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_A 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 0.000 175.515 175.510 0.008 0.000 1.280 223 N CA 0.000 53.054 53.050 0.007 0.000 0.885 223 N CB 0.000 38.490 38.487 0.006 0.000 1.341 224 L N 1.480 122.708 121.223 0.009 0.000 2.667 224 L HA 0.285 4.626 4.340 0.000 0.000 0.232 224 L C 1.903 178.781 176.870 0.013 0.000 1.138 224 L CA 0.162 55.008 54.840 0.010 0.000 0.921 224 L CB 0.246 42.311 42.059 0.009 0.000 1.180 224 L HN 0.171 nan 8.230 nan 0.000 0.487 225 S N 0.980 116.688 115.700 0.013 0.000 2.365 225 S HA -0.284 4.186 4.470 0.000 0.000 0.225 225 S C 1.559 176.171 174.600 0.020 0.000 1.039 225 S CA 2.384 60.594 58.200 0.016 0.000 1.033 225 S CB 0.049 63.258 63.200 0.016 0.000 0.887 225 S HN 0.571 nan 8.310 nan 0.000 0.447 226 D N -0.649 119.762 120.400 0.018 0.000 2.234 226 D HA 0.000 4.640 4.640 0.000 0.000 0.205 226 D C 1.795 178.106 176.300 0.018 0.000 0.962 226 D CA 0.768 54.779 54.000 0.019 0.000 0.855 226 D CB 0.077 40.887 40.800 0.017 0.000 0.951 226 D HN 0.287 nan 8.370 nan 0.000 0.500 227 V N 0.676 120.601 119.914 0.017 0.000 2.307 227 V HA -0.174 3.946 4.120 0.000 0.000 0.245 227 V C 1.751 177.861 176.094 0.026 0.000 1.045 227 V CA 1.755 64.065 62.300 0.018 0.000 1.024 227 V CB -0.401 31.431 31.823 0.015 0.000 0.651 227 V HN 0.240 nan 8.190 nan 0.000 0.449 228 D N -0.081 120.335 120.400 0.027 0.000 2.178 228 D HA -0.128 4.512 4.640 0.000 0.000 0.202 228 D C 1.971 178.308 176.300 0.061 0.000 0.974 228 D CA 1.051 55.073 54.000 0.036 0.000 0.841 228 D CB -0.150 40.663 40.800 0.022 0.000 0.953 228 D HN 0.372 nan 8.370 nan 0.000 0.478 229 L N 0.559 121.810 121.223 0.048 0.000 2.093 229 L HA -0.105 4.235 4.340 0.000 0.000 0.208 229 L C 2.222 179.119 176.870 0.044 0.000 1.085 229 L CA 1.533 56.405 54.840 0.054 0.000 0.755 229 L CB -0.624 41.440 42.059 0.008 0.000 0.904 229 L HN -0.112 nan 8.230 nan 0.000 0.435 230 S N -0.701 115.015 115.700 0.027 0.000 2.368 230 S HA -0.201 4.269 4.470 0.000 0.000 0.224 230 S C 2.075 176.687 174.600 0.020 0.000 1.029 230 S CA 1.405 59.611 58.200 0.011 0.000 0.988 230 S CB -0.236 62.970 63.200 0.010 0.000 0.838 230 S HN 0.562 nan 8.310 nan 0.000 0.462 231 K N -0.422 120.005 120.400 0.045 0.000 2.063 231 K HA -0.149 4.171 4.320 0.000 0.000 0.208 231 K C 2.076 178.732 176.600 0.094 0.000 1.048 231 K CA 1.785 58.105 56.287 0.055 0.000 0.928 231 K CB -0.503 32.032 32.500 0.057 0.000 0.713 231 K HN 0.548 nan 8.250 nan 0.000 0.442 232 Y N 1.699 121.988 120.300 -0.019 0.000 2.089 232 Y HA -0.188 4.362 4.550 0.000 0.000 0.282 232 Y C 1.881 177.771 175.900 -0.016 0.000 1.139 232 Y CA 1.263 59.353 58.100 -0.016 0.000 1.123 232 Y CB -0.524 37.917 38.460 -0.031 0.000 0.980 232 Y HN -0.072 nan 8.280 nan 0.000 0.493 233 I N -0.384 120.005 120.570 -0.301 0.000 2.361 233 I HA -0.311 3.859 4.170 0.000 0.000 0.251 233 I C 2.205 178.205 176.117 -0.196 0.000 1.133 233 I CA 1.733 62.807 61.300 -0.376 0.000 1.413 233 I CB -0.472 37.399 38.000 -0.215 0.000 1.073 233 I HN 0.272 nan 8.210 nan 0.000 0.424 234 T N -0.121 114.372 114.554 -0.101 0.000 2.746 234 T HA -0.166 4.184 4.350 0.000 0.000 0.267 234 T C 1.903 176.565 174.700 -0.063 0.000 1.039 234 T CA 2.013 64.076 62.100 -0.061 0.000 1.142 234 T CB -0.268 68.585 68.868 -0.025 0.000 0.866 234 T HN 0.368 nan 8.240 nan 0.000 0.444 235 T N 2.478 117.002 114.554 -0.051 0.000 2.720 235 T HA -0.050 4.300 4.350 0.000 0.000 0.268 235 T C 1.904 176.564 174.700 -0.068 0.000 1.037 235 T CA 0.798 62.882 62.100 -0.027 0.000 1.144 235 T CB -0.262 68.630 68.868 0.041 0.000 0.864 235 T HN 0.190 nan 8.240 nan 0.000 0.444 236 I N 1.793 122.273 120.570 -0.150 0.000 2.226 236 I HA -0.095 4.075 4.170 0.000 0.000 0.245 236 I C 2.949 178.981 176.117 -0.142 0.000 1.100 236 I CA 0.991 62.190 61.300 -0.169 0.000 1.374 236 I CB -1.740 36.098 38.000 -0.271 0.000 1.057 236 I HN 0.183 nan 8.210 nan 0.000 0.413 237 A N 0.985 123.728 122.820 -0.128 0.000 1.948 237 A HA -0.158 4.162 4.320 0.000 0.000 0.220 237 A C 2.452 179.992 177.584 -0.073 0.000 1.177 237 A CA 1.986 53.967 52.037 -0.093 0.000 0.636 237 A CB -1.366 17.593 19.000 -0.068 0.000 0.815 237 A HN 0.455 nan 8.150 nan 0.000 0.449 238 G N -0.804 107.958 108.800 -0.063 0.000 2.534 238 G HA2 0.072 4.032 3.960 0.000 0.000 0.217 238 G HA3 0.072 4.032 3.960 0.000 0.000 0.217 238 G C 1.117 175.988 174.900 -0.049 0.000 1.128 238 G CA 1.282 46.355 45.100 -0.046 0.000 0.784 238 G HN 1.174 nan 8.290 nan 0.000 0.542 239 V N -2.928 116.948 119.914 -0.063 0.000 3.271 239 V HA 0.637 4.757 4.120 0.000 0.000 0.327 239 V C 0.155 176.199 176.094 -0.083 0.000 1.389 239 V CA -0.388 61.874 62.300 -0.064 0.000 1.156 239 V CB -0.655 31.131 31.823 -0.061 0.000 1.103 239 V HN 0.153 nan 8.190 nan 0.000 0.453 240 M N 1.356 120.904 119.600 -0.087 0.000 2.484 240 M HA 0.540 5.020 4.480 0.000 0.000 0.289 240 M C -0.092 176.167 176.300 -0.068 0.000 1.206 240 M CA -0.389 54.853 55.300 -0.095 0.000 0.892 240 M CB 2.699 35.216 32.600 -0.138 0.000 1.712 240 M HN 0.265 nan 8.290 nan 0.000 0.462 241 T N -0.950 113.569 114.554 -0.058 0.000 2.899 241 T HA 0.326 4.676 4.350 0.000 0.000 0.284 241 T C 0.771 175.450 174.700 -0.036 0.000 1.004 241 T CA -0.881 61.195 62.100 -0.041 0.000 1.043 241 T CB 1.214 70.063 68.868 -0.032 0.000 1.013 241 T HN 0.642 nan 8.240 nan 0.000 0.518 242 L N 1.760 122.968 121.223 -0.026 0.000 2.043 242 L HA -0.111 4.229 4.340 0.000 0.000 0.212 242 L C 2.738 179.599 176.870 -0.014 0.000 1.075 242 L CA 2.673 57.502 54.840 -0.018 0.000 0.752 242 L CB -1.253 40.798 42.059 -0.012 0.000 0.891 242 L HN 0.975 nan 8.230 nan 0.000 0.432 243 S N -1.556 114.136 115.700 -0.014 0.000 2.368 243 S HA -0.284 4.186 4.470 0.000 0.000 0.224 243 S C 2.035 176.630 174.600 -0.009 0.000 1.029 243 S CA 1.223 59.418 58.200 -0.009 0.000 0.988 243 S CB -0.735 62.460 63.200 -0.009 0.000 0.838 243 S HN 0.702 nan 8.310 nan 0.000 0.462 244 Q N 0.578 120.366 119.800 -0.020 0.000 2.084 244 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 244 Q C 2.127 178.118 176.000 -0.017 0.000 0.978 244 Q CA 1.919 57.706 55.803 -0.027 0.000 0.844 244 Q CB -0.293 28.413 28.738 -0.053 0.000 0.898 244 Q HN 0.546 nan 8.270 nan 0.000 0.426 245 V N 1.021 120.918 119.914 -0.027 0.000 2.358 245 V HA -0.257 3.863 4.120 0.000 0.000 0.246 245 V C 2.147 178.258 176.094 0.028 0.000 1.047 245 V CA 2.022 64.317 62.300 -0.009 0.000 1.035 245 V CB -0.440 31.368 31.823 -0.026 0.000 0.658 245 V HN 0.325 nan 8.190 nan 0.000 0.452 246 K N 0.263 120.670 120.400 0.012 0.000 2.057 246 K HA -0.121 4.199 4.320 0.000 0.000 0.207 246 K C 2.264 178.870 176.600 0.010 0.000 1.049 246 K CA 1.519 57.813 56.287 0.011 0.000 0.931 246 K CB -0.711 31.793 32.500 0.006 0.000 0.714 246 K HN 0.551 nan 8.250 nan 0.000 0.440 247 G N 0.964 109.775 108.800 0.020 0.000 2.446 247 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 247 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 247 G C 1.345 176.264 174.900 0.032 0.000 1.168 247 G CA 0.645 45.759 45.100 0.023 0.000 0.771 247 G HN 0.246 nan 8.290 nan 0.000 0.551 248 F N 2.078 121.954 119.950 -0.123 0.000 2.075 248 F HA -0.150 4.377 4.527 0.000 0.000 0.297 248 F C 2.807 178.490 175.800 -0.195 0.000 1.113 248 F CA 2.018 59.907 58.000 -0.186 0.000 1.218 248 F CB -0.628 38.199 39.000 -0.288 0.000 0.984 248 F HN 0.081 nan 8.300 nan 0.000 0.472 249 V N -0.706 119.031 119.914 -0.295 0.000 2.490 249 V HA -0.200 3.920 4.120 0.000 0.000 0.250 249 V C 2.423 178.427 176.094 -0.151 0.000 1.061 249 V CA 1.904 64.028 62.300 -0.294 0.000 1.064 249 V CB -1.086 30.713 31.823 -0.040 0.000 0.670 249 V HN 0.349 nan 8.190 nan 0.000 0.461 250 R N 0.592 121.035 120.500 -0.096 0.000 2.081 250 R HA -0.100 4.240 4.340 0.000 0.000 0.235 250 R C 2.508 178.766 176.300 -0.070 0.000 1.131 250 R CA 2.013 58.083 56.100 -0.051 0.000 0.960 250 R CB -0.349 29.935 30.300 -0.027 0.000 0.856 250 R HN 0.519 nan 8.270 nan 0.000 0.436 251 K N -0.063 120.265 120.400 -0.121 0.000 2.283 251 K HA -0.022 4.298 4.320 0.000 0.000 0.202 251 K C 0.475 176.998 176.600 -0.127 0.000 1.048 251 K CA 0.770 56.991 56.287 -0.109 0.000 0.948 251 K CB 0.168 32.604 32.500 -0.107 0.000 0.742 251 K HN 0.190 nan 8.250 nan 0.000 0.458 252 N N -0.194 118.386 118.700 -0.199 0.000 2.598 252 N HA 0.097 4.837 4.740 0.000 0.000 0.309 252 N C -0.122 175.489 175.510 0.169 0.000 1.645 252 N CA 0.375 53.370 53.050 -0.091 0.000 0.936 252 N CB 1.727 40.014 38.487 -0.333 0.000 1.323 252 N HN 0.273 nan 8.380 nan 0.000 0.497 253 G N -0.264 108.606 108.800 0.116 0.000 2.159 253 G HA2 -0.248 3.712 3.960 0.000 0.000 0.227 253 G HA3 -0.248 3.712 3.960 0.000 0.000 0.227 253 G C -0.084 174.877 174.900 0.102 0.000 0.986 253 G CA -0.342 44.837 45.100 0.132 0.000 0.651 253 G HN 0.235 nan 8.290 nan 0.000 0.523 254 V N 2.756 122.726 119.914 0.093 0.000 2.304 254 V HA 0.359 4.479 4.120 0.000 0.000 0.269 254 V C 0.479 176.595 176.094 0.038 0.000 1.036 254 V CA -0.582 61.762 62.300 0.074 0.000 0.840 254 V CB 0.460 32.342 31.823 0.098 0.000 1.036 254 V HN 0.576 nan 8.190 nan 0.000 0.466 255 N N 3.283 122.000 118.700 0.029 0.000 2.479 255 N HA 0.029 4.769 4.740 0.000 0.000 0.257 255 N C 0.737 176.257 175.510 0.016 0.000 1.232 255 N CA -0.379 52.681 53.050 0.018 0.000 0.920 255 N CB 0.599 39.094 38.487 0.013 0.000 1.105 255 N HN 0.482 nan 8.380 nan 0.000 0.444 256 E N 0.731 120.937 120.200 0.011 0.000 2.301 256 E HA -0.296 4.054 4.350 0.000 0.000 0.202 256 E C 1.626 178.233 176.600 0.011 0.000 1.017 256 E CA 1.977 58.383 56.400 0.010 0.000 0.831 256 E CB -0.331 29.373 29.700 0.007 0.000 0.742 256 E HN 0.735 nan 8.360 nan 0.000 0.491 257 A N 1.146 123.972 122.820 0.011 0.000 1.834 257 A HA -0.290 4.030 4.320 0.000 0.000 0.216 257 A C 1.913 179.505 177.584 0.014 0.000 1.203 257 A CA 1.951 53.994 52.037 0.010 0.000 0.621 257 A CB -0.456 18.549 19.000 0.009 0.000 0.841 257 A HN 0.140 nan 8.150 nan 0.000 0.446 258 K N -0.472 119.939 120.400 0.018 0.000 2.160 258 K HA -0.112 4.208 4.320 0.000 0.000 0.206 258 K C 1.855 178.470 176.600 0.026 0.000 1.047 258 K CA 1.492 57.794 56.287 0.024 0.000 0.930 258 K CB -0.447 32.073 32.500 0.033 0.000 0.720 258 K HN 0.575 nan 8.250 nan 0.000 0.450 259 I N 1.286 121.870 120.570 0.024 0.000 2.142 259 I HA -0.277 3.893 4.170 0.000 0.000 0.240 259 I C 1.720 177.847 176.117 0.017 0.000 1.078 259 I CA 1.360 62.673 61.300 0.023 0.000 1.343 259 I CB -0.350 37.661 38.000 0.018 0.000 1.046 259 I HN 0.123 nan 8.210 nan 0.000 0.405 260 D N 0.582 120.990 120.400 0.014 0.000 2.117 260 D HA -0.217 4.423 4.640 0.000 0.000 0.197 260 D C 2.041 178.348 176.300 0.011 0.000 0.987 260 D CA 1.089 55.095 54.000 0.011 0.000 0.829 260 D CB -0.209 40.596 40.800 0.009 0.000 0.961 260 D HN 0.318 nan 8.370 nan 0.000 0.460 261 E N 0.100 120.307 120.200 0.013 0.000 2.097 261 E HA -0.192 4.158 4.350 0.000 0.000 0.196 261 E C 2.148 178.756 176.600 0.014 0.000 1.000 261 E CA 0.887 57.294 56.400 0.013 0.000 0.804 261 E CB -0.109 29.599 29.700 0.014 0.000 0.740 261 E HN 0.290 nan 8.360 nan 0.000 0.454 262 I N 0.649 121.229 120.570 0.018 0.000 2.286 262 I HA -0.226 3.944 4.170 0.000 0.000 0.245 262 I C 2.721 178.847 176.117 0.015 0.000 1.104 262 I CA 0.931 62.243 61.300 0.019 0.000 1.397 262 I CB -0.272 37.744 38.000 0.027 0.000 1.072 262 I HN 0.103 nan 8.210 nan 0.000 0.417 263 K N 1.003 121.411 120.400 0.013 0.000 2.097 263 K HA -0.207 4.113 4.320 0.000 0.000 0.206 263 K C 1.605 178.209 176.600 0.008 0.000 1.049 263 K CA 1.623 57.916 56.287 0.010 0.000 0.933 263 K CB -0.013 32.492 32.500 0.009 0.000 0.717 263 K HN 0.202 nan 8.250 nan 0.000 0.442 264 N N 0.988 119.693 118.700 0.008 0.000 2.422 264 N HA -0.046 4.694 4.740 0.000 0.000 0.181 264 N C 0.406 175.920 175.510 0.007 0.000 1.080 264 N CA 0.710 53.764 53.050 0.006 0.000 0.893 264 N CB 0.171 38.661 38.487 0.006 0.000 0.973 264 N HN 0.208 nan 8.380 nan 0.000 0.456 265 D N -0.348 120.057 120.400 0.008 0.000 2.323 265 D HA 0.086 4.726 4.640 0.000 0.000 0.209 265 D C -0.231 176.073 176.300 0.007 0.000 0.973 265 D CA 0.775 54.780 54.000 0.008 0.000 0.874 265 D CB 0.127 40.934 40.800 0.010 0.000 0.930 265 D HN 0.139 nan 8.370 nan 0.000 0.521 266 N N 0.275 118.979 118.700 0.007 0.000 2.687 266 N HA 0.046 4.786 4.740 0.000 0.000 0.275 266 N C 1.079 176.591 175.510 0.004 0.000 1.789 266 N CA 0.087 53.141 53.050 0.005 0.000 0.806 266 N CB 1.777 40.268 38.487 0.006 0.000 1.256 266 N HN -0.047 nan 8.380 nan 0.000 0.500 267 V N -0.850 119.066 119.914 0.003 0.000 2.358 267 V HA -0.226 3.894 4.120 0.000 0.000 0.246 267 V C 2.437 178.532 176.094 0.001 0.000 1.047 267 V CA 1.348 63.649 62.300 0.002 0.000 1.035 267 V CB -0.344 31.481 31.823 0.002 0.000 0.658 267 V HN 0.366 nan 8.190 nan 0.000 0.452 268 Q N 0.727 120.528 119.800 0.001 0.000 2.163 268 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 268 Q C 0.564 176.563 176.000 -0.000 0.000 0.954 268 Q CA 1.570 57.373 55.803 0.000 0.000 0.851 268 Q CB -0.532 28.207 28.738 0.000 0.000 0.928 268 Q HN 0.612 nan 8.270 nan 0.000 0.459 269 D N 2.245 122.645 120.400 0.000 0.000 2.500 269 D HA 0.064 4.704 4.640 0.000 0.000 0.219 269 D C 0.811 177.110 176.300 -0.001 0.000 1.137 269 D CA 0.181 54.180 54.000 -0.001 0.000 0.946 269 D CB 0.998 41.798 40.800 0.000 0.000 1.022 269 D HN 0.308 nan 8.370 nan 0.000 0.518 270 T N 0.178 114.730 114.554 -0.003 0.000 2.915 270 T HA -0.077 4.274 4.350 0.000 0.000 0.269 270 T C 1.809 176.505 174.700 -0.007 0.000 1.071 270 T CA 1.003 63.100 62.100 -0.004 0.000 1.132 270 T CB 0.074 68.938 68.868 -0.006 0.000 0.878 270 T HN 0.186 nan 8.240 nan 0.000 0.479 271 A N 1.594 124.409 122.820 -0.008 0.000 1.902 271 A HA -0.029 4.291 4.320 0.000 0.000 0.217 271 A C 2.298 179.877 177.584 -0.008 0.000 1.181 271 A CA 1.910 53.940 52.037 -0.011 0.000 0.623 271 A CB -0.877 18.116 19.000 -0.011 0.000 0.818 271 A HN 0.566 nan 8.150 nan 0.000 0.443 272 E N -0.175 120.023 120.200 -0.004 0.000 2.150 272 E HA -0.177 4.173 4.350 0.000 0.000 0.193 272 E C 2.061 178.664 176.600 0.005 0.000 0.985 272 E CA 1.474 57.874 56.400 0.000 0.000 0.814 272 E CB -0.333 29.368 29.700 0.002 0.000 0.752 272 E HN 0.691 nan 8.360 nan 0.000 0.466 273 Q N 0.213 120.015 119.800 0.004 0.000 2.030 273 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 273 Q C 1.959 177.965 176.000 0.010 0.000 0.986 273 Q CA 2.084 57.892 55.803 0.008 0.000 0.843 273 Q CB -0.004 28.737 28.738 0.005 0.000 0.904 273 Q HN 0.182 nan 8.270 nan 0.000 0.420 274 K N -0.575 119.825 120.400 0.001 0.000 2.063 274 K HA -0.146 4.174 4.320 0.000 0.000 0.208 274 K C 2.057 178.658 176.600 0.002 0.000 1.048 274 K CA 1.553 57.837 56.287 -0.005 0.000 0.928 274 K CB -0.126 32.361 32.500 -0.023 0.000 0.713 274 K HN 0.106 nan 8.250 nan 0.000 0.442 275 V N 1.620 121.533 119.914 -0.001 0.000 2.307 275 V HA -0.219 3.901 4.120 0.000 0.000 0.245 275 V C 2.481 178.593 176.094 0.030 0.000 1.045 275 V CA 1.576 63.877 62.300 0.002 0.000 1.024 275 V CB -0.400 31.418 31.823 -0.007 0.000 0.651 275 V HN 0.323 nan 8.190 nan 0.000 0.449 276 Q N -0.370 119.449 119.800 0.032 0.000 2.050 276 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 276 Q C 2.327 178.372 176.000 0.076 0.000 0.980 276 Q CA 1.656 57.487 55.803 0.047 0.000 0.840 276 Q CB -0.425 28.334 28.738 0.035 0.000 0.898 276 Q HN 0.561 nan 8.270 nan 0.000 0.424 277 L N 0.184 121.450 121.223 0.070 0.000 2.012 277 L HA -0.235 4.105 4.340 0.000 0.000 0.210 277 L C 2.469 179.441 176.870 0.171 0.000 1.073 277 L CA 1.065 55.962 54.840 0.096 0.000 0.748 277 L CB -0.479 41.617 42.059 0.062 0.000 0.891 277 L HN 0.203 nan 8.230 nan 0.000 0.431 278 L N -1.087 120.232 121.223 0.161 0.000 2.093 278 L HA -0.173 4.167 4.340 0.000 0.000 0.208 278 L C 2.807 179.907 176.870 0.384 0.000 1.085 278 L CA 1.000 56.014 54.840 0.290 0.000 0.755 278 L CB -0.422 41.720 42.059 0.138 0.000 0.904 278 L HN 0.188 nan 8.230 nan 0.000 0.435 279 R N -0.223 120.400 120.500 0.205 0.000 2.083 279 R HA -0.180 4.160 4.340 0.000 0.000 0.237 279 R C 2.218 178.632 176.300 0.191 0.000 1.137 279 R CA 1.542 57.741 56.100 0.166 0.000 0.951 279 R CB -0.481 29.872 30.300 0.088 0.000 0.851 279 R HN 0.391 nan 8.270 nan 0.000 0.434 280 N N 0.215 119.019 118.700 0.174 0.000 2.069 280 N HA -0.215 4.525 4.740 0.000 0.000 0.191 280 N C 1.639 177.264 175.510 0.193 0.000 1.031 280 N CA 1.468 54.606 53.050 0.147 0.000 0.852 280 N CB -0.183 38.378 38.487 0.123 0.000 1.018 280 N HN 0.306 nan 8.380 nan 0.000 0.423 281 W N 1.729 123.087 121.300 0.097 0.000 2.358 281 W HA -0.148 4.512 4.660 0.000 0.000 0.303 281 W C 2.415 179.045 176.519 0.186 0.000 1.208 281 W CA 1.683 59.099 57.345 0.118 0.000 1.274 281 W CB -0.976 28.530 29.460 0.076 0.000 1.138 281 W HN 0.204 nan 8.180 nan 0.000 0.515 282 H N 0.788 119.748 119.070 -0.184 0.000 2.421 282 H HA -0.150 4.406 4.556 0.000 0.000 0.298 282 H C 1.255 176.367 175.328 -0.361 0.000 1.087 282 H CA 1.837 57.545 56.048 -0.567 0.000 1.330 282 H CB -0.260 29.423 29.762 -0.131 0.000 1.388 282 H HN 0.449 nan 8.280 nan 0.000 0.526 283 Q N 0.007 119.728 119.800 -0.131 0.000 2.297 283 Q HA 0.129 4.469 4.340 0.000 0.000 0.265 283 Q C 0.025 175.920 176.000 -0.175 0.000 0.904 283 Q CA -0.042 55.684 55.803 -0.128 0.000 0.969 283 Q CB 0.323 29.057 28.738 -0.007 0.000 1.115 283 Q HN 0.205 nan 8.270 nan 0.000 0.433 284 L N -0.170 120.893 121.223 -0.266 0.000 3.360 284 L HA 0.354 4.694 4.340 0.000 0.000 0.303 284 L C -0.854 175.623 176.870 -0.655 0.000 1.218 284 L CA 0.069 54.696 54.840 -0.356 0.000 1.059 284 L CB 0.701 42.600 42.059 -0.266 0.000 1.468 284 L HN 0.329 nan 8.230 nan 0.000 0.614 285 H N -1.109 117.740 119.070 -0.368 0.000 2.954 285 H HA 0.514 5.070 4.556 0.000 0.000 0.361 285 H C -0.009 175.143 175.328 -0.293 0.000 1.122 285 H CA -0.512 55.343 56.048 -0.323 0.000 1.217 285 H CB 1.937 31.452 29.762 -0.412 0.000 1.776 285 H HN 0.023 nan 8.280 nan 0.000 0.533 286 G N 1.560 110.318 108.800 -0.070 0.000 2.484 286 G HA2 -0.036 3.924 3.960 0.000 0.000 0.235 286 G HA3 -0.036 3.924 3.960 0.000 0.000 0.235 286 G C 0.843 175.703 174.900 -0.067 0.000 1.282 286 G CA -0.187 44.875 45.100 -0.064 0.000 0.857 286 G HN 0.572 nan 8.290 nan 0.000 0.571 287 K N 0.920 121.272 120.400 -0.080 0.000 2.020 287 K HA -0.183 4.137 4.320 0.000 0.000 0.212 287 K C 2.466 179.104 176.600 0.063 0.000 1.050 287 K CA 1.912 58.138 56.287 -0.102 0.000 0.929 287 K CB -0.089 32.397 32.500 -0.024 0.000 0.714 287 K HN 0.568 nan 8.250 nan 0.000 0.443 288 K N 0.860 121.349 120.400 0.148 0.000 2.113 288 K HA -0.272 4.048 4.320 0.000 0.000 0.208 288 K C 2.108 178.816 176.600 0.182 0.000 1.047 288 K CA 1.947 58.355 56.287 0.202 0.000 0.928 288 K CB 0.032 32.607 32.500 0.126 0.000 0.716 288 K HN 0.111 nan 8.250 nan 0.000 0.446 289 E N 0.098 120.372 120.200 0.123 0.000 2.051 289 E HA -0.037 4.313 4.350 0.000 0.000 0.189 289 E C 1.684 178.368 176.600 0.139 0.000 0.979 289 E CA 1.273 57.750 56.400 0.128 0.000 0.803 289 E CB -0.255 29.527 29.700 0.138 0.000 0.761 289 E HN 0.325 nan 8.360 nan 0.000 0.451 290 A N -0.153 122.702 122.820 0.059 0.000 1.908 290 A HA -0.175 4.145 4.320 0.000 0.000 0.218 290 A C 2.046 179.813 177.584 0.305 0.000 1.181 290 A CA 1.629 53.724 52.037 0.098 0.000 0.627 290 A CB -1.059 17.787 19.000 -0.258 0.000 0.818 290 A HN 0.421 nan 8.150 nan 0.000 0.445 291 Y N 0.756 121.183 120.300 0.211 0.000 2.070 291 Y HA -0.207 4.343 4.550 0.000 0.000 0.279 291 Y C 2.403 178.406 175.900 0.172 0.000 1.134 291 Y CA 1.692 59.906 58.100 0.190 0.000 1.113 291 Y CB -0.811 37.720 38.460 0.118 0.000 0.981 291 Y HN 0.350 nan 8.280 nan 0.000 0.487 292 D N -1.165 119.431 120.400 0.327 0.000 2.116 292 D HA -0.201 4.439 4.640 0.000 0.000 0.193 292 D C 2.275 178.700 176.300 0.208 0.000 0.998 292 D CA 2.067 56.193 54.000 0.210 0.000 0.836 292 D CB -0.979 39.915 40.800 0.158 0.000 0.951 292 D HN 0.316 nan 8.370 nan 0.000 0.449 293 T N -0.107 114.603 114.554 0.260 0.000 2.674 293 T HA -0.152 4.198 4.350 0.000 0.000 0.265 293 T C 1.883 176.782 174.700 0.332 0.000 1.039 293 T CA 0.999 63.288 62.100 0.315 0.000 1.150 293 T CB -0.412 68.663 68.868 0.344 0.000 0.864 293 T HN 0.030 nan 8.240 nan 0.000 0.427 294 L N 0.632 122.038 121.223 0.305 0.000 2.027 294 L HA 0.156 4.496 4.340 0.000 0.000 0.206 294 L C 2.366 179.189 176.870 -0.078 0.000 1.074 294 L CA 1.582 56.368 54.840 -0.090 0.000 0.745 294 L CB -0.657 41.434 42.059 0.053 0.000 0.898 294 L HN 0.398 nan 8.230 nan 0.000 0.433 295 I N -0.599 120.021 120.570 0.083 0.000 2.163 295 I HA -0.350 3.820 4.170 0.000 0.000 0.243 295 I C 2.501 178.625 176.117 0.013 0.000 1.085 295 I CA 1.468 62.803 61.300 0.057 0.000 1.347 295 I CB -0.401 37.659 38.000 0.100 0.000 1.044 295 I HN 0.271 nan 8.210 nan 0.000 0.408 296 K N 0.207 120.631 120.400 0.040 0.000 2.063 296 K HA -0.263 4.057 4.320 0.000 0.000 0.208 296 K C 1.906 178.499 176.600 -0.012 0.000 1.048 296 K CA 1.802 58.107 56.287 0.030 0.000 0.928 296 K CB -0.321 32.220 32.500 0.068 0.000 0.713 296 K HN 0.397 nan 8.250 nan 0.000 0.442 297 D N 1.049 121.411 120.400 -0.062 0.000 2.097 297 D HA -0.143 4.497 4.640 0.000 0.000 0.197 297 D C 1.976 178.176 176.300 -0.167 0.000 0.984 297 D CA 1.011 54.923 54.000 -0.147 0.000 0.826 297 D CB 0.098 40.649 40.800 -0.416 0.000 0.973 297 D HN 0.123 nan 8.370 nan 0.000 0.460 298 L N 0.562 121.676 121.223 -0.182 0.000 2.093 298 L HA -0.120 4.220 4.340 0.000 0.000 0.208 298 L C 2.830 179.655 176.870 -0.075 0.000 1.085 298 L CA 0.868 55.627 54.840 -0.136 0.000 0.755 298 L CB -0.431 41.557 42.059 -0.119 0.000 0.904 298 L HN 0.020 nan 8.230 nan 0.000 0.435 299 K N 0.846 121.216 120.400 -0.051 0.000 2.009 299 K HA -0.226 4.094 4.320 0.000 0.000 0.210 299 K C 2.115 178.699 176.600 -0.027 0.000 1.049 299 K CA 1.655 57.925 56.287 -0.028 0.000 0.929 299 K CB 0.042 32.535 32.500 -0.012 0.000 0.714 299 K HN 0.241 nan 8.250 nan 0.000 0.440 300 K N -0.114 120.269 120.400 -0.027 0.000 2.097 300 K HA -0.087 4.233 4.320 0.000 0.000 0.205 300 K C 2.208 178.791 176.600 -0.029 0.000 1.050 300 K CA 1.082 57.356 56.287 -0.020 0.000 0.938 300 K CB -0.119 32.374 32.500 -0.012 0.000 0.718 300 K HN 0.195 nan 8.250 nan 0.000 0.442 301 A N 2.259 125.052 122.820 -0.046 0.000 1.877 301 A HA -0.197 4.123 4.320 0.000 0.000 0.216 301 A C 1.849 179.410 177.584 -0.039 0.000 1.186 301 A CA 1.620 53.629 52.037 -0.048 0.000 0.620 301 A CB -0.509 18.448 19.000 -0.072 0.000 0.822 301 A HN 0.212 nan 8.150 nan 0.000 0.443 302 N N 0.265 118.941 118.700 -0.041 0.000 2.069 302 N HA -0.128 4.612 4.740 0.000 0.000 0.191 302 N C 1.649 177.146 175.510 -0.023 0.000 1.031 302 N CA 1.507 54.538 53.050 -0.032 0.000 0.852 302 N CB -0.580 37.889 38.487 -0.030 0.000 1.018 302 N HN 0.507 nan 8.380 nan 0.000 0.423 303 L N 0.139 121.351 121.223 -0.019 0.000 2.083 303 L HA -0.170 4.170 4.340 0.000 0.000 0.209 303 L C 2.371 179.235 176.870 -0.010 0.000 1.083 303 L CA 0.825 55.658 54.840 -0.012 0.000 0.752 303 L CB -0.368 41.686 42.059 -0.008 0.000 0.899 303 L HN 0.227 nan 8.230 nan 0.000 0.433 304 C N -0.970 118.322 119.300 -0.012 0.000 2.429 304 C HA -0.149 4.311 4.460 0.000 0.000 0.277 304 C C 2.908 177.891 174.990 -0.011 0.000 1.262 304 C CA 1.296 60.307 59.018 -0.010 0.000 1.733 304 C CB -0.957 26.776 27.740 -0.012 0.000 2.010 304 C HN 0.513 nan 8.230 nan 0.000 0.483 305 T N 1.358 115.902 114.554 -0.016 0.000 2.821 305 T HA -0.066 4.284 4.350 0.000 0.000 0.267 305 T C 1.763 176.454 174.700 -0.014 0.000 1.046 305 T CA 1.027 63.117 62.100 -0.017 0.000 1.139 305 T CB -0.284 68.571 68.868 -0.023 0.000 0.871 305 T HN 0.441 nan 8.240 nan 0.000 0.454 306 L N 0.790 122.004 121.223 -0.015 0.000 2.012 306 L HA -0.159 4.181 4.340 0.000 0.000 0.210 306 L C 2.989 179.857 176.870 -0.004 0.000 1.073 306 L CA 1.402 56.234 54.840 -0.013 0.000 0.748 306 L CB -0.600 41.452 42.059 -0.012 0.000 0.891 306 L HN 0.251 nan 8.230 nan 0.000 0.431 307 A N -0.360 122.460 122.820 -0.000 0.000 1.940 307 A HA -0.241 4.079 4.320 0.000 0.000 0.219 307 A C 2.133 179.722 177.584 0.009 0.000 1.176 307 A CA 1.890 53.931 52.037 0.007 0.000 0.631 307 A CB -0.424 18.579 19.000 0.005 0.000 0.814 307 A HN 0.496 nan 8.150 nan 0.000 0.446 308 E N -0.436 119.765 120.200 0.003 0.000 2.072 308 E HA -0.120 4.230 4.350 0.000 0.000 0.190 308 E C 2.077 178.680 176.600 0.005 0.000 0.982 308 E CA 1.168 57.571 56.400 0.004 0.000 0.803 308 E CB -0.100 29.599 29.700 -0.001 0.000 0.755 308 E HN 0.559 nan 8.360 nan 0.000 0.453 309 K N 0.445 120.845 120.400 -0.001 0.000 2.103 309 K HA -0.049 4.271 4.320 0.000 0.000 0.204 309 K C 2.084 178.687 176.600 0.004 0.000 1.052 309 K CA 0.849 57.134 56.287 -0.004 0.000 0.945 309 K CB 0.020 32.510 32.500 -0.017 0.000 0.722 309 K HN 0.106 nan 8.250 nan 0.000 0.443 310 I N 0.959 121.536 120.570 0.011 0.000 2.353 310 I HA -0.257 3.913 4.170 0.000 0.000 0.248 310 I C 2.718 178.878 176.117 0.071 0.000 1.119 310 I CA 1.018 62.341 61.300 0.037 0.000 1.417 310 I CB -0.172 37.854 38.000 0.043 0.000 1.078 310 I HN 0.226 nan 8.210 nan 0.000 0.421 311 Q N 0.696 120.524 119.800 0.048 0.000 2.096 311 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 311 Q C 2.087 178.116 176.000 0.048 0.000 0.982 311 Q CA 2.319 58.150 55.803 0.047 0.000 0.850 311 Q CB -0.018 28.738 28.738 0.029 0.000 0.901 311 Q HN 0.429 nan 8.270 nan 0.000 0.422 312 T N 0.947 115.524 114.554 0.038 0.000 2.708 312 T HA -0.135 4.215 4.350 0.000 0.000 0.266 312 T C 1.759 176.492 174.700 0.055 0.000 1.037 312 T CA 1.460 63.581 62.100 0.035 0.000 1.146 312 T CB -0.213 68.668 68.868 0.021 0.000 0.865 312 T HN 0.263 nan 8.240 nan 0.000 0.435 313 I N 0.640 121.254 120.570 0.073 0.000 2.127 313 I HA -0.161 4.009 4.170 0.000 0.000 0.241 313 I C 2.281 178.507 176.117 0.182 0.000 1.075 313 I CA 1.368 62.741 61.300 0.121 0.000 1.334 313 I CB -0.390 37.675 38.000 0.107 0.000 1.040 313 I HN 0.217 nan 8.210 nan 0.000 0.405 314 I N 0.232 120.918 120.570 0.193 0.000 2.127 314 I HA -0.321 3.849 4.170 0.000 0.000 0.241 314 I C 2.441 178.588 176.117 0.049 0.000 1.075 314 I CA 1.637 63.011 61.300 0.122 0.000 1.334 314 I CB -0.411 37.644 38.000 0.093 0.000 1.040 314 I HN 0.206 nan 8.210 nan 0.000 0.405 315 L N 0.634 121.884 121.223 0.044 0.000 2.083 315 L HA -0.236 4.104 4.340 0.000 0.000 0.209 315 L C 2.654 179.539 176.870 0.024 0.000 1.083 315 L CA 1.387 56.242 54.840 0.024 0.000 0.752 315 L CB -0.663 41.408 42.059 0.021 0.000 0.899 315 L HN 0.264 nan 8.230 nan 0.000 0.433 316 K N 0.353 120.776 120.400 0.038 0.000 2.002 316 K HA -0.215 4.105 4.320 0.000 0.000 0.209 316 K C 1.598 178.219 176.600 0.034 0.000 1.048 316 K CA 2.048 58.356 56.287 0.036 0.000 0.930 316 K CB -0.080 32.446 32.500 0.045 0.000 0.714 316 K HN 0.236 nan 8.250 nan 0.000 0.438 317 D N 0.725 121.155 120.400 0.049 0.000 2.178 317 D HA -0.125 4.515 4.640 0.000 0.000 0.202 317 D C 1.864 178.159 176.300 -0.009 0.000 0.974 317 D CA 0.781 54.799 54.000 0.030 0.000 0.841 317 D CB -0.059 40.772 40.800 0.052 0.000 0.953 317 D HN 0.312 nan 8.370 nan 0.000 0.478 318 I N 0.760 121.319 120.570 -0.017 0.000 2.928 318 I HA -0.147 4.023 4.170 0.000 0.000 0.266 318 I C 1.468 177.575 176.117 -0.017 0.000 1.234 318 I CA 1.036 62.318 61.300 -0.031 0.000 1.483 318 I CB 0.188 38.167 38.000 -0.034 0.000 1.097 318 I HN -0.009 nan 8.210 nan 0.000 0.455 319 T N -3.654 110.896 114.554 -0.006 0.000 3.044 319 T HA 0.179 4.530 4.350 0.000 0.000 0.260 319 T C 0.781 175.480 174.700 -0.001 0.000 1.019 319 T CA -0.127 61.971 62.100 -0.003 0.000 0.921 319 T CB -0.069 68.799 68.868 0.001 0.000 1.053 319 T HN 0.147 nan 8.240 nan 0.000 0.533 320 S N 0.557 116.257 115.700 0.001 0.000 2.610 320 S HA 0.304 4.774 4.470 0.000 0.000 0.273 320 S C 0.159 174.759 174.600 -0.001 0.000 1.274 320 S CA -0.416 57.786 58.200 0.003 0.000 1.023 320 S CB 1.003 64.209 63.200 0.010 0.000 0.962 320 S HN 0.209 nan 8.310 nan 0.000 0.523 321 D N 1.527 121.927 120.400 0.001 0.000 2.355 321 D HA 0.236 4.876 4.640 0.000 0.000 0.206 321 D C 0.522 176.822 176.300 0.000 0.000 1.010 321 D CA 0.408 54.407 54.000 -0.001 0.000 0.875 321 D CB 0.260 41.060 40.800 -0.001 0.000 0.966 321 D HN 0.340 nan 8.370 nan 0.000 0.512 322 S N 0.165 115.867 115.700 0.004 0.000 2.655 322 S HA 0.186 4.656 4.470 0.000 0.000 0.265 322 S C 0.182 174.786 174.600 0.007 0.000 1.240 322 S CA -0.584 57.620 58.200 0.006 0.000 0.986 322 S CB 1.156 64.361 63.200 0.008 0.000 0.985 322 S HN 0.003 nan 8.310 nan 0.000 0.562 323 E N 1.299 121.504 120.200 0.009 0.000 2.415 323 E HA 0.085 4.435 4.350 0.000 0.000 0.262 323 E C -0.549 176.065 176.600 0.023 0.000 1.038 323 E CA 0.416 56.824 56.400 0.013 0.000 0.921 323 E CB 0.275 29.983 29.700 0.014 0.000 0.950 323 E HN 0.366 nan 8.360 nan 0.000 0.438 324 N N 2.331 121.051 118.700 0.033 0.000 2.757 324 N HA 0.017 4.757 4.740 0.000 0.000 0.296 324 N C -0.135 175.426 175.510 0.085 0.000 1.874 324 N CA 0.007 53.094 53.050 0.062 0.000 0.885 324 N CB 0.723 39.259 38.487 0.082 0.000 1.242 324 N HN 0.368 nan 8.380 nan 0.000 0.488 325 S N 1.004 116.740 115.700 0.059 0.000 2.571 325 S HA -0.146 4.324 4.470 0.000 0.000 0.245 325 S C 1.268 175.909 174.600 0.070 0.000 0.976 325 S CA 1.308 59.544 58.200 0.060 0.000 0.954 325 S CB -0.079 63.143 63.200 0.037 0.000 0.756 325 S HN 0.557 nan 8.310 nan 0.000 0.535 326 N N 0.091 118.836 118.700 0.075 0.000 2.373 326 N HA 0.055 4.795 4.740 0.000 0.000 0.181 326 N C 1.187 176.727 175.510 0.049 0.000 1.082 326 N CA 0.253 53.332 53.050 0.048 0.000 0.885 326 N CB -0.851 37.653 38.487 0.028 0.000 0.977 326 N HN 0.427 nan 8.380 nan 0.000 0.462 327 F N 2.214 122.163 119.950 -0.002 0.000 2.065 327 F HA -0.136 4.391 4.527 0.000 0.000 0.298 327 F C 2.550 178.349 175.800 -0.002 0.000 1.112 327 F CA 1.638 59.636 58.000 -0.002 0.000 1.212 327 F CB -0.146 38.852 39.000 -0.002 0.000 0.975 327 F HN 0.029 nan 8.300 nan 0.000 0.476 328 R N 0.552 121.072 120.500 0.034 0.000 2.083 328 R HA -0.199 4.141 4.340 0.000 0.000 0.237 328 R C 2.089 178.308 176.300 -0.136 0.000 1.137 328 R CA 2.008 58.083 56.100 -0.042 0.000 0.951 328 R CB -0.579 29.765 30.300 0.073 0.000 0.851 328 R HN 0.368 nan 8.270 nan 0.000 0.434 329 N N 0.733 119.380 118.700 -0.088 0.000 2.084 329 N HA -0.184 4.556 4.740 0.000 0.000 0.190 329 N C 1.613 177.044 175.510 -0.132 0.000 1.030 329 N CA 1.733 54.733 53.050 -0.083 0.000 0.849 329 N CB -0.229 38.230 38.487 -0.047 0.000 1.012 329 N HN 0.457 nan 8.380 nan 0.000 0.423 330 E N 0.853 120.942 120.200 -0.185 0.000 2.038 330 E HA -0.115 4.235 4.350 0.000 0.000 0.195 330 E C 2.081 178.526 176.600 -0.259 0.000 1.000 330 E CA 0.701 56.976 56.400 -0.209 0.000 0.803 330 E CB -0.010 29.556 29.700 -0.224 0.000 0.750 330 E HN 0.212 nan 8.360 nan 0.000 0.448 331 I N 1.430 121.744 120.570 -0.427 0.000 2.163 331 I HA -0.295 3.875 4.170 0.000 0.000 0.243 331 I C 2.381 178.389 176.117 -0.182 0.000 1.085 331 I CA 1.578 62.672 61.300 -0.343 0.000 1.347 331 I CB -1.033 36.699 38.000 -0.447 0.000 1.044 331 I HN 0.250 nan 8.210 nan 0.000 0.408 332 Q N 0.242 119.950 119.800 -0.152 0.000 2.124 332 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 332 Q C 2.328 178.285 176.000 -0.072 0.000 0.977 332 Q CA 2.085 57.836 55.803 -0.088 0.000 0.850 332 Q CB -0.168 28.531 28.738 -0.065 0.000 0.901 332 Q HN 0.625 nan 8.270 nan 0.000 0.429 333 S N 0.497 116.149 115.700 -0.081 0.000 2.402 333 S HA -0.069 4.401 4.470 0.000 0.000 0.229 333 S C 1.918 176.484 174.600 -0.057 0.000 1.021 333 S CA 0.574 58.737 58.200 -0.061 0.000 0.974 333 S CB -0.368 62.796 63.200 -0.059 0.000 0.800 333 S HN 0.300 nan 8.310 nan 0.000 0.484 334 L N 1.502 122.682 121.223 -0.071 0.000 2.275 334 L HA 0.074 4.414 4.340 0.000 0.000 0.215 334 L C 1.799 178.642 176.870 -0.045 0.000 1.119 334 L CA 0.903 55.708 54.840 -0.058 0.000 0.790 334 L CB -0.229 41.788 42.059 -0.068 0.000 0.919 334 L HN 0.515 nan 8.230 nan 0.000 0.443 335 V N -3.670 116.217 119.914 -0.045 0.000 3.070 335 V HA 0.267 4.387 4.120 0.000 0.000 0.345 335 V C 0.301 176.378 176.094 -0.028 0.000 1.403 335 V CA -0.674 61.606 62.300 -0.033 0.000 1.155 335 V CB 0.019 31.824 31.823 -0.030 0.000 1.140 335 V HN 0.029 nan 8.190 nan 0.000 0.505 336 L N 2.260 123.466 121.223 -0.029 0.000 2.540 336 L HA 0.414 4.754 4.340 0.000 0.000 0.276 336 L C 0.212 177.072 176.870 -0.017 0.000 1.212 336 L CA 1.295 56.121 54.840 -0.023 0.000 0.893 336 L CB 0.476 42.520 42.059 -0.024 0.000 1.138 336 L HN 0.788 nan 8.230 nan 0.000 0.491 337 E N 0.000 120.192 120.200 -0.014 0.000 2.725 337 E HA 0.000 4.350 4.350 0.000 0.000 0.291 337 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 337 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 337 E HN 0.000 nan 8.360 nan 0.000 0.440