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_O DATA FIRST_RESID 223 DATA SEQUENCE NLSDVDLSKY ITTIAGVMTL SQVKGFVRKN GVNEAKIDEI KNDNVQDTAE DATA SEQUENCE QKVQLLRNWH QLHGKKEAYD TLIKDLKKAN LCTLAEKIQT IILKDITSDS DATA SEQUENCE ENSNFRNEIQ SLVLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 223 N HA 0.000 nan 4.740 nan 0.000 0.220 223 N C 0.000 175.515 175.510 0.008 0.000 1.280 223 N CA 0.000 53.054 53.050 0.006 0.000 0.885 223 N CB 0.000 38.490 38.487 0.005 0.000 1.341 224 L N 1.724 122.952 121.223 0.008 0.000 2.667 224 L HA 0.310 4.650 4.340 0.000 0.000 0.232 224 L C 1.473 178.350 176.870 0.012 0.000 1.138 224 L CA 0.642 55.488 54.840 0.010 0.000 0.921 224 L CB 0.031 42.095 42.059 0.009 0.000 1.180 224 L HN 0.239 nan 8.230 nan 0.000 0.487 225 S N -0.557 115.150 115.700 0.012 0.000 2.365 225 S HA -0.280 4.190 4.470 0.000 0.000 0.225 225 S C 1.502 176.113 174.600 0.019 0.000 1.039 225 S CA 1.857 60.066 58.200 0.016 0.000 1.033 225 S CB -0.299 62.911 63.200 0.017 0.000 0.887 225 S HN 0.410 nan 8.310 nan 0.000 0.447 226 D N 0.682 121.092 120.400 0.017 0.000 2.224 226 D HA 0.025 4.665 4.640 0.000 0.000 0.205 226 D C 1.779 178.089 176.300 0.016 0.000 0.965 226 D CA 0.613 54.623 54.000 0.016 0.000 0.852 226 D CB -0.078 40.730 40.800 0.014 0.000 0.947 226 D HN 0.282 nan 8.370 nan 0.000 0.494 227 V N 0.674 120.598 119.914 0.016 0.000 2.307 227 V HA -0.178 3.942 4.120 0.000 0.000 0.245 227 V C 1.757 177.865 176.094 0.025 0.000 1.045 227 V CA 1.718 64.028 62.300 0.017 0.000 1.024 227 V CB -0.388 31.444 31.823 0.014 0.000 0.651 227 V HN 0.223 nan 8.190 nan 0.000 0.449 228 D N -0.110 120.305 120.400 0.026 0.000 2.144 228 D HA -0.132 4.508 4.640 0.000 0.000 0.200 228 D C 1.974 178.311 176.300 0.062 0.000 0.978 228 D CA 1.070 55.092 54.000 0.036 0.000 0.833 228 D CB -0.150 40.663 40.800 0.021 0.000 0.961 228 D HN 0.361 nan 8.370 nan 0.000 0.470 229 L N 0.441 121.693 121.223 0.048 0.000 2.093 229 L HA -0.092 4.248 4.340 0.000 0.000 0.208 229 L C 2.230 179.123 176.870 0.039 0.000 1.085 229 L CA 1.431 56.303 54.840 0.053 0.000 0.755 229 L CB -0.540 41.519 42.059 -0.000 0.000 0.904 229 L HN -0.147 nan 8.230 nan 0.000 0.435 230 S N -0.809 114.905 115.700 0.023 0.000 2.368 230 S HA -0.180 4.290 4.470 0.000 0.000 0.224 230 S C 2.040 176.651 174.600 0.020 0.000 1.029 230 S CA 1.340 59.544 58.200 0.007 0.000 0.988 230 S CB -0.156 63.048 63.200 0.007 0.000 0.838 230 S HN 0.521 nan 8.310 nan 0.000 0.462 231 K N -0.327 120.100 120.400 0.045 0.000 2.032 231 K HA -0.159 4.161 4.320 0.000 0.000 0.209 231 K C 2.058 178.717 176.600 0.099 0.000 1.048 231 K CA 1.811 58.132 56.287 0.057 0.000 0.927 231 K CB -0.485 32.050 32.500 0.058 0.000 0.712 231 K HN 0.508 nan 8.250 nan 0.000 0.441 232 Y N 1.955 122.243 120.300 -0.020 0.000 2.089 232 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 232 Y C 1.884 177.776 175.900 -0.014 0.000 1.139 232 Y CA 1.274 59.364 58.100 -0.016 0.000 1.123 232 Y CB -0.382 38.061 38.460 -0.029 0.000 0.980 232 Y HN -0.073 nan 8.280 nan 0.000 0.493 233 I N -0.127 120.269 120.570 -0.290 0.000 2.361 233 I HA -0.277 3.893 4.170 0.000 0.000 0.251 233 I C 2.172 178.178 176.117 -0.185 0.000 1.133 233 I CA 1.806 62.887 61.300 -0.366 0.000 1.413 233 I CB -1.585 36.285 38.000 -0.216 0.000 1.073 233 I HN 0.293 nan 8.210 nan 0.000 0.424 234 T N 0.656 115.155 114.554 -0.092 0.000 2.746 234 T HA -0.152 4.198 4.350 0.000 0.000 0.267 234 T C 1.924 176.592 174.700 -0.053 0.000 1.039 234 T CA 2.045 64.113 62.100 -0.054 0.000 1.142 234 T CB -0.248 68.607 68.868 -0.021 0.000 0.866 234 T HN 0.350 nan 8.240 nan 0.000 0.444 235 T N 2.463 116.996 114.554 -0.035 0.000 2.684 235 T HA -0.059 4.291 4.350 0.000 0.000 0.267 235 T C 1.911 176.580 174.700 -0.051 0.000 1.036 235 T CA 0.844 62.936 62.100 -0.012 0.000 1.148 235 T CB -0.275 68.626 68.868 0.056 0.000 0.863 235 T HN 0.194 nan 8.240 nan 0.000 0.436 236 I N 1.773 122.270 120.570 -0.122 0.000 2.226 236 I HA -0.100 4.070 4.170 0.000 0.000 0.245 236 I C 2.948 178.986 176.117 -0.132 0.000 1.100 236 I CA 1.024 62.234 61.300 -0.149 0.000 1.374 236 I CB -1.752 36.100 38.000 -0.247 0.000 1.057 236 I HN 0.183 nan 8.210 nan 0.000 0.413 237 A N 1.014 123.763 122.820 -0.119 0.000 1.948 237 A HA -0.149 4.171 4.320 0.000 0.000 0.220 237 A C 2.444 179.987 177.584 -0.069 0.000 1.177 237 A CA 1.956 53.940 52.037 -0.088 0.000 0.636 237 A CB -1.356 17.605 19.000 -0.065 0.000 0.815 237 A HN 0.457 nan 8.150 nan 0.000 0.449 238 G N -1.728 107.037 108.800 -0.058 0.000 2.598 238 G HA2 0.111 4.071 3.960 0.000 0.000 0.215 238 G HA3 0.111 4.071 3.960 0.000 0.000 0.215 238 G C 1.006 175.878 174.900 -0.046 0.000 1.131 238 G CA 1.017 46.092 45.100 -0.042 0.000 0.785 238 G HN 0.381 nan 8.290 nan 0.000 0.539 239 V N 0.411 120.289 119.914 -0.060 0.000 3.376 239 V HA 0.472 4.592 4.120 0.000 0.000 0.313 239 V C 0.245 176.291 176.094 -0.081 0.000 1.393 239 V CA 0.298 62.560 62.300 -0.062 0.000 1.125 239 V CB -0.341 31.446 31.823 -0.060 0.000 1.037 239 V HN 0.252 nan 8.190 nan 0.000 0.440 240 M N 0.217 119.766 119.600 -0.085 0.000 2.484 240 M HA 0.415 4.895 4.480 0.000 0.000 0.289 240 M C -0.078 176.182 176.300 -0.067 0.000 1.206 240 M CA -0.417 54.827 55.300 -0.094 0.000 0.892 240 M CB 2.508 35.026 32.600 -0.136 0.000 1.712 240 M HN 0.106 nan 8.290 nan 0.000 0.462 241 T N -0.970 113.550 114.554 -0.057 0.000 2.874 241 T HA 0.325 4.675 4.350 0.000 0.000 0.281 241 T C 0.758 175.437 174.700 -0.035 0.000 0.994 241 T CA -0.888 61.188 62.100 -0.040 0.000 1.015 241 T CB 1.217 70.066 68.868 -0.032 0.000 1.028 241 T HN 0.621 nan 8.240 nan 0.000 0.523 242 L N 1.627 122.835 121.223 -0.024 0.000 2.043 242 L HA -0.079 4.261 4.340 0.000 0.000 0.212 242 L C 2.753 179.616 176.870 -0.012 0.000 1.075 242 L CA 2.571 57.401 54.840 -0.017 0.000 0.752 242 L CB -1.388 40.665 42.059 -0.011 0.000 0.891 242 L HN 0.975 nan 8.230 nan 0.000 0.432 243 S N -1.396 114.297 115.700 -0.012 0.000 2.368 243 S HA -0.293 4.177 4.470 0.000 0.000 0.224 243 S C 2.082 176.678 174.600 -0.007 0.000 1.029 243 S CA 1.466 59.661 58.200 -0.008 0.000 0.988 243 S CB -0.537 62.659 63.200 -0.008 0.000 0.838 243 S HN 0.706 nan 8.310 nan 0.000 0.462 244 Q N 0.185 119.974 119.800 -0.019 0.000 2.084 244 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 244 Q C 2.087 178.080 176.000 -0.013 0.000 0.978 244 Q CA 2.019 57.808 55.803 -0.025 0.000 0.844 244 Q CB -0.257 28.449 28.738 -0.052 0.000 0.898 244 Q HN 0.545 nan 8.270 nan 0.000 0.426 245 V N 1.127 121.026 119.914 -0.024 0.000 2.343 245 V HA -0.256 3.864 4.120 0.000 0.000 0.247 245 V C 2.231 178.345 176.094 0.034 0.000 1.051 245 V CA 2.045 64.342 62.300 -0.005 0.000 1.036 245 V CB -0.496 31.314 31.823 -0.022 0.000 0.654 245 V HN 0.334 nan 8.190 nan 0.000 0.451 246 K N 0.181 120.591 120.400 0.016 0.000 2.032 246 K HA -0.143 4.177 4.320 0.000 0.000 0.209 246 K C 2.268 178.875 176.600 0.012 0.000 1.048 246 K CA 1.562 57.857 56.287 0.014 0.000 0.927 246 K CB -0.713 31.792 32.500 0.008 0.000 0.712 246 K HN 0.560 nan 8.250 nan 0.000 0.441 247 G N 0.974 109.787 108.800 0.022 0.000 2.446 247 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 247 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 247 G C 1.340 176.260 174.900 0.033 0.000 1.168 247 G CA 0.648 45.762 45.100 0.024 0.000 0.771 247 G HN 0.255 nan 8.290 nan 0.000 0.551 248 F N 2.062 121.940 119.950 -0.121 0.000 2.075 248 F HA -0.148 4.379 4.527 0.000 0.000 0.297 248 F C 2.802 178.486 175.800 -0.193 0.000 1.113 248 F CA 2.044 59.933 58.000 -0.185 0.000 1.218 248 F CB -0.626 38.203 39.000 -0.284 0.000 0.984 248 F HN 0.081 nan 8.300 nan 0.000 0.472 249 V N -0.697 119.041 119.914 -0.293 0.000 2.490 249 V HA -0.194 3.926 4.120 0.000 0.000 0.250 249 V C 2.419 178.424 176.094 -0.149 0.000 1.061 249 V CA 1.893 64.016 62.300 -0.295 0.000 1.064 249 V CB -1.078 30.725 31.823 -0.033 0.000 0.670 249 V HN 0.353 nan 8.190 nan 0.000 0.461 250 R N 0.375 120.818 120.500 -0.095 0.000 2.081 250 R HA -0.102 4.238 4.340 0.000 0.000 0.235 250 R C 2.558 178.817 176.300 -0.068 0.000 1.131 250 R CA 1.929 57.999 56.100 -0.050 0.000 0.960 250 R CB -0.356 29.928 30.300 -0.026 0.000 0.856 250 R HN 0.501 nan 8.270 nan 0.000 0.436 251 K N 0.035 120.364 120.400 -0.119 0.000 2.283 251 K HA -0.023 4.297 4.320 0.000 0.000 0.202 251 K C 0.280 176.805 176.600 -0.123 0.000 1.048 251 K CA 0.777 57.000 56.287 -0.107 0.000 0.948 251 K CB 0.241 32.675 32.500 -0.110 0.000 0.742 251 K HN 0.174 nan 8.250 nan 0.000 0.458 252 N N -0.348 118.237 118.700 -0.192 0.000 2.598 252 N HA 0.097 4.837 4.740 0.000 0.000 0.309 252 N C -0.143 175.476 175.510 0.182 0.000 1.645 252 N CA 0.445 53.450 53.050 -0.076 0.000 0.936 252 N CB 1.696 39.998 38.487 -0.309 0.000 1.323 252 N HN 0.263 nan 8.380 nan 0.000 0.497 253 G N -0.357 108.513 108.800 0.118 0.000 2.176 253 G HA2 -0.250 3.710 3.960 0.000 0.000 0.232 253 G HA3 -0.250 3.710 3.960 0.000 0.000 0.232 253 G C -0.096 174.863 174.900 0.098 0.000 0.986 253 G CA -0.330 44.847 45.100 0.128 0.000 0.643 253 G HN 0.238 nan 8.290 nan 0.000 0.522 254 V N 3.849 123.818 119.914 0.093 0.000 2.320 254 V HA 0.295 4.415 4.120 0.000 0.000 0.265 254 V C 0.461 176.578 176.094 0.038 0.000 1.048 254 V CA -1.015 61.329 62.300 0.073 0.000 0.865 254 V CB 0.557 32.438 31.823 0.096 0.000 1.043 254 V HN 0.499 nan 8.190 nan 0.000 0.474 255 N N 4.064 122.781 118.700 0.029 0.000 2.479 255 N HA 0.014 4.754 4.740 0.000 0.000 0.257 255 N C 0.753 176.272 175.510 0.016 0.000 1.232 255 N CA -0.315 52.746 53.050 0.017 0.000 0.920 255 N CB 1.324 39.819 38.487 0.012 0.000 1.105 255 N HN 0.501 nan 8.380 nan 0.000 0.444 256 E N 0.994 121.200 120.200 0.011 0.000 2.301 256 E HA -0.244 4.106 4.350 0.000 0.000 0.202 256 E C 1.726 178.332 176.600 0.011 0.000 1.017 256 E CA 1.892 58.298 56.400 0.010 0.000 0.831 256 E CB -0.238 29.466 29.700 0.007 0.000 0.742 256 E HN 0.740 nan 8.360 nan 0.000 0.491 257 A N 1.382 124.208 122.820 0.011 0.000 1.834 257 A HA -0.279 4.041 4.320 0.000 0.000 0.216 257 A C 1.918 179.510 177.584 0.014 0.000 1.203 257 A CA 1.868 53.911 52.037 0.010 0.000 0.621 257 A CB -0.428 18.578 19.000 0.009 0.000 0.841 257 A HN 0.129 nan 8.150 nan 0.000 0.446 258 K N -0.480 119.931 120.400 0.018 0.000 2.152 258 K HA -0.072 4.248 4.320 0.000 0.000 0.206 258 K C 1.833 178.449 176.600 0.026 0.000 1.048 258 K CA 1.352 57.653 56.287 0.024 0.000 0.933 258 K CB -0.402 32.117 32.500 0.031 0.000 0.721 258 K HN 0.566 nan 8.250 nan 0.000 0.447 259 I N 1.353 121.938 120.570 0.024 0.000 2.142 259 I HA -0.276 3.894 4.170 0.000 0.000 0.240 259 I C 1.546 177.673 176.117 0.017 0.000 1.078 259 I CA 1.425 62.738 61.300 0.023 0.000 1.343 259 I CB -0.331 37.680 38.000 0.018 0.000 1.046 259 I HN 0.122 nan 8.210 nan 0.000 0.405 260 D N 0.515 120.923 120.400 0.014 0.000 2.117 260 D HA -0.209 4.431 4.640 0.000 0.000 0.198 260 D C 2.037 178.344 176.300 0.011 0.000 0.982 260 D CA 0.965 54.971 54.000 0.011 0.000 0.828 260 D CB -0.206 40.599 40.800 0.009 0.000 0.967 260 D HN 0.316 nan 8.370 nan 0.000 0.464 261 E N 0.205 120.412 120.200 0.012 0.000 2.097 261 E HA -0.190 4.160 4.350 0.000 0.000 0.196 261 E C 2.073 178.681 176.600 0.014 0.000 1.000 261 E CA 0.852 57.260 56.400 0.012 0.000 0.804 261 E CB -0.089 29.619 29.700 0.013 0.000 0.740 261 E HN 0.292 nan 8.360 nan 0.000 0.454 262 I N 0.655 121.235 120.570 0.018 0.000 2.286 262 I HA -0.234 3.936 4.170 0.000 0.000 0.245 262 I C 2.709 178.835 176.117 0.015 0.000 1.104 262 I CA 1.040 62.351 61.300 0.019 0.000 1.397 262 I CB -0.273 37.743 38.000 0.026 0.000 1.072 262 I HN 0.104 nan 8.210 nan 0.000 0.417 263 K N 1.153 121.561 120.400 0.013 0.000 2.097 263 K HA -0.200 4.120 4.320 0.000 0.000 0.206 263 K C 1.519 178.124 176.600 0.008 0.000 1.049 263 K CA 1.809 58.102 56.287 0.010 0.000 0.933 263 K CB -0.004 32.501 32.500 0.009 0.000 0.717 263 K HN 0.211 nan 8.250 nan 0.000 0.442 264 N N 0.821 119.526 118.700 0.008 0.000 2.422 264 N HA -0.065 4.675 4.740 0.000 0.000 0.181 264 N C 0.691 176.205 175.510 0.006 0.000 1.080 264 N CA 0.617 53.671 53.050 0.006 0.000 0.893 264 N CB 0.173 38.664 38.487 0.006 0.000 0.973 264 N HN 0.240 nan 8.380 nan 0.000 0.456 265 D N 0.051 120.456 120.400 0.008 0.000 2.323 265 D HA 0.067 4.707 4.640 0.000 0.000 0.209 265 D C -0.421 175.883 176.300 0.007 0.000 0.973 265 D CA 0.665 54.669 54.000 0.008 0.000 0.874 265 D CB 0.165 40.971 40.800 0.010 0.000 0.930 265 D HN 0.096 nan 8.370 nan 0.000 0.521 266 N N 0.273 118.977 118.700 0.007 0.000 2.711 266 N HA 0.042 4.782 4.740 0.000 0.000 0.263 266 N C 1.208 176.720 175.510 0.004 0.000 1.667 266 N CA 0.054 53.108 53.050 0.005 0.000 0.785 266 N CB 1.749 40.240 38.487 0.006 0.000 1.231 266 N HN -0.059 nan 8.380 nan 0.000 0.503 267 V N -0.865 119.051 119.914 0.003 0.000 2.358 267 V HA -0.257 3.863 4.120 0.000 0.000 0.246 267 V C 2.358 178.453 176.094 0.001 0.000 1.047 267 V CA 1.440 63.741 62.300 0.002 0.000 1.035 267 V CB -0.508 31.317 31.823 0.002 0.000 0.658 267 V HN 0.419 nan 8.190 nan 0.000 0.452 268 Q N 0.378 120.179 119.800 0.001 0.000 2.137 268 Q HA -0.060 4.280 4.340 0.000 0.000 0.198 268 Q C 0.722 176.721 176.000 -0.000 0.000 0.960 268 Q CA 1.435 57.238 55.803 0.000 0.000 0.847 268 Q CB -0.303 28.435 28.738 0.000 0.000 0.915 268 Q HN 0.563 nan 8.270 nan 0.000 0.448 269 D N 1.143 121.543 120.400 0.000 0.000 2.500 269 D HA 0.139 4.779 4.640 0.000 0.000 0.219 269 D C -0.034 176.265 176.300 -0.001 0.000 1.137 269 D CA -0.080 53.920 54.000 -0.001 0.000 0.946 269 D CB 1.179 41.979 40.800 0.000 0.000 1.022 269 D HN 0.069 nan 8.370 nan 0.000 0.518 270 T N 1.201 115.754 114.554 -0.003 0.000 2.833 270 T HA -0.104 4.246 4.350 0.000 0.000 0.269 270 T C 1.784 176.480 174.700 -0.006 0.000 1.054 270 T CA 1.329 63.427 62.100 -0.004 0.000 1.135 270 T CB 0.255 69.119 68.868 -0.006 0.000 0.869 270 T HN 0.491 nan 8.240 nan 0.000 0.466 271 A N 1.244 124.060 122.820 -0.007 0.000 1.902 271 A HA -0.090 4.230 4.320 0.000 0.000 0.217 271 A C 2.185 179.765 177.584 -0.008 0.000 1.181 271 A CA 1.822 53.853 52.037 -0.010 0.000 0.623 271 A CB -0.506 18.488 19.000 -0.010 0.000 0.818 271 A HN 0.416 nan 8.150 nan 0.000 0.443 272 E N -0.116 120.081 120.200 -0.004 0.000 2.150 272 E HA -0.180 4.170 4.350 0.000 0.000 0.193 272 E C 2.063 178.665 176.600 0.004 0.000 0.985 272 E CA 1.494 57.894 56.400 0.000 0.000 0.814 272 E CB -0.362 29.340 29.700 0.002 0.000 0.752 272 E HN 0.694 nan 8.360 nan 0.000 0.466 273 Q N 0.210 120.012 119.800 0.004 0.000 2.030 273 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 273 Q C 1.974 177.980 176.000 0.010 0.000 0.986 273 Q CA 2.012 57.820 55.803 0.008 0.000 0.843 273 Q CB -0.006 28.735 28.738 0.005 0.000 0.904 273 Q HN 0.178 nan 8.270 nan 0.000 0.420 274 K N -0.562 119.838 120.400 0.001 0.000 2.063 274 K HA -0.150 4.170 4.320 0.000 0.000 0.208 274 K C 2.054 178.655 176.600 0.003 0.000 1.048 274 K CA 1.614 57.898 56.287 -0.004 0.000 0.928 274 K CB -0.118 32.369 32.500 -0.022 0.000 0.713 274 K HN 0.114 nan 8.250 nan 0.000 0.442 275 V N 1.198 121.111 119.914 -0.001 0.000 2.358 275 V HA -0.238 3.882 4.120 0.000 0.000 0.246 275 V C 2.396 178.506 176.094 0.027 0.000 1.047 275 V CA 1.713 64.013 62.300 0.000 0.000 1.035 275 V CB -0.461 31.356 31.823 -0.009 0.000 0.658 275 V HN 0.277 nan 8.190 nan 0.000 0.452 276 Q N -0.070 119.748 119.800 0.030 0.000 2.050 276 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 276 Q C 2.115 178.159 176.000 0.073 0.000 0.980 276 Q CA 1.792 57.622 55.803 0.045 0.000 0.840 276 Q CB -0.419 28.339 28.738 0.033 0.000 0.898 276 Q HN 0.589 nan 8.270 nan 0.000 0.424 277 L N -0.454 120.810 121.223 0.069 0.000 2.012 277 L HA -0.239 4.101 4.340 0.000 0.000 0.210 277 L C 2.233 179.205 176.870 0.169 0.000 1.073 277 L CA 1.196 56.093 54.840 0.096 0.000 0.748 277 L CB -0.460 41.637 42.059 0.063 0.000 0.891 277 L HN 0.312 nan 8.230 nan 0.000 0.431 278 L N -1.057 120.261 121.223 0.158 0.000 2.141 278 L HA -0.169 4.171 4.340 0.000 0.000 0.209 278 L C 2.792 179.882 176.870 0.368 0.000 1.094 278 L CA 0.973 55.984 54.840 0.286 0.000 0.763 278 L CB -0.430 41.711 42.059 0.137 0.000 0.908 278 L HN 0.196 nan 8.230 nan 0.000 0.437 279 R N 0.025 120.640 120.500 0.192 0.000 2.073 279 R HA -0.190 4.150 4.340 0.000 0.000 0.234 279 R C 2.076 178.484 176.300 0.180 0.000 1.134 279 R CA 1.940 58.131 56.100 0.151 0.000 0.952 279 R CB -0.424 29.922 30.300 0.077 0.000 0.850 279 R HN 0.344 nan 8.270 nan 0.000 0.433 280 N N -0.207 118.593 118.700 0.168 0.000 2.084 280 N HA -0.219 4.521 4.740 0.000 0.000 0.190 280 N C 1.394 177.016 175.510 0.187 0.000 1.030 280 N CA 1.489 54.624 53.050 0.142 0.000 0.849 280 N CB -0.191 38.368 38.487 0.119 0.000 1.012 280 N HN 0.299 nan 8.380 nan 0.000 0.423 281 W N 0.924 122.280 121.300 0.094 0.000 2.358 281 W HA -0.171 4.489 4.660 0.000 0.000 0.303 281 W C 2.357 178.984 176.519 0.179 0.000 1.208 281 W CA 1.582 58.995 57.345 0.113 0.000 1.274 281 W CB -0.773 28.730 29.460 0.072 0.000 1.138 281 W HN 0.227 nan 8.180 nan 0.000 0.515 282 H N 0.824 119.776 119.070 -0.196 0.000 2.421 282 H HA -0.149 4.407 4.556 0.000 0.000 0.298 282 H C 1.297 176.404 175.328 -0.368 0.000 1.087 282 H CA 1.846 57.550 56.048 -0.574 0.000 1.330 282 H CB -0.284 29.398 29.762 -0.134 0.000 1.388 282 H HN 0.445 nan 8.280 nan 0.000 0.526 283 Q N 0.101 119.826 119.800 -0.125 0.000 2.297 283 Q HA 0.146 4.486 4.340 0.000 0.000 0.265 283 Q C 0.440 176.337 176.000 -0.172 0.000 0.904 283 Q CA 0.014 55.745 55.803 -0.120 0.000 0.969 283 Q CB 0.106 28.844 28.738 0.000 0.000 1.115 283 Q HN 0.429 nan 8.270 nan 0.000 0.433 284 L N -0.238 120.827 121.223 -0.263 0.000 3.386 284 L HA 0.379 4.719 4.340 0.000 0.000 0.307 284 L C -0.474 176.021 176.870 -0.625 0.000 1.235 284 L CA -0.211 54.425 54.840 -0.339 0.000 1.056 284 L CB 0.648 42.553 42.059 -0.255 0.000 1.453 284 L HN 0.350 nan 8.230 nan 0.000 0.615 285 H N -0.387 118.459 119.070 -0.372 0.000 2.954 285 H HA 0.312 4.868 4.556 0.000 0.000 0.361 285 H C -0.186 174.967 175.328 -0.291 0.000 1.122 285 H CA -0.514 55.339 56.048 -0.325 0.000 1.217 285 H CB 2.325 31.836 29.762 -0.418 0.000 1.776 285 H HN 0.074 nan 8.280 nan 0.000 0.533 286 G N 1.578 110.338 108.800 -0.068 0.000 2.484 286 G HA2 -0.035 3.925 3.960 0.000 0.000 0.235 286 G HA3 -0.035 3.925 3.960 0.000 0.000 0.235 286 G C 0.723 175.586 174.900 -0.061 0.000 1.282 286 G CA -0.210 44.854 45.100 -0.060 0.000 0.857 286 G HN 0.510 nan 8.290 nan 0.000 0.571 287 K N 1.115 121.470 120.400 -0.076 0.000 2.020 287 K HA -0.133 4.187 4.320 0.000 0.000 0.212 287 K C 2.521 179.161 176.600 0.065 0.000 1.050 287 K CA 1.413 57.639 56.287 -0.102 0.000 0.929 287 K CB -0.115 32.367 32.500 -0.031 0.000 0.714 287 K HN 0.352 nan 8.250 nan 0.000 0.443 288 K N 1.117 121.610 120.400 0.155 0.000 2.113 288 K HA -0.237 4.083 4.320 0.000 0.000 0.208 288 K C 2.138 178.852 176.600 0.190 0.000 1.047 288 K CA 1.975 58.388 56.287 0.209 0.000 0.928 288 K CB -0.029 32.547 32.500 0.126 0.000 0.716 288 K HN 0.275 nan 8.250 nan 0.000 0.446 289 E N -0.219 120.060 120.200 0.132 0.000 2.086 289 E HA 0.012 4.362 4.350 0.000 0.000 0.190 289 E C 1.728 178.416 176.600 0.147 0.000 0.975 289 E CA 1.249 57.732 56.400 0.138 0.000 0.813 289 E CB -0.251 29.540 29.700 0.151 0.000 0.768 289 E HN 0.199 nan 8.360 nan 0.000 0.457 290 A N -0.085 122.777 122.820 0.070 0.000 1.908 290 A HA -0.173 4.147 4.320 0.000 0.000 0.218 290 A C 2.013 179.794 177.584 0.327 0.000 1.181 290 A CA 1.597 53.707 52.037 0.120 0.000 0.627 290 A CB -1.051 17.810 19.000 -0.232 0.000 0.818 290 A HN 0.422 nan 8.150 nan 0.000 0.445 291 Y N 0.808 121.237 120.300 0.215 0.000 2.070 291 Y HA -0.210 4.340 4.550 0.000 0.000 0.279 291 Y C 2.407 178.409 175.900 0.169 0.000 1.134 291 Y CA 1.693 59.907 58.100 0.190 0.000 1.113 291 Y CB -0.794 37.738 38.460 0.119 0.000 0.981 291 Y HN 0.354 nan 8.280 nan 0.000 0.487 292 D N -0.965 119.633 120.400 0.330 0.000 2.116 292 D HA -0.184 4.456 4.640 0.000 0.000 0.193 292 D C 2.233 178.657 176.300 0.205 0.000 0.998 292 D CA 2.339 56.465 54.000 0.209 0.000 0.836 292 D CB -0.991 39.904 40.800 0.157 0.000 0.951 292 D HN 0.486 nan 8.370 nan 0.000 0.449 293 T N -0.534 114.174 114.554 0.258 0.000 2.737 293 T HA -0.144 4.207 4.350 0.000 0.000 0.265 293 T C 2.034 176.926 174.700 0.321 0.000 1.038 293 T CA 0.789 63.072 62.100 0.304 0.000 1.144 293 T CB -0.666 68.406 68.868 0.340 0.000 0.866 293 T HN 0.062 nan 8.240 nan 0.000 0.434 294 L N 0.941 122.340 121.223 0.293 0.000 2.017 294 L HA 0.200 4.540 4.340 0.000 0.000 0.208 294 L C 2.447 179.269 176.870 -0.079 0.000 1.073 294 L CA 1.311 56.097 54.840 -0.091 0.000 0.745 294 L CB -0.751 41.332 42.059 0.040 0.000 0.894 294 L HN 0.308 nan 8.230 nan 0.000 0.432 295 I N -0.624 119.994 120.570 0.079 0.000 2.163 295 I HA -0.349 3.821 4.170 0.000 0.000 0.243 295 I C 2.509 178.633 176.117 0.012 0.000 1.085 295 I CA 1.438 62.770 61.300 0.055 0.000 1.347 295 I CB -0.343 37.715 38.000 0.096 0.000 1.044 295 I HN 0.257 nan 8.210 nan 0.000 0.408 296 K N 0.175 120.598 120.400 0.040 0.000 2.063 296 K HA -0.269 4.051 4.320 0.000 0.000 0.208 296 K C 1.918 178.512 176.600 -0.010 0.000 1.048 296 K CA 1.864 58.169 56.287 0.030 0.000 0.928 296 K CB -0.337 32.204 32.500 0.067 0.000 0.713 296 K HN 0.410 nan 8.250 nan 0.000 0.442 297 D N 1.018 121.385 120.400 -0.056 0.000 2.097 297 D HA -0.156 4.484 4.640 0.000 0.000 0.195 297 D C 1.969 178.172 176.300 -0.162 0.000 0.989 297 D CA 1.044 54.960 54.000 -0.139 0.000 0.827 297 D CB 0.090 40.649 40.800 -0.401 0.000 0.966 297 D HN 0.131 nan 8.370 nan 0.000 0.456 298 L N 0.546 121.660 121.223 -0.181 0.000 2.093 298 L HA -0.119 4.221 4.340 0.000 0.000 0.208 298 L C 2.838 179.663 176.870 -0.075 0.000 1.085 298 L CA 0.819 55.578 54.840 -0.136 0.000 0.755 298 L CB -0.431 41.555 42.059 -0.121 0.000 0.904 298 L HN 0.030 nan 8.230 nan 0.000 0.435 299 K N 0.856 121.226 120.400 -0.050 0.000 2.009 299 K HA -0.222 4.098 4.320 0.000 0.000 0.210 299 K C 2.119 178.703 176.600 -0.026 0.000 1.049 299 K CA 1.625 57.896 56.287 -0.028 0.000 0.929 299 K CB 0.044 32.537 32.500 -0.012 0.000 0.714 299 K HN 0.235 nan 8.250 nan 0.000 0.440 300 K N -0.126 120.258 120.400 -0.027 0.000 2.097 300 K HA -0.088 4.232 4.320 0.000 0.000 0.205 300 K C 2.194 178.777 176.600 -0.028 0.000 1.050 300 K CA 1.073 57.349 56.287 -0.020 0.000 0.938 300 K CB -0.105 32.388 32.500 -0.011 0.000 0.718 300 K HN 0.198 nan 8.250 nan 0.000 0.442 301 A N 2.190 124.983 122.820 -0.045 0.000 1.877 301 A HA -0.191 4.129 4.320 0.000 0.000 0.216 301 A C 1.845 179.405 177.584 -0.039 0.000 1.186 301 A CA 1.578 53.587 52.037 -0.047 0.000 0.620 301 A CB -0.490 18.468 19.000 -0.071 0.000 0.822 301 A HN 0.211 nan 8.150 nan 0.000 0.443 302 N N 0.247 118.922 118.700 -0.040 0.000 2.069 302 N HA -0.122 4.618 4.740 0.000 0.000 0.191 302 N C 1.649 177.145 175.510 -0.023 0.000 1.031 302 N CA 1.466 54.497 53.050 -0.032 0.000 0.852 302 N CB -0.549 37.920 38.487 -0.031 0.000 1.018 302 N HN 0.508 nan 8.380 nan 0.000 0.423 303 L N 0.081 121.293 121.223 -0.019 0.000 2.093 303 L HA -0.156 4.184 4.340 0.000 0.000 0.208 303 L C 2.347 179.211 176.870 -0.010 0.000 1.085 303 L CA 0.776 55.609 54.840 -0.012 0.000 0.755 303 L CB -0.331 41.723 42.059 -0.008 0.000 0.904 303 L HN 0.227 nan 8.230 nan 0.000 0.435 304 C N -0.936 118.357 119.300 -0.012 0.000 2.429 304 C HA -0.147 4.313 4.460 0.000 0.000 0.277 304 C C 2.908 177.891 174.990 -0.011 0.000 1.262 304 C CA 1.271 60.283 59.018 -0.010 0.000 1.733 304 C CB -0.927 26.806 27.740 -0.012 0.000 2.010 304 C HN 0.510 nan 8.230 nan 0.000 0.483 305 T N 1.359 115.903 114.554 -0.017 0.000 2.777 305 T HA -0.078 4.272 4.350 0.000 0.000 0.266 305 T C 1.771 176.462 174.700 -0.015 0.000 1.040 305 T CA 1.054 63.144 62.100 -0.017 0.000 1.141 305 T CB -0.293 68.561 68.868 -0.023 0.000 0.868 305 T HN 0.442 nan 8.240 nan 0.000 0.444 306 L N 0.759 121.972 121.223 -0.016 0.000 2.012 306 L HA -0.168 4.172 4.340 0.000 0.000 0.210 306 L C 2.987 179.854 176.870 -0.005 0.000 1.073 306 L CA 1.423 56.254 54.840 -0.014 0.000 0.748 306 L CB -0.600 41.451 42.059 -0.013 0.000 0.891 306 L HN 0.255 nan 8.230 nan 0.000 0.431 307 A N -0.378 122.441 122.820 -0.001 0.000 1.940 307 A HA -0.244 4.076 4.320 0.000 0.000 0.219 307 A C 2.121 179.710 177.584 0.008 0.000 1.176 307 A CA 1.907 53.948 52.037 0.007 0.000 0.631 307 A CB -0.428 18.576 19.000 0.005 0.000 0.814 307 A HN 0.504 nan 8.150 nan 0.000 0.446 308 E N -0.489 119.712 120.200 0.002 0.000 2.072 308 E HA -0.121 4.229 4.350 0.000 0.000 0.190 308 E C 2.084 178.687 176.600 0.004 0.000 0.982 308 E CA 1.188 57.590 56.400 0.003 0.000 0.803 308 E CB -0.096 29.602 29.700 -0.002 0.000 0.755 308 E HN 0.564 nan 8.360 nan 0.000 0.453 309 K N 0.448 120.846 120.400 -0.003 0.000 2.103 309 K HA -0.041 4.279 4.320 0.000 0.000 0.204 309 K C 2.073 178.673 176.600 -0.001 0.000 1.052 309 K CA 0.838 57.120 56.287 -0.007 0.000 0.945 309 K CB 0.030 32.518 32.500 -0.020 0.000 0.722 309 K HN 0.085 nan 8.250 nan 0.000 0.443 310 I N 0.978 121.552 120.570 0.006 0.000 2.353 310 I HA -0.263 3.907 4.170 0.000 0.000 0.248 310 I C 2.698 178.856 176.117 0.069 0.000 1.119 310 I CA 1.022 62.341 61.300 0.031 0.000 1.417 310 I CB -0.175 37.848 38.000 0.039 0.000 1.078 310 I HN 0.230 nan 8.210 nan 0.000 0.421 311 Q N 0.722 120.551 119.800 0.047 0.000 2.096 311 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 311 Q C 2.081 178.111 176.000 0.049 0.000 0.982 311 Q CA 2.395 58.226 55.803 0.048 0.000 0.850 311 Q CB -0.036 28.719 28.738 0.029 0.000 0.901 311 Q HN 0.431 nan 8.270 nan 0.000 0.422 312 T N 0.912 115.489 114.554 0.038 0.000 2.746 312 T HA -0.114 4.236 4.350 0.000 0.000 0.267 312 T C 1.758 176.490 174.700 0.054 0.000 1.039 312 T CA 1.389 63.510 62.100 0.035 0.000 1.142 312 T CB -0.188 68.692 68.868 0.019 0.000 0.866 312 T HN 0.268 nan 8.240 nan 0.000 0.444 313 I N 0.638 121.250 120.570 0.070 0.000 2.127 313 I HA -0.155 4.015 4.170 0.000 0.000 0.241 313 I C 2.273 178.503 176.117 0.190 0.000 1.075 313 I CA 1.361 62.731 61.300 0.118 0.000 1.334 313 I CB -0.390 37.661 38.000 0.085 0.000 1.040 313 I HN 0.210 nan 8.210 nan 0.000 0.405 314 I N 0.332 121.026 120.570 0.206 0.000 2.127 314 I HA -0.322 3.848 4.170 0.000 0.000 0.241 314 I C 2.449 178.601 176.117 0.059 0.000 1.075 314 I CA 1.639 63.022 61.300 0.139 0.000 1.334 314 I CB -0.401 37.663 38.000 0.107 0.000 1.040 314 I HN 0.203 nan 8.210 nan 0.000 0.405 315 L N 0.508 121.761 121.223 0.050 0.000 2.083 315 L HA -0.236 4.104 4.340 0.000 0.000 0.209 315 L C 2.633 179.520 176.870 0.028 0.000 1.083 315 L CA 1.351 56.208 54.840 0.028 0.000 0.752 315 L CB -0.633 41.440 42.059 0.023 0.000 0.899 315 L HN 0.254 nan 8.230 nan 0.000 0.433 316 K N 0.358 120.783 120.400 0.042 0.000 2.002 316 K HA -0.210 4.110 4.320 0.000 0.000 0.209 316 K C 1.640 178.263 176.600 0.037 0.000 1.048 316 K CA 2.034 58.344 56.287 0.039 0.000 0.930 316 K CB -0.016 32.513 32.500 0.048 0.000 0.714 316 K HN 0.229 nan 8.250 nan 0.000 0.438 317 D N 0.589 121.022 120.400 0.054 0.000 2.219 317 D HA -0.124 4.516 4.640 0.000 0.000 0.205 317 D C 1.793 178.092 176.300 -0.003 0.000 0.970 317 D CA 0.758 54.779 54.000 0.037 0.000 0.851 317 D CB -0.039 40.801 40.800 0.067 0.000 0.943 317 D HN 0.292 nan 8.370 nan 0.000 0.488 318 I N 0.673 121.237 120.570 -0.012 0.000 3.111 318 I HA -0.141 4.029 4.170 0.000 0.000 0.272 318 I C 1.411 177.520 176.117 -0.014 0.000 1.268 318 I CA 1.028 62.312 61.300 -0.027 0.000 1.467 318 I CB 0.187 38.169 38.000 -0.031 0.000 1.087 318 I HN -0.001 nan 8.210 nan 0.000 0.467 319 T N -3.691 110.861 114.554 -0.003 0.000 3.044 319 T HA 0.178 4.528 4.350 0.000 0.000 0.260 319 T C 0.754 175.455 174.700 0.001 0.000 1.019 319 T CA -0.156 61.943 62.100 -0.001 0.000 0.921 319 T CB -0.059 68.810 68.868 0.002 0.000 1.053 319 T HN 0.139 nan 8.240 nan 0.000 0.533 320 S N 0.979 116.681 115.700 0.003 0.000 2.610 320 S HA 0.276 4.746 4.470 0.000 0.000 0.273 320 S C 0.489 175.089 174.600 0.001 0.000 1.274 320 S CA -0.576 57.627 58.200 0.005 0.000 1.023 320 S CB 0.743 63.950 63.200 0.011 0.000 0.962 320 S HN 0.302 nan 8.310 nan 0.000 0.523 321 D N 1.687 122.088 120.400 0.001 0.000 2.346 321 D HA 0.075 4.715 4.640 0.000 0.000 0.206 321 D C 1.121 177.421 176.300 0.001 0.000 1.001 321 D CA 0.305 54.304 54.000 -0.001 0.000 0.871 321 D CB -0.350 40.450 40.800 -0.000 0.000 0.943 321 D HN 0.544 nan 8.370 nan 0.000 0.518 322 S N 0.334 116.036 115.700 0.004 0.000 2.634 322 S HA 0.198 4.668 4.470 0.000 0.000 0.261 322 S C 0.333 174.937 174.600 0.007 0.000 1.271 322 S CA -0.607 57.597 58.200 0.006 0.000 0.985 322 S CB 1.677 64.882 63.200 0.010 0.000 0.968 322 S HN -0.236 nan 8.310 nan 0.000 0.568 323 E N 0.938 121.143 120.200 0.009 0.000 2.398 323 E HA 0.272 4.622 4.350 0.000 0.000 0.263 323 E C -0.436 176.178 176.600 0.023 0.000 1.046 323 E CA 0.197 56.605 56.400 0.013 0.000 0.908 323 E CB 0.241 29.949 29.700 0.013 0.000 0.963 323 E HN 0.571 nan 8.360 nan 0.000 0.431 324 N N 1.553 120.273 118.700 0.033 0.000 2.813 324 N HA 0.069 4.809 4.740 0.000 0.000 0.282 324 N C -0.472 175.088 175.510 0.083 0.000 1.748 324 N CA -0.007 53.080 53.050 0.061 0.000 0.860 324 N CB 0.870 39.406 38.487 0.081 0.000 1.204 324 N HN 0.183 nan 8.380 nan 0.000 0.490 325 S N 0.439 116.174 115.700 0.058 0.000 2.528 325 S HA -0.159 4.311 4.470 0.000 0.000 0.244 325 S C 1.484 176.126 174.600 0.070 0.000 0.982 325 S CA 0.866 59.101 58.200 0.059 0.000 0.953 325 S CB -0.161 63.061 63.200 0.036 0.000 0.754 325 S HN 0.624 nan 8.310 nan 0.000 0.529 326 N N 0.649 119.394 118.700 0.076 0.000 2.353 326 N HA 0.074 4.814 4.740 0.000 0.000 0.185 326 N C 1.097 176.640 175.510 0.056 0.000 1.098 326 N CA -0.039 53.042 53.050 0.050 0.000 0.872 326 N CB -0.687 37.817 38.487 0.028 0.000 0.970 326 N HN 0.355 nan 8.380 nan 0.000 0.467 327 F N 2.124 122.073 119.950 -0.002 0.000 2.065 327 F HA -0.121 4.406 4.527 0.000 0.000 0.298 327 F C 2.555 178.354 175.800 -0.002 0.000 1.112 327 F CA 1.593 59.592 58.000 -0.002 0.000 1.212 327 F CB -0.122 38.877 39.000 -0.002 0.000 0.975 327 F HN 0.021 nan 8.300 nan 0.000 0.476 328 R N 0.453 121.010 120.500 0.096 0.000 2.083 328 R HA -0.203 4.137 4.340 0.000 0.000 0.237 328 R C 2.066 178.301 176.300 -0.109 0.000 1.137 328 R CA 1.959 58.063 56.100 0.006 0.000 0.951 328 R CB -0.543 29.811 30.300 0.091 0.000 0.851 328 R HN 0.326 nan 8.270 nan 0.000 0.434 329 N N 0.829 119.486 118.700 -0.072 0.000 2.120 329 N HA -0.179 4.561 4.740 0.000 0.000 0.188 329 N C 1.605 177.040 175.510 -0.125 0.000 1.024 329 N CA 1.604 54.610 53.050 -0.074 0.000 0.852 329 N CB -0.253 38.209 38.487 -0.041 0.000 1.003 329 N HN 0.427 nan 8.380 nan 0.000 0.424 330 E N 0.695 120.787 120.200 -0.181 0.000 2.038 330 E HA -0.103 4.247 4.350 0.000 0.000 0.195 330 E C 2.050 178.491 176.600 -0.265 0.000 1.000 330 E CA 0.710 56.983 56.400 -0.213 0.000 0.803 330 E CB -0.017 29.541 29.700 -0.236 0.000 0.750 330 E HN 0.214 nan 8.360 nan 0.000 0.448 331 I N 1.322 121.632 120.570 -0.433 0.000 2.163 331 I HA -0.309 3.861 4.170 0.000 0.000 0.243 331 I C 2.392 178.401 176.117 -0.180 0.000 1.085 331 I CA 1.585 62.678 61.300 -0.346 0.000 1.347 331 I CB -1.025 36.715 38.000 -0.432 0.000 1.044 331 I HN 0.269 nan 8.210 nan 0.000 0.408 332 Q N 0.366 120.078 119.800 -0.145 0.000 2.135 332 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 332 Q C 2.344 178.302 176.000 -0.070 0.000 0.981 332 Q CA 2.164 57.917 55.803 -0.083 0.000 0.856 332 Q CB -0.189 28.514 28.738 -0.059 0.000 0.902 332 Q HN 0.629 nan 8.270 nan 0.000 0.425 333 S N 0.528 116.181 115.700 -0.079 0.000 2.402 333 S HA -0.077 4.393 4.470 0.000 0.000 0.229 333 S C 1.920 176.485 174.600 -0.058 0.000 1.021 333 S CA 0.612 58.776 58.200 -0.061 0.000 0.974 333 S CB -0.389 62.776 63.200 -0.060 0.000 0.800 333 S HN 0.308 nan 8.310 nan 0.000 0.484 334 L N 0.558 121.738 121.223 -0.072 0.000 2.362 334 L HA 0.154 4.494 4.340 0.000 0.000 0.219 334 L C 1.747 178.589 176.870 -0.046 0.000 1.134 334 L CA 0.606 55.410 54.840 -0.060 0.000 0.807 334 L CB -0.085 41.930 42.059 -0.072 0.000 0.927 334 L HN 0.314 nan 8.230 nan 0.000 0.447 335 V N 0.053 119.940 119.914 -0.045 0.000 3.070 335 V HA 0.172 4.292 4.120 0.000 0.000 0.345 335 V C 0.323 176.400 176.094 -0.027 0.000 1.403 335 V CA -0.427 61.853 62.300 -0.033 0.000 1.155 335 V CB 0.836 32.640 31.823 -0.032 0.000 1.140 335 V HN 0.070 nan 8.190 nan 0.000 0.505 336 L N 2.000 123.206 121.223 -0.028 0.000 2.499 336 L HA 0.276 4.616 4.340 0.000 0.000 0.273 336 L C 0.204 177.064 176.870 -0.017 0.000 1.195 336 L CA 1.331 56.157 54.840 -0.023 0.000 0.882 336 L CB 0.514 42.559 42.059 -0.024 0.000 1.133 336 L HN 0.548 nan 8.230 nan 0.000 0.483 337 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 56.394 56.400 -0.010 0.000 0.976 337 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 337 E HN 0.000 nan 8.360 nan 0.000 0.440