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_C 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 0.000 175.516 175.510 0.009 0.000 1.280 223 N CA 0.000 53.054 53.050 0.008 0.000 0.885 223 N CB 0.000 38.491 38.487 0.006 0.000 1.341 224 L N 1.250 122.479 121.223 0.010 0.000 2.700 224 L HA 0.382 4.722 4.340 0.000 0.000 0.234 224 L C 1.260 178.139 176.870 0.015 0.000 1.156 224 L CA 0.173 55.021 54.840 0.012 0.000 0.946 224 L CB 0.112 42.178 42.059 0.011 0.000 1.216 224 L HN 0.078 nan 8.230 nan 0.000 0.493 225 S N 0.706 116.415 115.700 0.015 0.000 2.365 225 S HA -0.254 4.217 4.470 0.000 0.000 0.225 225 S C 1.541 176.157 174.600 0.027 0.000 1.039 225 S CA 2.125 60.337 58.200 0.020 0.000 1.033 225 S CB -0.081 63.131 63.200 0.020 0.000 0.887 225 S HN 0.506 nan 8.310 nan 0.000 0.447 226 D N 0.205 120.621 120.400 0.025 0.000 2.234 226 D HA -0.017 4.623 4.640 0.000 0.000 0.205 226 D C 1.730 178.046 176.300 0.027 0.000 0.962 226 D CA 0.445 54.462 54.000 0.029 0.000 0.855 226 D CB 0.091 40.906 40.800 0.024 0.000 0.951 226 D HN 0.151 nan 8.370 nan 0.000 0.500 227 V N 0.710 120.638 119.914 0.023 0.000 2.307 227 V HA -0.179 3.941 4.120 0.000 0.000 0.245 227 V C 1.728 177.840 176.094 0.030 0.000 1.045 227 V CA 1.791 64.105 62.300 0.022 0.000 1.024 227 V CB -0.440 31.394 31.823 0.018 0.000 0.651 227 V HN 0.218 nan 8.190 nan 0.000 0.449 228 D N -0.090 120.328 120.400 0.031 0.000 2.178 228 D HA -0.119 4.521 4.640 0.000 0.000 0.202 228 D C 1.929 178.270 176.300 0.068 0.000 0.974 228 D CA 0.942 54.965 54.000 0.040 0.000 0.841 228 D CB -0.200 40.613 40.800 0.022 0.000 0.953 228 D HN 0.357 nan 8.370 nan 0.000 0.478 229 L N 0.376 121.635 121.223 0.061 0.000 2.093 229 L HA -0.071 4.269 4.340 0.000 0.000 0.208 229 L C 2.184 179.097 176.870 0.071 0.000 1.085 229 L CA 1.434 56.324 54.840 0.083 0.000 0.755 229 L CB -0.630 41.461 42.059 0.054 0.000 0.904 229 L HN -0.122 nan 8.230 nan 0.000 0.435 230 S N -0.827 114.899 115.700 0.042 0.000 2.368 230 S HA -0.183 4.287 4.470 0.000 0.000 0.224 230 S C 2.069 176.681 174.600 0.020 0.000 1.029 230 S CA 1.312 59.523 58.200 0.019 0.000 0.988 230 S CB -0.176 63.034 63.200 0.017 0.000 0.838 230 S HN 0.524 nan 8.310 nan 0.000 0.462 231 K N -0.393 120.034 120.400 0.044 0.000 2.032 231 K HA -0.152 4.168 4.320 0.000 0.000 0.209 231 K C 2.063 178.710 176.600 0.078 0.000 1.048 231 K CA 1.802 58.119 56.287 0.049 0.000 0.927 231 K CB -0.486 32.046 32.500 0.053 0.000 0.712 231 K HN 0.544 nan 8.250 nan 0.000 0.441 232 Y N 1.688 121.971 120.300 -0.028 0.000 2.089 232 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 232 Y C 1.878 177.757 175.900 -0.035 0.000 1.139 232 Y CA 1.307 59.387 58.100 -0.034 0.000 1.123 232 Y CB -0.532 37.895 38.460 -0.056 0.000 0.980 232 Y HN -0.071 nan 8.280 nan 0.000 0.493 233 I N -0.238 120.111 120.570 -0.368 0.000 2.361 233 I HA -0.321 3.849 4.170 0.000 0.000 0.251 233 I C 2.185 178.169 176.117 -0.221 0.000 1.133 233 I CA 1.843 62.893 61.300 -0.417 0.000 1.413 233 I CB -0.513 37.358 38.000 -0.215 0.000 1.073 233 I HN 0.274 nan 8.210 nan 0.000 0.424 234 T N -0.301 114.182 114.554 -0.119 0.000 2.746 234 T HA -0.167 4.183 4.350 0.000 0.000 0.267 234 T C 1.909 176.561 174.700 -0.079 0.000 1.039 234 T CA 1.947 64.003 62.100 -0.074 0.000 1.142 234 T CB -0.344 68.503 68.868 -0.035 0.000 0.866 234 T HN 0.358 nan 8.240 nan 0.000 0.444 235 T N 2.543 117.053 114.554 -0.074 0.000 2.684 235 T HA -0.051 4.299 4.350 0.000 0.000 0.267 235 T C 1.937 176.583 174.700 -0.090 0.000 1.036 235 T CA 0.834 62.904 62.100 -0.050 0.000 1.148 235 T CB -0.288 68.587 68.868 0.012 0.000 0.863 235 T HN 0.194 nan 8.240 nan 0.000 0.436 236 I N 1.789 122.254 120.570 -0.174 0.000 2.179 236 I HA -0.113 4.057 4.170 0.000 0.000 0.242 236 I C 2.959 178.982 176.117 -0.157 0.000 1.088 236 I CA 1.123 62.309 61.300 -0.189 0.000 1.357 236 I CB -1.743 36.077 38.000 -0.300 0.000 1.051 236 I HN 0.184 nan 8.210 nan 0.000 0.409 237 A N 1.000 123.735 122.820 -0.143 0.000 1.948 237 A HA -0.144 4.176 4.320 0.000 0.000 0.220 237 A C 2.435 179.971 177.584 -0.080 0.000 1.177 237 A CA 1.933 53.908 52.037 -0.102 0.000 0.636 237 A CB -1.335 17.619 19.000 -0.077 0.000 0.815 237 A HN 0.464 nan 8.150 nan 0.000 0.449 238 G N -0.831 107.927 108.800 -0.071 0.000 2.598 238 G HA2 0.097 4.057 3.960 0.000 0.000 0.215 238 G HA3 0.097 4.057 3.960 0.000 0.000 0.215 238 G C 1.099 175.966 174.900 -0.054 0.000 1.131 238 G CA 1.240 46.308 45.100 -0.052 0.000 0.785 238 G HN 1.160 nan 8.290 nan 0.000 0.539 239 V N -2.916 116.956 119.914 -0.070 0.000 3.214 239 V HA 0.617 4.737 4.120 0.000 0.000 0.330 239 V C 0.185 176.227 176.094 -0.087 0.000 1.403 239 V CA -0.386 61.872 62.300 -0.069 0.000 1.143 239 V CB -0.595 31.189 31.823 -0.067 0.000 1.098 239 V HN 0.146 nan 8.190 nan 0.000 0.463 240 M N 1.496 121.042 119.600 -0.091 0.000 2.550 240 M HA 0.546 5.026 4.480 0.000 0.000 0.292 240 M C -0.027 176.231 176.300 -0.070 0.000 1.221 240 M CA -0.387 54.854 55.300 -0.099 0.000 0.873 240 M CB 2.647 35.162 32.600 -0.141 0.000 1.727 240 M HN 0.287 nan 8.290 nan 0.000 0.459 241 T N -1.104 113.415 114.554 -0.058 0.000 2.874 241 T HA 0.340 4.690 4.350 0.000 0.000 0.281 241 T C 0.753 175.432 174.700 -0.035 0.000 0.994 241 T CA -0.848 61.228 62.100 -0.040 0.000 1.015 241 T CB 1.237 70.086 68.868 -0.031 0.000 1.028 241 T HN 0.630 nan 8.240 nan 0.000 0.523 242 L N 1.879 123.087 121.223 -0.025 0.000 2.042 242 L HA -0.092 4.248 4.340 0.000 0.000 0.210 242 L C 2.785 179.648 176.870 -0.011 0.000 1.076 242 L CA 2.591 57.421 54.840 -0.016 0.000 0.749 242 L CB -1.039 41.013 42.059 -0.011 0.000 0.893 242 L HN 0.972 nan 8.230 nan 0.000 0.432 243 S N -1.705 113.989 115.700 -0.011 0.000 2.387 243 S HA -0.268 4.202 4.470 0.000 0.000 0.226 243 S C 1.977 176.575 174.600 -0.004 0.000 1.026 243 S CA 1.071 59.268 58.200 -0.005 0.000 0.972 243 S CB -0.711 62.485 63.200 -0.006 0.000 0.814 243 S HN 0.677 nan 8.310 nan 0.000 0.477 244 Q N 0.956 120.747 119.800 -0.015 0.000 2.084 244 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 244 Q C 2.096 178.092 176.000 -0.008 0.000 0.978 244 Q CA 1.922 57.713 55.803 -0.021 0.000 0.844 244 Q CB -0.343 28.366 28.738 -0.049 0.000 0.898 244 Q HN 0.510 nan 8.270 nan 0.000 0.426 245 V N 1.414 121.315 119.914 -0.021 0.000 2.343 245 V HA -0.260 3.860 4.120 0.000 0.000 0.247 245 V C 2.303 178.425 176.094 0.047 0.000 1.051 245 V CA 1.993 64.294 62.300 0.001 0.000 1.036 245 V CB -0.526 31.286 31.823 -0.019 0.000 0.654 245 V HN 0.337 nan 8.190 nan 0.000 0.451 246 K N 0.267 120.682 120.400 0.024 0.000 2.063 246 K HA -0.140 4.180 4.320 0.000 0.000 0.208 246 K C 2.287 178.900 176.600 0.022 0.000 1.048 246 K CA 1.583 57.883 56.287 0.022 0.000 0.928 246 K CB -0.752 31.756 32.500 0.012 0.000 0.713 246 K HN 0.560 nan 8.250 nan 0.000 0.442 247 G N 1.284 110.102 108.800 0.030 0.000 2.446 247 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 247 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 247 G C 1.376 176.303 174.900 0.044 0.000 1.168 247 G CA 0.639 45.758 45.100 0.032 0.000 0.771 247 G HN 0.245 nan 8.290 nan 0.000 0.551 248 F N 1.963 121.850 119.950 -0.105 0.000 2.051 248 F HA -0.158 4.369 4.527 0.000 0.000 0.296 248 F C 2.790 178.491 175.800 -0.164 0.000 1.122 248 F CA 2.168 60.071 58.000 -0.163 0.000 1.201 248 F CB -0.660 38.183 39.000 -0.262 0.000 0.978 248 F HN 0.091 nan 8.300 nan 0.000 0.472 249 V N -0.449 119.318 119.914 -0.245 0.000 2.626 249 V HA -0.165 3.955 4.120 0.000 0.000 0.252 249 V C 2.414 178.434 176.094 -0.124 0.000 1.067 249 V CA 1.794 63.936 62.300 -0.263 0.000 1.081 249 V CB -0.920 30.898 31.823 -0.007 0.000 0.686 249 V HN 0.378 nan 8.190 nan 0.000 0.468 250 R N 0.501 120.954 120.500 -0.077 0.000 2.081 250 R HA -0.088 4.252 4.340 0.000 0.000 0.235 250 R C 2.495 178.763 176.300 -0.053 0.000 1.131 250 R CA 1.978 58.054 56.100 -0.039 0.000 0.960 250 R CB -0.326 29.963 30.300 -0.018 0.000 0.856 250 R HN 0.525 nan 8.270 nan 0.000 0.436 251 K N -0.002 120.340 120.400 -0.097 0.000 2.283 251 K HA -0.022 4.298 4.320 0.000 0.000 0.202 251 K C 0.407 176.953 176.600 -0.090 0.000 1.048 251 K CA 0.723 56.959 56.287 -0.086 0.000 0.948 251 K CB 0.171 32.621 32.500 -0.083 0.000 0.742 251 K HN 0.178 nan 8.250 nan 0.000 0.458 252 N N -0.171 118.449 118.700 -0.133 0.000 2.598 252 N HA 0.103 4.843 4.740 0.000 0.000 0.309 252 N C 0.037 175.686 175.510 0.231 0.000 1.645 252 N CA 0.378 53.448 53.050 0.033 0.000 0.936 252 N CB 1.647 40.074 38.487 -0.101 0.000 1.323 252 N HN 0.264 nan 8.380 nan 0.000 0.497 253 G N -0.416 108.447 108.800 0.104 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 -0.135 174.782 174.900 0.028 0.000 0.986 253 G CA -0.266 44.871 45.100 0.061 0.000 0.643 253 G HN 0.219 nan 8.290 nan 0.000 0.522 254 V N 3.120 123.063 119.914 0.049 0.000 2.304 254 V HA 0.374 4.494 4.120 0.000 0.000 0.269 254 V C 0.434 176.540 176.094 0.019 0.000 1.036 254 V CA -0.801 61.523 62.300 0.039 0.000 0.840 254 V CB 0.640 32.506 31.823 0.072 0.000 1.036 254 V HN 0.566 nan 8.190 nan 0.000 0.466 255 N N 3.433 122.139 118.700 0.010 0.000 2.492 255 N HA 0.019 4.759 4.740 0.000 0.000 0.260 255 N C 0.742 176.257 175.510 0.008 0.000 1.215 255 N CA -0.375 52.679 53.050 0.006 0.000 0.923 255 N CB 0.790 39.278 38.487 0.002 0.000 1.092 255 N HN 0.505 nan 8.380 nan 0.000 0.448 256 E N 0.949 121.152 120.200 0.006 0.000 2.279 256 E HA -0.280 4.070 4.350 0.000 0.000 0.205 256 E C 1.631 178.234 176.600 0.006 0.000 1.028 256 E CA 2.227 58.631 56.400 0.006 0.000 0.830 256 E CB -0.341 29.361 29.700 0.004 0.000 0.736 256 E HN 0.752 nan 8.360 nan 0.000 0.478 257 A N 1.267 124.090 122.820 0.005 0.000 1.834 257 A HA -0.293 4.027 4.320 0.000 0.000 0.216 257 A C 1.922 179.511 177.584 0.007 0.000 1.203 257 A CA 1.967 54.006 52.037 0.005 0.000 0.621 257 A CB -0.469 18.533 19.000 0.002 0.000 0.841 257 A HN 0.142 nan 8.150 nan 0.000 0.446 258 K N -0.477 119.928 120.400 0.009 0.000 2.152 258 K HA -0.096 4.224 4.320 0.000 0.000 0.206 258 K C 1.836 178.446 176.600 0.018 0.000 1.048 258 K CA 1.460 57.755 56.287 0.014 0.000 0.933 258 K CB -0.437 32.074 32.500 0.017 0.000 0.721 258 K HN 0.590 nan 8.250 nan 0.000 0.447 259 I N 1.394 121.974 120.570 0.018 0.000 2.202 259 I HA -0.270 3.900 4.170 0.000 0.000 0.242 259 I C 1.717 177.842 176.117 0.014 0.000 1.091 259 I CA 1.247 62.558 61.300 0.019 0.000 1.368 259 I CB -0.347 37.663 38.000 0.016 0.000 1.058 259 I HN 0.124 nan 8.210 nan 0.000 0.410 260 D N 0.596 121.002 120.400 0.010 0.000 2.117 260 D HA -0.205 4.435 4.640 0.000 0.000 0.198 260 D C 2.004 178.309 176.300 0.008 0.000 0.982 260 D CA 1.061 55.066 54.000 0.008 0.000 0.828 260 D CB -0.267 40.537 40.800 0.006 0.000 0.967 260 D HN 0.372 nan 8.370 nan 0.000 0.464 261 E N 0.266 120.471 120.200 0.009 0.000 2.097 261 E HA -0.178 4.172 4.350 0.000 0.000 0.196 261 E C 2.210 178.816 176.600 0.010 0.000 1.000 261 E CA 0.801 57.206 56.400 0.009 0.000 0.804 261 E CB -0.067 29.638 29.700 0.008 0.000 0.740 261 E HN 0.255 nan 8.360 nan 0.000 0.454 262 I N 0.640 121.218 120.570 0.014 0.000 2.286 262 I HA -0.231 3.939 4.170 0.000 0.000 0.245 262 I C 2.638 178.762 176.117 0.012 0.000 1.104 262 I CA 1.024 62.333 61.300 0.016 0.000 1.397 262 I CB -0.198 37.816 38.000 0.023 0.000 1.072 262 I HN 0.059 nan 8.210 nan 0.000 0.417 263 K N 0.988 121.395 120.400 0.011 0.000 2.097 263 K HA -0.200 4.120 4.320 0.000 0.000 0.206 263 K C 1.614 178.218 176.600 0.006 0.000 1.049 263 K CA 1.767 58.059 56.287 0.008 0.000 0.933 263 K CB -0.003 32.502 32.500 0.007 0.000 0.717 263 K HN 0.183 nan 8.250 nan 0.000 0.442 264 N N 0.670 119.374 118.700 0.006 0.000 2.422 264 N HA -0.027 4.713 4.740 0.000 0.000 0.181 264 N C 0.189 175.702 175.510 0.005 0.000 1.080 264 N CA 0.705 53.758 53.050 0.005 0.000 0.893 264 N CB 0.302 38.792 38.487 0.004 0.000 0.973 264 N HN 0.228 nan 8.380 nan 0.000 0.456 265 D N -0.509 119.894 120.400 0.006 0.000 2.347 265 D HA 0.104 4.744 4.640 0.000 0.000 0.213 265 D C -0.310 175.993 176.300 0.006 0.000 0.985 265 D CA 0.714 54.717 54.000 0.006 0.000 0.879 265 D CB 0.160 40.965 40.800 0.008 0.000 0.919 265 D HN 0.106 nan 8.370 nan 0.000 0.526 266 N N 0.090 118.793 118.700 0.005 0.000 2.711 266 N HA 0.064 4.804 4.740 0.000 0.000 0.263 266 N C 0.514 176.026 175.510 0.003 0.000 1.667 266 N CA 0.045 53.097 53.050 0.004 0.000 0.785 266 N CB 1.700 40.190 38.487 0.005 0.000 1.231 266 N HN -0.123 nan 8.380 nan 0.000 0.503 267 V N 0.647 120.562 119.914 0.002 0.000 2.358 267 V HA -0.240 3.880 4.120 0.000 0.000 0.246 267 V C 2.689 178.784 176.094 0.001 0.000 1.047 267 V CA 1.712 64.013 62.300 0.002 0.000 1.035 267 V CB -0.190 31.634 31.823 0.001 0.000 0.658 267 V HN 0.528 nan 8.190 nan 0.000 0.452 268 Q N 0.248 120.048 119.800 0.000 0.000 2.137 268 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 268 Q C 0.738 176.738 176.000 -0.001 0.000 0.960 268 Q CA 1.438 57.241 55.803 -0.000 0.000 0.847 268 Q CB -0.371 28.367 28.738 -0.000 0.000 0.915 268 Q HN 0.540 nan 8.270 nan 0.000 0.448 269 D N 2.091 122.491 120.400 -0.001 0.000 2.500 269 D HA 0.057 4.697 4.640 0.000 0.000 0.219 269 D C 0.692 176.991 176.300 -0.002 0.000 1.137 269 D CA 0.174 54.173 54.000 -0.002 0.000 0.946 269 D CB 1.017 41.817 40.800 -0.001 0.000 1.022 269 D HN 0.356 nan 8.370 nan 0.000 0.518 270 T N 0.420 114.972 114.554 -0.004 0.000 2.915 270 T HA -0.111 4.239 4.350 0.000 0.000 0.269 270 T C 1.803 176.499 174.700 -0.007 0.000 1.071 270 T CA 1.281 63.378 62.100 -0.005 0.000 1.132 270 T CB 0.155 69.019 68.868 -0.007 0.000 0.878 270 T HN 0.239 nan 8.240 nan 0.000 0.479 271 A N 1.386 124.200 122.820 -0.009 0.000 1.902 271 A HA -0.050 4.270 4.320 0.000 0.000 0.217 271 A C 2.432 180.010 177.584 -0.010 0.000 1.181 271 A CA 1.586 53.616 52.037 -0.012 0.000 0.623 271 A CB -0.700 18.293 19.000 -0.013 0.000 0.818 271 A HN 0.501 nan 8.150 nan 0.000 0.443 272 E N -0.250 119.947 120.200 -0.005 0.000 2.150 272 E HA -0.167 4.183 4.350 0.000 0.000 0.193 272 E C 2.158 178.760 176.600 0.004 0.000 0.985 272 E CA 0.932 57.332 56.400 -0.001 0.000 0.814 272 E CB -0.245 29.456 29.700 0.002 0.000 0.752 272 E HN 0.753 nan 8.360 nan 0.000 0.466 273 Q N 0.348 120.150 119.800 0.003 0.000 2.030 273 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 273 Q C 2.143 178.149 176.000 0.011 0.000 0.986 273 Q CA 1.711 57.519 55.803 0.008 0.000 0.843 273 Q CB 0.002 28.743 28.738 0.005 0.000 0.904 273 Q HN 0.115 nan 8.270 nan 0.000 0.420 274 K N -0.244 120.156 120.400 0.001 0.000 2.063 274 K HA -0.176 4.144 4.320 0.000 0.000 0.208 274 K C 2.159 178.761 176.600 0.003 0.000 1.048 274 K CA 1.733 58.017 56.287 -0.004 0.000 0.928 274 K CB -0.343 32.143 32.500 -0.023 0.000 0.713 274 K HN 0.242 nan 8.250 nan 0.000 0.442 275 V N -0.817 119.096 119.914 -0.001 0.000 2.358 275 V HA -0.208 3.912 4.120 0.000 0.000 0.246 275 V C 2.104 178.216 176.094 0.030 0.000 1.047 275 V CA 1.280 63.581 62.300 0.001 0.000 1.035 275 V CB -0.519 31.298 31.823 -0.009 0.000 0.658 275 V HN 0.174 nan 8.190 nan 0.000 0.452 276 Q N 0.372 120.192 119.800 0.032 0.000 2.050 276 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 276 Q C 2.350 178.394 176.000 0.073 0.000 0.980 276 Q CA 2.265 58.096 55.803 0.046 0.000 0.840 276 Q CB -0.642 28.116 28.738 0.034 0.000 0.898 276 Q HN 0.713 nan 8.270 nan 0.000 0.424 277 L N 0.110 121.375 121.223 0.069 0.000 1.990 277 L HA -0.243 4.097 4.340 0.000 0.000 0.213 277 L C 2.468 179.442 176.870 0.173 0.000 1.072 277 L CA 1.163 56.060 54.840 0.096 0.000 0.755 277 L CB -0.554 41.545 42.059 0.066 0.000 0.889 277 L HN 0.207 nan 8.230 nan 0.000 0.432 278 L N -1.105 120.217 121.223 0.165 0.000 2.093 278 L HA -0.197 4.143 4.340 0.000 0.000 0.208 278 L C 2.836 179.930 176.870 0.373 0.000 1.085 278 L CA 1.049 56.064 54.840 0.292 0.000 0.755 278 L CB -0.441 41.702 42.059 0.139 0.000 0.904 278 L HN 0.213 nan 8.230 nan 0.000 0.435 279 R N 0.011 120.633 120.500 0.203 0.000 2.080 279 R HA -0.210 4.130 4.340 0.000 0.000 0.236 279 R C 2.095 178.502 176.300 0.179 0.000 1.137 279 R CA 2.077 58.279 56.100 0.169 0.000 0.943 279 R CB -0.418 29.938 30.300 0.094 0.000 0.846 279 R HN 0.347 nan 8.270 nan 0.000 0.431 280 N N -0.195 118.597 118.700 0.154 0.000 2.069 280 N HA -0.230 4.510 4.740 0.000 0.000 0.191 280 N C 1.439 177.031 175.510 0.136 0.000 1.031 280 N CA 1.612 54.730 53.050 0.113 0.000 0.852 280 N CB -0.239 38.305 38.487 0.095 0.000 1.018 280 N HN 0.303 nan 8.380 nan 0.000 0.423 281 W N 0.901 122.235 121.300 0.056 0.000 2.338 281 W HA -0.179 4.481 4.660 0.000 0.000 0.304 281 W C 2.359 178.944 176.519 0.110 0.000 1.212 281 W CA 1.718 59.103 57.345 0.067 0.000 1.264 281 W CB -0.833 28.698 29.460 0.117 0.000 1.142 281 W HN 0.240 nan 8.180 nan 0.000 0.512 282 H N 0.615 119.578 119.070 -0.177 0.000 2.387 282 H HA -0.154 4.402 4.556 0.000 0.000 0.299 282 H C 1.249 176.343 175.328 -0.391 0.000 1.090 282 H CA 1.770 57.501 56.048 -0.528 0.000 1.332 282 H CB -0.220 29.479 29.762 -0.104 0.000 1.386 282 H HN 0.423 nan 8.280 nan 0.000 0.516 283 Q N 0.230 119.882 119.800 -0.247 0.000 2.297 283 Q HA 0.154 4.494 4.340 0.000 0.000 0.265 283 Q C 0.373 176.206 176.000 -0.279 0.000 0.904 283 Q CA -0.005 55.655 55.803 -0.240 0.000 0.969 283 Q CB 0.103 28.794 28.738 -0.077 0.000 1.115 283 Q HN 0.440 nan 8.270 nan 0.000 0.433 284 L N -0.562 120.405 121.223 -0.426 0.000 3.360 284 L HA 0.406 4.746 4.340 0.000 0.000 0.303 284 L C -0.551 175.939 176.870 -0.634 0.000 1.218 284 L CA -0.304 54.234 54.840 -0.504 0.000 1.059 284 L CB 0.610 42.305 42.059 -0.606 0.000 1.468 284 L HN 0.301 nan 8.230 nan 0.000 0.614 285 H N -0.098 118.756 119.070 -0.360 0.000 2.954 285 H HA 0.411 4.967 4.556 0.000 0.000 0.361 285 H C -0.154 175.014 175.328 -0.267 0.000 1.122 285 H CA -0.813 55.051 56.048 -0.306 0.000 1.217 285 H CB 2.210 31.731 29.762 -0.402 0.000 1.776 285 H HN 0.056 nan 8.280 nan 0.000 0.533 286 G N 1.679 110.484 108.800 0.008 0.000 2.432 286 G HA2 0.006 3.966 3.960 0.000 0.000 0.239 286 G HA3 0.006 3.966 3.960 0.000 0.000 0.239 286 G C 0.829 175.708 174.900 -0.035 0.000 1.291 286 G CA -0.232 44.853 45.100 -0.025 0.000 0.863 286 G HN 0.575 nan 8.290 nan 0.000 0.560 287 K N 0.962 121.348 120.400 -0.023 0.000 2.034 287 K HA -0.205 4.115 4.320 0.000 0.000 0.214 287 K C 2.446 179.153 176.600 0.177 0.000 1.051 287 K CA 1.988 58.281 56.287 0.010 0.000 0.931 287 K CB -0.088 32.470 32.500 0.096 0.000 0.715 287 K HN 0.542 nan 8.250 nan 0.000 0.446 288 K N 1.242 121.757 120.400 0.192 0.000 2.113 288 K HA -0.263 4.057 4.320 0.000 0.000 0.208 288 K C 2.046 178.743 176.600 0.161 0.000 1.047 288 K CA 1.979 58.385 56.287 0.199 0.000 0.928 288 K CB -0.059 32.502 32.500 0.102 0.000 0.716 288 K HN 0.116 nan 8.250 nan 0.000 0.446 289 E N -0.156 120.089 120.200 0.074 0.000 2.051 289 E HA 0.015 4.365 4.350 0.000 0.000 0.189 289 E C 1.749 178.375 176.600 0.043 0.000 0.979 289 E CA 1.305 57.708 56.400 0.005 0.000 0.803 289 E CB -0.383 29.246 29.700 -0.118 0.000 0.761 289 E HN 0.348 nan 8.360 nan 0.000 0.451 290 A N -0.147 122.685 122.820 0.020 0.000 1.883 290 A HA -0.202 4.118 4.320 0.000 0.000 0.217 290 A C 2.085 179.870 177.584 0.335 0.000 1.186 290 A CA 1.737 53.863 52.037 0.148 0.000 0.624 290 A CB -1.122 17.795 19.000 -0.138 0.000 0.822 290 A HN 0.425 nan 8.150 nan 0.000 0.444 291 Y N 0.504 120.936 120.300 0.220 0.000 2.049 291 Y HA -0.221 4.329 4.550 0.000 0.000 0.277 291 Y C 2.464 178.468 175.900 0.174 0.000 1.143 291 Y CA 1.861 60.079 58.100 0.196 0.000 1.115 291 Y CB -0.697 37.833 38.460 0.116 0.000 0.975 291 Y HN 0.322 nan 8.280 nan 0.000 0.487 292 D N -0.902 119.691 120.400 0.321 0.000 2.116 292 D HA -0.187 4.453 4.640 0.000 0.000 0.193 292 D C 2.234 178.654 176.300 0.200 0.000 0.998 292 D CA 2.391 56.510 54.000 0.199 0.000 0.836 292 D CB -0.848 40.031 40.800 0.131 0.000 0.951 292 D HN 0.477 nan 8.370 nan 0.000 0.449 293 T N -0.414 114.285 114.554 0.242 0.000 2.708 293 T HA -0.159 4.191 4.350 0.000 0.000 0.266 293 T C 2.065 176.983 174.700 0.364 0.000 1.037 293 T CA 0.902 63.179 62.100 0.295 0.000 1.146 293 T CB -0.681 68.369 68.868 0.303 0.000 0.865 293 T HN 0.072 nan 8.240 nan 0.000 0.435 294 L N 0.976 122.419 121.223 0.368 0.000 2.017 294 L HA 0.166 4.507 4.340 0.000 0.000 0.208 294 L C 2.406 179.259 176.870 -0.028 0.000 1.073 294 L CA 1.333 56.182 54.840 0.015 0.000 0.745 294 L CB -0.732 41.396 42.059 0.115 0.000 0.894 294 L HN 0.284 nan 8.230 nan 0.000 0.432 295 I N -0.310 120.327 120.570 0.111 0.000 2.127 295 I HA -0.357 3.813 4.170 0.000 0.000 0.241 295 I C 2.591 178.730 176.117 0.036 0.000 1.075 295 I CA 1.850 63.199 61.300 0.081 0.000 1.334 295 I CB -0.408 37.669 38.000 0.128 0.000 1.040 295 I HN 0.295 nan 8.210 nan 0.000 0.405 296 K N 0.623 121.061 120.400 0.063 0.000 2.063 296 K HA -0.290 4.030 4.320 0.000 0.000 0.208 296 K C 2.011 178.621 176.600 0.017 0.000 1.048 296 K CA 2.055 58.371 56.287 0.048 0.000 0.928 296 K CB -0.226 32.320 32.500 0.077 0.000 0.713 296 K HN 0.350 nan 8.250 nan 0.000 0.442 297 D N 0.536 120.931 120.400 -0.009 0.000 2.097 297 D HA -0.159 4.481 4.640 0.000 0.000 0.197 297 D C 1.996 178.219 176.300 -0.128 0.000 0.984 297 D CA 1.083 55.035 54.000 -0.080 0.000 0.826 297 D CB 0.054 40.702 40.800 -0.253 0.000 0.973 297 D HN 0.289 nan 8.370 nan 0.000 0.460 298 L N 0.423 121.554 121.223 -0.153 0.000 2.093 298 L HA -0.120 4.220 4.340 0.000 0.000 0.208 298 L C 2.846 179.679 176.870 -0.061 0.000 1.085 298 L CA 0.840 55.609 54.840 -0.119 0.000 0.755 298 L CB -0.417 41.578 42.059 -0.108 0.000 0.904 298 L HN 0.029 nan 8.230 nan 0.000 0.435 299 K N 0.809 121.188 120.400 -0.035 0.000 2.002 299 K HA -0.204 4.116 4.320 0.000 0.000 0.209 299 K C 2.158 178.748 176.600 -0.017 0.000 1.048 299 K CA 1.534 57.811 56.287 -0.017 0.000 0.930 299 K CB 0.078 32.578 32.500 -0.001 0.000 0.714 299 K HN 0.189 nan 8.250 nan 0.000 0.438 300 K N -0.082 120.308 120.400 -0.016 0.000 2.057 300 K HA -0.115 4.206 4.320 0.000 0.000 0.207 300 K C 2.158 178.746 176.600 -0.020 0.000 1.049 300 K CA 1.258 57.539 56.287 -0.011 0.000 0.931 300 K CB -0.144 32.355 32.500 -0.003 0.000 0.714 300 K HN 0.187 nan 8.250 nan 0.000 0.440 301 A N 2.036 124.835 122.820 -0.035 0.000 1.902 301 A HA -0.188 4.132 4.320 0.000 0.000 0.217 301 A C 1.837 179.400 177.584 -0.034 0.000 1.181 301 A CA 1.571 53.584 52.037 -0.040 0.000 0.623 301 A CB -0.488 18.475 19.000 -0.062 0.000 0.818 301 A HN 0.218 nan 8.150 nan 0.000 0.443 302 N N 0.239 118.918 118.700 -0.035 0.000 2.069 302 N HA -0.121 4.619 4.740 0.000 0.000 0.191 302 N C 1.688 177.187 175.510 -0.019 0.000 1.031 302 N CA 1.445 54.478 53.050 -0.028 0.000 0.852 302 N CB -0.528 37.944 38.487 -0.026 0.000 1.018 302 N HN 0.510 nan 8.380 nan 0.000 0.423 303 L N 0.157 121.371 121.223 -0.015 0.000 2.046 303 L HA -0.172 4.168 4.340 0.000 0.000 0.208 303 L C 2.505 179.370 176.870 -0.008 0.000 1.077 303 L CA 0.852 55.687 54.840 -0.009 0.000 0.747 303 L CB -0.414 41.642 42.059 -0.005 0.000 0.896 303 L HN 0.214 nan 8.230 nan 0.000 0.432 304 C N -0.605 118.689 119.300 -0.010 0.000 2.413 304 C HA -0.182 4.278 4.460 0.000 0.000 0.276 304 C C 2.939 177.923 174.990 -0.009 0.000 1.248 304 C CA 1.585 60.598 59.018 -0.008 0.000 1.742 304 C CB -0.881 26.853 27.740 -0.010 0.000 2.017 304 C HN 0.542 nan 8.230 nan 0.000 0.481 305 T N 1.114 115.659 114.554 -0.014 0.000 2.857 305 T HA -0.064 4.286 4.350 0.000 0.000 0.266 305 T C 1.724 176.415 174.700 -0.014 0.000 1.048 305 T CA 0.983 63.073 62.100 -0.016 0.000 1.139 305 T CB -0.262 68.593 68.868 -0.022 0.000 0.874 305 T HN 0.439 nan 8.240 nan 0.000 0.455 306 L N 0.890 122.104 121.223 -0.015 0.000 2.012 306 L HA -0.158 4.182 4.340 0.000 0.000 0.210 306 L C 3.031 179.898 176.870 -0.005 0.000 1.073 306 L CA 1.453 56.285 54.840 -0.014 0.000 0.748 306 L CB -0.651 41.400 42.059 -0.013 0.000 0.891 306 L HN 0.250 nan 8.230 nan 0.000 0.431 307 A N -0.331 122.489 122.820 -0.001 0.000 1.908 307 A HA -0.255 4.065 4.320 0.000 0.000 0.218 307 A C 2.142 179.730 177.584 0.007 0.000 1.181 307 A CA 1.991 54.031 52.037 0.006 0.000 0.627 307 A CB -0.476 18.527 19.000 0.005 0.000 0.818 307 A HN 0.495 nan 8.150 nan 0.000 0.445 308 E N -0.436 119.765 120.200 0.002 0.000 2.046 308 E HA -0.133 4.217 4.350 0.000 0.000 0.190 308 E C 2.123 178.725 176.600 0.004 0.000 0.982 308 E CA 1.250 57.652 56.400 0.003 0.000 0.800 308 E CB -0.104 29.595 29.700 -0.002 0.000 0.756 308 E HN 0.554 nan 8.360 nan 0.000 0.449 309 K N 0.398 120.797 120.400 -0.003 0.000 2.057 309 K HA -0.067 4.253 4.320 0.000 0.000 0.206 309 K C 2.132 178.732 176.600 -0.001 0.000 1.050 309 K CA 0.902 57.185 56.287 -0.007 0.000 0.935 309 K CB -0.034 32.454 32.500 -0.019 0.000 0.715 309 K HN 0.108 nan 8.250 nan 0.000 0.439 310 I N 1.160 121.732 120.570 0.003 0.000 2.315 310 I HA -0.284 3.886 4.170 0.000 0.000 0.248 310 I C 2.766 178.919 176.117 0.059 0.000 1.117 310 I CA 1.078 62.393 61.300 0.025 0.000 1.404 310 I CB -0.217 37.802 38.000 0.031 0.000 1.071 310 I HN 0.234 nan 8.210 nan 0.000 0.419 311 Q N 0.724 120.550 119.800 0.042 0.000 2.096 311 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 311 Q C 2.064 178.091 176.000 0.045 0.000 0.982 311 Q CA 2.535 58.364 55.803 0.043 0.000 0.850 311 Q CB -0.101 28.654 28.738 0.027 0.000 0.901 311 Q HN 0.418 nan 8.270 nan 0.000 0.422 312 T N 0.936 115.511 114.554 0.034 0.000 2.708 312 T HA -0.113 4.237 4.350 0.000 0.000 0.266 312 T C 1.770 176.501 174.700 0.050 0.000 1.037 312 T CA 1.438 63.557 62.100 0.032 0.000 1.146 312 T CB -0.207 68.672 68.868 0.018 0.000 0.865 312 T HN 0.276 nan 8.240 nan 0.000 0.435 313 I N 0.572 121.181 120.570 0.064 0.000 2.163 313 I HA -0.163 4.007 4.170 0.000 0.000 0.243 313 I C 2.244 178.459 176.117 0.163 0.000 1.085 313 I CA 1.390 62.754 61.300 0.107 0.000 1.347 313 I CB -0.358 37.701 38.000 0.099 0.000 1.044 313 I HN 0.215 nan 8.210 nan 0.000 0.408 314 I N 0.219 120.895 120.570 0.177 0.000 2.179 314 I HA -0.313 3.857 4.170 0.000 0.000 0.242 314 I C 2.419 178.569 176.117 0.056 0.000 1.088 314 I CA 1.527 62.904 61.300 0.129 0.000 1.357 314 I CB -0.331 37.731 38.000 0.103 0.000 1.051 314 I HN 0.196 nan 8.210 nan 0.000 0.409 315 L N 0.548 121.799 121.223 0.047 0.000 2.083 315 L HA -0.240 4.100 4.340 0.000 0.000 0.209 315 L C 2.649 179.535 176.870 0.026 0.000 1.083 315 L CA 1.362 56.218 54.840 0.027 0.000 0.752 315 L CB -0.637 41.435 42.059 0.022 0.000 0.899 315 L HN 0.258 nan 8.230 nan 0.000 0.433 316 K N 0.361 120.785 120.400 0.038 0.000 2.002 316 K HA -0.218 4.102 4.320 0.000 0.000 0.209 316 K C 1.630 178.250 176.600 0.033 0.000 1.048 316 K CA 2.084 58.392 56.287 0.035 0.000 0.930 316 K CB -0.057 32.468 32.500 0.042 0.000 0.714 316 K HN 0.200 nan 8.250 nan 0.000 0.438 317 D N 0.770 121.199 120.400 0.049 0.000 2.178 317 D HA -0.134 4.506 4.640 0.000 0.000 0.202 317 D C 1.755 178.052 176.300 -0.004 0.000 0.974 317 D CA 0.785 54.803 54.000 0.031 0.000 0.841 317 D CB -0.048 40.778 40.800 0.044 0.000 0.953 317 D HN 0.297 nan 8.370 nan 0.000 0.478 318 I N -0.278 120.285 120.570 -0.010 0.000 3.111 318 I HA -0.127 4.043 4.170 0.000 0.000 0.272 318 I C 1.331 177.440 176.117 -0.014 0.000 1.268 318 I CA 0.956 62.241 61.300 -0.025 0.000 1.467 318 I CB 0.336 38.319 38.000 -0.027 0.000 1.087 318 I HN -0.121 nan 8.210 nan 0.000 0.467 319 T N -1.167 113.385 114.554 -0.004 0.000 3.040 319 T HA 0.130 4.480 4.350 0.000 0.000 0.266 319 T C 0.573 175.273 174.700 0.000 0.000 1.005 319 T CA 0.034 62.133 62.100 -0.002 0.000 0.906 319 T CB 0.091 68.961 68.868 0.003 0.000 1.082 319 T HN 0.257 nan 8.240 nan 0.000 0.531 320 S N 0.466 116.167 115.700 0.002 0.000 2.610 320 S HA 0.218 4.688 4.470 0.000 0.000 0.273 320 S C 0.578 175.178 174.600 -0.001 0.000 1.274 320 S CA -0.539 57.663 58.200 0.004 0.000 1.023 320 S CB 0.781 63.987 63.200 0.009 0.000 0.962 320 S HN 0.179 nan 8.310 nan 0.000 0.523 321 D N 1.718 122.118 120.400 0.000 0.000 2.355 321 D HA 0.155 4.795 4.640 0.000 0.000 0.206 321 D C 0.714 177.014 176.300 -0.000 0.000 1.010 321 D CA 0.340 54.339 54.000 -0.002 0.000 0.875 321 D CB 0.030 40.830 40.800 -0.001 0.000 0.966 321 D HN 0.390 nan 8.370 nan 0.000 0.512 322 S N 0.295 115.997 115.700 0.003 0.000 2.624 322 S HA 0.104 4.574 4.470 0.000 0.000 0.263 322 S C 0.190 174.794 174.600 0.006 0.000 1.287 322 S CA -0.424 57.779 58.200 0.005 0.000 0.990 322 S CB 1.400 64.605 63.200 0.008 0.000 0.950 322 S HN -0.035 nan 8.310 nan 0.000 0.561 323 E N 0.758 120.962 120.200 0.008 0.000 2.398 323 E HA 0.099 4.449 4.350 0.000 0.000 0.263 323 E C -0.876 175.737 176.600 0.021 0.000 1.046 323 E CA 0.498 56.904 56.400 0.010 0.000 0.908 323 E CB 0.248 29.955 29.700 0.011 0.000 0.963 323 E HN 0.540 nan 8.360 nan 0.000 0.431 324 N N 1.934 120.652 118.700 0.030 0.000 2.757 324 N HA 0.137 4.877 4.740 0.000 0.000 0.296 324 N C -0.520 175.039 175.510 0.082 0.000 1.874 324 N CA -0.131 52.954 53.050 0.058 0.000 0.885 324 N CB 1.050 39.582 38.487 0.075 0.000 1.242 324 N HN 0.240 nan 8.380 nan 0.000 0.488 325 S N 0.153 115.888 115.700 0.059 0.000 2.528 325 S HA -0.091 4.379 4.470 0.000 0.000 0.244 325 S C 1.479 176.123 174.600 0.074 0.000 0.982 325 S CA 0.648 58.885 58.200 0.061 0.000 0.953 325 S CB -0.081 63.141 63.200 0.038 0.000 0.754 325 S HN 0.530 nan 8.310 nan 0.000 0.529 326 N N 0.672 119.420 118.700 0.079 0.000 2.422 326 N HA 0.107 4.847 4.740 0.000 0.000 0.181 326 N C 1.161 176.710 175.510 0.065 0.000 1.080 326 N CA 0.133 53.217 53.050 0.056 0.000 0.893 326 N CB -0.323 38.187 38.487 0.037 0.000 0.973 326 N HN 0.428 nan 8.380 nan 0.000 0.456 327 F N 2.909 122.858 119.950 -0.002 0.000 2.065 327 F HA -0.207 4.320 4.527 0.000 0.000 0.298 327 F C 2.567 178.366 175.800 -0.002 0.000 1.112 327 F CA 1.625 59.624 58.000 -0.002 0.000 1.212 327 F CB -0.070 38.929 39.000 -0.002 0.000 0.975 327 F HN -0.087 nan 8.300 nan 0.000 0.476 328 R N 0.578 121.125 120.500 0.079 0.000 2.083 328 R HA -0.209 4.131 4.340 0.000 0.000 0.237 328 R C 2.099 178.324 176.300 -0.126 0.000 1.137 328 R CA 2.006 58.094 56.100 -0.020 0.000 0.951 328 R CB -0.632 29.718 30.300 0.083 0.000 0.851 328 R HN 0.405 nan 8.270 nan 0.000 0.434 329 N N 0.643 119.298 118.700 -0.076 0.000 2.120 329 N HA -0.178 4.562 4.740 0.000 0.000 0.188 329 N C 1.633 177.070 175.510 -0.122 0.000 1.024 329 N CA 1.516 54.522 53.050 -0.074 0.000 0.852 329 N CB -0.179 38.286 38.487 -0.037 0.000 1.003 329 N HN 0.422 nan 8.380 nan 0.000 0.424 330 E N 0.841 120.936 120.200 -0.175 0.000 2.023 330 E HA -0.116 4.234 4.350 0.000 0.000 0.196 330 E C 2.078 178.529 176.600 -0.249 0.000 1.003 330 E CA 0.802 57.082 56.400 -0.200 0.000 0.809 330 E CB -0.010 29.559 29.700 -0.219 0.000 0.755 330 E HN 0.189 nan 8.360 nan 0.000 0.449 331 I N 1.460 121.782 120.570 -0.413 0.000 2.163 331 I HA -0.297 3.873 4.170 0.000 0.000 0.243 331 I C 2.352 178.362 176.117 -0.178 0.000 1.085 331 I CA 1.529 62.628 61.300 -0.336 0.000 1.347 331 I CB -1.287 36.449 38.000 -0.441 0.000 1.044 331 I HN 0.247 nan 8.210 nan 0.000 0.408 332 Q N 0.489 120.201 119.800 -0.147 0.000 2.096 332 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 332 Q C 2.340 178.298 176.000 -0.070 0.000 0.982 332 Q CA 2.000 57.753 55.803 -0.084 0.000 0.850 332 Q CB -0.362 28.338 28.738 -0.063 0.000 0.901 332 Q HN 0.544 nan 8.270 nan 0.000 0.422 333 S N 1.437 117.090 115.700 -0.077 0.000 2.399 333 S HA -0.081 4.390 4.470 0.000 0.000 0.231 333 S C 2.056 176.623 174.600 -0.055 0.000 1.022 333 S CA 0.803 58.968 58.200 -0.058 0.000 0.983 333 S CB -0.282 62.883 63.200 -0.058 0.000 0.803 333 S HN 0.278 nan 8.310 nan 0.000 0.480 334 L N 0.699 121.881 121.223 -0.069 0.000 2.362 334 L HA 0.077 4.418 4.340 0.000 0.000 0.219 334 L C 1.455 178.299 176.870 -0.044 0.000 1.134 334 L CA 0.624 55.429 54.840 -0.057 0.000 0.807 334 L CB -0.114 41.903 42.059 -0.069 0.000 0.927 334 L HN 0.198 nan 8.230 nan 0.000 0.447 335 V N -0.151 119.737 119.914 -0.044 0.000 3.159 335 V HA 0.166 4.286 4.120 0.000 0.000 0.333 335 V C 0.458 176.537 176.094 -0.026 0.000 1.424 335 V CA -0.365 61.916 62.300 -0.032 0.000 1.125 335 V CB 0.824 32.627 31.823 -0.034 0.000 1.075 335 V HN 0.106 nan 8.190 nan 0.000 0.482 336 L N 1.746 122.953 121.223 -0.027 0.000 2.540 336 L HA 0.209 4.549 4.340 0.000 0.000 0.276 336 L C 0.295 177.156 176.870 -0.015 0.000 1.212 336 L CA 1.357 56.184 54.840 -0.021 0.000 0.893 336 L CB 0.449 42.495 42.059 -0.022 0.000 1.138 336 L HN 0.411 nan 8.230 nan 0.000 0.491 337 E N 0.000 120.193 120.200 -0.012 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 -0.007 0.000 0.976 337 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 337 E HN 0.000 nan 8.360 nan 0.000 0.440