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 2q9i_1_F DATA FIRST_RESID 109 DATA SEQUENCE YLQEIYNSNN QKIVNLKEKV AQLEAQCQEP CKDTVQIHDI TGKDcQDIAN DATA SEQUENCE KGAKQSGLYF IKPLKANQQF LVYcEIDGSG NGWTVFQKRL DGSVDFKKNW DATA SEQUENCE IQYKEGFGHL SPTGTTEFWL GNEKIHLIST QSAIPYALRV ELEDWNGRTS DATA SEQUENCE TADYAMFKVG PEADKYRLTY AYFAGGDAGD AFDGFDFGDD PSDKFFTSHN DATA SEQUENCE GMQFSTWDND NDKFEGNcAE QDGSGWWMNK cHAGHLNGVY YQGGTYSKAS DATA SEQUENCE TPNGYDNGII WATWKTRWYS MKKTTMKIIP FNRLT 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 109 Y HA 0.000 nan 4.550 nan 0.000 0.201 109 Y C 0.000 175.912 175.900 0.021 0.000 1.272 109 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 109 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 110 L N 1.270 122.646 121.223 0.255 0.000 2.448 110 L HA -0.031 4.309 4.340 -0.000 0.000 0.184 110 L C 2.039 178.967 176.870 0.097 0.000 1.310 110 L CA 1.354 56.270 54.840 0.127 0.000 2.940 110 L CB -0.614 41.524 42.059 0.131 0.000 2.857 110 L HN 0.609 nan 8.230 nan 0.000 1.053 111 Q N 0.203 120.047 119.800 0.073 0.000 2.482 111 Q HA -0.124 4.216 4.340 -0.000 0.000 0.209 111 Q C 1.118 177.176 176.000 0.096 0.000 0.961 111 Q CA 0.854 56.690 55.803 0.055 0.000 0.945 111 Q CB -0.606 28.123 28.738 -0.016 0.000 1.012 111 Q HN 0.666 nan 8.270 nan 0.000 0.515 112 E N -0.021 120.243 120.200 0.108 0.000 2.511 112 E HA 0.020 4.370 4.350 -0.000 0.000 0.196 112 E C 0.989 177.657 176.600 0.115 0.000 1.066 112 E CA 0.223 56.686 56.400 0.105 0.000 0.871 112 E CB 0.110 29.868 29.700 0.096 0.000 0.863 112 E HN 0.230 nan 8.360 nan 0.000 0.520 113 I N -0.755 119.893 120.570 0.130 0.000 3.039 113 I HA -0.079 4.091 4.170 -0.000 0.000 0.270 113 I C 1.698 177.890 176.117 0.124 0.000 1.150 113 I CA 0.172 61.536 61.300 0.107 0.000 1.448 113 I CB 0.029 38.081 38.000 0.086 0.000 1.197 113 I HN 0.061 nan 8.210 nan 0.000 0.450 114 Y N 1.838 122.150 120.300 0.021 0.000 2.207 114 Y HA -0.295 4.255 4.550 -0.000 0.000 0.287 114 Y C 2.122 178.030 175.900 0.014 0.000 1.156 114 Y CA 1.859 59.967 58.100 0.014 0.000 1.182 114 Y CB -0.544 37.924 38.460 0.013 0.000 0.979 114 Y HN 0.253 nan 8.280 nan 0.000 0.521 115 N N -0.390 118.504 118.700 0.323 0.000 2.062 115 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 115 N C 2.205 177.760 175.510 0.076 0.000 1.042 115 N CA 1.583 54.762 53.050 0.213 0.000 0.845 115 N CB -1.095 37.484 38.487 0.154 0.000 1.024 115 N HN 0.366 nan 8.380 nan 0.000 0.424 116 S N 1.456 117.192 115.700 0.061 0.000 2.374 116 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 116 S C 1.462 176.059 174.600 -0.006 0.000 1.037 116 S CA 1.751 59.967 58.200 0.027 0.000 1.024 116 S CB -0.500 62.721 63.200 0.035 0.000 0.861 116 S HN 0.637 nan 8.310 nan 0.000 0.456 117 N N -0.526 118.156 118.700 -0.030 0.000 2.422 117 N HA 0.019 4.759 4.740 -0.000 0.000 0.181 117 N C 1.383 176.824 175.510 -0.115 0.000 1.080 117 N CA 0.541 53.553 53.050 -0.062 0.000 0.893 117 N CB -0.327 38.125 38.487 -0.058 0.000 0.973 117 N HN 0.305 nan 8.380 nan 0.000 0.456 118 N N 0.434 119.034 118.700 -0.167 0.000 2.467 118 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 118 N C 1.595 177.044 175.510 -0.102 0.000 1.106 118 N CA 0.476 53.393 53.050 -0.221 0.000 0.892 118 N CB 0.204 38.463 38.487 -0.380 0.000 0.969 118 N HN 0.179 nan 8.380 nan 0.000 0.454 119 Q N 0.210 119.975 119.800 -0.059 0.000 2.204 119 Q HA 0.130 4.470 4.340 -0.000 0.000 0.198 119 Q C 1.634 177.616 176.000 -0.029 0.000 0.946 119 Q CA 0.840 56.626 55.803 -0.028 0.000 0.859 119 Q CB -0.011 28.721 28.738 -0.009 0.000 0.946 119 Q HN 0.011 nan 8.270 nan 0.000 0.474 120 K N 0.770 121.149 120.400 -0.035 0.000 2.015 120 K HA -0.155 4.165 4.320 -0.000 0.000 0.216 120 K C 1.933 178.515 176.600 -0.031 0.000 1.052 120 K CA 1.552 57.822 56.287 -0.029 0.000 0.937 120 K CB -0.772 31.709 32.500 -0.032 0.000 0.719 120 K HN 0.319 nan 8.250 nan 0.000 0.446 121 I N 0.845 121.389 120.570 -0.043 0.000 2.181 121 I HA -0.371 3.799 4.170 -0.000 0.000 0.247 121 I C 2.236 178.337 176.117 -0.028 0.000 1.081 121 I CA 1.355 62.632 61.300 -0.039 0.000 1.340 121 I CB -0.415 37.553 38.000 -0.054 0.000 1.036 121 I HN -0.064 nan 8.210 nan 0.000 0.417 122 V N 0.956 120.855 119.914 -0.025 0.000 2.261 122 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 122 V C 1.948 178.034 176.094 -0.013 0.000 1.047 122 V CA 2.502 64.792 62.300 -0.016 0.000 1.015 122 V CB -1.013 30.803 31.823 -0.012 0.000 0.642 122 V HN 0.504 nan 8.190 nan 0.000 0.446 123 N N 0.095 118.787 118.700 -0.012 0.000 2.289 123 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 123 N C 1.734 177.238 175.510 -0.010 0.000 1.016 123 N CA 1.008 54.052 53.050 -0.010 0.000 0.872 123 N CB -0.150 38.332 38.487 -0.009 0.000 0.973 123 N HN 0.301 nan 8.380 nan 0.000 0.433 124 L N 1.885 123.100 121.223 -0.013 0.000 2.044 124 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 124 L C 1.801 178.664 176.870 -0.011 0.000 1.075 124 L CA 1.697 56.529 54.840 -0.013 0.000 0.747 124 L CB -0.303 41.746 42.059 -0.017 0.000 0.903 124 L HN -0.093 nan 8.230 nan 0.000 0.435 125 K N -0.542 119.851 120.400 -0.012 0.000 2.280 125 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 125 K C 1.831 178.427 176.600 -0.008 0.000 1.047 125 K CA 1.124 57.405 56.287 -0.010 0.000 0.942 125 K CB -0.019 32.475 32.500 -0.011 0.000 0.739 125 K HN 0.455 nan 8.250 nan 0.000 0.457 126 E N 0.868 121.063 120.200 -0.007 0.000 2.021 126 E HA -0.122 4.228 4.350 -0.000 0.000 0.189 126 E C 1.750 178.347 176.600 -0.006 0.000 0.980 126 E CA 1.016 57.412 56.400 -0.006 0.000 0.803 126 E CB -0.024 29.673 29.700 -0.005 0.000 0.766 126 E HN 0.236 nan 8.360 nan 0.000 0.449 127 K N 0.821 121.217 120.400 -0.006 0.000 2.283 127 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 127 K C 2.094 178.691 176.600 -0.006 0.000 1.048 127 K CA 0.430 56.714 56.287 -0.006 0.000 0.948 127 K CB 0.097 32.593 32.500 -0.006 0.000 0.742 127 K HN -0.070 nan 8.250 nan 0.000 0.458 128 V N 0.773 120.683 119.914 -0.007 0.000 2.591 128 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 128 V C 2.114 178.205 176.094 -0.005 0.000 1.053 128 V CA 1.823 64.119 62.300 -0.006 0.000 1.068 128 V CB -0.060 31.759 31.823 -0.008 0.000 0.689 128 V HN 0.323 nan 8.190 nan 0.000 0.462 129 A N -1.257 121.560 122.820 -0.005 0.000 1.930 129 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 129 A C 2.125 179.706 177.584 -0.004 0.000 1.176 129 A CA 1.105 53.139 52.037 -0.004 0.000 0.632 129 A CB -0.341 18.657 19.000 -0.004 0.000 0.819 129 A HN 0.535 nan 8.150 nan 0.000 0.445 130 Q N -1.009 118.788 119.800 -0.004 0.000 2.135 130 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 130 Q C 2.038 178.036 176.000 -0.004 0.000 0.981 130 Q CA 1.600 57.400 55.803 -0.004 0.000 0.856 130 Q CB -0.277 28.459 28.738 -0.004 0.000 0.902 130 Q HN 0.599 nan 8.270 nan 0.000 0.425 131 L N 0.903 122.123 121.223 -0.004 0.000 2.044 131 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 131 L C 2.182 179.050 176.870 -0.004 0.000 1.075 131 L CA 1.793 56.630 54.840 -0.004 0.000 0.747 131 L CB -0.507 41.549 42.059 -0.004 0.000 0.903 131 L HN 0.175 nan 8.230 nan 0.000 0.435 132 E N -0.223 119.974 120.200 -0.004 0.000 2.086 132 E HA -0.306 4.044 4.350 -0.000 0.000 0.200 132 E C 1.864 178.462 176.600 -0.003 0.000 1.012 132 E CA 1.599 57.997 56.400 -0.004 0.000 0.812 132 E CB -0.205 29.493 29.700 -0.003 0.000 0.743 132 E HN 0.615 nan 8.360 nan 0.000 0.453 133 A N 0.280 123.098 122.820 -0.003 0.000 2.209 133 A HA -0.108 4.212 4.320 -0.000 0.000 0.212 133 A C 1.822 179.404 177.584 -0.004 0.000 1.158 133 A CA 0.748 52.783 52.037 -0.003 0.000 0.742 133 A CB -0.132 18.866 19.000 -0.003 0.000 0.790 133 A HN 0.320 nan 8.150 nan 0.000 0.472 134 Q N -1.584 118.213 119.800 -0.004 0.000 2.282 134 Q HA 0.114 4.454 4.340 -0.000 0.000 0.206 134 Q C -0.545 175.452 176.000 -0.004 0.000 0.878 134 Q CA 0.170 55.971 55.803 -0.004 0.000 0.944 134 Q CB 0.160 28.896 28.738 -0.004 0.000 1.100 134 Q HN 0.550 nan 8.270 nan 0.000 0.509 135 C N 1.512 120.810 119.300 -0.004 0.000 3.276 135 C HA 0.376 4.836 4.460 -0.000 0.000 0.226 135 C C 0.550 175.538 174.990 -0.003 0.000 1.502 135 C CA -0.646 58.369 59.018 -0.004 0.000 1.488 135 C CB 0.225 27.963 27.740 -0.004 0.000 2.014 135 C HN 0.427 nan 8.230 nan 0.000 0.492 136 Q N -0.156 119.641 119.800 -0.004 0.000 2.288 136 Q HA 0.172 4.512 4.340 -0.000 0.000 0.256 136 Q C 0.764 176.761 176.000 -0.004 0.000 0.835 136 Q CA 0.371 56.172 55.803 -0.003 0.000 0.958 136 Q CB 0.764 29.500 28.738 -0.003 0.000 1.125 136 Q HN 0.607 nan 8.270 nan 0.000 0.513 137 E N 2.252 122.449 120.200 -0.005 0.000 2.405 137 E HA 0.319 4.669 4.350 -0.000 0.000 0.253 137 E C -1.770 174.826 176.600 -0.005 0.000 1.257 137 E CA -1.236 55.160 56.400 -0.006 0.000 0.960 137 E CB 0.028 29.723 29.700 -0.007 0.000 1.077 137 E HN 0.082 nan 8.360 nan 0.000 0.512 138 P HA 0.358 nan 4.420 nan 0.000 0.294 138 P C -0.783 176.513 177.300 -0.007 0.000 1.325 138 P CA -0.591 62.506 63.100 -0.005 0.000 0.978 138 P CB 0.992 32.689 31.700 -0.005 0.000 1.288 139 C N 1.200 120.496 119.300 -0.006 0.000 2.538 139 C HA 0.047 4.507 4.460 -0.000 0.000 0.408 139 C C 1.228 176.212 174.990 -0.010 0.000 1.421 139 C CA -0.018 58.996 59.018 -0.007 0.000 1.642 139 C CB -1.434 26.303 27.740 -0.006 0.000 2.553 139 C HN 0.524 nan 8.230 nan 0.000 0.604 140 K N 2.347 122.740 120.400 -0.012 0.000 2.412 140 K HA 0.053 4.373 4.320 -0.000 0.000 0.284 140 K C -0.034 176.556 176.600 -0.016 0.000 1.046 140 K CA 0.094 56.372 56.287 -0.016 0.000 0.999 140 K CB 0.234 32.725 32.500 -0.016 0.000 0.941 140 K HN 0.668 nan 8.250 nan 0.000 0.474 141 D N 2.918 123.307 120.400 -0.019 0.000 2.295 141 D HA -0.007 4.633 4.640 -0.000 0.000 0.248 141 D C 1.103 177.388 176.300 -0.025 0.000 1.154 141 D CA -0.198 53.790 54.000 -0.019 0.000 0.857 141 D CB 1.516 42.304 40.800 -0.018 0.000 1.117 141 D HN 0.675 nan 8.370 nan 0.000 0.468 142 T N 0.257 114.799 114.554 -0.020 0.000 2.881 142 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 142 T C 1.154 175.839 174.700 -0.025 0.000 1.068 142 T CA 0.825 62.913 62.100 -0.020 0.000 1.131 142 T CB -0.450 68.411 68.868 -0.011 0.000 0.871 142 T HN 0.230 nan 8.240 nan 0.000 0.479 143 V N 0.486 120.386 119.914 -0.023 0.000 2.455 143 V HA 0.571 4.691 4.120 -0.000 0.000 0.273 143 V C -0.748 175.310 176.094 -0.061 0.000 1.045 143 V CA -0.973 61.310 62.300 -0.028 0.000 0.976 143 V CB 0.435 32.251 31.823 -0.012 0.000 0.993 143 V HN 0.461 nan 8.190 nan 0.000 0.475 144 Q N 4.744 124.486 119.800 -0.096 0.000 2.394 144 Q HA 0.702 5.042 4.340 -0.000 0.000 0.273 144 Q C -1.033 174.832 176.000 -0.225 0.000 1.089 144 Q CA -0.723 54.981 55.803 -0.165 0.000 0.812 144 Q CB 3.230 31.839 28.738 -0.215 0.000 1.353 144 Q HN 0.822 nan 8.270 nan 0.000 0.438 145 I N 2.011 122.424 120.570 -0.261 0.000 2.354 145 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 145 I C -0.501 175.395 176.117 -0.369 0.000 0.989 145 I CA -0.820 60.292 61.300 -0.315 0.000 1.188 145 I CB 0.990 38.763 38.000 -0.378 0.000 1.342 145 I HN 0.578 nan 8.210 nan 0.000 0.457 146 H N 3.601 122.350 119.070 -0.535 0.000 2.690 146 H HA 0.055 4.611 4.556 -0.000 0.000 0.365 146 H C 0.027 175.200 175.328 -0.259 0.000 1.142 146 H CA 0.053 55.811 56.048 -0.484 0.000 1.417 146 H CB 0.572 29.779 29.762 -0.925 0.000 1.446 146 H HN 0.494 nan 8.280 nan 0.000 0.599 147 D N 0.759 121.147 120.400 -0.019 0.000 2.349 147 D HA 0.067 4.707 4.640 -0.000 0.000 0.224 147 D C 0.109 176.470 176.300 0.102 0.000 1.029 147 D CA 0.353 54.377 54.000 0.040 0.000 0.879 147 D CB 0.100 40.913 40.800 0.021 0.000 0.906 147 D HN 0.387 nan 8.370 nan 0.000 0.528 148 I N 0.508 121.177 120.570 0.165 0.000 2.472 148 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 148 I C 0.307 176.552 176.117 0.214 0.000 1.016 148 I CA -0.031 61.383 61.300 0.190 0.000 1.348 148 I CB 1.408 39.545 38.000 0.229 0.000 1.417 148 I HN -0.220 nan 8.210 nan 0.000 0.521 149 T N 3.320 117.949 114.554 0.126 0.000 2.906 149 T HA 0.754 5.104 4.350 -0.000 0.000 0.295 149 T C -0.071 174.648 174.700 0.031 0.000 1.061 149 T CA -0.680 61.477 62.100 0.096 0.000 1.000 149 T CB 2.171 71.089 68.868 0.083 0.000 1.103 149 T HN 0.929 nan 8.240 nan 0.000 0.486 150 G N 0.354 109.153 108.800 -0.002 0.000 2.619 150 G HA2 0.455 4.415 3.960 -0.000 0.000 0.305 150 G HA3 0.455 4.415 3.960 -0.000 0.000 0.305 150 G C -0.335 174.542 174.900 -0.039 0.000 1.330 150 G CA -0.807 44.277 45.100 -0.026 0.000 0.789 150 G HN 0.541 nan 8.290 nan 0.000 0.487 151 K N -0.069 120.315 120.400 -0.026 0.000 2.418 151 K HA 0.192 4.512 4.320 -0.000 0.000 0.195 151 K C -0.100 176.502 176.600 0.003 0.000 1.035 151 K CA 1.060 57.340 56.287 -0.010 0.000 1.003 151 K CB 0.113 32.623 32.500 0.017 0.000 0.793 151 K HN 0.642 nan 8.250 nan 0.000 0.494 152 D N -2.922 117.470 120.400 -0.014 0.000 2.808 152 D HA -0.033 4.607 4.640 -0.000 0.000 0.294 152 D C 0.352 176.617 176.300 -0.057 0.000 1.278 152 D CA -0.710 53.293 54.000 0.006 0.000 0.756 152 D CB 0.059 40.940 40.800 0.135 0.000 1.271 152 D HN -0.189 nan 8.370 nan 0.000 0.425 153 c N -0.382 118.181 118.600 -0.061 0.000 2.403 153 c HA -0.132 4.438 4.570 -0.000 0.000 0.282 153 c C 2.437 176.427 174.090 -0.167 0.000 1.297 153 c CA 1.567 57.801 56.329 -0.159 0.000 1.785 153 c CB -1.148 41.298 42.510 -0.107 0.000 1.963 153 c HN 0.613 nan 8.230 nan 0.000 0.507 154 Q N 1.546 121.275 119.800 -0.118 0.000 2.020 154 Q HA -0.129 4.211 4.340 -0.000 0.000 0.198 154 Q C 1.853 177.777 176.000 -0.127 0.000 0.974 154 Q CA 2.100 57.815 55.803 -0.147 0.000 0.829 154 Q CB -0.678 27.960 28.738 -0.167 0.000 0.894 154 Q HN 0.590 nan 8.270 nan 0.000 0.433 155 D N -0.177 120.165 120.400 -0.097 0.000 2.126 155 D HA -0.200 4.440 4.640 -0.000 0.000 0.190 155 D C 1.881 178.127 176.300 -0.089 0.000 1.001 155 D CA 1.596 55.549 54.000 -0.078 0.000 0.841 155 D CB -0.349 40.421 40.800 -0.051 0.000 0.949 155 D HN 0.425 nan 8.370 nan 0.000 0.446 156 I N 0.302 120.799 120.570 -0.121 0.000 2.208 156 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 156 I C 2.451 178.474 176.117 -0.158 0.000 1.097 156 I CA 1.159 62.370 61.300 -0.150 0.000 1.363 156 I CB -0.234 37.595 38.000 -0.285 0.000 1.051 156 I HN 0.060 nan 8.210 nan 0.000 0.413 157 A N 0.915 123.626 122.820 -0.182 0.000 1.858 157 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 157 A C 1.985 179.511 177.584 -0.095 0.000 1.190 157 A CA 1.908 53.855 52.037 -0.149 0.000 0.617 157 A CB -0.727 18.183 19.000 -0.151 0.000 0.827 157 A HN 0.408 nan 8.150 nan 0.000 0.443 158 N N 0.254 118.900 118.700 -0.091 0.000 2.258 158 N HA -0.142 4.598 4.740 -0.000 0.000 0.187 158 N C 1.368 176.848 175.510 -0.049 0.000 1.012 158 N CA 1.356 54.366 53.050 -0.068 0.000 0.870 158 N CB -0.341 38.105 38.487 -0.069 0.000 0.977 158 N HN 0.567 nan 8.380 nan 0.000 0.434 159 K N -0.600 119.771 120.400 -0.047 0.000 2.439 159 K HA 0.039 4.359 4.320 -0.000 0.000 0.197 159 K C 1.079 177.671 176.600 -0.013 0.000 1.041 159 K CA 0.683 56.955 56.287 -0.026 0.000 0.970 159 K CB 0.255 32.744 32.500 -0.017 0.000 0.773 159 K HN 0.346 nan 8.250 nan 0.000 0.479 160 G N 0.384 109.172 108.800 -0.021 0.000 2.617 160 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.197 160 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.197 160 G C 0.173 175.074 174.900 0.001 0.000 1.017 160 G CA -0.273 44.823 45.100 -0.006 0.000 0.713 160 G HN 0.397 nan 8.290 nan 0.000 0.481 161 A N 0.566 123.388 122.820 0.005 0.000 2.603 161 A HA 0.436 4.756 4.320 -0.000 0.000 0.235 161 A C 1.281 178.860 177.584 -0.008 0.000 1.035 161 A CA 1.536 53.589 52.037 0.026 0.000 0.755 161 A CB 0.267 19.252 19.000 -0.025 0.000 0.954 161 A HN 0.288 nan 8.150 nan 0.000 0.511 162 K N 0.191 120.604 120.400 0.021 0.000 2.450 162 K HA 0.084 4.404 4.320 -0.000 0.000 0.206 162 K C 0.337 176.940 176.600 0.006 0.000 1.148 162 K CA 0.349 56.640 56.287 0.007 0.000 1.014 162 K CB 0.609 33.121 32.500 0.019 0.000 0.966 162 K HN 0.962 nan 8.250 nan 0.000 0.566 163 Q N 0.042 119.851 119.800 0.014 0.000 2.416 163 Q HA 0.419 4.759 4.340 -0.000 0.000 0.279 163 Q C -0.609 175.375 176.000 -0.026 0.000 1.101 163 Q CA -0.595 55.215 55.803 0.012 0.000 0.830 163 Q CB 1.273 30.044 28.738 0.056 0.000 1.402 163 Q HN -0.238 nan 8.270 nan 0.000 0.445 164 S N -0.375 115.312 115.700 -0.022 0.000 2.580 164 S HA 0.798 5.268 4.470 -0.000 0.000 0.274 164 S C 0.165 174.727 174.600 -0.063 0.000 1.329 164 S CA 0.404 58.544 58.200 -0.100 0.000 1.036 164 S CB 0.811 63.994 63.200 -0.029 0.000 0.919 164 S HN 0.935 nan 8.310 nan 0.000 0.515 165 G N 0.694 109.379 108.800 -0.191 0.000 2.323 165 G HA2 0.321 4.281 3.960 -0.000 0.000 0.291 165 G HA3 0.321 4.281 3.960 -0.000 0.000 0.291 165 G C -1.914 173.004 174.900 0.031 0.000 1.278 165 G CA -1.106 43.991 45.100 -0.004 0.000 0.860 165 G HN 0.604 nan 8.290 nan 0.000 0.504 166 L N 0.542 121.807 121.223 0.070 0.000 2.290 166 L HA 0.653 4.993 4.340 -0.000 0.000 0.284 166 L C -0.737 176.067 176.870 -0.110 0.000 1.078 166 L CA -0.501 54.364 54.840 0.042 0.000 0.815 166 L CB 0.662 42.708 42.059 -0.021 0.000 1.162 166 L HN 0.506 nan 8.230 nan 0.000 0.435 167 Y N 1.594 121.783 120.300 -0.185 0.000 2.638 167 Y HA 0.486 5.036 4.550 -0.000 0.000 0.339 167 Y C -0.557 175.213 175.900 -0.217 0.000 1.084 167 Y CA -1.036 56.946 58.100 -0.197 0.000 1.068 167 Y CB 1.699 40.077 38.460 -0.137 0.000 1.294 167 Y HN 0.243 nan 8.280 nan 0.000 0.480 168 F N 3.205 123.212 119.950 0.094 0.000 2.415 168 F HA 0.600 5.127 4.527 -0.000 0.000 0.348 168 F C 0.026 175.752 175.800 -0.123 0.000 1.119 168 F CA -0.839 57.133 58.000 -0.046 0.000 1.069 168 F CB 0.967 39.947 39.000 -0.033 0.000 1.124 168 F HN 0.257 nan 8.300 nan 0.000 0.472 169 I N 1.108 121.615 120.570 -0.104 0.000 2.646 169 I HA 0.612 4.782 4.170 -0.000 0.000 0.299 169 I C -1.273 174.592 176.117 -0.421 0.000 1.036 169 I CA -0.976 60.176 61.300 -0.247 0.000 1.074 169 I CB 2.298 40.119 38.000 -0.299 0.000 1.258 169 I HN 0.522 nan 8.210 nan 0.000 0.430 170 K N 5.837 126.102 120.400 -0.225 0.000 2.675 170 K HA 0.554 4.874 4.320 -0.000 0.000 0.224 170 K C -2.797 173.770 176.600 -0.056 0.000 1.003 170 K CA -1.414 54.785 56.287 -0.146 0.000 1.034 170 K CB 1.386 33.837 32.500 -0.081 0.000 1.218 170 K HN 0.390 nan 8.250 nan 0.000 0.507 171 P HA -0.047 nan 4.420 nan 0.000 0.272 171 P C 0.823 178.138 177.300 0.024 0.000 1.248 171 P CA -0.317 62.798 63.100 0.026 0.000 0.799 171 P CB 0.658 32.397 31.700 0.064 0.000 0.997 172 L N 0.247 121.482 121.223 0.020 0.000 1.921 172 L HA -0.191 4.149 4.340 -0.000 0.000 0.219 172 L C 1.659 178.537 176.870 0.012 0.000 1.081 172 L CA 1.841 56.689 54.840 0.014 0.000 0.771 172 L CB -0.917 41.150 42.059 0.014 0.000 0.888 172 L HN 0.361 nan 8.230 nan 0.000 0.433 173 K N 0.649 121.052 120.400 0.003 0.000 2.699 173 K HA 0.158 4.478 4.320 -0.000 0.000 0.205 173 K C 0.059 176.669 176.600 0.016 0.000 1.008 173 K CA -0.255 56.035 56.287 0.004 0.000 1.100 173 K CB -0.256 32.239 32.500 -0.008 0.000 0.878 173 K HN 0.257 nan 8.250 nan 0.000 0.496 174 A N 1.832 124.673 122.820 0.035 0.000 2.305 174 A HA 0.218 4.538 4.320 -0.000 0.000 0.322 174 A C 0.143 177.759 177.584 0.053 0.000 1.187 174 A CA -0.935 51.140 52.037 0.064 0.000 0.825 174 A CB 0.365 19.450 19.000 0.141 0.000 1.164 174 A HN 0.377 nan 8.150 nan 0.000 0.498 175 N N 0.620 119.348 118.700 0.048 0.000 2.295 175 N HA 0.322 5.062 4.740 -0.000 0.000 0.221 175 N C -0.379 175.149 175.510 0.030 0.000 1.129 175 N CA -0.055 53.013 53.050 0.031 0.000 0.836 175 N CB 0.541 39.042 38.487 0.022 0.000 1.040 175 N HN 0.540 nan 8.380 nan 0.000 0.494 176 Q N 0.612 120.447 119.800 0.058 0.000 2.507 176 Q HA 0.090 4.430 4.340 -0.000 0.000 0.248 176 Q C -1.668 174.394 176.000 0.102 0.000 0.941 176 Q CA -0.506 55.326 55.803 0.048 0.000 1.003 176 Q CB 1.154 29.919 28.738 0.046 0.000 1.517 176 Q HN 0.427 nan 8.270 nan 0.000 0.443 177 Q N 2.486 122.270 119.800 -0.028 0.000 2.392 177 Q HA 0.581 4.921 4.340 -0.000 0.000 0.262 177 Q C -0.658 175.318 176.000 -0.040 0.000 1.003 177 Q CA -0.167 55.564 55.803 -0.119 0.000 0.888 177 Q CB 0.511 29.088 28.738 -0.268 0.000 1.260 177 Q HN 0.466 nan 8.270 nan 0.000 0.435 178 F N -0.815 119.134 119.950 -0.002 0.000 2.613 178 F HA 0.580 5.107 4.527 -0.000 0.000 0.310 178 F C -1.553 174.467 175.800 0.366 0.000 1.085 178 F CA -1.851 56.215 58.000 0.110 0.000 0.945 178 F CB 0.796 39.822 39.000 0.043 0.000 1.298 178 F HN 0.503 nan 8.300 nan 0.000 0.455 179 L N 3.394 124.974 121.223 0.596 0.000 2.417 179 L HA 0.738 5.078 4.340 -0.000 0.000 0.268 179 L C -0.344 176.638 176.870 0.186 0.000 1.158 179 L CA -0.160 54.857 54.840 0.295 0.000 0.819 179 L CB 1.303 43.420 42.059 0.098 0.000 1.112 179 L HN 0.809 nan 8.230 nan 0.000 0.458 180 V N 1.684 121.642 119.914 0.074 0.000 3.206 180 V HA 0.471 4.591 4.120 -0.000 0.000 0.305 180 V C -1.503 174.653 176.094 0.104 0.000 1.257 180 V CA -1.057 61.296 62.300 0.088 0.000 1.057 180 V CB 1.413 33.306 31.823 0.117 0.000 1.075 180 V HN 0.677 nan 8.190 nan 0.000 0.443 181 Y N 1.121 121.437 120.300 0.027 0.000 2.335 181 Y HA 0.734 5.284 4.550 -0.000 0.000 0.339 181 Y C -0.125 175.850 175.900 0.125 0.000 0.987 181 Y CA -0.619 57.535 58.100 0.091 0.000 1.140 181 Y CB 0.963 39.508 38.460 0.141 0.000 1.173 181 Y HN 0.962 nan 8.280 nan 0.000 0.486 182 c N 5.955 124.242 118.600 -0.522 0.000 2.341 182 c HA 0.354 4.924 4.570 -0.000 0.000 0.338 182 c C -0.095 173.637 174.090 -0.596 0.000 1.257 182 c CA -0.703 55.358 56.329 -0.446 0.000 1.883 182 c CB 0.558 42.745 42.510 -0.539 0.000 2.334 182 c HN 0.835 nan 8.230 nan 0.000 0.524 183 E N 3.024 123.108 120.200 -0.194 0.000 2.114 183 E HA 0.559 4.909 4.350 -0.000 0.000 0.266 183 E C -1.271 175.344 176.600 0.025 0.000 0.896 183 E CA -0.172 56.206 56.400 -0.036 0.000 0.750 183 E CB 0.611 30.398 29.700 0.144 0.000 1.121 183 E HN 0.631 nan 8.360 nan 0.000 0.413 184 I N 4.705 125.257 120.570 -0.030 0.000 2.418 184 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 184 I C -0.317 175.812 176.117 0.019 0.000 1.008 184 I CA -1.017 60.273 61.300 -0.017 0.000 1.104 184 I CB 1.418 39.362 38.000 -0.094 0.000 1.264 184 I HN 0.511 nan 8.210 nan 0.000 0.438 185 D N 4.396 124.825 120.400 0.048 0.000 2.440 185 D HA 0.277 4.917 4.640 -0.000 0.000 0.258 185 D C 1.237 177.550 176.300 0.021 0.000 1.092 185 D CA -0.666 53.360 54.000 0.043 0.000 1.016 185 D CB 0.938 41.780 40.800 0.070 0.000 1.141 185 D HN 0.507 nan 8.370 nan 0.000 0.552 186 G N -0.514 108.296 108.800 0.018 0.000 2.446 186 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 186 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 186 G C 1.350 176.252 174.900 0.003 0.000 1.168 186 G CA 1.549 46.654 45.100 0.008 0.000 0.771 186 G HN 0.627 nan 8.290 nan 0.000 0.551 187 S N 0.052 115.757 115.700 0.007 0.000 2.528 187 S HA 0.248 4.718 4.470 -0.000 0.000 0.244 187 S C 1.662 176.252 174.600 -0.016 0.000 0.982 187 S CA 1.025 59.224 58.200 -0.002 0.000 0.953 187 S CB -0.587 62.617 63.200 0.007 0.000 0.754 187 S HN 1.748 nan 8.310 nan 0.000 0.529 188 G N 1.364 110.154 108.800 -0.016 0.000 2.341 188 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.278 188 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.278 188 G C -0.561 174.303 174.900 -0.060 0.000 1.111 188 G CA -0.264 44.813 45.100 -0.038 0.000 0.982 188 G HN 0.520 nan 8.290 nan 0.000 0.502 189 N N 0.063 118.736 118.700 -0.045 0.000 2.372 189 N HA 0.606 5.346 4.740 -0.000 0.000 0.291 189 N C 0.358 175.810 175.510 -0.098 0.000 1.024 189 N CA 0.254 53.243 53.050 -0.101 0.000 0.873 189 N CB 1.919 40.361 38.487 -0.074 0.000 1.206 189 N HN 0.522 nan 8.380 nan 0.000 0.486 190 G N 1.575 110.263 108.800 -0.187 0.000 3.005 190 G HA2 0.284 4.244 3.960 -0.000 0.000 0.342 190 G HA3 0.284 4.244 3.960 -0.000 0.000 0.342 190 G C -0.839 173.989 174.900 -0.120 0.000 1.101 190 G CA -0.515 44.496 45.100 -0.148 0.000 1.225 190 G HN 0.458 nan 8.290 nan 0.000 0.462 191 W N 2.081 123.349 121.300 -0.053 0.000 2.345 191 W HA 0.343 5.003 4.660 -0.000 0.000 0.308 191 W C 0.489 177.016 176.519 0.013 0.000 1.273 191 W CA -0.312 57.033 57.345 -0.001 0.000 1.243 191 W CB 1.112 30.570 29.460 -0.003 0.000 1.260 191 W HN 0.202 nan 8.180 nan 0.000 0.509 192 T N 3.842 118.571 114.554 0.292 0.000 2.723 192 T HA 0.267 4.617 4.350 -0.000 0.000 0.297 192 T C 0.063 174.957 174.700 0.324 0.000 0.925 192 T CA -0.621 61.627 62.100 0.247 0.000 1.030 192 T CB 0.209 69.213 68.868 0.226 0.000 0.905 192 T HN 0.042 nan 8.240 nan 0.000 0.502 193 V N 5.383 125.496 119.914 0.331 0.000 2.498 193 V HA 0.267 4.387 4.120 -0.000 0.000 0.279 193 V C 0.634 176.975 176.094 0.411 0.000 1.048 193 V CA -0.308 62.168 62.300 0.293 0.000 0.967 193 V CB 0.259 32.308 31.823 0.377 0.000 0.988 193 V HN 0.962 nan 8.190 nan 0.000 0.473 194 F N 1.214 121.269 119.950 0.174 0.000 2.728 194 F HA 0.517 5.044 4.527 -0.000 0.000 0.314 194 F C 0.280 175.999 175.800 -0.134 0.000 1.094 194 F CA -0.198 57.856 58.000 0.089 0.000 1.217 194 F CB 0.241 39.186 39.000 -0.091 0.000 1.056 194 F HN 0.447 nan 8.300 nan 0.000 0.577 195 Q N 1.768 121.387 119.800 -0.300 0.000 2.418 195 Q HA 0.545 4.885 4.340 -0.000 0.000 0.282 195 Q C -1.986 173.697 176.000 -0.527 0.000 1.044 195 Q CA -0.617 55.045 55.803 -0.236 0.000 0.813 195 Q CB 2.894 31.776 28.738 0.241 0.000 1.428 195 Q HN 0.243 nan 8.270 nan 0.000 0.402 196 K N 1.636 121.782 120.400 -0.422 0.000 2.580 196 K HA 0.467 4.787 4.320 -0.000 0.000 0.258 196 K C -1.909 174.609 176.600 -0.137 0.000 0.936 196 K CA -0.335 55.736 56.287 -0.361 0.000 0.852 196 K CB 1.126 33.288 32.500 -0.562 0.000 1.329 196 K HN 0.493 nan 8.250 nan 0.000 0.430 197 R N 4.050 124.478 120.500 -0.119 0.000 2.686 197 R HA 0.559 4.899 4.340 -0.000 0.000 0.283 197 R C -0.267 176.012 176.300 -0.034 0.000 0.978 197 R CA -0.739 55.330 56.100 -0.052 0.000 0.897 197 R CB 1.191 31.442 30.300 -0.081 0.000 1.192 197 R HN 0.627 nan 8.270 nan 0.000 0.457 198 L N -1.790 119.423 121.223 -0.017 0.000 3.174 198 L HA 0.376 4.716 4.340 -0.000 0.000 0.313 198 L C -0.464 176.333 176.870 -0.121 0.000 1.021 198 L CA -0.091 54.719 54.840 -0.049 0.000 1.269 198 L CB -0.059 41.948 42.059 -0.085 0.000 2.173 198 L HN 0.519 nan 8.230 nan 0.000 0.591 199 D N -0.327 119.864 120.400 -0.349 0.000 2.753 199 D HA 0.515 5.155 4.640 -0.000 0.000 0.224 199 D C 0.737 176.464 176.300 -0.957 0.000 1.213 199 D CA -0.073 53.526 54.000 -0.668 0.000 0.833 199 D CB 1.185 41.821 40.800 -0.273 0.000 1.607 199 D HN 0.111 nan 8.370 nan 0.000 0.463 200 G N 0.048 108.083 108.800 -1.276 0.000 3.194 200 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.208 200 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.208 200 G C 1.130 175.901 174.900 -0.214 0.000 1.240 200 G CA 0.612 45.333 45.100 -0.631 0.000 1.044 200 G HN 0.549 nan 8.290 nan 0.000 0.495 201 S N -0.456 115.140 115.700 -0.174 0.000 2.365 201 S HA -0.107 4.363 4.470 -0.000 0.000 0.221 201 S C 1.063 175.687 174.600 0.041 0.000 1.037 201 S CA 0.994 59.166 58.200 -0.046 0.000 1.060 201 S CB -0.389 62.795 63.200 -0.026 0.000 0.974 201 S HN 0.087 nan 8.310 nan 0.000 0.427 202 V N 3.301 123.298 119.914 0.137 0.000 2.546 202 V HA 0.348 4.468 4.120 -0.000 0.000 0.284 202 V C 0.005 176.230 176.094 0.220 0.000 1.050 202 V CA -0.673 61.742 62.300 0.192 0.000 0.981 202 V CB 1.192 33.191 31.823 0.293 0.000 0.990 202 V HN 0.454 nan 8.190 nan 0.000 0.474 203 D N 2.841 123.277 120.400 0.061 0.000 2.325 203 D HA 0.166 4.806 4.640 -0.000 0.000 0.251 203 D C 0.181 176.427 176.300 -0.090 0.000 1.196 203 D CA -0.091 53.925 54.000 0.026 0.000 0.866 203 D CB 0.885 41.651 40.800 -0.056 0.000 1.101 203 D HN 0.382 nan 8.370 nan 0.000 0.476 204 F N 2.214 122.116 119.950 -0.080 0.000 2.765 204 F HA 0.134 4.661 4.527 -0.000 0.000 0.302 204 F C 1.622 177.387 175.800 -0.059 0.000 1.111 204 F CA -0.038 57.922 58.000 -0.067 0.000 1.359 204 F CB 0.109 39.204 39.000 0.159 0.000 1.097 204 F HN 0.241 nan 8.300 nan 0.000 0.577 205 K N 2.166 122.600 120.400 0.057 0.000 2.111 205 K HA 0.081 4.400 4.320 -0.000 0.000 0.249 205 K C -0.154 176.469 176.600 0.039 0.000 1.157 205 K CA 0.039 56.393 56.287 0.111 0.000 1.048 205 K CB -0.178 32.367 32.500 0.074 0.000 1.498 205 K HN -0.116 nan 8.250 nan 0.000 0.344 206 K N 1.500 121.935 120.400 0.058 0.000 2.316 206 K HA 0.260 4.580 4.320 -0.000 0.000 0.234 206 K C -0.072 176.714 176.600 0.309 0.000 1.054 206 K CA -0.920 55.337 56.287 -0.049 0.000 0.879 206 K CB 0.971 33.039 32.500 -0.721 0.000 1.252 206 K HN 0.595 nan 8.250 nan 0.000 0.471 207 N N -1.670 117.156 118.700 0.209 0.000 2.604 207 N HA 0.104 4.844 4.740 -0.000 0.000 0.297 207 N C 0.918 176.578 175.510 0.249 0.000 1.266 207 N CA -0.746 52.390 53.050 0.143 0.000 0.961 207 N CB 0.285 38.799 38.487 0.045 0.000 1.166 207 N HN 0.658 nan 8.380 nan 0.000 0.601 208 W N 0.173 121.467 121.300 -0.010 0.000 2.317 208 W HA -0.210 4.450 4.660 -0.000 0.000 0.318 208 W C 1.194 177.775 176.519 0.102 0.000 1.227 208 W CA 1.299 58.685 57.345 0.070 0.000 1.269 208 W CB -0.286 29.162 29.460 -0.019 0.000 1.155 208 W HN 0.476 nan 8.180 nan 0.000 0.484 209 I N 1.305 121.977 120.570 0.171 0.000 2.163 209 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 209 I C 2.624 178.745 176.117 0.007 0.000 1.085 209 I CA 1.865 63.210 61.300 0.074 0.000 1.347 209 I CB -1.294 36.770 38.000 0.107 0.000 1.044 209 I HN 0.103 nan 8.210 nan 0.000 0.408 210 Q N -1.017 118.806 119.800 0.038 0.000 2.124 210 Q HA -0.211 4.128 4.340 -0.000 0.000 0.202 210 Q C 2.220 178.276 176.000 0.094 0.000 0.977 210 Q CA 1.734 57.559 55.803 0.037 0.000 0.850 210 Q CB -0.278 28.424 28.738 -0.059 0.000 0.901 210 Q HN 0.554 nan 8.270 nan 0.000 0.429 211 Y N 0.575 120.901 120.300 0.043 0.000 2.420 211 Y HA -0.082 4.468 4.550 -0.000 0.000 0.292 211 Y C 2.414 178.160 175.900 -0.258 0.000 1.119 211 Y CA 0.816 58.894 58.100 -0.037 0.000 1.229 211 Y CB 0.289 38.603 38.460 -0.243 0.000 1.026 211 Y HN -0.028 nan 8.280 nan 0.000 0.554 212 K N 0.259 120.478 120.400 -0.301 0.000 2.103 212 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 212 K C 1.389 177.817 176.600 -0.287 0.000 1.052 212 K CA 1.442 57.437 56.287 -0.486 0.000 0.945 212 K CB 0.174 32.431 32.500 -0.404 0.000 0.722 212 K HN 0.175 nan 8.250 nan 0.000 0.443 213 E N -0.085 120.025 120.200 -0.150 0.000 2.216 213 E HA 0.105 4.455 4.350 -0.000 0.000 0.192 213 E C 0.649 177.175 176.600 -0.124 0.000 0.973 213 E CA 0.821 57.146 56.400 -0.125 0.000 0.851 213 E CB 0.613 30.276 29.700 -0.061 0.000 0.804 213 E HN 0.474 nan 8.360 nan 0.000 0.477 214 G N 1.154 109.922 108.800 -0.054 0.000 2.617 214 G HA2 0.028 3.988 3.960 -0.000 0.000 0.686 214 G HA3 0.028 3.988 3.960 -0.000 0.000 0.686 214 G C -0.608 174.279 174.900 -0.022 0.000 1.214 214 G CA -0.452 44.596 45.100 -0.087 0.000 0.796 214 G HN 0.131 nan 8.290 nan 0.000 0.654 215 F N -0.890 119.037 119.950 -0.038 0.000 2.754 215 F HA 0.959 5.486 4.527 -0.000 0.000 0.320 215 F C 0.867 176.619 175.800 -0.081 0.000 1.156 215 F CA -0.359 57.557 58.000 -0.139 0.000 0.950 215 F CB 0.890 39.735 39.000 -0.259 0.000 1.388 215 F HN 2.499 nan 8.300 nan 0.000 0.485 216 G N 0.395 109.304 108.800 0.182 0.000 2.725 216 G HA2 0.166 4.126 3.960 -0.000 0.000 0.220 216 G HA3 0.166 4.126 3.960 -0.000 0.000 0.220 216 G C -1.714 173.144 174.900 -0.069 0.000 1.357 216 G CA -0.294 44.919 45.100 0.188 0.000 0.866 216 G HN 1.242 nan 8.290 nan 0.000 0.548 217 H N -1.557 117.588 119.070 0.126 0.000 2.797 217 H HA 0.796 5.352 4.556 -0.000 0.000 0.362 217 H C 0.127 175.438 175.328 -0.029 0.000 1.183 217 H CA -0.776 55.291 56.048 0.033 0.000 1.197 217 H CB 1.389 31.174 29.762 0.038 0.000 1.835 217 H HN 0.539 nan 8.280 nan 0.000 0.567 218 L N 1.476 122.718 121.223 0.032 0.000 2.333 218 L HA 0.506 4.846 4.340 -0.000 0.000 0.280 218 L C -0.414 176.478 176.870 0.038 0.000 1.004 218 L CA -0.779 54.014 54.840 -0.078 0.000 0.820 218 L CB 1.515 43.471 42.059 -0.173 0.000 1.247 218 L HN 0.667 nan 8.230 nan 0.000 0.416 219 S N 1.416 117.147 115.700 0.052 0.000 2.503 219 S HA 0.550 5.020 4.470 -0.000 0.000 0.301 219 S C -2.342 172.350 174.600 0.154 0.000 1.087 219 S CA -1.508 56.732 58.200 0.067 0.000 1.042 219 S CB 2.184 65.403 63.200 0.031 0.000 1.043 219 S HN 0.310 nan 8.310 nan 0.000 0.489 220 P HA -0.007 nan 4.420 nan 0.000 0.223 220 P C 1.292 178.771 177.300 0.297 0.000 1.151 220 P CA 1.037 64.279 63.100 0.237 0.000 0.787 220 P CB -0.156 31.621 31.700 0.128 0.000 0.788 221 T N -5.606 109.053 114.554 0.176 0.000 3.107 221 T HA 0.272 4.622 4.350 -0.000 0.000 0.249 221 T C 1.478 176.217 174.700 0.064 0.000 1.096 221 T CA 0.324 62.503 62.100 0.131 0.000 1.012 221 T CB -1.024 67.881 68.868 0.062 0.000 0.977 221 T HN 0.180 nan 8.240 nan 0.000 0.527 222 G N 2.366 111.123 108.800 -0.072 0.000 2.341 222 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.292 222 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.292 222 G C 0.554 175.325 174.900 -0.215 0.000 1.021 222 G CA 0.696 45.505 45.100 -0.485 0.000 0.905 222 G HN 1.054 nan 8.290 nan 0.000 0.508 223 T N -3.251 111.247 114.554 -0.093 0.000 3.215 223 T HA 0.526 4.876 4.350 -0.000 0.000 0.271 223 T C 0.513 175.195 174.700 -0.031 0.000 1.012 223 T CA 0.611 62.677 62.100 -0.058 0.000 0.899 223 T CB 1.157 70.006 68.868 -0.032 0.000 1.089 223 T HN 0.566 nan 8.240 nan 0.000 0.552 224 T N 1.506 116.056 114.554 -0.007 0.000 2.829 224 T HA 0.374 4.724 4.350 -0.000 0.000 0.280 224 T C -0.711 174.085 174.700 0.160 0.000 0.999 224 T CA -0.601 61.547 62.100 0.081 0.000 0.983 224 T CB 1.371 70.309 68.868 0.117 0.000 0.968 224 T HN 0.330 nan 8.240 nan 0.000 0.446 225 E N 3.275 123.583 120.200 0.180 0.000 2.331 225 E HA 0.548 4.898 4.350 -0.000 0.000 0.272 225 E C -0.645 176.197 176.600 0.403 0.000 1.036 225 E CA -0.285 56.249 56.400 0.223 0.000 0.864 225 E CB 0.942 30.799 29.700 0.262 0.000 1.035 225 E HN 0.568 nan 8.360 nan 0.000 0.408 226 F N -0.115 120.004 119.950 0.281 0.000 3.122 226 F HA 0.552 5.079 4.527 -0.000 0.000 0.325 226 F C -2.155 173.771 175.800 0.210 0.000 1.162 226 F CA -1.235 56.859 58.000 0.157 0.000 0.876 226 F CB 1.312 40.345 39.000 0.056 0.000 1.429 226 F HN 0.515 nan 8.300 nan 0.000 0.484 227 W N 4.063 125.392 121.300 0.048 0.000 2.957 227 W HA 0.533 5.193 4.660 -0.000 0.000 0.327 227 W C -2.012 174.486 176.519 -0.035 0.000 1.039 227 W CA -0.893 56.374 57.345 -0.130 0.000 1.257 227 W CB 1.641 30.592 29.460 -0.849 0.000 1.238 227 W HN 0.895 nan 8.180 nan 0.000 0.406 228 L N 4.720 125.874 121.223 -0.115 0.000 2.482 228 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 228 L C 1.147 177.698 176.870 -0.531 0.000 1.228 228 L CA 1.056 55.773 54.840 -0.205 0.000 0.827 228 L CB 0.492 42.543 42.059 -0.014 0.000 1.099 228 L HN 0.502 nan 8.230 nan 0.000 0.494 229 G N 1.997 110.564 108.800 -0.388 0.000 2.491 229 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.238 229 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.238 229 G C 0.712 175.302 174.900 -0.515 0.000 1.277 229 G CA -0.253 44.611 45.100 -0.394 0.000 0.851 229 G HN 0.846 nan 8.290 nan 0.000 0.573 230 N N 0.628 119.002 118.700 -0.543 0.000 2.069 230 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 230 N C 2.073 177.146 175.510 -0.729 0.000 1.031 230 N CA 1.463 54.023 53.050 -0.818 0.000 0.852 230 N CB -0.107 37.471 38.487 -1.516 0.000 1.018 230 N HN 0.738 nan 8.380 nan 0.000 0.423 231 E N 1.591 121.423 120.200 -0.612 0.000 2.058 231 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 231 E C 1.644 178.148 176.600 -0.160 0.000 0.997 231 E CA 1.502 57.827 56.400 -0.126 0.000 0.801 231 E CB -0.022 29.645 29.700 -0.056 0.000 0.746 231 E HN 0.307 nan 8.360 nan 0.000 0.450 232 K N -0.038 120.135 120.400 -0.378 0.000 2.032 232 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 232 K C 2.315 178.776 176.600 -0.232 0.000 1.048 232 K CA 1.714 57.698 56.287 -0.504 0.000 0.927 232 K CB -0.330 31.696 32.500 -0.790 0.000 0.712 232 K HN 0.239 nan 8.250 nan 0.000 0.441 233 I N 0.516 120.914 120.570 -0.287 0.000 2.226 233 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 233 I C 2.662 178.673 176.117 -0.177 0.000 1.100 233 I CA 1.400 62.533 61.300 -0.278 0.000 1.374 233 I CB -0.485 37.206 38.000 -0.516 0.000 1.057 233 I HN 0.263 nan 8.210 nan 0.000 0.413 234 H N 1.810 120.771 119.070 -0.182 0.000 2.290 234 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 234 H C 2.108 177.385 175.328 -0.086 0.000 1.087 234 H CA 1.948 57.946 56.048 -0.083 0.000 1.291 234 H CB -0.512 29.305 29.762 0.090 0.000 1.369 234 H HN 0.178 nan 8.280 nan 0.000 0.492 235 L N -0.324 120.687 121.223 -0.353 0.000 2.012 235 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 235 L C 2.747 179.495 176.870 -0.203 0.000 1.073 235 L CA 1.667 56.317 54.840 -0.316 0.000 0.748 235 L CB -0.507 41.500 42.059 -0.086 0.000 0.891 235 L HN 0.327 nan 8.230 nan 0.000 0.431 236 I N -0.243 120.246 120.570 -0.135 0.000 2.113 236 I HA -0.289 3.881 4.170 -0.000 0.000 0.238 236 I C 2.810 178.643 176.117 -0.473 0.000 1.070 236 I CA 1.727 62.925 61.300 -0.169 0.000 1.332 236 I CB -0.538 37.403 38.000 -0.099 0.000 1.044 236 I HN 0.340 nan 8.210 nan 0.000 0.402 237 S N -0.247 115.134 115.700 -0.532 0.000 2.423 237 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 237 S C 1.809 176.225 174.600 -0.306 0.000 1.014 237 S CA 1.476 59.291 58.200 -0.641 0.000 0.965 237 S CB -0.855 62.075 63.200 -0.450 0.000 0.785 237 S HN 0.629 nan 8.310 nan 0.000 0.495 238 T N -0.885 113.521 114.554 -0.247 0.000 3.010 238 T HA 0.178 4.528 4.350 -0.000 0.000 0.257 238 T C 1.745 176.393 174.700 -0.086 0.000 1.020 238 T CA 0.300 62.320 62.100 -0.134 0.000 0.938 238 T CB -0.253 68.518 68.868 -0.161 0.000 1.049 238 T HN 0.613 nan 8.240 nan 0.000 0.522 239 Q N 2.397 122.143 119.800 -0.090 0.000 2.290 239 Q HA -0.140 4.200 4.340 -0.000 0.000 0.211 239 Q C 0.838 176.853 176.000 0.025 0.000 0.991 239 Q CA 1.607 57.394 55.803 -0.027 0.000 0.893 239 Q CB -0.458 28.287 28.738 0.013 0.000 0.913 239 Q HN 0.694 nan 8.270 nan 0.000 0.428 240 S N -3.135 112.607 115.700 0.070 0.000 2.636 240 S HA 0.689 5.159 4.470 -0.000 0.000 0.268 240 S C 0.524 175.169 174.600 0.074 0.000 1.159 240 S CA -0.643 57.595 58.200 0.063 0.000 0.815 240 S CB 0.693 63.929 63.200 0.061 0.000 1.130 240 S HN 0.212 nan 8.310 nan 0.000 0.471 241 A N 1.258 124.109 122.820 0.051 0.000 1.863 241 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 241 A C 1.227 178.849 177.584 0.064 0.000 1.233 241 A CA 2.125 54.192 52.037 0.050 0.000 0.655 241 A CB -2.109 16.911 19.000 0.033 0.000 0.839 241 A HN 1.666 nan 8.150 nan 0.000 0.454 242 I N -0.535 120.062 120.570 0.044 0.000 3.076 242 I HA 0.122 4.292 4.170 -0.000 0.000 0.321 242 I C -2.116 174.040 176.117 0.064 0.000 1.216 242 I CA -1.535 59.780 61.300 0.025 0.000 1.460 242 I CB -0.755 37.220 38.000 -0.042 0.000 1.313 242 I HN 0.200 nan 8.210 nan 0.000 0.546 243 P HA 0.309 nan 4.420 nan 0.000 0.282 243 P C -1.295 176.059 177.300 0.091 0.000 1.259 243 P CA -0.154 63.038 63.100 0.152 0.000 0.826 243 P CB 0.832 32.636 31.700 0.173 0.000 1.064 244 Y N 0.042 120.387 120.300 0.076 0.000 2.596 244 Y HA 0.636 5.186 4.550 -0.000 0.000 0.326 244 Y C 0.581 176.502 175.900 0.034 0.000 1.167 244 Y CA -0.439 57.719 58.100 0.096 0.000 1.246 244 Y CB 1.503 40.064 38.460 0.169 0.000 1.347 244 Y HN 0.481 nan 8.280 nan 0.000 0.515 245 A N 1.255 124.217 122.820 0.236 0.000 2.449 245 A HA 0.687 5.007 4.320 -0.000 0.000 0.302 245 A C -2.135 175.592 177.584 0.238 0.000 1.048 245 A CA -0.625 51.464 52.037 0.087 0.000 0.708 245 A CB 1.318 20.313 19.000 -0.008 0.000 1.274 245 A HN 0.659 nan 8.150 nan 0.000 0.410 246 L N 1.338 122.655 121.223 0.156 0.000 2.334 246 L HA 0.845 5.185 4.340 -0.000 0.000 0.276 246 L C -0.017 176.930 176.870 0.127 0.000 1.014 246 L CA -0.394 54.473 54.840 0.045 0.000 0.815 246 L CB 1.501 43.282 42.059 -0.464 0.000 1.268 246 L HN 0.752 nan 8.230 nan 0.000 0.428 247 R N 4.164 124.705 120.500 0.069 0.000 2.388 247 R HA 0.608 4.948 4.340 -0.000 0.000 0.314 247 R C -1.896 174.232 176.300 -0.287 0.000 0.959 247 R CA -0.613 55.414 56.100 -0.122 0.000 0.851 247 R CB 1.486 31.559 30.300 -0.378 0.000 1.168 247 R HN 0.587 nan 8.270 nan 0.000 0.472 248 V N 4.291 124.043 119.914 -0.269 0.000 2.432 248 V HA 0.219 4.339 4.120 -0.000 0.000 0.271 248 V C -0.021 175.780 176.094 -0.488 0.000 1.046 248 V CA -0.103 61.956 62.300 -0.401 0.000 0.945 248 V CB 1.285 32.776 31.823 -0.554 0.000 0.992 248 V HN 0.772 nan 8.190 nan 0.000 0.471 249 E N 5.324 125.248 120.200 -0.461 0.000 2.191 249 E HA 0.614 4.964 4.350 -0.000 0.000 0.263 249 E C -1.392 174.960 176.600 -0.413 0.000 0.881 249 E CA -0.538 55.593 56.400 -0.448 0.000 0.757 249 E CB 1.371 30.830 29.700 -0.403 0.000 1.147 249 E HN 0.592 nan 8.360 nan 0.000 0.414 250 L N 2.568 123.510 121.223 -0.468 0.000 2.286 250 L HA 0.671 5.011 4.340 -0.000 0.000 0.265 250 L C -0.264 176.452 176.870 -0.255 0.000 1.012 250 L CA -0.921 53.708 54.840 -0.351 0.000 0.818 250 L CB 1.864 43.693 42.059 -0.385 0.000 1.337 250 L HN 0.547 nan 8.230 nan 0.000 0.438 251 E N 0.576 120.748 120.200 -0.047 0.000 2.347 251 E HA 0.216 4.566 4.350 -0.000 0.000 0.285 251 E C -1.874 174.807 176.600 0.134 0.000 0.925 251 E CA -0.603 55.828 56.400 0.052 0.000 0.779 251 E CB 2.027 31.679 29.700 -0.081 0.000 1.233 251 E HN 0.726 nan 8.360 nan 0.000 0.414 252 D N 1.744 122.328 120.400 0.307 0.000 2.469 252 D HA 0.134 4.774 4.640 -0.000 0.000 0.278 252 D C 0.246 176.569 176.300 0.038 0.000 1.231 252 D CA -0.303 53.857 54.000 0.266 0.000 1.075 252 D CB 0.227 41.226 40.800 0.333 0.000 1.121 252 D HN 0.494 nan 8.370 nan 0.000 0.571 253 W N -1.395 120.038 121.300 0.222 0.000 3.400 253 W HA 0.300 4.960 4.660 -0.000 0.000 0.347 253 W C 0.375 176.963 176.519 0.116 0.000 1.218 253 W CA -0.271 57.157 57.345 0.139 0.000 1.837 253 W CB -0.581 28.950 29.460 0.120 0.000 1.067 253 W HN 0.288 nan 8.180 nan 0.000 0.701 254 N N -0.739 118.105 118.700 0.241 0.000 2.171 254 N HA 0.209 4.949 4.740 -0.000 0.000 0.212 254 N C 1.479 177.055 175.510 0.110 0.000 1.184 254 N CA 0.704 53.849 53.050 0.158 0.000 0.888 254 N CB 1.065 39.622 38.487 0.117 0.000 1.038 254 N HN 0.017 nan 8.380 nan 0.000 0.517 255 G N 0.606 109.462 108.800 0.095 0.000 2.175 255 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 255 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 255 G C 0.097 175.042 174.900 0.075 0.000 0.982 255 G CA -0.328 44.806 45.100 0.058 0.000 0.641 255 G HN 0.216 nan 8.290 nan 0.000 0.527 256 R N 0.962 121.544 120.500 0.135 0.000 2.490 256 R HA 0.566 4.906 4.340 -0.000 0.000 0.278 256 R C 0.442 176.880 176.300 0.230 0.000 1.069 256 R CA 0.711 56.924 56.100 0.189 0.000 1.080 256 R CB 0.885 31.342 30.300 0.262 0.000 1.030 256 R HN 0.439 nan 8.270 nan 0.000 0.491 257 T N -1.562 113.049 114.554 0.096 0.000 2.909 257 T HA 0.582 4.932 4.350 -0.000 0.000 0.299 257 T C -0.421 174.094 174.700 -0.310 0.000 1.073 257 T CA -0.829 61.207 62.100 -0.107 0.000 0.999 257 T CB 1.878 70.665 68.868 -0.135 0.000 1.098 257 T HN 0.600 nan 8.240 nan 0.000 0.477 258 S N 0.750 116.040 115.700 -0.682 0.000 2.697 258 S HA 0.951 5.421 4.470 -0.000 0.000 0.289 258 S C -0.462 173.756 174.600 -0.636 0.000 1.149 258 S CA -0.527 57.223 58.200 -0.751 0.000 0.850 258 S CB 1.612 63.964 63.200 -1.414 0.000 1.151 258 S HN 1.595 nan 8.310 nan 0.000 0.491 259 T N -2.657 111.604 114.554 -0.488 0.000 2.843 259 T HA 0.844 5.194 4.350 -0.000 0.000 0.302 259 T C -1.101 173.426 174.700 -0.288 0.000 1.232 259 T CA -0.633 61.217 62.100 -0.416 0.000 1.009 259 T CB 1.317 69.992 68.868 -0.322 0.000 1.254 259 T HN 1.786 nan 8.240 nan 0.000 0.504 260 A N 1.524 124.197 122.820 -0.245 0.000 2.381 260 A HA 0.732 5.052 4.320 -0.000 0.000 0.299 260 A C -1.529 175.997 177.584 -0.096 0.000 1.049 260 A CA -0.767 51.263 52.037 -0.011 0.000 0.715 260 A CB 1.200 20.370 19.000 0.284 0.000 1.222 260 A HN 0.833 nan 8.150 nan 0.000 0.428 261 D N 0.605 120.808 120.400 -0.328 0.000 2.256 261 D HA 0.630 5.270 4.640 -0.000 0.000 0.246 261 D C -1.426 174.601 176.300 -0.455 0.000 1.042 261 D CA 0.383 54.244 54.000 -0.231 0.000 0.841 261 D CB 1.215 41.912 40.800 -0.173 0.000 1.223 261 D HN 0.411 nan 8.370 nan 0.000 0.470 262 Y N 0.471 120.712 120.300 -0.099 0.000 2.391 262 Y HA 0.600 5.150 4.550 -0.000 0.000 0.341 262 Y C 0.143 175.916 175.900 -0.211 0.000 0.965 262 Y CA -1.272 56.757 58.100 -0.119 0.000 1.067 262 Y CB 1.801 40.179 38.460 -0.137 0.000 1.199 262 Y HN 0.418 nan 8.280 nan 0.000 0.450 263 A N 2.719 125.331 122.820 -0.347 0.000 2.316 263 A HA 0.636 4.956 4.320 -0.000 0.000 0.284 263 A C 0.146 177.479 177.584 -0.418 0.000 1.115 263 A CA -0.608 50.941 52.037 -0.813 0.000 0.812 263 A CB 0.187 18.348 19.000 -1.399 0.000 1.064 263 A HN 0.930 nan 8.150 nan 0.000 0.489 264 M N 0.167 119.531 119.600 -0.394 0.000 2.297 264 M HA -0.162 4.317 4.480 -0.000 0.000 0.200 264 M C -0.444 175.912 176.300 0.093 0.000 0.414 264 M CA 0.397 55.655 55.300 -0.070 0.000 0.449 264 M CB -1.956 30.621 32.600 -0.039 0.000 1.436 264 M HN 0.654 nan 8.290 nan 0.000 0.912 265 F N 1.183 121.145 119.950 0.021 0.000 2.506 265 F HA 0.511 5.038 4.527 -0.000 0.000 0.371 265 F C 0.479 176.315 175.800 0.059 0.000 1.078 265 F CA 0.130 58.176 58.000 0.077 0.000 1.195 265 F CB 0.328 39.400 39.000 0.121 0.000 1.099 265 F HN 0.124 nan 8.300 nan 0.000 0.548 266 K N 3.548 123.542 120.400 -0.677 0.000 2.482 266 K HA 0.738 5.058 4.320 -0.000 0.000 0.257 266 K C -1.646 174.524 176.600 -0.717 0.000 0.969 266 K CA -0.791 55.158 56.287 -0.563 0.000 0.842 266 K CB 2.492 34.869 32.500 -0.206 0.000 1.359 266 K HN 0.345 nan 8.250 nan 0.000 0.441 267 V N 1.762 121.426 119.914 -0.417 0.000 2.483 267 V HA 0.521 4.641 4.120 -0.000 0.000 0.297 267 V C 0.346 176.483 176.094 0.073 0.000 1.027 267 V CA -1.012 61.179 62.300 -0.181 0.000 0.855 267 V CB 1.668 33.421 31.823 -0.118 0.000 0.995 267 V HN 0.880 nan 8.190 nan 0.000 0.424 268 G N 5.963 114.772 108.800 0.016 0.000 2.699 268 G HA2 0.382 4.342 3.960 -0.000 0.000 0.246 268 G HA3 0.382 4.342 3.960 -0.000 0.000 0.246 268 G C -2.358 172.265 174.900 -0.461 0.000 1.219 268 G CA -0.654 44.386 45.100 -0.100 0.000 0.866 268 G HN 0.537 nan 8.290 nan 0.000 0.572 269 P HA 0.106 nan 4.420 nan 0.000 0.274 269 P C 0.470 177.269 177.300 -0.834 0.000 1.246 269 P CA -0.264 62.247 63.100 -0.981 0.000 0.795 269 P CB 1.368 32.759 31.700 -0.515 0.000 1.006 270 E N 1.311 120.907 120.200 -1.007 0.000 2.160 270 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 270 E C 1.821 178.195 176.600 -0.377 0.000 0.991 270 E CA 1.499 57.301 56.400 -0.998 0.000 0.810 270 E CB -0.568 28.849 29.700 -0.472 0.000 0.742 270 E HN 0.469 nan 8.360 nan 0.000 0.466 271 A N 0.703 123.361 122.820 -0.269 0.000 2.024 271 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 271 A C 1.632 179.136 177.584 -0.134 0.000 1.164 271 A CA 1.714 53.659 52.037 -0.153 0.000 0.643 271 A CB -0.183 18.748 19.000 -0.115 0.000 0.806 271 A HN 0.328 nan 8.150 nan 0.000 0.451 272 D N -0.786 119.514 120.400 -0.167 0.000 2.643 272 D HA 0.163 4.803 4.640 -0.000 0.000 0.244 272 D C -0.178 176.104 176.300 -0.030 0.000 1.257 272 D CA -0.199 53.747 54.000 -0.090 0.000 0.831 272 D CB -0.227 40.524 40.800 -0.082 0.000 1.043 272 D HN 0.058 nan 8.370 nan 0.000 0.488 273 K N 0.609 121.001 120.400 -0.012 0.000 3.012 273 K HA -0.284 4.036 4.320 -0.000 0.000 0.259 273 K C -0.452 176.378 176.600 0.383 0.000 0.989 273 K CA 0.493 56.944 56.287 0.273 0.000 0.728 273 K CB -3.018 29.632 32.500 0.250 0.000 1.260 273 K HN 0.646 nan 8.250 nan 0.000 0.480 274 Y N -1.416 118.994 120.300 0.182 0.000 3.001 274 Y HA -0.331 4.219 4.550 -0.000 0.000 0.207 274 Y C 1.111 177.200 175.900 0.315 0.000 1.231 274 Y CA 0.918 59.085 58.100 0.112 0.000 1.024 274 Y CB -1.278 37.168 38.460 -0.024 0.000 1.267 274 Y HN 0.339 nan 8.280 nan 0.000 0.501 275 R N 1.329 122.007 120.500 0.296 0.000 2.698 275 R HA 0.301 4.641 4.340 -0.000 0.000 0.266 275 R C -0.017 176.372 176.300 0.149 0.000 1.026 275 R CA -0.331 55.936 56.100 0.279 0.000 1.102 275 R CB 0.411 30.779 30.300 0.112 0.000 0.978 275 R HN 0.506 nan 8.270 nan 0.000 0.436 276 L N 4.010 125.186 121.223 -0.080 0.000 2.275 276 L HA 0.396 4.736 4.340 -0.000 0.000 0.288 276 L C -0.814 175.887 176.870 -0.281 0.000 1.046 276 L CA -0.151 54.383 54.840 -0.511 0.000 0.805 276 L CB 1.518 42.688 42.059 -1.480 0.000 1.193 276 L HN 0.879 nan 8.230 nan 0.000 0.426 277 T N 1.743 116.167 114.554 -0.217 0.000 2.971 277 T HA 0.564 4.914 4.350 -0.000 0.000 0.304 277 T C -1.009 173.717 174.700 0.044 0.000 1.038 277 T CA -0.560 61.473 62.100 -0.111 0.000 1.007 277 T CB 1.307 70.112 68.868 -0.105 0.000 1.055 277 T HN 0.589 nan 8.240 nan 0.000 0.451 278 Y N 1.066 121.380 120.300 0.024 0.000 2.524 278 Y HA 0.840 5.390 4.550 -0.000 0.000 0.347 278 Y C 0.835 176.790 175.900 0.091 0.000 1.005 278 Y CA -1.154 57.011 58.100 0.108 0.000 1.025 278 Y CB 1.207 39.829 38.460 0.270 0.000 1.275 278 Y HN 0.676 nan 8.280 nan 0.000 0.460 279 A N 2.247 125.148 122.820 0.134 0.000 1.897 279 A HA 0.241 4.561 4.320 -0.000 0.000 0.215 279 A C -0.289 177.464 177.584 0.281 0.000 1.181 279 A CA 1.974 54.066 52.037 0.092 0.000 0.620 279 A CB -0.660 18.355 19.000 0.024 0.000 0.821 279 A HN 1.146 nan 8.150 nan 0.000 0.443 280 Y N -5.629 114.958 120.300 0.479 0.000 2.717 280 Y HA 0.505 5.055 4.550 -0.000 0.000 0.345 280 Y C -0.977 175.238 175.900 0.525 0.000 1.187 280 Y CA -2.628 55.781 58.100 0.516 0.000 1.128 280 Y CB -0.258 38.374 38.460 0.286 0.000 1.360 280 Y HN 0.117 nan 8.280 nan 0.000 0.467 281 F N 2.897 123.143 119.950 0.494 0.000 2.529 281 F HA 0.583 5.110 4.527 -0.000 0.000 0.365 281 F C 0.600 176.498 175.800 0.164 0.000 1.102 281 F CA 0.099 58.083 58.000 -0.027 0.000 1.271 281 F CB 1.286 40.279 39.000 -0.012 0.000 1.120 281 F HN 0.812 nan 8.300 nan 0.000 0.579 282 A N 4.938 127.428 122.820 -0.550 0.000 2.630 282 A HA 0.592 4.912 4.320 -0.000 0.000 0.290 282 A C 0.711 177.905 177.584 -0.650 0.000 1.267 282 A CA 0.195 52.058 52.037 -0.290 0.000 0.950 282 A CB -1.198 17.770 19.000 -0.053 0.000 1.144 282 A HN 1.820 nan 8.150 nan 0.000 0.527 283 G N -1.622 106.264 108.800 -1.523 0.000 2.781 283 G HA2 0.507 4.466 3.960 -0.000 0.000 0.683 283 G HA3 0.507 4.466 3.960 -0.000 0.000 0.683 283 G C 0.226 174.686 174.900 -0.734 0.000 1.390 283 G CA -0.330 44.158 45.100 -1.020 0.000 0.850 283 G HN 2.406 nan 8.290 nan 0.000 0.557 284 G N -0.299 108.373 108.800 -0.212 0.000 2.322 284 G HA2 0.574 4.534 3.960 -0.000 0.000 0.289 284 G HA3 0.574 4.534 3.960 -0.000 0.000 0.289 284 G C 0.089 175.020 174.900 0.052 0.000 1.687 284 G CA 0.630 45.678 45.100 -0.087 0.000 0.944 284 G HN 1.633 nan 8.290 nan 0.000 0.718 285 D N 0.089 120.465 120.400 -0.041 0.000 2.371 285 D HA 0.137 4.777 4.640 -0.000 0.000 0.234 285 D C 1.720 177.971 176.300 -0.081 0.000 1.049 285 D CA 0.840 54.830 54.000 -0.016 0.000 0.907 285 D CB 0.257 41.031 40.800 -0.042 0.000 0.891 285 D HN 0.730 nan 8.370 nan 0.000 0.531 286 A N 0.103 122.849 122.820 -0.123 0.000 2.220 286 A HA 0.538 4.858 4.320 -0.000 0.000 0.211 286 A C 1.322 179.144 177.584 0.396 0.000 1.176 286 A CA 0.564 52.501 52.037 -0.166 0.000 0.834 286 A CB -0.158 18.544 19.000 -0.497 0.000 0.868 286 A HN 0.537 nan 8.150 nan 0.000 0.488 287 G N -0.469 108.558 108.800 0.378 0.000 2.757 287 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.638 287 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.638 287 G C -0.756 174.169 174.900 0.042 0.000 1.344 287 G CA -0.051 45.214 45.100 0.274 0.000 0.855 287 G HN 0.447 nan 8.290 nan 0.000 0.537 288 D N 0.441 120.505 120.400 -0.561 0.000 2.505 288 D HA 0.647 5.287 4.640 -0.000 0.000 0.242 288 D C 1.318 177.424 176.300 -0.323 0.000 1.136 288 D CA 0.755 54.272 54.000 -0.806 0.000 0.954 288 D CB 0.415 40.358 40.800 -1.428 0.000 1.002 288 D HN 0.924 nan 8.370 nan 0.000 0.512 289 A N 2.874 125.356 122.820 -0.564 0.000 2.015 289 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 289 A C 1.504 179.003 177.584 -0.142 0.000 1.163 289 A CA 0.682 52.258 52.037 -0.769 0.000 0.646 289 A CB -0.572 17.146 19.000 -2.136 0.000 0.806 289 A HN 0.509 nan 8.150 nan 0.000 0.448 290 F N 0.076 119.975 119.950 -0.084 0.000 2.546 290 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 290 F C 1.705 177.692 175.800 0.312 0.000 1.120 290 F CA 0.831 58.959 58.000 0.214 0.000 1.456 290 F CB -0.816 38.224 39.000 0.066 0.000 1.088 290 F HN 0.346 nan 8.300 nan 0.000 0.572 291 D N -0.614 120.014 120.400 0.380 0.000 2.355 291 D HA 0.269 4.908 4.640 -0.000 0.000 0.218 291 D C 1.081 177.493 176.300 0.187 0.000 1.004 291 D CA 1.063 55.230 54.000 0.277 0.000 0.880 291 D CB 0.177 41.071 40.800 0.157 0.000 0.911 291 D HN 0.285 nan 8.370 nan 0.000 0.528 292 G N -0.765 108.155 108.800 0.201 0.000 2.661 292 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.685 292 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.685 292 G C -1.079 173.933 174.900 0.187 0.000 1.298 292 G CA -0.504 44.703 45.100 0.179 0.000 0.855 292 G HN 0.208 nan 8.290 nan 0.000 0.560 293 F N 0.526 120.479 119.950 0.005 0.000 2.588 293 F HA 0.536 5.063 4.527 -0.000 0.000 0.314 293 F C -0.666 174.982 175.800 -0.254 0.000 1.134 293 F CA -0.798 57.065 58.000 -0.228 0.000 0.961 293 F CB 2.159 40.847 39.000 -0.519 0.000 1.239 293 F HN 0.593 nan 8.300 nan 0.000 0.448 294 D N 5.082 125.058 120.400 -0.708 0.000 2.348 294 D HA 0.079 4.719 4.640 -0.000 0.000 0.259 294 D C 0.488 176.618 176.300 -0.283 0.000 1.296 294 D CA 0.382 54.165 54.000 -0.363 0.000 0.931 294 D CB 0.061 40.640 40.800 -0.368 0.000 1.067 294 D HN 0.428 nan 8.370 nan 0.000 0.503 295 F N 1.754 121.793 119.950 0.148 0.000 2.615 295 F HA 0.200 4.727 4.527 -0.000 0.000 0.297 295 F C 2.346 178.222 175.800 0.127 0.000 1.124 295 F CA 0.697 58.832 58.000 0.225 0.000 1.451 295 F CB 0.418 39.522 39.000 0.172 0.000 1.103 295 F HN 0.623 nan 8.300 nan 0.000 0.569 296 G N -0.630 108.299 108.800 0.216 0.000 2.391 296 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.204 296 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.204 296 G C 0.651 175.625 174.900 0.122 0.000 1.012 296 G CA 0.294 45.477 45.100 0.139 0.000 0.651 296 G HN 0.337 nan 8.290 nan 0.000 0.494 297 D N 1.068 121.556 120.400 0.146 0.000 1.966 297 D HA 0.119 4.759 4.640 -0.000 0.000 0.292 297 D C 0.729 177.089 176.300 0.099 0.000 1.078 297 D CA 0.628 54.693 54.000 0.109 0.000 0.850 297 D CB -0.154 40.706 40.800 0.100 0.000 1.006 297 D HN 0.170 nan 8.370 nan 0.000 0.362 298 D N -0.610 119.854 120.400 0.106 0.000 2.423 298 D HA -0.006 4.634 4.640 -0.000 0.000 0.238 298 D C -1.602 174.768 176.300 0.116 0.000 1.142 298 D CA -1.063 53.003 54.000 0.110 0.000 0.884 298 D CB 1.285 42.166 40.800 0.135 0.000 1.199 298 D HN 0.143 nan 8.370 nan 0.000 0.438 299 P HA -0.051 nan 4.420 nan 0.000 0.244 299 P C 0.567 177.915 177.300 0.080 0.000 1.211 299 P CA 0.448 63.588 63.100 0.067 0.000 0.760 299 P CB 0.040 31.763 31.700 0.038 0.000 0.961 300 S N -2.784 113.002 115.700 0.142 0.000 2.559 300 S HA 0.091 4.561 4.470 -0.000 0.000 0.226 300 S C 1.257 176.013 174.600 0.259 0.000 1.000 300 S CA -0.375 57.931 58.200 0.177 0.000 0.948 300 S CB -0.420 62.922 63.200 0.236 0.000 0.870 300 S HN -0.141 nan 8.310 nan 0.000 0.497 301 D N 3.097 123.642 120.400 0.243 0.000 2.160 301 D HA -0.212 4.428 4.640 -0.000 0.000 0.189 301 D C 1.686 178.171 176.300 0.307 0.000 1.003 301 D CA 1.646 55.824 54.000 0.296 0.000 0.846 301 D CB -0.252 40.757 40.800 0.348 0.000 0.949 301 D HN 0.521 nan 8.370 nan 0.000 0.446 302 K N -0.519 120.010 120.400 0.215 0.000 2.063 302 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 302 K C 2.197 178.885 176.600 0.148 0.000 1.048 302 K CA 0.918 57.296 56.287 0.152 0.000 0.928 302 K CB -0.303 32.219 32.500 0.036 0.000 0.713 302 K HN 0.042 nan 8.250 nan 0.000 0.442 303 F N 0.702 120.630 119.950 -0.036 0.000 2.051 303 F HA -0.161 4.366 4.527 -0.000 0.000 0.296 303 F C 1.497 177.219 175.800 -0.131 0.000 1.122 303 F CA 1.431 59.339 58.000 -0.153 0.000 1.201 303 F CB -0.603 38.188 39.000 -0.349 0.000 0.978 303 F HN -0.044 nan 8.300 nan 0.000 0.472 304 F N 0.715 120.515 119.950 -0.249 0.000 2.722 304 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 304 F C 2.136 177.758 175.800 -0.297 0.000 1.175 304 F CA 1.255 59.017 58.000 -0.397 0.000 1.462 304 F CB -1.288 37.611 39.000 -0.169 0.000 1.111 304 F HN 0.178 nan 8.300 nan 0.000 0.592 305 T N -4.079 110.464 114.554 -0.019 0.000 3.132 305 T HA 0.201 4.551 4.350 -0.000 0.000 0.274 305 T C 0.597 175.236 174.700 -0.102 0.000 1.011 305 T CA -0.001 62.095 62.100 -0.007 0.000 0.899 305 T CB -0.561 68.468 68.868 0.269 0.000 1.089 305 T HN 0.071 nan 8.240 nan 0.000 0.543 306 S N 0.539 116.134 115.700 -0.175 0.000 2.610 306 S HA 0.440 4.910 4.470 -0.000 0.000 0.273 306 S C 0.177 174.590 174.600 -0.312 0.000 1.274 306 S CA -0.502 57.646 58.200 -0.087 0.000 1.023 306 S CB 0.928 64.120 63.200 -0.013 0.000 0.962 306 S HN 0.433 nan 8.310 nan 0.000 0.523 307 H N -0.366 118.758 119.070 0.090 0.000 2.885 307 H HA 0.377 4.933 4.556 -0.000 0.000 0.260 307 H C 0.292 175.540 175.328 -0.133 0.000 0.985 307 H CA -0.269 55.741 56.048 -0.063 0.000 1.210 307 H CB -0.022 29.564 29.762 -0.293 0.000 1.466 307 H HN 0.529 nan 8.280 nan 0.000 0.493 308 N N 1.175 119.924 118.700 0.082 0.000 2.411 308 N HA 0.026 4.766 4.740 -0.000 0.000 0.261 308 N C 1.302 176.743 175.510 -0.114 0.000 1.248 308 N CA 1.535 54.525 53.050 -0.101 0.000 0.885 308 N CB 0.511 38.747 38.487 -0.418 0.000 1.062 308 N HN 0.709 nan 8.380 nan 0.000 0.471 309 G N 2.796 111.521 108.800 -0.125 0.000 2.253 309 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.251 309 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.251 309 G C 0.374 175.272 174.900 -0.002 0.000 0.998 309 G CA 0.195 45.258 45.100 -0.062 0.000 0.621 309 G HN 0.528 nan 8.290 nan 0.000 0.524 310 M N 1.133 120.739 119.600 0.010 0.000 2.250 310 M HA 0.312 4.792 4.480 -0.000 0.000 0.325 310 M C 0.966 177.420 176.300 0.256 0.000 1.084 310 M CA 0.487 55.850 55.300 0.105 0.000 1.161 310 M CB 0.173 32.848 32.600 0.124 0.000 1.481 310 M HN 0.410 nan 8.290 nan 0.000 0.449 311 Q N 0.244 120.207 119.800 0.271 0.000 2.193 311 Q HA 0.458 4.798 4.340 -0.000 0.000 0.246 311 Q C -0.990 175.232 176.000 0.370 0.000 0.959 311 Q CA -0.682 55.341 55.803 0.367 0.000 0.904 311 Q CB 1.361 30.238 28.738 0.230 0.000 1.238 311 Q HN 0.480 nan 8.270 nan 0.000 0.469 312 F N 0.475 120.537 119.950 0.187 0.000 2.410 312 F HA 0.214 4.741 4.527 -0.000 0.000 0.334 312 F C -0.243 175.648 175.800 0.150 0.000 1.134 312 F CA 0.498 58.413 58.000 -0.142 0.000 1.227 312 F CB 0.999 39.820 39.000 -0.298 0.000 1.194 312 F HN 0.307 nan 8.300 nan 0.000 0.571 313 S N 1.309 116.813 115.700 -0.327 0.000 2.536 313 S HA 0.615 5.085 4.470 -0.000 0.000 0.271 313 S C -0.852 173.687 174.600 -0.101 0.000 1.134 313 S CA -0.843 57.351 58.200 -0.009 0.000 0.897 313 S CB 1.882 65.058 63.200 -0.041 0.000 1.094 313 S HN 0.768 nan 8.310 nan 0.000 0.473 314 T N -0.879 113.760 114.554 0.141 0.000 2.887 314 T HA 0.515 4.865 4.350 -0.000 0.000 0.292 314 T C 1.223 175.980 174.700 0.095 0.000 1.087 314 T CA -1.093 61.084 62.100 0.128 0.000 1.009 314 T CB 0.871 69.877 68.868 0.230 0.000 1.203 314 T HN 0.844 nan 8.240 nan 0.000 0.518 315 W N 1.848 123.234 121.300 0.142 0.000 2.325 315 W HA -0.140 4.520 4.660 -0.000 0.000 0.299 315 W C 0.481 177.055 176.519 0.092 0.000 1.215 315 W CA 1.911 59.318 57.345 0.103 0.000 1.244 315 W CB -0.950 28.566 29.460 0.093 0.000 1.140 315 W HN 0.765 nan 8.180 nan 0.000 0.523 316 D N -0.120 119.701 120.400 -0.965 0.000 2.328 316 D HA -0.015 4.625 4.640 -0.000 0.000 0.226 316 D C -0.432 175.629 176.300 -0.398 0.000 1.066 316 D CA 0.044 53.491 54.000 -0.922 0.000 0.861 316 D CB -1.003 38.878 40.800 -1.532 0.000 0.912 316 D HN 0.349 nan 8.370 nan 0.000 0.521 317 N N 0.457 119.018 118.700 -0.231 0.000 2.732 317 N HA 0.014 4.754 4.740 -0.000 0.000 0.247 317 N C -1.758 173.677 175.510 -0.125 0.000 1.305 317 N CA -0.418 52.476 53.050 -0.260 0.000 0.762 317 N CB 0.865 39.060 38.487 -0.487 0.000 1.361 317 N HN -0.149 nan 8.380 nan 0.000 0.545 318 D N 1.723 122.065 120.400 -0.097 0.000 2.325 318 D HA 0.179 4.819 4.640 -0.000 0.000 0.251 318 D C -0.484 175.788 176.300 -0.047 0.000 1.196 318 D CA 0.272 54.250 54.000 -0.037 0.000 0.866 318 D CB 0.620 41.407 40.800 -0.021 0.000 1.101 318 D HN 0.600 nan 8.370 nan 0.000 0.476 319 N N 2.253 120.951 118.700 -0.003 0.000 2.390 319 N HA 0.084 4.824 4.740 -0.000 0.000 0.259 319 N C -1.119 174.419 175.510 0.045 0.000 1.395 319 N CA -0.571 52.487 53.050 0.013 0.000 0.852 319 N CB 0.674 39.183 38.487 0.038 0.000 1.371 319 N HN 0.390 nan 8.380 nan 0.000 0.491 320 D N -0.497 119.930 120.400 0.045 0.000 2.432 320 D HA 0.205 4.845 4.640 -0.000 0.000 0.258 320 D C 0.610 176.950 176.300 0.067 0.000 1.146 320 D CA -0.468 53.571 54.000 0.064 0.000 1.015 320 D CB 0.967 41.818 40.800 0.084 0.000 1.107 320 D HN -0.276 nan 8.370 nan 0.000 0.529 321 K N -0.368 120.078 120.400 0.077 0.000 2.446 321 K HA 0.178 4.498 4.320 -0.000 0.000 0.203 321 K C -0.591 176.054 176.600 0.074 0.000 1.027 321 K CA -0.408 55.932 56.287 0.089 0.000 1.166 321 K CB -0.489 32.094 32.500 0.138 0.000 0.869 321 K HN 0.491 nan 8.250 nan 0.000 0.504 322 F N 2.748 122.625 119.950 -0.121 0.000 2.420 322 F HA 0.055 4.582 4.527 -0.000 0.000 0.342 322 F C 1.524 177.260 175.800 -0.106 0.000 1.113 322 F CA -0.743 57.154 58.000 -0.172 0.000 1.059 322 F CB 1.093 39.988 39.000 -0.176 0.000 1.128 322 F HN 0.046 nan 8.300 nan 0.000 0.475 323 E N 3.295 123.250 120.200 -0.408 0.000 2.331 323 E HA -0.044 4.306 4.350 -0.000 0.000 0.199 323 E C 0.797 177.000 176.600 -0.663 0.000 1.008 323 E CA 0.721 56.861 56.400 -0.434 0.000 0.843 323 E CB -0.484 29.030 29.700 -0.311 0.000 0.761 323 E HN 0.674 nan 8.360 nan 0.000 0.507 324 G N 0.620 108.550 108.800 -1.450 0.000 2.702 324 G HA2 0.266 4.226 3.960 -0.000 0.000 0.254 324 G HA3 0.266 4.226 3.960 -0.000 0.000 0.254 324 G C -0.949 173.730 174.900 -0.369 0.000 1.380 324 G CA -0.757 43.731 45.100 -1.019 0.000 1.042 324 G HN 0.204 nan 8.290 nan 0.000 0.557 325 N N -0.922 117.772 118.700 -0.010 0.000 2.564 325 N HA 0.209 4.949 4.740 -0.000 0.000 0.248 325 N C 0.978 176.635 175.510 0.245 0.000 0.986 325 N CA -0.801 52.331 53.050 0.137 0.000 0.921 325 N CB 0.849 39.407 38.487 0.118 0.000 1.136 325 N HN 0.327 nan 8.380 nan 0.000 0.509 326 c N 2.165 120.922 118.600 0.263 0.000 2.413 326 c HA -0.146 4.424 4.570 -0.000 0.000 0.277 326 c C 2.794 176.958 174.090 0.123 0.000 1.228 326 c CA 1.237 57.649 56.329 0.139 0.000 1.731 326 c CB -1.222 41.318 42.510 0.050 0.000 2.042 326 c HN 0.903 nan 8.230 nan 0.000 0.468 327 A N 0.049 122.940 122.820 0.118 0.000 1.948 327 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 327 A C 2.235 179.948 177.584 0.214 0.000 1.177 327 A CA 2.114 54.231 52.037 0.134 0.000 0.636 327 A CB -0.550 18.506 19.000 0.094 0.000 0.815 327 A HN 0.656 nan 8.150 nan 0.000 0.449 328 E N -0.006 120.334 120.200 0.233 0.000 2.046 328 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 328 E C 2.198 178.910 176.600 0.186 0.000 0.982 328 E CA 1.371 57.922 56.400 0.251 0.000 0.800 328 E CB -0.288 29.560 29.700 0.247 0.000 0.756 328 E HN 0.800 nan 8.360 nan 0.000 0.449 329 Q N 0.380 120.294 119.800 0.190 0.000 1.967 329 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 329 Q C 1.765 177.888 176.000 0.205 0.000 0.985 329 Q CA 1.721 57.646 55.803 0.204 0.000 0.839 329 Q CB -0.272 28.614 28.738 0.247 0.000 0.906 329 Q HN 0.194 nan 8.270 nan 0.000 0.423 330 D N -0.137 120.382 120.400 0.198 0.000 2.378 330 D HA 0.046 4.686 4.640 -0.000 0.000 0.222 330 D C 0.357 176.801 176.300 0.240 0.000 0.980 330 D CA 0.942 55.089 54.000 0.245 0.000 0.907 330 D CB -0.312 40.628 40.800 0.233 0.000 0.899 330 D HN 0.477 nan 8.370 nan 0.000 0.527 331 G N 0.526 109.446 108.800 0.200 0.000 2.370 331 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.293 331 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.293 331 G C 0.286 175.308 174.900 0.205 0.000 0.992 331 G CA 0.677 45.885 45.100 0.181 0.000 1.247 331 G HN 0.555 nan 8.290 nan 0.000 0.505 332 S N -0.984 114.864 115.700 0.247 0.000 3.003 332 S HA 0.914 5.384 4.470 -0.000 0.000 0.313 332 S C -0.072 174.636 174.600 0.180 0.000 1.230 332 S CA 0.031 58.395 58.200 0.273 0.000 0.977 332 S CB 1.560 64.903 63.200 0.238 0.000 1.340 332 S HN 1.903 nan 8.310 nan 0.000 0.608 333 G N 0.027 108.790 108.800 -0.062 0.000 2.723 333 G HA2 0.605 4.565 3.960 -0.000 0.000 0.295 333 G HA3 0.605 4.565 3.960 -0.000 0.000 0.295 333 G C -1.535 172.862 174.900 -0.838 0.000 1.464 333 G CA -0.548 44.063 45.100 -0.815 0.000 1.012 333 G HN 0.735 nan 8.290 nan 0.000 0.522 334 W N 2.858 123.107 121.300 -1.751 0.000 2.946 334 W HA 0.265 4.924 4.660 -0.000 0.000 0.364 334 W C -1.384 174.375 176.519 -1.267 0.000 1.134 334 W CA -1.215 55.291 57.345 -1.398 0.000 1.140 334 W CB 0.914 30.160 29.460 -0.356 0.000 1.463 334 W HN 0.460 nan 8.180 nan 0.000 0.564 335 W N 5.186 126.002 121.300 -0.806 0.000 2.081 335 W HA 0.189 4.849 4.660 -0.000 0.000 0.433 335 W C 0.132 176.672 176.519 0.035 0.000 0.876 335 W CA -0.096 57.048 57.345 -0.336 0.000 1.631 335 W CB -0.231 29.030 29.460 -0.331 0.000 1.757 335 W HN -0.119 nan 8.180 nan 0.000 0.298 336 M N 1.835 121.523 119.600 0.146 0.000 2.255 336 M HA 0.010 4.490 4.480 -0.000 0.000 0.336 336 M C 0.853 177.204 176.300 0.084 0.000 1.135 336 M CA 0.361 55.761 55.300 0.166 0.000 1.145 336 M CB 0.805 33.455 32.600 0.082 0.000 1.473 336 M HN 0.269 nan 8.290 nan 0.000 0.462 337 N N 0.944 119.650 118.700 0.010 0.000 2.361 337 N HA 0.074 4.814 4.740 -0.000 0.000 0.253 337 N C -0.707 174.764 175.510 -0.066 0.000 1.413 337 N CA -0.035 52.989 53.050 -0.043 0.000 0.821 337 N CB 0.434 38.829 38.487 -0.153 0.000 1.380 337 N HN 0.685 nan 8.380 nan 0.000 0.493 338 K N -0.031 120.291 120.400 -0.131 0.000 3.224 338 K HA -0.171 4.149 4.320 -0.000 0.000 0.270 338 K C -0.808 175.538 176.600 -0.423 0.000 1.165 338 K CA 0.771 56.854 56.287 -0.341 0.000 0.801 338 K CB -1.794 30.476 32.500 -0.383 0.000 1.286 338 K HN 0.439 nan 8.250 nan 0.000 0.500 339 c N -1.174 117.164 118.600 -0.435 0.000 2.813 339 c HA 0.275 4.845 4.570 -0.000 0.000 0.488 339 c C 0.178 174.193 174.090 -0.124 0.000 1.357 339 c CA 0.768 56.895 56.329 -0.336 0.000 2.587 339 c CB 0.048 42.266 42.510 -0.487 0.000 3.060 339 c HN 0.880 nan 8.230 nan 0.000 0.534 340 H N -2.180 116.833 119.070 -0.094 0.000 3.024 340 H HA 0.658 5.214 4.556 -0.000 0.000 0.324 340 H C -0.447 175.025 175.328 0.241 0.000 1.347 340 H CA 0.032 56.190 56.048 0.182 0.000 1.182 340 H CB 0.767 30.695 29.762 0.277 0.000 1.889 340 H HN -0.024 nan 8.280 nan 0.000 0.528 341 A N 0.865 124.121 122.820 0.728 0.000 2.427 341 A HA 0.616 4.936 4.320 -0.000 0.000 0.225 341 A C 0.705 178.447 177.584 0.263 0.000 1.257 341 A CA 0.401 52.720 52.037 0.471 0.000 0.985 341 A CB 0.145 19.369 19.000 0.373 0.000 1.136 341 A HN 1.147 nan 8.150 nan 0.000 0.538 342 G N -0.840 108.179 108.800 0.365 0.000 2.737 342 G HA2 0.504 4.464 3.960 -0.000 0.000 0.290 342 G HA3 0.504 4.464 3.960 -0.000 0.000 0.290 342 G C -1.172 173.790 174.900 0.104 0.000 1.482 342 G CA -0.148 45.062 45.100 0.184 0.000 1.017 342 G HN 0.327 nan 8.290 nan 0.000 0.529 343 H N 4.204 123.070 119.070 -0.340 0.000 2.511 343 H HA 0.192 4.748 4.556 -0.000 0.000 0.228 343 H C 0.776 175.560 175.328 -0.906 0.000 1.424 343 H CA -0.608 54.803 56.048 -1.061 0.000 1.321 343 H CB 0.534 29.610 29.762 -1.142 0.000 1.720 343 H HN 0.383 nan 8.280 nan 0.000 0.512 344 L N 0.488 121.149 121.223 -0.937 0.000 2.450 344 L HA -0.105 4.235 4.340 -0.000 0.000 0.224 344 L C 0.803 177.339 176.870 -0.557 0.000 1.149 344 L CA 0.692 55.231 54.840 -0.501 0.000 0.816 344 L CB -0.212 41.819 42.059 -0.046 0.000 0.932 344 L HN 0.425 nan 8.230 nan 0.000 0.449 345 N N 0.227 118.463 118.700 -0.773 0.000 2.251 345 N HA 0.115 4.855 4.740 -0.000 0.000 0.217 345 N C 0.721 175.871 175.510 -0.599 0.000 1.124 345 N CA 0.101 52.878 53.050 -0.455 0.000 0.843 345 N CB 0.511 39.063 38.487 0.108 0.000 1.024 345 N HN 0.173 nan 8.380 nan 0.000 0.501 346 G N -0.499 107.696 108.800 -1.010 0.000 2.588 346 G HA2 0.309 4.269 3.960 -0.000 0.000 0.281 346 G HA3 0.309 4.269 3.960 -0.000 0.000 0.281 346 G C 0.007 174.653 174.900 -0.424 0.000 1.236 346 G CA -0.428 44.125 45.100 -0.911 0.000 0.969 346 G HN -0.005 nan 8.290 nan 0.000 0.504 347 V N -0.086 119.648 119.914 -0.300 0.000 2.814 347 V HA -0.035 4.085 4.120 -0.000 0.000 0.307 347 V C 0.017 175.864 176.094 -0.411 0.000 1.089 347 V CA 0.185 62.280 62.300 -0.341 0.000 1.212 347 V CB 0.286 31.793 31.823 -0.526 0.000 0.912 347 V HN 0.507 nan 8.190 nan 0.000 0.497 348 Y N 4.978 125.035 120.300 -0.405 0.000 2.336 348 Y HA 0.398 4.948 4.550 -0.000 0.000 0.335 348 Y C -0.435 175.236 175.900 -0.381 0.000 1.046 348 Y CA -0.295 57.648 58.100 -0.262 0.000 1.198 348 Y CB 0.568 38.956 38.460 -0.119 0.000 1.182 348 Y HN 0.571 nan 8.280 nan 0.000 0.502 349 Y N 4.680 124.783 120.300 -0.328 0.000 2.328 349 Y HA 0.229 4.779 4.550 -0.000 0.000 0.333 349 Y C -0.104 175.668 175.900 -0.214 0.000 0.958 349 Y CA -1.021 56.954 58.100 -0.208 0.000 1.167 349 Y CB 1.278 39.567 38.460 -0.285 0.000 1.151 349 Y HN 0.528 nan 8.280 nan 0.000 0.470 350 Q N 1.793 121.632 119.800 0.066 0.000 2.274 350 Q HA 0.353 4.693 4.340 -0.000 0.000 0.280 350 Q C 0.979 176.546 176.000 -0.722 0.000 1.047 350 Q CA 1.549 57.271 55.803 -0.134 0.000 0.907 350 Q CB 0.475 29.229 28.738 0.026 0.000 1.171 350 Q HN 0.956 nan 8.270 nan 0.000 0.381 351 G N 2.359 109.950 108.800 -2.016 0.000 2.175 351 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 351 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 351 G C 0.870 174.726 174.900 -1.740 0.000 0.982 351 G CA 0.419 44.456 45.100 -1.772 0.000 0.641 351 G HN 1.652 nan 8.290 nan 0.000 0.527 352 G N -1.311 106.548 108.800 -1.568 0.000 3.444 352 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.222 352 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.222 352 G C 0.705 175.331 174.900 -0.457 0.000 1.358 352 G CA 1.137 45.719 45.100 -0.864 0.000 0.880 352 G HN 1.729 nan 8.290 nan 0.000 0.555 353 T N 2.023 116.462 114.554 -0.192 0.000 2.884 353 T HA 0.567 4.917 4.350 -0.000 0.000 0.298 353 T C -0.247 174.462 174.700 0.015 0.000 0.998 353 T CA 0.943 63.060 62.100 0.028 0.000 1.124 353 T CB 0.537 69.435 68.868 0.051 0.000 0.931 353 T HN 1.034 nan 8.240 nan 0.000 0.531 354 Y N 0.028 120.244 120.300 -0.141 0.000 2.670 354 Y HA 0.723 5.273 4.550 -0.000 0.000 0.334 354 Y C -0.385 175.420 175.900 -0.158 0.000 1.185 354 Y CA -1.401 56.545 58.100 -0.255 0.000 1.053 354 Y CB 0.778 38.788 38.460 -0.749 0.000 1.298 354 Y HN 0.598 nan 8.280 nan 0.000 0.459 355 S N 0.252 115.880 115.700 -0.121 0.000 2.739 355 S HA 0.384 4.854 4.470 -0.000 0.000 0.306 355 S C 0.055 174.439 174.600 -0.361 0.000 1.115 355 S CA -0.585 57.366 58.200 -0.414 0.000 0.985 355 S CB 1.771 64.790 63.200 -0.302 0.000 1.133 355 S HN 0.949 nan 8.310 nan 0.000 0.541 356 K N -0.695 119.245 120.400 -0.766 0.000 2.487 356 K HA 0.352 4.672 4.320 -0.000 0.000 0.192 356 K C 1.308 177.830 176.600 -0.130 0.000 1.027 356 K CA 0.489 56.538 56.287 -0.396 0.000 1.054 356 K CB -0.210 31.976 32.500 -0.523 0.000 0.824 356 K HN 0.533 nan 8.250 nan 0.000 0.510 357 A N 1.692 124.428 122.820 -0.140 0.000 1.924 357 A HA -0.055 4.265 4.320 -0.000 0.000 0.211 357 A C 2.138 179.727 177.584 0.009 0.000 1.198 357 A CA 0.896 52.892 52.037 -0.069 0.000 0.657 357 A CB -0.417 18.527 19.000 -0.092 0.000 0.852 357 A HN 0.444 nan 8.150 nan 0.000 0.454 358 S N 0.481 116.209 115.700 0.047 0.000 2.555 358 S HA -0.004 4.466 4.470 -0.000 0.000 0.230 358 S C 0.958 175.673 174.600 0.192 0.000 0.978 358 S CA 0.780 59.052 58.200 0.120 0.000 0.934 358 S CB -1.337 61.958 63.200 0.159 0.000 0.766 358 S HN 0.688 nan 8.310 nan 0.000 0.533 359 T N 0.150 114.824 114.554 0.199 0.000 2.910 359 T HA 0.401 4.751 4.350 -0.000 0.000 0.293 359 T C -1.214 173.576 174.700 0.149 0.000 1.015 359 T CA -1.667 60.581 62.100 0.246 0.000 1.094 359 T CB 1.265 70.337 68.868 0.340 0.000 0.968 359 T HN 0.013 nan 8.240 nan 0.000 0.521 360 P HA -0.060 nan 4.420 nan 0.000 0.215 360 P C 0.581 177.922 177.300 0.068 0.000 1.157 360 P CA 1.102 64.255 63.100 0.089 0.000 0.863 360 P CB 0.188 31.942 31.700 0.089 0.000 0.787 361 N N -1.312 117.444 118.700 0.092 0.000 2.234 361 N HA 0.154 4.894 4.740 -0.000 0.000 0.227 361 N C 1.188 176.623 175.510 -0.125 0.000 1.151 361 N CA 0.707 53.775 53.050 0.029 0.000 0.865 361 N CB 0.654 39.220 38.487 0.133 0.000 1.066 361 N HN 0.232 nan 8.380 nan 0.000 0.515 362 G N 0.645 109.426 108.800 -0.031 0.000 2.184 362 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 362 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 362 G C -0.265 174.650 174.900 0.025 0.000 0.975 362 G CA 0.184 45.241 45.100 -0.072 0.000 0.642 362 G HN 0.445 nan 8.290 nan 0.000 0.536 363 Y N 1.751 122.189 120.300 0.230 0.000 2.387 363 Y HA 0.406 4.956 4.550 -0.000 0.000 0.336 363 Y C 0.532 176.595 175.900 0.272 0.000 1.067 363 Y CA -0.855 57.368 58.100 0.206 0.000 1.114 363 Y CB 1.044 39.544 38.460 0.067 0.000 1.208 363 Y HN 0.250 nan 8.280 nan 0.000 0.458 364 D N 2.139 122.702 120.400 0.272 0.000 2.426 364 D HA -0.091 4.549 4.640 -0.000 0.000 0.261 364 D C -0.058 176.430 176.300 0.314 0.000 1.245 364 D CA 0.012 54.076 54.000 0.107 0.000 0.917 364 D CB 0.323 40.756 40.800 -0.611 0.000 1.123 364 D HN 0.685 nan 8.370 nan 0.000 0.508 365 N N 1.368 120.300 118.700 0.386 0.000 2.241 365 N HA 0.133 4.873 4.740 -0.000 0.000 0.238 365 N C 0.623 176.259 175.510 0.211 0.000 1.244 365 N CA -0.606 52.661 53.050 0.363 0.000 0.880 365 N CB 0.387 39.058 38.487 0.307 0.000 1.179 365 N HN 0.376 nan 8.380 nan 0.000 0.513 366 G N 0.428 109.335 108.800 0.179 0.000 2.588 366 G HA2 0.456 4.415 3.960 -0.000 0.000 0.278 366 G HA3 0.456 4.415 3.960 -0.000 0.000 0.278 366 G C -0.089 174.765 174.900 -0.078 0.000 1.307 366 G CA -0.782 44.346 45.100 0.047 0.000 1.016 366 G HN 0.253 nan 8.290 nan 0.000 0.503 367 I N 1.573 122.073 120.570 -0.117 0.000 2.227 367 I HA 0.191 4.361 4.170 -0.000 0.000 0.297 367 I C 0.469 176.581 176.117 -0.008 0.000 1.173 367 I CA 0.117 61.298 61.300 -0.197 0.000 1.356 367 I CB -0.665 37.200 38.000 -0.224 0.000 1.485 367 I HN 0.284 nan 8.210 nan 0.000 0.604 368 I N 1.489 122.093 120.570 0.057 0.000 2.793 368 I HA 0.540 4.709 4.170 -0.000 0.000 0.313 368 I C -0.863 175.450 176.117 0.327 0.000 0.998 368 I CA -0.582 60.836 61.300 0.197 0.000 1.140 368 I CB 2.585 40.695 38.000 0.184 0.000 1.327 368 I HN 0.559 nan 8.210 nan 0.000 0.491 369 W N 4.114 125.483 121.300 0.115 0.000 2.183 369 W HA 0.418 5.078 4.660 -0.000 0.000 0.289 369 W C 0.246 176.816 176.519 0.085 0.000 1.029 369 W CA -0.356 57.063 57.345 0.125 0.000 1.264 369 W CB 1.811 31.371 29.460 0.166 0.000 1.232 369 W HN 0.909 nan 8.180 nan 0.000 0.311 370 A N 1.629 124.367 122.820 -0.137 0.000 1.997 370 A HA -0.295 4.024 4.320 -0.000 0.000 0.221 370 A C 1.920 179.241 177.584 -0.440 0.000 1.172 370 A CA 2.901 54.672 52.037 -0.443 0.000 0.645 370 A CB -0.750 17.763 19.000 -0.811 0.000 0.813 370 A HN 0.584 nan 8.150 nan 0.000 0.454 371 T N -6.580 107.858 114.554 -0.193 0.000 3.160 371 T HA -0.030 4.320 4.350 -0.000 0.000 0.257 371 T C 1.077 175.981 174.700 0.340 0.000 1.147 371 T CA 1.132 63.291 62.100 0.098 0.000 1.064 371 T CB -0.166 68.734 68.868 0.053 0.000 0.949 371 T HN 0.669 nan 8.240 nan 0.000 0.526 372 W N 1.136 122.540 121.300 0.173 0.000 3.231 372 W HA 0.458 5.118 4.660 -0.000 0.000 0.234 372 W C -0.619 175.952 176.519 0.087 0.000 1.099 372 W CA -0.280 57.176 57.345 0.185 0.000 1.467 372 W CB 1.038 30.674 29.460 0.293 0.000 0.800 372 W HN -0.187 nan 8.180 nan 0.000 0.739 373 K N 0.432 120.870 120.400 0.064 0.000 2.527 373 K HA 0.216 4.536 4.320 -0.000 0.000 0.260 373 K C -0.503 176.058 176.600 -0.065 0.000 0.937 373 K CA -0.654 55.551 56.287 -0.137 0.000 0.826 373 K CB 1.395 33.831 32.500 -0.107 0.000 1.359 373 K HN -0.281 nan 8.250 nan 0.000 0.434 374 T N 0.840 115.332 114.554 -0.102 0.000 2.906 374 T HA -0.062 4.288 4.350 -0.000 0.000 0.329 374 T C 1.439 176.096 174.700 -0.071 0.000 1.091 374 T CA 0.412 62.461 62.100 -0.085 0.000 1.127 374 T CB 0.376 69.235 68.868 -0.015 0.000 1.035 374 T HN 0.624 nan 8.240 nan 0.000 0.547 375 R N 2.013 122.385 120.500 -0.212 0.000 2.357 375 R HA -0.017 4.323 4.340 -0.000 0.000 0.202 375 R C 0.691 176.637 176.300 -0.590 0.000 1.047 375 R CA 0.843 56.742 56.100 -0.335 0.000 1.034 375 R CB -0.202 29.835 30.300 -0.438 0.000 0.875 375 R HN 0.731 nan 8.270 nan 0.000 0.473 376 W N 0.270 121.433 121.300 -0.229 0.000 3.151 376 W HA 0.272 4.932 4.660 -0.000 0.000 0.424 376 W C -0.665 175.573 176.519 -0.467 0.000 1.012 376 W CA -0.970 55.950 57.345 -0.709 0.000 2.018 376 W CB 0.322 29.478 29.460 -0.507 0.000 1.087 376 W HN -0.007 nan 8.180 nan 0.000 0.740 377 Y N 1.015 121.261 120.300 -0.089 0.000 2.332 377 Y HA 0.437 4.987 4.550 -0.000 0.000 0.325 377 Y C -0.444 175.598 175.900 0.235 0.000 1.054 377 Y CA -1.378 56.770 58.100 0.079 0.000 1.119 377 Y CB 1.389 39.854 38.460 0.008 0.000 1.168 377 Y HN -0.241 nan 8.280 nan 0.000 0.439 378 S N 7.459 123.100 115.700 -0.098 0.000 2.457 378 S HA 0.530 5.000 4.470 -0.000 0.000 0.289 378 S C -0.098 174.393 174.600 -0.181 0.000 1.163 378 S CA -0.918 57.261 58.200 -0.036 0.000 1.078 378 S CB 0.156 63.392 63.200 0.058 0.000 0.987 378 S HN 0.653 nan 8.310 nan 0.000 0.482 379 M N 4.036 123.600 119.600 -0.061 0.000 2.231 379 M HA 0.118 4.598 4.480 -0.000 0.000 0.299 379 M C 1.451 177.609 176.300 -0.237 0.000 1.076 379 M CA 0.583 55.857 55.300 -0.043 0.000 1.152 379 M CB -0.218 32.393 32.600 0.019 0.000 1.414 379 M HN 0.815 nan 8.290 nan 0.000 0.439 380 K N 0.528 120.610 120.400 -0.531 0.000 2.308 380 K HA 0.107 4.427 4.320 -0.000 0.000 0.197 380 K C -0.190 176.160 176.600 -0.418 0.000 1.049 380 K CA 0.878 56.535 56.287 -1.050 0.000 0.991 380 K CB 0.688 32.059 32.500 -1.882 0.000 0.836 380 K HN 0.528 nan 8.250 nan 0.000 0.500 381 K N 0.273 120.512 120.400 -0.267 0.000 2.498 381 K HA 0.290 4.610 4.320 -0.000 0.000 0.254 381 K C -1.456 175.052 176.600 -0.152 0.000 0.933 381 K CA -0.649 55.541 56.287 -0.161 0.000 0.806 381 K CB 2.429 34.825 32.500 -0.174 0.000 1.301 381 K HN -0.187 nan 8.250 nan 0.000 0.432 382 T N 0.933 115.396 114.554 -0.150 0.000 2.909 382 T HA 0.546 4.896 4.350 -0.000 0.000 0.299 382 T C -1.278 173.297 174.700 -0.208 0.000 1.073 382 T CA -0.521 61.471 62.100 -0.181 0.000 0.999 382 T CB 1.949 70.725 68.868 -0.152 0.000 1.098 382 T HN 0.531 nan 8.240 nan 0.000 0.477 383 T N 3.041 117.442 114.554 -0.254 0.000 3.032 383 T HA 0.538 4.888 4.350 -0.000 0.000 0.312 383 T C -0.994 173.495 174.700 -0.352 0.000 1.078 383 T CA -0.644 61.278 62.100 -0.296 0.000 1.028 383 T CB 1.136 69.822 68.868 -0.303 0.000 1.091 383 T HN 0.446 nan 8.240 nan 0.000 0.457 384 M N 3.938 123.270 119.600 -0.447 0.000 2.142 384 M HA 0.475 4.955 4.480 -0.000 0.000 0.299 384 M C -0.772 175.015 176.300 -0.854 0.000 0.960 384 M CA -0.753 54.134 55.300 -0.689 0.000 0.920 384 M CB 1.850 33.940 32.600 -0.851 0.000 1.541 384 M HN 0.549 nan 8.290 nan 0.000 0.429 385 K N 3.953 124.044 120.400 -0.516 0.000 2.502 385 K HA 0.868 5.188 4.320 -0.000 0.000 0.257 385 K C -1.165 175.595 176.600 0.267 0.000 0.938 385 K CA -0.959 55.255 56.287 -0.123 0.000 0.819 385 K CB 2.467 34.945 32.500 -0.038 0.000 1.333 385 K HN 0.749 nan 8.250 nan 0.000 0.434 386 I N -0.699 120.161 120.570 0.484 0.000 2.846 386 I HA 0.747 4.917 4.170 -0.000 0.000 0.307 386 I C -0.859 175.491 176.117 0.388 0.000 1.053 386 I CA -1.298 60.320 61.300 0.531 0.000 1.050 386 I CB 1.930 40.259 38.000 0.549 0.000 1.239 386 I HN 0.835 nan 8.210 nan 0.000 0.439 387 I N 2.860 123.486 120.570 0.093 0.000 2.842 387 I HA 0.493 4.663 4.170 -0.000 0.000 0.297 387 I C -2.784 173.171 176.117 -0.270 0.000 1.380 387 I CA -2.085 59.032 61.300 -0.304 0.000 1.018 387 I CB 3.057 40.324 38.000 -1.222 0.000 1.311 387 I HN 0.410 nan 8.210 nan 0.000 0.439 388 P HA 0.005 nan 4.420 nan 0.000 0.264 388 P C 0.223 177.411 177.300 -0.185 0.000 1.179 388 P CA 0.479 63.246 63.100 -0.556 0.000 0.763 388 P CB 0.298 31.713 31.700 -0.475 0.000 0.806 389 F N 3.563 123.364 119.950 -0.248 0.000 2.095 389 F HA -0.318 4.209 4.527 -0.000 0.000 0.298 389 F C 1.833 177.557 175.800 -0.127 0.000 1.104 389 F CA 1.556 59.479 58.000 -0.129 0.000 1.232 389 F CB -0.184 38.784 39.000 -0.053 0.000 0.987 389 F HN 0.395 nan 8.300 nan 0.000 0.475 390 N N 0.478 119.118 118.700 -0.100 0.000 2.503 390 N HA -0.267 4.473 4.740 -0.000 0.000 0.189 390 N C 1.331 176.735 175.510 -0.177 0.000 1.048 390 N CA 1.003 53.931 53.050 -0.204 0.000 0.905 390 N CB -0.548 37.849 38.487 -0.150 0.000 0.951 390 N HN 0.113 nan 8.380 nan 0.000 0.446 391 R N -0.027 120.378 120.500 -0.157 0.000 2.275 391 R HA 0.300 4.640 4.340 -0.000 0.000 0.199 391 R C -0.294 175.934 176.300 -0.121 0.000 0.989 391 R CA 0.225 56.224 56.100 -0.168 0.000 1.016 391 R CB 0.064 30.206 30.300 -0.264 0.000 0.918 391 R HN 0.311 nan 8.270 nan 0.000 0.473 392 L N 1.238 122.409 121.223 -0.087 0.000 2.287 392 L HA 0.358 4.698 4.340 -0.000 0.000 0.287 392 L C -0.204 176.608 176.870 -0.096 0.000 1.022 392 L CA -0.548 54.276 54.840 -0.028 0.000 0.814 392 L CB 1.578 43.704 42.059 0.111 0.000 1.217 392 L HN 0.219 nan 8.230 nan 0.000 0.420 393 T N 0.000 114.517 114.554 -0.062 0.000 3.816 393 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 393 T CA 0.000 62.056 62.100 -0.074 0.000 1.349 393 T CB 0.000 68.817 68.868 -0.085 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658