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 3ezq_1_K DATA FIRST_RESID 223 DATA SEQUENCE NLSDVDLSKY ITTIAGVMTL SQVKGFVRKN GVNEAKIDEI KNDNVQDTAE DATA SEQUENCE QKVQLLRNWH QLHGKKEAYD TLIKDLKKAN LCTLAEKIQT IILKDITSDS DATA SEQUENCE ENSNFRNEIQ SLVLE 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 223 N HA 0.000 nan 4.740 nan 0.000 0.220 223 N C 0.000 175.514 175.510 0.007 0.000 1.280 223 N CA 0.000 53.054 53.050 0.006 0.000 0.885 223 N CB 0.000 38.490 38.487 0.005 0.000 1.341 224 L N 1.795 123.023 121.223 0.008 0.000 2.700 224 L HA 0.256 4.596 4.340 -0.000 0.000 0.234 224 L C 1.948 178.825 176.870 0.011 0.000 1.156 224 L CA 0.444 55.290 54.840 0.009 0.000 0.946 224 L CB 0.068 42.132 42.059 0.009 0.000 1.216 224 L HN 0.263 nan 8.230 nan 0.000 0.493 225 S N 0.684 116.391 115.700 0.011 0.000 2.370 225 S HA -0.277 4.193 4.470 -0.000 0.000 0.226 225 S C 1.516 176.126 174.600 0.017 0.000 1.033 225 S CA 2.266 60.474 58.200 0.014 0.000 1.011 225 S CB 0.046 63.255 63.200 0.014 0.000 0.852 225 S HN 0.539 nan 8.310 nan 0.000 0.457 226 D N -0.574 119.835 120.400 0.016 0.000 2.234 226 D HA 0.023 4.663 4.640 -0.000 0.000 0.205 226 D C 1.815 178.125 176.300 0.016 0.000 0.962 226 D CA 0.789 54.798 54.000 0.016 0.000 0.855 226 D CB 0.078 40.887 40.800 0.014 0.000 0.951 226 D HN 0.314 nan 8.370 nan 0.000 0.500 227 V N 0.700 120.623 119.914 0.016 0.000 2.307 227 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 227 V C 1.725 177.834 176.094 0.025 0.000 1.045 227 V CA 1.747 64.057 62.300 0.017 0.000 1.024 227 V CB -0.394 31.438 31.823 0.014 0.000 0.651 227 V HN 0.234 nan 8.190 nan 0.000 0.449 228 D N -0.134 120.282 120.400 0.026 0.000 2.178 228 D HA -0.116 4.523 4.640 -0.000 0.000 0.202 228 D C 1.958 178.296 176.300 0.063 0.000 0.974 228 D CA 0.955 54.978 54.000 0.037 0.000 0.841 228 D CB -0.151 40.662 40.800 0.022 0.000 0.953 228 D HN 0.354 nan 8.370 nan 0.000 0.478 229 L N 0.468 121.720 121.223 0.048 0.000 2.093 229 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 229 L C 2.218 179.117 176.870 0.049 0.000 1.085 229 L CA 1.484 56.358 54.840 0.057 0.000 0.755 229 L CB -0.644 41.419 42.059 0.007 0.000 0.904 229 L HN -0.148 nan 8.230 nan 0.000 0.435 230 S N -0.859 114.857 115.700 0.026 0.000 2.368 230 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 230 S C 2.045 176.653 174.600 0.014 0.000 1.029 230 S CA 1.301 59.505 58.200 0.007 0.000 0.988 230 S CB -0.164 63.040 63.200 0.007 0.000 0.838 230 S HN 0.508 nan 8.310 nan 0.000 0.462 231 K N -0.382 120.043 120.400 0.041 0.000 2.063 231 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 231 K C 2.048 178.696 176.600 0.081 0.000 1.048 231 K CA 1.789 58.106 56.287 0.050 0.000 0.928 231 K CB -0.467 32.067 32.500 0.056 0.000 0.713 231 K HN 0.527 nan 8.250 nan 0.000 0.442 232 Y N 1.702 121.990 120.300 -0.020 0.000 2.114 232 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 232 Y C 1.871 177.762 175.900 -0.016 0.000 1.143 232 Y CA 1.240 59.329 58.100 -0.018 0.000 1.135 232 Y CB -0.484 37.957 38.460 -0.032 0.000 0.980 232 Y HN -0.058 nan 8.280 nan 0.000 0.499 233 I N -0.426 119.921 120.570 -0.373 0.000 2.361 233 I HA -0.317 3.853 4.170 -0.000 0.000 0.251 233 I C 2.147 178.131 176.117 -0.222 0.000 1.133 233 I CA 1.774 62.826 61.300 -0.413 0.000 1.413 233 I CB -0.502 37.366 38.000 -0.220 0.000 1.073 233 I HN 0.272 nan 8.210 nan 0.000 0.424 234 T N -0.073 114.409 114.554 -0.121 0.000 2.746 234 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 234 T C 1.881 176.535 174.700 -0.078 0.000 1.039 234 T CA 1.979 64.034 62.100 -0.074 0.000 1.142 234 T CB -0.302 68.545 68.868 -0.034 0.000 0.866 234 T HN 0.366 nan 8.240 nan 0.000 0.444 235 T N 2.489 116.999 114.554 -0.073 0.000 2.708 235 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 235 T C 1.924 176.573 174.700 -0.085 0.000 1.037 235 T CA 0.822 62.895 62.100 -0.045 0.000 1.146 235 T CB -0.270 68.612 68.868 0.022 0.000 0.865 235 T HN 0.197 nan 8.240 nan 0.000 0.435 236 I N 1.814 122.282 120.570 -0.170 0.000 2.226 236 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 236 I C 2.942 178.969 176.117 -0.150 0.000 1.100 236 I CA 0.992 62.183 61.300 -0.181 0.000 1.374 236 I CB -1.756 36.074 38.000 -0.284 0.000 1.057 236 I HN 0.180 nan 8.210 nan 0.000 0.413 237 A N 1.010 123.748 122.820 -0.136 0.000 1.978 237 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 237 A C 2.437 179.976 177.584 -0.076 0.000 1.170 237 A CA 1.864 53.843 52.037 -0.097 0.000 0.636 237 A CB -1.325 17.632 19.000 -0.072 0.000 0.810 237 A HN 0.456 nan 8.150 nan 0.000 0.448 238 G N -1.704 107.055 108.800 -0.067 0.000 2.598 238 G HA2 0.119 4.079 3.960 -0.000 0.000 0.215 238 G HA3 0.119 4.079 3.960 -0.000 0.000 0.215 238 G C 0.969 175.839 174.900 -0.050 0.000 1.131 238 G CA 1.036 46.107 45.100 -0.049 0.000 0.785 238 G HN 0.373 nan 8.290 nan 0.000 0.539 239 V N 0.451 120.326 119.914 -0.065 0.000 3.319 239 V HA 0.462 4.582 4.120 -0.000 0.000 0.317 239 V C 0.234 176.278 176.094 -0.082 0.000 1.411 239 V CA 0.271 62.531 62.300 -0.066 0.000 1.112 239 V CB -0.294 31.491 31.823 -0.063 0.000 1.031 239 V HN 0.248 nan 8.190 nan 0.000 0.448 240 M N 0.332 119.881 119.600 -0.086 0.000 2.550 240 M HA 0.417 4.897 4.480 -0.000 0.000 0.292 240 M C -0.039 176.222 176.300 -0.065 0.000 1.221 240 M CA -0.415 54.829 55.300 -0.093 0.000 0.873 240 M CB 2.487 35.008 32.600 -0.132 0.000 1.727 240 M HN 0.130 nan 8.290 nan 0.000 0.459 241 T N -1.053 113.468 114.554 -0.054 0.000 2.899 241 T HA 0.320 4.670 4.350 -0.000 0.000 0.284 241 T C 0.759 175.439 174.700 -0.033 0.000 1.004 241 T CA -0.859 61.218 62.100 -0.038 0.000 1.043 241 T CB 1.166 70.017 68.868 -0.029 0.000 1.013 241 T HN 0.634 nan 8.240 nan 0.000 0.518 242 L N 1.852 123.061 121.223 -0.023 0.000 2.043 242 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 242 L C 2.725 179.589 176.870 -0.010 0.000 1.075 242 L CA 2.660 57.491 54.840 -0.015 0.000 0.752 242 L CB -1.346 40.707 42.059 -0.010 0.000 0.891 242 L HN 0.982 nan 8.230 nan 0.000 0.432 243 S N -1.506 114.188 115.700 -0.010 0.000 2.387 243 S HA -0.260 4.210 4.470 -0.000 0.000 0.226 243 S C 2.041 176.638 174.600 -0.004 0.000 1.026 243 S CA 1.168 59.365 58.200 -0.005 0.000 0.972 243 S CB -0.601 62.596 63.200 -0.006 0.000 0.814 243 S HN 0.713 nan 8.310 nan 0.000 0.477 244 Q N 0.502 120.293 119.800 -0.014 0.000 2.050 244 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 244 Q C 2.097 178.095 176.000 -0.003 0.000 0.980 244 Q CA 2.054 57.846 55.803 -0.018 0.000 0.840 244 Q CB -0.320 28.391 28.738 -0.046 0.000 0.898 244 Q HN 0.531 nan 8.270 nan 0.000 0.424 245 V N 1.223 121.127 119.914 -0.016 0.000 2.343 245 V HA -0.270 3.849 4.120 -0.000 0.000 0.247 245 V C 2.240 178.358 176.094 0.041 0.000 1.051 245 V CA 2.137 64.439 62.300 0.004 0.000 1.036 245 V CB -0.497 31.315 31.823 -0.017 0.000 0.654 245 V HN 0.346 nan 8.190 nan 0.000 0.451 246 K N 0.166 120.578 120.400 0.020 0.000 2.032 246 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 246 K C 2.264 178.872 176.600 0.012 0.000 1.048 246 K CA 1.572 57.868 56.287 0.015 0.000 0.927 246 K CB -0.729 31.777 32.500 0.009 0.000 0.712 246 K HN 0.560 nan 8.250 nan 0.000 0.441 247 G N 0.952 109.765 108.800 0.022 0.000 2.421 247 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 247 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 247 G C 1.350 176.266 174.900 0.026 0.000 1.171 247 G CA 0.663 45.777 45.100 0.022 0.000 0.775 247 G HN 0.263 nan 8.290 nan 0.000 0.543 248 F N 2.097 121.978 119.950 -0.114 0.000 2.075 248 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 248 F C 2.775 178.466 175.800 -0.183 0.000 1.113 248 F CA 2.108 60.003 58.000 -0.175 0.000 1.218 248 F CB -0.586 38.252 39.000 -0.270 0.000 0.984 248 F HN 0.076 nan 8.300 nan 0.000 0.472 249 V N -0.719 119.006 119.914 -0.316 0.000 2.626 249 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 249 V C 2.471 178.472 176.094 -0.156 0.000 1.067 249 V CA 1.996 64.109 62.300 -0.311 0.000 1.081 249 V CB -1.214 30.591 31.823 -0.030 0.000 0.686 249 V HN 0.420 nan 8.190 nan 0.000 0.468 250 R N 0.656 121.095 120.500 -0.102 0.000 2.081 250 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 250 R C 2.441 178.700 176.300 -0.070 0.000 1.131 250 R CA 1.794 57.862 56.100 -0.053 0.000 0.960 250 R CB -0.205 30.078 30.300 -0.028 0.000 0.856 250 R HN 0.528 nan 8.270 nan 0.000 0.436 251 K N -0.256 120.071 120.400 -0.121 0.000 2.365 251 K HA -0.015 4.305 4.320 -0.000 0.000 0.199 251 K C 0.266 176.794 176.600 -0.120 0.000 1.045 251 K CA 0.716 56.938 56.287 -0.107 0.000 0.962 251 K CB 0.196 32.635 32.500 -0.101 0.000 0.759 251 K HN 0.199 nan 8.250 nan 0.000 0.469 252 N N -0.118 118.473 118.700 -0.182 0.000 2.598 252 N HA 0.100 4.840 4.740 -0.000 0.000 0.309 252 N C 0.032 175.665 175.510 0.204 0.000 1.645 252 N CA 0.366 53.386 53.050 -0.049 0.000 0.936 252 N CB 1.649 39.969 38.487 -0.277 0.000 1.323 252 N HN 0.275 nan 8.380 nan 0.000 0.497 253 G N -0.434 108.435 108.800 0.115 0.000 2.176 253 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.232 253 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.232 253 G C -0.110 174.835 174.900 0.074 0.000 0.986 253 G CA -0.268 44.896 45.100 0.106 0.000 0.643 253 G HN 0.221 nan 8.290 nan 0.000 0.522 254 V N 3.079 123.039 119.914 0.077 0.000 2.320 254 V HA 0.365 4.485 4.120 -0.000 0.000 0.265 254 V C 0.410 176.523 176.094 0.031 0.000 1.048 254 V CA -0.756 61.582 62.300 0.062 0.000 0.865 254 V CB 0.541 32.417 31.823 0.089 0.000 1.043 254 V HN 0.554 nan 8.190 nan 0.000 0.474 255 N N 3.167 121.880 118.700 0.022 0.000 2.479 255 N HA -0.005 4.735 4.740 -0.000 0.000 0.257 255 N C 0.909 176.427 175.510 0.013 0.000 1.232 255 N CA -0.426 52.631 53.050 0.013 0.000 0.920 255 N CB 0.711 39.203 38.487 0.008 0.000 1.105 255 N HN 0.539 nan 8.380 nan 0.000 0.444 256 E N 1.379 121.585 120.200 0.009 0.000 2.279 256 E HA -0.287 4.063 4.350 -0.000 0.000 0.205 256 E C 1.532 178.138 176.600 0.009 0.000 1.028 256 E CA 1.853 58.258 56.400 0.008 0.000 0.830 256 E CB -0.454 29.249 29.700 0.005 0.000 0.736 256 E HN 0.723 nan 8.360 nan 0.000 0.478 257 A N 0.441 123.267 122.820 0.009 0.000 1.834 257 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 257 A C 2.171 179.762 177.584 0.012 0.000 1.203 257 A CA 2.115 54.157 52.037 0.009 0.000 0.621 257 A CB -0.683 18.321 19.000 0.007 0.000 0.841 257 A HN 0.178 nan 8.150 nan 0.000 0.446 258 K N -0.174 120.235 120.400 0.016 0.000 2.152 258 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 258 K C 1.649 178.264 176.600 0.024 0.000 1.048 258 K CA 1.286 57.586 56.287 0.021 0.000 0.933 258 K CB -0.465 32.052 32.500 0.028 0.000 0.721 258 K HN 0.604 nan 8.250 nan 0.000 0.447 259 I N 0.619 121.202 120.570 0.022 0.000 2.179 259 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 259 I C 1.374 177.501 176.117 0.017 0.000 1.088 259 I CA 1.383 62.697 61.300 0.022 0.000 1.357 259 I CB -0.350 37.661 38.000 0.018 0.000 1.051 259 I HN 0.183 nan 8.210 nan 0.000 0.409 260 D N 0.558 120.966 120.400 0.013 0.000 2.117 260 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 260 D C 2.006 178.312 176.300 0.010 0.000 0.982 260 D CA 0.965 54.971 54.000 0.010 0.000 0.828 260 D CB -0.350 40.455 40.800 0.008 0.000 0.967 260 D HN 0.367 nan 8.370 nan 0.000 0.464 261 E N 0.511 120.718 120.200 0.012 0.000 2.097 261 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 261 E C 2.209 178.817 176.600 0.013 0.000 1.000 261 E CA 0.808 57.215 56.400 0.012 0.000 0.804 261 E CB -0.112 29.596 29.700 0.012 0.000 0.740 261 E HN 0.279 nan 8.360 nan 0.000 0.454 262 I N 0.724 121.304 120.570 0.017 0.000 2.286 262 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 262 I C 2.736 178.861 176.117 0.014 0.000 1.104 262 I CA 1.081 62.392 61.300 0.019 0.000 1.397 262 I CB -0.248 37.768 38.000 0.026 0.000 1.072 262 I HN 0.081 nan 8.210 nan 0.000 0.417 263 K N 1.127 121.535 120.400 0.013 0.000 2.103 263 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 263 K C 1.568 178.172 176.600 0.007 0.000 1.048 263 K CA 1.774 58.066 56.287 0.010 0.000 0.930 263 K CB 0.014 32.519 32.500 0.008 0.000 0.716 263 K HN 0.235 nan 8.250 nan 0.000 0.444 264 N N 0.813 119.518 118.700 0.008 0.000 2.422 264 N HA -0.042 4.698 4.740 -0.000 0.000 0.181 264 N C 0.285 175.799 175.510 0.006 0.000 1.080 264 N CA 0.804 53.857 53.050 0.006 0.000 0.893 264 N CB 0.214 38.704 38.487 0.006 0.000 0.973 264 N HN 0.261 nan 8.380 nan 0.000 0.456 265 D N -0.027 120.378 120.400 0.008 0.000 2.347 265 D HA 0.079 4.719 4.640 -0.000 0.000 0.213 265 D C -0.238 176.066 176.300 0.007 0.000 0.985 265 D CA 0.696 54.700 54.000 0.007 0.000 0.879 265 D CB 0.129 40.935 40.800 0.009 0.000 0.919 265 D HN 0.149 nan 8.370 nan 0.000 0.526 266 N N 0.150 118.854 118.700 0.006 0.000 2.711 266 N HA 0.064 4.804 4.740 -0.000 0.000 0.263 266 N C 0.464 175.977 175.510 0.004 0.000 1.667 266 N CA 0.057 53.109 53.050 0.005 0.000 0.785 266 N CB 1.789 40.280 38.487 0.006 0.000 1.231 266 N HN -0.113 nan 8.380 nan 0.000 0.503 267 V N 0.701 120.617 119.914 0.003 0.000 2.358 267 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 267 V C 2.596 178.691 176.094 0.001 0.000 1.047 267 V CA 1.671 63.972 62.300 0.002 0.000 1.035 267 V CB -0.197 31.627 31.823 0.002 0.000 0.658 267 V HN 0.508 nan 8.190 nan 0.000 0.452 268 Q N 0.071 119.872 119.800 0.001 0.000 2.137 268 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 268 Q C 0.741 176.741 176.000 -0.001 0.000 0.960 268 Q CA 1.101 56.904 55.803 -0.000 0.000 0.847 268 Q CB -0.400 28.338 28.738 -0.000 0.000 0.915 268 Q HN 0.509 nan 8.270 nan 0.000 0.448 269 D N 2.314 122.714 120.400 -0.000 0.000 2.524 269 D HA 0.060 4.700 4.640 -0.000 0.000 0.222 269 D C 0.755 177.054 176.300 -0.001 0.000 1.142 269 D CA 0.111 54.111 54.000 -0.001 0.000 0.973 269 D CB 0.902 41.702 40.800 -0.000 0.000 1.025 269 D HN 0.294 nan 8.370 nan 0.000 0.519 270 T N -0.206 114.346 114.554 -0.003 0.000 2.915 270 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 270 T C 1.850 176.546 174.700 -0.007 0.000 1.071 270 T CA 0.883 62.981 62.100 -0.004 0.000 1.132 270 T CB 0.108 68.972 68.868 -0.006 0.000 0.878 270 T HN 0.193 nan 8.240 nan 0.000 0.479 271 A N 1.740 124.555 122.820 -0.008 0.000 1.902 271 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 271 A C 2.308 179.886 177.584 -0.009 0.000 1.181 271 A CA 1.863 53.893 52.037 -0.012 0.000 0.623 271 A CB -0.834 18.159 19.000 -0.012 0.000 0.818 271 A HN 0.546 nan 8.150 nan 0.000 0.443 272 E N -0.015 120.183 120.200 -0.004 0.000 2.150 272 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 272 E C 2.080 178.682 176.600 0.004 0.000 0.985 272 E CA 1.428 57.828 56.400 -0.001 0.000 0.814 272 E CB -0.338 29.363 29.700 0.002 0.000 0.752 272 E HN 0.695 nan 8.360 nan 0.000 0.466 273 Q N 0.083 119.886 119.800 0.004 0.000 2.030 273 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 273 Q C 2.124 178.131 176.000 0.012 0.000 0.986 273 Q CA 1.893 57.701 55.803 0.009 0.000 0.843 273 Q CB -0.084 28.658 28.738 0.006 0.000 0.904 273 Q HN 0.185 nan 8.270 nan 0.000 0.420 274 K N -0.364 120.037 120.400 0.002 0.000 2.063 274 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 274 K C 2.050 178.652 176.600 0.004 0.000 1.048 274 K CA 1.429 57.714 56.287 -0.003 0.000 0.928 274 K CB -0.125 32.362 32.500 -0.021 0.000 0.713 274 K HN 0.032 nan 8.250 nan 0.000 0.442 275 V N 0.965 120.879 119.914 -0.001 0.000 2.307 275 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 275 V C 2.299 178.411 176.094 0.030 0.000 1.045 275 V CA 1.706 64.007 62.300 0.001 0.000 1.024 275 V CB -0.367 31.450 31.823 -0.009 0.000 0.651 275 V HN 0.297 nan 8.190 nan 0.000 0.449 276 Q N -0.427 119.392 119.800 0.032 0.000 2.061 276 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 276 Q C 2.139 178.185 176.000 0.076 0.000 0.984 276 Q CA 1.837 57.668 55.803 0.046 0.000 0.846 276 Q CB -0.359 28.400 28.738 0.035 0.000 0.902 276 Q HN 0.574 nan 8.270 nan 0.000 0.421 277 L N -0.440 120.826 121.223 0.072 0.000 2.012 277 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 277 L C 2.187 179.163 176.870 0.178 0.000 1.073 277 L CA 1.145 56.044 54.840 0.100 0.000 0.748 277 L CB -0.438 41.661 42.059 0.067 0.000 0.891 277 L HN 0.293 nan 8.230 nan 0.000 0.431 278 L N -1.047 120.277 121.223 0.169 0.000 2.093 278 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 278 L C 2.825 179.927 176.870 0.387 0.000 1.085 278 L CA 1.018 56.040 54.840 0.304 0.000 0.755 278 L CB -0.428 41.724 42.059 0.156 0.000 0.904 278 L HN 0.196 nan 8.230 nan 0.000 0.435 279 R N -0.156 120.467 120.500 0.206 0.000 2.083 279 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 279 R C 2.143 178.556 176.300 0.188 0.000 1.137 279 R CA 1.775 57.973 56.100 0.163 0.000 0.951 279 R CB -0.488 29.863 30.300 0.084 0.000 0.851 279 R HN 0.292 nan 8.270 nan 0.000 0.434 280 N N 0.296 119.099 118.700 0.171 0.000 2.104 280 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 280 N C 1.375 176.998 175.510 0.188 0.000 1.024 280 N CA 1.372 54.508 53.050 0.143 0.000 0.853 280 N CB -0.307 38.251 38.487 0.118 0.000 1.008 280 N HN 0.323 nan 8.380 nan 0.000 0.424 281 W N 0.814 122.172 121.300 0.097 0.000 2.358 281 W HA -0.127 4.533 4.660 -0.000 0.000 0.303 281 W C 2.415 179.044 176.519 0.183 0.000 1.208 281 W CA 1.713 59.132 57.345 0.124 0.000 1.274 281 W CB -0.876 28.654 29.460 0.116 0.000 1.138 281 W HN 0.231 nan 8.180 nan 0.000 0.515 282 H N 0.748 119.714 119.070 -0.173 0.000 2.421 282 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 282 H C 1.303 176.410 175.328 -0.369 0.000 1.087 282 H CA 1.817 57.531 56.048 -0.557 0.000 1.330 282 H CB -0.249 29.438 29.762 -0.126 0.000 1.388 282 H HN 0.423 nan 8.280 nan 0.000 0.526 283 Q N 0.172 119.904 119.800 -0.113 0.000 2.297 283 Q HA 0.133 4.473 4.340 -0.000 0.000 0.265 283 Q C 0.391 176.284 176.000 -0.179 0.000 0.904 283 Q CA 0.008 55.741 55.803 -0.116 0.000 0.969 283 Q CB 0.079 28.815 28.738 -0.003 0.000 1.115 283 Q HN 0.440 nan 8.270 nan 0.000 0.433 284 L N -0.358 120.691 121.223 -0.291 0.000 3.217 284 L HA 0.393 4.733 4.340 -0.000 0.000 0.288 284 L C -0.452 176.072 176.870 -0.576 0.000 1.202 284 L CA -0.213 54.409 54.840 -0.364 0.000 1.027 284 L CB 0.638 42.493 42.059 -0.341 0.000 1.427 284 L HN 0.338 nan 8.230 nan 0.000 0.600 285 H N -0.296 118.563 119.070 -0.352 0.000 2.954 285 H HA 0.330 4.886 4.556 -0.000 0.000 0.361 285 H C -0.229 174.929 175.328 -0.284 0.000 1.122 285 H CA -0.526 55.335 56.048 -0.312 0.000 1.217 285 H CB 2.366 31.881 29.762 -0.410 0.000 1.776 285 H HN 0.069 nan 8.280 nan 0.000 0.533 286 G N 1.816 110.600 108.800 -0.026 0.000 2.432 286 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.239 286 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.239 286 G C 0.871 175.737 174.900 -0.056 0.000 1.291 286 G CA -0.164 44.911 45.100 -0.042 0.000 0.863 286 G HN 0.545 nan 8.290 nan 0.000 0.560 287 K N 0.952 121.310 120.400 -0.070 0.000 2.015 287 K HA -0.203 4.117 4.320 -0.000 0.000 0.216 287 K C 2.454 179.104 176.600 0.083 0.000 1.052 287 K CA 2.035 58.272 56.287 -0.083 0.000 0.937 287 K CB -0.105 32.412 32.500 0.027 0.000 0.719 287 K HN 0.587 nan 8.250 nan 0.000 0.446 288 K N 0.584 121.084 120.400 0.166 0.000 2.152 288 K HA -0.250 4.070 4.320 -0.000 0.000 0.206 288 K C 2.052 178.756 176.600 0.174 0.000 1.048 288 K CA 1.791 58.206 56.287 0.213 0.000 0.933 288 K CB 0.027 32.603 32.500 0.127 0.000 0.721 288 K HN 0.075 nan 8.250 nan 0.000 0.447 289 E N 0.119 120.381 120.200 0.104 0.000 2.051 289 E HA -0.015 4.335 4.350 -0.000 0.000 0.189 289 E C 1.672 178.312 176.600 0.067 0.000 0.979 289 E CA 1.255 57.700 56.400 0.076 0.000 0.803 289 E CB -0.216 29.527 29.700 0.072 0.000 0.761 289 E HN 0.347 nan 8.360 nan 0.000 0.451 290 A N -0.099 122.720 122.820 -0.001 0.000 1.892 290 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 290 A C 2.081 179.828 177.584 0.270 0.000 1.188 290 A CA 1.776 53.846 52.037 0.056 0.000 0.631 290 A CB -1.120 17.719 19.000 -0.269 0.000 0.822 290 A HN 0.412 nan 8.150 nan 0.000 0.447 291 Y N 0.552 120.963 120.300 0.185 0.000 2.070 291 Y HA -0.212 4.338 4.550 -0.000 0.000 0.279 291 Y C 2.484 178.476 175.900 0.153 0.000 1.134 291 Y CA 1.673 59.875 58.100 0.170 0.000 1.113 291 Y CB -0.724 37.796 38.460 0.101 0.000 0.981 291 Y HN 0.326 nan 8.280 nan 0.000 0.487 292 D N -0.811 119.777 120.400 0.313 0.000 2.106 292 D HA -0.191 4.449 4.640 -0.000 0.000 0.191 292 D C 2.220 178.634 176.300 0.190 0.000 0.997 292 D CA 2.454 56.571 54.000 0.195 0.000 0.834 292 D CB -0.854 40.030 40.800 0.141 0.000 0.956 292 D HN 0.483 nan 8.370 nan 0.000 0.448 293 T N -0.237 114.455 114.554 0.231 0.000 2.708 293 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 293 T C 2.102 176.989 174.700 0.312 0.000 1.037 293 T CA 0.971 63.243 62.100 0.285 0.000 1.146 293 T CB -0.705 68.351 68.868 0.313 0.000 0.865 293 T HN 0.064 nan 8.240 nan 0.000 0.435 294 L N 0.994 122.391 121.223 0.290 0.000 2.017 294 L HA 0.166 4.506 4.340 -0.000 0.000 0.208 294 L C 2.426 179.253 176.870 -0.073 0.000 1.073 294 L CA 1.323 56.117 54.840 -0.077 0.000 0.745 294 L CB -0.728 41.371 42.059 0.065 0.000 0.894 294 L HN 0.308 nan 8.230 nan 0.000 0.432 295 I N -0.407 120.211 120.570 0.080 0.000 2.127 295 I HA -0.356 3.814 4.170 -0.000 0.000 0.241 295 I C 2.590 178.715 176.117 0.014 0.000 1.075 295 I CA 1.765 63.099 61.300 0.057 0.000 1.334 295 I CB -0.418 37.642 38.000 0.099 0.000 1.040 295 I HN 0.276 nan 8.210 nan 0.000 0.405 296 K N 0.514 120.938 120.400 0.041 0.000 2.103 296 K HA -0.278 4.042 4.320 -0.000 0.000 0.207 296 K C 1.991 178.590 176.600 -0.002 0.000 1.048 296 K CA 1.916 58.223 56.287 0.032 0.000 0.930 296 K CB -0.189 32.349 32.500 0.064 0.000 0.716 296 K HN 0.350 nan 8.250 nan 0.000 0.444 297 D N 0.501 120.877 120.400 -0.041 0.000 2.097 297 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 297 D C 1.992 178.205 176.300 -0.144 0.000 0.984 297 D CA 1.025 54.957 54.000 -0.114 0.000 0.826 297 D CB 0.089 40.687 40.800 -0.336 0.000 0.973 297 D HN 0.240 nan 8.370 nan 0.000 0.460 298 L N 0.596 121.719 121.223 -0.167 0.000 2.093 298 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 298 L C 2.827 179.656 176.870 -0.068 0.000 1.085 298 L CA 0.786 55.551 54.840 -0.126 0.000 0.755 298 L CB -0.427 41.563 42.059 -0.114 0.000 0.904 298 L HN 0.037 nan 8.230 nan 0.000 0.435 299 K N 0.953 121.327 120.400 -0.044 0.000 2.002 299 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 299 K C 2.101 178.687 176.600 -0.023 0.000 1.048 299 K CA 1.588 57.861 56.287 -0.023 0.000 0.930 299 K CB 0.042 32.538 32.500 -0.008 0.000 0.714 299 K HN 0.244 nan 8.250 nan 0.000 0.438 300 K N -0.008 120.378 120.400 -0.022 0.000 2.097 300 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 300 K C 2.203 178.789 176.600 -0.023 0.000 1.049 300 K CA 1.163 57.440 56.287 -0.016 0.000 0.933 300 K CB -0.134 32.362 32.500 -0.007 0.000 0.717 300 K HN 0.196 nan 8.250 nan 0.000 0.442 301 A N 2.180 124.976 122.820 -0.039 0.000 1.877 301 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 301 A C 1.859 179.422 177.584 -0.035 0.000 1.186 301 A CA 1.552 53.564 52.037 -0.042 0.000 0.620 301 A CB -0.482 18.480 19.000 -0.063 0.000 0.822 301 A HN 0.217 nan 8.150 nan 0.000 0.443 302 N N 0.267 118.945 118.700 -0.037 0.000 2.069 302 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 302 N C 1.700 177.197 175.510 -0.021 0.000 1.031 302 N CA 1.454 54.487 53.050 -0.029 0.000 0.852 302 N CB -0.542 37.928 38.487 -0.028 0.000 1.018 302 N HN 0.502 nan 8.380 nan 0.000 0.423 303 L N 0.274 121.487 121.223 -0.017 0.000 2.046 303 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 303 L C 2.440 179.304 176.870 -0.009 0.000 1.077 303 L CA 0.844 55.678 54.840 -0.010 0.000 0.747 303 L CB -0.384 41.671 42.059 -0.007 0.000 0.896 303 L HN 0.227 nan 8.230 nan 0.000 0.432 304 C N -0.808 118.485 119.300 -0.011 0.000 2.429 304 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 304 C C 2.908 177.892 174.990 -0.010 0.000 1.262 304 C CA 1.391 60.404 59.018 -0.009 0.000 1.733 304 C CB -0.883 26.850 27.740 -0.011 0.000 2.010 304 C HN 0.525 nan 8.230 nan 0.000 0.483 305 T N 1.178 115.723 114.554 -0.015 0.000 2.857 305 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 305 T C 1.751 176.443 174.700 -0.014 0.000 1.048 305 T CA 0.945 63.036 62.100 -0.016 0.000 1.139 305 T CB -0.244 68.612 68.868 -0.021 0.000 0.874 305 T HN 0.437 nan 8.240 nan 0.000 0.455 306 L N 0.872 122.086 121.223 -0.014 0.000 2.012 306 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 306 L C 3.019 179.886 176.870 -0.004 0.000 1.073 306 L CA 1.387 56.219 54.840 -0.013 0.000 0.748 306 L CB -0.629 41.422 42.059 -0.013 0.000 0.891 306 L HN 0.247 nan 8.230 nan 0.000 0.431 307 A N -0.273 122.546 122.820 -0.000 0.000 1.908 307 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 307 A C 2.133 179.722 177.584 0.008 0.000 1.181 307 A CA 1.984 54.025 52.037 0.007 0.000 0.627 307 A CB -0.457 18.546 19.000 0.005 0.000 0.818 307 A HN 0.497 nan 8.150 nan 0.000 0.445 308 E N -0.475 119.727 120.200 0.003 0.000 2.072 308 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 308 E C 2.117 178.720 176.600 0.005 0.000 0.982 308 E CA 1.218 57.621 56.400 0.004 0.000 0.803 308 E CB -0.099 29.601 29.700 -0.001 0.000 0.755 308 E HN 0.567 nan 8.360 nan 0.000 0.453 309 K N 0.449 120.849 120.400 -0.001 0.000 2.057 309 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 309 K C 2.126 178.727 176.600 0.003 0.000 1.050 309 K CA 0.911 57.195 56.287 -0.005 0.000 0.935 309 K CB -0.033 32.456 32.500 -0.018 0.000 0.715 309 K HN 0.087 nan 8.250 nan 0.000 0.439 310 I N 1.162 121.737 120.570 0.008 0.000 2.315 310 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 310 I C 2.749 178.906 176.117 0.067 0.000 1.117 310 I CA 1.093 62.412 61.300 0.033 0.000 1.404 310 I CB -0.165 37.856 38.000 0.035 0.000 1.071 310 I HN 0.247 nan 8.210 nan 0.000 0.419 311 Q N 0.528 120.356 119.800 0.046 0.000 2.096 311 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 311 Q C 2.058 178.087 176.000 0.047 0.000 0.982 311 Q CA 2.371 58.202 55.803 0.046 0.000 0.850 311 Q CB -0.042 28.712 28.738 0.028 0.000 0.901 311 Q HN 0.418 nan 8.270 nan 0.000 0.422 312 T N 0.784 115.360 114.554 0.037 0.000 2.777 312 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 312 T C 1.745 176.477 174.700 0.053 0.000 1.040 312 T CA 1.349 63.469 62.100 0.035 0.000 1.141 312 T CB -0.169 68.711 68.868 0.020 0.000 0.868 312 T HN 0.257 nan 8.240 nan 0.000 0.444 313 I N 0.710 121.322 120.570 0.071 0.000 2.127 313 I HA -0.152 4.018 4.170 -0.000 0.000 0.241 313 I C 2.255 178.475 176.117 0.172 0.000 1.075 313 I CA 1.350 62.721 61.300 0.118 0.000 1.334 313 I CB -0.368 37.701 38.000 0.115 0.000 1.040 313 I HN 0.213 nan 8.210 nan 0.000 0.405 314 I N 0.188 120.868 120.570 0.185 0.000 2.163 314 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 314 I C 2.452 178.598 176.117 0.049 0.000 1.085 314 I CA 1.623 62.995 61.300 0.120 0.000 1.347 314 I CB -0.392 37.663 38.000 0.091 0.000 1.044 314 I HN 0.213 nan 8.210 nan 0.000 0.408 315 L N 0.556 121.805 121.223 0.044 0.000 2.083 315 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 315 L C 2.628 179.513 176.870 0.024 0.000 1.083 315 L CA 1.424 56.279 54.840 0.024 0.000 0.752 315 L CB -0.570 41.502 42.059 0.021 0.000 0.899 315 L HN 0.228 nan 8.230 nan 0.000 0.433 316 K N 0.209 120.632 120.400 0.038 0.000 2.002 316 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 316 K C 1.689 178.308 176.600 0.032 0.000 1.048 316 K CA 1.993 58.301 56.287 0.035 0.000 0.930 316 K CB -0.013 32.513 32.500 0.044 0.000 0.714 316 K HN 0.204 nan 8.250 nan 0.000 0.438 317 D N 0.568 120.996 120.400 0.046 0.000 2.178 317 D HA -0.137 4.503 4.640 -0.000 0.000 0.202 317 D C 1.766 178.060 176.300 -0.010 0.000 0.974 317 D CA 0.848 54.863 54.000 0.026 0.000 0.841 317 D CB -0.031 40.791 40.800 0.037 0.000 0.953 317 D HN 0.310 nan 8.370 nan 0.000 0.478 318 I N -0.183 120.377 120.570 -0.016 0.000 3.291 318 I HA -0.120 4.049 4.170 -0.000 0.000 0.279 318 I C 1.423 177.529 176.117 -0.017 0.000 1.294 318 I CA 0.930 62.212 61.300 -0.030 0.000 1.428 318 I CB 0.367 38.347 38.000 -0.032 0.000 1.070 318 I HN -0.135 nan 8.210 nan 0.000 0.478 319 T N -1.293 113.257 114.554 -0.007 0.000 3.040 319 T HA 0.142 4.492 4.350 -0.000 0.000 0.266 319 T C 0.558 175.258 174.700 -0.001 0.000 1.005 319 T CA 0.045 62.143 62.100 -0.003 0.000 0.906 319 T CB 0.051 68.920 68.868 0.001 0.000 1.082 319 T HN 0.286 nan 8.240 nan 0.000 0.531 320 S N 0.225 115.925 115.700 0.000 0.000 2.610 320 S HA 0.255 4.725 4.470 -0.000 0.000 0.273 320 S C 0.599 175.198 174.600 -0.002 0.000 1.274 320 S CA -0.493 57.708 58.200 0.003 0.000 1.023 320 S CB 0.862 64.067 63.200 0.008 0.000 0.962 320 S HN 0.212 nan 8.310 nan 0.000 0.523 321 D N 1.884 122.283 120.400 -0.000 0.000 2.366 321 D HA 0.152 4.792 4.640 -0.000 0.000 0.205 321 D C 0.439 176.739 176.300 -0.001 0.000 1.022 321 D CA 0.331 54.330 54.000 -0.002 0.000 0.868 321 D CB 0.242 41.041 40.800 -0.002 0.000 0.953 321 D HN 0.426 nan 8.370 nan 0.000 0.514 322 S N 0.780 116.482 115.700 0.003 0.000 2.624 322 S HA 0.105 4.575 4.470 -0.000 0.000 0.263 322 S C 0.340 174.944 174.600 0.006 0.000 1.287 322 S CA -0.463 57.740 58.200 0.005 0.000 0.990 322 S CB 1.638 64.843 63.200 0.008 0.000 0.950 322 S HN 0.065 nan 8.310 nan 0.000 0.561 323 E N 0.660 120.864 120.200 0.008 0.000 2.398 323 E HA 0.038 4.388 4.350 -0.000 0.000 0.263 323 E C -0.891 175.721 176.600 0.021 0.000 1.046 323 E CA 0.357 56.764 56.400 0.011 0.000 0.908 323 E CB 0.149 29.856 29.700 0.011 0.000 0.963 323 E HN 0.511 nan 8.360 nan 0.000 0.431 324 N N 2.270 120.988 118.700 0.030 0.000 2.757 324 N HA 0.143 4.883 4.740 -0.000 0.000 0.296 324 N C -0.502 175.057 175.510 0.082 0.000 1.874 324 N CA -0.143 52.942 53.050 0.058 0.000 0.885 324 N CB 1.036 39.568 38.487 0.074 0.000 1.242 324 N HN 0.261 nan 8.380 nan 0.000 0.488 325 S N 0.111 115.846 115.700 0.058 0.000 2.528 325 S HA -0.093 4.377 4.470 -0.000 0.000 0.244 325 S C 1.381 176.024 174.600 0.072 0.000 0.982 325 S CA 0.824 59.060 58.200 0.060 0.000 0.953 325 S CB -0.088 63.134 63.200 0.037 0.000 0.754 325 S HN 0.493 nan 8.310 nan 0.000 0.529 326 N N 0.462 119.208 118.700 0.078 0.000 2.353 326 N HA 0.199 4.939 4.740 -0.000 0.000 0.185 326 N C 1.013 176.561 175.510 0.063 0.000 1.098 326 N CA -0.059 53.024 53.050 0.054 0.000 0.872 326 N CB -0.330 38.175 38.487 0.030 0.000 0.970 326 N HN 0.403 nan 8.380 nan 0.000 0.467 327 F N 2.323 122.272 119.950 -0.002 0.000 2.065 327 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 327 F C 2.449 178.248 175.800 -0.002 0.000 1.112 327 F CA 1.620 59.619 58.000 -0.002 0.000 1.212 327 F CB 0.002 39.001 39.000 -0.002 0.000 0.975 327 F HN -0.050 nan 8.300 nan 0.000 0.476 328 R N 0.494 121.041 120.500 0.078 0.000 2.083 328 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 328 R C 2.068 178.291 176.300 -0.128 0.000 1.137 328 R CA 1.949 58.034 56.100 -0.025 0.000 0.951 328 R CB -0.583 29.762 30.300 0.076 0.000 0.851 328 R HN 0.353 nan 8.270 nan 0.000 0.434 329 N N 0.794 119.447 118.700 -0.079 0.000 2.120 329 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 329 N C 1.615 177.051 175.510 -0.124 0.000 1.024 329 N CA 1.525 54.530 53.050 -0.076 0.000 0.852 329 N CB -0.212 38.251 38.487 -0.040 0.000 1.003 329 N HN 0.412 nan 8.380 nan 0.000 0.424 330 E N 0.665 120.759 120.200 -0.177 0.000 2.038 330 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 330 E C 2.016 178.462 176.600 -0.256 0.000 1.000 330 E CA 0.725 57.004 56.400 -0.202 0.000 0.803 330 E CB -0.017 29.553 29.700 -0.216 0.000 0.750 330 E HN 0.185 nan 8.360 nan 0.000 0.448 331 I N 1.194 121.508 120.570 -0.427 0.000 2.208 331 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 331 I C 2.329 178.336 176.117 -0.184 0.000 1.097 331 I CA 1.600 62.691 61.300 -0.349 0.000 1.363 331 I CB -1.103 36.620 38.000 -0.462 0.000 1.051 331 I HN 0.232 nan 8.210 nan 0.000 0.413 332 Q N 0.392 120.102 119.800 -0.151 0.000 2.124 332 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 332 Q C 2.319 178.276 176.000 -0.072 0.000 0.977 332 Q CA 2.179 57.930 55.803 -0.087 0.000 0.850 332 Q CB -0.041 28.659 28.738 -0.063 0.000 0.901 332 Q HN 0.583 nan 8.270 nan 0.000 0.429 333 S N 0.742 116.395 115.700 -0.079 0.000 2.399 333 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 333 S C 1.847 176.413 174.600 -0.056 0.000 1.022 333 S CA 0.780 58.944 58.200 -0.060 0.000 0.983 333 S CB -0.313 62.853 63.200 -0.057 0.000 0.803 333 S HN 0.287 nan 8.310 nan 0.000 0.480 334 L N 0.636 121.816 121.223 -0.071 0.000 2.275 334 L HA 0.100 4.440 4.340 -0.000 0.000 0.215 334 L C 1.790 178.633 176.870 -0.045 0.000 1.119 334 L CA 0.656 55.461 54.840 -0.059 0.000 0.790 334 L CB -0.152 41.865 42.059 -0.070 0.000 0.919 334 L HN 0.251 nan 8.230 nan 0.000 0.443 335 V N -0.016 119.870 119.914 -0.045 0.000 3.159 335 V HA 0.190 4.310 4.120 -0.000 0.000 0.333 335 V C 0.444 176.522 176.094 -0.027 0.000 1.424 335 V CA -0.414 61.865 62.300 -0.034 0.000 1.125 335 V CB 0.761 32.563 31.823 -0.034 0.000 1.075 335 V HN 0.130 nan 8.190 nan 0.000 0.482 336 L N 2.154 123.360 121.223 -0.029 0.000 2.559 336 L HA 0.270 4.610 4.340 -0.000 0.000 0.274 336 L C 0.117 176.977 176.870 -0.016 0.000 1.205 336 L CA 1.321 56.148 54.840 -0.023 0.000 0.907 336 L CB 0.319 42.364 42.059 -0.024 0.000 1.153 336 L HN 0.567 nan 8.230 nan 0.000 0.490 337 E N 0.000 120.192 120.200 -0.013 0.000 2.725 337 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 337 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 337 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 337 E HN 0.000 nan 8.360 nan 0.000 0.440