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_M 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 0.000 175.517 175.510 0.012 0.000 1.280 223 N CA 0.000 53.056 53.050 0.009 0.000 0.885 223 N CB 0.000 38.492 38.487 0.008 0.000 1.341 224 L N 1.117 122.347 121.223 0.013 0.000 2.667 224 L HA 0.306 4.646 4.340 -0.000 0.000 0.232 224 L C 1.667 178.549 176.870 0.020 0.000 1.138 224 L CA 0.447 55.296 54.840 0.015 0.000 0.921 224 L CB -0.008 42.059 42.059 0.014 0.000 1.180 224 L HN 0.258 nan 8.230 nan 0.000 0.487 225 S N 0.906 116.618 115.700 0.020 0.000 2.365 225 S HA -0.268 4.202 4.470 -0.000 0.000 0.225 225 S C 1.535 176.157 174.600 0.036 0.000 1.039 225 S CA 2.264 60.480 58.200 0.026 0.000 1.033 225 S CB 0.062 63.276 63.200 0.024 0.000 0.887 225 S HN 0.477 nan 8.310 nan 0.000 0.447 226 D N -0.389 120.032 120.400 0.034 0.000 2.194 226 D HA 0.013 4.653 4.640 -0.000 0.000 0.204 226 D C 1.892 178.216 176.300 0.040 0.000 0.964 226 D CA 0.829 54.853 54.000 0.041 0.000 0.846 226 D CB -0.025 40.795 40.800 0.033 0.000 0.962 226 D HN 0.307 nan 8.370 nan 0.000 0.490 227 V N 0.768 120.701 119.914 0.032 0.000 2.307 227 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 227 V C 1.696 177.814 176.094 0.039 0.000 1.045 227 V CA 1.743 64.061 62.300 0.031 0.000 1.024 227 V CB -0.401 31.436 31.823 0.023 0.000 0.651 227 V HN 0.177 nan 8.190 nan 0.000 0.449 228 D N -0.065 120.359 120.400 0.040 0.000 2.178 228 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 228 D C 1.929 178.277 176.300 0.081 0.000 0.974 228 D CA 0.942 54.971 54.000 0.049 0.000 0.841 228 D CB -0.198 40.619 40.800 0.030 0.000 0.953 228 D HN 0.378 nan 8.370 nan 0.000 0.478 229 L N 0.317 121.589 121.223 0.082 0.000 2.093 229 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 229 L C 2.152 179.084 176.870 0.103 0.000 1.085 229 L CA 1.459 56.371 54.840 0.119 0.000 0.755 229 L CB -0.622 41.502 42.059 0.107 0.000 0.904 229 L HN -0.129 nan 8.230 nan 0.000 0.435 230 S N -0.751 114.988 115.700 0.065 0.000 2.368 230 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 230 S C 2.055 176.673 174.600 0.031 0.000 1.029 230 S CA 1.328 59.550 58.200 0.037 0.000 0.988 230 S CB -0.181 63.037 63.200 0.030 0.000 0.838 230 S HN 0.542 nan 8.310 nan 0.000 0.462 231 K N -0.386 120.045 120.400 0.052 0.000 2.032 231 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 231 K C 2.065 178.712 176.600 0.078 0.000 1.048 231 K CA 1.799 58.117 56.287 0.053 0.000 0.927 231 K CB -0.483 32.051 32.500 0.056 0.000 0.712 231 K HN 0.546 nan 8.250 nan 0.000 0.441 232 Y N 1.686 121.972 120.300 -0.023 0.000 2.114 232 Y HA -0.188 4.362 4.550 -0.000 0.000 0.284 232 Y C 1.871 177.748 175.900 -0.038 0.000 1.143 232 Y CA 1.296 59.375 58.100 -0.034 0.000 1.135 232 Y CB -0.473 37.955 38.460 -0.055 0.000 0.980 232 Y HN -0.072 nan 8.280 nan 0.000 0.499 233 I N -0.297 120.060 120.570 -0.355 0.000 2.361 233 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 233 I C 2.173 178.157 176.117 -0.222 0.000 1.133 233 I CA 1.791 62.847 61.300 -0.406 0.000 1.413 233 I CB -0.506 37.377 38.000 -0.195 0.000 1.073 233 I HN 0.267 nan 8.210 nan 0.000 0.424 234 T N -0.070 114.413 114.554 -0.119 0.000 2.746 234 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 234 T C 1.966 176.615 174.700 -0.084 0.000 1.039 234 T CA 2.040 64.095 62.100 -0.076 0.000 1.142 234 T CB -0.480 68.368 68.868 -0.034 0.000 0.866 234 T HN 0.550 nan 8.240 nan 0.000 0.444 235 T N 1.504 116.009 114.554 -0.082 0.000 2.777 235 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 235 T C 1.949 176.587 174.700 -0.103 0.000 1.040 235 T CA 0.616 62.680 62.100 -0.060 0.000 1.141 235 T CB -0.425 68.442 68.868 -0.001 0.000 0.868 235 T HN 0.169 nan 8.240 nan 0.000 0.444 236 I N 2.696 123.150 120.570 -0.193 0.000 2.226 236 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 236 I C 3.155 179.170 176.117 -0.171 0.000 1.100 236 I CA 1.202 62.376 61.300 -0.209 0.000 1.374 236 I CB -1.817 35.989 38.000 -0.325 0.000 1.057 236 I HN 0.349 nan 8.210 nan 0.000 0.413 237 A N 0.941 123.669 122.820 -0.153 0.000 1.978 237 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 237 A C 2.412 179.945 177.584 -0.086 0.000 1.170 237 A CA 1.873 53.844 52.037 -0.110 0.000 0.636 237 A CB -1.298 17.653 19.000 -0.082 0.000 0.810 237 A HN 0.460 nan 8.150 nan 0.000 0.448 238 G N -1.793 106.961 108.800 -0.076 0.000 2.598 238 G HA2 0.152 4.112 3.960 -0.000 0.000 0.215 238 G HA3 0.152 4.112 3.960 -0.000 0.000 0.215 238 G C 0.917 175.782 174.900 -0.058 0.000 1.131 238 G CA 0.991 46.057 45.100 -0.056 0.000 0.785 238 G HN 0.371 nan 8.290 nan 0.000 0.539 239 V N 0.463 120.332 119.914 -0.075 0.000 3.319 239 V HA 0.470 4.590 4.120 -0.000 0.000 0.317 239 V C 0.196 176.235 176.094 -0.092 0.000 1.411 239 V CA 0.233 62.488 62.300 -0.075 0.000 1.112 239 V CB -0.264 31.515 31.823 -0.073 0.000 1.031 239 V HN 0.243 nan 8.190 nan 0.000 0.448 240 M N 0.374 119.917 119.600 -0.096 0.000 2.550 240 M HA 0.423 4.903 4.480 -0.000 0.000 0.292 240 M C -0.008 176.248 176.300 -0.072 0.000 1.221 240 M CA -0.420 54.818 55.300 -0.102 0.000 0.873 240 M CB 2.508 35.020 32.600 -0.146 0.000 1.727 240 M HN 0.139 nan 8.290 nan 0.000 0.459 241 T N -1.043 113.475 114.554 -0.060 0.000 2.874 241 T HA 0.308 4.658 4.350 -0.000 0.000 0.281 241 T C 0.759 175.437 174.700 -0.037 0.000 0.994 241 T CA -0.866 61.209 62.100 -0.041 0.000 1.015 241 T CB 1.148 69.997 68.868 -0.032 0.000 1.028 241 T HN 0.614 nan 8.240 nan 0.000 0.523 242 L N 1.821 123.029 121.223 -0.026 0.000 2.042 242 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 242 L C 2.711 179.574 176.870 -0.011 0.000 1.076 242 L CA 2.636 57.465 54.840 -0.017 0.000 0.749 242 L CB -1.460 40.592 42.059 -0.011 0.000 0.893 242 L HN 0.984 nan 8.230 nan 0.000 0.432 243 S N -1.722 113.971 115.700 -0.011 0.000 2.368 243 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 243 S C 1.935 176.532 174.600 -0.004 0.000 1.029 243 S CA 1.091 59.288 58.200 -0.005 0.000 0.988 243 S CB -0.633 62.564 63.200 -0.005 0.000 0.838 243 S HN 0.638 nan 8.310 nan 0.000 0.462 244 Q N 0.573 120.364 119.800 -0.016 0.000 2.061 244 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 244 Q C 2.377 178.372 176.000 -0.008 0.000 0.984 244 Q CA 1.976 57.767 55.803 -0.021 0.000 0.846 244 Q CB -0.488 28.218 28.738 -0.052 0.000 0.902 244 Q HN 0.531 nan 8.270 nan 0.000 0.421 245 V N 0.947 120.847 119.914 -0.023 0.000 2.343 245 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 245 V C 2.026 178.148 176.094 0.046 0.000 1.051 245 V CA 1.819 64.117 62.300 -0.004 0.000 1.036 245 V CB -0.436 31.373 31.823 -0.024 0.000 0.654 245 V HN 0.300 nan 8.190 nan 0.000 0.451 246 K N 0.240 120.655 120.400 0.025 0.000 2.032 246 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 246 K C 2.282 178.897 176.600 0.025 0.000 1.048 246 K CA 1.554 57.855 56.287 0.024 0.000 0.927 246 K CB -0.737 31.771 32.500 0.013 0.000 0.712 246 K HN 0.555 nan 8.250 nan 0.000 0.441 247 G N 1.014 109.834 108.800 0.032 0.000 2.446 247 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 247 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 247 G C 1.351 176.277 174.900 0.043 0.000 1.168 247 G CA 0.726 45.846 45.100 0.033 0.000 0.771 247 G HN 0.261 nan 8.290 nan 0.000 0.551 248 F N 1.993 121.881 119.950 -0.102 0.000 2.051 248 F HA -0.156 4.371 4.527 -0.000 0.000 0.296 248 F C 2.796 178.500 175.800 -0.159 0.000 1.122 248 F CA 2.202 60.106 58.000 -0.159 0.000 1.201 248 F CB -0.581 38.266 39.000 -0.256 0.000 0.978 248 F HN 0.082 nan 8.300 nan 0.000 0.472 249 V N -0.810 118.983 119.914 -0.203 0.000 2.626 249 V HA -0.160 3.960 4.120 -0.000 0.000 0.252 249 V C 2.398 178.429 176.094 -0.106 0.000 1.067 249 V CA 1.762 63.931 62.300 -0.219 0.000 1.081 249 V CB -1.031 30.807 31.823 0.025 0.000 0.686 249 V HN 0.354 nan 8.190 nan 0.000 0.468 250 R N 0.537 120.995 120.500 -0.069 0.000 2.081 250 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 250 R C 2.508 178.776 176.300 -0.054 0.000 1.131 250 R CA 1.934 58.012 56.100 -0.037 0.000 0.960 250 R CB -0.332 29.958 30.300 -0.017 0.000 0.856 250 R HN 0.509 nan 8.270 nan 0.000 0.436 251 K N 0.010 120.349 120.400 -0.101 0.000 2.283 251 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 251 K C 0.340 176.884 176.600 -0.094 0.000 1.048 251 K CA 0.737 56.968 56.287 -0.093 0.000 0.948 251 K CB 0.181 32.620 32.500 -0.101 0.000 0.742 251 K HN 0.175 nan 8.250 nan 0.000 0.458 252 N N -0.255 118.366 118.700 -0.132 0.000 2.541 252 N HA 0.104 4.844 4.740 -0.000 0.000 0.297 252 N C 0.052 175.690 175.510 0.213 0.000 1.503 252 N CA 0.390 53.467 53.050 0.045 0.000 0.919 252 N CB 1.610 40.048 38.487 -0.082 0.000 1.305 252 N HN 0.254 nan 8.380 nan 0.000 0.501 253 G N -0.471 108.382 108.800 0.089 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 -0.156 174.755 174.900 0.018 0.000 0.986 253 G CA -0.244 44.879 45.100 0.039 0.000 0.643 253 G HN 0.217 nan 8.290 nan 0.000 0.522 254 V N 1.772 121.713 119.914 0.045 0.000 2.304 254 V HA 0.412 4.532 4.120 -0.000 0.000 0.269 254 V C 0.635 176.741 176.094 0.020 0.000 1.036 254 V CA -0.885 61.439 62.300 0.039 0.000 0.840 254 V CB 1.000 32.869 31.823 0.076 0.000 1.036 254 V HN 0.420 nan 8.190 nan 0.000 0.466 255 N N 3.393 122.099 118.700 0.010 0.000 2.492 255 N HA 0.022 4.762 4.740 -0.000 0.000 0.260 255 N C 1.182 176.697 175.510 0.008 0.000 1.215 255 N CA 0.082 53.135 53.050 0.006 0.000 0.923 255 N CB 1.003 39.490 38.487 0.001 0.000 1.092 255 N HN 0.591 nan 8.380 nan 0.000 0.448 256 E N 1.892 122.096 120.200 0.006 0.000 2.279 256 E HA -0.282 4.068 4.350 -0.000 0.000 0.205 256 E C 1.469 178.073 176.600 0.006 0.000 1.028 256 E CA 1.859 58.263 56.400 0.006 0.000 0.830 256 E CB -0.203 29.500 29.700 0.004 0.000 0.736 256 E HN 0.667 nan 8.360 nan 0.000 0.478 257 A N 1.231 124.054 122.820 0.005 0.000 1.834 257 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 257 A C 1.917 179.506 177.584 0.007 0.000 1.203 257 A CA 1.963 54.002 52.037 0.005 0.000 0.621 257 A CB -0.462 18.539 19.000 0.002 0.000 0.841 257 A HN 0.142 nan 8.150 nan 0.000 0.446 258 K N -0.449 119.957 120.400 0.009 0.000 2.211 258 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 258 K C 1.822 178.433 176.600 0.019 0.000 1.047 258 K CA 1.404 57.700 56.287 0.014 0.000 0.935 258 K CB -0.424 32.087 32.500 0.017 0.000 0.728 258 K HN 0.595 nan 8.250 nan 0.000 0.452 259 I N 1.356 121.937 120.570 0.018 0.000 2.202 259 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 259 I C 1.586 177.712 176.117 0.015 0.000 1.091 259 I CA 1.289 62.600 61.300 0.020 0.000 1.368 259 I CB -0.381 37.629 38.000 0.017 0.000 1.058 259 I HN 0.102 nan 8.210 nan 0.000 0.410 260 D N 0.656 121.063 120.400 0.011 0.000 2.117 260 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 260 D C 2.019 178.324 176.300 0.009 0.000 0.982 260 D CA 1.025 55.030 54.000 0.009 0.000 0.828 260 D CB -0.270 40.534 40.800 0.006 0.000 0.967 260 D HN 0.347 nan 8.370 nan 0.000 0.464 261 E N 0.160 120.366 120.200 0.009 0.000 2.097 261 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 261 E C 2.142 178.749 176.600 0.011 0.000 1.000 261 E CA 0.799 57.205 56.400 0.009 0.000 0.804 261 E CB -0.093 29.612 29.700 0.009 0.000 0.740 261 E HN 0.266 nan 8.360 nan 0.000 0.454 262 I N 0.661 121.240 120.570 0.014 0.000 2.252 262 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 262 I C 2.676 178.801 176.117 0.013 0.000 1.102 262 I CA 0.994 62.304 61.300 0.017 0.000 1.385 262 I CB -0.208 37.807 38.000 0.024 0.000 1.064 262 I HN 0.075 nan 8.210 nan 0.000 0.414 263 K N 0.929 121.336 120.400 0.012 0.000 2.097 263 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 263 K C 1.547 178.151 176.600 0.007 0.000 1.049 263 K CA 1.721 58.013 56.287 0.009 0.000 0.933 263 K CB 0.004 32.508 32.500 0.008 0.000 0.717 263 K HN 0.211 nan 8.250 nan 0.000 0.442 264 N N 0.813 119.517 118.700 0.007 0.000 2.422 264 N HA -0.033 4.707 4.740 -0.000 0.000 0.181 264 N C 0.238 175.752 175.510 0.005 0.000 1.080 264 N CA 0.686 53.739 53.050 0.005 0.000 0.893 264 N CB 0.278 38.767 38.487 0.005 0.000 0.973 264 N HN 0.214 nan 8.380 nan 0.000 0.456 265 D N -0.388 120.016 120.400 0.007 0.000 2.347 265 D HA 0.097 4.737 4.640 -0.000 0.000 0.213 265 D C -0.277 176.027 176.300 0.006 0.000 0.985 265 D CA 0.715 54.719 54.000 0.007 0.000 0.879 265 D CB 0.148 40.954 40.800 0.009 0.000 0.919 265 D HN 0.118 nan 8.370 nan 0.000 0.526 266 N N 0.123 118.826 118.700 0.006 0.000 2.711 266 N HA 0.064 4.804 4.740 -0.000 0.000 0.263 266 N C 0.515 176.027 175.510 0.004 0.000 1.667 266 N CA 0.053 53.106 53.050 0.005 0.000 0.785 266 N CB 1.769 40.259 38.487 0.006 0.000 1.231 266 N HN -0.124 nan 8.380 nan 0.000 0.503 267 V N 0.856 120.772 119.914 0.003 0.000 2.427 267 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 267 V C 2.060 178.155 176.094 0.001 0.000 1.051 267 V CA 1.852 64.153 62.300 0.002 0.000 1.048 267 V CB -0.165 31.660 31.823 0.002 0.000 0.666 267 V HN 0.408 nan 8.190 nan 0.000 0.456 268 Q N 0.042 119.843 119.800 0.001 0.000 2.096 268 Q HA -0.010 4.330 4.340 -0.000 0.000 0.197 268 Q C 1.192 177.191 176.000 -0.001 0.000 0.964 268 Q CA 1.059 56.862 55.803 -0.000 0.000 0.838 268 Q CB -0.226 28.512 28.738 0.000 0.000 0.906 268 Q HN 0.462 nan 8.270 nan 0.000 0.444 269 D N 1.024 121.424 120.400 -0.000 0.000 2.524 269 D HA 0.051 4.691 4.640 -0.000 0.000 0.222 269 D C 0.393 176.692 176.300 -0.002 0.000 1.142 269 D CA 0.139 54.138 54.000 -0.001 0.000 0.973 269 D CB 0.741 41.541 40.800 0.000 0.000 1.025 269 D HN 0.340 nan 8.370 nan 0.000 0.519 270 T N -0.294 114.258 114.554 -0.003 0.000 2.915 270 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 270 T C 1.887 176.583 174.700 -0.007 0.000 1.071 270 T CA 0.846 62.943 62.100 -0.005 0.000 1.132 270 T CB 0.111 68.975 68.868 -0.006 0.000 0.878 270 T HN 0.208 nan 8.240 nan 0.000 0.479 271 A N 1.911 124.726 122.820 -0.009 0.000 1.877 271 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 271 A C 2.309 179.887 177.584 -0.009 0.000 1.186 271 A CA 1.925 53.955 52.037 -0.012 0.000 0.620 271 A CB -0.848 18.145 19.000 -0.012 0.000 0.822 271 A HN 0.560 nan 8.150 nan 0.000 0.443 272 E N -0.065 120.132 120.200 -0.004 0.000 2.150 272 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 272 E C 2.069 178.673 176.600 0.005 0.000 0.985 272 E CA 1.428 57.828 56.400 0.001 0.000 0.814 272 E CB -0.334 29.368 29.700 0.003 0.000 0.752 272 E HN 0.696 nan 8.360 nan 0.000 0.466 273 Q N 0.166 119.969 119.800 0.004 0.000 2.030 273 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 273 Q C 2.104 178.110 176.000 0.011 0.000 0.986 273 Q CA 1.879 57.687 55.803 0.009 0.000 0.843 273 Q CB -0.090 28.652 28.738 0.006 0.000 0.904 273 Q HN 0.241 nan 8.270 nan 0.000 0.420 274 K N -0.196 120.204 120.400 0.001 0.000 2.063 274 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 274 K C 2.096 178.697 176.600 0.002 0.000 1.048 274 K CA 1.458 57.742 56.287 -0.006 0.000 0.928 274 K CB -0.180 32.305 32.500 -0.026 0.000 0.713 274 K HN 0.063 nan 8.250 nan 0.000 0.442 275 V N 1.281 121.194 119.914 -0.001 0.000 2.307 275 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 275 V C 2.434 178.548 176.094 0.034 0.000 1.045 275 V CA 1.760 64.062 62.300 0.004 0.000 1.024 275 V CB -0.414 31.407 31.823 -0.003 0.000 0.651 275 V HN 0.285 nan 8.190 nan 0.000 0.449 276 Q N -0.164 119.657 119.800 0.035 0.000 2.084 276 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 276 Q C 2.059 178.104 176.000 0.076 0.000 0.978 276 Q CA 1.781 57.614 55.803 0.050 0.000 0.844 276 Q CB -0.474 28.286 28.738 0.036 0.000 0.898 276 Q HN 0.599 nan 8.270 nan 0.000 0.426 277 L N -0.514 120.751 121.223 0.071 0.000 1.990 277 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 277 L C 2.275 179.249 176.870 0.174 0.000 1.072 277 L CA 1.314 56.213 54.840 0.098 0.000 0.755 277 L CB -0.509 41.591 42.059 0.068 0.000 0.889 277 L HN 0.291 nan 8.230 nan 0.000 0.432 278 L N -1.120 120.200 121.223 0.162 0.000 2.093 278 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 278 L C 2.833 179.922 176.870 0.366 0.000 1.085 278 L CA 1.074 56.082 54.840 0.280 0.000 0.755 278 L CB -0.455 41.679 42.059 0.125 0.000 0.904 278 L HN 0.206 nan 8.230 nan 0.000 0.435 279 R N -0.059 120.566 120.500 0.210 0.000 2.083 279 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 279 R C 2.129 178.541 176.300 0.187 0.000 1.137 279 R CA 1.966 58.179 56.100 0.188 0.000 0.951 279 R CB -0.457 29.909 30.300 0.110 0.000 0.851 279 R HN 0.318 nan 8.270 nan 0.000 0.434 280 N N 0.130 118.925 118.700 0.159 0.000 2.069 280 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 280 N C 1.422 177.015 175.510 0.138 0.000 1.031 280 N CA 1.560 54.678 53.050 0.114 0.000 0.852 280 N CB -0.316 38.229 38.487 0.098 0.000 1.018 280 N HN 0.316 nan 8.380 nan 0.000 0.423 281 W N 0.455 121.792 121.300 0.062 0.000 2.358 281 W HA -0.182 4.478 4.660 0.000 0.000 0.303 281 W C 2.448 179.039 176.519 0.119 0.000 1.208 281 W CA 2.041 59.432 57.345 0.076 0.000 1.274 281 W CB -0.969 28.572 29.460 0.136 0.000 1.138 281 W HN 0.323 nan 8.180 nan 0.000 0.515 282 H N 0.834 119.828 119.070 -0.126 0.000 2.387 282 H HA -0.137 4.419 4.556 0.000 0.000 0.299 282 H C 1.421 176.524 175.328 -0.375 0.000 1.090 282 H CA 2.212 57.971 56.048 -0.483 0.000 1.332 282 H CB -0.409 29.313 29.762 -0.066 0.000 1.386 282 H HN 0.388 nan 8.280 nan 0.000 0.516 283 Q N 0.057 119.669 119.800 -0.312 0.000 2.297 283 Q HA 0.247 4.587 4.340 -0.000 0.000 0.265 283 Q C 0.188 176.009 176.000 -0.297 0.000 0.904 283 Q CA 0.218 55.835 55.803 -0.310 0.000 0.969 283 Q CB 0.074 28.730 28.738 -0.137 0.000 1.115 283 Q HN 0.451 nan 8.270 nan 0.000 0.433 284 L N -0.870 120.104 121.223 -0.416 0.000 3.360 284 L HA 0.389 4.729 4.340 -0.000 0.000 0.303 284 L C -0.528 176.006 176.870 -0.561 0.000 1.218 284 L CA -0.290 54.273 54.840 -0.462 0.000 1.059 284 L CB 0.620 42.354 42.059 -0.540 0.000 1.468 284 L HN 0.332 nan 8.230 nan 0.000 0.614 285 H N -0.126 118.731 119.070 -0.354 0.000 2.954 285 H HA 0.421 4.977 4.556 -0.000 0.000 0.361 285 H C -0.153 175.027 175.328 -0.247 0.000 1.122 285 H CA -0.819 55.053 56.048 -0.294 0.000 1.217 285 H CB 2.220 31.748 29.762 -0.390 0.000 1.776 285 H HN 0.057 nan 8.280 nan 0.000 0.533 286 G N 1.728 110.542 108.800 0.024 0.000 2.432 286 G HA2 0.007 3.967 3.960 -0.000 0.000 0.239 286 G HA3 0.007 3.967 3.960 -0.000 0.000 0.239 286 G C 0.848 175.736 174.900 -0.020 0.000 1.291 286 G CA -0.275 44.818 45.100 -0.013 0.000 0.863 286 G HN 0.601 nan 8.290 nan 0.000 0.560 287 K N 1.051 121.448 120.400 -0.006 0.000 2.034 287 K HA -0.215 4.105 4.320 -0.000 0.000 0.214 287 K C 2.422 179.130 176.600 0.181 0.000 1.051 287 K CA 1.932 58.234 56.287 0.025 0.000 0.931 287 K CB -0.081 32.488 32.500 0.116 0.000 0.715 287 K HN 0.567 nan 8.250 nan 0.000 0.446 288 K N 1.147 121.665 120.400 0.196 0.000 2.113 288 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 288 K C 2.118 178.815 176.600 0.162 0.000 1.047 288 K CA 1.924 58.335 56.287 0.207 0.000 0.928 288 K CB 0.031 32.596 32.500 0.109 0.000 0.716 288 K HN 0.089 nan 8.250 nan 0.000 0.446 289 E N 0.142 120.384 120.200 0.070 0.000 2.051 289 E HA -0.029 4.321 4.350 -0.000 0.000 0.189 289 E C 1.703 178.325 176.600 0.036 0.000 0.979 289 E CA 1.288 57.682 56.400 -0.009 0.000 0.803 289 E CB -0.283 29.322 29.700 -0.158 0.000 0.761 289 E HN 0.340 nan 8.360 nan 0.000 0.451 290 A N -0.108 122.727 122.820 0.024 0.000 1.883 290 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 290 A C 2.088 179.888 177.584 0.361 0.000 1.186 290 A CA 1.731 53.877 52.037 0.182 0.000 0.624 290 A CB -1.139 17.809 19.000 -0.086 0.000 0.822 290 A HN 0.432 nan 8.150 nan 0.000 0.444 291 Y N 0.575 121.014 120.300 0.233 0.000 2.049 291 Y HA -0.221 4.329 4.550 -0.000 0.000 0.277 291 Y C 2.468 178.474 175.900 0.177 0.000 1.143 291 Y CA 1.840 60.060 58.100 0.200 0.000 1.115 291 Y CB -0.681 37.850 38.460 0.119 0.000 0.975 291 Y HN 0.324 nan 8.280 nan 0.000 0.487 292 D N -1.128 119.466 120.400 0.323 0.000 2.116 292 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 292 D C 2.253 178.676 176.300 0.204 0.000 0.998 292 D CA 2.025 56.145 54.000 0.201 0.000 0.836 292 D CB -0.857 40.022 40.800 0.132 0.000 0.951 292 D HN 0.281 nan 8.370 nan 0.000 0.449 293 T N 0.121 114.824 114.554 0.249 0.000 2.674 293 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 293 T C 1.873 176.809 174.700 0.393 0.000 1.039 293 T CA 0.828 63.110 62.100 0.304 0.000 1.150 293 T CB -0.360 68.680 68.868 0.287 0.000 0.864 293 T HN -0.002 nan 8.240 nan 0.000 0.427 294 L N 0.663 122.116 121.223 0.383 0.000 2.027 294 L HA 0.126 4.466 4.340 -0.000 0.000 0.206 294 L C 2.233 179.087 176.870 -0.027 0.000 1.074 294 L CA 1.578 56.424 54.840 0.010 0.000 0.745 294 L CB -0.642 41.463 42.059 0.076 0.000 0.898 294 L HN 0.354 nan 8.230 nan 0.000 0.433 295 I N -0.453 120.183 120.570 0.109 0.000 2.163 295 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 295 I C 2.582 178.722 176.117 0.038 0.000 1.085 295 I CA 1.653 63.000 61.300 0.078 0.000 1.347 295 I CB -0.387 37.686 38.000 0.123 0.000 1.044 295 I HN 0.270 nan 8.210 nan 0.000 0.408 296 K N 0.470 120.911 120.400 0.068 0.000 2.063 296 K HA -0.276 4.044 4.320 -0.000 0.000 0.208 296 K C 1.990 178.607 176.600 0.027 0.000 1.048 296 K CA 1.898 58.218 56.287 0.055 0.000 0.928 296 K CB -0.181 32.368 32.500 0.082 0.000 0.713 296 K HN 0.345 nan 8.250 nan 0.000 0.442 297 D N 0.536 120.942 120.400 0.010 0.000 2.097 297 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 297 D C 1.968 178.200 176.300 -0.114 0.000 0.984 297 D CA 1.029 54.995 54.000 -0.056 0.000 0.826 297 D CB 0.081 40.757 40.800 -0.207 0.000 0.973 297 D HN 0.223 nan 8.370 nan 0.000 0.460 298 L N 0.460 121.596 121.223 -0.145 0.000 2.093 298 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 298 L C 2.831 179.665 176.870 -0.059 0.000 1.085 298 L CA 0.830 55.600 54.840 -0.116 0.000 0.755 298 L CB -0.400 41.594 42.059 -0.109 0.000 0.904 298 L HN 0.029 nan 8.230 nan 0.000 0.435 299 K N 0.761 121.141 120.400 -0.033 0.000 2.002 299 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 299 K C 2.161 178.752 176.600 -0.015 0.000 1.048 299 K CA 1.545 57.823 56.287 -0.015 0.000 0.930 299 K CB 0.075 32.575 32.500 0.001 0.000 0.714 299 K HN 0.195 nan 8.250 nan 0.000 0.438 300 K N -0.110 120.283 120.400 -0.012 0.000 2.057 300 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 300 K C 2.148 178.737 176.600 -0.017 0.000 1.049 300 K CA 1.220 57.503 56.287 -0.008 0.000 0.931 300 K CB -0.128 32.373 32.500 0.002 0.000 0.714 300 K HN 0.180 nan 8.250 nan 0.000 0.440 301 A N 2.054 124.855 122.820 -0.032 0.000 1.877 301 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 301 A C 1.835 179.399 177.584 -0.032 0.000 1.186 301 A CA 1.594 53.609 52.037 -0.037 0.000 0.620 301 A CB -0.496 18.468 19.000 -0.059 0.000 0.822 301 A HN 0.215 nan 8.150 nan 0.000 0.443 302 N N 0.192 118.872 118.700 -0.034 0.000 2.104 302 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 302 N C 1.656 177.155 175.510 -0.019 0.000 1.024 302 N CA 1.390 54.424 53.050 -0.027 0.000 0.853 302 N CB -0.519 37.953 38.487 -0.026 0.000 1.008 302 N HN 0.511 nan 8.380 nan 0.000 0.424 303 L N 0.011 121.225 121.223 -0.014 0.000 2.056 303 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 303 L C 2.429 179.295 176.870 -0.007 0.000 1.078 303 L CA 0.774 55.609 54.840 -0.008 0.000 0.749 303 L CB -0.348 41.709 42.059 -0.004 0.000 0.901 303 L HN 0.208 nan 8.230 nan 0.000 0.433 304 C N -0.664 118.631 119.300 -0.009 0.000 2.429 304 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 304 C C 2.926 177.911 174.990 -0.008 0.000 1.262 304 C CA 1.530 60.543 59.018 -0.007 0.000 1.733 304 C CB -0.861 26.874 27.740 -0.009 0.000 2.010 304 C HN 0.534 nan 8.230 nan 0.000 0.483 305 T N 1.169 115.715 114.554 -0.014 0.000 2.857 305 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 305 T C 1.731 176.423 174.700 -0.013 0.000 1.048 305 T CA 0.971 63.062 62.100 -0.015 0.000 1.139 305 T CB -0.256 68.599 68.868 -0.021 0.000 0.874 305 T HN 0.440 nan 8.240 nan 0.000 0.455 306 L N 0.889 122.104 121.223 -0.013 0.000 2.012 306 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 306 L C 3.041 179.908 176.870 -0.004 0.000 1.073 306 L CA 1.434 56.267 54.840 -0.012 0.000 0.748 306 L CB -0.658 41.393 42.059 -0.012 0.000 0.891 306 L HN 0.251 nan 8.230 nan 0.000 0.431 307 A N -0.311 122.509 122.820 0.000 0.000 1.908 307 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 307 A C 2.147 179.736 177.584 0.008 0.000 1.181 307 A CA 1.930 53.971 52.037 0.007 0.000 0.627 307 A CB -0.464 18.540 19.000 0.006 0.000 0.818 307 A HN 0.503 nan 8.150 nan 0.000 0.445 308 E N -0.556 119.646 120.200 0.003 0.000 2.072 308 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 308 E C 2.112 178.715 176.600 0.005 0.000 0.982 308 E CA 1.260 57.662 56.400 0.004 0.000 0.803 308 E CB -0.117 29.583 29.700 -0.000 0.000 0.755 308 E HN 0.571 nan 8.360 nan 0.000 0.453 309 K N 0.507 120.906 120.400 -0.001 0.000 2.057 309 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 309 K C 2.067 178.670 176.600 0.004 0.000 1.050 309 K CA 0.857 57.142 56.287 -0.004 0.000 0.935 309 K CB 0.019 32.510 32.500 -0.016 0.000 0.715 309 K HN 0.065 nan 8.250 nan 0.000 0.439 310 I N 0.868 121.443 120.570 0.008 0.000 2.252 310 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 310 I C 2.680 178.835 176.117 0.063 0.000 1.102 310 I CA 1.088 62.407 61.300 0.032 0.000 1.385 310 I CB -0.197 37.825 38.000 0.036 0.000 1.064 310 I HN 0.243 nan 8.210 nan 0.000 0.414 311 Q N 0.691 120.518 119.800 0.044 0.000 2.096 311 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 311 Q C 2.069 178.096 176.000 0.045 0.000 0.982 311 Q CA 2.408 58.238 55.803 0.044 0.000 0.850 311 Q CB -0.083 28.672 28.738 0.027 0.000 0.901 311 Q HN 0.409 nan 8.270 nan 0.000 0.422 312 T N 0.955 115.530 114.554 0.036 0.000 2.746 312 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 312 T C 1.753 176.484 174.700 0.052 0.000 1.039 312 T CA 1.445 63.565 62.100 0.033 0.000 1.142 312 T CB -0.196 68.685 68.868 0.020 0.000 0.866 312 T HN 0.283 nan 8.240 nan 0.000 0.444 313 I N 0.569 121.180 120.570 0.069 0.000 2.127 313 I HA -0.158 4.012 4.170 -0.000 0.000 0.241 313 I C 2.269 178.482 176.117 0.160 0.000 1.075 313 I CA 1.375 62.743 61.300 0.114 0.000 1.334 313 I CB -0.369 37.703 38.000 0.120 0.000 1.040 313 I HN 0.219 nan 8.210 nan 0.000 0.405 314 I N 0.341 121.013 120.570 0.170 0.000 2.179 314 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 314 I C 2.458 178.602 176.117 0.046 0.000 1.088 314 I CA 1.563 62.931 61.300 0.114 0.000 1.357 314 I CB -0.326 37.727 38.000 0.090 0.000 1.051 314 I HN 0.209 nan 8.210 nan 0.000 0.409 315 L N 0.584 121.831 121.223 0.042 0.000 2.083 315 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 315 L C 2.650 179.533 176.870 0.022 0.000 1.083 315 L CA 1.367 56.220 54.840 0.023 0.000 0.752 315 L CB -0.614 41.457 42.059 0.020 0.000 0.899 315 L HN 0.262 nan 8.230 nan 0.000 0.433 316 K N 0.337 120.758 120.400 0.035 0.000 2.002 316 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 316 K C 1.627 178.245 176.600 0.029 0.000 1.048 316 K CA 2.057 58.363 56.287 0.032 0.000 0.930 316 K CB -0.044 32.480 32.500 0.041 0.000 0.714 316 K HN 0.193 nan 8.250 nan 0.000 0.438 317 D N 0.747 121.172 120.400 0.041 0.000 2.178 317 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 317 D C 1.753 178.045 176.300 -0.014 0.000 0.974 317 D CA 0.784 54.796 54.000 0.021 0.000 0.841 317 D CB -0.033 40.784 40.800 0.029 0.000 0.953 317 D HN 0.297 nan 8.370 nan 0.000 0.478 318 I N -0.260 120.298 120.570 -0.019 0.000 3.291 318 I HA -0.125 4.045 4.170 -0.000 0.000 0.279 318 I C 1.384 177.490 176.117 -0.018 0.000 1.294 318 I CA 0.928 62.209 61.300 -0.032 0.000 1.428 318 I CB 0.344 38.324 38.000 -0.033 0.000 1.070 318 I HN -0.120 nan 8.210 nan 0.000 0.478 319 T N -1.249 113.300 114.554 -0.008 0.000 3.040 319 T HA 0.133 4.483 4.350 -0.000 0.000 0.266 319 T C 0.600 175.299 174.700 -0.002 0.000 1.005 319 T CA 0.021 62.118 62.100 -0.004 0.000 0.906 319 T CB 0.099 68.968 68.868 0.000 0.000 1.082 319 T HN 0.238 nan 8.240 nan 0.000 0.531 320 S N 0.412 116.112 115.700 -0.001 0.000 2.610 320 S HA 0.223 4.693 4.470 -0.000 0.000 0.273 320 S C 0.591 175.190 174.600 -0.003 0.000 1.274 320 S CA -0.527 57.674 58.200 0.001 0.000 1.023 320 S CB 0.763 63.967 63.200 0.007 0.000 0.962 320 S HN 0.199 nan 8.310 nan 0.000 0.523 321 D N 1.358 121.757 120.400 -0.001 0.000 2.355 321 D HA 0.101 4.741 4.640 -0.000 0.000 0.206 321 D C 0.857 177.156 176.300 -0.002 0.000 1.010 321 D CA 0.399 54.397 54.000 -0.003 0.000 0.875 321 D CB -0.059 40.740 40.800 -0.002 0.000 0.966 321 D HN 0.604 nan 8.370 nan 0.000 0.512 322 S N 0.549 116.250 115.700 0.002 0.000 2.624 322 S HA 0.197 4.667 4.470 -0.000 0.000 0.263 322 S C 0.336 174.939 174.600 0.005 0.000 1.287 322 S CA -0.740 57.463 58.200 0.004 0.000 0.990 322 S CB 1.758 64.963 63.200 0.007 0.000 0.950 322 S HN -0.077 nan 8.310 nan 0.000 0.561 323 E N 0.148 120.352 120.200 0.007 0.000 2.398 323 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 323 E C -0.985 175.627 176.600 0.020 0.000 1.046 323 E CA 0.200 56.605 56.400 0.010 0.000 0.908 323 E CB 0.099 29.805 29.700 0.011 0.000 0.963 323 E HN 0.677 nan 8.360 nan 0.000 0.431 324 N N 2.245 120.962 118.700 0.029 0.000 2.818 324 N HA 0.143 4.883 4.740 -0.000 0.000 0.301 324 N C -0.488 175.071 175.510 0.083 0.000 1.821 324 N CA -0.155 52.929 53.050 0.057 0.000 0.930 324 N CB 1.093 39.623 38.487 0.072 0.000 1.263 324 N HN 0.250 nan 8.380 nan 0.000 0.487 325 S N 0.096 115.832 115.700 0.059 0.000 2.528 325 S HA -0.107 4.363 4.470 -0.000 0.000 0.244 325 S C 1.216 175.861 174.600 0.074 0.000 0.982 325 S CA 0.918 59.155 58.200 0.062 0.000 0.953 325 S CB -0.130 63.092 63.200 0.038 0.000 0.754 325 S HN 0.509 nan 8.310 nan 0.000 0.529 326 N N 0.371 119.119 118.700 0.080 0.000 2.336 326 N HA 0.231 4.971 4.740 -0.000 0.000 0.189 326 N C 1.003 176.550 175.510 0.062 0.000 1.113 326 N CA -0.109 52.974 53.050 0.056 0.000 0.858 326 N CB -0.237 38.269 38.487 0.031 0.000 0.970 326 N HN 0.363 nan 8.380 nan 0.000 0.471 327 F N 2.108 122.057 119.950 -0.002 0.000 2.065 327 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 327 F C 2.414 178.212 175.800 -0.002 0.000 1.112 327 F CA 1.610 59.609 58.000 -0.002 0.000 1.212 327 F CB -0.045 38.954 39.000 -0.002 0.000 0.975 327 F HN -0.052 nan 8.300 nan 0.000 0.476 328 R N 0.365 120.875 120.500 0.018 0.000 2.083 328 R HA -0.234 4.106 4.340 -0.000 0.000 0.237 328 R C 1.916 178.125 176.300 -0.153 0.000 1.137 328 R CA 2.316 58.374 56.100 -0.071 0.000 0.951 328 R CB -0.663 29.673 30.300 0.060 0.000 0.851 328 R HN 0.404 nan 8.270 nan 0.000 0.434 329 N N 0.301 118.947 118.700 -0.090 0.000 2.120 329 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 329 N C 1.558 176.993 175.510 -0.125 0.000 1.024 329 N CA 1.682 54.684 53.050 -0.080 0.000 0.852 329 N CB -0.094 38.369 38.487 -0.040 0.000 1.003 329 N HN 0.371 nan 8.380 nan 0.000 0.424 330 E N 0.391 120.487 120.200 -0.174 0.000 2.023 330 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 330 E C 1.762 178.216 176.600 -0.243 0.000 1.003 330 E CA 0.915 57.199 56.400 -0.193 0.000 0.809 330 E CB -0.059 29.520 29.700 -0.202 0.000 0.755 330 E HN 0.230 nan 8.360 nan 0.000 0.449 331 I N 1.364 121.689 120.570 -0.409 0.000 2.163 331 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 331 I C 2.335 178.342 176.117 -0.183 0.000 1.085 331 I CA 1.611 62.708 61.300 -0.338 0.000 1.347 331 I CB -1.251 36.471 38.000 -0.464 0.000 1.044 331 I HN 0.258 nan 8.210 nan 0.000 0.408 332 Q N 0.540 120.248 119.800 -0.154 0.000 2.135 332 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 332 Q C 2.327 178.284 176.000 -0.073 0.000 0.981 332 Q CA 2.204 57.953 55.803 -0.090 0.000 0.856 332 Q CB -0.180 28.518 28.738 -0.067 0.000 0.902 332 Q HN 0.613 nan 8.270 nan 0.000 0.425 333 S N 1.029 116.682 115.700 -0.079 0.000 2.423 333 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 333 S C 1.915 176.482 174.600 -0.055 0.000 1.014 333 S CA 0.747 58.912 58.200 -0.059 0.000 0.965 333 S CB -0.369 62.798 63.200 -0.055 0.000 0.785 333 S HN 0.271 nan 8.310 nan 0.000 0.495 334 L N 0.615 121.797 121.223 -0.069 0.000 2.362 334 L HA 0.123 4.463 4.340 -0.000 0.000 0.219 334 L C 1.752 178.595 176.870 -0.045 0.000 1.134 334 L CA 0.617 55.423 54.840 -0.057 0.000 0.807 334 L CB -0.118 41.900 42.059 -0.068 0.000 0.927 334 L HN 0.268 nan 8.230 nan 0.000 0.447 335 V N -0.043 119.844 119.914 -0.045 0.000 3.159 335 V HA 0.179 4.298 4.120 -0.000 0.000 0.333 335 V C 0.324 176.401 176.094 -0.028 0.000 1.424 335 V CA -0.452 61.828 62.300 -0.034 0.000 1.125 335 V CB 0.826 32.628 31.823 -0.036 0.000 1.075 335 V HN 0.082 nan 8.190 nan 0.000 0.482 336 L N 1.942 123.148 121.223 -0.029 0.000 2.540 336 L HA 0.287 4.627 4.340 -0.000 0.000 0.276 336 L C 0.134 176.994 176.870 -0.017 0.000 1.212 336 L CA 1.363 56.189 54.840 -0.023 0.000 0.893 336 L CB 0.396 42.441 42.059 -0.024 0.000 1.138 336 L HN 0.495 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 -0.009 0.000 0.976 337 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 337 E HN 0.000 nan 8.360 nan 0.000 0.440