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 2wpa_1_D DATA FIRST_RESID 179 DATA SEQUENCE HEDIHTYLRE MEVKCKPKVG YMKKQPDITN SMRAILVDWL VEVGEEYKLQ DATA SEQUENCE NETLHLAVNY IDRFLSSMSV LRGKLQLVGT AAMLLASKFE EIYPPEVAEF DATA SEQUENCE VYITDDTYTK KQVLRMEHLV LKVLTFDLAA PTVNQFLTQY FLHQQPANCK DATA SEQUENCE VESLAMFLGE LSLIDADPYL KYLPSVIAGA AFHLALYTVT GQSWPESLIR DATA SEQUENCE KTGYTLESLK PCLMDLHQTY LKAPQHAQQS IREKYKNSKY HGVSLLNPPE DATA SEQUENCE TLNL 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 179 H HA 0.000 nan 4.556 nan 0.000 0.296 179 H C 0.000 175.365 175.328 0.062 0.000 0.993 179 H CA 0.000 56.068 56.048 0.034 0.000 1.023 179 H CB 0.000 29.779 29.762 0.028 0.000 1.292 180 E N 1.320 121.628 120.200 0.179 0.000 2.170 180 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 180 E C 1.114 177.804 176.600 0.150 0.000 0.981 180 E CA 0.844 57.309 56.400 0.108 0.000 0.830 180 E CB 0.097 29.810 29.700 0.021 0.000 0.775 180 E HN 0.567 nan 8.360 nan 0.000 0.470 181 D N 0.773 121.246 120.400 0.122 0.000 2.144 181 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 181 D C 2.071 178.458 176.300 0.144 0.000 0.984 181 D CA 0.702 54.767 54.000 0.108 0.000 0.834 181 D CB 0.145 40.980 40.800 0.058 0.000 0.955 181 D HN 0.208 nan 8.370 nan 0.000 0.465 182 I N 0.629 121.288 120.570 0.147 0.000 2.233 182 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 182 I C 2.616 178.834 176.117 0.170 0.000 1.093 182 I CA 0.780 62.164 61.300 0.141 0.000 1.380 182 I CB -0.409 37.638 38.000 0.077 0.000 1.067 182 I HN 0.114 nan 8.210 nan 0.000 0.413 183 H N 1.164 120.299 119.070 0.108 0.000 2.319 183 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 183 H C 2.086 177.497 175.328 0.138 0.000 1.092 183 H CA 2.296 58.405 56.048 0.102 0.000 1.302 183 H CB 0.025 29.873 29.762 0.144 0.000 1.373 183 H HN 0.204 nan 8.280 nan 0.000 0.497 184 T N 0.389 115.079 114.554 0.226 0.000 2.788 184 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 184 T C 1.723 176.491 174.700 0.114 0.000 1.044 184 T CA 1.464 63.659 62.100 0.158 0.000 1.139 184 T CB -0.623 68.349 68.868 0.173 0.000 0.867 184 T HN 0.413 nan 8.240 nan 0.000 0.454 185 Y N 1.425 121.740 120.300 0.026 0.000 2.200 185 Y HA 0.046 4.596 4.550 -0.000 0.000 0.290 185 Y C 1.974 177.874 175.900 -0.000 0.000 1.137 185 Y CA 0.829 58.937 58.100 0.014 0.000 1.163 185 Y CB -0.435 38.031 38.460 0.010 0.000 0.988 185 Y HN 0.125 nan 8.280 nan 0.000 0.518 186 L N -0.460 120.739 121.223 -0.039 0.000 2.046 186 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 186 L C 2.593 179.479 176.870 0.027 0.000 1.077 186 L CA 1.125 55.895 54.840 -0.116 0.000 0.747 186 L CB -0.456 41.403 42.059 -0.335 0.000 0.896 186 L HN 0.106 nan 8.230 nan 0.000 0.432 187 R N 0.217 120.739 120.500 0.036 0.000 2.120 187 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 187 R C 2.006 178.292 176.300 -0.023 0.000 1.123 187 R CA 1.087 57.209 56.100 0.036 0.000 0.975 187 R CB -0.414 29.854 30.300 -0.053 0.000 0.866 187 R HN 0.525 nan 8.270 nan 0.000 0.446 188 E N -0.162 119.985 120.200 -0.088 0.000 2.051 188 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 188 E C 1.902 178.404 176.600 -0.163 0.000 0.991 188 E CA 1.094 57.417 56.400 -0.127 0.000 0.799 188 E CB 0.019 29.606 29.700 -0.189 0.000 0.748 188 E HN 0.110 nan 8.360 nan 0.000 0.449 189 M N 0.519 119.962 119.600 -0.260 0.000 2.288 189 M HA -0.090 4.390 4.480 -0.000 0.000 0.266 189 M C 2.061 178.316 176.300 -0.075 0.000 1.072 189 M CA 1.189 56.356 55.300 -0.222 0.000 1.132 189 M CB -0.748 31.653 32.600 -0.333 0.000 1.386 189 M HN 0.157 nan 8.290 nan 0.000 0.432 190 E N -0.114 120.081 120.200 -0.009 0.000 2.204 190 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 190 E C 1.760 178.368 176.600 0.014 0.000 0.989 190 E CA 1.186 57.611 56.400 0.041 0.000 0.824 190 E CB -0.486 29.276 29.700 0.104 0.000 0.756 190 E HN 0.247 nan 8.360 nan 0.000 0.477 191 V N 1.201 121.113 119.914 -0.004 0.000 2.548 191 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 191 V C 2.073 178.163 176.094 -0.007 0.000 1.055 191 V CA 1.893 64.191 62.300 -0.003 0.000 1.065 191 V CB -0.293 31.527 31.823 -0.005 0.000 0.681 191 V HN 0.219 nan 8.190 nan 0.000 0.462 192 K N -1.130 119.260 120.400 -0.017 0.000 2.167 192 K HA -0.048 4.271 4.320 -0.000 0.000 0.203 192 K C 1.798 178.396 176.600 -0.003 0.000 1.052 192 K CA 1.123 57.402 56.287 -0.013 0.000 0.956 192 K CB -0.287 32.199 32.500 -0.023 0.000 0.735 192 K HN 0.373 nan 8.250 nan 0.000 0.451 193 C N 2.181 121.481 119.300 -0.000 0.000 2.509 193 C HA 0.141 4.601 4.460 -0.000 0.000 0.301 193 C C 0.386 175.388 174.990 0.020 0.000 1.317 193 C CA -0.490 58.535 59.018 0.012 0.000 1.667 193 C CB -1.472 26.275 27.740 0.012 0.000 1.717 193 C HN 0.162 nan 8.230 nan 0.000 0.595 194 K N 1.717 122.127 120.400 0.017 0.000 2.227 194 K HA 0.370 4.690 4.320 -0.000 0.000 0.280 194 K C -2.328 174.289 176.600 0.028 0.000 1.041 194 K CA -1.141 55.161 56.287 0.025 0.000 0.905 194 K CB 0.805 33.316 32.500 0.019 0.000 1.068 194 K HN 0.123 nan 8.250 nan 0.000 0.470 195 P HA 0.044 nan 4.420 nan 0.000 0.272 195 P C -1.153 176.197 177.300 0.084 0.000 1.223 195 P CA -0.230 62.905 63.100 0.058 0.000 0.784 195 P CB 0.471 32.232 31.700 0.100 0.000 0.923 196 K N 1.366 121.824 120.400 0.097 0.000 2.402 196 K HA 0.057 4.377 4.320 -0.000 0.000 0.285 196 K C 0.944 177.641 176.600 0.161 0.000 1.054 196 K CA -0.213 56.139 56.287 0.108 0.000 1.001 196 K CB 0.350 32.909 32.500 0.099 0.000 0.946 196 K HN 0.171 nan 8.250 nan 0.000 0.473 197 V N 2.316 122.271 119.914 0.067 0.000 2.720 197 V HA -0.141 3.979 4.120 -0.000 0.000 0.256 197 V C 1.519 177.593 176.094 -0.033 0.000 1.082 197 V CA 2.047 64.358 62.300 0.019 0.000 1.101 197 V CB -0.192 31.609 31.823 -0.037 0.000 0.693 197 V HN 0.990 nan 8.190 nan 0.000 0.479 198 G N -1.236 107.556 108.800 -0.014 0.000 4.044 198 G HA2 0.139 4.099 3.960 -0.000 0.000 0.297 198 G HA3 0.139 4.099 3.960 -0.000 0.000 0.297 198 G C 0.758 175.635 174.900 -0.038 0.000 1.101 198 G CA 0.087 45.149 45.100 -0.064 0.000 0.884 198 G HN 0.598 nan 8.290 nan 0.000 0.538 199 Y N -1.246 119.048 120.300 -0.010 0.000 2.333 199 Y HA 0.011 4.561 4.550 -0.000 0.000 0.290 199 Y C 2.220 178.119 175.900 -0.001 0.000 1.144 199 Y CA 1.161 59.257 58.100 -0.007 0.000 1.228 199 Y CB -0.249 38.210 38.460 -0.002 0.000 0.985 199 Y HN 0.215 nan 8.280 nan 0.000 0.542 200 M N 1.285 120.633 119.600 -0.420 0.000 2.175 200 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 200 M C 1.849 178.105 176.300 -0.073 0.000 1.063 200 M CA 1.623 56.765 55.300 -0.264 0.000 1.119 200 M CB -0.393 31.966 32.600 -0.402 0.000 1.377 200 M HN 0.202 nan 8.290 nan 0.000 0.415 201 K N -0.237 120.116 120.400 -0.078 0.000 2.147 201 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 201 K C 1.512 178.111 176.600 -0.002 0.000 1.049 201 K CA 1.178 57.443 56.287 -0.036 0.000 0.936 201 K CB -0.137 32.338 32.500 -0.041 0.000 0.722 201 K HN 0.430 nan 8.250 nan 0.000 0.446 202 K N 0.727 121.141 120.400 0.022 0.000 2.487 202 K HA -0.030 4.290 4.320 -0.000 0.000 0.192 202 K C 0.559 177.188 176.600 0.047 0.000 1.027 202 K CA 0.228 56.535 56.287 0.033 0.000 1.054 202 K CB 0.193 32.719 32.500 0.042 0.000 0.824 202 K HN 0.017 nan 8.250 nan 0.000 0.510 203 Q N 2.017 121.856 119.800 0.064 0.000 2.322 203 Q HA 0.083 4.423 4.340 -0.000 0.000 0.256 203 Q C -1.736 174.292 176.000 0.048 0.000 0.960 203 Q CA -1.957 53.893 55.803 0.078 0.000 0.934 203 Q CB 1.307 30.126 28.738 0.135 0.000 1.200 203 Q HN -0.112 nan 8.270 nan 0.000 0.435 204 P HA -0.072 nan 4.420 nan 0.000 0.219 204 P C -0.171 177.145 177.300 0.027 0.000 1.150 204 P CA 1.138 64.254 63.100 0.026 0.000 0.814 204 P CB 0.550 32.263 31.700 0.022 0.000 0.787 205 D N -1.146 119.276 120.400 0.036 0.000 2.525 205 D HA 0.143 4.783 4.640 -0.000 0.000 0.231 205 D C 0.728 177.052 176.300 0.040 0.000 1.216 205 D CA -0.262 53.758 54.000 0.034 0.000 0.813 205 D CB 0.436 41.256 40.800 0.033 0.000 1.108 205 D HN 0.165 nan 8.370 nan 0.000 0.524 206 I N -3.694 116.907 120.570 0.052 0.000 3.294 206 I HA 0.738 4.908 4.170 -0.000 0.000 0.311 206 I C -0.755 175.391 176.117 0.049 0.000 1.111 206 I CA -0.634 60.702 61.300 0.059 0.000 0.976 206 I CB 2.435 40.487 38.000 0.087 0.000 1.260 206 I HN -0.303 nan 8.210 nan 0.000 0.474 207 T N 0.382 114.965 114.554 0.048 0.000 2.889 207 T HA 0.289 4.639 4.350 -0.000 0.000 0.315 207 T C 0.193 174.908 174.700 0.026 0.000 1.291 207 T CA -0.499 61.615 62.100 0.024 0.000 1.028 207 T CB 1.841 70.722 68.868 0.022 0.000 1.235 207 T HN 0.779 nan 8.240 nan 0.000 0.491 208 N N 0.423 119.124 118.700 0.001 0.000 2.289 208 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 208 N C 1.753 177.290 175.510 0.045 0.000 1.016 208 N CA 0.837 53.894 53.050 0.011 0.000 0.872 208 N CB 0.133 38.612 38.487 -0.014 0.000 0.973 208 N HN 0.276 nan 8.380 nan 0.000 0.433 209 S N 0.636 116.359 115.700 0.039 0.000 2.383 209 S HA -0.020 4.450 4.470 -0.000 0.000 0.227 209 S C 1.873 176.513 174.600 0.066 0.000 1.026 209 S CA 0.905 59.137 58.200 0.053 0.000 0.981 209 S CB -0.025 63.195 63.200 0.033 0.000 0.818 209 S HN 0.292 nan 8.310 nan 0.000 0.472 210 M N 0.612 120.247 119.600 0.058 0.000 2.132 210 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 210 M C 2.380 178.731 176.300 0.084 0.000 1.065 210 M CA 1.187 56.525 55.300 0.063 0.000 1.122 210 M CB -0.276 32.357 32.600 0.055 0.000 1.365 210 M HN 0.169 nan 8.290 nan 0.000 0.411 211 R N 0.542 121.098 120.500 0.094 0.000 2.096 211 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 211 R C 2.122 178.491 176.300 0.115 0.000 1.127 211 R CA 1.564 57.733 56.100 0.116 0.000 0.968 211 R CB -0.217 30.159 30.300 0.126 0.000 0.861 211 R HN 0.359 nan 8.270 nan 0.000 0.440 212 A N 1.221 124.107 122.820 0.111 0.000 1.877 212 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 212 A C 2.154 179.815 177.584 0.128 0.000 1.186 212 A CA 1.436 53.548 52.037 0.124 0.000 0.620 212 A CB -0.529 18.569 19.000 0.163 0.000 0.822 212 A HN 0.348 nan 8.150 nan 0.000 0.443 213 I N -0.799 119.846 120.570 0.125 0.000 2.208 213 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 213 I C 2.466 178.684 176.117 0.169 0.000 1.097 213 I CA 1.419 62.797 61.300 0.129 0.000 1.363 213 I CB -0.278 37.776 38.000 0.090 0.000 1.051 213 I HN 0.442 nan 8.210 nan 0.000 0.413 214 L N 0.382 121.702 121.223 0.161 0.000 1.994 214 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 214 L C 2.429 179.475 176.870 0.294 0.000 1.071 214 L CA 1.783 56.763 54.840 0.233 0.000 0.745 214 L CB -0.440 41.728 42.059 0.181 0.000 0.892 214 L HN -0.032 nan 8.230 nan 0.000 0.431 215 V N -0.056 119.969 119.914 0.186 0.000 2.392 215 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 215 V C 2.279 178.445 176.094 0.120 0.000 1.059 215 V CA 2.046 64.424 62.300 0.130 0.000 1.051 215 V CB -0.941 30.919 31.823 0.061 0.000 0.658 215 V HN 0.599 nan 8.190 nan 0.000 0.455 216 D N -1.330 119.151 120.400 0.135 0.000 2.178 216 D HA -0.250 4.390 4.640 -0.000 0.000 0.201 216 D C 1.863 178.274 176.300 0.185 0.000 0.980 216 D CA 1.264 55.337 54.000 0.122 0.000 0.842 216 D CB -0.177 40.693 40.800 0.116 0.000 0.948 216 D HN 0.572 nan 8.370 nan 0.000 0.472 217 W N 0.766 122.105 121.300 0.064 0.000 2.381 217 W HA -0.043 4.617 4.660 -0.000 0.000 0.301 217 W C 1.591 178.168 176.519 0.096 0.000 1.205 217 W CA 1.052 58.444 57.345 0.080 0.000 1.285 217 W CB -0.342 29.170 29.460 0.086 0.000 1.133 217 W HN 0.006 nan 8.180 nan 0.000 0.521 218 L N -0.138 121.085 121.223 -0.000 0.000 2.131 218 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 218 L C 2.247 179.032 176.870 -0.142 0.000 1.092 218 L CA 1.084 55.808 54.840 -0.193 0.000 0.759 218 L CB -1.167 40.892 42.059 0.000 0.000 0.903 218 L HN -0.140 nan 8.230 nan 0.000 0.435 219 V N -0.286 119.601 119.914 -0.044 0.000 2.295 219 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 219 V C 2.408 178.481 176.094 -0.035 0.000 1.049 219 V CA 1.818 64.115 62.300 -0.006 0.000 1.024 219 V CB -0.459 31.388 31.823 0.040 0.000 0.648 219 V HN 0.443 nan 8.190 nan 0.000 0.447 220 E N -0.141 120.020 120.200 -0.066 0.000 2.058 220 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 220 E C 2.276 178.789 176.600 -0.144 0.000 0.997 220 E CA 1.788 58.142 56.400 -0.076 0.000 0.801 220 E CB -0.187 29.485 29.700 -0.047 0.000 0.746 220 E HN 0.421 nan 8.360 nan 0.000 0.450 221 V N 0.439 120.174 119.914 -0.300 0.000 2.332 221 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 221 V C 2.311 178.385 176.094 -0.034 0.000 1.055 221 V CA 1.988 64.147 62.300 -0.234 0.000 1.038 221 V CB -0.931 30.623 31.823 -0.448 0.000 0.651 221 V HN 0.464 nan 8.190 nan 0.000 0.450 222 G N -0.619 108.159 108.800 -0.037 0.000 2.442 222 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 222 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 222 G C 1.482 176.405 174.900 0.037 0.000 1.141 222 G CA 0.731 45.854 45.100 0.038 0.000 0.763 222 G HN 0.491 nan 8.290 nan 0.000 0.554 223 E N 0.418 120.617 120.200 -0.001 0.000 2.158 223 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 223 E C 2.523 179.084 176.600 -0.064 0.000 0.982 223 E CA 0.384 56.775 56.400 -0.015 0.000 0.823 223 E CB -0.118 29.575 29.700 -0.012 0.000 0.766 223 E HN 0.355 nan 8.360 nan 0.000 0.468 224 E N 0.166 120.292 120.200 -0.123 0.000 2.031 224 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 224 E C 1.508 177.910 176.600 -0.330 0.000 0.994 224 E CA 1.013 57.248 56.400 -0.276 0.000 0.800 224 E CB -0.335 29.105 29.700 -0.433 0.000 0.752 224 E HN 0.391 nan 8.360 nan 0.000 0.447 225 Y N 0.784 121.034 120.300 -0.082 0.000 2.470 225 Y HA 0.113 4.663 4.550 -0.000 0.000 0.284 225 Y C 0.093 175.971 175.900 -0.036 0.000 1.188 225 Y CA -0.269 57.784 58.100 -0.078 0.000 1.269 225 Y CB 0.208 38.583 38.460 -0.142 0.000 1.094 225 Y HN -0.194 nan 8.280 nan 0.000 0.518 226 K N 0.462 120.907 120.400 0.075 0.000 3.419 226 K HA -0.198 4.122 4.320 -0.000 0.000 0.272 226 K C -0.761 175.892 176.600 0.089 0.000 0.973 226 K CA 0.511 56.833 56.287 0.058 0.000 0.749 226 K CB -2.106 30.414 32.500 0.034 0.000 1.403 226 K HN 0.460 nan 8.250 nan 0.000 0.456 227 L N 1.010 122.295 121.223 0.104 0.000 2.379 227 L HA 0.201 4.541 4.340 -0.000 0.000 0.269 227 L C 1.372 178.309 176.870 0.112 0.000 1.084 227 L CA -0.837 54.073 54.840 0.116 0.000 0.802 227 L CB 0.671 42.807 42.059 0.130 0.000 1.175 227 L HN 0.109 nan 8.230 nan 0.000 0.448 228 Q N 1.286 121.155 119.800 0.115 0.000 2.432 228 Q HA 0.001 4.341 4.340 -0.000 0.000 0.264 228 Q C 0.520 176.606 176.000 0.144 0.000 1.035 228 Q CA -0.025 55.850 55.803 0.121 0.000 0.908 228 Q CB 0.478 29.280 28.738 0.107 0.000 1.280 228 Q HN 0.476 nan 8.270 nan 0.000 0.455 229 N N 1.672 120.474 118.700 0.170 0.000 2.149 229 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 229 N C 1.442 177.090 175.510 0.229 0.000 1.019 229 N CA 1.190 54.372 53.050 0.220 0.000 0.857 229 N CB 0.008 38.642 38.487 0.244 0.000 0.997 229 N HN 0.580 nan 8.380 nan 0.000 0.426 230 E N 0.359 120.635 120.200 0.128 0.000 2.118 230 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 230 E C 1.504 178.178 176.600 0.123 0.000 0.992 230 E CA 1.473 57.923 56.400 0.085 0.000 0.804 230 E CB -0.415 29.318 29.700 0.055 0.000 0.741 230 E HN 0.257 nan 8.360 nan 0.000 0.458 231 T N 1.040 115.672 114.554 0.130 0.000 2.684 231 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 231 T C 1.667 176.418 174.700 0.084 0.000 1.036 231 T CA 1.300 63.471 62.100 0.119 0.000 1.148 231 T CB -0.455 68.494 68.868 0.135 0.000 0.863 231 T HN 0.173 nan 8.240 nan 0.000 0.436 232 L N 0.968 122.255 121.223 0.107 0.000 2.012 232 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 232 L C 2.349 179.221 176.870 0.004 0.000 1.073 232 L CA 1.905 56.779 54.840 0.057 0.000 0.748 232 L CB -0.893 41.210 42.059 0.073 0.000 0.891 232 L HN 0.404 nan 8.230 nan 0.000 0.431 233 H N -0.768 118.280 119.070 -0.037 0.000 2.321 233 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 233 H C 2.314 177.538 175.328 -0.173 0.000 1.087 233 H CA 1.959 57.963 56.048 -0.073 0.000 1.319 233 H CB -0.061 29.673 29.762 -0.046 0.000 1.379 233 H HN 0.360 nan 8.280 nan 0.000 0.501 234 L N 0.303 121.462 121.223 -0.107 0.000 2.042 234 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 234 L C 2.988 179.401 176.870 -0.761 0.000 1.076 234 L CA 0.978 55.529 54.840 -0.482 0.000 0.749 234 L CB -0.510 41.298 42.059 -0.418 0.000 0.893 234 L HN 0.233 nan 8.230 nan 0.000 0.432 235 A N -0.365 122.251 122.820 -0.339 0.000 1.902 235 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 235 A C 2.339 179.854 177.584 -0.115 0.000 1.181 235 A CA 1.819 53.761 52.037 -0.158 0.000 0.623 235 A CB -0.790 18.204 19.000 -0.009 0.000 0.818 235 A HN 0.205 nan 8.150 nan 0.000 0.443 236 V N 1.202 121.046 119.914 -0.117 0.000 2.358 236 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 236 V C 2.529 178.590 176.094 -0.056 0.000 1.047 236 V CA 2.023 64.288 62.300 -0.058 0.000 1.035 236 V CB -1.012 30.764 31.823 -0.080 0.000 0.658 236 V HN 0.768 nan 8.190 nan 0.000 0.452 237 N N -0.003 118.613 118.700 -0.140 0.000 2.037 237 N HA -0.259 4.481 4.740 -0.000 0.000 0.196 237 N C 1.952 177.449 175.510 -0.022 0.000 1.034 237 N CA 2.261 55.242 53.050 -0.116 0.000 0.861 237 N CB -0.250 38.100 38.487 -0.228 0.000 1.039 237 N HN 0.500 nan 8.380 nan 0.000 0.427 238 Y N 1.274 121.559 120.300 -0.024 0.000 2.181 238 Y HA -0.013 4.537 4.550 -0.000 0.000 0.288 238 Y C 2.502 178.399 175.900 -0.004 0.000 1.146 238 Y CA 0.421 58.500 58.100 -0.034 0.000 1.164 238 Y CB -0.711 37.705 38.460 -0.075 0.000 0.982 238 Y HN 0.082 nan 8.280 nan 0.000 0.515 239 I N -0.180 120.475 120.570 0.142 0.000 2.179 239 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 239 I C 1.948 178.105 176.117 0.067 0.000 1.088 239 I CA 1.597 62.953 61.300 0.094 0.000 1.357 239 I CB -0.357 37.688 38.000 0.075 0.000 1.051 239 I HN 0.106 nan 8.210 nan 0.000 0.409 240 D N 0.743 121.170 120.400 0.045 0.000 2.144 240 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 240 D C 2.368 178.568 176.300 -0.166 0.000 0.984 240 D CA 1.148 55.130 54.000 -0.030 0.000 0.834 240 D CB -0.174 40.696 40.800 0.117 0.000 0.955 240 D HN 0.292 nan 8.370 nan 0.000 0.465 241 R N -0.501 119.983 120.500 -0.026 0.000 2.092 241 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 241 R C 2.235 178.498 176.300 -0.062 0.000 1.119 241 R CA 0.554 56.633 56.100 -0.036 0.000 0.970 241 R CB -0.372 29.953 30.300 0.042 0.000 0.864 241 R HN 0.158 nan 8.270 nan 0.000 0.440 242 F N 1.242 121.112 119.950 -0.134 0.000 2.134 242 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 242 F C 1.714 177.399 175.800 -0.193 0.000 1.097 242 F CA 1.375 59.295 58.000 -0.133 0.000 1.264 242 F CB 0.030 38.973 39.000 -0.095 0.000 1.001 242 F HN -0.101 nan 8.300 nan 0.000 0.479 243 L N -0.861 120.282 121.223 -0.133 0.000 2.465 243 L HA -0.118 4.222 4.340 -0.000 0.000 0.224 243 L C 2.243 178.775 176.870 -0.564 0.000 1.145 243 L CA 0.527 55.177 54.840 -0.318 0.000 0.834 243 L CB -0.711 41.136 42.059 -0.353 0.000 0.944 243 L HN 0.056 nan 8.230 nan 0.000 0.451 244 S N -0.342 115.018 115.700 -0.567 0.000 2.423 244 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 244 S C 1.867 176.354 174.600 -0.190 0.000 1.014 244 S CA 1.512 59.517 58.200 -0.325 0.000 0.965 244 S CB 0.026 63.102 63.200 -0.207 0.000 0.785 244 S HN 0.640 nan 8.310 nan 0.000 0.495 245 S N -1.022 114.524 115.700 -0.257 0.000 2.733 245 S HA 0.417 4.887 4.470 -0.000 0.000 0.247 245 S C 0.110 174.543 174.600 -0.280 0.000 1.043 245 S CA -0.504 57.560 58.200 -0.226 0.000 1.066 245 S CB 0.311 63.382 63.200 -0.215 0.000 1.045 245 S HN 0.099 nan 8.310 nan 0.000 0.586 246 M N 2.149 121.530 119.600 -0.366 0.000 2.259 246 M HA 0.498 4.978 4.480 -0.000 0.000 0.304 246 M C -0.764 175.457 176.300 -0.131 0.000 1.019 246 M CA -0.343 54.760 55.300 -0.328 0.000 0.922 246 M CB 1.446 33.638 32.600 -0.679 0.000 1.600 246 M HN -0.043 nan 8.290 nan 0.000 0.433 247 S N 2.152 117.817 115.700 -0.059 0.000 2.510 247 S HA 0.475 4.945 4.470 -0.000 0.000 0.279 247 S C -0.052 174.575 174.600 0.045 0.000 1.284 247 S CA -0.463 57.741 58.200 0.007 0.000 1.059 247 S CB 0.333 63.537 63.200 0.007 0.000 0.901 247 S HN 0.466 nan 8.310 nan 0.000 0.491 248 V N 5.065 125.025 119.914 0.076 0.000 2.531 248 V HA 0.352 4.472 4.120 -0.000 0.000 0.301 248 V C -0.308 175.830 176.094 0.072 0.000 1.034 248 V CA -0.963 61.393 62.300 0.094 0.000 0.865 248 V CB 1.638 33.544 31.823 0.137 0.000 0.995 248 V HN 0.583 nan 8.190 nan 0.000 0.424 249 L N 4.561 125.820 121.223 0.059 0.000 2.452 249 L HA 0.352 4.692 4.340 -0.000 0.000 0.267 249 L C 1.878 178.781 176.870 0.056 0.000 1.188 249 L CA 0.265 55.136 54.840 0.051 0.000 0.821 249 L CB 0.611 42.696 42.059 0.043 0.000 1.102 249 L HN 0.820 nan 8.230 nan 0.000 0.470 250 R N 0.844 121.373 120.500 0.048 0.000 2.193 250 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 250 R C 1.364 177.695 176.300 0.051 0.000 1.110 250 R CA 1.265 57.393 56.100 0.047 0.000 0.988 250 R CB -0.687 29.633 30.300 0.034 0.000 0.871 250 R HN 0.729 nan 8.270 nan 0.000 0.458 251 G N 0.563 109.397 108.800 0.058 0.000 2.650 251 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.214 251 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.214 251 G C 1.109 176.106 174.900 0.162 0.000 1.136 251 G CA -0.020 45.129 45.100 0.081 0.000 0.789 251 G HN 0.098 nan 8.290 nan 0.000 0.536 252 K N -0.274 120.192 120.400 0.111 0.000 2.373 252 K HA 0.261 4.581 4.320 -0.000 0.000 0.200 252 K C 1.852 178.460 176.600 0.014 0.000 1.054 252 K CA -0.393 55.933 56.287 0.065 0.000 1.065 252 K CB 0.221 32.734 32.500 0.022 0.000 0.886 252 K HN 0.275 nan 8.250 nan 0.000 0.546 253 L N 1.980 123.236 121.223 0.054 0.000 2.079 253 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 253 L C 2.226 179.109 176.870 0.023 0.000 1.081 253 L CA 1.951 56.816 54.840 0.042 0.000 0.752 253 L CB -0.322 41.774 42.059 0.062 0.000 0.896 253 L HN 0.231 nan 8.230 nan 0.000 0.433 254 Q N -1.431 118.404 119.800 0.058 0.000 2.245 254 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 254 Q C 2.140 178.154 176.000 0.024 0.000 0.955 254 Q CA 1.098 56.932 55.803 0.052 0.000 0.870 254 Q CB -0.083 28.671 28.738 0.027 0.000 0.945 254 Q HN 0.507 nan 8.270 nan 0.000 0.461 255 L N 0.022 121.084 121.223 -0.268 0.000 2.083 255 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 255 L C 2.014 178.696 176.870 -0.313 0.000 1.083 255 L CA 1.407 55.878 54.840 -0.615 0.000 0.752 255 L CB -0.555 40.886 42.059 -1.030 0.000 0.899 255 L HN 0.068 nan 8.230 nan 0.000 0.433 256 V N 0.042 119.805 119.914 -0.251 0.000 2.295 256 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 256 V C 2.623 178.608 176.094 -0.181 0.000 1.049 256 V CA 1.788 63.904 62.300 -0.306 0.000 1.024 256 V CB -1.659 29.986 31.823 -0.298 0.000 0.648 256 V HN 0.611 nan 8.190 nan 0.000 0.447 257 G N -0.587 108.196 108.800 -0.028 0.000 2.432 257 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 257 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 257 G C 1.675 176.654 174.900 0.130 0.000 1.135 257 G CA 1.524 46.684 45.100 0.100 0.000 0.767 257 G HN 0.486 nan 8.290 nan 0.000 0.550 258 T N 1.440 116.077 114.554 0.139 0.000 2.812 258 T HA 0.120 4.470 4.350 -0.000 0.000 0.264 258 T C 2.822 177.443 174.700 -0.132 0.000 1.042 258 T CA 1.238 63.423 62.100 0.142 0.000 1.140 258 T CB -0.268 68.734 68.868 0.223 0.000 0.870 258 T HN 0.346 nan 8.240 nan 0.000 0.445 259 A N 1.420 124.134 122.820 -0.177 0.000 1.930 259 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 259 A C 2.598 180.032 177.584 -0.250 0.000 1.175 259 A CA 1.682 53.568 52.037 -0.252 0.000 0.627 259 A CB -0.965 17.872 19.000 -0.272 0.000 0.815 259 A HN 0.491 nan 8.150 nan 0.000 0.443 260 A N -1.144 121.574 122.820 -0.170 0.000 1.898 260 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 260 A C 2.143 179.713 177.584 -0.023 0.000 1.181 260 A CA 2.128 54.136 52.037 -0.049 0.000 0.620 260 A CB -0.440 18.578 19.000 0.030 0.000 0.819 260 A HN 0.480 nan 8.150 nan 0.000 0.442 261 M N -0.791 118.744 119.600 -0.108 0.000 2.132 261 M HA -0.012 4.468 4.480 -0.000 0.000 0.263 261 M C 1.873 177.940 176.300 -0.387 0.000 1.065 261 M CA 1.319 56.549 55.300 -0.117 0.000 1.122 261 M CB -0.656 31.948 32.600 0.007 0.000 1.365 261 M HN 0.380 nan 8.290 nan 0.000 0.411 262 L N -0.274 120.439 121.223 -0.850 0.000 2.012 262 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 262 L C 2.039 178.715 176.870 -0.323 0.000 1.073 262 L CA 1.918 56.203 54.840 -0.925 0.000 0.748 262 L CB -0.810 40.734 42.059 -0.858 0.000 0.891 262 L HN 0.385 nan 8.230 nan 0.000 0.431 263 L N -0.598 120.493 121.223 -0.220 0.000 2.017 263 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 263 L C 2.713 179.633 176.870 0.083 0.000 1.073 263 L CA 1.268 56.044 54.840 -0.108 0.000 0.745 263 L CB -0.932 40.980 42.059 -0.247 0.000 0.894 263 L HN 0.401 nan 8.230 nan 0.000 0.432 264 A N -0.841 122.103 122.820 0.206 0.000 1.940 264 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 264 A C 2.505 180.228 177.584 0.230 0.000 1.176 264 A CA 2.261 54.479 52.037 0.301 0.000 0.631 264 A CB -0.647 18.461 19.000 0.181 0.000 0.814 264 A HN 0.386 nan 8.150 nan 0.000 0.446 265 S N -0.476 115.307 115.700 0.139 0.000 2.355 265 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 265 S C 1.962 176.643 174.600 0.135 0.000 1.031 265 S CA 1.614 59.907 58.200 0.154 0.000 0.993 265 S CB -0.233 63.085 63.200 0.197 0.000 0.859 265 S HN 0.642 nan 8.310 nan 0.000 0.453 266 K N 0.038 120.501 120.400 0.105 0.000 2.147 266 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 266 K C 1.797 178.459 176.600 0.104 0.000 1.049 266 K CA 1.252 57.587 56.287 0.081 0.000 0.936 266 K CB -0.237 32.294 32.500 0.052 0.000 0.722 266 K HN 0.375 nan 8.250 nan 0.000 0.446 267 F N 1.327 121.299 119.950 0.037 0.000 2.234 267 F HA -0.111 4.416 4.527 -0.000 0.000 0.296 267 F C 2.117 177.942 175.800 0.041 0.000 1.089 267 F CA 1.273 59.302 58.000 0.049 0.000 1.343 267 F CB 0.336 39.394 39.000 0.097 0.000 1.040 267 F HN -0.088 nan 8.300 nan 0.000 0.498 268 E N -0.200 120.112 120.200 0.185 0.000 2.399 268 E HA 0.082 4.432 4.350 -0.000 0.000 0.205 268 E C 0.255 176.878 176.600 0.037 0.000 0.906 268 E CA 0.086 56.560 56.400 0.123 0.000 0.998 268 E CB 0.067 29.931 29.700 0.274 0.000 1.002 268 E HN 0.199 nan 8.360 nan 0.000 0.501 269 E N 0.345 120.576 120.200 0.051 0.000 2.318 269 E HA 0.161 4.511 4.350 -0.000 0.000 0.265 269 E C 1.223 177.804 176.600 -0.032 0.000 1.069 269 E CA -0.233 56.191 56.400 0.040 0.000 0.893 269 E CB 1.227 30.980 29.700 0.089 0.000 1.076 269 E HN 0.155 nan 8.360 nan 0.000 0.414 270 I N 0.358 120.900 120.570 -0.046 0.000 2.193 270 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 270 I C 0.327 176.218 176.117 -0.378 0.000 1.084 270 I CA 1.229 62.404 61.300 -0.208 0.000 1.365 270 I CB 0.035 37.942 38.000 -0.155 0.000 1.064 270 I HN 0.360 nan 8.210 nan 0.000 0.410 271 Y N 2.193 122.507 120.300 0.024 0.000 2.686 271 Y HA 0.348 4.898 4.550 -0.000 0.000 0.331 271 Y C -2.171 173.753 175.900 0.041 0.000 0.996 271 Y CA -2.843 55.274 58.100 0.028 0.000 1.293 271 Y CB 0.091 38.566 38.460 0.025 0.000 1.092 271 Y HN 0.005 nan 8.280 nan 0.000 0.524 272 P HA 0.144 nan 4.420 nan 0.000 0.275 272 P C -2.505 174.874 177.300 0.132 0.000 1.227 272 P CA -1.258 61.928 63.100 0.142 0.000 0.781 272 P CB 0.575 32.349 31.700 0.124 0.000 0.906 273 P HA 0.040 nan 4.420 nan 0.000 0.266 273 P C -0.126 177.222 177.300 0.080 0.000 1.193 273 P CA 0.334 63.407 63.100 -0.045 0.000 0.770 273 P CB 0.619 32.019 31.700 -0.501 0.000 0.836 274 E N 0.363 120.585 120.200 0.037 0.000 2.342 274 E HA 0.112 4.462 4.350 -0.000 0.000 0.257 274 E C 1.354 178.013 176.600 0.098 0.000 1.150 274 E CA -0.950 55.492 56.400 0.070 0.000 0.926 274 E CB 0.169 29.893 29.700 0.040 0.000 1.074 274 E HN 0.044 nan 8.360 nan 0.000 0.449 275 V N 0.966 120.927 119.914 0.078 0.000 2.332 275 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 275 V C 2.147 178.227 176.094 -0.024 0.000 1.055 275 V CA 2.338 64.683 62.300 0.075 0.000 1.038 275 V CB -1.152 30.680 31.823 0.015 0.000 0.651 275 V HN 0.848 nan 8.190 nan 0.000 0.450 276 A N 0.095 122.840 122.820 -0.125 0.000 1.903 276 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 276 A C 2.204 179.356 177.584 -0.720 0.000 1.191 276 A CA 2.353 54.159 52.037 -0.385 0.000 0.638 276 A CB -0.589 18.254 19.000 -0.262 0.000 0.823 276 A HN 0.665 nan 8.150 nan 0.000 0.451 277 E N -1.592 118.391 120.200 -0.362 0.000 2.150 277 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 277 E C 1.639 178.058 176.600 -0.301 0.000 0.985 277 E CA 1.020 57.282 56.400 -0.230 0.000 0.814 277 E CB -0.245 29.332 29.700 -0.205 0.000 0.752 277 E HN 0.722 nan 8.360 nan 0.000 0.466 278 F N 0.305 120.139 119.950 -0.194 0.000 2.206 278 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 278 F C 2.264 178.085 175.800 0.034 0.000 1.090 278 F CA 0.582 58.536 58.000 -0.077 0.000 1.323 278 F CB -0.321 38.633 39.000 -0.078 0.000 1.028 278 F HN -0.142 nan 8.300 nan 0.000 0.492 279 V N -0.945 119.020 119.914 0.084 0.000 2.392 279 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 279 V C 2.069 178.250 176.094 0.145 0.000 1.059 279 V CA 1.660 64.003 62.300 0.072 0.000 1.051 279 V CB -0.860 30.924 31.823 -0.065 0.000 0.658 279 V HN 0.267 nan 8.190 nan 0.000 0.455 280 Y N 0.672 121.070 120.300 0.164 0.000 2.181 280 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 280 Y C 2.199 178.213 175.900 0.190 0.000 1.146 280 Y CA 1.213 59.403 58.100 0.151 0.000 1.164 280 Y CB -0.921 37.622 38.460 0.138 0.000 0.982 280 Y HN 0.430 nan 8.280 nan 0.000 0.515 281 I N -2.103 118.715 120.570 0.413 0.000 3.428 281 I HA 0.028 4.198 4.170 -0.000 0.000 0.286 281 I C 1.790 178.230 176.117 0.539 0.000 1.287 281 I CA 1.211 62.766 61.300 0.425 0.000 1.396 281 I CB -1.492 36.761 38.000 0.421 0.000 1.062 281 I HN 0.096 nan 8.210 nan 0.000 0.471 282 T N -3.259 111.574 114.554 0.465 0.000 3.148 282 T HA 0.020 4.370 4.350 -0.000 0.000 0.253 282 T C 0.790 175.571 174.700 0.134 0.000 1.134 282 T CA 0.231 62.522 62.100 0.318 0.000 1.051 282 T CB -0.615 68.456 68.868 0.339 0.000 0.959 282 T HN 0.399 nan 8.240 nan 0.000 0.525 283 D N 2.190 122.701 120.400 0.186 0.000 2.746 283 D HA -0.135 4.505 4.640 -0.000 0.000 0.236 283 D C -0.536 175.801 176.300 0.061 0.000 1.129 283 D CA 1.075 55.145 54.000 0.116 0.000 0.691 283 D CB -1.605 39.235 40.800 0.068 0.000 1.077 283 D HN 0.595 nan 8.370 nan 0.000 0.432 284 D N -2.178 118.279 120.400 0.094 0.000 2.811 284 D HA -0.200 4.440 4.640 -0.000 0.000 0.231 284 D C 1.178 177.450 176.300 -0.046 0.000 1.157 284 D CA 1.427 55.462 54.000 0.057 0.000 0.716 284 D CB -1.672 39.170 40.800 0.070 0.000 1.077 284 D HN 0.409 nan 8.370 nan 0.000 0.428 285 T N -1.631 112.825 114.554 -0.163 0.000 2.867 285 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 285 T C 0.649 175.055 174.700 -0.490 0.000 1.057 285 T CA 1.185 63.021 62.100 -0.439 0.000 1.136 285 T CB 0.052 68.461 68.868 -0.764 0.000 0.874 285 T HN 0.299 nan 8.240 nan 0.000 0.466 286 Y N -0.388 119.929 120.300 0.027 0.000 2.602 286 Y HA 0.563 5.113 4.550 -0.000 0.000 0.342 286 Y C 0.378 176.296 175.900 0.029 0.000 1.029 286 Y CA -1.507 56.606 58.100 0.021 0.000 1.080 286 Y CB 1.060 39.531 38.460 0.018 0.000 1.284 286 Y HN -0.273 nan 8.280 nan 0.000 0.485 287 T N 0.338 115.017 114.554 0.207 0.000 2.934 287 T HA 0.192 4.542 4.350 -0.000 0.000 0.283 287 T C 1.146 175.894 174.700 0.080 0.000 1.005 287 T CA -0.537 61.630 62.100 0.112 0.000 1.041 287 T CB 1.129 70.044 68.868 0.079 0.000 1.042 287 T HN 0.675 nan 8.240 nan 0.000 0.505 288 K N 1.664 122.093 120.400 0.048 0.000 2.032 288 K HA -0.069 4.251 4.320 -0.000 0.000 0.209 288 K C 2.183 178.791 176.600 0.013 0.000 1.048 288 K CA 1.551 57.851 56.287 0.021 0.000 0.927 288 K CB -0.014 32.491 32.500 0.007 0.000 0.712 288 K HN 0.413 nan 8.250 nan 0.000 0.441 289 K N 0.389 120.799 120.400 0.016 0.000 2.103 289 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 289 K C 2.122 178.719 176.600 -0.006 0.000 1.048 289 K CA 1.733 58.024 56.287 0.007 0.000 0.930 289 K CB 0.014 32.520 32.500 0.011 0.000 0.716 289 K HN 0.278 nan 8.250 nan 0.000 0.444 290 Q N -0.090 119.710 119.800 0.001 0.000 2.084 290 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 290 Q C 2.110 178.068 176.000 -0.070 0.000 0.978 290 Q CA 1.521 57.307 55.803 -0.028 0.000 0.844 290 Q CB 0.069 28.805 28.738 -0.003 0.000 0.898 290 Q HN 0.143 nan 8.270 nan 0.000 0.426 291 V N 0.675 120.558 119.914 -0.052 0.000 2.343 291 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 291 V C 2.086 178.130 176.094 -0.083 0.000 1.051 291 V CA 1.205 63.456 62.300 -0.082 0.000 1.036 291 V CB -0.358 31.445 31.823 -0.033 0.000 0.654 291 V HN 0.293 nan 8.190 nan 0.000 0.451 292 L N -0.350 120.844 121.223 -0.048 0.000 2.093 292 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 292 L C 2.539 179.398 176.870 -0.018 0.000 1.085 292 L CA 1.735 56.555 54.840 -0.032 0.000 0.755 292 L CB -0.982 41.072 42.059 -0.008 0.000 0.904 292 L HN 0.240 nan 8.230 nan 0.000 0.435 293 R N -1.670 118.811 120.500 -0.031 0.000 2.075 293 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 293 R C 2.116 178.385 176.300 -0.050 0.000 1.126 293 R CA 1.485 57.561 56.100 -0.041 0.000 0.963 293 R CB -0.399 29.864 30.300 -0.062 0.000 0.858 293 R HN 0.234 nan 8.270 nan 0.000 0.435 294 M N 1.298 120.840 119.600 -0.095 0.000 2.229 294 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 294 M C 1.918 178.126 176.300 -0.154 0.000 1.063 294 M CA 1.625 56.837 55.300 -0.146 0.000 1.114 294 M CB -0.183 32.284 32.600 -0.222 0.000 1.387 294 M HN 0.072 nan 8.290 nan 0.000 0.420 295 E N -1.400 118.723 120.200 -0.130 0.000 2.051 295 E HA -0.308 4.042 4.350 -0.000 0.000 0.192 295 E C 2.050 178.584 176.600 -0.110 0.000 0.991 295 E CA 1.760 58.069 56.400 -0.151 0.000 0.799 295 E CB -0.405 29.216 29.700 -0.132 0.000 0.748 295 E HN 0.795 nan 8.360 nan 0.000 0.449 296 H N -0.508 118.479 119.070 -0.137 0.000 2.319 296 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 296 H C 2.183 177.443 175.328 -0.114 0.000 1.092 296 H CA 1.583 57.565 56.048 -0.109 0.000 1.302 296 H CB 0.021 29.752 29.762 -0.051 0.000 1.373 296 H HN 0.237 nan 8.280 nan 0.000 0.497 297 L N 0.102 121.400 121.223 0.126 0.000 2.056 297 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 297 L C 2.239 179.180 176.870 0.120 0.000 1.078 297 L CA 1.112 56.025 54.840 0.121 0.000 0.749 297 L CB -0.500 41.620 42.059 0.101 0.000 0.901 297 L HN 0.231 nan 8.230 nan 0.000 0.433 298 V N -0.517 119.378 119.914 -0.032 0.000 2.427 298 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 298 V C 2.533 178.530 176.094 -0.161 0.000 1.051 298 V CA 1.737 63.997 62.300 -0.067 0.000 1.048 298 V CB -0.504 31.130 31.823 -0.316 0.000 0.666 298 V HN 0.406 nan 8.190 nan 0.000 0.456 299 L N -0.175 120.847 121.223 -0.334 0.000 2.083 299 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 299 L C 2.593 179.158 176.870 -0.508 0.000 1.083 299 L CA 1.823 56.261 54.840 -0.670 0.000 0.752 299 L CB -0.567 40.846 42.059 -1.078 0.000 0.899 299 L HN 0.311 nan 8.230 nan 0.000 0.433 300 K N 0.097 120.370 120.400 -0.211 0.000 2.026 300 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 300 K C 1.967 178.556 176.600 -0.018 0.000 1.048 300 K CA 1.562 57.831 56.287 -0.030 0.000 0.929 300 K CB -0.014 32.539 32.500 0.088 0.000 0.713 300 K HN 0.076 nan 8.250 nan 0.000 0.439 301 V N 1.474 121.386 119.914 -0.002 0.000 2.667 301 V HA -0.152 3.968 4.120 -0.000 0.000 0.252 301 V C 1.861 177.934 176.094 -0.035 0.000 1.065 301 V CA 1.241 63.522 62.300 -0.031 0.000 1.083 301 V CB -0.170 31.605 31.823 -0.080 0.000 0.692 301 V HN 0.321 nan 8.190 nan 0.000 0.468 302 L N 0.522 121.717 121.223 -0.046 0.000 2.611 302 L HA 0.113 4.453 4.340 -0.000 0.000 0.229 302 L C 1.293 178.143 176.870 -0.033 0.000 1.137 302 L CA 0.638 55.446 54.840 -0.053 0.000 0.901 302 L CB -0.851 41.143 42.059 -0.107 0.000 1.098 302 L HN 0.601 nan 8.230 nan 0.000 0.456 303 T N -3.130 111.423 114.554 -0.003 0.000 3.708 303 T HA -0.334 4.016 4.350 -0.000 0.000 0.375 303 T C 0.429 175.274 174.700 0.241 0.000 0.763 303 T CA 0.697 62.872 62.100 0.125 0.000 1.915 303 T CB -2.700 66.225 68.868 0.096 0.000 1.783 303 T HN 0.394 nan 8.240 nan 0.000 0.734 304 F N -1.337 118.575 119.950 -0.063 0.000 3.021 304 F HA -0.178 4.349 4.527 -0.000 0.000 0.294 304 F C 0.590 176.355 175.800 -0.059 0.000 0.761 304 F CA 1.221 59.177 58.000 -0.073 0.000 1.102 304 F CB -1.478 37.492 39.000 -0.050 0.000 1.380 304 F HN 0.493 nan 8.300 nan 0.000 0.387 305 D N 1.900 122.339 120.400 0.065 0.000 2.453 305 D HA 0.317 4.957 4.640 -0.000 0.000 0.223 305 D C 1.145 177.444 176.300 -0.002 0.000 1.183 305 D CA 0.005 54.035 54.000 0.050 0.000 0.933 305 D CB 0.441 41.272 40.800 0.052 0.000 1.038 305 D HN 0.332 nan 8.370 nan 0.000 0.513 306 L N 0.443 121.639 121.223 -0.044 0.000 2.638 306 L HA 0.195 4.535 4.340 -0.000 0.000 0.232 306 L C 1.441 178.109 176.870 -0.337 0.000 1.099 306 L CA 0.037 54.788 54.840 -0.149 0.000 0.883 306 L CB 0.338 42.214 42.059 -0.305 0.000 1.136 306 L HN 0.175 nan 8.230 nan 0.000 0.492 307 A N 1.401 124.092 122.820 -0.214 0.000 3.074 307 A HA 0.560 4.880 4.320 -0.000 0.000 0.251 307 A C 0.737 178.292 177.584 -0.049 0.000 1.695 307 A CA -0.126 51.821 52.037 -0.150 0.000 1.343 307 A CB -0.772 18.336 19.000 0.180 0.000 1.078 307 A HN 0.211 nan 8.150 nan 0.000 0.644 308 A N 1.584 124.344 122.820 -0.100 0.000 2.327 308 A HA 0.662 4.982 4.320 -0.000 0.000 0.283 308 A C -2.517 175.041 177.584 -0.042 0.000 1.127 308 A CA -1.543 50.467 52.037 -0.046 0.000 0.810 308 A CB 0.039 19.012 19.000 -0.045 0.000 1.066 308 A HN 0.408 nan 8.150 nan 0.000 0.492 309 P HA 0.316 nan 4.420 nan 0.000 0.271 309 P C -0.082 177.254 177.300 0.059 0.000 1.218 309 P CA 0.194 63.304 63.100 0.016 0.000 0.780 309 P CB 0.910 32.676 31.700 0.112 0.000 0.901 310 T N -2.526 112.063 114.554 0.058 0.000 2.883 310 T HA 0.264 4.614 4.350 -0.000 0.000 0.296 310 T C 0.913 175.695 174.700 0.136 0.000 1.117 310 T CA -0.754 61.394 62.100 0.080 0.000 1.006 310 T CB 0.593 69.453 68.868 -0.014 0.000 1.191 310 T HN -0.047 nan 8.240 nan 0.000 0.508 311 V N 1.539 121.533 119.914 0.133 0.000 2.453 311 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 311 V C 2.690 178.742 176.094 -0.070 0.000 1.068 311 V CA 2.445 64.803 62.300 0.097 0.000 1.070 311 V CB -1.300 30.601 31.823 0.131 0.000 0.664 311 V HN 0.930 nan 8.190 nan 0.000 0.461 312 N N -0.041 118.469 118.700 -0.318 0.000 2.058 312 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 312 N C 1.944 177.305 175.510 -0.249 0.000 1.037 312 N CA 1.641 54.477 53.050 -0.357 0.000 0.848 312 N CB -0.208 37.984 38.487 -0.492 0.000 1.021 312 N HN 0.558 nan 8.380 nan 0.000 0.422 313 Q N -1.121 118.539 119.800 -0.232 0.000 2.096 313 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 313 Q C 1.656 177.396 176.000 -0.434 0.000 0.982 313 Q CA 1.446 57.066 55.803 -0.306 0.000 0.850 313 Q CB -0.201 28.327 28.738 -0.349 0.000 0.901 313 Q HN 0.408 nan 8.270 nan 0.000 0.422 314 F N 0.174 119.934 119.950 -0.317 0.000 2.186 314 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 314 F C 1.945 177.240 175.800 -0.841 0.000 1.090 314 F CA 0.842 58.513 58.000 -0.549 0.000 1.307 314 F CB -0.167 38.576 39.000 -0.427 0.000 1.019 314 F HN 0.027 nan 8.300 nan 0.000 0.489 315 L N -0.833 120.144 121.223 -0.409 0.000 2.131 315 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 315 L C 2.284 178.589 176.870 -0.941 0.000 1.092 315 L CA 1.379 55.845 54.840 -0.623 0.000 0.759 315 L CB -0.819 40.921 42.059 -0.531 0.000 0.903 315 L HN 0.137 nan 8.230 nan 0.000 0.435 316 T N -1.231 112.999 114.554 -0.540 0.000 2.821 316 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 316 T C 1.893 176.487 174.700 -0.177 0.000 1.046 316 T CA 0.891 62.825 62.100 -0.277 0.000 1.139 316 T CB -0.005 68.776 68.868 -0.145 0.000 0.871 316 T HN 0.328 nan 8.240 nan 0.000 0.454 317 Q N 0.156 119.802 119.800 -0.256 0.000 2.079 317 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 317 Q C 2.093 178.116 176.000 0.038 0.000 0.974 317 Q CA 1.315 57.060 55.803 -0.097 0.000 0.840 317 Q CB -0.483 28.200 28.738 -0.091 0.000 0.898 317 Q HN 0.582 nan 8.270 nan 0.000 0.430 318 Y N -0.235 119.985 120.300 -0.133 0.000 2.242 318 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 318 Y C 2.149 177.906 175.900 -0.239 0.000 1.137 318 Y CA 0.009 57.916 58.100 -0.323 0.000 1.181 318 Y CB -0.774 37.380 38.460 -0.509 0.000 0.989 318 Y HN 0.027 nan 8.280 nan 0.000 0.527 319 F N -0.161 119.752 119.950 -0.062 0.000 2.202 319 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 319 F C 2.084 177.941 175.800 0.094 0.000 1.082 319 F CA 0.668 58.673 58.000 0.007 0.000 1.313 319 F CB -1.346 37.700 39.000 0.078 0.000 1.024 319 F HN 0.058 nan 8.300 nan 0.000 0.495 320 L N -1.052 120.367 121.223 0.327 0.000 2.450 320 L HA -0.199 4.141 4.340 -0.000 0.000 0.224 320 L C 1.311 178.283 176.870 0.169 0.000 1.149 320 L CA 0.977 55.959 54.840 0.237 0.000 0.816 320 L CB -0.646 41.559 42.059 0.244 0.000 0.932 320 L HN 0.241 nan 8.230 nan 0.000 0.449 321 H N -0.423 118.700 119.070 0.087 0.000 2.550 321 H HA 0.225 4.781 4.556 -0.000 0.000 0.304 321 H C 0.165 175.566 175.328 0.121 0.000 1.086 321 H CA -0.248 55.831 56.048 0.051 0.000 1.089 321 H CB 0.360 30.099 29.762 -0.040 0.000 1.528 321 H HN 0.415 nan 8.280 nan 0.000 0.539 322 Q N 1.265 121.211 119.800 0.243 0.000 2.259 322 Q HA 0.188 4.528 4.340 -0.000 0.000 0.249 322 Q C -0.277 175.804 176.000 0.135 0.000 0.914 322 Q CA -0.137 55.813 55.803 0.247 0.000 0.904 322 Q CB 1.418 30.290 28.738 0.223 0.000 1.213 322 Q HN 0.469 nan 8.270 nan 0.000 0.428 323 Q N 2.588 122.459 119.800 0.118 0.000 2.932 323 Q HA 0.303 4.643 4.340 -0.000 0.000 0.248 323 Q C -2.128 173.900 176.000 0.046 0.000 0.982 323 Q CA -1.232 54.611 55.803 0.067 0.000 0.730 323 Q CB 1.037 29.812 28.738 0.062 0.000 1.249 323 Q HN 0.461 nan 8.270 nan 0.000 0.476 324 P HA 0.384 nan 4.420 nan 0.000 0.302 324 P C -0.506 176.820 177.300 0.044 0.000 1.307 324 P CA -0.616 62.504 63.100 0.034 0.000 0.754 324 P CB 0.545 32.255 31.700 0.016 0.000 1.298 325 A N 0.774 123.614 122.820 0.033 0.000 2.498 325 A HA 0.251 4.571 4.320 -0.000 0.000 0.239 325 A C 0.410 177.986 177.584 -0.013 0.000 1.068 325 A CA 0.053 52.100 52.037 0.018 0.000 0.766 325 A CB -0.692 18.311 19.000 0.005 0.000 1.003 325 A HN 0.668 nan 8.150 nan 0.000 0.497 326 N N 0.885 119.562 118.700 -0.038 0.000 2.454 326 N HA 0.154 4.894 4.740 -0.000 0.000 0.291 326 N C 0.406 175.849 175.510 -0.110 0.000 1.079 326 N CA -0.094 52.917 53.050 -0.066 0.000 0.893 326 N CB 1.539 39.996 38.487 -0.049 0.000 1.512 326 N HN 0.660 nan 8.380 nan 0.000 0.497 327 C N 2.869 122.079 119.300 -0.149 0.000 2.464 327 C HA 0.209 4.669 4.460 -0.000 0.000 0.278 327 C C 2.098 176.957 174.990 -0.219 0.000 1.375 327 C CA -0.019 58.894 59.018 -0.175 0.000 1.761 327 C CB -0.396 27.227 27.740 -0.194 0.000 1.944 327 C HN 0.654 nan 8.230 nan 0.000 0.509 328 K N 1.555 121.797 120.400 -0.263 0.000 2.057 328 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 328 K C 2.162 178.757 176.600 -0.008 0.000 1.049 328 K CA 1.328 57.540 56.287 -0.125 0.000 0.931 328 K CB -0.368 32.068 32.500 -0.107 0.000 0.714 328 K HN 0.473 nan 8.250 nan 0.000 0.440 329 V N 2.005 121.898 119.914 -0.037 0.000 2.343 329 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 329 V C 2.026 178.148 176.094 0.046 0.000 1.051 329 V CA 1.795 64.094 62.300 -0.002 0.000 1.036 329 V CB -0.432 31.375 31.823 -0.027 0.000 0.654 329 V HN 0.364 nan 8.190 nan 0.000 0.451 330 E N -0.148 120.002 120.200 -0.084 0.000 2.110 330 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 330 E C 2.419 179.149 176.600 0.217 0.000 0.988 330 E CA 1.515 57.803 56.400 -0.187 0.000 0.804 330 E CB -0.204 29.187 29.700 -0.515 0.000 0.745 330 E HN 0.508 nan 8.360 nan 0.000 0.458 331 S N 1.012 116.864 115.700 0.252 0.000 2.368 331 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 331 S C 1.893 176.670 174.600 0.294 0.000 1.029 331 S CA 0.601 59.043 58.200 0.404 0.000 0.988 331 S CB -0.160 63.362 63.200 0.536 0.000 0.838 331 S HN 0.132 nan 8.310 nan 0.000 0.462 332 L N 1.877 123.221 121.223 0.202 0.000 2.141 332 L HA 0.068 4.408 4.340 -0.000 0.000 0.209 332 L C 2.229 179.178 176.870 0.132 0.000 1.094 332 L CA 1.660 56.583 54.840 0.139 0.000 0.763 332 L CB -0.963 41.150 42.059 0.090 0.000 0.908 332 L HN 0.238 nan 8.230 nan 0.000 0.437 333 A N -0.786 122.167 122.820 0.220 0.000 1.898 333 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 333 A C 2.244 179.950 177.584 0.204 0.000 1.181 333 A CA 1.907 54.109 52.037 0.276 0.000 0.620 333 A CB -0.485 18.875 19.000 0.601 0.000 0.819 333 A HN 0.507 nan 8.150 nan 0.000 0.442 334 M N -1.927 117.828 119.600 0.257 0.000 2.175 334 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 334 M C 2.052 178.286 176.300 -0.110 0.000 1.063 334 M CA 1.435 56.835 55.300 0.166 0.000 1.119 334 M CB -0.393 32.394 32.600 0.310 0.000 1.377 334 M HN 0.541 nan 8.290 nan 0.000 0.415 335 F N 1.662 121.279 119.950 -0.554 0.000 2.046 335 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 335 F C 1.829 177.309 175.800 -0.534 0.000 1.123 335 F CA 1.695 59.087 58.000 -1.013 0.000 1.199 335 F CB -0.566 37.897 39.000 -0.895 0.000 0.972 335 F HN -0.043 nan 8.300 nan 0.000 0.474 336 L N 0.110 121.004 121.223 -0.547 0.000 2.012 336 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 336 L C 2.844 179.456 176.870 -0.429 0.000 1.073 336 L CA 1.437 55.925 54.840 -0.588 0.000 0.748 336 L CB -1.790 40.054 42.059 -0.359 0.000 0.891 336 L HN 0.378 nan 8.230 nan 0.000 0.431 337 G N -0.514 108.146 108.800 -0.233 0.000 2.440 337 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 337 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 337 G C 1.509 176.316 174.900 -0.155 0.000 1.154 337 G CA 0.977 46.006 45.100 -0.119 0.000 0.767 337 G HN 0.431 nan 8.290 nan 0.000 0.552 338 E N -0.268 119.803 120.200 -0.215 0.000 2.107 338 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 338 E C 2.554 178.951 176.600 -0.337 0.000 0.982 338 E CA 0.087 56.359 56.400 -0.214 0.000 0.809 338 E CB -0.157 29.463 29.700 -0.133 0.000 0.756 338 E HN 0.412 nan 8.360 nan 0.000 0.459 339 L N 0.872 121.798 121.223 -0.495 0.000 2.127 339 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 339 L C 2.613 179.218 176.870 -0.443 0.000 1.089 339 L CA 1.436 55.979 54.840 -0.495 0.000 0.757 339 L CB -0.555 41.117 42.059 -0.646 0.000 0.899 339 L HN 0.270 nan 8.230 nan 0.000 0.434 340 S N -0.218 115.156 115.700 -0.543 0.000 2.447 340 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 340 S C 1.831 176.219 174.600 -0.353 0.000 1.006 340 S CA 0.549 58.289 58.200 -0.768 0.000 0.957 340 S CB -0.463 62.185 63.200 -0.919 0.000 0.773 340 S HN 0.421 nan 8.310 nan 0.000 0.507 341 L N 0.589 121.652 121.223 -0.266 0.000 2.275 341 L HA 0.028 4.368 4.340 -0.000 0.000 0.215 341 L C 2.253 179.077 176.870 -0.077 0.000 1.119 341 L CA 0.482 55.221 54.840 -0.167 0.000 0.790 341 L CB -0.524 41.384 42.059 -0.251 0.000 0.919 341 L HN 0.319 nan 8.230 nan 0.000 0.443 342 I N -0.632 119.883 120.570 -0.092 0.000 2.406 342 I HA -0.093 4.077 4.170 -0.000 0.000 0.249 342 I C 0.338 176.499 176.117 0.073 0.000 1.122 342 I CA 1.140 62.422 61.300 -0.030 0.000 1.431 342 I CB -0.489 37.433 38.000 -0.129 0.000 1.087 342 I HN 0.190 nan 8.210 nan 0.000 0.424 343 D N 1.317 121.795 120.400 0.129 0.000 2.460 343 D HA 0.350 4.990 4.640 -0.000 0.000 0.232 343 D C 1.089 177.507 176.300 0.196 0.000 1.079 343 D CA -0.043 54.073 54.000 0.193 0.000 0.864 343 D CB 1.976 42.936 40.800 0.267 0.000 1.048 343 D HN -0.008 nan 8.370 nan 0.000 0.523 344 A N 2.352 125.239 122.820 0.112 0.000 2.024 344 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 344 A C 0.961 178.563 177.584 0.030 0.000 1.164 344 A CA 1.154 53.234 52.037 0.073 0.000 0.643 344 A CB 0.037 19.032 19.000 -0.007 0.000 0.806 344 A HN 0.386 nan 8.150 nan 0.000 0.451 345 D N -1.436 118.971 120.400 0.012 0.000 2.381 345 D HA 0.376 5.016 4.640 -0.000 0.000 0.235 345 D C -1.895 174.381 176.300 -0.041 0.000 1.068 345 D CA -2.084 51.890 54.000 -0.043 0.000 0.832 345 D CB 1.701 42.467 40.800 -0.056 0.000 1.101 345 D HN 0.059 nan 8.370 nan 0.000 0.515 346 P HA 0.008 nan 4.420 nan 0.000 0.245 346 P C 0.872 178.043 177.300 -0.215 0.000 1.199 346 P CA 0.228 63.174 63.100 -0.258 0.000 0.807 346 P CB 0.245 31.765 31.700 -0.301 0.000 1.002 347 Y N -0.137 120.239 120.300 0.127 0.000 2.421 347 Y HA -0.072 4.478 4.550 -0.000 0.000 0.292 347 Y C 2.216 178.194 175.900 0.130 0.000 1.136 347 Y CA 0.429 58.647 58.100 0.198 0.000 1.255 347 Y CB -1.156 37.365 38.460 0.102 0.000 0.991 347 Y HN -0.142 nan 8.280 nan 0.000 0.552 348 L N 0.984 122.291 121.223 0.140 0.000 2.261 348 L HA -0.216 4.123 4.340 -0.000 0.000 0.216 348 L C 2.139 179.018 176.870 0.015 0.000 1.114 348 L CA 1.734 56.626 54.840 0.085 0.000 0.777 348 L CB -0.604 41.482 42.059 0.045 0.000 0.910 348 L HN 0.324 nan 8.230 nan 0.000 0.440 349 K N -2.962 117.380 120.400 -0.097 0.000 2.374 349 K HA 0.003 4.323 4.320 -0.000 0.000 0.196 349 K C -0.293 176.128 176.600 -0.298 0.000 1.023 349 K CA -0.127 56.024 56.287 -0.226 0.000 1.103 349 K CB -0.006 32.285 32.500 -0.347 0.000 0.848 349 K HN 0.063 nan 8.250 nan 0.000 0.528 350 Y N 1.605 121.889 120.300 -0.027 0.000 2.376 350 Y HA 0.350 4.900 4.550 -0.000 0.000 0.325 350 Y C 0.447 176.337 175.900 -0.017 0.000 1.199 350 Y CA -1.194 56.886 58.100 -0.034 0.000 1.206 350 Y CB 1.069 39.518 38.460 -0.018 0.000 1.229 350 Y HN -0.180 nan 8.280 nan 0.000 0.480 351 L N 4.132 125.427 121.223 0.119 0.000 2.418 351 L HA 0.210 4.550 4.340 -0.000 0.000 0.265 351 L C -1.475 175.400 176.870 0.007 0.000 1.143 351 L CA -1.695 53.168 54.840 0.038 0.000 0.809 351 L CB 0.678 42.730 42.059 -0.012 0.000 1.124 351 L HN 0.461 nan 8.230 nan 0.000 0.456 352 P HA -0.210 nan 4.420 nan 0.000 0.216 352 P C 1.555 178.747 177.300 -0.181 0.000 1.157 352 P CA 1.627 64.722 63.100 -0.008 0.000 0.880 352 P CB 0.096 31.866 31.700 0.117 0.000 0.791 353 S N -1.613 113.731 115.700 -0.592 0.000 2.419 353 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 353 S C 1.941 176.538 174.600 -0.005 0.000 1.016 353 S CA 1.271 59.039 58.200 -0.719 0.000 0.974 353 S CB -1.593 60.995 63.200 -1.020 0.000 0.786 353 S HN -0.031 nan 8.310 nan 0.000 0.492 354 V N 2.025 121.873 119.914 -0.111 0.000 2.302 354 V HA 0.009 4.129 4.120 -0.000 0.000 0.243 354 V C 2.439 178.419 176.094 -0.191 0.000 1.036 354 V CA 1.348 63.492 62.300 -0.260 0.000 1.020 354 V CB -0.677 30.967 31.823 -0.298 0.000 0.657 354 V HN 0.447 nan 8.190 nan 0.000 0.453 355 I N 0.863 121.371 120.570 -0.103 0.000 2.151 355 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 355 I C 2.708 178.820 176.117 -0.008 0.000 1.080 355 I CA 1.765 63.021 61.300 -0.073 0.000 1.339 355 I CB -0.641 37.360 38.000 0.003 0.000 1.039 355 I HN 0.323 nan 8.210 nan 0.000 0.409 356 A N 0.949 123.822 122.820 0.087 0.000 1.908 356 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 356 A C 2.446 180.238 177.584 0.347 0.000 1.181 356 A CA 2.050 54.240 52.037 0.255 0.000 0.627 356 A CB -1.439 17.774 19.000 0.355 0.000 0.818 356 A HN 0.484 nan 8.150 nan 0.000 0.445 357 G N -0.614 108.288 108.800 0.169 0.000 2.421 357 G HA2 0.008 3.968 3.960 -0.000 0.000 0.216 357 G HA3 0.008 3.968 3.960 -0.000 0.000 0.216 357 G C 1.783 176.519 174.900 -0.272 0.000 1.171 357 G CA 1.530 46.452 45.100 -0.298 0.000 0.775 357 G HN 0.813 nan 8.290 nan 0.000 0.543 358 A N 1.336 124.019 122.820 -0.229 0.000 1.883 358 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 358 A C 2.859 180.453 177.584 0.017 0.000 1.186 358 A CA 2.577 54.529 52.037 -0.141 0.000 0.624 358 A CB -0.994 17.899 19.000 -0.179 0.000 0.822 358 A HN 0.879 nan 8.150 nan 0.000 0.444 359 A N -1.301 121.547 122.820 0.046 0.000 1.883 359 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 359 A C 2.088 179.804 177.584 0.219 0.000 1.186 359 A CA 1.831 53.918 52.037 0.084 0.000 0.624 359 A CB -0.767 18.279 19.000 0.077 0.000 0.822 359 A HN 0.714 nan 8.150 nan 0.000 0.444 360 F N 0.051 120.121 119.950 0.200 0.000 2.146 360 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 360 F C 2.202 178.185 175.800 0.304 0.000 1.096 360 F CA 2.140 60.338 58.000 0.329 0.000 1.275 360 F CB -0.619 38.668 39.000 0.480 0.000 1.008 360 F HN 0.519 nan 8.300 nan 0.000 0.480 361 H N -0.380 118.789 119.070 0.164 0.000 2.321 361 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 361 H C 2.090 177.426 175.328 0.013 0.000 1.087 361 H CA 2.253 58.334 56.048 0.055 0.000 1.319 361 H CB -0.607 29.164 29.762 0.015 0.000 1.379 361 H HN 0.274 nan 8.280 nan 0.000 0.501 362 L N 0.492 121.660 121.223 -0.093 0.000 2.046 362 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 362 L C 2.476 179.325 176.870 -0.035 0.000 1.077 362 L CA 1.980 56.777 54.840 -0.072 0.000 0.747 362 L CB -1.462 40.625 42.059 0.045 0.000 0.896 362 L HN 0.463 nan 8.230 nan 0.000 0.432 363 A N -0.947 121.847 122.820 -0.044 0.000 1.855 363 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 363 A C 2.210 179.738 177.584 -0.093 0.000 1.191 363 A CA 1.739 53.760 52.037 -0.027 0.000 0.613 363 A CB -1.058 17.965 19.000 0.038 0.000 0.829 363 A HN 0.407 nan 8.150 nan 0.000 0.442 364 L N -1.442 119.640 121.223 -0.236 0.000 2.013 364 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 364 L C 2.305 179.088 176.870 -0.144 0.000 1.073 364 L CA 2.480 57.163 54.840 -0.262 0.000 0.753 364 L CB -1.112 40.676 42.059 -0.451 0.000 0.890 364 L HN 0.568 nan 8.230 nan 0.000 0.432 365 Y N -0.462 119.651 120.300 -0.312 0.000 2.314 365 Y HA -0.173 4.377 4.550 -0.000 0.000 0.293 365 Y C 2.370 178.197 175.900 -0.121 0.000 1.129 365 Y CA 2.025 59.974 58.100 -0.251 0.000 1.201 365 Y CB -0.449 37.753 38.460 -0.431 0.000 0.999 365 Y HN 0.190 nan 8.280 nan 0.000 0.541 366 T N -0.660 113.854 114.554 -0.067 0.000 2.777 366 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 366 T C 1.932 176.577 174.700 -0.092 0.000 1.040 366 T CA 1.718 63.790 62.100 -0.046 0.000 1.141 366 T CB -0.505 68.448 68.868 0.141 0.000 0.868 366 T HN 0.184 nan 8.240 nan 0.000 0.444 367 V N 1.468 121.336 119.914 -0.076 0.000 2.426 367 V HA -0.025 4.095 4.120 -0.000 0.000 0.242 367 V C 2.774 178.813 176.094 -0.091 0.000 1.036 367 V CA 1.879 64.141 62.300 -0.064 0.000 1.044 367 V CB -0.482 31.315 31.823 -0.043 0.000 0.688 367 V HN 0.682 nan 8.190 nan 0.000 0.462 368 T N -4.040 110.449 114.554 -0.108 0.000 2.969 368 T HA 0.373 4.723 4.350 -0.000 0.000 0.250 368 T C 1.576 176.206 174.700 -0.117 0.000 1.021 368 T CA 1.165 63.210 62.100 -0.091 0.000 1.003 368 T CB 1.062 69.893 68.868 -0.061 0.000 1.040 368 T HN 0.914 nan 8.240 nan 0.000 0.492 369 G N 1.282 109.968 108.800 -0.189 0.000 2.195 369 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.246 369 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.246 369 G C 0.019 174.916 174.900 -0.006 0.000 0.984 369 G CA 0.152 45.115 45.100 -0.228 0.000 0.633 369 G HN 0.712 nan 8.290 nan 0.000 0.525 370 Q N 0.412 120.220 119.800 0.014 0.000 2.471 370 Q HA 0.623 4.963 4.340 -0.000 0.000 0.223 370 Q C 0.179 176.271 176.000 0.153 0.000 1.045 370 Q CA 0.584 56.434 55.803 0.078 0.000 0.956 370 Q CB 0.802 29.564 28.738 0.040 0.000 1.249 370 Q HN 0.330 nan 8.270 nan 0.000 0.549 371 S N -0.756 115.067 115.700 0.205 0.000 2.671 371 S HA 0.272 4.742 4.470 -0.000 0.000 0.299 371 S C -1.259 173.584 174.600 0.406 0.000 1.116 371 S CA -0.874 57.546 58.200 0.368 0.000 0.912 371 S CB 0.756 64.179 63.200 0.372 0.000 1.130 371 S HN 0.632 nan 8.310 nan 0.000 0.501 372 W N 3.663 125.180 121.300 0.363 0.000 2.580 372 W HA -0.016 4.644 4.660 -0.000 0.000 0.337 372 W C -2.789 173.821 176.519 0.153 0.000 1.088 372 W CA -0.403 57.071 57.345 0.214 0.000 1.189 372 W CB -0.023 29.463 29.460 0.043 0.000 1.131 372 W HN 0.315 nan 8.180 nan 0.000 0.563 373 P HA 0.004 nan 4.420 nan 0.000 0.277 373 P C 0.376 177.511 177.300 -0.275 0.000 1.240 373 P CA 0.086 63.099 63.100 -0.145 0.000 0.798 373 P CB 0.915 32.583 31.700 -0.052 0.000 0.979 374 E N 1.746 121.880 120.200 -0.111 0.000 2.085 374 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 374 E C 1.656 178.185 176.600 -0.119 0.000 0.994 374 E CA 2.334 58.682 56.400 -0.087 0.000 0.801 374 E CB -0.729 28.955 29.700 -0.027 0.000 0.743 374 E HN 0.451 nan 8.360 nan 0.000 0.453 375 S N -0.221 115.428 115.700 -0.086 0.000 2.400 375 S HA -0.155 4.315 4.470 -0.000 0.000 0.232 375 S C 2.070 176.585 174.600 -0.142 0.000 1.025 375 S CA 1.248 59.436 58.200 -0.020 0.000 0.993 375 S CB -0.465 62.819 63.200 0.140 0.000 0.808 375 S HN 0.310 nan 8.310 nan 0.000 0.478 376 L N 0.491 121.464 121.223 -0.417 0.000 2.270 376 L HA 0.179 4.519 4.340 -0.000 0.000 0.210 376 L C 2.437 179.031 176.870 -0.459 0.000 1.104 376 L CA 0.527 54.943 54.840 -0.707 0.000 0.804 376 L CB -0.448 40.790 42.059 -1.369 0.000 0.937 376 L HN 0.291 nan 8.230 nan 0.000 0.450 377 I N -0.182 120.168 120.570 -0.366 0.000 2.163 377 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 377 I C 2.717 178.818 176.117 -0.027 0.000 1.085 377 I CA 1.456 62.737 61.300 -0.032 0.000 1.347 377 I CB -0.324 37.684 38.000 0.014 0.000 1.044 377 I HN 0.259 nan 8.210 nan 0.000 0.408 378 R N 0.662 121.117 120.500 -0.075 0.000 2.066 378 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 378 R C 2.395 178.643 176.300 -0.087 0.000 1.131 378 R CA 1.290 57.356 56.100 -0.056 0.000 0.955 378 R CB -0.351 29.921 30.300 -0.046 0.000 0.851 378 R HN 0.290 nan 8.270 nan 0.000 0.432 379 K N 0.521 120.830 120.400 -0.152 0.000 2.063 379 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 379 K C 1.758 178.232 176.600 -0.211 0.000 1.048 379 K CA 2.010 58.161 56.287 -0.226 0.000 0.928 379 K CB 0.047 32.332 32.500 -0.359 0.000 0.713 379 K HN 0.321 nan 8.250 nan 0.000 0.442 380 T N -4.558 109.909 114.554 -0.144 0.000 2.990 380 T HA 0.210 4.560 4.350 -0.000 0.000 0.249 380 T C 1.351 175.904 174.700 -0.244 0.000 1.039 380 T CA 0.580 62.589 62.100 -0.152 0.000 1.036 380 T CB 0.501 69.295 68.868 -0.123 0.000 0.994 380 T HN 0.359 nan 8.240 nan 0.000 0.489 381 G N 1.011 109.773 108.800 -0.065 0.000 2.175 381 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 381 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 381 G C -0.222 174.775 174.900 0.163 0.000 0.979 381 G CA 0.359 45.471 45.100 0.020 0.000 0.663 381 G HN 0.596 nan 8.290 nan 0.000 0.533 382 Y N 1.748 122.159 120.300 0.184 0.000 2.304 382 Y HA 0.560 5.110 4.550 -0.000 0.000 0.328 382 Y C 1.280 177.323 175.900 0.238 0.000 1.123 382 Y CA -0.805 57.381 58.100 0.143 0.000 1.218 382 Y CB 0.986 39.486 38.460 0.068 0.000 1.207 382 Y HN 0.309 nan 8.280 nan 0.000 0.495 383 T N -0.458 114.241 114.554 0.241 0.000 2.952 383 T HA 0.293 4.643 4.350 -0.000 0.000 0.286 383 T C 0.811 175.491 174.700 -0.033 0.000 1.024 383 T CA -0.889 61.313 62.100 0.171 0.000 1.029 383 T CB 1.314 70.238 68.868 0.093 0.000 1.094 383 T HN 0.412 nan 8.240 nan 0.000 0.515 384 L N 0.392 121.601 121.223 -0.024 0.000 2.261 384 L HA 0.050 4.390 4.340 -0.000 0.000 0.216 384 L C 2.316 179.058 176.870 -0.214 0.000 1.114 384 L CA 1.751 56.455 54.840 -0.226 0.000 0.777 384 L CB -1.141 40.815 42.059 -0.172 0.000 0.910 384 L HN 0.911 nan 8.230 nan 0.000 0.440 385 E N -1.139 118.991 120.200 -0.117 0.000 2.122 385 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 385 E C 2.278 178.811 176.600 -0.113 0.000 0.977 385 E CA 1.093 57.434 56.400 -0.099 0.000 0.820 385 E CB -0.060 29.611 29.700 -0.048 0.000 0.770 385 E HN 0.578 nan 8.360 nan 0.000 0.462 386 S N -0.392 115.239 115.700 -0.115 0.000 2.489 386 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 386 S C 1.853 176.307 174.600 -0.244 0.000 0.995 386 S CA 0.412 58.531 58.200 -0.136 0.000 0.934 386 S CB -0.225 62.926 63.200 -0.081 0.000 0.771 386 S HN 0.260 nan 8.310 nan 0.000 0.522 387 L N 0.718 121.746 121.223 -0.323 0.000 2.418 387 L HA 0.182 4.522 4.340 -0.000 0.000 0.218 387 L C 2.632 179.323 176.870 -0.298 0.000 1.125 387 L CA 0.534 55.128 54.840 -0.410 0.000 0.835 387 L CB -0.337 41.376 42.059 -0.576 0.000 0.953 387 L HN 0.299 nan 8.230 nan 0.000 0.454 388 K N 0.980 121.245 120.400 -0.226 0.000 2.020 388 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 388 K C -0.491 176.038 176.600 -0.118 0.000 1.050 388 K CA 1.840 58.028 56.287 -0.166 0.000 0.929 388 K CB -0.751 31.675 32.500 -0.125 0.000 0.714 388 K HN 0.150 nan 8.250 nan 0.000 0.443 389 P HA -0.183 nan 4.420 nan 0.000 0.215 389 P C 1.532 178.804 177.300 -0.047 0.000 1.157 389 P CA 1.160 64.261 63.100 0.001 0.000 0.874 389 P CB -0.095 31.656 31.700 0.085 0.000 0.790 390 C N -1.424 117.715 119.300 -0.268 0.000 2.450 390 C HA -0.002 4.458 4.460 -0.000 0.000 0.279 390 C C 2.478 177.256 174.990 -0.352 0.000 1.335 390 C CA 0.257 58.812 59.018 -0.771 0.000 1.749 390 C CB -2.046 25.055 27.740 -1.064 0.000 1.963 390 C HN 0.079 nan 8.230 nan 0.000 0.501 391 L N 0.670 121.755 121.223 -0.229 0.000 2.131 391 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 391 L C 2.311 179.172 176.870 -0.015 0.000 1.092 391 L CA 1.934 56.706 54.840 -0.114 0.000 0.759 391 L CB -0.627 41.349 42.059 -0.139 0.000 0.903 391 L HN 0.250 nan 8.230 nan 0.000 0.435 392 M N -1.410 118.177 119.600 -0.023 0.000 2.156 392 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 392 M C 1.866 178.206 176.300 0.067 0.000 1.067 392 M CA 1.177 56.505 55.300 0.047 0.000 1.131 392 M CB -1.164 31.448 32.600 0.020 0.000 1.368 392 M HN 0.189 nan 8.290 nan 0.000 0.416 393 D N 0.410 120.818 120.400 0.014 0.000 2.097 393 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 393 D C 2.070 178.457 176.300 0.145 0.000 0.989 393 D CA 1.006 55.016 54.000 0.016 0.000 0.827 393 D CB -0.160 40.566 40.800 -0.124 0.000 0.966 393 D HN 0.167 nan 8.370 nan 0.000 0.456 394 L N 0.490 121.816 121.223 0.172 0.000 2.056 394 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 394 L C 2.234 179.241 176.870 0.227 0.000 1.078 394 L CA 1.685 56.652 54.840 0.211 0.000 0.749 394 L CB -0.655 41.459 42.059 0.093 0.000 0.901 394 L HN 0.200 nan 8.230 nan 0.000 0.433 395 H N -1.672 117.467 119.070 0.114 0.000 2.387 395 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 395 H C 2.112 177.519 175.328 0.132 0.000 1.090 395 H CA 1.541 57.679 56.048 0.150 0.000 1.332 395 H CB 0.481 30.299 29.762 0.093 0.000 1.386 395 H HN 0.365 nan 8.280 nan 0.000 0.516 396 Q N 0.134 119.956 119.800 0.036 0.000 2.050 396 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 396 Q C 2.374 178.393 176.000 0.033 0.000 0.980 396 Q CA 2.256 58.036 55.803 -0.039 0.000 0.840 396 Q CB -0.307 28.435 28.738 0.007 0.000 0.898 396 Q HN 0.363 nan 8.270 nan 0.000 0.424 397 T N -0.070 114.558 114.554 0.123 0.000 2.720 397 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 397 T C 1.269 176.065 174.700 0.159 0.000 1.037 397 T CA 1.495 63.685 62.100 0.150 0.000 1.144 397 T CB -0.539 68.436 68.868 0.178 0.000 0.864 397 T HN 0.352 nan 8.240 nan 0.000 0.444 398 Y N 1.699 122.002 120.300 0.004 0.000 2.200 398 Y HA 0.036 4.586 4.550 -0.000 0.000 0.290 398 Y C 1.994 177.917 175.900 0.039 0.000 1.137 398 Y CA 0.605 58.720 58.100 0.024 0.000 1.163 398 Y CB -0.895 37.614 38.460 0.082 0.000 0.988 398 Y HN 0.165 nan 8.280 nan 0.000 0.518 399 L N -0.129 121.068 121.223 -0.043 0.000 2.191 399 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 399 L C 1.928 178.769 176.870 -0.048 0.000 1.103 399 L CA 1.704 56.444 54.840 -0.166 0.000 0.769 399 L CB -0.312 41.597 42.059 -0.250 0.000 0.908 399 L HN 0.065 nan 8.230 nan 0.000 0.438 400 K N -0.832 119.581 120.400 0.022 0.000 2.358 400 K HA 0.212 4.532 4.320 -0.000 0.000 0.197 400 K C 1.978 178.646 176.600 0.113 0.000 1.025 400 K CA 0.428 56.745 56.287 0.049 0.000 1.104 400 K CB 0.298 32.823 32.500 0.041 0.000 0.855 400 K HN 0.140 nan 8.250 nan 0.000 0.531 401 A N 2.574 125.488 122.820 0.155 0.000 1.917 401 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 401 A C -0.616 177.082 177.584 0.189 0.000 1.182 401 A CA 1.409 53.566 52.037 0.201 0.000 0.633 401 A CB -1.332 17.832 19.000 0.274 0.000 0.819 401 A HN 0.132 nan 8.150 nan 0.000 0.448 402 P HA -0.101 nan 4.420 nan 0.000 0.221 402 P C 0.742 178.105 177.300 0.106 0.000 1.145 402 P CA 1.249 64.421 63.100 0.120 0.000 0.795 402 P CB -0.001 31.750 31.700 0.084 0.000 0.775 403 Q N -2.780 117.082 119.800 0.103 0.000 2.179 403 Q HA 0.073 4.413 4.340 -0.000 0.000 0.213 403 Q C 0.332 176.388 176.000 0.094 0.000 0.833 403 Q CA -0.113 55.737 55.803 0.078 0.000 0.990 403 Q CB -0.302 28.459 28.738 0.040 0.000 1.132 403 Q HN 0.320 nan 8.270 nan 0.000 0.493 404 H N -0.194 118.907 119.070 0.052 0.000 2.764 404 H HA 0.207 4.763 4.556 -0.000 0.000 0.341 404 H C 0.867 176.226 175.328 0.052 0.000 1.072 404 H CA 0.520 56.598 56.048 0.050 0.000 1.444 404 H CB 1.369 31.164 29.762 0.055 0.000 1.458 404 H HN 0.264 nan 8.280 nan 0.000 0.572 405 A N 4.729 127.658 122.820 0.181 0.000 1.978 405 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 405 A C 0.961 178.716 177.584 0.286 0.000 1.170 405 A CA 1.087 53.240 52.037 0.193 0.000 0.636 405 A CB -0.064 18.989 19.000 0.087 0.000 0.810 405 A HN 0.659 nan 8.150 nan 0.000 0.448 406 Q N -0.258 119.846 119.800 0.506 0.000 2.274 406 Q HA 0.430 4.770 4.340 -0.000 0.000 0.256 406 Q C 0.178 176.216 176.000 0.065 0.000 0.927 406 Q CA 0.080 55.985 55.803 0.169 0.000 0.939 406 Q CB 1.394 30.148 28.738 0.026 0.000 1.201 406 Q HN 0.391 nan 8.270 nan 0.000 0.426 407 Q N 0.600 120.451 119.800 0.085 0.000 2.140 407 Q HA 0.205 4.545 4.340 -0.000 0.000 0.227 407 Q C 0.628 176.688 176.000 0.099 0.000 0.798 407 Q CA 0.054 55.913 55.803 0.094 0.000 0.987 407 Q CB 0.938 29.740 28.738 0.106 0.000 1.161 407 Q HN 0.531 nan 8.270 nan 0.000 0.480 408 S N 1.023 116.775 115.700 0.088 0.000 2.382 408 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 408 S C 1.912 176.593 174.600 0.134 0.000 1.027 408 S CA 0.830 59.090 58.200 0.099 0.000 0.991 408 S CB -0.005 63.248 63.200 0.088 0.000 0.823 408 S HN 0.353 nan 8.310 nan 0.000 0.469 409 I N 1.060 121.717 120.570 0.145 0.000 2.252 409 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 409 I C 2.625 178.983 176.117 0.403 0.000 1.102 409 I CA 1.077 62.532 61.300 0.257 0.000 1.385 409 I CB -0.390 37.692 38.000 0.137 0.000 1.064 409 I HN 0.202 nan 8.210 nan 0.000 0.414 410 R N 0.632 121.335 120.500 0.338 0.000 2.091 410 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 410 R C 2.248 178.647 176.300 0.164 0.000 1.136 410 R CA 1.228 57.495 56.100 0.278 0.000 0.959 410 R CB -0.232 30.203 30.300 0.225 0.000 0.856 410 R HN 0.357 nan 8.270 nan 0.000 0.437 411 E N 0.770 121.057 120.200 0.145 0.000 2.051 411 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 411 E C 1.815 178.472 176.600 0.095 0.000 0.991 411 E CA 1.030 57.489 56.400 0.098 0.000 0.799 411 E CB -0.159 29.590 29.700 0.082 0.000 0.748 411 E HN 0.281 nan 8.360 nan 0.000 0.449 412 K N -0.038 120.438 120.400 0.128 0.000 2.063 412 K HA -0.165 4.154 4.320 -0.000 0.000 0.208 412 K C 1.464 178.089 176.600 0.041 0.000 1.048 412 K CA 1.183 57.521 56.287 0.084 0.000 0.928 412 K CB -0.151 32.414 32.500 0.108 0.000 0.713 412 K HN 0.106 nan 8.250 nan 0.000 0.442 413 Y N 1.063 121.389 120.300 0.042 0.000 2.471 413 Y HA 0.067 4.617 4.550 -0.000 0.000 0.286 413 Y C 1.106 176.975 175.900 -0.051 0.000 1.188 413 Y CA 0.388 58.468 58.100 -0.033 0.000 1.286 413 Y CB 0.385 38.663 38.460 -0.303 0.000 1.072 413 Y HN 0.134 nan 8.280 nan 0.000 0.517 414 K N -1.409 119.028 120.400 0.063 0.000 2.404 414 K HA 0.109 4.429 4.320 -0.000 0.000 0.194 414 K C -0.031 176.580 176.600 0.018 0.000 1.023 414 K CA -0.061 56.244 56.287 0.030 0.000 1.094 414 K CB 0.055 32.566 32.500 0.019 0.000 0.841 414 K HN 0.021 nan 8.250 nan 0.000 0.523 415 N N 1.516 120.222 118.700 0.011 0.000 2.371 415 N HA 0.011 4.751 4.740 -0.000 0.000 0.243 415 N C 0.603 176.056 175.510 -0.095 0.000 1.287 415 N CA -0.065 52.956 53.050 -0.048 0.000 0.911 415 N CB 0.854 39.290 38.487 -0.086 0.000 1.142 415 N HN -0.034 nan 8.380 nan 0.000 0.451 416 S N 0.289 115.909 115.700 -0.133 0.000 2.423 416 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 416 S C 1.497 175.887 174.600 -0.351 0.000 1.014 416 S CA 0.972 59.066 58.200 -0.176 0.000 0.965 416 S CB -0.126 62.996 63.200 -0.129 0.000 0.785 416 S HN 0.644 nan 8.310 nan 0.000 0.495 417 K N 0.179 120.334 120.400 -0.407 0.000 2.360 417 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 417 K C 0.308 176.399 176.600 -0.848 0.000 1.046 417 K CA 1.243 57.163 56.287 -0.613 0.000 0.945 417 K CB -0.305 31.803 32.500 -0.653 0.000 0.750 417 K HN 0.367 nan 8.250 nan 0.000 0.464 418 Y N 0.962 121.056 120.300 -0.344 0.000 2.681 418 Y HA 0.217 4.767 4.550 -0.000 0.000 0.267 418 Y C -0.414 175.441 175.900 -0.075 0.000 1.166 418 Y CA -0.934 57.049 58.100 -0.196 0.000 1.209 418 Y CB -0.390 37.995 38.460 -0.126 0.000 1.161 418 Y HN 0.158 nan 8.280 nan 0.000 0.534 419 H N -1.514 117.602 119.070 0.077 0.000 2.776 419 H HA -0.190 4.366 4.556 -0.000 0.000 0.300 419 H C 1.614 176.973 175.328 0.051 0.000 1.161 419 H CA 0.699 56.778 56.048 0.050 0.000 1.147 419 H CB -1.646 28.150 29.762 0.055 0.000 1.366 419 H HN 0.619 nan 8.280 nan 0.000 0.397 420 G N 0.391 109.248 108.800 0.094 0.000 2.422 420 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.301 420 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.301 420 G C 1.326 176.257 174.900 0.052 0.000 0.981 420 G CA 1.567 46.705 45.100 0.064 0.000 0.994 420 G HN 0.939 nan 8.290 nan 0.000 0.514 421 V N -1.918 118.044 119.914 0.081 0.000 2.594 421 V HA -0.136 3.984 4.120 -0.000 0.000 0.253 421 V C 2.624 178.630 176.094 -0.147 0.000 1.069 421 V CA 2.538 64.848 62.300 0.017 0.000 1.082 421 V CB -0.676 31.188 31.823 0.067 0.000 0.680 421 V HN 1.165 nan 8.190 nan 0.000 0.469 422 S N -0.042 115.455 115.700 -0.338 0.000 2.603 422 S HA 0.173 4.643 4.470 -0.000 0.000 0.229 422 S C 1.527 176.057 174.600 -0.117 0.000 0.972 422 S CA 0.981 58.861 58.200 -0.534 0.000 0.935 422 S CB -0.608 62.118 63.200 -0.790 0.000 0.769 422 S HN 0.639 nan 8.310 nan 0.000 0.536 423 L N 0.513 121.711 121.223 -0.042 0.000 2.607 423 L HA 0.383 4.723 4.340 -0.000 0.000 0.228 423 L C 0.410 177.303 176.870 0.040 0.000 1.123 423 L CA -0.165 54.684 54.840 0.015 0.000 0.890 423 L CB -0.175 41.893 42.059 0.014 0.000 1.103 423 L HN 0.259 nan 8.230 nan 0.000 0.468 424 L N 0.706 121.965 121.223 0.060 0.000 2.483 424 L HA -0.013 4.327 4.340 -0.000 0.000 0.276 424 L C 0.296 177.221 176.870 0.091 0.000 1.213 424 L CA 0.187 55.079 54.840 0.086 0.000 0.843 424 L CB 0.091 42.225 42.059 0.124 0.000 1.107 424 L HN 0.226 nan 8.230 nan 0.000 0.487 425 N N 3.741 122.466 118.700 0.041 0.000 2.442 425 N HA 0.172 4.912 4.740 -0.000 0.000 0.265 425 N C -2.268 173.210 175.510 -0.052 0.000 1.138 425 N CA -1.203 51.837 53.050 -0.016 0.000 0.956 425 N CB 0.433 38.911 38.487 -0.016 0.000 1.067 425 N HN 0.417 nan 8.380 nan 0.000 0.474 426 P HA 0.103 nan 4.420 nan 0.000 0.269 426 P C -2.572 174.688 177.300 -0.068 0.000 1.215 426 P CA -0.989 61.860 63.100 -0.418 0.000 0.780 426 P CB -0.054 31.006 31.700 -1.067 0.000 0.898 427 P HA 0.128 nan 4.420 nan 0.000 0.271 427 P C 0.618 178.043 177.300 0.209 0.000 1.218 427 P CA 0.079 63.260 63.100 0.136 0.000 0.780 427 P CB 1.065 32.897 31.700 0.220 0.000 0.901 428 E N -0.078 120.207 120.200 0.141 0.000 2.106 428 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 428 E C 0.676 177.402 176.600 0.211 0.000 0.984 428 E CA 1.121 57.608 56.400 0.144 0.000 0.806 428 E CB 0.113 29.861 29.700 0.080 0.000 0.750 428 E HN 0.461 nan 8.360 nan 0.000 0.458 429 T N -1.150 113.500 114.554 0.161 0.000 2.900 429 T HA 0.349 4.699 4.350 -0.000 0.000 0.303 429 T C -0.021 174.689 174.700 0.016 0.000 1.142 429 T CA -0.700 61.458 62.100 0.096 0.000 1.007 429 T CB 1.209 70.126 68.868 0.082 0.000 1.156 429 T HN -0.036 nan 8.240 nan 0.000 0.490 430 L N 2.529 123.658 121.223 -0.157 0.000 2.592 430 L HA 0.257 4.597 4.340 -0.000 0.000 0.227 430 L C 0.660 177.343 176.870 -0.311 0.000 1.127 430 L CA -0.115 54.508 54.840 -0.363 0.000 0.884 430 L CB -0.376 41.460 42.059 -0.372 0.000 1.065 430 L HN 0.709 nan 8.230 nan 0.000 0.457 431 N N 1.540 120.179 118.700 -0.102 0.000 2.702 431 N HA -0.198 4.542 4.740 -0.000 0.000 0.255 431 N C -0.017 175.444 175.510 -0.083 0.000 0.983 431 N CA 0.835 53.858 53.050 -0.046 0.000 0.768 431 N CB -1.202 37.301 38.487 0.026 0.000 0.918 431 N HN 0.345 nan 8.380 nan 0.000 0.540 432 L N 0.000 121.163 121.223 -0.100 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.778 54.840 -0.103 0.000 0.813 432 L CB 0.000 41.986 42.059 -0.122 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502