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 2pnn_1_A DATA FIRST_RESID 111 DATA SEQUENCE LYDRRSIFDA VAQSNCQELE SLLPFLQRSK KRLTDSEFKD PETGKTCLLK DATA SEQUENCE AXLNLHNGQN DTIALLLDVA RKTDSLKQFV NASYTDSYYK GQTALHIAIE DATA SEQUENCE RRNXTLVTLL VENGADVQAA ANGDFFKKTK GRPGFYFGEL PLSLAACTNQ DATA SEQUENCE LAIVKFLLQN SWQPADISAR DSVGNTVLHA LVEVADNTVD NTKFVTSXYN DATA SEQUENCE EILILGAKLH PTLKLEEITN RKGLTPLALA ASSGKIGVLA YILQREIH 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 111 L HA 0.000 nan 4.340 nan 0.000 0.249 111 L C 0.000 176.276 176.870 -0.990 0.000 1.165 111 L CA 0.000 54.482 54.840 -0.596 0.000 0.813 111 L CB 0.000 41.923 42.059 -0.227 0.000 0.961 112 Y N 0.140 119.825 120.300 -1.026 0.000 2.396 112 Y HA 0.531 5.085 4.550 0.007 0.000 0.332 112 Y C -0.661 175.133 175.900 -0.176 0.000 1.034 112 Y CA -1.108 56.674 58.100 -0.530 0.000 1.057 112 Y CB 1.860 40.011 38.460 -0.516 0.000 1.220 112 Y HN 0.672 nan 8.280 nan 0.000 0.440 113 D N 0.588 121.038 120.400 0.083 0.000 2.440 113 D HA 0.305 4.949 4.640 0.007 0.000 0.258 113 D C 1.156 177.572 176.300 0.194 0.000 1.092 113 D CA -0.953 53.125 54.000 0.130 0.000 1.016 113 D CB 0.891 41.697 40.800 0.010 0.000 1.141 113 D HN 0.473 nan 8.370 nan 0.000 0.552 114 R N -0.599 119.954 120.500 0.088 0.000 2.096 114 R HA -0.226 4.118 4.340 0.007 0.000 0.240 114 R C 1.966 178.180 176.300 -0.143 0.000 1.139 114 R CA 1.395 57.474 56.100 -0.035 0.000 0.952 114 R CB -0.113 30.022 30.300 -0.275 0.000 0.854 114 R HN 0.312 nan 8.270 nan 0.000 0.436 115 R N 0.555 120.996 120.500 -0.099 0.000 2.091 115 R HA -0.057 4.287 4.340 0.007 0.000 0.238 115 R C 2.262 178.613 176.300 0.085 0.000 1.136 115 R CA 2.145 58.229 56.100 -0.027 0.000 0.959 115 R CB -1.135 29.151 30.300 -0.024 0.000 0.856 115 R HN 0.230 nan 8.270 nan 0.000 0.437 116 S N -0.333 115.420 115.700 0.088 0.000 2.365 116 S HA -0.091 4.383 4.470 0.007 0.000 0.225 116 S C 1.933 176.653 174.600 0.199 0.000 1.039 116 S CA 1.651 59.920 58.200 0.115 0.000 1.033 116 S CB -0.251 63.001 63.200 0.086 0.000 0.887 116 S HN 0.388 nan 8.310 nan 0.000 0.447 117 I N -0.137 120.592 120.570 0.265 0.000 2.286 117 I HA -0.106 4.068 4.170 0.007 0.000 0.245 117 I C 1.872 178.181 176.117 0.319 0.000 1.104 117 I CA 1.108 62.569 61.300 0.269 0.000 1.397 117 I CB -0.367 37.783 38.000 0.249 0.000 1.072 117 I HN 0.293 nan 8.210 nan 0.000 0.417 118 F N 1.125 121.118 119.950 0.073 0.000 2.216 118 F HA -0.255 4.276 4.527 0.006 0.000 0.300 118 F C 2.207 178.033 175.800 0.043 0.000 1.085 118 F CA 0.779 58.813 58.000 0.058 0.000 1.326 118 F CB -0.170 38.868 39.000 0.064 0.000 1.027 118 F HN 0.145 nan 8.300 nan 0.000 0.497 119 D N 0.267 120.802 120.400 0.225 0.000 2.123 119 D HA -0.122 4.523 4.640 0.007 0.000 0.200 119 D C 2.292 178.640 176.300 0.080 0.000 0.976 119 D CA 1.234 55.307 54.000 0.122 0.000 0.831 119 D CB -0.611 40.246 40.800 0.096 0.000 0.974 119 D HN 0.213 nan 8.370 nan 0.000 0.469 120 A N 0.765 123.640 122.820 0.092 0.000 1.883 120 A HA -0.169 4.155 4.320 0.007 0.000 0.217 120 A C 2.529 180.130 177.584 0.028 0.000 1.186 120 A CA 1.454 53.528 52.037 0.062 0.000 0.624 120 A CB -0.897 18.154 19.000 0.086 0.000 0.822 120 A HN 0.145 nan 8.150 nan 0.000 0.444 121 V N -0.093 119.835 119.914 0.024 0.000 2.332 121 V HA -0.277 3.847 4.120 0.007 0.000 0.248 121 V C 3.056 179.132 176.094 -0.030 0.000 1.055 121 V CA 1.943 64.230 62.300 -0.023 0.000 1.038 121 V CB -1.260 30.514 31.823 -0.081 0.000 0.651 121 V HN 0.641 nan 8.190 nan 0.000 0.450 122 A N 0.396 123.208 122.820 -0.014 0.000 1.986 122 A HA -0.283 4.041 4.320 0.007 0.000 0.220 122 A C 1.961 179.531 177.584 -0.023 0.000 1.171 122 A CA 2.122 54.153 52.037 -0.011 0.000 0.640 122 A CB -0.365 18.645 19.000 0.017 0.000 0.811 122 A HN 0.793 nan 8.150 nan 0.000 0.451 123 Q N -1.925 117.858 119.800 -0.028 0.000 2.172 123 Q HA 0.482 4.826 4.340 0.007 0.000 0.217 123 Q C 0.204 176.148 176.000 -0.093 0.000 0.832 123 Q CA 0.375 56.143 55.803 -0.058 0.000 1.010 123 Q CB 0.316 29.030 28.738 -0.039 0.000 1.133 123 Q HN 0.201 nan 8.270 nan 0.000 0.489 124 S N 1.066 116.720 115.700 -0.077 0.000 3.682 124 S HA -0.166 4.308 4.470 0.007 0.000 0.354 124 S C -0.437 174.129 174.600 -0.057 0.000 1.034 124 S CA 0.605 58.759 58.200 -0.077 0.000 1.084 124 S CB -1.492 61.624 63.200 -0.140 0.000 0.903 124 S HN 0.653 nan 8.310 nan 0.000 0.470 125 N N 0.047 118.728 118.700 -0.031 0.000 2.437 125 N HA 0.380 5.125 4.740 0.007 0.000 0.243 125 N C 0.477 175.985 175.510 -0.003 0.000 1.041 125 N CA -0.434 52.607 53.050 -0.016 0.000 0.940 125 N CB 0.405 38.890 38.487 -0.003 0.000 1.133 125 N HN 0.327 nan 8.380 nan 0.000 0.506 126 C N 2.056 121.353 119.300 -0.005 0.000 2.626 126 C HA 0.147 4.611 4.460 0.007 0.000 0.266 126 C C 2.122 177.116 174.990 0.006 0.000 1.317 126 C CA 0.047 59.063 59.018 -0.002 0.000 1.716 126 C CB -0.826 26.912 27.740 -0.004 0.000 1.819 126 C HN 0.725 nan 8.230 nan 0.000 0.578 127 Q N 0.226 120.033 119.800 0.013 0.000 2.107 127 Q HA -0.062 4.282 4.340 0.007 0.000 0.195 127 Q C 1.842 177.870 176.000 0.046 0.000 0.964 127 Q CA 0.848 56.664 55.803 0.022 0.000 0.833 127 Q CB -0.044 28.703 28.738 0.015 0.000 0.910 127 Q HN 0.423 nan 8.270 nan 0.000 0.465 128 E N 0.750 120.982 120.200 0.055 0.000 2.455 128 E HA -0.121 4.233 4.350 0.007 0.000 0.202 128 E C 1.109 177.822 176.600 0.189 0.000 1.045 128 E CA 0.838 57.297 56.400 0.100 0.000 0.872 128 E CB 0.011 29.763 29.700 0.087 0.000 0.792 128 E HN 0.335 nan 8.360 nan 0.000 0.542 129 L N -0.143 121.138 121.223 0.096 0.000 2.818 129 L HA 0.167 4.511 4.340 0.007 0.000 0.243 129 L C 1.557 178.434 176.870 0.012 0.000 1.185 129 L CA -0.117 54.733 54.840 0.017 0.000 0.988 129 L CB 0.155 42.179 42.059 -0.058 0.000 1.292 129 L HN -0.042 nan 8.230 nan 0.000 0.519 130 E N 0.192 120.428 120.200 0.061 0.000 2.051 130 E HA -0.195 4.159 4.350 0.007 0.000 0.192 130 E C 1.768 178.413 176.600 0.075 0.000 0.991 130 E CA 1.377 57.807 56.400 0.050 0.000 0.799 130 E CB -0.020 29.710 29.700 0.049 0.000 0.748 130 E HN 0.189 nan 8.360 nan 0.000 0.449 131 S N 0.174 115.971 115.700 0.162 0.000 2.701 131 S HA 0.033 4.507 4.470 0.007 0.000 0.220 131 S C 1.292 176.063 174.600 0.284 0.000 0.954 131 S CA -0.247 58.086 58.200 0.222 0.000 0.936 131 S CB -0.007 63.328 63.200 0.226 0.000 0.777 131 S HN 0.096 nan 8.310 nan 0.000 0.518 132 L N 1.357 122.589 121.223 0.015 0.000 1.982 132 L HA 0.121 4.465 4.340 0.007 0.000 0.206 132 L C 2.049 178.860 176.870 -0.098 0.000 1.078 132 L CA 1.686 56.320 54.840 -0.343 0.000 0.749 132 L CB -1.009 40.743 42.059 -0.511 0.000 0.894 132 L HN 0.394 nan 8.230 nan 0.000 0.436 133 L N 1.149 122.319 121.223 -0.088 0.000 2.010 133 L HA -0.174 4.170 4.340 0.007 0.000 0.219 133 L C -0.689 176.180 176.870 -0.002 0.000 1.077 133 L CA 2.649 57.453 54.840 -0.062 0.000 0.773 133 L CB -2.089 39.935 42.059 -0.058 0.000 0.892 133 L HN 0.298 nan 8.230 nan 0.000 0.436 134 P HA -0.218 nan 4.420 nan 0.000 0.222 134 P C 1.784 179.150 177.300 0.111 0.000 1.147 134 P CA 1.473 64.612 63.100 0.064 0.000 0.790 134 P CB -0.418 31.330 31.700 0.079 0.000 0.780 135 F N 2.598 122.576 119.950 0.048 0.000 2.084 135 F HA -0.104 4.428 4.527 0.009 0.000 0.296 135 F C 1.804 177.638 175.800 0.057 0.000 1.111 135 F CA 1.195 59.253 58.000 0.098 0.000 1.224 135 F CB -0.661 38.485 39.000 0.243 0.000 0.991 135 F HN -0.274 nan 8.300 nan 0.000 0.471 136 L N -0.629 120.408 121.223 -0.309 0.000 2.645 136 L HA 0.235 4.579 4.340 0.007 0.000 0.234 136 L C 1.353 178.089 176.870 -0.224 0.000 1.165 136 L CA 0.146 54.738 54.840 -0.414 0.000 0.944 136 L CB -0.702 41.224 42.059 -0.222 0.000 1.149 136 L HN 0.348 nan 8.230 nan 0.000 0.446 137 Q N -0.164 119.539 119.800 -0.161 0.000 2.226 137 Q HA 0.034 4.378 4.340 0.007 0.000 0.199 137 Q C 2.143 178.080 176.000 -0.106 0.000 0.945 137 Q CA 0.233 55.976 55.803 -0.101 0.000 0.861 137 Q CB 0.220 28.925 28.738 -0.054 0.000 0.953 137 Q HN 0.401 nan 8.270 nan 0.000 0.490 138 R N 0.779 121.203 120.500 -0.126 0.000 2.055 138 R HA -0.069 4.275 4.340 0.007 0.000 0.228 138 R C 2.188 178.403 176.300 -0.142 0.000 1.143 138 R CA 1.945 57.984 56.100 -0.102 0.000 0.945 138 R CB -0.339 29.925 30.300 -0.061 0.000 0.841 138 R HN 0.260 nan 8.270 nan 0.000 0.429 139 S N 0.374 115.914 115.700 -0.268 0.000 2.561 139 S HA 0.035 4.509 4.470 0.007 0.000 0.225 139 S C 0.588 175.081 174.600 -0.179 0.000 0.977 139 S CA 0.434 58.486 58.200 -0.247 0.000 0.926 139 S CB -0.012 62.935 63.200 -0.422 0.000 0.769 139 S HN 0.313 nan 8.310 nan 0.000 0.533 140 K N 0.472 120.768 120.400 -0.172 0.000 2.960 140 K HA -0.186 4.138 4.320 0.007 0.000 0.259 140 K C -0.299 176.252 176.600 -0.081 0.000 1.025 140 K CA 0.835 57.057 56.287 -0.109 0.000 0.756 140 K CB -1.388 31.072 32.500 -0.065 0.000 1.221 140 K HN 0.552 nan 8.250 nan 0.000 0.483 141 K N 0.816 121.150 120.400 -0.111 0.000 2.219 141 K HA 0.194 4.518 4.320 0.007 0.000 0.258 141 K C 0.266 176.892 176.600 0.043 0.000 1.008 141 K CA -0.311 55.995 56.287 0.032 0.000 0.928 141 K CB 0.564 33.156 32.500 0.153 0.000 0.983 141 K HN -0.000 nan 8.250 nan 0.000 0.484 142 R N 1.861 122.446 120.500 0.141 0.000 2.637 142 R HA 0.166 4.510 4.340 0.007 0.000 0.291 142 R C 0.686 177.015 176.300 0.048 0.000 0.963 142 R CA -0.786 55.343 56.100 0.049 0.000 0.901 142 R CB 1.075 31.408 30.300 0.056 0.000 1.160 142 R HN 0.453 nan 8.270 nan 0.000 0.457 143 L N 2.177 123.293 121.223 -0.179 0.000 2.447 143 L HA -0.127 4.217 4.340 0.007 0.000 0.225 143 L C 1.605 178.511 176.870 0.061 0.000 1.148 143 L CA 1.973 56.631 54.840 -0.303 0.000 0.808 143 L CB -0.528 41.209 42.059 -0.537 0.000 0.928 143 L HN 0.808 nan 8.230 nan 0.000 0.448 144 T N -5.962 108.689 114.554 0.162 0.000 3.054 144 T HA 0.140 4.494 4.350 0.007 0.000 0.255 144 T C 0.599 175.444 174.700 0.242 0.000 1.035 144 T CA -0.597 61.648 62.100 0.241 0.000 0.941 144 T CB -0.247 68.734 68.868 0.188 0.000 1.026 144 T HN 0.026 nan 8.240 nan 0.000 0.533 145 D N 2.375 122.965 120.400 0.318 0.000 2.478 145 D HA 0.080 4.724 4.640 0.007 0.000 0.234 145 D C 1.418 177.799 176.300 0.135 0.000 1.154 145 D CA 0.199 54.330 54.000 0.217 0.000 0.874 145 D CB 1.145 42.077 40.800 0.220 0.000 1.198 145 D HN 0.168 nan 8.370 nan 0.000 0.455 146 S N 1.598 117.328 115.700 0.050 0.000 2.399 146 S HA -0.319 4.156 4.470 0.007 0.000 0.235 146 S C 1.515 176.088 174.600 -0.046 0.000 1.063 146 S CA 2.216 60.422 58.200 0.010 0.000 1.070 146 S CB -0.236 62.957 63.200 -0.010 0.000 0.904 146 S HN 0.661 nan 8.310 nan 0.000 0.456 147 E N -1.217 118.881 120.200 -0.170 0.000 2.347 147 E HA -0.095 4.259 4.350 0.007 0.000 0.196 147 E C 0.683 177.042 176.600 -0.402 0.000 1.008 147 E CA 0.742 56.937 56.400 -0.341 0.000 0.852 147 E CB -0.291 29.093 29.700 -0.527 0.000 0.783 147 E HN 0.688 nan 8.360 nan 0.000 0.505 148 F N 1.388 121.354 119.950 0.026 0.000 2.639 148 F HA 0.378 4.908 4.527 0.005 0.000 0.300 148 F C 0.072 175.913 175.800 0.069 0.000 1.109 148 F CA -0.111 57.913 58.000 0.039 0.000 1.335 148 F CB 0.487 39.550 39.000 0.106 0.000 1.014 148 F HN -0.202 nan 8.300 nan 0.000 0.537 149 K N -0.251 120.233 120.400 0.141 0.000 2.375 149 K HA 0.263 4.587 4.320 0.007 0.000 0.249 149 K C -1.091 175.529 176.600 0.033 0.000 0.942 149 K CA -1.171 55.195 56.287 0.132 0.000 0.806 149 K CB 1.756 34.322 32.500 0.110 0.000 1.227 149 K HN -0.269 nan 8.250 nan 0.000 0.430 150 D N 3.205 123.645 120.400 0.067 0.000 2.382 150 D HA 0.019 4.663 4.640 0.007 0.000 0.259 150 D C -1.414 174.910 176.300 0.039 0.000 1.224 150 D CA -1.869 52.156 54.000 0.041 0.000 0.894 150 D CB 0.873 41.739 40.800 0.110 0.000 1.127 150 D HN 0.194 nan 8.370 nan 0.000 0.487 151 P HA -0.125 nan 4.420 nan 0.000 0.234 151 P C 0.246 177.571 177.300 0.042 0.000 1.162 151 P CA 0.942 64.054 63.100 0.020 0.000 0.759 151 P CB 0.128 31.829 31.700 0.002 0.000 0.813 152 E N -1.491 118.748 120.200 0.064 0.000 2.571 152 E HA 0.043 4.397 4.350 0.007 0.000 0.222 152 E C 1.070 177.746 176.600 0.127 0.000 0.904 152 E CA 0.375 56.825 56.400 0.083 0.000 1.157 152 E CB -0.202 29.544 29.700 0.076 0.000 1.158 152 E HN 0.173 nan 8.360 nan 0.000 0.540 153 T N -3.171 111.468 114.554 0.143 0.000 2.987 153 T HA 0.373 4.728 4.350 0.007 0.000 0.248 153 T C 1.611 176.362 174.700 0.086 0.000 0.997 153 T CA 0.698 62.931 62.100 0.222 0.000 1.013 153 T CB 0.782 69.848 68.868 0.331 0.000 1.077 153 T HN 0.330 nan 8.240 nan 0.000 0.483 154 G N 1.863 110.671 108.800 0.013 0.000 2.132 154 G HA2 -0.237 3.727 3.960 0.007 0.000 0.234 154 G HA3 -0.237 3.727 3.960 0.007 0.000 0.234 154 G C -0.070 174.725 174.900 -0.175 0.000 0.989 154 G CA 0.183 45.256 45.100 -0.045 0.000 0.676 154 G HN 0.770 nan 8.290 nan 0.000 0.522 155 K N 1.364 121.633 120.400 -0.218 0.000 2.382 155 K HA 0.427 4.751 4.320 0.007 0.000 0.275 155 K C 1.064 177.706 176.600 0.071 0.000 1.009 155 K CA 0.810 56.947 56.287 -0.249 0.000 0.970 155 K CB 0.246 32.688 32.500 -0.096 0.000 0.934 155 K HN 0.436 nan 8.250 nan 0.000 0.479 156 T N -0.687 113.873 114.554 0.010 0.000 2.938 156 T HA 0.179 4.533 4.350 0.007 0.000 0.285 156 T C 1.762 176.455 174.700 -0.011 0.000 1.028 156 T CA -0.719 61.484 62.100 0.172 0.000 1.005 156 T CB 0.908 69.814 68.868 0.062 0.000 1.157 156 T HN 0.802 nan 8.240 nan 0.000 0.550 157 C N 0.256 119.622 119.300 0.110 0.000 2.429 157 C HA 0.014 4.478 4.460 0.007 0.000 0.277 157 C C 2.571 177.451 174.990 -0.184 0.000 1.262 157 C CA 0.195 59.084 59.018 -0.215 0.000 1.733 157 C CB -2.031 25.777 27.740 0.113 0.000 2.010 157 C HN 0.811 nan 8.230 nan 0.000 0.483 158 L N 0.505 121.699 121.223 -0.049 0.000 2.043 158 L HA -0.145 4.200 4.340 0.007 0.000 0.212 158 L C 2.694 179.451 176.870 -0.189 0.000 1.075 158 L CA 1.900 56.654 54.840 -0.144 0.000 0.752 158 L CB -0.416 41.377 42.059 -0.443 0.000 0.891 158 L HN 0.443 nan 8.230 nan 0.000 0.432 159 L N -0.189 120.905 121.223 -0.214 0.000 2.072 159 L HA -0.240 4.105 4.340 0.007 0.000 0.205 159 L C 2.623 179.396 176.870 -0.161 0.000 1.079 159 L CA 1.253 55.999 54.840 -0.158 0.000 0.752 159 L CB -0.397 41.562 42.059 -0.166 0.000 0.906 159 L HN 0.229 nan 8.230 nan 0.000 0.436 160 K N 1.047 121.266 120.400 -0.302 0.000 2.074 160 K HA -0.122 4.202 4.320 0.007 0.000 0.209 160 K C 1.089 177.564 176.600 -0.209 0.000 1.048 160 K CA 1.202 57.284 56.287 -0.342 0.000 0.926 160 K CB -0.333 31.698 32.500 -0.781 0.000 0.713 160 K HN 0.261 nan 8.250 nan 0.000 0.444 164 N N 1.982 120.663 118.700 -0.032 0.000 3.331 164 N HA 0.323 5.067 4.740 0.007 0.000 0.303 164 N C -0.280 175.240 175.510 0.016 0.000 1.326 164 N CA -0.009 53.034 53.050 -0.011 0.000 1.207 164 N CB 0.796 39.267 38.487 -0.027 0.000 1.477 164 N HN 0.194 nan 8.380 nan 0.000 0.541 165 L N 1.720 122.956 121.223 0.022 0.000 2.350 165 L HA 0.199 4.544 4.340 0.007 0.000 0.275 165 L C 0.658 177.584 176.870 0.095 0.000 1.099 165 L CA -0.576 54.290 54.840 0.044 0.000 0.808 165 L CB 0.620 42.678 42.059 -0.001 0.000 1.149 165 L HN 0.382 nan 8.230 nan 0.000 0.442 166 H N 3.979 123.035 119.070 -0.023 0.000 2.658 166 H HA 0.250 4.811 4.556 0.007 0.000 0.337 166 H C -0.441 174.874 175.328 -0.021 0.000 1.009 166 H CA -0.841 55.196 56.048 -0.019 0.000 1.231 166 H CB 1.152 30.905 29.762 -0.016 0.000 1.508 166 H HN 0.679 nan 8.280 nan 0.000 0.517 167 N N 2.729 121.282 118.700 -0.245 0.000 2.727 167 N HA -0.169 4.575 4.740 0.007 0.000 0.249 167 N C 1.086 176.463 175.510 -0.222 0.000 1.048 167 N CA 1.493 54.389 53.050 -0.256 0.000 0.714 167 N CB -1.413 36.885 38.487 -0.314 0.000 0.959 167 N HN 1.153 nan 8.380 nan 0.000 0.544 168 G N -0.517 108.197 108.800 -0.144 0.000 2.321 168 G HA2 -0.323 3.641 3.960 0.007 0.000 0.287 168 G HA3 -0.323 3.641 3.960 0.007 0.000 0.287 168 G C -0.153 174.679 174.900 -0.113 0.000 1.018 168 G CA 0.954 45.990 45.100 -0.106 0.000 0.855 168 G HN 0.602 nan 8.290 nan 0.000 0.507 169 Q N -0.867 118.846 119.800 -0.144 0.000 2.389 169 Q HA 0.619 4.963 4.340 0.007 0.000 0.277 169 Q C -1.039 174.991 176.000 0.051 0.000 1.082 169 Q CA -0.955 54.789 55.803 -0.097 0.000 0.810 169 Q CB 2.431 31.061 28.738 -0.181 0.000 1.374 169 Q HN 0.184 nan 8.270 nan 0.000 0.422 170 N N 1.148 119.883 118.700 0.057 0.000 2.929 170 N HA 0.058 4.802 4.740 0.007 0.000 0.245 170 N C -1.524 174.006 175.510 0.033 0.000 1.081 170 N CA -0.140 52.957 53.050 0.079 0.000 1.048 170 N CB 1.251 39.768 38.487 0.049 0.000 1.629 170 N HN 0.617 nan 8.380 nan 0.000 0.598 171 D N 0.355 120.775 120.400 0.034 0.000 2.398 171 D HA 0.143 4.787 4.640 0.007 0.000 0.210 171 D C 1.130 177.432 176.300 0.004 0.000 1.094 171 D CA 0.142 54.150 54.000 0.013 0.000 0.839 171 D CB 0.213 41.022 40.800 0.015 0.000 0.963 171 D HN 0.391 nan 8.370 nan 0.000 0.506 172 T N 0.709 115.264 114.554 0.003 0.000 2.803 172 T HA -0.059 4.296 4.350 0.007 0.000 0.269 172 T C 1.782 176.484 174.700 0.004 0.000 1.052 172 T CA 0.864 62.961 62.100 -0.004 0.000 1.136 172 T CB -0.249 68.612 68.868 -0.011 0.000 0.864 172 T HN 0.207 nan 8.240 nan 0.000 0.467 173 I N 1.195 121.768 120.570 0.005 0.000 2.076 173 I HA -0.226 3.949 4.170 0.007 0.000 0.237 173 I C 2.907 179.037 176.117 0.022 0.000 1.059 173 I CA 1.398 62.706 61.300 0.015 0.000 1.317 173 I CB -0.650 37.345 38.000 -0.009 0.000 1.037 173 I HN 0.172 nan 8.210 nan 0.000 0.398 174 A N 0.697 123.517 122.820 0.002 0.000 1.927 174 A HA -0.266 4.058 4.320 0.007 0.000 0.220 174 A C 2.391 179.972 177.584 -0.007 0.000 1.185 174 A CA 2.157 54.191 52.037 -0.006 0.000 0.639 174 A CB -1.056 17.936 19.000 -0.013 0.000 0.820 174 A HN 0.524 nan 8.150 nan 0.000 0.451 175 L N -1.496 119.721 121.223 -0.010 0.000 2.056 175 L HA -0.099 4.245 4.340 0.007 0.000 0.207 175 L C 2.310 179.156 176.870 -0.040 0.000 1.078 175 L CA 1.192 56.016 54.840 -0.027 0.000 0.749 175 L CB -0.212 41.829 42.059 -0.031 0.000 0.901 175 L HN 0.298 nan 8.230 nan 0.000 0.433 176 L N -0.258 120.959 121.223 -0.010 0.000 2.017 176 L HA -0.219 4.125 4.340 0.007 0.000 0.208 176 L C 2.359 179.218 176.870 -0.019 0.000 1.073 176 L CA 1.822 56.657 54.840 -0.009 0.000 0.745 176 L CB -0.834 41.303 42.059 0.129 0.000 0.894 176 L HN 0.233 nan 8.230 nan 0.000 0.432 177 L N -0.819 120.472 121.223 0.114 0.000 1.989 177 L HA -0.283 4.062 4.340 0.007 0.000 0.211 177 L C 2.305 179.164 176.870 -0.018 0.000 1.071 177 L CA 1.858 56.769 54.840 0.119 0.000 0.749 177 L CB -0.789 41.325 42.059 0.092 0.000 0.890 177 L HN 0.322 nan 8.230 nan 0.000 0.431 178 D N -0.170 120.211 120.400 -0.031 0.000 2.133 178 D HA -0.207 4.437 4.640 0.007 0.000 0.192 178 D C 1.993 178.242 176.300 -0.085 0.000 1.001 178 D CA 1.708 55.679 54.000 -0.049 0.000 0.844 178 D CB 0.012 40.788 40.800 -0.040 0.000 0.944 178 D HN 0.063 nan 8.370 nan 0.000 0.447 179 V N 0.455 120.291 119.914 -0.129 0.000 2.490 179 V HA -0.180 3.944 4.120 0.007 0.000 0.250 179 V C 2.519 178.479 176.094 -0.224 0.000 1.061 179 V CA 1.719 63.913 62.300 -0.177 0.000 1.064 179 V CB -0.904 30.783 31.823 -0.226 0.000 0.670 179 V HN 0.414 nan 8.190 nan 0.000 0.461 180 A N -0.272 122.375 122.820 -0.288 0.000 2.014 180 A HA -0.134 4.190 4.320 0.007 0.000 0.218 180 A C 2.376 179.877 177.584 -0.139 0.000 1.163 180 A CA 1.503 53.346 52.037 -0.324 0.000 0.652 180 A CB -0.398 18.302 19.000 -0.500 0.000 0.808 180 A HN 0.480 nan 8.150 nan 0.000 0.449 181 R N -0.141 120.308 120.500 -0.085 0.000 2.075 181 R HA -0.021 4.323 4.340 0.007 0.000 0.226 181 R C 1.736 178.009 176.300 -0.044 0.000 1.114 181 R CA 1.013 57.089 56.100 -0.040 0.000 0.972 181 R CB -0.064 30.224 30.300 -0.021 0.000 0.869 181 R HN 0.223 nan 8.270 nan 0.000 0.437 182 K N -0.396 119.968 120.400 -0.060 0.000 2.211 182 K HA -0.085 4.239 4.320 0.007 0.000 0.204 182 K C 1.302 177.868 176.600 -0.058 0.000 1.047 182 K CA 1.606 57.861 56.287 -0.054 0.000 0.935 182 K CB -0.046 32.417 32.500 -0.062 0.000 0.728 182 K HN 0.218 nan 8.250 nan 0.000 0.452 183 T N 0.448 114.955 114.554 -0.078 0.000 3.054 183 T HA 0.020 4.374 4.350 0.007 0.000 0.255 183 T C -0.291 174.379 174.700 -0.050 0.000 1.035 183 T CA -0.228 61.830 62.100 -0.069 0.000 0.941 183 T CB 0.230 69.041 68.868 -0.096 0.000 1.026 183 T HN 0.136 nan 8.240 nan 0.000 0.533 184 D N 1.147 121.520 120.400 -0.044 0.000 2.911 184 D HA -0.142 4.502 4.640 0.007 0.000 0.227 184 D C 0.958 177.254 176.300 -0.006 0.000 1.164 184 D CA 0.836 54.826 54.000 -0.016 0.000 0.782 184 D CB -1.547 39.251 40.800 -0.004 0.000 1.094 184 D HN 0.393 nan 8.370 nan 0.000 0.425 185 S N -0.150 115.531 115.700 -0.032 0.000 2.584 185 S HA -0.103 4.371 4.470 0.007 0.000 0.240 185 S C 1.960 176.600 174.600 0.066 0.000 0.975 185 S CA -0.041 58.158 58.200 -0.002 0.000 0.949 185 S CB 0.309 63.457 63.200 -0.087 0.000 0.761 185 S HN 0.435 nan 8.310 nan 0.000 0.536 186 L N 2.063 123.313 121.223 0.046 0.000 1.991 186 L HA -0.241 4.103 4.340 0.007 0.000 0.221 186 L C 2.203 179.155 176.870 0.137 0.000 1.079 186 L CA 2.015 56.912 54.840 0.095 0.000 0.778 186 L CB -0.635 41.453 42.059 0.049 0.000 0.893 186 L HN 0.309 nan 8.230 nan 0.000 0.437 187 K N -0.590 119.864 120.400 0.090 0.000 2.002 187 K HA -0.191 4.133 4.320 0.007 0.000 0.209 187 K C 2.002 178.651 176.600 0.082 0.000 1.048 187 K CA 1.772 58.103 56.287 0.074 0.000 0.930 187 K CB -0.207 32.326 32.500 0.056 0.000 0.714 187 K HN 0.613 nan 8.250 nan 0.000 0.438 188 Q N 0.107 119.965 119.800 0.098 0.000 2.369 188 Q HA -0.144 4.200 4.340 0.007 0.000 0.206 188 Q C 1.865 177.944 176.000 0.132 0.000 0.963 188 Q CA 1.053 56.912 55.803 0.095 0.000 0.894 188 Q CB -0.323 28.468 28.738 0.087 0.000 0.965 188 Q HN 0.249 nan 8.270 nan 0.000 0.475 189 F N 1.571 121.525 119.950 0.007 0.000 2.074 189 F HA -0.066 4.464 4.527 0.005 0.000 0.293 189 F C 2.134 177.931 175.800 -0.005 0.000 1.116 189 F CA 1.060 59.060 58.000 0.001 0.000 1.212 189 F CB -0.476 38.517 39.000 -0.012 0.000 0.998 189 F HN -0.069 nan 8.300 nan 0.000 0.471 190 V N 1.001 120.848 119.914 -0.111 0.000 2.867 190 V HA -0.201 3.923 4.120 0.007 0.000 0.260 190 V C 1.070 177.077 176.094 -0.144 0.000 1.099 190 V CA 1.879 64.058 62.300 -0.203 0.000 1.122 190 V CB -0.759 31.030 31.823 -0.057 0.000 0.708 190 V HN 0.406 nan 8.190 nan 0.000 0.490 191 N N 0.141 118.796 118.700 -0.074 0.000 2.204 191 N HA 0.288 5.033 4.740 0.007 0.000 0.219 191 N C 0.295 175.795 175.510 -0.017 0.000 1.151 191 N CA 0.550 53.580 53.050 -0.033 0.000 0.867 191 N CB 0.685 39.173 38.487 0.002 0.000 1.043 191 N HN 0.434 nan 8.380 nan 0.000 0.516 192 A N 0.929 123.717 122.820 -0.053 0.000 2.425 192 A HA 0.461 4.785 4.320 0.007 0.000 0.249 192 A C 0.608 178.184 177.584 -0.014 0.000 1.084 192 A CA -0.129 51.892 52.037 -0.027 0.000 0.781 192 A CB 0.240 19.214 19.000 -0.043 0.000 1.019 192 A HN 0.223 nan 8.150 nan 0.000 0.490 193 S N 1.240 116.955 115.700 0.026 0.000 2.607 193 S HA 0.661 5.135 4.470 0.007 0.000 0.303 193 S C -0.655 173.993 174.600 0.081 0.000 1.086 193 S CA -0.674 57.578 58.200 0.087 0.000 0.995 193 S CB 0.547 63.821 63.200 0.123 0.000 1.084 193 S HN 0.486 nan 8.310 nan 0.000 0.507 194 Y N 1.233 121.598 120.300 0.108 0.000 2.578 194 Y HA 0.221 4.775 4.550 0.008 0.000 0.339 194 Y C 2.087 178.071 175.900 0.140 0.000 1.231 194 Y CA 1.117 59.305 58.100 0.146 0.000 1.461 194 Y CB 0.824 39.418 38.460 0.223 0.000 1.323 194 Y HN 0.987 nan 8.280 nan 0.000 0.590 195 T N -3.321 111.403 114.554 0.284 0.000 3.004 195 T HA 0.059 4.413 4.350 0.007 0.000 0.266 195 T C -0.092 174.727 174.700 0.199 0.000 0.986 195 T CA -0.287 61.932 62.100 0.198 0.000 0.902 195 T CB -0.197 68.746 68.868 0.125 0.000 1.118 195 T HN 0.614 nan 8.240 nan 0.000 0.522 196 D N 2.562 123.118 120.400 0.260 0.000 2.382 196 D HA 0.067 4.712 4.640 0.007 0.000 0.240 196 D C 1.522 177.938 176.300 0.193 0.000 1.146 196 D CA 0.382 54.511 54.000 0.215 0.000 0.897 196 D CB 1.532 42.485 40.800 0.256 0.000 1.197 196 D HN 0.240 nan 8.370 nan 0.000 0.432 197 S N 1.595 117.380 115.700 0.142 0.000 2.420 197 S HA -0.300 4.174 4.470 0.007 0.000 0.237 197 S C 1.785 176.467 174.600 0.137 0.000 1.023 197 S CA 0.730 59.003 58.200 0.122 0.000 0.991 197 S CB -0.774 62.480 63.200 0.090 0.000 0.792 197 S HN 0.620 nan 8.310 nan 0.000 0.488 198 Y N 1.432 121.699 120.300 -0.055 0.000 2.109 198 Y HA 0.056 4.610 4.550 0.007 0.000 0.281 198 Y C 1.638 177.416 175.900 -0.203 0.000 1.113 198 Y CA 1.048 59.010 58.100 -0.230 0.000 1.098 198 Y CB -0.644 37.528 38.460 -0.481 0.000 0.996 198 Y HN 0.280 nan 8.280 nan 0.000 0.485 199 Y N 0.889 121.164 120.300 -0.041 0.000 2.493 199 Y HA 0.201 4.755 4.550 0.006 0.000 0.275 199 Y C 0.784 176.866 175.900 0.303 0.000 1.183 199 Y CA -0.588 57.457 58.100 -0.091 0.000 1.258 199 Y CB -0.648 37.451 38.460 -0.601 0.000 1.108 199 Y HN -0.101 nan 8.280 nan 0.000 0.521 200 K N 0.760 121.380 120.400 0.366 0.000 2.548 200 K HA -0.024 4.300 4.320 0.007 0.000 0.277 200 K C 1.317 178.061 176.600 0.240 0.000 1.001 200 K CA 1.405 57.870 56.287 0.297 0.000 1.102 200 K CB -0.239 32.377 32.500 0.194 0.000 0.848 200 K HN 0.653 nan 8.250 nan 0.000 0.487 201 G N 2.506 111.424 108.800 0.197 0.000 2.184 201 G HA2 -0.355 3.610 3.960 0.007 0.000 0.264 201 G HA3 -0.355 3.610 3.960 0.007 0.000 0.264 201 G C 0.036 174.937 174.900 0.002 0.000 0.975 201 G CA 0.612 45.761 45.100 0.082 0.000 0.642 201 G HN 0.724 nan 8.290 nan 0.000 0.536 202 Q N 1.514 121.363 119.800 0.082 0.000 2.313 202 Q HA 0.500 4.844 4.340 0.007 0.000 0.266 202 Q C 0.837 177.043 176.000 0.345 0.000 0.989 202 Q CA 0.615 56.450 55.803 0.054 0.000 0.890 202 Q CB 0.410 29.293 28.738 0.242 0.000 1.200 202 Q HN 0.577 nan 8.270 nan 0.000 0.396 203 T N 0.052 114.913 114.554 0.511 0.000 2.949 203 T HA 0.617 4.971 4.350 0.007 0.000 0.287 203 T C 0.956 175.770 174.700 0.191 0.000 1.034 203 T CA -0.300 61.967 62.100 0.279 0.000 1.018 203 T CB 1.385 70.346 68.868 0.155 0.000 1.135 203 T HN 0.617 nan 8.240 nan 0.000 0.532 204 A N 0.436 123.278 122.820 0.036 0.000 1.917 204 A HA -0.031 4.293 4.320 0.007 0.000 0.219 204 A C 2.142 179.718 177.584 -0.013 0.000 1.182 204 A CA 1.757 53.787 52.037 -0.011 0.000 0.633 204 A CB -1.154 17.785 19.000 -0.101 0.000 0.819 204 A HN 0.819 nan 8.150 nan 0.000 0.448 205 L N -0.474 120.710 121.223 -0.065 0.000 2.079 205 L HA -0.192 4.152 4.340 0.007 0.000 0.210 205 L C 2.181 178.992 176.870 -0.098 0.000 1.081 205 L CA 2.493 57.267 54.840 -0.109 0.000 0.752 205 L CB -0.939 41.018 42.059 -0.170 0.000 0.896 205 L HN 0.587 nan 8.230 nan 0.000 0.433 206 H N -0.865 118.213 119.070 0.014 0.000 2.290 206 H HA -0.147 4.413 4.556 0.006 0.000 0.298 206 H C 2.255 177.604 175.328 0.035 0.000 1.087 206 H CA 2.323 58.389 56.048 0.030 0.000 1.291 206 H CB -0.208 29.584 29.762 0.049 0.000 1.369 206 H HN 0.329 nan 8.280 nan 0.000 0.492 207 I N 0.369 121.040 120.570 0.167 0.000 2.208 207 I HA -0.282 3.892 4.170 0.007 0.000 0.245 207 I C 2.680 178.818 176.117 0.035 0.000 1.097 207 I CA 0.922 62.279 61.300 0.095 0.000 1.363 207 I CB -0.421 37.614 38.000 0.059 0.000 1.051 207 I HN 0.335 nan 8.210 nan 0.000 0.413 208 A N 1.149 123.973 122.820 0.006 0.000 1.933 208 A HA -0.149 4.175 4.320 0.007 0.000 0.218 208 A C 2.282 179.848 177.584 -0.030 0.000 1.175 208 A CA 1.477 53.498 52.037 -0.026 0.000 0.628 208 A CB -0.672 18.300 19.000 -0.046 0.000 0.814 208 A HN 0.410 nan 8.150 nan 0.000 0.444 209 I N -0.959 119.599 120.570 -0.021 0.000 2.277 209 I HA -0.191 3.983 4.170 0.007 0.000 0.243 209 I C 2.365 178.458 176.117 -0.039 0.000 1.094 209 I CA 1.314 62.594 61.300 -0.034 0.000 1.393 209 I CB -0.642 37.336 38.000 -0.038 0.000 1.078 209 I HN 0.335 nan 8.210 nan 0.000 0.417 210 E N 0.792 120.983 120.200 -0.014 0.000 2.187 210 E HA -0.220 4.134 4.350 0.007 0.000 0.199 210 E C 1.875 178.471 176.600 -0.007 0.000 1.004 210 E CA 1.033 57.433 56.400 -0.001 0.000 0.813 210 E CB 0.023 29.776 29.700 0.089 0.000 0.736 210 E HN 0.293 nan 8.360 nan 0.000 0.468 211 R N 0.222 120.716 120.500 -0.011 0.000 2.317 211 R HA 0.138 4.482 4.340 0.007 0.000 0.208 211 R C -0.045 176.231 176.300 -0.041 0.000 0.914 211 R CA 0.090 56.176 56.100 -0.023 0.000 1.060 211 R CB -0.006 30.280 30.300 -0.023 0.000 1.015 211 R HN 0.178 nan 8.270 nan 0.000 0.498 212 R N 0.748 121.220 120.500 -0.048 0.000 3.336 212 R HA -0.165 4.179 4.340 0.007 0.000 0.260 212 R C -0.056 176.206 176.300 -0.063 0.000 1.032 212 R CA 0.488 56.553 56.100 -0.058 0.000 0.693 212 R CB -2.094 28.169 30.300 -0.061 0.000 1.134 212 R HN 0.188 nan 8.270 nan 0.000 0.433 216 L N 1.542 122.691 121.223 -0.123 0.000 2.209 216 L HA 0.104 4.448 4.340 0.007 0.000 0.207 216 L C 2.483 179.287 176.870 -0.111 0.000 1.094 216 L CA 0.748 55.525 54.840 -0.104 0.000 0.790 216 L CB -0.514 41.497 42.059 -0.079 0.000 0.932 216 L HN 0.145 nan 8.230 nan 0.000 0.447 217 V N 0.339 120.176 119.914 -0.129 0.000 2.233 217 V HA -0.317 3.807 4.120 0.007 0.000 0.247 217 V C 2.633 178.643 176.094 -0.141 0.000 1.050 217 V CA 2.603 64.838 62.300 -0.109 0.000 1.010 217 V CB -0.756 30.997 31.823 -0.117 0.000 0.637 217 V HN 0.511 nan 8.190 nan 0.000 0.444 218 T N 0.588 114.931 114.554 -0.352 0.000 2.620 218 T HA -0.322 4.032 4.350 0.007 0.000 0.267 218 T C 1.840 176.446 174.700 -0.158 0.000 1.044 218 T CA 2.240 64.101 62.100 -0.399 0.000 1.161 218 T CB -0.586 68.019 68.868 -0.438 0.000 0.862 218 T HN 0.294 nan 8.240 nan 0.000 0.438 219 L N 0.258 121.388 121.223 -0.155 0.000 2.017 219 L HA -0.020 4.324 4.340 0.007 0.000 0.208 219 L C 2.156 178.937 176.870 -0.148 0.000 1.073 219 L CA 1.498 56.253 54.840 -0.142 0.000 0.745 219 L CB -0.739 41.254 42.059 -0.110 0.000 0.894 219 L HN 0.114 nan 8.230 nan 0.000 0.432 220 L N -1.260 119.897 121.223 -0.110 0.000 2.017 220 L HA -0.161 4.184 4.340 0.007 0.000 0.208 220 L C 2.578 179.387 176.870 -0.102 0.000 1.073 220 L CA 1.392 56.173 54.840 -0.097 0.000 0.745 220 L CB -1.290 40.723 42.059 -0.076 0.000 0.894 220 L HN 0.077 nan 8.230 nan 0.000 0.432 221 V N -0.409 119.477 119.914 -0.047 0.000 2.392 221 V HA -0.287 3.837 4.120 0.007 0.000 0.249 221 V C 2.442 178.364 176.094 -0.287 0.000 1.059 221 V CA 1.604 63.891 62.300 -0.021 0.000 1.051 221 V CB -0.401 31.562 31.823 0.234 0.000 0.658 221 V HN 0.517 nan 8.190 nan 0.000 0.455 222 E N -0.125 119.747 120.200 -0.546 0.000 2.158 222 E HA -0.086 4.268 4.350 0.007 0.000 0.191 222 E C 1.210 177.286 176.600 -0.873 0.000 0.982 222 E CA 0.702 56.337 56.400 -1.275 0.000 0.823 222 E CB -0.115 29.014 29.700 -0.952 0.000 0.766 222 E HN 0.637 nan 8.360 nan 0.000 0.468 223 N N 0.090 118.543 118.700 -0.413 0.000 2.276 223 N HA 0.043 4.787 4.740 0.007 0.000 0.212 223 N C 0.513 175.951 175.510 -0.120 0.000 1.127 223 N CA 0.622 53.540 53.050 -0.220 0.000 0.834 223 N CB 1.426 39.839 38.487 -0.123 0.000 1.014 223 N HN 0.179 nan 8.380 nan 0.000 0.491 224 G N 0.659 109.380 108.800 -0.131 0.000 2.142 224 G HA2 -0.251 3.713 3.960 0.007 0.000 0.225 224 G HA3 -0.251 3.713 3.960 0.007 0.000 0.225 224 G C 0.249 175.142 174.900 -0.012 0.000 1.015 224 G CA -0.035 45.052 45.100 -0.021 0.000 0.716 224 G HN 0.552 nan 8.290 nan 0.000 0.508 225 A N 0.045 122.842 122.820 -0.039 0.000 2.546 225 A HA 0.438 4.762 4.320 0.007 0.000 0.243 225 A C 0.616 178.188 177.584 -0.021 0.000 1.063 225 A CA 0.860 52.873 52.037 -0.039 0.000 0.757 225 A CB 0.286 19.251 19.000 -0.058 0.000 0.991 225 A HN 0.739 nan 8.150 nan 0.000 0.503 226 D N 2.303 122.689 120.400 -0.024 0.000 2.371 226 D HA 0.188 4.832 4.640 0.007 0.000 0.256 226 D C 0.739 177.015 176.300 -0.041 0.000 1.193 226 D CA 0.084 54.075 54.000 -0.015 0.000 0.881 226 D CB 0.958 41.756 40.800 -0.004 0.000 1.143 226 D HN 0.083 nan 8.370 nan 0.000 0.473 227 V N 3.760 123.658 119.914 -0.026 0.000 3.306 227 V HA -0.062 4.062 4.120 0.007 0.000 0.264 227 V C 1.467 177.540 176.094 -0.033 0.000 1.149 227 V CA 1.047 63.325 62.300 -0.036 0.000 1.143 227 V CB -0.090 31.723 31.823 -0.016 0.000 0.767 227 V HN 0.574 nan 8.190 nan 0.000 0.476 228 Q N -0.062 119.728 119.800 -0.016 0.000 2.220 228 Q HA 0.368 4.712 4.340 0.007 0.000 0.205 228 Q C 0.756 176.769 176.000 0.021 0.000 0.865 228 Q CA 0.101 55.905 55.803 0.001 0.000 0.960 228 Q CB 0.478 29.217 28.738 0.003 0.000 1.097 228 Q HN 0.526 nan 8.270 nan 0.000 0.493 229 A N 1.130 123.959 122.820 0.015 0.000 2.492 229 A HA 0.490 4.815 4.320 0.007 0.000 0.254 229 A C 0.097 177.794 177.584 0.188 0.000 1.091 229 A CA 0.098 52.183 52.037 0.081 0.000 0.768 229 A CB 0.186 19.234 19.000 0.080 0.000 1.028 229 A HN 0.230 nan 8.150 nan 0.000 0.498 230 A N 2.933 125.822 122.820 0.115 0.000 2.269 230 A HA 0.598 4.923 4.320 0.007 0.000 0.302 230 A C 0.612 178.119 177.584 -0.127 0.000 1.266 230 A CA 0.159 52.217 52.037 0.035 0.000 0.894 230 A CB -0.013 18.985 19.000 -0.004 0.000 1.147 230 A HN 1.926 nan 8.150 nan 0.000 0.537 231 A N 3.302 125.852 122.820 -0.451 0.000 2.437 231 A HA 0.449 4.773 4.320 0.007 0.000 0.303 231 A C 0.572 177.735 177.584 -0.702 0.000 1.324 231 A CA -0.221 51.228 52.037 -0.981 0.000 0.983 231 A CB -0.582 17.208 19.000 -2.017 0.000 1.142 231 A HN 1.010 nan 8.150 nan 0.000 0.541 232 N N 2.069 120.633 118.700 -0.227 0.000 2.170 232 N HA 0.205 4.949 4.740 0.007 0.000 0.222 232 N C 0.621 176.219 175.510 0.147 0.000 1.218 232 N CA 0.323 53.361 53.050 -0.020 0.000 0.889 232 N CB 0.311 38.784 38.487 -0.022 0.000 1.083 232 N HN 0.525 nan 8.380 nan 0.000 0.520 233 G N -0.142 108.868 108.800 0.350 0.000 2.651 233 G HA2 0.044 4.008 3.960 0.007 0.000 0.260 233 G HA3 0.044 4.008 3.960 0.007 0.000 0.260 233 G C 0.241 175.187 174.900 0.077 0.000 1.216 233 G CA -0.351 44.883 45.100 0.224 0.000 0.913 233 G HN 0.085 nan 8.290 nan 0.000 0.535 234 D N -0.507 119.877 120.400 -0.026 0.000 2.265 234 D HA -0.156 4.488 4.640 0.007 0.000 0.208 234 D C 1.743 177.883 176.300 -0.266 0.000 0.977 234 D CA 0.821 54.780 54.000 -0.068 0.000 0.871 234 D CB -0.051 40.781 40.800 0.053 0.000 0.925 234 D HN 0.361 nan 8.370 nan 0.000 0.485 235 F N -0.124 119.289 119.950 -0.895 0.000 2.502 235 F HA -0.098 4.433 4.527 0.006 0.000 0.298 235 F C 0.904 176.152 175.800 -0.919 0.000 1.111 235 F CA 0.751 57.973 58.000 -1.296 0.000 1.445 235 F CB 0.069 37.778 39.000 -2.153 0.000 1.081 235 F HN -0.200 nan 8.300 nan 0.000 0.558 236 F N 0.603 120.323 119.950 -0.384 0.000 2.654 236 F HA 0.338 4.870 4.527 0.008 0.000 0.303 236 F C 0.224 175.809 175.800 -0.359 0.000 1.099 236 F CA -0.442 57.272 58.000 -0.477 0.000 1.270 236 F CB -0.310 38.422 39.000 -0.447 0.000 1.024 236 F HN -0.317 nan 8.300 nan 0.000 0.548 237 K N -0.166 120.157 120.400 -0.128 0.000 2.378 237 K HA 0.397 4.721 4.320 0.007 0.000 0.244 237 K C -0.265 176.280 176.600 -0.093 0.000 1.039 237 K CA -1.261 54.977 56.287 -0.081 0.000 0.863 237 K CB 1.736 34.183 32.500 -0.087 0.000 1.326 237 K HN -0.199 nan 8.250 nan 0.000 0.460 238 K N 1.773 122.115 120.400 -0.097 0.000 2.472 238 K HA -0.035 4.289 4.320 0.007 0.000 0.280 238 K C 0.026 176.613 176.600 -0.021 0.000 1.028 238 K CA 0.473 56.732 56.287 -0.047 0.000 1.045 238 K CB 0.519 32.977 32.500 -0.069 0.000 0.902 238 K HN 0.498 nan 8.250 nan 0.000 0.478 239 T N 2.422 116.985 114.554 0.015 0.000 2.872 239 T HA -0.121 4.234 4.350 0.007 0.000 0.292 239 T C 1.320 176.032 174.700 0.021 0.000 1.036 239 T CA 0.704 62.824 62.100 0.033 0.000 1.136 239 T CB 0.362 69.261 68.868 0.052 0.000 1.052 239 T HN 0.690 nan 8.240 nan 0.000 0.512 240 K N 3.359 123.776 120.400 0.029 0.000 1.991 240 K HA 0.113 4.438 4.320 0.007 0.000 0.207 240 K C 0.934 177.541 176.600 0.013 0.000 1.045 240 K CA 1.092 57.389 56.287 0.017 0.000 0.937 240 K CB -0.264 32.249 32.500 0.022 0.000 0.720 240 K HN 0.652 nan 8.250 nan 0.000 0.438 241 G N -0.175 108.635 108.800 0.017 0.000 2.470 241 G HA2 0.391 4.355 3.960 0.007 0.000 0.320 241 G HA3 0.391 4.355 3.960 0.007 0.000 0.320 241 G C -0.384 174.537 174.900 0.035 0.000 1.245 241 G CA -0.602 44.515 45.100 0.029 0.000 0.935 241 G HN 0.227 nan 8.290 nan 0.000 0.476 242 R N 0.694 121.231 120.500 0.061 0.000 2.636 242 R HA 0.128 4.472 4.340 0.007 0.000 0.259 242 R C -1.708 174.682 176.300 0.150 0.000 0.970 242 R CA -0.082 56.066 56.100 0.080 0.000 1.107 242 R CB 0.719 31.081 30.300 0.104 0.000 1.687 242 R HN 0.565 nan 8.270 nan 0.000 0.527 243 P HA 0.297 nan 4.420 nan 0.000 0.323 243 P C -0.304 177.063 177.300 0.111 0.000 1.309 243 P CA 0.229 63.401 63.100 0.122 0.000 0.739 243 P CB 0.187 31.945 31.700 0.097 0.000 1.454 244 G N -0.666 108.117 108.800 -0.028 0.000 3.429 244 G HA2 0.083 4.047 3.960 0.007 0.000 0.605 244 G HA3 0.083 4.047 3.960 0.007 0.000 0.605 244 G C -0.968 173.827 174.900 -0.175 0.000 0.973 244 G CA -0.187 44.910 45.100 -0.005 0.000 0.774 244 G HN 0.719 nan 8.290 nan 0.000 0.422 245 F N 3.809 123.481 119.950 -0.463 0.000 2.690 245 F HA 0.655 5.187 4.527 0.007 0.000 0.311 245 F C -1.110 174.699 175.800 0.014 0.000 1.111 245 F CA -1.874 56.058 58.000 -0.113 0.000 1.003 245 F CB 0.893 39.882 39.000 -0.019 0.000 1.283 245 F HN 0.841 nan 8.300 nan 0.000 0.442 246 Y N 6.804 126.500 120.300 -1.007 0.000 2.320 246 Y HA 0.589 5.143 4.550 0.006 0.000 0.334 246 Y C -0.915 174.404 175.900 -0.968 0.000 1.055 246 Y CA -1.257 56.310 58.100 -0.889 0.000 1.143 246 Y CB 1.204 39.388 38.460 -0.461 0.000 1.193 246 Y HN 0.557 nan 8.280 nan 0.000 0.477 247 F N 2.924 122.007 119.950 -1.446 0.000 2.608 247 F HA 0.520 5.051 4.527 0.006 0.000 0.383 247 F C 0.324 175.631 175.800 -0.822 0.000 1.371 247 F CA -1.177 56.227 58.000 -0.993 0.000 1.123 247 F CB -0.534 38.179 39.000 -0.479 0.000 1.207 247 F HN 0.685 nan 8.300 nan 0.000 0.512 248 G N 1.091 109.027 108.800 -1.441 0.000 2.287 248 G HA2 0.293 4.258 3.960 0.007 0.000 0.235 248 G HA3 0.293 4.258 3.960 0.007 0.000 0.235 248 G C 0.505 175.051 174.900 -0.589 0.000 1.258 248 G CA 0.959 45.373 45.100 -1.143 0.000 0.884 248 G HN 0.697 nan 8.290 nan 0.000 0.518 249 E N -0.430 119.315 120.200 -0.758 0.000 4.458 249 E HA -0.269 4.085 4.350 0.007 0.000 0.172 249 E C 0.425 177.020 176.600 -0.007 0.000 1.192 249 E CA 1.555 57.760 56.400 -0.326 0.000 2.456 249 E CB -1.168 28.431 29.700 -0.169 0.000 1.755 249 E HN 0.466 nan 8.360 nan 0.000 0.473 250 L N 1.964 123.238 121.223 0.085 0.000 2.309 250 L HA 0.268 4.613 4.340 0.007 0.000 0.282 250 L C -1.725 175.247 176.870 0.171 0.000 1.036 250 L CA -1.944 52.978 54.840 0.138 0.000 0.806 250 L CB 0.884 42.983 42.059 0.066 0.000 1.220 250 L HN -0.116 nan 8.230 nan 0.000 0.429 251 P HA -0.250 nan 4.420 nan 0.000 0.217 251 P C 1.775 179.106 177.300 0.052 0.000 1.162 251 P CA 1.370 64.494 63.100 0.039 0.000 0.901 251 P CB 0.267 31.931 31.700 -0.059 0.000 0.793 252 L N -0.885 120.366 121.223 0.046 0.000 2.013 252 L HA -0.240 4.104 4.340 0.007 0.000 0.212 252 L C 2.252 179.162 176.870 0.065 0.000 1.073 252 L CA 1.989 56.858 54.840 0.047 0.000 0.753 252 L CB -0.748 41.331 42.059 0.033 0.000 0.890 252 L HN 0.016 nan 8.230 nan 0.000 0.432 253 S N -0.211 115.541 115.700 0.087 0.000 2.356 253 S HA -0.217 4.257 4.470 0.007 0.000 0.223 253 S C 1.700 176.390 174.600 0.150 0.000 1.032 253 S CA 1.515 59.779 58.200 0.107 0.000 1.005 253 S CB -0.438 62.816 63.200 0.090 0.000 0.867 253 S HN 0.346 nan 8.310 nan 0.000 0.449 254 L N 2.142 123.474 121.223 0.182 0.000 1.971 254 L HA -0.129 4.216 4.340 0.007 0.000 0.215 254 L C 2.381 179.214 176.870 -0.063 0.000 1.072 254 L CA 2.255 57.038 54.840 -0.096 0.000 0.758 254 L CB -1.204 40.692 42.059 -0.273 0.000 0.889 254 L HN 0.264 nan 8.230 nan 0.000 0.433 255 A N -0.995 121.821 122.820 -0.007 0.000 1.972 255 A HA -0.060 4.264 4.320 0.007 0.000 0.219 255 A C 2.366 179.982 177.584 0.052 0.000 1.169 255 A CA 1.877 53.919 52.037 0.008 0.000 0.635 255 A CB -1.027 17.991 19.000 0.029 0.000 0.810 255 A HN 0.631 nan 8.150 nan 0.000 0.446 256 A N -1.176 121.697 122.820 0.088 0.000 1.855 256 A HA -0.082 4.242 4.320 0.007 0.000 0.213 256 A C 2.194 179.925 177.584 0.246 0.000 1.195 256 A CA 1.375 53.499 52.037 0.144 0.000 0.610 256 A CB -1.213 17.858 19.000 0.118 0.000 0.837 256 A HN 0.566 nan 8.150 nan 0.000 0.444 257 C N 0.237 119.674 119.300 0.229 0.000 2.409 257 C HA -0.041 4.423 4.460 0.007 0.000 0.288 257 C C 2.571 177.773 174.990 0.352 0.000 1.395 257 C CA 1.590 60.819 59.018 0.351 0.000 1.792 257 C CB -1.459 26.473 27.740 0.321 0.000 1.847 257 C HN 0.763 nan 8.230 nan 0.000 0.534 258 T N -2.824 111.815 114.554 0.141 0.000 3.145 258 T HA 0.130 4.484 4.350 0.007 0.000 0.255 258 T C 0.435 175.040 174.700 -0.158 0.000 1.039 258 T CA 0.213 62.291 62.100 -0.036 0.000 0.928 258 T CB -0.466 68.357 68.868 -0.075 0.000 1.029 258 T HN 0.354 nan 8.240 nan 0.000 0.554 259 N N 2.063 120.735 118.700 -0.046 0.000 2.681 259 N HA -0.175 4.569 4.740 0.007 0.000 0.259 259 N C -0.945 174.528 175.510 -0.061 0.000 1.066 259 N CA 0.519 53.514 53.050 -0.093 0.000 0.717 259 N CB -1.514 36.591 38.487 -0.637 0.000 0.885 259 N HN 0.803 nan 8.380 nan 0.000 0.547 260 Q N 1.403 121.208 119.800 0.009 0.000 2.907 260 Q HA 0.223 4.567 4.340 0.007 0.000 0.262 260 Q C 1.225 177.243 176.000 0.030 0.000 0.997 260 Q CA -0.447 55.354 55.803 -0.004 0.000 0.797 260 Q CB 0.846 29.571 28.738 -0.021 0.000 1.228 260 Q HN 0.436 nan 8.270 nan 0.000 0.466 261 L N 0.921 122.168 121.223 0.039 0.000 1.989 261 L HA -0.253 4.091 4.340 0.007 0.000 0.211 261 L C 2.142 179.044 176.870 0.054 0.000 1.071 261 L CA 1.893 56.766 54.840 0.054 0.000 0.749 261 L CB -0.118 41.973 42.059 0.053 0.000 0.890 261 L HN 0.682 nan 8.230 nan 0.000 0.431 262 A N 0.063 122.908 122.820 0.042 0.000 1.948 262 A HA -0.243 4.082 4.320 0.007 0.000 0.220 262 A C 2.052 179.690 177.584 0.090 0.000 1.177 262 A CA 2.008 54.077 52.037 0.053 0.000 0.636 262 A CB -0.747 18.267 19.000 0.023 0.000 0.815 262 A HN 0.548 nan 8.150 nan 0.000 0.449 263 I N -0.788 119.826 120.570 0.073 0.000 2.406 263 I HA -0.141 4.033 4.170 0.007 0.000 0.249 263 I C 2.261 178.460 176.117 0.137 0.000 1.122 263 I CA 0.645 62.013 61.300 0.113 0.000 1.431 263 I CB -0.453 37.576 38.000 0.049 0.000 1.087 263 I HN 0.124 nan 8.210 nan 0.000 0.424 264 V N 1.505 121.473 119.914 0.091 0.000 2.282 264 V HA -0.323 3.801 4.120 0.007 0.000 0.249 264 V C 2.531 178.675 176.094 0.083 0.000 1.057 264 V CA 1.981 64.328 62.300 0.078 0.000 1.032 264 V CB -0.700 31.162 31.823 0.065 0.000 0.645 264 V HN 0.397 nan 8.190 nan 0.000 0.447 265 K N -0.817 119.638 120.400 0.093 0.000 1.991 265 K HA -0.216 4.108 4.320 0.007 0.000 0.212 265 K C 2.116 178.783 176.600 0.111 0.000 1.049 265 K CA 2.112 58.451 56.287 0.087 0.000 0.932 265 K CB -0.473 32.078 32.500 0.085 0.000 0.717 265 K HN 0.439 nan 8.250 nan 0.000 0.441 266 F N 1.922 121.886 119.950 0.023 0.000 2.192 266 F HA -0.215 4.317 4.527 0.007 0.000 0.301 266 F C 1.735 177.558 175.800 0.038 0.000 1.079 266 F CA 1.167 59.186 58.000 0.032 0.000 1.303 266 F CB -0.020 38.995 39.000 0.026 0.000 1.024 266 F HN -0.040 nan 8.300 nan 0.000 0.494 267 L N -0.389 120.869 121.223 0.057 0.000 2.027 267 L HA -0.216 4.128 4.340 0.007 0.000 0.206 267 L C 2.353 179.161 176.870 -0.103 0.000 1.074 267 L CA 1.231 56.047 54.840 -0.040 0.000 0.745 267 L CB -0.640 41.447 42.059 0.047 0.000 0.898 267 L HN 0.178 nan 8.230 nan 0.000 0.433 268 L N -1.129 120.069 121.223 -0.041 0.000 2.217 268 L HA -0.148 4.196 4.340 0.007 0.000 0.211 268 L C 2.360 179.204 176.870 -0.043 0.000 1.107 268 L CA 1.005 55.836 54.840 -0.016 0.000 0.783 268 L CB -0.228 41.845 42.059 0.023 0.000 0.919 268 L HN 0.345 nan 8.230 nan 0.000 0.442 269 Q N -0.308 119.437 119.800 -0.092 0.000 2.392 269 Q HA 0.028 4.372 4.340 0.007 0.000 0.219 269 Q C 0.381 176.283 176.000 -0.163 0.000 0.895 269 Q CA -0.190 55.556 55.803 -0.094 0.000 0.929 269 Q CB 0.084 28.797 28.738 -0.042 0.000 1.077 269 Q HN 0.600 nan 8.270 nan 0.000 0.532 270 N N 0.020 118.512 118.700 -0.345 0.000 2.305 270 N HA -0.085 4.659 4.740 0.007 0.000 0.232 270 N C 0.379 175.771 175.510 -0.197 0.000 1.274 270 N CA 0.684 53.493 53.050 -0.401 0.000 0.870 270 N CB 0.564 38.495 38.487 -0.927 0.000 1.105 270 N HN -0.208 nan 8.380 nan 0.000 0.436 271 S N -0.344 115.252 115.700 -0.173 0.000 2.453 271 S HA -0.037 4.437 4.470 0.007 0.000 0.231 271 S C 0.730 175.117 174.600 -0.354 0.000 1.005 271 S CA 0.532 58.539 58.200 -0.321 0.000 0.949 271 S CB -0.494 62.383 63.200 -0.537 0.000 0.774 271 S HN 0.706 nan 8.310 nan 0.000 0.510 272 W N 1.308 122.552 121.300 -0.094 0.000 2.539 272 W HA 0.342 5.004 4.660 0.005 0.000 0.299 272 W C 1.234 177.717 176.519 -0.060 0.000 1.165 272 W CA -0.111 57.202 57.345 -0.053 0.000 1.400 272 W CB 0.225 29.673 29.460 -0.020 0.000 1.123 272 W HN 0.137 nan 8.180 nan 0.000 0.533 273 Q N 0.960 120.841 119.800 0.135 0.000 2.406 273 Q HA 0.201 4.545 4.340 0.007 0.000 0.244 273 Q C -2.773 173.213 176.000 -0.023 0.000 0.884 273 Q CA -1.934 53.895 55.803 0.042 0.000 0.813 273 Q CB 2.198 30.969 28.738 0.055 0.000 1.368 273 Q HN -0.279 nan 8.270 nan 0.000 0.439 274 P HA 0.153 nan 4.420 nan 0.000 0.275 274 P C -0.725 176.559 177.300 -0.028 0.000 1.227 274 P CA -0.042 63.032 63.100 -0.044 0.000 0.781 274 P CB 1.121 32.817 31.700 -0.007 0.000 0.906 275 A N 2.739 125.542 122.820 -0.029 0.000 2.462 275 A HA 0.082 4.406 4.320 0.007 0.000 0.243 275 A C 0.507 178.073 177.584 -0.030 0.000 1.076 275 A CA -0.113 51.912 52.037 -0.021 0.000 0.773 275 A CB -0.359 18.635 19.000 -0.010 0.000 1.010 275 A HN 0.555 nan 8.150 nan 0.000 0.493 276 D N 2.395 122.769 120.400 -0.043 0.000 2.344 276 D HA 0.021 4.666 4.640 0.007 0.000 0.253 276 D C 0.841 177.104 176.300 -0.063 0.000 1.255 276 D CA -0.074 53.880 54.000 -0.077 0.000 0.894 276 D CB 0.233 40.996 40.800 -0.062 0.000 1.067 276 D HN 0.466 nan 8.370 nan 0.000 0.492 277 I N 2.907 123.429 120.570 -0.080 0.000 2.850 277 I HA -0.220 3.955 4.170 0.007 0.000 0.266 277 I C 1.303 177.391 176.117 -0.049 0.000 1.257 277 I CA 0.894 62.168 61.300 -0.042 0.000 1.465 277 I CB 0.174 38.170 38.000 -0.006 0.000 1.091 277 I HN 0.345 nan 8.210 nan 0.000 0.467 278 S N -0.247 115.416 115.700 -0.062 0.000 2.568 278 S HA 0.430 4.904 4.470 0.007 0.000 0.232 278 S C 0.787 175.374 174.600 -0.021 0.000 0.975 278 S CA -0.203 57.969 58.200 -0.045 0.000 0.949 278 S CB 0.004 63.172 63.200 -0.054 0.000 0.829 278 S HN 0.256 nan 8.310 nan 0.000 0.479 279 A N 1.811 124.622 122.820 -0.016 0.000 2.466 279 A HA 0.580 4.905 4.320 0.007 0.000 0.238 279 A C 0.350 177.949 177.584 0.025 0.000 1.074 279 A CA -0.255 51.782 52.037 0.001 0.000 0.774 279 A CB 0.204 19.204 19.000 -0.000 0.000 1.015 279 A HN 0.596 nan 8.150 nan 0.000 0.498 280 R N 0.535 121.055 120.500 0.034 0.000 2.514 280 R HA 0.367 4.711 4.340 0.007 0.000 0.301 280 R C -0.508 175.818 176.300 0.044 0.000 0.962 280 R CA -0.645 55.490 56.100 0.057 0.000 0.882 280 R CB 1.288 31.621 30.300 0.056 0.000 1.143 280 R HN 0.921 nan 8.270 nan 0.000 0.452 281 D N 0.869 121.303 120.400 0.056 0.000 2.414 281 D HA -0.071 4.573 4.640 0.007 0.000 0.259 281 D C 0.981 177.298 176.300 0.029 0.000 1.269 281 D CA -0.199 53.825 54.000 0.040 0.000 1.028 281 D CB 0.419 41.252 40.800 0.056 0.000 1.093 281 D HN 0.386 nan 8.370 nan 0.000 0.545 282 S N -0.968 114.742 115.700 0.017 0.000 2.420 282 S HA -0.168 4.306 4.470 0.007 0.000 0.237 282 S C 1.771 176.364 174.600 -0.012 0.000 1.023 282 S CA 1.136 59.336 58.200 0.001 0.000 0.991 282 S CB -0.676 62.520 63.200 -0.006 0.000 0.792 282 S HN 0.355 nan 8.310 nan 0.000 0.488 283 V N 0.911 120.816 119.914 -0.014 0.000 3.541 283 V HA 0.369 4.493 4.120 0.007 0.000 0.267 283 V C 1.828 177.891 176.094 -0.052 0.000 1.213 283 V CA 0.779 63.049 62.300 -0.050 0.000 1.149 283 V CB -0.473 31.292 31.823 -0.096 0.000 0.822 283 V HN 0.847 nan 8.190 nan 0.000 0.462 284 G N 0.487 109.278 108.800 -0.015 0.000 2.179 284 G HA2 -0.210 3.754 3.960 0.007 0.000 0.220 284 G HA3 -0.210 3.754 3.960 0.007 0.000 0.220 284 G C 0.043 174.963 174.900 0.034 0.000 0.990 284 G CA -0.029 45.065 45.100 -0.010 0.000 0.646 284 G HN 0.467 nan 8.290 nan 0.000 0.517 285 N N 1.765 120.502 118.700 0.060 0.000 2.514 285 N HA 0.520 5.264 4.740 0.007 0.000 0.277 285 N C 0.880 176.557 175.510 0.278 0.000 1.126 285 N CA 0.794 53.971 53.050 0.211 0.000 0.978 285 N CB 1.325 39.935 38.487 0.205 0.000 1.106 285 N HN 0.615 nan 8.380 nan 0.000 0.461 286 T N -2.625 112.151 114.554 0.371 0.000 2.880 286 T HA 0.286 4.640 4.350 0.007 0.000 0.279 286 T C 1.618 176.368 174.700 0.082 0.000 0.990 286 T CA -0.792 61.380 62.100 0.119 0.000 0.938 286 T CB 0.198 69.058 68.868 -0.013 0.000 1.206 286 T HN 0.070 nan 8.240 nan 0.000 0.573 287 V N 0.804 120.731 119.914 0.021 0.000 2.392 287 V HA -0.132 3.993 4.120 0.007 0.000 0.249 287 V C 2.638 178.742 176.094 0.016 0.000 1.059 287 V CA 1.579 63.892 62.300 0.023 0.000 1.051 287 V CB -1.487 30.334 31.823 -0.002 0.000 0.658 287 V HN 0.725 nan 8.190 nan 0.000 0.455 288 L N -0.978 120.202 121.223 -0.071 0.000 2.056 288 L HA -0.113 4.231 4.340 0.007 0.000 0.207 288 L C 2.823 179.748 176.870 0.091 0.000 1.078 288 L CA 1.537 56.340 54.840 -0.061 0.000 0.749 288 L CB -1.001 40.899 42.059 -0.266 0.000 0.901 288 L HN 0.365 nan 8.230 nan 0.000 0.433 289 H N 0.276 119.414 119.070 0.113 0.000 2.290 289 H HA -0.138 4.422 4.556 0.007 0.000 0.298 289 H C 2.338 177.751 175.328 0.142 0.000 1.087 289 H CA 1.617 57.739 56.048 0.123 0.000 1.291 289 H CB -0.359 29.462 29.762 0.098 0.000 1.369 289 H HN 0.346 nan 8.280 nan 0.000 0.492 290 A N 1.132 124.106 122.820 0.257 0.000 1.908 290 A HA -0.140 4.184 4.320 0.007 0.000 0.218 290 A C 2.805 180.491 177.584 0.169 0.000 1.181 290 A CA 1.304 53.454 52.037 0.189 0.000 0.627 290 A CB -0.974 18.047 19.000 0.035 0.000 0.818 290 A HN 0.294 nan 8.150 nan 0.000 0.445 291 L N -0.619 120.696 121.223 0.153 0.000 2.046 291 L HA -0.183 4.161 4.340 0.007 0.000 0.208 291 L C 2.550 179.475 176.870 0.091 0.000 1.077 291 L CA 1.245 56.155 54.840 0.118 0.000 0.747 291 L CB -0.480 41.663 42.059 0.139 0.000 0.896 291 L HN 0.269 nan 8.230 nan 0.000 0.432 292 V N -0.415 119.579 119.914 0.134 0.000 2.392 292 V HA -0.298 3.827 4.120 0.007 0.000 0.249 292 V C 2.381 178.538 176.094 0.106 0.000 1.059 292 V CA 1.941 64.298 62.300 0.095 0.000 1.051 292 V CB -0.426 31.477 31.823 0.134 0.000 0.658 292 V HN 0.415 nan 8.190 nan 0.000 0.455 293 E N -0.450 119.849 120.200 0.164 0.000 2.208 293 E HA -0.105 4.249 4.350 0.007 0.000 0.193 293 E C 1.914 178.631 176.600 0.194 0.000 0.988 293 E CA 0.643 57.152 56.400 0.181 0.000 0.828 293 E CB 0.019 29.889 29.700 0.284 0.000 0.763 293 E HN 0.343 nan 8.360 nan 0.000 0.478 294 V N 0.130 120.162 119.914 0.196 0.000 3.406 294 V HA 0.250 4.375 4.120 0.007 0.000 0.263 294 V C 0.633 176.830 176.094 0.172 0.000 1.172 294 V CA 0.536 62.986 62.300 0.250 0.000 1.140 294 V CB -0.322 31.691 31.823 0.317 0.000 0.784 294 V HN 0.318 nan 8.190 nan 0.000 0.467 295 A N 1.248 124.114 122.820 0.077 0.000 2.462 295 A HA 0.334 4.658 4.320 0.007 0.000 0.243 295 A C 0.617 178.237 177.584 0.059 0.000 1.076 295 A CA 0.538 52.590 52.037 0.025 0.000 0.773 295 A CB 0.059 19.042 19.000 -0.028 0.000 1.010 295 A HN 0.570 nan 8.150 nan 0.000 0.493 296 D N 0.063 120.496 120.400 0.054 0.000 2.582 296 D HA 0.047 4.691 4.640 0.007 0.000 0.246 296 D C 0.052 176.374 176.300 0.036 0.000 1.334 296 D CA -0.205 53.829 54.000 0.056 0.000 0.805 296 D CB -0.531 40.313 40.800 0.074 0.000 1.087 296 D HN 0.486 nan 8.370 nan 0.000 0.499 297 N N 0.186 118.899 118.700 0.021 0.000 2.753 297 N HA -0.158 4.586 4.740 0.007 0.000 0.251 297 N C -0.284 175.236 175.510 0.017 0.000 1.097 297 N CA 1.550 54.608 53.050 0.013 0.000 0.786 297 N CB -2.062 36.433 38.487 0.013 0.000 1.137 297 N HN 0.689 nan 8.380 nan 0.000 0.566 298 T N -3.553 111.017 114.554 0.026 0.000 2.922 298 T HA 0.532 4.886 4.350 0.007 0.000 0.285 298 T C 1.637 176.354 174.700 0.028 0.000 1.005 298 T CA -0.539 61.579 62.100 0.029 0.000 1.061 298 T CB 2.274 71.165 68.868 0.038 0.000 1.007 298 T HN -0.155 nan 8.240 nan 0.000 0.502 299 V N 1.427 121.356 119.914 0.025 0.000 2.295 299 V HA -0.142 3.982 4.120 0.007 0.000 0.246 299 V C 2.357 178.470 176.094 0.033 0.000 1.049 299 V CA 2.029 64.343 62.300 0.023 0.000 1.024 299 V CB -0.623 31.213 31.823 0.020 0.000 0.648 299 V HN 0.902 nan 8.190 nan 0.000 0.447 300 D N -0.425 120.004 120.400 0.048 0.000 2.264 300 D HA -0.138 4.506 4.640 0.007 0.000 0.208 300 D C 2.023 178.407 176.300 0.140 0.000 0.966 300 D CA 0.928 54.973 54.000 0.076 0.000 0.864 300 D CB -0.334 40.504 40.800 0.063 0.000 0.933 300 D HN 0.561 nan 8.370 nan 0.000 0.499 301 N N 0.917 119.690 118.700 0.122 0.000 2.092 301 N HA -0.135 4.609 4.740 0.007 0.000 0.189 301 N C 1.544 177.045 175.510 -0.016 0.000 1.040 301 N CA 1.359 54.503 53.050 0.156 0.000 0.845 301 N CB -0.010 38.539 38.487 0.103 0.000 1.017 301 N HN -0.101 nan 8.380 nan 0.000 0.426 302 T N 1.799 116.324 114.554 -0.048 0.000 2.597 302 T HA -0.219 4.135 4.350 0.007 0.000 0.267 302 T C 1.849 176.455 174.700 -0.157 0.000 1.053 302 T CA 1.782 63.812 62.100 -0.117 0.000 1.165 302 T CB -0.383 68.448 68.868 -0.062 0.000 0.863 302 T HN 0.358 nan 8.240 nan 0.000 0.427 303 K N 0.028 120.393 120.400 -0.059 0.000 2.034 303 K HA -0.200 4.124 4.320 0.007 0.000 0.214 303 K C 2.183 178.766 176.600 -0.028 0.000 1.051 303 K CA 2.195 58.461 56.287 -0.036 0.000 0.931 303 K CB -0.401 32.117 32.500 0.029 0.000 0.715 303 K HN 0.483 nan 8.250 nan 0.000 0.446 304 F N 0.498 120.418 119.950 -0.051 0.000 2.146 304 F HA -0.100 4.431 4.527 0.007 0.000 0.298 304 F C 1.660 177.434 175.800 -0.044 0.000 1.096 304 F CA 0.938 58.914 58.000 -0.038 0.000 1.275 304 F CB -0.739 38.250 39.000 -0.018 0.000 1.008 304 F HN -0.189 nan 8.300 nan 0.000 0.480 305 V N 0.470 119.744 119.914 -1.067 0.000 2.295 305 V HA -0.272 3.852 4.120 0.007 0.000 0.246 305 V C 2.556 178.382 176.094 -0.448 0.000 1.049 305 V CA 2.388 64.152 62.300 -0.894 0.000 1.024 305 V CB -1.252 30.160 31.823 -0.685 0.000 0.648 305 V HN 0.539 nan 8.190 nan 0.000 0.447 306 T N 0.293 114.551 114.554 -0.493 0.000 2.699 306 T HA -0.122 4.232 4.350 0.007 0.000 0.268 306 T C 1.179 175.513 174.700 -0.609 0.000 1.036 306 T CA 1.547 63.176 62.100 -0.785 0.000 1.147 306 T CB -0.176 68.194 68.868 -0.829 0.000 0.862 306 T HN 0.729 nan 8.240 nan 0.000 0.446 310 N N 1.344 120.223 118.700 0.299 0.000 2.049 310 N HA -0.266 4.479 4.740 0.007 0.000 0.198 310 N C 1.507 177.085 175.510 0.113 0.000 1.030 310 N CA 2.462 55.661 53.050 0.249 0.000 0.870 310 N CB -0.151 38.487 38.487 0.252 0.000 1.045 310 N HN 0.490 nan 8.380 nan 0.000 0.434 311 E N -0.320 119.929 120.200 0.082 0.000 2.085 311 E HA -0.098 4.257 4.350 0.007 0.000 0.194 311 E C 1.866 178.479 176.600 0.021 0.000 0.994 311 E CA 0.857 57.288 56.400 0.052 0.000 0.801 311 E CB -0.265 29.468 29.700 0.056 0.000 0.743 311 E HN 0.415 nan 8.360 nan 0.000 0.453 312 I N 0.211 120.775 120.570 -0.010 0.000 2.226 312 I HA -0.237 3.938 4.170 0.007 0.000 0.245 312 I C 2.232 178.312 176.117 -0.062 0.000 1.100 312 I CA 1.081 62.351 61.300 -0.050 0.000 1.374 312 I CB -0.927 37.004 38.000 -0.117 0.000 1.057 312 I HN 0.212 nan 8.210 nan 0.000 0.413 313 L N 0.173 121.348 121.223 -0.079 0.000 2.027 313 L HA -0.199 4.146 4.340 0.007 0.000 0.206 313 L C 2.577 179.440 176.870 -0.010 0.000 1.074 313 L CA 1.325 56.130 54.840 -0.058 0.000 0.745 313 L CB -0.468 41.567 42.059 -0.040 0.000 0.898 313 L HN 0.117 nan 8.230 nan 0.000 0.433 314 I N -0.515 120.062 120.570 0.012 0.000 2.248 314 I HA -0.323 3.852 4.170 0.007 0.000 0.248 314 I C 2.238 178.357 176.117 0.003 0.000 1.107 314 I CA 1.121 62.430 61.300 0.016 0.000 1.373 314 I CB -0.143 37.874 38.000 0.028 0.000 1.055 314 I HN 0.222 nan 8.210 nan 0.000 0.418 315 L N 0.255 121.478 121.223 0.001 0.000 2.179 315 L HA 0.032 4.376 4.340 0.007 0.000 0.208 315 L C 2.511 179.382 176.870 0.002 0.000 1.096 315 L CA 1.648 56.487 54.840 -0.002 0.000 0.779 315 L CB -1.590 40.474 42.059 0.009 0.000 0.922 315 L HN 0.182 nan 8.230 nan 0.000 0.443 316 G N -0.753 108.054 108.800 0.012 0.000 2.453 316 G HA2 -0.254 3.710 3.960 0.007 0.000 0.215 316 G HA3 -0.254 3.710 3.960 0.007 0.000 0.215 316 G C 1.682 176.596 174.900 0.024 0.000 1.201 316 G CA 0.883 46.007 45.100 0.039 0.000 0.784 316 G HN 0.464 nan 8.290 nan 0.000 0.545 317 A N 0.288 123.109 122.820 0.002 0.000 1.972 317 A HA 0.013 4.337 4.320 0.007 0.000 0.219 317 A C 2.205 179.773 177.584 -0.027 0.000 1.169 317 A CA 2.138 54.172 52.037 -0.005 0.000 0.635 317 A CB -0.350 18.650 19.000 -0.001 0.000 0.810 317 A HN 0.423 nan 8.150 nan 0.000 0.446 318 K N -1.030 119.346 120.400 -0.040 0.000 1.991 318 K HA -0.058 4.266 4.320 0.007 0.000 0.207 318 K C 1.743 178.267 176.600 -0.127 0.000 1.045 318 K CA 1.245 57.494 56.287 -0.063 0.000 0.937 318 K CB -0.224 32.245 32.500 -0.052 0.000 0.720 318 K HN 0.295 nan 8.250 nan 0.000 0.438 319 L N 0.405 121.508 121.223 -0.200 0.000 2.095 319 L HA -0.057 4.287 4.340 0.007 0.000 0.204 319 L C 0.626 177.056 176.870 -0.733 0.000 1.080 319 L CA 1.578 56.125 54.840 -0.489 0.000 0.759 319 L CB -0.347 41.376 42.059 -0.560 0.000 0.914 319 L HN 0.278 nan 8.230 nan 0.000 0.439 320 H N -1.802 117.255 119.070 -0.021 0.000 2.651 320 H HA 0.255 4.815 4.556 0.007 0.000 0.252 320 H C -1.851 173.466 175.328 -0.018 0.000 1.365 320 H CA -1.395 54.642 56.048 -0.020 0.000 1.539 320 H CB 0.925 30.674 29.762 -0.022 0.000 1.621 320 H HN 0.038 nan 8.280 nan 0.000 0.526 321 P HA -0.102 nan 4.420 nan 0.000 0.221 321 P C 1.680 178.997 177.300 0.028 0.000 1.150 321 P CA 1.075 64.188 63.100 0.022 0.000 0.800 321 P CB 0.172 31.874 31.700 0.002 0.000 0.787 322 T N -2.919 111.658 114.554 0.037 0.000 2.962 322 T HA -0.010 4.344 4.350 0.007 0.000 0.270 322 T C 0.853 175.565 174.700 0.020 0.000 1.088 322 T CA 0.436 62.552 62.100 0.025 0.000 1.127 322 T CB -0.615 68.268 68.868 0.025 0.000 0.883 322 T HN -0.129 nan 8.240 nan 0.000 0.493 323 L N 2.298 123.538 121.223 0.028 0.000 2.315 323 L HA 0.334 4.678 4.340 0.007 0.000 0.283 323 L C 0.477 177.349 176.870 0.003 0.000 1.089 323 L CA 0.090 54.937 54.840 0.012 0.000 0.833 323 L CB 0.347 42.413 42.059 0.010 0.000 1.170 323 L HN 0.253 nan 8.230 nan 0.000 0.442 324 K N 4.070 124.469 120.400 -0.002 0.000 2.142 324 K HA 0.089 4.413 4.320 0.007 0.000 0.250 324 K C 0.966 177.556 176.600 -0.017 0.000 1.148 324 K CA -0.502 55.781 56.287 -0.005 0.000 1.040 324 K CB 0.709 33.209 32.500 -0.000 0.000 1.569 324 K HN 0.347 nan 8.250 nan 0.000 0.361 325 L N 1.858 123.062 121.223 -0.031 0.000 2.083 325 L HA -0.163 4.181 4.340 0.007 0.000 0.209 325 L C 1.560 178.387 176.870 -0.071 0.000 1.083 325 L CA 1.870 56.673 54.840 -0.061 0.000 0.752 325 L CB -0.241 41.764 42.059 -0.090 0.000 0.899 325 L HN 0.541 nan 8.230 nan 0.000 0.433 326 E N -0.964 119.209 120.200 -0.044 0.000 2.481 326 E HA -0.108 4.246 4.350 0.007 0.000 0.195 326 E C 1.466 178.068 176.600 0.003 0.000 1.047 326 E CA 0.189 56.578 56.400 -0.018 0.000 0.867 326 E CB 0.121 29.842 29.700 0.034 0.000 0.858 326 E HN 0.577 nan 8.360 nan 0.000 0.513 327 E N 0.342 120.543 120.200 0.001 0.000 2.447 327 E HA 0.052 4.407 4.350 0.007 0.000 0.195 327 E C 0.205 176.825 176.600 0.033 0.000 1.028 327 E CA -0.026 56.385 56.400 0.019 0.000 0.876 327 E CB 0.353 30.061 29.700 0.014 0.000 0.885 327 E HN 0.235 nan 8.360 nan 0.000 0.500 328 I N 3.026 123.608 120.570 0.019 0.000 2.517 328 I HA -0.028 4.146 4.170 0.007 0.000 0.285 328 I C 0.704 176.926 176.117 0.175 0.000 1.106 328 I CA -0.013 61.320 61.300 0.056 0.000 1.402 328 I CB 0.399 38.412 38.000 0.021 0.000 1.399 328 I HN -0.056 nan 8.210 nan 0.000 0.535 329 T N 2.722 117.375 114.554 0.166 0.000 2.817 329 T HA 0.254 4.608 4.350 0.007 0.000 0.293 329 T C 0.107 174.884 174.700 0.128 0.000 0.964 329 T CA -1.118 61.083 62.100 0.168 0.000 1.085 329 T CB 0.902 69.813 68.868 0.071 0.000 0.921 329 T HN 0.632 nan 8.240 nan 0.000 0.502 330 N N 3.046 121.700 118.700 -0.076 0.000 2.294 330 N HA 0.107 4.851 4.740 0.007 0.000 0.248 330 N C 0.940 176.381 175.510 -0.116 0.000 1.300 330 N CA -0.782 52.116 53.050 -0.254 0.000 0.925 330 N CB 0.341 38.430 38.487 -0.664 0.000 1.188 330 N HN 0.666 nan 8.380 nan 0.000 0.512 331 R N -0.854 119.587 120.500 -0.099 0.000 2.293 331 R HA 0.004 4.348 4.340 0.007 0.000 0.219 331 R C 0.673 176.939 176.300 -0.057 0.000 1.091 331 R CA 0.981 57.046 56.100 -0.058 0.000 1.004 331 R CB -0.059 30.212 30.300 -0.048 0.000 0.865 331 R HN 0.568 nan 8.270 nan 0.000 0.469 332 K N -0.669 119.684 120.400 -0.077 0.000 2.437 332 K HA 0.095 4.419 4.320 0.007 0.000 0.198 332 K C 0.555 177.130 176.600 -0.042 0.000 1.024 332 K CA 0.479 56.730 56.287 -0.059 0.000 1.148 332 K CB 0.967 33.425 32.500 -0.069 0.000 0.860 332 K HN 0.304 nan 8.250 nan 0.000 0.515 333 G N 1.602 110.381 108.800 -0.035 0.000 2.143 333 G HA2 -0.261 3.703 3.960 0.007 0.000 0.248 333 G HA3 -0.261 3.703 3.960 0.007 0.000 0.248 333 G C -0.067 174.835 174.900 0.004 0.000 0.991 333 G CA -0.080 45.014 45.100 -0.010 0.000 0.689 333 G HN 0.213 nan 8.290 nan 0.000 0.522 334 L N 1.989 123.204 121.223 -0.014 0.000 2.282 334 L HA 0.515 4.860 4.340 0.007 0.000 0.288 334 L C 1.376 178.333 176.870 0.144 0.000 1.033 334 L CA -0.424 54.432 54.840 0.026 0.000 0.807 334 L CB 1.368 43.418 42.059 -0.015 0.000 1.209 334 L HN 0.346 nan 8.230 nan 0.000 0.423 335 T N -0.042 114.616 114.554 0.174 0.000 2.802 335 T HA 0.129 4.483 4.350 0.007 0.000 0.305 335 T C -1.820 173.075 174.700 0.326 0.000 1.053 335 T CA -1.239 61.008 62.100 0.246 0.000 1.058 335 T CB 0.837 69.777 68.868 0.120 0.000 0.988 335 T HN 0.329 nan 8.240 nan 0.000 0.539 336 P HA -0.114 nan 4.420 nan 0.000 0.214 336 P C 1.849 179.260 177.300 0.184 0.000 1.163 336 P CA 0.602 63.840 63.100 0.230 0.000 0.889 336 P CB -0.140 31.634 31.700 0.122 0.000 0.790 337 L N -0.321 120.981 121.223 0.133 0.000 1.997 337 L HA -0.250 4.094 4.340 0.007 0.000 0.216 337 L C 2.251 179.162 176.870 0.068 0.000 1.074 337 L CA 2.691 57.577 54.840 0.077 0.000 0.763 337 L CB -1.432 40.661 42.059 0.058 0.000 0.890 337 L HN -0.083 nan 8.230 nan 0.000 0.434 338 A N -0.857 122.010 122.820 0.079 0.000 1.969 338 A HA -0.148 4.177 4.320 0.007 0.000 0.218 338 A C 2.330 179.945 177.584 0.052 0.000 1.169 338 A CA 1.710 53.781 52.037 0.056 0.000 0.635 338 A CB -0.861 18.169 19.000 0.051 0.000 0.810 338 A HN 0.568 nan 8.150 nan 0.000 0.445 339 L N -0.605 120.667 121.223 0.080 0.000 1.976 339 L HA -0.202 4.142 4.340 0.007 0.000 0.209 339 L C 2.973 179.874 176.870 0.052 0.000 1.071 339 L CA 1.644 56.523 54.840 0.064 0.000 0.746 339 L CB -0.701 41.425 42.059 0.112 0.000 0.890 339 L HN 0.441 nan 8.230 nan 0.000 0.432 340 A N -0.051 122.807 122.820 0.063 0.000 1.915 340 A HA -0.341 3.984 4.320 0.007 0.000 0.220 340 A C 2.344 179.939 177.584 0.019 0.000 1.198 340 A CA 2.528 54.584 52.037 0.032 0.000 0.647 340 A CB -0.975 18.032 19.000 0.012 0.000 0.825 340 A HN 0.623 nan 8.150 nan 0.000 0.456 341 A N -0.388 122.444 122.820 0.019 0.000 1.970 341 A HA 0.056 4.380 4.320 0.007 0.000 0.216 341 A C 2.440 180.029 177.584 0.009 0.000 1.170 341 A CA 1.889 53.932 52.037 0.011 0.000 0.645 341 A CB -0.843 18.163 19.000 0.010 0.000 0.816 341 A HN 1.081 nan 8.150 nan 0.000 0.447 342 S N 0.537 116.244 115.700 0.011 0.000 2.399 342 S HA -0.117 4.357 4.470 0.007 0.000 0.231 342 S C 1.592 176.193 174.600 0.002 0.000 1.022 342 S CA 1.560 59.762 58.200 0.004 0.000 0.983 342 S CB -0.632 62.568 63.200 -0.000 0.000 0.803 342 S HN 0.884 nan 8.310 nan 0.000 0.480 343 S N -0.120 115.584 115.700 0.007 0.000 2.574 343 S HA 0.559 5.033 4.470 0.007 0.000 0.242 343 S C 1.143 175.748 174.600 0.009 0.000 0.982 343 S CA 0.010 58.214 58.200 0.007 0.000 0.977 343 S CB -0.264 62.942 63.200 0.010 0.000 0.814 343 S HN 1.352 nan 8.310 nan 0.000 0.464 344 G N 2.396 111.201 108.800 0.007 0.000 2.341 344 G HA2 -0.253 3.711 3.960 0.007 0.000 0.292 344 G HA3 -0.253 3.711 3.960 0.007 0.000 0.292 344 G C -0.080 174.824 174.900 0.007 0.000 1.021 344 G CA -0.014 45.090 45.100 0.006 0.000 0.905 344 G HN 0.471 nan 8.290 nan 0.000 0.508 345 K N 0.005 120.408 120.400 0.006 0.000 2.333 345 K HA 0.393 4.717 4.320 0.007 0.000 0.241 345 K C 1.467 178.061 176.600 -0.009 0.000 1.193 345 K CA -0.557 55.730 56.287 0.000 0.000 1.142 345 K CB 0.350 32.851 32.500 0.001 0.000 1.731 345 K HN 0.344 nan 8.250 nan 0.000 0.344 346 I N 0.454 121.021 120.570 -0.005 0.000 2.286 346 I HA -0.167 4.007 4.170 0.007 0.000 0.245 346 I C 2.298 178.412 176.117 -0.005 0.000 1.104 346 I CA 1.333 62.630 61.300 -0.004 0.000 1.397 346 I CB -0.119 37.881 38.000 0.000 0.000 1.072 346 I HN 0.602 nan 8.210 nan 0.000 0.417 347 G N 0.082 108.877 108.800 -0.007 0.000 2.442 347 G HA2 -0.191 3.773 3.960 0.007 0.000 0.219 347 G HA3 -0.191 3.773 3.960 0.007 0.000 0.219 347 G C 1.658 176.558 174.900 -0.000 0.000 1.141 347 G CA 1.269 46.367 45.100 -0.003 0.000 0.763 347 G HN 0.284 nan 8.290 nan 0.000 0.554 348 V N 0.667 120.559 119.914 -0.037 0.000 2.346 348 V HA -0.009 4.115 4.120 0.007 0.000 0.244 348 V C 2.598 178.666 176.094 -0.044 0.000 1.037 348 V CA 1.215 63.471 62.300 -0.074 0.000 1.029 348 V CB -0.532 31.206 31.823 -0.142 0.000 0.663 348 V HN 0.390 nan 8.190 nan 0.000 0.454 349 L N 0.694 121.895 121.223 -0.037 0.000 1.991 349 L HA -0.304 4.040 4.340 0.007 0.000 0.221 349 L C 2.592 179.450 176.870 -0.020 0.000 1.079 349 L CA 2.384 57.208 54.840 -0.027 0.000 0.778 349 L CB -0.570 41.480 42.059 -0.014 0.000 0.893 349 L HN 0.342 nan 8.230 nan 0.000 0.437 350 A N -1.269 121.549 122.820 -0.003 0.000 1.948 350 A HA -0.330 3.994 4.320 0.007 0.000 0.220 350 A C 2.111 179.694 177.584 -0.001 0.000 1.177 350 A CA 2.003 54.039 52.037 -0.002 0.000 0.636 350 A CB -1.152 17.856 19.000 0.014 0.000 0.815 350 A HN 0.720 nan 8.150 nan 0.000 0.449 351 Y N 0.291 120.538 120.300 -0.089 0.000 2.145 351 Y HA -0.163 4.391 4.550 0.007 0.000 0.286 351 Y C 2.004 177.844 175.900 -0.100 0.000 1.145 351 Y CA 1.881 59.925 58.100 -0.094 0.000 1.148 351 Y CB -0.262 38.114 38.460 -0.141 0.000 0.981 351 Y HN 0.258 nan 8.280 nan 0.000 0.507 352 I N -0.338 120.170 120.570 -0.104 0.000 2.361 352 I HA -0.302 3.872 4.170 0.007 0.000 0.251 352 I C 2.084 178.114 176.117 -0.145 0.000 1.133 352 I CA 1.213 62.430 61.300 -0.139 0.000 1.413 352 I CB -0.274 37.670 38.000 -0.093 0.000 1.073 352 I HN 0.266 nan 8.210 nan 0.000 0.424 353 L N -0.235 120.912 121.223 -0.127 0.000 2.270 353 L HA -0.135 4.209 4.340 0.007 0.000 0.210 353 L C 2.521 179.288 176.870 -0.171 0.000 1.104 353 L CA 0.614 55.386 54.840 -0.114 0.000 0.804 353 L CB -0.305 41.708 42.059 -0.077 0.000 0.937 353 L HN 0.206 nan 8.230 nan 0.000 0.450 354 Q N 0.444 120.117 119.800 -0.211 0.000 2.119 354 Q HA -0.163 4.181 4.340 0.007 0.000 0.201 354 Q C 2.249 178.062 176.000 -0.312 0.000 0.972 354 Q CA 1.552 57.212 55.803 -0.238 0.000 0.847 354 Q CB -0.019 28.621 28.738 -0.164 0.000 0.903 354 Q HN 0.212 nan 8.270 nan 0.000 0.433 355 R N -0.022 120.275 120.500 -0.337 0.000 2.081 355 R HA -0.126 4.218 4.340 0.007 0.000 0.235 355 R C 2.136 178.349 176.300 -0.145 0.000 1.131 355 R CA 1.667 57.635 56.100 -0.220 0.000 0.960 355 R CB -0.110 30.026 30.300 -0.273 0.000 0.856 355 R HN 0.446 nan 8.270 nan 0.000 0.436 356 E N 0.207 120.320 120.200 -0.144 0.000 2.209 356 E HA -0.190 4.164 4.350 0.007 0.000 0.196 356 E C 1.757 178.263 176.600 -0.158 0.000 0.993 356 E CA 0.942 57.280 56.400 -0.104 0.000 0.819 356 E CB -0.075 29.579 29.700 -0.076 0.000 0.745 356 E HN 0.392 nan 8.360 nan 0.000 0.477 357 I N 0.387 120.782 120.570 -0.292 0.000 3.001 357 I HA -0.145 4.029 4.170 0.007 0.000 0.268 357 I C 0.377 176.175 176.117 -0.532 0.000 1.267 357 I CA 0.641 61.701 61.300 -0.400 0.000 1.472 357 I CB -0.222 37.520 38.000 -0.430 0.000 1.089 357 I HN 0.120 nan 8.210 nan 0.000 0.468 358 H N 0.000 119.044 119.070 -0.044 0.000 2.539 358 H HA 0.000 4.560 4.556 0.007 0.000 0.296 358 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 358 H CB 0.000 29.744 29.762 -0.031 0.000 1.292 358 H HN 0.000 nan 8.280 nan 0.000 0.496