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_E 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 0.000 175.513 175.510 0.005 0.000 1.280 223 N CA 0.000 53.053 53.050 0.004 0.000 0.885 223 N CB 0.000 38.489 38.487 0.004 0.000 1.341 224 L N 1.830 123.056 121.223 0.006 0.000 2.700 224 L HA 0.241 4.581 4.340 0.000 0.000 0.234 224 L C 1.960 178.835 176.870 0.009 0.000 1.156 224 L CA 0.347 55.192 54.840 0.007 0.000 0.946 224 L CB 0.113 42.176 42.059 0.007 0.000 1.216 224 L HN 0.227 nan 8.230 nan 0.000 0.493 225 S N 0.686 116.391 115.700 0.008 0.000 2.370 225 S HA -0.276 4.194 4.470 0.000 0.000 0.226 225 S C 1.517 176.124 174.600 0.011 0.000 1.033 225 S CA 2.271 60.477 58.200 0.010 0.000 1.011 225 S CB 0.043 63.249 63.200 0.011 0.000 0.852 225 S HN 0.527 nan 8.310 nan 0.000 0.457 226 D N -0.527 119.879 120.400 0.009 0.000 2.234 226 D HA 0.027 4.667 4.640 0.000 0.000 0.205 226 D C 1.821 178.126 176.300 0.009 0.000 0.962 226 D CA 0.781 54.785 54.000 0.007 0.000 0.855 226 D CB 0.063 40.866 40.800 0.006 0.000 0.951 226 D HN 0.316 nan 8.370 nan 0.000 0.500 227 V N 0.674 120.595 119.914 0.011 0.000 2.307 227 V HA -0.175 3.945 4.120 0.000 0.000 0.245 227 V C 1.714 177.821 176.094 0.021 0.000 1.045 227 V CA 1.731 64.039 62.300 0.013 0.000 1.024 227 V CB -0.391 31.438 31.823 0.011 0.000 0.651 227 V HN 0.218 nan 8.190 nan 0.000 0.449 228 D N -0.108 120.306 120.400 0.024 0.000 2.178 228 D HA -0.118 4.522 4.640 0.000 0.000 0.202 228 D C 1.943 178.280 176.300 0.063 0.000 0.974 228 D CA 0.968 54.990 54.000 0.036 0.000 0.841 228 D CB -0.170 40.643 40.800 0.022 0.000 0.953 228 D HN 0.365 nan 8.370 nan 0.000 0.478 229 L N 0.369 121.618 121.223 0.044 0.000 2.093 229 L HA -0.074 4.266 4.340 0.000 0.000 0.208 229 L C 2.180 179.069 176.870 0.033 0.000 1.085 229 L CA 1.470 56.338 54.840 0.047 0.000 0.755 229 L CB -0.611 41.439 42.059 -0.015 0.000 0.904 229 L HN -0.141 nan 8.230 nan 0.000 0.435 230 S N -0.838 114.870 115.700 0.015 0.000 2.368 230 S HA -0.172 4.298 4.470 0.000 0.000 0.224 230 S C 2.053 176.658 174.600 0.009 0.000 1.029 230 S CA 1.269 59.468 58.200 -0.002 0.000 0.988 230 S CB -0.171 63.029 63.200 0.000 0.000 0.838 230 S HN 0.524 nan 8.310 nan 0.000 0.462 231 K N -0.361 120.062 120.400 0.038 0.000 2.032 231 K HA -0.151 4.169 4.320 0.000 0.000 0.209 231 K C 2.055 178.706 176.600 0.086 0.000 1.048 231 K CA 1.766 58.084 56.287 0.050 0.000 0.927 231 K CB -0.481 32.053 32.500 0.057 0.000 0.712 231 K HN 0.523 nan 8.250 nan 0.000 0.441 232 Y N 1.770 122.060 120.300 -0.016 0.000 2.114 232 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 232 Y C 1.852 177.748 175.900 -0.006 0.000 1.143 232 Y CA 1.275 59.369 58.100 -0.010 0.000 1.135 232 Y CB -0.509 37.938 38.460 -0.021 0.000 0.980 232 Y HN -0.057 nan 8.280 nan 0.000 0.499 233 I N -0.459 119.885 120.570 -0.377 0.000 2.361 233 I HA -0.306 3.864 4.170 0.000 0.000 0.251 233 I C 2.176 178.165 176.117 -0.212 0.000 1.133 233 I CA 1.716 62.770 61.300 -0.411 0.000 1.413 233 I CB -0.536 37.325 38.000 -0.232 0.000 1.073 233 I HN 0.251 nan 8.210 nan 0.000 0.424 234 T N -0.092 114.393 114.554 -0.115 0.000 2.746 234 T HA -0.167 4.183 4.350 0.000 0.000 0.267 234 T C 1.912 176.572 174.700 -0.067 0.000 1.039 234 T CA 1.974 64.034 62.100 -0.067 0.000 1.142 234 T CB -0.274 68.576 68.868 -0.030 0.000 0.866 234 T HN 0.357 nan 8.240 nan 0.000 0.444 235 T N 2.384 116.904 114.554 -0.057 0.000 2.708 235 T HA -0.038 4.312 4.350 0.000 0.000 0.266 235 T C 1.916 176.579 174.700 -0.062 0.000 1.037 235 T CA 0.767 62.851 62.100 -0.027 0.000 1.146 235 T CB -0.251 68.643 68.868 0.043 0.000 0.865 235 T HN 0.186 nan 8.240 nan 0.000 0.435 236 I N 1.802 122.289 120.570 -0.138 0.000 2.179 236 I HA -0.093 4.077 4.170 0.000 0.000 0.242 236 I C 2.932 178.971 176.117 -0.132 0.000 1.088 236 I CA 1.007 62.215 61.300 -0.153 0.000 1.357 236 I CB -1.740 36.110 38.000 -0.250 0.000 1.051 236 I HN 0.176 nan 8.210 nan 0.000 0.409 237 A N 0.940 123.688 122.820 -0.121 0.000 1.978 237 A HA -0.133 4.188 4.320 0.000 0.000 0.220 237 A C 2.435 179.979 177.584 -0.067 0.000 1.170 237 A CA 1.880 53.865 52.037 -0.087 0.000 0.636 237 A CB -1.324 17.637 19.000 -0.065 0.000 0.810 237 A HN 0.459 nan 8.150 nan 0.000 0.448 238 G N -0.756 108.009 108.800 -0.058 0.000 2.598 238 G HA2 0.090 4.050 3.960 0.000 0.000 0.215 238 G HA3 0.090 4.050 3.960 0.000 0.000 0.215 238 G C 1.071 175.945 174.900 -0.043 0.000 1.131 238 G CA 1.244 46.319 45.100 -0.042 0.000 0.785 238 G HN 1.085 nan 8.290 nan 0.000 0.539 239 V N -3.032 116.848 119.914 -0.057 0.000 3.214 239 V HA 0.593 4.713 4.120 0.000 0.000 0.330 239 V C 0.255 176.304 176.094 -0.075 0.000 1.403 239 V CA -0.346 61.920 62.300 -0.057 0.000 1.143 239 V CB -0.661 31.130 31.823 -0.054 0.000 1.098 239 V HN 0.154 nan 8.190 nan 0.000 0.463 240 M N 1.431 120.984 119.600 -0.079 0.000 2.550 240 M HA 0.544 5.024 4.480 0.000 0.000 0.292 240 M C -0.015 176.249 176.300 -0.060 0.000 1.221 240 M CA -0.368 54.880 55.300 -0.086 0.000 0.873 240 M CB 2.694 35.220 32.600 -0.124 0.000 1.727 240 M HN 0.278 nan 8.290 nan 0.000 0.459 241 T N -1.079 113.445 114.554 -0.050 0.000 2.874 241 T HA 0.311 4.661 4.350 0.000 0.000 0.281 241 T C 0.764 175.446 174.700 -0.029 0.000 0.994 241 T CA -0.845 61.235 62.100 -0.034 0.000 1.015 241 T CB 1.110 69.963 68.868 -0.026 0.000 1.028 241 T HN 0.624 nan 8.240 nan 0.000 0.523 242 L N 1.869 123.081 121.223 -0.020 0.000 2.042 242 L HA -0.065 4.275 4.340 0.000 0.000 0.210 242 L C 2.723 179.589 176.870 -0.007 0.000 1.076 242 L CA 2.681 57.514 54.840 -0.012 0.000 0.749 242 L CB -1.405 40.649 42.059 -0.008 0.000 0.893 242 L HN 0.987 nan 8.230 nan 0.000 0.432 243 S N -1.593 114.102 115.700 -0.008 0.000 2.387 243 S HA -0.255 4.216 4.470 0.000 0.000 0.226 243 S C 2.012 176.611 174.600 -0.001 0.000 1.026 243 S CA 1.072 59.270 58.200 -0.003 0.000 0.972 243 S CB -0.654 62.544 63.200 -0.004 0.000 0.814 243 S HN 0.699 nan 8.310 nan 0.000 0.477 244 Q N 0.699 120.493 119.800 -0.011 0.000 2.050 244 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 244 Q C 2.094 178.094 176.000 0.000 0.000 0.980 244 Q CA 1.987 57.782 55.803 -0.014 0.000 0.840 244 Q CB -0.327 28.387 28.738 -0.041 0.000 0.898 244 Q HN 0.518 nan 8.270 nan 0.000 0.424 245 V N 1.119 121.026 119.914 -0.012 0.000 2.343 245 V HA -0.266 3.854 4.120 0.000 0.000 0.247 245 V C 2.216 178.339 176.094 0.047 0.000 1.051 245 V CA 2.102 64.408 62.300 0.009 0.000 1.036 245 V CB -0.475 31.342 31.823 -0.011 0.000 0.654 245 V HN 0.340 nan 8.190 nan 0.000 0.451 246 K N 0.144 120.559 120.400 0.025 0.000 2.032 246 K HA -0.138 4.182 4.320 0.000 0.000 0.209 246 K C 2.256 178.866 176.600 0.017 0.000 1.048 246 K CA 1.567 57.866 56.287 0.020 0.000 0.927 246 K CB -0.730 31.777 32.500 0.012 0.000 0.712 246 K HN 0.557 nan 8.250 nan 0.000 0.441 247 G N 0.870 109.686 108.800 0.026 0.000 2.421 247 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 247 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 247 G C 1.350 176.267 174.900 0.028 0.000 1.171 247 G CA 0.679 45.794 45.100 0.025 0.000 0.775 247 G HN 0.267 nan 8.290 nan 0.000 0.543 248 F N 2.058 121.941 119.950 -0.111 0.000 2.075 248 F HA -0.145 4.382 4.527 0.000 0.000 0.297 248 F C 2.774 178.465 175.800 -0.182 0.000 1.113 248 F CA 2.117 60.013 58.000 -0.173 0.000 1.218 248 F CB -0.579 38.263 39.000 -0.264 0.000 0.984 248 F HN 0.076 nan 8.300 nan 0.000 0.472 249 V N -0.655 119.082 119.914 -0.295 0.000 2.626 249 V HA -0.165 3.955 4.120 0.000 0.000 0.252 249 V C 2.424 178.430 176.094 -0.146 0.000 1.067 249 V CA 1.981 64.104 62.300 -0.294 0.000 1.081 249 V CB -1.269 30.546 31.823 -0.012 0.000 0.686 249 V HN 0.396 nan 8.190 nan 0.000 0.468 250 R N 0.873 121.315 120.500 -0.097 0.000 2.081 250 R HA -0.090 4.250 4.340 0.000 0.000 0.235 250 R C 2.391 178.650 176.300 -0.070 0.000 1.131 250 R CA 1.820 57.889 56.100 -0.051 0.000 0.960 250 R CB -0.315 29.969 30.300 -0.027 0.000 0.856 250 R HN 0.536 nan 8.270 nan 0.000 0.436 251 K N -0.330 119.996 120.400 -0.124 0.000 2.365 251 K HA 0.003 4.323 4.320 0.000 0.000 0.199 251 K C 0.188 176.714 176.600 -0.122 0.000 1.045 251 K CA 0.794 57.014 56.287 -0.112 0.000 0.962 251 K CB 0.226 32.658 32.500 -0.113 0.000 0.759 251 K HN 0.218 nan 8.250 nan 0.000 0.469 252 N N -0.118 118.476 118.700 -0.176 0.000 2.598 252 N HA 0.098 4.838 4.740 0.000 0.000 0.309 252 N C -0.011 175.636 175.510 0.229 0.000 1.645 252 N CA 0.377 53.416 53.050 -0.017 0.000 0.936 252 N CB 1.687 40.044 38.487 -0.215 0.000 1.323 252 N HN 0.280 nan 8.380 nan 0.000 0.497 253 G N -0.356 108.512 108.800 0.113 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 -0.080 174.854 174.900 0.057 0.000 0.986 253 G CA -0.276 44.876 45.100 0.087 0.000 0.643 253 G HN 0.215 nan 8.290 nan 0.000 0.522 254 V N 2.493 122.448 119.914 0.068 0.000 2.320 254 V HA 0.340 4.460 4.120 0.000 0.000 0.265 254 V C 0.356 176.467 176.094 0.027 0.000 1.048 254 V CA -1.320 61.014 62.300 0.056 0.000 0.865 254 V CB 0.814 32.690 31.823 0.088 0.000 1.043 254 V HN 0.334 nan 8.190 nan 0.000 0.474 255 N N 3.481 122.192 118.700 0.018 0.000 2.454 255 N HA 0.013 4.754 4.740 0.000 0.000 0.254 255 N C 1.243 176.760 175.510 0.011 0.000 1.228 255 N CA 0.033 53.089 53.050 0.010 0.000 0.900 255 N CB 0.871 39.362 38.487 0.006 0.000 1.089 255 N HN 0.587 nan 8.380 nan 0.000 0.449 256 E N 1.251 121.456 120.200 0.008 0.000 2.301 256 E HA -0.261 4.089 4.350 0.000 0.000 0.202 256 E C 1.529 178.134 176.600 0.008 0.000 1.017 256 E CA 1.691 58.096 56.400 0.007 0.000 0.831 256 E CB -0.030 29.673 29.700 0.005 0.000 0.742 256 E HN 0.673 nan 8.360 nan 0.000 0.491 257 A N 1.291 124.115 122.820 0.007 0.000 1.834 257 A HA -0.250 4.070 4.320 0.000 0.000 0.216 257 A C 2.008 179.598 177.584 0.010 0.000 1.203 257 A CA 1.496 53.537 52.037 0.007 0.000 0.621 257 A CB -0.367 18.636 19.000 0.005 0.000 0.841 257 A HN -0.018 nan 8.150 nan 0.000 0.446 258 K N -0.177 120.230 120.400 0.013 0.000 2.152 258 K HA -0.073 4.247 4.320 0.000 0.000 0.206 258 K C 1.817 178.430 176.600 0.022 0.000 1.048 258 K CA 1.233 57.531 56.287 0.018 0.000 0.933 258 K CB -0.633 31.881 32.500 0.025 0.000 0.721 258 K HN 0.668 nan 8.250 nan 0.000 0.447 259 I N 0.988 121.570 120.570 0.021 0.000 2.179 259 I HA -0.287 3.883 4.170 0.000 0.000 0.242 259 I C 1.575 177.702 176.117 0.016 0.000 1.088 259 I CA 1.334 62.646 61.300 0.021 0.000 1.357 259 I CB -0.324 37.686 38.000 0.018 0.000 1.051 259 I HN 0.073 nan 8.210 nan 0.000 0.409 260 D N 0.559 120.967 120.400 0.012 0.000 2.117 260 D HA -0.199 4.441 4.640 0.000 0.000 0.198 260 D C 2.049 178.355 176.300 0.010 0.000 0.982 260 D CA 0.911 54.917 54.000 0.009 0.000 0.828 260 D CB -0.373 40.432 40.800 0.007 0.000 0.967 260 D HN 0.326 nan 8.370 nan 0.000 0.464 261 E N 0.733 120.939 120.200 0.010 0.000 2.097 261 E HA -0.180 4.170 4.350 0.000 0.000 0.196 261 E C 2.232 178.839 176.600 0.012 0.000 1.000 261 E CA 0.784 57.190 56.400 0.010 0.000 0.804 261 E CB -0.169 29.537 29.700 0.010 0.000 0.740 261 E HN 0.307 nan 8.360 nan 0.000 0.454 262 I N 0.770 121.349 120.570 0.015 0.000 2.286 262 I HA -0.229 3.941 4.170 0.000 0.000 0.245 262 I C 2.796 178.921 176.117 0.014 0.000 1.104 262 I CA 1.061 62.371 61.300 0.017 0.000 1.397 262 I CB -0.272 37.743 38.000 0.025 0.000 1.072 262 I HN 0.076 nan 8.210 nan 0.000 0.417 263 K N 1.099 121.506 120.400 0.012 0.000 2.097 263 K HA -0.185 4.135 4.320 0.000 0.000 0.206 263 K C 1.538 178.143 176.600 0.007 0.000 1.049 263 K CA 1.619 57.912 56.287 0.009 0.000 0.933 263 K CB 0.009 32.514 32.500 0.008 0.000 0.717 263 K HN 0.294 nan 8.250 nan 0.000 0.442 264 N N 0.868 119.572 118.700 0.007 0.000 2.422 264 N HA -0.051 4.689 4.740 0.000 0.000 0.181 264 N C 0.302 175.815 175.510 0.005 0.000 1.080 264 N CA 0.756 53.810 53.050 0.005 0.000 0.893 264 N CB 0.251 38.741 38.487 0.005 0.000 0.973 264 N HN 0.258 nan 8.380 nan 0.000 0.456 265 D N 0.167 120.571 120.400 0.007 0.000 2.347 265 D HA 0.077 4.717 4.640 0.000 0.000 0.213 265 D C -0.090 176.214 176.300 0.006 0.000 0.985 265 D CA 0.691 54.695 54.000 0.006 0.000 0.879 265 D CB 0.159 40.964 40.800 0.008 0.000 0.919 265 D HN 0.099 nan 8.370 nan 0.000 0.526 266 N N 0.131 118.834 118.700 0.006 0.000 2.711 266 N HA 0.064 4.804 4.740 0.000 0.000 0.263 266 N C 0.476 175.988 175.510 0.003 0.000 1.667 266 N CA 0.068 53.121 53.050 0.004 0.000 0.785 266 N CB 1.878 40.368 38.487 0.005 0.000 1.231 266 N HN -0.118 nan 8.380 nan 0.000 0.503 267 V N 0.845 120.760 119.914 0.003 0.000 2.358 267 V HA -0.272 3.848 4.120 0.000 0.000 0.246 267 V C 2.065 178.160 176.094 0.001 0.000 1.047 267 V CA 1.807 64.108 62.300 0.002 0.000 1.035 267 V CB -0.140 31.684 31.823 0.002 0.000 0.658 267 V HN 0.412 nan 8.190 nan 0.000 0.452 268 Q N 0.170 119.971 119.800 0.001 0.000 2.096 268 Q HA -0.011 4.329 4.340 0.000 0.000 0.197 268 Q C 1.168 177.167 176.000 -0.001 0.000 0.964 268 Q CA 1.060 56.863 55.803 0.000 0.000 0.838 268 Q CB -0.327 28.411 28.738 0.000 0.000 0.906 268 Q HN 0.491 nan 8.270 nan 0.000 0.444 269 D N 0.978 121.378 120.400 -0.000 0.000 2.524 269 D HA 0.053 4.693 4.640 0.000 0.000 0.222 269 D C 0.482 176.782 176.300 -0.001 0.000 1.142 269 D CA 0.150 54.149 54.000 -0.001 0.000 0.973 269 D CB 0.662 41.462 40.800 -0.000 0.000 1.025 269 D HN 0.316 nan 8.370 nan 0.000 0.519 270 T N 0.006 114.559 114.554 -0.002 0.000 2.915 270 T HA -0.090 4.260 4.350 0.000 0.000 0.269 270 T C 1.856 176.552 174.700 -0.005 0.000 1.071 270 T CA 0.941 63.039 62.100 -0.003 0.000 1.132 270 T CB 0.055 68.920 68.868 -0.004 0.000 0.878 270 T HN 0.193 nan 8.240 nan 0.000 0.479 271 A N 1.780 124.595 122.820 -0.007 0.000 1.902 271 A HA -0.053 4.267 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 1.938 53.969 52.037 -0.010 0.000 0.623 271 A CB -0.868 18.125 19.000 -0.011 0.000 0.818 271 A HN 0.583 nan 8.150 nan 0.000 0.443 272 E N -0.044 120.153 120.200 -0.004 0.000 2.150 272 E HA -0.169 4.181 4.350 0.000 0.000 0.193 272 E C 2.061 178.663 176.600 0.004 0.000 0.985 272 E CA 1.493 57.893 56.400 -0.001 0.000 0.814 272 E CB -0.344 29.356 29.700 0.001 0.000 0.752 272 E HN 0.694 nan 8.360 nan 0.000 0.466 273 Q N 0.129 119.932 119.800 0.004 0.000 2.061 273 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 273 Q C 2.103 178.110 176.000 0.012 0.000 0.984 273 Q CA 1.876 57.684 55.803 0.009 0.000 0.846 273 Q CB -0.068 28.674 28.738 0.007 0.000 0.902 273 Q HN 0.228 nan 8.270 nan 0.000 0.421 274 K N -0.284 120.118 120.400 0.003 0.000 2.063 274 K HA -0.147 4.173 4.320 0.000 0.000 0.208 274 K C 2.081 178.685 176.600 0.007 0.000 1.048 274 K CA 1.455 57.742 56.287 -0.000 0.000 0.928 274 K CB -0.164 32.325 32.500 -0.018 0.000 0.713 274 K HN 0.069 nan 8.250 nan 0.000 0.442 275 V N 1.887 121.801 119.914 0.001 0.000 2.307 275 V HA -0.227 3.893 4.120 0.000 0.000 0.245 275 V C 2.442 178.552 176.094 0.026 0.000 1.045 275 V CA 1.595 63.895 62.300 0.000 0.000 1.024 275 V CB -0.406 31.411 31.823 -0.011 0.000 0.651 275 V HN 0.341 nan 8.190 nan 0.000 0.449 276 Q N -0.426 119.392 119.800 0.029 0.000 2.050 276 Q HA -0.183 4.158 4.340 0.000 0.000 0.202 276 Q C 2.350 178.393 176.000 0.072 0.000 0.980 276 Q CA 1.615 57.443 55.803 0.042 0.000 0.840 276 Q CB -0.408 28.349 28.738 0.032 0.000 0.898 276 Q HN 0.535 nan 8.270 nan 0.000 0.424 277 L N 0.373 121.639 121.223 0.071 0.000 2.012 277 L HA -0.236 4.105 4.340 0.000 0.000 0.210 277 L C 2.479 179.457 176.870 0.180 0.000 1.073 277 L CA 1.131 56.031 54.840 0.101 0.000 0.748 277 L CB -0.486 41.615 42.059 0.070 0.000 0.891 277 L HN 0.189 nan 8.230 nan 0.000 0.431 278 L N -1.108 120.218 121.223 0.171 0.000 2.093 278 L HA -0.163 4.177 4.340 0.000 0.000 0.208 278 L C 2.818 179.911 176.870 0.373 0.000 1.085 278 L CA 0.977 56.000 54.840 0.304 0.000 0.755 278 L CB -0.408 41.746 42.059 0.159 0.000 0.904 278 L HN 0.187 nan 8.230 nan 0.000 0.435 279 R N -0.087 120.528 120.500 0.192 0.000 2.083 279 R HA -0.201 4.139 4.340 0.000 0.000 0.237 279 R C 2.110 178.512 176.300 0.170 0.000 1.137 279 R CA 1.906 58.091 56.100 0.141 0.000 0.951 279 R CB -0.462 29.878 30.300 0.066 0.000 0.851 279 R HN 0.298 nan 8.270 nan 0.000 0.434 280 N N 0.060 118.856 118.700 0.159 0.000 2.069 280 N HA -0.222 4.518 4.740 0.000 0.000 0.191 280 N C 1.374 176.986 175.510 0.170 0.000 1.031 280 N CA 1.453 54.581 53.050 0.131 0.000 0.852 280 N CB -0.262 38.291 38.487 0.111 0.000 1.018 280 N HN 0.316 nan 8.380 nan 0.000 0.423 281 W N 0.659 122.012 121.300 0.088 0.000 2.358 281 W HA -0.137 4.523 4.660 -0.000 0.000 0.303 281 W C 2.395 179.015 176.519 0.168 0.000 1.208 281 W CA 1.614 59.027 57.345 0.114 0.000 1.274 281 W CB -0.798 28.742 29.460 0.133 0.000 1.138 281 W HN 0.230 nan 8.180 nan 0.000 0.515 282 H N 0.858 119.816 119.070 -0.186 0.000 2.423 282 H HA -0.124 4.432 4.556 0.000 0.000 0.297 282 H C 0.895 175.993 175.328 -0.383 0.000 1.075 282 H CA 1.841 57.557 56.048 -0.554 0.000 1.342 282 H CB -0.170 29.515 29.762 -0.128 0.000 1.395 282 H HN 0.418 nan 8.280 nan 0.000 0.530 283 Q N 0.110 119.854 119.800 -0.094 0.000 2.297 283 Q HA 0.183 4.523 4.340 0.000 0.000 0.265 283 Q C 0.198 176.086 176.000 -0.186 0.000 0.904 283 Q CA 0.000 55.745 55.803 -0.097 0.000 0.969 283 Q CB 0.375 29.113 28.738 0.000 0.000 1.115 283 Q HN 0.157 nan 8.270 nan 0.000 0.433 284 L N -0.463 120.565 121.223 -0.325 0.000 3.360 284 L HA 0.348 4.688 4.340 0.000 0.000 0.303 284 L C -0.971 175.533 176.870 -0.610 0.000 1.218 284 L CA 0.105 54.692 54.840 -0.422 0.000 1.059 284 L CB 0.689 42.474 42.059 -0.456 0.000 1.468 284 L HN 0.337 nan 8.230 nan 0.000 0.614 285 H N -1.067 117.795 119.070 -0.347 0.000 2.954 285 H HA 0.557 5.113 4.556 0.000 0.000 0.361 285 H C 0.016 175.175 175.328 -0.281 0.000 1.122 285 H CA -0.523 55.338 56.048 -0.312 0.000 1.217 285 H CB 1.940 31.450 29.762 -0.420 0.000 1.776 285 H HN 0.012 nan 8.280 nan 0.000 0.533 286 G N 1.764 110.558 108.800 -0.009 0.000 2.432 286 G HA2 -0.013 3.947 3.960 0.000 0.000 0.239 286 G HA3 -0.013 3.947 3.960 0.000 0.000 0.239 286 G C 0.844 175.705 174.900 -0.066 0.000 1.291 286 G CA -0.220 44.857 45.100 -0.039 0.000 0.863 286 G HN 0.584 nan 8.290 nan 0.000 0.560 287 K N 1.076 121.430 120.400 -0.077 0.000 2.034 287 K HA -0.220 4.100 4.320 0.000 0.000 0.214 287 K C 2.422 179.063 176.600 0.069 0.000 1.051 287 K CA 2.002 58.231 56.287 -0.096 0.000 0.931 287 K CB -0.091 32.413 32.500 0.006 0.000 0.715 287 K HN 0.500 nan 8.250 nan 0.000 0.446 288 K N 1.146 121.636 120.400 0.150 0.000 2.113 288 K HA -0.245 4.075 4.320 0.000 0.000 0.208 288 K C 2.039 178.731 176.600 0.153 0.000 1.047 288 K CA 1.842 58.245 56.287 0.193 0.000 0.928 288 K CB -0.039 32.527 32.500 0.109 0.000 0.716 288 K HN 0.101 nan 8.250 nan 0.000 0.446 289 E N -0.186 120.059 120.200 0.073 0.000 2.051 289 E HA 0.026 4.377 4.350 0.000 0.000 0.189 289 E C 1.711 178.328 176.600 0.028 0.000 0.979 289 E CA 1.313 57.727 56.400 0.025 0.000 0.803 289 E CB -0.393 29.292 29.700 -0.025 0.000 0.761 289 E HN 0.313 nan 8.360 nan 0.000 0.451 290 A N -0.093 122.711 122.820 -0.026 0.000 1.892 290 A HA -0.208 4.112 4.320 0.000 0.000 0.218 290 A C 2.111 179.862 177.584 0.279 0.000 1.188 290 A CA 1.769 53.845 52.037 0.065 0.000 0.631 290 A CB -1.134 17.700 19.000 -0.278 0.000 0.822 290 A HN 0.414 nan 8.150 nan 0.000 0.447 291 Y N 0.625 121.030 120.300 0.175 0.000 2.070 291 Y HA -0.213 4.337 4.550 0.000 0.000 0.279 291 Y C 2.471 178.459 175.900 0.146 0.000 1.134 291 Y CA 1.671 59.869 58.100 0.162 0.000 1.113 291 Y CB -0.745 37.771 38.460 0.093 0.000 0.981 291 Y HN 0.336 nan 8.280 nan 0.000 0.487 292 D N -0.835 119.747 120.400 0.304 0.000 2.106 292 D HA -0.195 4.445 4.640 0.000 0.000 0.191 292 D C 2.230 178.641 176.300 0.185 0.000 0.997 292 D CA 2.471 56.583 54.000 0.186 0.000 0.834 292 D CB -0.937 39.940 40.800 0.128 0.000 0.956 292 D HN 0.481 nan 8.370 nan 0.000 0.448 293 T N -0.306 114.383 114.554 0.225 0.000 2.708 293 T HA -0.169 4.181 4.350 0.000 0.000 0.266 293 T C 2.083 176.976 174.700 0.322 0.000 1.037 293 T CA 0.968 63.236 62.100 0.281 0.000 1.146 293 T CB -0.695 68.355 68.868 0.303 0.000 0.865 293 T HN 0.064 nan 8.240 nan 0.000 0.435 294 L N 0.972 122.374 121.223 0.298 0.000 2.017 294 L HA 0.178 4.518 4.340 0.000 0.000 0.208 294 L C 2.429 179.260 176.870 -0.065 0.000 1.073 294 L CA 1.305 56.103 54.840 -0.070 0.000 0.745 294 L CB -0.739 41.358 42.059 0.064 0.000 0.894 294 L HN 0.308 nan 8.230 nan 0.000 0.432 295 I N -0.489 120.131 120.570 0.084 0.000 2.127 295 I HA -0.354 3.816 4.170 0.000 0.000 0.241 295 I C 2.584 178.712 176.117 0.018 0.000 1.075 295 I CA 1.645 62.981 61.300 0.060 0.000 1.334 295 I CB -0.389 37.669 38.000 0.098 0.000 1.040 295 I HN 0.261 nan 8.210 nan 0.000 0.405 296 K N 0.389 120.815 120.400 0.044 0.000 2.063 296 K HA -0.274 4.046 4.320 0.000 0.000 0.208 296 K C 1.984 178.586 176.600 0.003 0.000 1.048 296 K CA 1.880 58.188 56.287 0.035 0.000 0.928 296 K CB -0.187 32.352 32.500 0.064 0.000 0.713 296 K HN 0.350 nan 8.250 nan 0.000 0.442 297 D N 0.551 120.932 120.400 -0.031 0.000 2.097 297 D HA -0.159 4.481 4.640 0.000 0.000 0.197 297 D C 1.974 178.195 176.300 -0.133 0.000 0.984 297 D CA 1.012 54.953 54.000 -0.098 0.000 0.826 297 D CB 0.089 40.706 40.800 -0.305 0.000 0.973 297 D HN 0.206 nan 8.370 nan 0.000 0.460 298 L N 0.591 121.719 121.223 -0.158 0.000 2.093 298 L HA -0.129 4.211 4.340 0.000 0.000 0.208 298 L C 2.828 179.660 176.870 -0.062 0.000 1.085 298 L CA 0.842 55.611 54.840 -0.118 0.000 0.755 298 L CB -0.439 41.556 42.059 -0.107 0.000 0.904 298 L HN 0.048 nan 8.230 nan 0.000 0.435 299 K N 0.918 121.295 120.400 -0.040 0.000 2.002 299 K HA -0.215 4.105 4.320 0.000 0.000 0.209 299 K C 2.113 178.701 176.600 -0.020 0.000 1.048 299 K CA 1.578 57.853 56.287 -0.020 0.000 0.930 299 K CB 0.049 32.545 32.500 -0.006 0.000 0.714 299 K HN 0.232 nan 8.250 nan 0.000 0.438 300 K N -0.028 120.361 120.400 -0.019 0.000 2.057 300 K HA -0.100 4.220 4.320 0.000 0.000 0.207 300 K C 2.196 178.784 176.600 -0.020 0.000 1.049 300 K CA 1.166 57.446 56.287 -0.013 0.000 0.931 300 K CB -0.130 32.367 32.500 -0.004 0.000 0.714 300 K HN 0.202 nan 8.250 nan 0.000 0.440 301 A N 2.109 124.908 122.820 -0.035 0.000 1.877 301 A HA -0.190 4.130 4.320 0.000 0.000 0.216 301 A C 1.848 179.413 177.584 -0.032 0.000 1.186 301 A CA 1.562 53.576 52.037 -0.038 0.000 0.620 301 A CB -0.496 18.468 19.000 -0.059 0.000 0.822 301 A HN 0.214 nan 8.150 nan 0.000 0.443 302 N N 0.263 118.943 118.700 -0.034 0.000 2.069 302 N HA -0.128 4.612 4.740 0.000 0.000 0.191 302 N C 1.681 177.180 175.510 -0.019 0.000 1.031 302 N CA 1.487 54.521 53.050 -0.027 0.000 0.852 302 N CB -0.545 37.927 38.487 -0.025 0.000 1.018 302 N HN 0.508 nan 8.380 nan 0.000 0.423 303 L N 0.193 121.407 121.223 -0.015 0.000 2.046 303 L HA -0.166 4.174 4.340 0.000 0.000 0.208 303 L C 2.422 179.288 176.870 -0.007 0.000 1.077 303 L CA 0.813 55.648 54.840 -0.009 0.000 0.747 303 L CB -0.366 41.690 42.059 -0.005 0.000 0.896 303 L HN 0.226 nan 8.230 nan 0.000 0.432 304 C N -0.802 118.493 119.300 -0.009 0.000 2.429 304 C HA -0.153 4.307 4.460 0.000 0.000 0.277 304 C C 2.905 177.890 174.990 -0.008 0.000 1.262 304 C CA 1.375 60.389 59.018 -0.007 0.000 1.733 304 C CB -0.920 26.815 27.740 -0.009 0.000 2.010 304 C HN 0.528 nan 8.230 nan 0.000 0.483 305 T N 1.291 115.837 114.554 -0.013 0.000 2.857 305 T HA -0.052 4.298 4.350 0.000 0.000 0.266 305 T C 1.760 176.453 174.700 -0.012 0.000 1.048 305 T CA 0.974 63.066 62.100 -0.014 0.000 1.139 305 T CB -0.268 68.588 68.868 -0.019 0.000 0.874 305 T HN 0.437 nan 8.240 nan 0.000 0.455 306 L N 0.893 122.109 121.223 -0.013 0.000 2.012 306 L HA -0.160 4.180 4.340 0.000 0.000 0.210 306 L C 3.039 179.907 176.870 -0.003 0.000 1.073 306 L CA 1.419 56.252 54.840 -0.011 0.000 0.748 306 L CB -0.659 41.393 42.059 -0.012 0.000 0.891 306 L HN 0.254 nan 8.230 nan 0.000 0.431 307 A N -0.263 122.558 122.820 0.001 0.000 1.908 307 A HA -0.257 4.063 4.320 0.000 0.000 0.218 307 A C 2.133 179.722 177.584 0.009 0.000 1.181 307 A CA 2.015 54.057 52.037 0.008 0.000 0.627 307 A CB -0.466 18.537 19.000 0.006 0.000 0.818 307 A HN 0.509 nan 8.150 nan 0.000 0.445 308 E N -0.541 119.661 120.200 0.004 0.000 2.072 308 E HA -0.126 4.224 4.350 0.000 0.000 0.190 308 E C 2.113 178.717 176.600 0.006 0.000 0.982 308 E CA 1.214 57.617 56.400 0.005 0.000 0.803 308 E CB -0.102 29.598 29.700 0.000 0.000 0.755 308 E HN 0.571 nan 8.360 nan 0.000 0.453 309 K N 0.469 120.869 120.400 0.000 0.000 2.062 309 K HA -0.058 4.262 4.320 0.000 0.000 0.205 309 K C 2.093 178.696 176.600 0.005 0.000 1.051 309 K CA 0.875 57.161 56.287 -0.003 0.000 0.941 309 K CB -0.008 32.483 32.500 -0.016 0.000 0.719 309 K HN 0.072 nan 8.250 nan 0.000 0.440 310 I N 1.051 121.627 120.570 0.010 0.000 2.315 310 I HA -0.286 3.884 4.170 0.000 0.000 0.248 310 I C 2.704 178.862 176.117 0.068 0.000 1.117 310 I CA 1.103 62.424 61.300 0.035 0.000 1.404 310 I CB -0.157 37.866 38.000 0.039 0.000 1.071 310 I HN 0.235 nan 8.210 nan 0.000 0.419 311 Q N 0.509 120.337 119.800 0.046 0.000 2.096 311 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 311 Q C 2.089 178.117 176.000 0.047 0.000 0.982 311 Q CA 2.353 58.184 55.803 0.046 0.000 0.850 311 Q CB -0.045 28.711 28.738 0.028 0.000 0.901 311 Q HN 0.408 nan 8.270 nan 0.000 0.422 312 T N 0.736 115.312 114.554 0.038 0.000 2.777 312 T HA -0.104 4.246 4.350 0.000 0.000 0.266 312 T C 1.726 176.459 174.700 0.054 0.000 1.040 312 T CA 1.371 63.492 62.100 0.035 0.000 1.141 312 T CB -0.176 68.704 68.868 0.021 0.000 0.868 312 T HN 0.258 nan 8.240 nan 0.000 0.444 313 I N 0.694 121.307 120.570 0.072 0.000 2.127 313 I HA -0.158 4.012 4.170 0.000 0.000 0.241 313 I C 2.251 178.470 176.117 0.169 0.000 1.075 313 I CA 1.371 62.743 61.300 0.120 0.000 1.334 313 I CB -0.370 37.701 38.000 0.119 0.000 1.040 313 I HN 0.216 nan 8.210 nan 0.000 0.405 314 I N 0.205 120.884 120.570 0.182 0.000 2.163 314 I HA -0.324 3.846 4.170 0.000 0.000 0.243 314 I C 2.459 178.604 176.117 0.047 0.000 1.085 314 I CA 1.615 62.985 61.300 0.116 0.000 1.347 314 I CB -0.393 37.661 38.000 0.090 0.000 1.044 314 I HN 0.218 nan 8.210 nan 0.000 0.408 315 L N 0.500 121.749 121.223 0.043 0.000 2.083 315 L HA -0.244 4.096 4.340 0.000 0.000 0.209 315 L C 2.664 179.549 176.870 0.024 0.000 1.083 315 L CA 1.399 56.253 54.840 0.024 0.000 0.752 315 L CB -0.599 41.473 42.059 0.021 0.000 0.899 315 L HN 0.242 nan 8.230 nan 0.000 0.433 316 K N 0.205 120.627 120.400 0.037 0.000 2.002 316 K HA -0.214 4.106 4.320 0.000 0.000 0.209 316 K C 1.661 178.280 176.600 0.032 0.000 1.048 316 K CA 2.011 58.319 56.287 0.035 0.000 0.930 316 K CB -0.036 32.490 32.500 0.044 0.000 0.714 316 K HN 0.237 nan 8.250 nan 0.000 0.438 317 D N 0.640 121.067 120.400 0.045 0.000 2.178 317 D HA -0.129 4.511 4.640 0.000 0.000 0.202 317 D C 1.768 178.061 176.300 -0.011 0.000 0.974 317 D CA 0.755 54.770 54.000 0.025 0.000 0.841 317 D CB -0.029 40.794 40.800 0.038 0.000 0.953 317 D HN 0.290 nan 8.370 nan 0.000 0.478 318 I N -0.148 120.412 120.570 -0.018 0.000 3.111 318 I HA -0.128 4.042 4.170 0.000 0.000 0.272 318 I C 1.540 177.647 176.117 -0.018 0.000 1.268 318 I CA 0.911 62.192 61.300 -0.031 0.000 1.467 318 I CB 0.374 38.355 38.000 -0.032 0.000 1.087 318 I HN -0.121 nan 8.210 nan 0.000 0.467 319 T N -1.435 113.115 114.554 -0.007 0.000 3.040 319 T HA 0.139 4.489 4.350 0.000 0.000 0.266 319 T C 0.618 175.317 174.700 -0.001 0.000 1.005 319 T CA 0.038 62.136 62.100 -0.004 0.000 0.906 319 T CB 0.031 68.900 68.868 0.001 0.000 1.082 319 T HN 0.270 nan 8.240 nan 0.000 0.531 320 S N 0.236 115.936 115.700 -0.000 0.000 2.610 320 S HA 0.272 4.742 4.470 0.000 0.000 0.273 320 S C 0.565 175.164 174.600 -0.002 0.000 1.274 320 S CA -0.500 57.701 58.200 0.002 0.000 1.023 320 S CB 0.893 64.097 63.200 0.008 0.000 0.962 320 S HN 0.211 nan 8.310 nan 0.000 0.523 321 D N 1.823 122.223 120.400 -0.000 0.000 2.327 321 D HA 0.177 4.818 4.640 0.000 0.000 0.205 321 D C 0.688 176.988 176.300 -0.001 0.000 0.989 321 D CA 0.379 54.378 54.000 -0.002 0.000 0.873 321 D CB 0.036 40.835 40.800 -0.001 0.000 0.955 321 D HN 0.398 nan 8.370 nan 0.000 0.515 322 S N 0.336 116.038 115.700 0.003 0.000 2.624 322 S HA 0.105 4.575 4.470 0.000 0.000 0.263 322 S C 0.257 174.860 174.600 0.006 0.000 1.287 322 S CA -0.429 57.774 58.200 0.005 0.000 0.990 322 S CB 1.404 64.609 63.200 0.008 0.000 0.950 322 S HN -0.019 nan 8.310 nan 0.000 0.561 323 E N 0.678 120.882 120.200 0.008 0.000 2.398 323 E HA 0.087 4.437 4.350 0.000 0.000 0.263 323 E C -0.829 175.784 176.600 0.021 0.000 1.046 323 E CA 0.471 56.877 56.400 0.011 0.000 0.908 323 E CB 0.246 29.953 29.700 0.012 0.000 0.963 323 E HN 0.515 nan 8.360 nan 0.000 0.431 324 N N 1.805 120.523 118.700 0.030 0.000 2.818 324 N HA 0.133 4.873 4.740 0.000 0.000 0.301 324 N C -0.474 175.086 175.510 0.083 0.000 1.821 324 N CA -0.118 52.968 53.050 0.059 0.000 0.930 324 N CB 1.009 39.541 38.487 0.075 0.000 1.263 324 N HN 0.238 nan 8.380 nan 0.000 0.487 325 S N 0.348 116.083 115.700 0.059 0.000 2.528 325 S HA -0.147 4.323 4.470 0.000 0.000 0.244 325 S C 1.599 176.242 174.600 0.073 0.000 0.982 325 S CA 0.670 58.906 58.200 0.061 0.000 0.953 325 S CB -0.238 62.985 63.200 0.037 0.000 0.754 325 S HN 0.635 nan 8.310 nan 0.000 0.529 326 N N 0.562 119.310 118.700 0.079 0.000 2.424 326 N HA -0.010 4.731 4.740 0.000 0.000 0.178 326 N C 1.398 176.946 175.510 0.063 0.000 1.060 326 N CA 0.209 53.293 53.050 0.056 0.000 0.901 326 N CB -0.439 38.070 38.487 0.035 0.000 0.979 326 N HN 0.429 nan 8.380 nan 0.000 0.451 327 F N 3.199 123.148 119.950 -0.001 0.000 2.065 327 F HA -0.159 4.368 4.527 0.000 0.000 0.298 327 F C 2.732 178.531 175.800 -0.002 0.000 1.112 327 F CA 1.508 59.507 58.000 -0.002 0.000 1.212 327 F CB -0.149 38.850 39.000 -0.002 0.000 0.975 327 F HN -0.100 nan 8.300 nan 0.000 0.476 328 R N 0.463 120.999 120.500 0.060 0.000 2.083 328 R HA -0.205 4.135 4.340 0.000 0.000 0.237 328 R C 2.055 178.274 176.300 -0.135 0.000 1.137 328 R CA 1.939 58.017 56.100 -0.038 0.000 0.951 328 R CB -0.569 29.773 30.300 0.070 0.000 0.851 328 R HN 0.343 nan 8.270 nan 0.000 0.434 329 N N 0.811 119.462 118.700 -0.083 0.000 2.120 329 N HA -0.167 4.573 4.740 0.000 0.000 0.188 329 N C 1.600 177.035 175.510 -0.125 0.000 1.024 329 N CA 1.485 54.488 53.050 -0.078 0.000 0.852 329 N CB -0.208 38.255 38.487 -0.041 0.000 1.003 329 N HN 0.418 nan 8.380 nan 0.000 0.424 330 E N 0.629 120.723 120.200 -0.177 0.000 2.031 330 E HA -0.096 4.254 4.350 0.000 0.000 0.193 330 E C 1.985 178.432 176.600 -0.256 0.000 0.994 330 E CA 0.702 56.982 56.400 -0.200 0.000 0.800 330 E CB -0.008 29.568 29.700 -0.207 0.000 0.752 330 E HN 0.194 nan 8.360 nan 0.000 0.447 331 I N 1.384 121.698 120.570 -0.426 0.000 2.208 331 I HA -0.297 3.873 4.170 0.000 0.000 0.245 331 I C 2.331 178.338 176.117 -0.183 0.000 1.097 331 I CA 1.594 62.687 61.300 -0.346 0.000 1.363 331 I CB -1.158 36.569 38.000 -0.455 0.000 1.051 331 I HN 0.244 nan 8.210 nan 0.000 0.413 332 Q N 0.448 120.158 119.800 -0.151 0.000 2.124 332 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 332 Q C 2.331 178.288 176.000 -0.071 0.000 0.977 332 Q CA 2.132 57.883 55.803 -0.087 0.000 0.850 332 Q CB -0.143 28.557 28.738 -0.063 0.000 0.901 332 Q HN 0.632 nan 8.270 nan 0.000 0.429 333 S N 0.724 116.377 115.700 -0.078 0.000 2.423 333 S HA -0.074 4.396 4.470 0.000 0.000 0.231 333 S C 1.913 176.480 174.600 -0.055 0.000 1.014 333 S CA 0.651 58.816 58.200 -0.058 0.000 0.965 333 S CB -0.405 62.762 63.200 -0.055 0.000 0.785 333 S HN 0.280 nan 8.310 nan 0.000 0.495 334 L N 0.555 121.736 121.223 -0.069 0.000 2.275 334 L HA 0.118 4.458 4.340 0.000 0.000 0.215 334 L C 1.851 178.695 176.870 -0.044 0.000 1.119 334 L CA 0.674 55.479 54.840 -0.057 0.000 0.790 334 L CB -0.173 41.845 42.059 -0.068 0.000 0.919 334 L HN 0.297 nan 8.230 nan 0.000 0.443 335 V N -0.004 119.884 119.914 -0.044 0.000 3.159 335 V HA 0.178 4.298 4.120 0.000 0.000 0.333 335 V C 0.440 176.518 176.094 -0.027 0.000 1.424 335 V CA -0.419 61.861 62.300 -0.033 0.000 1.125 335 V CB 0.797 32.599 31.823 -0.034 0.000 1.075 335 V HN 0.112 nan 8.190 nan 0.000 0.482 336 L N 1.873 123.080 121.223 -0.028 0.000 2.540 336 L HA 0.217 4.557 4.340 0.000 0.000 0.276 336 L C 0.216 177.077 176.870 -0.016 0.000 1.212 336 L CA 1.420 56.247 54.840 -0.022 0.000 0.893 336 L CB 0.378 42.424 42.059 -0.023 0.000 1.138 336 L HN 0.452 nan 8.230 nan 0.000 0.491 337 E N 0.000 120.192 120.200 -0.013 0.000 2.725 337 E HA 0.000 4.350 4.350 0.000 0.000 0.291 337 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 337 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 337 E HN 0.000 nan 8.360 nan 0.000 0.440