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_G 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 0.006 0.000 1.280 223 N CA 0.000 53.053 53.050 0.005 0.000 0.885 223 N CB 0.000 38.490 38.487 0.004 0.000 1.341 224 L N 1.699 122.926 121.223 0.007 0.000 2.667 224 L HA 0.318 4.658 4.340 0.000 0.000 0.232 224 L C 1.364 178.240 176.870 0.009 0.000 1.138 224 L CA 0.571 55.416 54.840 0.008 0.000 0.921 224 L CB 0.031 42.095 42.059 0.008 0.000 1.180 224 L HN 0.205 nan 8.230 nan 0.000 0.487 225 S N -0.484 115.222 115.700 0.009 0.000 2.365 225 S HA -0.278 4.192 4.470 0.000 0.000 0.225 225 S C 1.482 176.091 174.600 0.014 0.000 1.039 225 S CA 1.850 60.057 58.200 0.012 0.000 1.033 225 S CB -0.292 62.915 63.200 0.013 0.000 0.887 225 S HN 0.426 nan 8.310 nan 0.000 0.447 226 D N 0.626 121.034 120.400 0.013 0.000 2.234 226 D HA 0.032 4.672 4.640 0.000 0.000 0.205 226 D C 1.744 178.052 176.300 0.013 0.000 0.962 226 D CA 0.511 54.519 54.000 0.013 0.000 0.855 226 D CB -0.011 40.796 40.800 0.012 0.000 0.951 226 D HN 0.265 nan 8.370 nan 0.000 0.500 227 V N 0.621 120.543 119.914 0.013 0.000 2.323 227 V HA -0.164 3.957 4.120 0.000 0.000 0.244 227 V C 1.696 177.803 176.094 0.022 0.000 1.041 227 V CA 1.636 63.945 62.300 0.015 0.000 1.025 227 V CB -0.384 31.447 31.823 0.012 0.000 0.656 227 V HN 0.205 nan 8.190 nan 0.000 0.451 228 D N -0.071 120.343 120.400 0.023 0.000 2.178 228 D HA -0.117 4.523 4.640 0.000 0.000 0.202 228 D C 1.937 178.270 176.300 0.056 0.000 0.974 228 D CA 0.938 54.958 54.000 0.032 0.000 0.841 228 D CB -0.147 40.663 40.800 0.018 0.000 0.953 228 D HN 0.357 nan 8.370 nan 0.000 0.478 229 L N 0.407 121.655 121.223 0.041 0.000 2.093 229 L HA -0.086 4.254 4.340 0.000 0.000 0.208 229 L C 2.200 179.098 176.870 0.047 0.000 1.085 229 L CA 1.478 56.349 54.840 0.051 0.000 0.755 229 L CB -0.672 41.387 42.059 0.000 0.000 0.904 229 L HN -0.122 nan 8.230 nan 0.000 0.435 230 S N -0.781 114.934 115.700 0.024 0.000 2.368 230 S HA -0.199 4.271 4.470 0.000 0.000 0.224 230 S C 2.070 176.680 174.600 0.016 0.000 1.029 230 S CA 1.414 59.619 58.200 0.008 0.000 0.988 230 S CB -0.195 63.009 63.200 0.007 0.000 0.838 230 S HN 0.541 nan 8.310 nan 0.000 0.462 231 K N -0.394 120.030 120.400 0.041 0.000 2.032 231 K HA -0.153 4.167 4.320 0.000 0.000 0.209 231 K C 2.066 178.715 176.600 0.082 0.000 1.048 231 K CA 1.816 58.133 56.287 0.050 0.000 0.927 231 K CB -0.503 32.030 32.500 0.055 0.000 0.712 231 K HN 0.546 nan 8.250 nan 0.000 0.441 232 Y N 1.938 122.224 120.300 -0.024 0.000 2.070 232 Y HA -0.226 4.324 4.550 0.000 0.000 0.280 232 Y C 1.870 177.757 175.900 -0.021 0.000 1.148 232 Y CA 1.354 59.441 58.100 -0.021 0.000 1.125 232 Y CB -0.347 38.090 38.460 -0.037 0.000 0.975 232 Y HN -0.072 nan 8.280 nan 0.000 0.492 233 I N -0.073 120.307 120.570 -0.316 0.000 2.361 233 I HA -0.266 3.904 4.170 0.000 0.000 0.251 233 I C 2.130 178.123 176.117 -0.207 0.000 1.133 233 I CA 1.806 62.871 61.300 -0.391 0.000 1.413 233 I CB -1.575 36.296 38.000 -0.216 0.000 1.073 233 I HN 0.306 nan 8.210 nan 0.000 0.424 234 T N 0.616 115.104 114.554 -0.110 0.000 2.746 234 T HA -0.147 4.203 4.350 0.000 0.000 0.267 234 T C 1.925 176.581 174.700 -0.073 0.000 1.039 234 T CA 1.968 64.026 62.100 -0.069 0.000 1.142 234 T CB -0.295 68.553 68.868 -0.032 0.000 0.866 234 T HN 0.346 nan 8.240 nan 0.000 0.444 235 T N 2.400 116.914 114.554 -0.066 0.000 2.746 235 T HA -0.051 4.299 4.350 0.000 0.000 0.267 235 T C 1.900 176.551 174.700 -0.082 0.000 1.039 235 T CA 0.795 62.869 62.100 -0.043 0.000 1.142 235 T CB -0.266 68.613 68.868 0.019 0.000 0.866 235 T HN 0.180 nan 8.240 nan 0.000 0.444 236 I N 1.785 122.257 120.570 -0.164 0.000 2.226 236 I HA -0.074 4.096 4.170 0.000 0.000 0.245 236 I C 2.918 178.945 176.117 -0.150 0.000 1.100 236 I CA 0.864 62.056 61.300 -0.179 0.000 1.374 236 I CB -1.743 36.089 38.000 -0.280 0.000 1.057 236 I HN 0.179 nan 8.210 nan 0.000 0.413 237 A N 0.906 123.645 122.820 -0.134 0.000 1.940 237 A HA -0.141 4.180 4.320 0.000 0.000 0.219 237 A C 2.459 179.996 177.584 -0.077 0.000 1.176 237 A CA 1.884 53.862 52.037 -0.097 0.000 0.631 237 A CB -1.365 17.592 19.000 -0.072 0.000 0.814 237 A HN 0.450 nan 8.150 nan 0.000 0.446 238 G N -1.623 107.136 108.800 -0.067 0.000 2.509 238 G HA2 0.065 4.025 3.960 0.000 0.000 0.218 238 G HA3 0.065 4.025 3.960 0.000 0.000 0.218 238 G C 1.053 175.922 174.900 -0.052 0.000 1.124 238 G CA 1.098 46.168 45.100 -0.050 0.000 0.776 238 G HN 0.400 nan 8.290 nan 0.000 0.547 239 V N 0.373 120.246 119.914 -0.067 0.000 3.319 239 V HA 0.468 4.588 4.120 0.000 0.000 0.317 239 V C 0.250 176.293 176.094 -0.085 0.000 1.411 239 V CA 0.246 62.506 62.300 -0.068 0.000 1.112 239 V CB -0.300 31.483 31.823 -0.067 0.000 1.031 239 V HN 0.253 nan 8.190 nan 0.000 0.448 240 M N 0.286 119.831 119.600 -0.090 0.000 2.550 240 M HA 0.416 4.896 4.480 0.000 0.000 0.292 240 M C -0.001 176.257 176.300 -0.069 0.000 1.221 240 M CA -0.429 54.812 55.300 -0.098 0.000 0.873 240 M CB 2.380 34.895 32.600 -0.143 0.000 1.727 240 M HN 0.115 nan 8.290 nan 0.000 0.459 241 T N -1.053 113.467 114.554 -0.058 0.000 2.874 241 T HA 0.313 4.663 4.350 0.000 0.000 0.281 241 T C 0.770 175.450 174.700 -0.035 0.000 0.994 241 T CA -0.811 61.265 62.100 -0.040 0.000 1.015 241 T CB 1.051 69.900 68.868 -0.031 0.000 1.028 241 T HN 0.633 nan 8.240 nan 0.000 0.523 242 L N 1.909 123.118 121.223 -0.024 0.000 2.043 242 L HA -0.050 4.290 4.340 0.000 0.000 0.212 242 L C 2.806 179.670 176.870 -0.010 0.000 1.075 242 L CA 2.601 57.432 54.840 -0.015 0.000 0.752 242 L CB -1.323 40.730 42.059 -0.010 0.000 0.891 242 L HN 0.980 nan 8.230 nan 0.000 0.432 243 S N -1.456 114.238 115.700 -0.010 0.000 2.368 243 S HA -0.279 4.191 4.470 0.000 0.000 0.224 243 S C 2.076 176.674 174.600 -0.004 0.000 1.029 243 S CA 1.412 59.609 58.200 -0.005 0.000 0.988 243 S CB -0.499 62.697 63.200 -0.006 0.000 0.838 243 S HN 0.707 nan 8.310 nan 0.000 0.462 244 Q N 0.201 119.992 119.800 -0.016 0.000 2.084 244 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 244 Q C 2.067 178.060 176.000 -0.011 0.000 0.978 244 Q CA 1.921 57.711 55.803 -0.022 0.000 0.844 244 Q CB -0.234 28.474 28.738 -0.051 0.000 0.898 244 Q HN 0.537 nan 8.270 nan 0.000 0.426 245 V N 1.184 121.085 119.914 -0.022 0.000 2.343 245 V HA -0.255 3.865 4.120 0.000 0.000 0.247 245 V C 2.209 178.334 176.094 0.051 0.000 1.051 245 V CA 2.068 64.368 62.300 0.001 0.000 1.036 245 V CB -0.467 31.346 31.823 -0.017 0.000 0.654 245 V HN 0.334 nan 8.190 nan 0.000 0.451 246 K N 0.188 120.605 120.400 0.028 0.000 2.057 246 K HA -0.127 4.193 4.320 0.000 0.000 0.207 246 K C 2.255 178.872 176.600 0.028 0.000 1.049 246 K CA 1.523 57.825 56.287 0.026 0.000 0.931 246 K CB -0.679 31.830 32.500 0.015 0.000 0.714 246 K HN 0.558 nan 8.250 nan 0.000 0.440 247 G N 0.810 109.631 108.800 0.035 0.000 2.418 247 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 247 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 247 G C 1.336 176.270 174.900 0.056 0.000 1.158 247 G CA 0.510 45.632 45.100 0.037 0.000 0.771 247 G HN 0.244 nan 8.290 nan 0.000 0.545 248 F N 2.012 121.898 119.950 -0.106 0.000 2.075 248 F HA -0.132 4.395 4.527 0.000 0.000 0.297 248 F C 2.768 178.467 175.800 -0.168 0.000 1.113 248 F CA 1.961 59.862 58.000 -0.164 0.000 1.218 248 F CB -0.548 38.297 39.000 -0.259 0.000 0.984 248 F HN 0.074 nan 8.300 nan 0.000 0.472 249 V N -0.728 119.068 119.914 -0.198 0.000 2.515 249 V HA -0.173 3.947 4.120 0.000 0.000 0.250 249 V C 2.384 178.410 176.094 -0.114 0.000 1.058 249 V CA 1.838 64.001 62.300 -0.228 0.000 1.064 249 V CB -1.029 30.799 31.823 0.009 0.000 0.675 249 V HN 0.339 nan 8.190 nan 0.000 0.461 250 R N 0.588 121.047 120.500 -0.068 0.000 2.081 250 R HA -0.068 4.272 4.340 0.000 0.000 0.235 250 R C 2.487 178.754 176.300 -0.054 0.000 1.131 250 R CA 1.941 58.020 56.100 -0.036 0.000 0.960 250 R CB -0.345 29.946 30.300 -0.015 0.000 0.856 250 R HN 0.524 nan 8.270 nan 0.000 0.436 251 K N -0.054 120.286 120.400 -0.101 0.000 2.283 251 K HA -0.012 4.308 4.320 0.000 0.000 0.202 251 K C 0.416 176.950 176.600 -0.110 0.000 1.048 251 K CA 0.707 56.937 56.287 -0.096 0.000 0.948 251 K CB 0.201 32.642 32.500 -0.098 0.000 0.742 251 K HN 0.165 nan 8.250 nan 0.000 0.458 252 N N -0.152 118.452 118.700 -0.161 0.000 2.541 252 N HA 0.100 4.840 4.740 0.000 0.000 0.297 252 N C 0.013 175.655 175.510 0.219 0.000 1.503 252 N CA 0.386 53.425 53.050 -0.017 0.000 0.919 252 N CB 1.670 40.020 38.487 -0.230 0.000 1.305 252 N HN 0.280 nan 8.380 nan 0.000 0.501 253 G N -0.374 108.491 108.800 0.108 0.000 2.176 253 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 253 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 253 G C -0.116 174.814 174.900 0.049 0.000 0.986 253 G CA -0.284 44.865 45.100 0.082 0.000 0.643 253 G HN 0.209 nan 8.290 nan 0.000 0.522 254 V N 2.690 122.642 119.914 0.063 0.000 2.320 254 V HA 0.393 4.513 4.120 0.000 0.000 0.265 254 V C 0.563 176.673 176.094 0.027 0.000 1.048 254 V CA -0.580 61.751 62.300 0.051 0.000 0.865 254 V CB 0.492 32.364 31.823 0.082 0.000 1.043 254 V HN 0.609 nan 8.190 nan 0.000 0.474 255 N N 3.164 121.874 118.700 0.017 0.000 2.479 255 N HA 0.046 4.786 4.740 0.000 0.000 0.257 255 N C 0.697 176.215 175.510 0.012 0.000 1.232 255 N CA -0.418 52.638 53.050 0.011 0.000 0.920 255 N CB 0.635 39.126 38.487 0.005 0.000 1.105 255 N HN 0.505 nan 8.380 nan 0.000 0.444 256 E N 0.720 120.925 120.200 0.009 0.000 2.301 256 E HA -0.274 4.076 4.350 0.000 0.000 0.202 256 E C 1.642 178.247 176.600 0.009 0.000 1.017 256 E CA 1.931 58.337 56.400 0.009 0.000 0.831 256 E CB -0.349 29.354 29.700 0.006 0.000 0.742 256 E HN 0.730 nan 8.360 nan 0.000 0.491 257 A N 1.343 124.168 122.820 0.008 0.000 1.835 257 A HA -0.264 4.056 4.320 0.000 0.000 0.215 257 A C 1.918 179.508 177.584 0.010 0.000 1.199 257 A CA 1.788 53.829 52.037 0.007 0.000 0.615 257 A CB -0.371 18.632 19.000 0.005 0.000 0.838 257 A HN 0.118 nan 8.150 nan 0.000 0.444 258 K N -0.462 119.946 120.400 0.013 0.000 2.147 258 K HA -0.067 4.253 4.320 0.000 0.000 0.205 258 K C 1.816 178.429 176.600 0.021 0.000 1.049 258 K CA 1.389 57.686 56.287 0.017 0.000 0.936 258 K CB -0.413 32.100 32.500 0.022 0.000 0.722 258 K HN 0.575 nan 8.250 nan 0.000 0.446 259 I N 1.302 121.885 120.570 0.021 0.000 2.142 259 I HA -0.278 3.892 4.170 0.000 0.000 0.240 259 I C 1.781 177.908 176.117 0.016 0.000 1.078 259 I CA 1.291 62.604 61.300 0.022 0.000 1.343 259 I CB -0.323 37.689 38.000 0.019 0.000 1.046 259 I HN 0.093 nan 8.210 nan 0.000 0.405 260 D N 0.609 121.017 120.400 0.013 0.000 2.117 260 D HA -0.229 4.411 4.640 0.000 0.000 0.197 260 D C 2.042 178.348 176.300 0.010 0.000 0.987 260 D CA 1.191 55.197 54.000 0.010 0.000 0.829 260 D CB -0.213 40.591 40.800 0.008 0.000 0.961 260 D HN 0.354 nan 8.370 nan 0.000 0.460 261 E N 0.158 120.364 120.200 0.010 0.000 2.070 261 E HA -0.198 4.152 4.350 0.000 0.000 0.197 261 E C 2.187 178.794 176.600 0.012 0.000 1.004 261 E CA 0.942 57.348 56.400 0.010 0.000 0.805 261 E CB -0.157 29.550 29.700 0.011 0.000 0.744 261 E HN 0.291 nan 8.360 nan 0.000 0.451 262 I N 0.718 121.297 120.570 0.016 0.000 2.252 262 I HA -0.230 3.940 4.170 0.000 0.000 0.245 262 I C 2.744 178.870 176.117 0.014 0.000 1.102 262 I CA 1.086 62.396 61.300 0.017 0.000 1.385 262 I CB -0.267 37.748 38.000 0.024 0.000 1.064 262 I HN 0.121 nan 8.210 nan 0.000 0.414 263 K N 1.080 121.487 120.400 0.012 0.000 2.147 263 K HA -0.197 4.124 4.320 0.000 0.000 0.205 263 K C 1.540 178.144 176.600 0.007 0.000 1.049 263 K CA 1.756 58.048 56.287 0.009 0.000 0.936 263 K CB -0.011 32.494 32.500 0.009 0.000 0.722 263 K HN 0.214 nan 8.250 nan 0.000 0.446 264 N N 0.866 119.571 118.700 0.007 0.000 2.422 264 N HA -0.046 4.694 4.740 0.000 0.000 0.181 264 N C 0.606 176.119 175.510 0.006 0.000 1.080 264 N CA 0.622 53.675 53.050 0.006 0.000 0.893 264 N CB 0.260 38.750 38.487 0.005 0.000 0.973 264 N HN 0.199 nan 8.380 nan 0.000 0.456 265 D N -0.088 120.316 120.400 0.007 0.000 2.323 265 D HA 0.070 4.710 4.640 0.000 0.000 0.209 265 D C -0.294 176.009 176.300 0.006 0.000 0.973 265 D CA 0.732 54.736 54.000 0.007 0.000 0.874 265 D CB 0.147 40.952 40.800 0.008 0.000 0.930 265 D HN 0.199 nan 8.370 nan 0.000 0.521 266 N N 0.349 119.052 118.700 0.006 0.000 2.687 266 N HA 0.061 4.801 4.740 0.000 0.000 0.275 266 N C 0.986 176.498 175.510 0.003 0.000 1.789 266 N CA 0.013 53.066 53.050 0.004 0.000 0.806 266 N CB 1.735 40.225 38.487 0.005 0.000 1.256 266 N HN -0.141 nan 8.380 nan 0.000 0.500 267 V N 0.486 120.402 119.914 0.003 0.000 2.358 267 V HA -0.274 3.846 4.120 0.000 0.000 0.246 267 V C 2.631 178.725 176.094 0.001 0.000 1.047 267 V CA 1.789 64.090 62.300 0.002 0.000 1.035 267 V CB -0.384 31.440 31.823 0.002 0.000 0.658 267 V HN 0.527 nan 8.190 nan 0.000 0.452 268 Q N 0.399 120.200 119.800 0.001 0.000 2.096 268 Q HA -0.114 4.226 4.340 0.000 0.000 0.197 268 Q C 0.757 176.757 176.000 -0.001 0.000 0.964 268 Q CA 1.526 57.328 55.803 -0.000 0.000 0.838 268 Q CB -0.213 28.525 28.738 -0.000 0.000 0.906 268 Q HN 0.502 nan 8.270 nan 0.000 0.444 269 D N 1.499 121.899 120.400 -0.000 0.000 2.500 269 D HA 0.043 4.683 4.640 0.000 0.000 0.219 269 D C 0.622 176.921 176.300 -0.002 0.000 1.137 269 D CA 0.086 54.085 54.000 -0.001 0.000 0.946 269 D CB 1.218 42.017 40.800 -0.001 0.000 1.022 269 D HN 0.310 nan 8.370 nan 0.000 0.518 270 T N 0.916 115.468 114.554 -0.003 0.000 2.915 270 T HA -0.117 4.233 4.350 0.000 0.000 0.269 270 T C 1.762 176.458 174.700 -0.007 0.000 1.071 270 T CA 1.449 63.546 62.100 -0.004 0.000 1.132 270 T CB 0.087 68.951 68.868 -0.006 0.000 0.878 270 T HN 0.248 nan 8.240 nan 0.000 0.479 271 A N 1.151 123.966 122.820 -0.008 0.000 1.902 271 A HA -0.016 4.304 4.320 0.000 0.000 0.217 271 A C 2.241 179.820 177.584 -0.009 0.000 1.181 271 A CA 2.023 54.053 52.037 -0.012 0.000 0.623 271 A CB -0.892 18.101 19.000 -0.012 0.000 0.818 271 A HN 0.604 nan 8.150 nan 0.000 0.443 272 E N -0.180 120.017 120.200 -0.004 0.000 2.204 272 E HA -0.174 4.176 4.350 0.000 0.000 0.194 272 E C 2.051 178.653 176.600 0.004 0.000 0.989 272 E CA 1.451 57.850 56.400 -0.001 0.000 0.824 272 E CB -0.317 29.383 29.700 0.001 0.000 0.756 272 E HN 0.696 nan 8.360 nan 0.000 0.477 273 Q N 0.188 119.990 119.800 0.004 0.000 2.030 273 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 273 Q C 1.979 177.986 176.000 0.012 0.000 0.986 273 Q CA 1.937 57.745 55.803 0.009 0.000 0.843 273 Q CB 0.001 28.742 28.738 0.006 0.000 0.904 273 Q HN 0.172 nan 8.270 nan 0.000 0.420 274 K N -0.560 119.841 120.400 0.002 0.000 2.063 274 K HA -0.155 4.165 4.320 0.000 0.000 0.208 274 K C 2.046 178.649 176.600 0.005 0.000 1.048 274 K CA 1.557 57.843 56.287 -0.002 0.000 0.928 274 K CB -0.118 32.370 32.500 -0.021 0.000 0.713 274 K HN 0.106 nan 8.250 nan 0.000 0.442 275 V N 1.533 121.447 119.914 0.000 0.000 2.307 275 V HA -0.215 3.905 4.120 0.000 0.000 0.245 275 V C 2.426 178.537 176.094 0.029 0.000 1.045 275 V CA 1.566 63.867 62.300 0.001 0.000 1.024 275 V CB -0.367 31.450 31.823 -0.010 0.000 0.651 275 V HN 0.320 nan 8.190 nan 0.000 0.449 276 Q N -0.415 119.403 119.800 0.031 0.000 2.079 276 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 276 Q C 2.311 178.354 176.000 0.072 0.000 0.974 276 Q CA 1.501 57.331 55.803 0.044 0.000 0.840 276 Q CB -0.397 28.360 28.738 0.032 0.000 0.898 276 Q HN 0.552 nan 8.270 nan 0.000 0.430 277 L N 0.150 121.415 121.223 0.070 0.000 2.012 277 L HA -0.222 4.118 4.340 0.000 0.000 0.210 277 L C 2.433 179.408 176.870 0.175 0.000 1.073 277 L CA 1.069 55.968 54.840 0.099 0.000 0.748 277 L CB -0.486 41.615 42.059 0.071 0.000 0.891 277 L HN 0.194 nan 8.230 nan 0.000 0.431 278 L N -1.042 120.282 121.223 0.168 0.000 2.141 278 L HA -0.166 4.174 4.340 0.000 0.000 0.209 278 L C 2.785 179.876 176.870 0.368 0.000 1.094 278 L CA 0.960 55.980 54.840 0.299 0.000 0.763 278 L CB -0.406 41.750 42.059 0.161 0.000 0.908 278 L HN 0.186 nan 8.230 nan 0.000 0.437 279 R N -0.197 120.421 120.500 0.197 0.000 2.073 279 R HA -0.177 4.163 4.340 0.000 0.000 0.234 279 R C 2.224 178.630 176.300 0.177 0.000 1.134 279 R CA 1.546 57.741 56.100 0.158 0.000 0.952 279 R CB -0.486 29.861 30.300 0.079 0.000 0.850 279 R HN 0.396 nan 8.270 nan 0.000 0.433 280 N N 0.312 119.107 118.700 0.158 0.000 2.120 280 N HA -0.216 4.524 4.740 0.000 0.000 0.188 280 N C 1.688 177.291 175.510 0.155 0.000 1.024 280 N CA 1.435 54.559 53.050 0.123 0.000 0.852 280 N CB -0.159 38.389 38.487 0.101 0.000 1.003 280 N HN 0.302 nan 8.380 nan 0.000 0.424 281 W N 1.791 123.136 121.300 0.074 0.000 2.358 281 W HA -0.149 4.511 4.660 -0.000 0.000 0.303 281 W C 2.420 179.016 176.519 0.127 0.000 1.208 281 W CA 1.723 59.121 57.345 0.088 0.000 1.274 281 W CB -1.009 28.524 29.460 0.122 0.000 1.138 281 W HN 0.202 nan 8.180 nan 0.000 0.515 282 H N -0.210 118.767 119.070 -0.154 0.000 2.421 282 H HA -0.096 4.460 4.556 0.000 0.000 0.298 282 H C 1.008 176.105 175.328 -0.385 0.000 1.087 282 H CA 1.548 57.293 56.048 -0.505 0.000 1.330 282 H CB -0.074 29.640 29.762 -0.080 0.000 1.388 282 H HN 0.154 nan 8.280 nan 0.000 0.526 283 Q N 0.456 120.161 119.800 -0.159 0.000 2.247 283 Q HA 0.105 4.445 4.340 0.000 0.000 0.234 283 Q C 0.846 176.706 176.000 -0.233 0.000 0.899 283 Q CA 0.134 55.846 55.803 -0.151 0.000 0.951 283 Q CB 0.385 29.102 28.738 -0.036 0.000 1.057 283 Q HN 0.543 nan 8.270 nan 0.000 0.444 284 L N -0.925 120.068 121.223 -0.383 0.000 3.360 284 L HA 0.231 4.571 4.340 0.000 0.000 0.303 284 L C -0.492 175.977 176.870 -0.668 0.000 1.218 284 L CA 0.111 54.667 54.840 -0.473 0.000 1.059 284 L CB 0.684 42.429 42.059 -0.523 0.000 1.468 284 L HN 0.146 nan 8.230 nan 0.000 0.614 285 H N -0.571 118.281 119.070 -0.363 0.000 2.974 285 H HA 0.347 4.903 4.556 0.000 0.000 0.366 285 H C -0.119 175.043 175.328 -0.278 0.000 1.155 285 H CA -0.563 55.297 56.048 -0.314 0.000 1.186 285 H CB 2.175 31.699 29.762 -0.397 0.000 1.799 285 H HN 0.068 nan 8.280 nan 0.000 0.541 286 G N 1.632 110.432 108.800 0.000 0.000 2.484 286 G HA2 -0.026 3.934 3.960 0.000 0.000 0.235 286 G HA3 -0.026 3.934 3.960 0.000 0.000 0.235 286 G C 0.709 175.583 174.900 -0.044 0.000 1.282 286 G CA -0.201 44.883 45.100 -0.027 0.000 0.857 286 G HN 0.530 nan 8.290 nan 0.000 0.571 287 K N 1.191 121.570 120.400 -0.036 0.000 2.020 287 K HA -0.182 4.138 4.320 0.000 0.000 0.212 287 K C 2.359 179.057 176.600 0.162 0.000 1.050 287 K CA 1.775 58.059 56.287 -0.006 0.000 0.929 287 K CB -0.154 32.406 32.500 0.099 0.000 0.714 287 K HN 0.476 nan 8.250 nan 0.000 0.443 288 K N 1.348 121.855 120.400 0.180 0.000 2.074 288 K HA -0.211 4.109 4.320 0.000 0.000 0.209 288 K C 2.121 178.817 176.600 0.160 0.000 1.048 288 K CA 1.726 58.127 56.287 0.191 0.000 0.926 288 K CB -0.107 32.454 32.500 0.101 0.000 0.713 288 K HN 0.200 nan 8.250 nan 0.000 0.444 289 E N -0.454 119.794 120.200 0.079 0.000 2.086 289 E HA -0.038 4.312 4.350 0.000 0.000 0.190 289 E C 1.844 178.468 176.600 0.040 0.000 0.975 289 E CA 0.905 57.317 56.400 0.020 0.000 0.813 289 E CB -0.106 29.557 29.700 -0.060 0.000 0.768 289 E HN 0.353 nan 8.360 nan 0.000 0.457 290 A N 0.567 123.393 122.820 0.011 0.000 1.892 290 A HA -0.219 4.101 4.320 0.000 0.000 0.218 290 A C 2.063 179.838 177.584 0.318 0.000 1.188 290 A CA 1.550 53.659 52.037 0.120 0.000 0.631 290 A CB -0.992 17.874 19.000 -0.223 0.000 0.822 290 A HN 0.307 nan 8.150 nan 0.000 0.447 291 Y N 0.577 121.002 120.300 0.208 0.000 2.070 291 Y HA -0.214 4.336 4.550 0.000 0.000 0.279 291 Y C 2.482 178.482 175.900 0.167 0.000 1.134 291 Y CA 1.744 59.958 58.100 0.190 0.000 1.113 291 Y CB -0.607 37.921 38.460 0.113 0.000 0.981 291 Y HN 0.328 nan 8.280 nan 0.000 0.487 292 D N -0.947 119.640 120.400 0.313 0.000 2.116 292 D HA -0.180 4.460 4.640 0.000 0.000 0.193 292 D C 2.139 178.555 176.300 0.194 0.000 0.998 292 D CA 2.158 56.275 54.000 0.195 0.000 0.836 292 D CB -0.692 40.187 40.800 0.132 0.000 0.951 292 D HN 0.303 nan 8.370 nan 0.000 0.449 293 T N 1.048 115.742 114.554 0.234 0.000 2.674 293 T HA -0.133 4.217 4.350 0.000 0.000 0.265 293 T C 1.914 176.831 174.700 0.361 0.000 1.039 293 T CA 0.602 62.874 62.100 0.287 0.000 1.150 293 T CB -0.379 68.654 68.868 0.275 0.000 0.864 293 T HN 0.006 nan 8.240 nan 0.000 0.427 294 L N 0.940 122.377 121.223 0.357 0.000 2.017 294 L HA 0.052 4.392 4.340 0.000 0.000 0.208 294 L C 2.179 179.024 176.870 -0.041 0.000 1.073 294 L CA 1.499 56.334 54.840 -0.007 0.000 0.745 294 L CB -0.719 41.392 42.059 0.088 0.000 0.894 294 L HN 0.282 nan 8.230 nan 0.000 0.432 295 I N -0.479 120.153 120.570 0.103 0.000 2.127 295 I HA -0.374 3.796 4.170 0.000 0.000 0.241 295 I C 2.587 178.723 176.117 0.031 0.000 1.075 295 I CA 1.750 63.096 61.300 0.077 0.000 1.334 295 I CB -0.413 37.661 38.000 0.124 0.000 1.040 295 I HN 0.285 nan 8.210 nan 0.000 0.405 296 K N 0.487 120.921 120.400 0.057 0.000 2.103 296 K HA -0.274 4.046 4.320 0.000 0.000 0.207 296 K C 1.981 178.587 176.600 0.010 0.000 1.048 296 K CA 1.882 58.195 56.287 0.043 0.000 0.930 296 K CB -0.183 32.361 32.500 0.072 0.000 0.716 296 K HN 0.359 nan 8.250 nan 0.000 0.444 297 D N 0.460 120.847 120.400 -0.022 0.000 2.097 297 D HA -0.160 4.480 4.640 0.000 0.000 0.197 297 D C 1.983 178.199 176.300 -0.139 0.000 0.984 297 D CA 1.038 54.978 54.000 -0.100 0.000 0.826 297 D CB 0.104 40.708 40.800 -0.328 0.000 0.973 297 D HN 0.220 nan 8.370 nan 0.000 0.460 298 L N 0.629 121.755 121.223 -0.162 0.000 2.093 298 L HA -0.125 4.215 4.340 0.000 0.000 0.208 298 L C 2.812 179.643 176.870 -0.065 0.000 1.085 298 L CA 0.824 55.589 54.840 -0.125 0.000 0.755 298 L CB -0.408 41.585 42.059 -0.110 0.000 0.904 298 L HN 0.027 nan 8.230 nan 0.000 0.435 299 K N 0.800 121.177 120.400 -0.039 0.000 2.026 299 K HA -0.210 4.110 4.320 0.000 0.000 0.208 299 K C 2.122 178.711 176.600 -0.019 0.000 1.048 299 K CA 1.520 57.796 56.287 -0.019 0.000 0.929 299 K CB 0.067 32.566 32.500 -0.003 0.000 0.713 299 K HN 0.224 nan 8.250 nan 0.000 0.439 300 K N -0.100 120.288 120.400 -0.019 0.000 2.097 300 K HA -0.087 4.233 4.320 0.000 0.000 0.205 300 K C 2.185 178.772 176.600 -0.023 0.000 1.050 300 K CA 1.101 57.380 56.287 -0.014 0.000 0.938 300 K CB -0.102 32.395 32.500 -0.006 0.000 0.718 300 K HN 0.194 nan 8.250 nan 0.000 0.442 301 A N 2.126 124.922 122.820 -0.039 0.000 1.898 301 A HA -0.180 4.140 4.320 0.000 0.000 0.216 301 A C 1.829 179.392 177.584 -0.035 0.000 1.181 301 A CA 1.524 53.535 52.037 -0.043 0.000 0.620 301 A CB -0.454 18.506 19.000 -0.067 0.000 0.819 301 A HN 0.214 nan 8.150 nan 0.000 0.442 302 N N 0.280 118.958 118.700 -0.036 0.000 2.104 302 N HA -0.109 4.631 4.740 0.000 0.000 0.190 302 N C 1.658 177.156 175.510 -0.020 0.000 1.024 302 N CA 1.403 54.436 53.050 -0.028 0.000 0.853 302 N CB -0.537 37.934 38.487 -0.027 0.000 1.008 302 N HN 0.505 nan 8.380 nan 0.000 0.424 303 L N 0.115 121.329 121.223 -0.015 0.000 2.083 303 L HA -0.156 4.184 4.340 0.000 0.000 0.209 303 L C 2.356 179.222 176.870 -0.008 0.000 1.083 303 L CA 0.776 55.611 54.840 -0.009 0.000 0.752 303 L CB -0.358 41.698 42.059 -0.005 0.000 0.899 303 L HN 0.219 nan 8.230 nan 0.000 0.433 304 C N -0.828 118.466 119.300 -0.010 0.000 2.429 304 C HA -0.142 4.318 4.460 0.000 0.000 0.277 304 C C 2.901 177.886 174.990 -0.009 0.000 1.262 304 C CA 1.337 60.350 59.018 -0.008 0.000 1.733 304 C CB -0.876 26.858 27.740 -0.010 0.000 2.010 304 C HN 0.522 nan 8.230 nan 0.000 0.483 305 T N 1.282 115.827 114.554 -0.014 0.000 2.857 305 T HA -0.042 4.308 4.350 0.000 0.000 0.266 305 T C 1.750 176.442 174.700 -0.013 0.000 1.048 305 T CA 0.929 63.020 62.100 -0.015 0.000 1.139 305 T CB -0.253 68.603 68.868 -0.021 0.000 0.874 305 T HN 0.431 nan 8.240 nan 0.000 0.455 306 L N 0.911 122.126 121.223 -0.013 0.000 2.012 306 L HA -0.155 4.185 4.340 0.000 0.000 0.210 306 L C 3.017 179.885 176.870 -0.003 0.000 1.073 306 L CA 1.455 56.288 54.840 -0.012 0.000 0.748 306 L CB -0.622 41.431 42.059 -0.011 0.000 0.891 306 L HN 0.250 nan 8.230 nan 0.000 0.431 307 A N -0.401 122.420 122.820 0.001 0.000 1.940 307 A HA -0.242 4.078 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 1.910 53.952 52.037 0.008 0.000 0.631 307 A CB -0.433 18.571 19.000 0.007 0.000 0.814 307 A HN 0.500 nan 8.150 nan 0.000 0.446 308 E N -0.550 119.652 120.200 0.003 0.000 2.072 308 E HA -0.122 4.229 4.350 0.000 0.000 0.190 308 E C 2.088 178.691 176.600 0.006 0.000 0.982 308 E CA 1.222 57.625 56.400 0.004 0.000 0.803 308 E CB -0.089 29.610 29.700 -0.001 0.000 0.755 308 E HN 0.564 nan 8.360 nan 0.000 0.453 309 K N 0.445 120.845 120.400 -0.001 0.000 2.062 309 K HA -0.052 4.268 4.320 0.000 0.000 0.205 309 K C 2.023 178.624 176.600 0.003 0.000 1.051 309 K CA 0.859 57.144 56.287 -0.005 0.000 0.941 309 K CB 0.035 32.525 32.500 -0.018 0.000 0.719 309 K HN 0.066 nan 8.250 nan 0.000 0.440 310 I N 0.870 121.446 120.570 0.009 0.000 2.353 310 I HA -0.272 3.898 4.170 0.000 0.000 0.248 310 I C 2.668 178.827 176.117 0.070 0.000 1.119 310 I CA 1.024 62.345 61.300 0.035 0.000 1.417 310 I CB -0.152 37.873 38.000 0.043 0.000 1.078 310 I HN 0.241 nan 8.210 nan 0.000 0.421 311 Q N 0.658 120.487 119.800 0.048 0.000 2.096 311 Q HA -0.227 4.114 4.340 0.000 0.000 0.204 311 Q C 2.064 178.094 176.000 0.049 0.000 0.982 311 Q CA 2.475 58.307 55.803 0.047 0.000 0.850 311 Q CB -0.067 28.689 28.738 0.029 0.000 0.901 311 Q HN 0.415 nan 8.270 nan 0.000 0.422 312 T N 0.870 115.447 114.554 0.038 0.000 2.777 312 T HA -0.098 4.252 4.350 0.000 0.000 0.266 312 T C 1.753 176.485 174.700 0.053 0.000 1.040 312 T CA 1.377 63.497 62.100 0.035 0.000 1.141 312 T CB -0.177 68.703 68.868 0.020 0.000 0.868 312 T HN 0.271 nan 8.240 nan 0.000 0.444 313 I N 0.724 121.336 120.570 0.070 0.000 2.142 313 I HA -0.149 4.021 4.170 0.000 0.000 0.240 313 I C 2.277 178.498 176.117 0.174 0.000 1.078 313 I CA 1.337 62.706 61.300 0.115 0.000 1.343 313 I CB -0.406 37.654 38.000 0.099 0.000 1.046 313 I HN 0.210 nan 8.210 nan 0.000 0.405 314 I N 0.385 121.068 120.570 0.189 0.000 2.127 314 I HA -0.321 3.849 4.170 0.000 0.000 0.241 314 I C 2.477 178.627 176.117 0.055 0.000 1.075 314 I CA 1.660 63.038 61.300 0.130 0.000 1.334 314 I CB -0.449 37.611 38.000 0.100 0.000 1.040 314 I HN 0.221 nan 8.210 nan 0.000 0.405 315 L N 0.540 121.791 121.223 0.047 0.000 2.083 315 L HA -0.233 4.107 4.340 0.000 0.000 0.209 315 L C 2.651 179.536 176.870 0.026 0.000 1.083 315 L CA 1.372 56.228 54.840 0.026 0.000 0.752 315 L CB -0.616 41.456 42.059 0.023 0.000 0.899 315 L HN 0.260 nan 8.230 nan 0.000 0.433 316 K N 0.329 120.753 120.400 0.040 0.000 2.002 316 K HA -0.208 4.112 4.320 0.000 0.000 0.209 316 K C 1.661 178.282 176.600 0.035 0.000 1.048 316 K CA 1.992 58.301 56.287 0.037 0.000 0.930 316 K CB 0.000 32.527 32.500 0.045 0.000 0.714 316 K HN 0.233 nan 8.250 nan 0.000 0.438 317 D N 0.596 121.027 120.400 0.052 0.000 2.178 317 D HA -0.131 4.509 4.640 0.000 0.000 0.202 317 D C 1.821 178.119 176.300 -0.003 0.000 0.974 317 D CA 0.775 54.796 54.000 0.035 0.000 0.841 317 D CB -0.046 40.791 40.800 0.062 0.000 0.953 317 D HN 0.304 nan 8.370 nan 0.000 0.478 318 I N 0.819 121.383 120.570 -0.011 0.000 2.928 318 I HA -0.153 4.017 4.170 0.000 0.000 0.266 318 I C 1.549 177.658 176.117 -0.014 0.000 1.234 318 I CA 1.079 62.363 61.300 -0.026 0.000 1.483 318 I CB 0.181 38.163 38.000 -0.030 0.000 1.097 318 I HN 0.004 nan 8.210 nan 0.000 0.455 319 T N -3.608 110.944 114.554 -0.003 0.000 3.044 319 T HA 0.158 4.508 4.350 0.000 0.000 0.260 319 T C 0.801 175.502 174.700 0.001 0.000 1.019 319 T CA -0.101 61.998 62.100 -0.001 0.000 0.921 319 T CB -0.076 68.794 68.868 0.002 0.000 1.053 319 T HN 0.153 nan 8.240 nan 0.000 0.533 320 S N 0.719 116.420 115.700 0.003 0.000 2.601 320 S HA 0.261 4.731 4.470 0.000 0.000 0.271 320 S C 0.437 175.037 174.600 0.000 0.000 1.305 320 S CA -0.532 57.671 58.200 0.005 0.000 1.022 320 S CB 0.709 63.916 63.200 0.011 0.000 0.940 320 S HN 0.257 nan 8.310 nan 0.000 0.525 321 D N 1.934 122.335 120.400 0.001 0.000 2.327 321 D HA 0.156 4.796 4.640 0.000 0.000 0.205 321 D C 0.548 176.849 176.300 0.001 0.000 0.989 321 D CA 0.389 54.389 54.000 -0.000 0.000 0.873 321 D CB -0.108 40.692 40.800 -0.000 0.000 0.955 321 D HN 0.376 nan 8.370 nan 0.000 0.515 322 S N 0.653 116.356 115.700 0.004 0.000 2.624 322 S HA 0.142 4.612 4.470 0.000 0.000 0.263 322 S C 0.314 174.918 174.600 0.008 0.000 1.287 322 S CA -0.536 57.668 58.200 0.006 0.000 0.990 322 S CB 1.615 64.820 63.200 0.009 0.000 0.950 322 S HN 0.058 nan 8.310 nan 0.000 0.561 323 E N 0.809 121.014 120.200 0.009 0.000 2.415 323 E HA 0.003 4.353 4.350 0.000 0.000 0.262 323 E C -0.881 175.733 176.600 0.023 0.000 1.038 323 E CA 0.485 56.892 56.400 0.013 0.000 0.921 323 E CB 0.091 29.799 29.700 0.013 0.000 0.950 323 E HN 0.517 nan 8.360 nan 0.000 0.438 324 N N 2.411 121.131 118.700 0.033 0.000 2.757 324 N HA 0.138 4.878 4.740 0.000 0.000 0.296 324 N C -0.471 175.089 175.510 0.083 0.000 1.874 324 N CA -0.141 52.945 53.050 0.060 0.000 0.885 324 N CB 0.964 39.500 38.487 0.081 0.000 1.242 324 N HN 0.285 nan 8.380 nan 0.000 0.488 325 S N 0.330 116.065 115.700 0.058 0.000 2.520 325 S HA -0.171 4.299 4.470 0.000 0.000 0.249 325 S C 1.643 176.285 174.600 0.070 0.000 0.983 325 S CA 1.029 59.265 58.200 0.059 0.000 0.958 325 S CB -0.290 62.932 63.200 0.036 0.000 0.750 325 S HN 0.658 nan 8.310 nan 0.000 0.527 326 N N 0.876 119.621 118.700 0.075 0.000 2.422 326 N HA 0.027 4.767 4.740 0.000 0.000 0.181 326 N C 1.151 176.694 175.510 0.055 0.000 1.080 326 N CA 0.128 53.208 53.050 0.051 0.000 0.893 326 N CB -0.768 37.739 38.487 0.033 0.000 0.973 326 N HN 0.392 nan 8.380 nan 0.000 0.456 327 F N 2.025 121.974 119.950 -0.002 0.000 2.069 327 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 327 F C 2.555 178.354 175.800 -0.002 0.000 1.113 327 F CA 1.535 59.534 58.000 -0.002 0.000 1.214 327 F CB -0.132 38.867 39.000 -0.002 0.000 0.978 327 F HN 0.001 nan 8.300 nan 0.000 0.474 328 R N 0.611 121.158 120.500 0.078 0.000 2.083 328 R HA -0.199 4.141 4.340 0.000 0.000 0.237 328 R C 2.098 178.323 176.300 -0.124 0.000 1.137 328 R CA 1.943 58.035 56.100 -0.013 0.000 0.951 328 R CB -0.651 29.701 30.300 0.087 0.000 0.851 328 R HN 0.399 nan 8.270 nan 0.000 0.434 329 N N 0.696 119.349 118.700 -0.078 0.000 2.120 329 N HA -0.183 4.557 4.740 0.000 0.000 0.188 329 N C 1.649 177.083 175.510 -0.127 0.000 1.024 329 N CA 1.579 54.583 53.050 -0.077 0.000 0.852 329 N CB -0.187 38.275 38.487 -0.041 0.000 1.003 329 N HN 0.433 nan 8.380 nan 0.000 0.424 330 E N 0.812 120.904 120.200 -0.180 0.000 2.038 330 E HA -0.120 4.230 4.350 0.000 0.000 0.195 330 E C 2.103 178.546 176.600 -0.262 0.000 1.000 330 E CA 0.746 57.021 56.400 -0.207 0.000 0.803 330 E CB -0.002 29.566 29.700 -0.220 0.000 0.750 330 E HN 0.219 nan 8.360 nan 0.000 0.448 331 I N 1.529 121.837 120.570 -0.436 0.000 2.163 331 I HA -0.294 3.876 4.170 0.000 0.000 0.243 331 I C 2.396 178.403 176.117 -0.183 0.000 1.085 331 I CA 1.515 62.604 61.300 -0.351 0.000 1.347 331 I CB -1.242 36.491 38.000 -0.445 0.000 1.044 331 I HN 0.240 nan 8.210 nan 0.000 0.408 332 Q N 0.362 120.072 119.800 -0.150 0.000 2.096 332 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 332 Q C 2.384 178.341 176.000 -0.071 0.000 0.982 332 Q CA 1.831 57.583 55.803 -0.085 0.000 0.850 332 Q CB -0.346 28.354 28.738 -0.063 0.000 0.901 332 Q HN 0.482 nan 8.270 nan 0.000 0.422 333 S N 1.334 116.987 115.700 -0.079 0.000 2.383 333 S HA -0.091 4.379 4.470 0.000 0.000 0.229 333 S C 2.025 176.591 174.600 -0.057 0.000 1.030 333 S CA 0.848 59.011 58.200 -0.061 0.000 1.002 333 S CB -0.224 62.938 63.200 -0.063 0.000 0.829 333 S HN 0.301 nan 8.310 nan 0.000 0.467 334 L N 0.529 121.710 121.223 -0.071 0.000 2.362 334 L HA 0.065 4.405 4.340 0.000 0.000 0.219 334 L C 1.436 178.280 176.870 -0.045 0.000 1.134 334 L CA 0.640 55.445 54.840 -0.058 0.000 0.807 334 L CB -0.082 41.935 42.059 -0.069 0.000 0.927 334 L HN 0.176 nan 8.230 nan 0.000 0.447 335 V N 0.011 119.898 119.914 -0.044 0.000 3.166 335 V HA 0.188 4.308 4.120 0.000 0.000 0.332 335 V C 0.403 176.482 176.094 -0.026 0.000 1.434 335 V CA -0.367 61.914 62.300 -0.032 0.000 1.121 335 V CB 0.851 32.655 31.823 -0.032 0.000 1.062 335 V HN 0.123 nan 8.190 nan 0.000 0.489 336 L N 2.219 123.426 121.223 -0.027 0.000 2.499 336 L HA 0.308 4.648 4.340 0.000 0.000 0.273 336 L C 0.157 177.018 176.870 -0.015 0.000 1.195 336 L CA 1.204 56.031 54.840 -0.021 0.000 0.882 336 L CB 0.420 42.465 42.059 -0.022 0.000 1.133 336 L HN 0.603 nan 8.230 nan 0.000 0.483 337 E N 0.000 120.193 120.200 -0.011 0.000 2.725 337 E HA 0.000 4.350 4.350 0.000 0.000 0.291 337 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 337 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 337 E HN 0.000 nan 8.360 nan 0.000 0.440