S CB 0.155 63.301 63.200 -0.090 0.000 0.938 378 S HN 0.619 nan 8.310 nan 0.000 0.496 379 M N 3.895 123.377 119.600 -0.196 0.000 2.157 379 M HA 0.247 4.727 4.480 -0.000 0.000 0.304 379 M C 1.370 177.485 176.300 -0.308 0.000 1.171 379 M CA 0.222 55.394 55.300 -0.214 0.000 1.157 379 M CB 0.114 32.641 32.600 -0.122 0.000 1.403 379 M HN 0.841 nan 8.290 nan 0.000 0.473 380 K N 0.469 120.472 120.400 -0.661 0.000 2.214 380 K HA 0.123 4.443 4.320 -0.000 0.000 0.201 380 K C -0.100 176.271 176.600 -0.381 0.000 1.049 380 K CA 0.880 56.508 56.287 -1.097 0.000 0.978 380 K CB 0.735 32.232 32.500 -1.672 0.000 0.842 380 K HN 0.502 nan 8.250 nan 0.000 0.474 381 K N 0.340 120.561 120.400 -0.300 0.000 2.464 381 K HA 0.311 4.631 4.320 -0.000 0.000 0.253 381 K C -1.436 175.042 176.600 -0.204 0.000 0.933 381 K CA -0.656 55.505 56.287 -0.210 0.000 0.801 381 K CB 2.440 34.810 32.500 -0.217 0.000 1.271 381 K HN -0.147 nan 8.250 nan 0.000 0.430 382 T N 0.284 114.714 114.554 -0.206 0.000 2.900 382 T HA 0.510 4.860 4.350 -0.000 0.000 0.303 382 T C -1.520 173.023 174.700 -0.260 0.000 1.142 382 T CA -0.568 61.393 62.100 -0.233 0.000 1.007 382 T CB 1.901 70.652 68.868 -0.194 0.000 1.156 382 T HN 0.595 nan 8.240 nan 0.000 0.490 383 T N 2.690 117.063 114.554 -0.302 0.000 4.054 383 T HA 0.453 4.803 4.350 -0.000 0.000 0.353 383 T C -1.488 172.967 174.700 -0.408 0.000 0.979 383 T CA -0.558 61.337 62.100 -0.343 0.000 1.047 383 T CB 0.146 68.824 68.868 -0.316 0.000 1.121 383 T HN 0.486 nan 8.240 nan 0.000 0.469 384 M N 5.736 125.037 119.600 -0.498 0.000 2.149 384 M HA 0.535 5.015 4.480 -0.000 0.000 0.342 384 M C -0.224 175.548 176.300 -0.879 0.000 1.068 384 M CA -0.672 54.219 55.300 -0.682 0.000 0.991 384 M CB 1.625 33.748 32.600 -0.794 0.000 1.596 384 M HN 0.592 nan 8.290 nan 0.000 0.439 385 K N 4.346 124.408 120.400 -0.563 0.000 2.502 385 K HA 0.823 5.143 4.320 -0.000 0.000 0.257 385 K C -1.429 175.203 176.600 0.052 0.000 0.938 385 K CA -0.881 55.256 56.287 -0.249 0.000 0.819 385 K CB 2.377 34.772 32.500 -0.174 0.000 1.333 385 K HN 0.830 nan 8.250 nan 0.000 0.434 386 I N -0.252 120.493 120.570 0.291 0.000 2.693 386 I HA 0.703 4.873 4.170 -0.000 0.000 0.303 386 I C -0.919 175.499 176.117 0.502 0.000 1.025 386 I CA -1.192 60.350 61.300 0.404 0.000 1.086 386 I CB 1.829 40.017 38.000 0.314 0.000 1.268 386 I HN 0.819 nan 8.210 nan 0.000 0.440 387 I N 4.024 124.773 120.570 0.299 0.000 3.006 387 I HA 0.547 4.717 4.170 -0.000 0.000 0.306 387 I C -2.730 173.089 176.117 -0.496 0.000 1.250 387 I CA -2.394 58.775 61.300 -0.217 0.000 0.996 387 I CB 3.396 40.783 38.000 -1.020 0.000 1.261 387 I HN 0.419 nan 8.210 nan 0.000 0.442 388 P HA 0.069 nan 4.420 nan 0.000 0.268 388 P C 0.080 177.144 177.300 -0.392 0.000 1.204 388 P CA 0.145 62.745 63.100 -0.835 0.000 0.768 388 P CB 0.308 31.637 31.700 -0.617 0.000 0.842 389 F N 4.910 124.665 119.950 -0.325 0.000 2.063 389 F HA -0.318 4.209 4.527 -0.000 0.000 0.298 389 F C 1.988 177.686 175.800 -0.170 0.000 1.109 389 F CA 2.218 60.112 58.000 -0.177 0.000 1.212 389 F CB -0.678 38.275 39.000 -0.080 0.000 0.973 389 F HN 0.407 nan 8.300 nan 0.000 0.480 390 N N 0.294 118.864 118.700 -0.216 0.000 2.586 390 N HA -0.243 4.497 4.740 -0.000 0.000 0.191 390 N C 1.711 177.018 175.510 -0.339 0.000 1.085 390 N CA 1.032 53.921 53.050 -0.269 0.000 0.921 390 N CB -0.468 37.942 38.487 -0.128 0.000 0.954 390 N HN 0.281 nan 8.380 nan 0.000 0.448 391 R N 0.390 120.651 120.500 -0.399 0.000 2.173 391 R HA 0.325 4.665 4.340 -0.000 0.000 0.208 391 R C 0.574 176.632 176.300 -0.404 0.000 1.035 391 R CA 0.078 55.940 56.100 -0.397 0.000 1.004 391 R CB -0.149 29.859 30.300 -0.487 0.000 0.917 391 R HN 0.203 nan 8.270 nan 0.000 0.462 392 L N 1.366 122.301 121.223 -0.480 0.000 2.416 392 L HA 0.051 4.391 4.340 -0.000 0.000 0.272 392 L C 0.487 177.164 176.870 -0.321 0.000 1.161 392 L CA 0.307 54.918 54.840 -0.382 0.000 0.845 392 L CB 0.622 42.423 42.059 -0.430 0.000 1.119 392 L HN 0.340 nan 8.230 nan 0.000 0.464 393 T N 3.309 117.746 114.554 -0.194 0.000 3.978 393 T HA -0.261 4.089 4.350 -0.000 0.000 0.338 393 T C 0.456 175.066 174.700 -0.149 0.000 0.775 393 T CA 1.057 63.071 62.100 -0.143 0.000 1.866 393 T CB -1.588 67.207 68.868 -0.121 0.000 1.932 393 T HN 0.574 nan 8.240 nan 0.000 0.801 394 I N 0.000 120.462 120.570 -0.179 0.000 2.984 394 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 394 I CA 0.000 61.206 61.300 -0.157 0.000 1.566 394 I CB 0.000 37.935 38.000 -0.108 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494