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_I 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 0.006 0.000 1.280 223 N CA 0.000 53.053 53.050 0.005 0.000 0.885 223 N CB 0.000 38.489 38.487 0.004 0.000 1.341 224 L N 1.707 122.934 121.223 0.006 0.000 2.700 224 L HA 0.318 4.658 4.340 -0.000 0.000 0.234 224 L C 1.467 178.342 176.870 0.009 0.000 1.156 224 L CA 0.604 55.449 54.840 0.007 0.000 0.946 224 L CB 0.056 42.119 42.059 0.007 0.000 1.216 224 L HN 0.226 nan 8.230 nan 0.000 0.493 225 S N -0.694 115.011 115.700 0.009 0.000 2.359 225 S HA -0.280 4.190 4.470 -0.000 0.000 0.224 225 S C 1.491 176.098 174.600 0.012 0.000 1.035 225 S CA 1.835 60.041 58.200 0.010 0.000 1.018 225 S CB -0.292 62.915 63.200 0.011 0.000 0.876 225 S HN 0.453 nan 8.310 nan 0.000 0.448 226 D N 0.540 120.947 120.400 0.011 0.000 2.234 226 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 226 D C 1.722 178.029 176.300 0.012 0.000 0.962 226 D CA 0.556 54.563 54.000 0.011 0.000 0.855 226 D CB 0.019 40.825 40.800 0.010 0.000 0.951 226 D HN 0.281 nan 8.370 nan 0.000 0.500 227 V N 0.635 120.556 119.914 0.012 0.000 2.379 227 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 227 V C 1.664 177.771 176.094 0.021 0.000 1.044 227 V CA 1.599 63.907 62.300 0.014 0.000 1.036 227 V CB -0.365 31.465 31.823 0.012 0.000 0.664 227 V HN 0.219 nan 8.190 nan 0.000 0.453 228 D N -0.073 120.341 120.400 0.022 0.000 2.178 228 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 228 D C 1.946 178.279 176.300 0.054 0.000 0.974 228 D CA 0.898 54.917 54.000 0.032 0.000 0.841 228 D CB -0.118 40.693 40.800 0.017 0.000 0.953 228 D HN 0.355 nan 8.370 nan 0.000 0.478 229 L N 0.521 121.768 121.223 0.039 0.000 2.093 229 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 229 L C 2.224 179.120 176.870 0.042 0.000 1.085 229 L CA 1.489 56.356 54.840 0.046 0.000 0.755 229 L CB -0.663 41.391 42.059 -0.007 0.000 0.904 229 L HN -0.111 nan 8.230 nan 0.000 0.435 230 S N -0.785 114.928 115.700 0.022 0.000 2.368 230 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 230 S C 2.079 176.689 174.600 0.017 0.000 1.029 230 S CA 1.417 59.621 58.200 0.007 0.000 0.988 230 S CB -0.217 62.986 63.200 0.006 0.000 0.838 230 S HN 0.542 nan 8.310 nan 0.000 0.462 231 K N -0.420 120.005 120.400 0.042 0.000 2.032 231 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 231 K C 2.073 178.726 176.600 0.089 0.000 1.048 231 K CA 1.799 58.117 56.287 0.052 0.000 0.927 231 K CB -0.505 32.029 32.500 0.056 0.000 0.712 231 K HN 0.556 nan 8.250 nan 0.000 0.441 232 Y N 1.936 122.224 120.300 -0.021 0.000 2.089 232 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 232 Y C 1.888 177.779 175.900 -0.015 0.000 1.139 232 Y CA 1.305 59.395 58.100 -0.017 0.000 1.123 232 Y CB -0.347 38.093 38.460 -0.032 0.000 0.980 232 Y HN -0.075 nan 8.280 nan 0.000 0.493 233 I N -0.007 120.385 120.570 -0.298 0.000 2.361 233 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 233 I C 2.129 178.129 176.117 -0.196 0.000 1.133 233 I CA 1.835 62.910 61.300 -0.375 0.000 1.413 233 I CB -1.574 36.302 38.000 -0.207 0.000 1.073 233 I HN 0.306 nan 8.210 nan 0.000 0.424 234 T N 0.562 115.055 114.554 -0.102 0.000 2.746 234 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 234 T C 1.911 176.573 174.700 -0.065 0.000 1.039 234 T CA 1.975 64.038 62.100 -0.062 0.000 1.142 234 T CB -0.327 68.525 68.868 -0.027 0.000 0.866 234 T HN 0.346 nan 8.240 nan 0.000 0.444 235 T N 2.455 116.977 114.554 -0.054 0.000 2.720 235 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 235 T C 1.903 176.562 174.700 -0.070 0.000 1.037 235 T CA 0.805 62.886 62.100 -0.031 0.000 1.144 235 T CB -0.277 68.611 68.868 0.033 0.000 0.864 235 T HN 0.184 nan 8.240 nan 0.000 0.444 236 I N 1.798 122.278 120.570 -0.150 0.000 2.226 236 I HA -0.076 4.093 4.170 -0.000 0.000 0.245 236 I C 2.925 178.959 176.117 -0.138 0.000 1.100 236 I CA 0.882 62.083 61.300 -0.165 0.000 1.374 236 I CB -1.750 36.092 38.000 -0.263 0.000 1.057 236 I HN 0.182 nan 8.210 nan 0.000 0.413 237 A N 0.913 123.658 122.820 -0.124 0.000 1.940 237 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 237 A C 2.453 179.995 177.584 -0.070 0.000 1.176 237 A CA 1.870 53.853 52.037 -0.089 0.000 0.631 237 A CB -1.357 17.604 19.000 -0.065 0.000 0.814 237 A HN 0.450 nan 8.150 nan 0.000 0.446 238 G N -1.639 107.125 108.800 -0.060 0.000 2.509 238 G HA2 0.079 4.039 3.960 -0.000 0.000 0.218 238 G HA3 0.079 4.039 3.960 -0.000 0.000 0.218 238 G C 1.019 175.891 174.900 -0.046 0.000 1.124 238 G CA 1.090 46.163 45.100 -0.044 0.000 0.776 238 G HN 0.393 nan 8.290 nan 0.000 0.547 239 V N 0.362 120.239 119.914 -0.061 0.000 3.319 239 V HA 0.470 4.590 4.120 -0.000 0.000 0.317 239 V C 0.231 176.278 176.094 -0.079 0.000 1.411 239 V CA 0.243 62.506 62.300 -0.061 0.000 1.112 239 V CB -0.286 31.502 31.823 -0.058 0.000 1.031 239 V HN 0.250 nan 8.190 nan 0.000 0.448 240 M N 0.308 119.858 119.600 -0.084 0.000 2.550 240 M HA 0.411 4.891 4.480 -0.000 0.000 0.292 240 M C 0.023 176.284 176.300 -0.064 0.000 1.221 240 M CA -0.413 54.831 55.300 -0.092 0.000 0.873 240 M CB 2.444 34.963 32.600 -0.134 0.000 1.727 240 M HN 0.129 nan 8.290 nan 0.000 0.459 241 T N -1.046 113.476 114.554 -0.054 0.000 2.874 241 T HA 0.312 4.662 4.350 -0.000 0.000 0.281 241 T C 0.780 175.461 174.700 -0.032 0.000 0.994 241 T CA -0.798 61.280 62.100 -0.037 0.000 1.015 241 T CB 1.020 69.871 68.868 -0.029 0.000 1.028 241 T HN 0.636 nan 8.240 nan 0.000 0.523 242 L N 1.874 123.084 121.223 -0.021 0.000 2.043 242 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 242 L C 2.828 179.693 176.870 -0.009 0.000 1.075 242 L CA 2.650 57.482 54.840 -0.013 0.000 0.752 242 L CB -1.276 40.778 42.059 -0.008 0.000 0.891 242 L HN 0.985 nan 8.230 nan 0.000 0.432 243 S N -1.459 114.235 115.700 -0.009 0.000 2.368 243 S HA -0.286 4.184 4.470 -0.000 0.000 0.224 243 S C 2.074 176.673 174.600 -0.003 0.000 1.029 243 S CA 1.400 59.598 58.200 -0.004 0.000 0.988 243 S CB -0.550 62.647 63.200 -0.005 0.000 0.838 243 S HN 0.704 nan 8.310 nan 0.000 0.462 244 Q N 0.224 120.016 119.800 -0.014 0.000 2.084 244 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 244 Q C 2.097 178.092 176.000 -0.008 0.000 0.978 244 Q CA 1.954 57.745 55.803 -0.020 0.000 0.844 244 Q CB -0.266 28.443 28.738 -0.047 0.000 0.898 244 Q HN 0.533 nan 8.270 nan 0.000 0.426 245 V N 1.337 121.240 119.914 -0.018 0.000 2.343 245 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 245 V C 2.280 178.405 176.094 0.051 0.000 1.051 245 V CA 2.016 64.320 62.300 0.006 0.000 1.036 245 V CB -0.493 31.323 31.823 -0.012 0.000 0.654 245 V HN 0.346 nan 8.190 nan 0.000 0.451 246 K N 0.109 120.525 120.400 0.027 0.000 2.063 246 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 246 K C 2.253 178.868 176.600 0.024 0.000 1.048 246 K CA 1.599 57.900 56.287 0.023 0.000 0.928 246 K CB -0.710 31.798 32.500 0.013 0.000 0.713 246 K HN 0.568 nan 8.250 nan 0.000 0.442 247 G N 1.035 109.854 108.800 0.032 0.000 2.421 247 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 247 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 247 G C 1.359 176.288 174.900 0.049 0.000 1.171 247 G CA 0.500 45.619 45.100 0.032 0.000 0.775 247 G HN 0.250 nan 8.290 nan 0.000 0.543 248 F N 2.045 121.928 119.950 -0.111 0.000 2.075 248 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 248 F C 2.758 178.450 175.800 -0.180 0.000 1.113 248 F CA 2.021 59.918 58.000 -0.171 0.000 1.218 248 F CB -0.554 38.288 39.000 -0.264 0.000 0.984 248 F HN 0.078 nan 8.300 nan 0.000 0.472 249 V N -0.603 119.167 119.914 -0.239 0.000 2.515 249 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 249 V C 2.401 178.409 176.094 -0.144 0.000 1.058 249 V CA 1.821 63.957 62.300 -0.275 0.000 1.064 249 V CB -1.007 30.806 31.823 -0.016 0.000 0.675 249 V HN 0.354 nan 8.190 nan 0.000 0.461 250 R N 0.480 120.929 120.500 -0.086 0.000 2.081 250 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 250 R C 2.521 178.782 176.300 -0.065 0.000 1.131 250 R CA 1.917 57.989 56.100 -0.047 0.000 0.960 250 R CB -0.359 29.928 30.300 -0.022 0.000 0.856 250 R HN 0.519 nan 8.270 nan 0.000 0.436 251 K N 0.006 120.339 120.400 -0.112 0.000 2.283 251 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 251 K C 0.461 176.988 176.600 -0.122 0.000 1.048 251 K CA 0.725 56.950 56.287 -0.104 0.000 0.948 251 K CB 0.166 32.603 32.500 -0.105 0.000 0.742 251 K HN 0.191 nan 8.250 nan 0.000 0.458 252 N N -0.194 118.394 118.700 -0.186 0.000 2.541 252 N HA 0.090 4.830 4.740 -0.000 0.000 0.297 252 N C 0.007 175.641 175.510 0.206 0.000 1.503 252 N CA 0.371 53.395 53.050 -0.044 0.000 0.919 252 N CB 1.679 40.005 38.487 -0.269 0.000 1.305 252 N HN 0.269 nan 8.380 nan 0.000 0.501 253 G N -0.309 108.553 108.800 0.102 0.000 2.159 253 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.227 253 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.227 253 G C -0.106 174.824 174.900 0.049 0.000 0.986 253 G CA -0.289 44.861 45.100 0.084 0.000 0.651 253 G HN 0.212 nan 8.290 nan 0.000 0.523 254 V N 2.639 122.587 119.914 0.057 0.000 2.320 254 V HA 0.396 4.516 4.120 -0.000 0.000 0.265 254 V C 0.547 176.654 176.094 0.023 0.000 1.048 254 V CA -0.613 61.715 62.300 0.046 0.000 0.865 254 V CB 0.540 32.409 31.823 0.076 0.000 1.043 254 V HN 0.605 nan 8.190 nan 0.000 0.474 255 N N 4.153 122.861 118.700 0.014 0.000 2.479 255 N HA 0.042 4.782 4.740 -0.000 0.000 0.257 255 N C 0.893 176.409 175.510 0.010 0.000 1.232 255 N CA -0.396 52.659 53.050 0.009 0.000 0.920 255 N CB 0.621 39.111 38.487 0.004 0.000 1.105 255 N HN 0.408 nan 8.380 nan 0.000 0.444 256 E N 0.873 121.077 120.200 0.007 0.000 2.236 256 E HA -0.323 4.027 4.350 -0.000 0.000 0.205 256 E C 1.635 178.239 176.600 0.007 0.000 1.028 256 E CA 1.805 58.209 56.400 0.007 0.000 0.827 256 E CB -0.739 28.964 29.700 0.005 0.000 0.735 256 E HN 0.783 nan 8.360 nan 0.000 0.470 257 A N 1.267 124.091 122.820 0.006 0.000 1.841 257 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 257 A C 2.181 179.770 177.584 0.009 0.000 1.199 257 A CA 2.161 54.202 52.037 0.006 0.000 0.621 257 A CB -0.450 18.553 19.000 0.004 0.000 0.835 257 A HN 0.117 nan 8.150 nan 0.000 0.445 258 K N 0.109 120.516 120.400 0.011 0.000 2.147 258 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 258 K C 1.596 178.208 176.600 0.020 0.000 1.049 258 K CA 1.355 57.652 56.287 0.016 0.000 0.936 258 K CB -0.618 31.895 32.500 0.021 0.000 0.722 258 K HN 0.588 nan 8.250 nan 0.000 0.446 259 I N 0.339 120.921 120.570 0.019 0.000 2.142 259 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 259 I C 1.683 177.809 176.117 0.015 0.000 1.078 259 I CA 1.559 62.871 61.300 0.020 0.000 1.343 259 I CB -0.364 37.647 38.000 0.017 0.000 1.046 259 I HN 0.159 nan 8.210 nan 0.000 0.405 260 D N 0.600 121.007 120.400 0.011 0.000 2.104 260 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 260 D C 2.052 178.357 176.300 0.009 0.000 0.994 260 D CA 1.259 55.264 54.000 0.009 0.000 0.830 260 D CB -0.156 40.648 40.800 0.007 0.000 0.959 260 D HN 0.326 nan 8.370 nan 0.000 0.452 261 E N -0.063 120.143 120.200 0.010 0.000 2.097 261 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 261 E C 2.171 178.778 176.600 0.011 0.000 1.000 261 E CA 0.956 57.362 56.400 0.010 0.000 0.804 261 E CB -0.147 29.559 29.700 0.010 0.000 0.740 261 E HN 0.299 nan 8.360 nan 0.000 0.454 262 I N 0.646 121.225 120.570 0.015 0.000 2.286 262 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 262 I C 2.721 178.846 176.117 0.013 0.000 1.104 262 I CA 0.887 62.197 61.300 0.017 0.000 1.397 262 I CB -0.234 37.781 38.000 0.024 0.000 1.072 262 I HN 0.087 nan 8.210 nan 0.000 0.417 263 K N 0.976 121.384 120.400 0.012 0.000 2.147 263 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 263 K C 1.464 178.068 176.600 0.007 0.000 1.049 263 K CA 1.580 57.872 56.287 0.009 0.000 0.936 263 K CB -0.039 32.466 32.500 0.008 0.000 0.722 263 K HN 0.253 nan 8.250 nan 0.000 0.446 264 N N 0.917 119.621 118.700 0.007 0.000 2.422 264 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 264 N C 0.576 176.089 175.510 0.005 0.000 1.080 264 N CA 0.658 53.711 53.050 0.005 0.000 0.893 264 N CB 0.178 38.668 38.487 0.005 0.000 0.973 264 N HN 0.155 nan 8.380 nan 0.000 0.456 265 D N -0.193 120.211 120.400 0.007 0.000 2.323 265 D HA 0.079 4.719 4.640 -0.000 0.000 0.209 265 D C -0.315 175.988 176.300 0.006 0.000 0.973 265 D CA 0.729 54.733 54.000 0.006 0.000 0.874 265 D CB 0.102 40.907 40.800 0.008 0.000 0.930 265 D HN 0.173 nan 8.370 nan 0.000 0.521 266 N N 0.168 118.871 118.700 0.006 0.000 2.711 266 N HA 0.062 4.802 4.740 -0.000 0.000 0.263 266 N C 0.793 176.306 175.510 0.004 0.000 1.667 266 N CA 0.047 53.100 53.050 0.005 0.000 0.785 266 N CB 1.676 40.167 38.487 0.005 0.000 1.231 266 N HN -0.127 nan 8.380 nan 0.000 0.503 267 V N 0.214 120.130 119.914 0.003 0.000 2.427 267 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 267 V C 2.678 178.773 176.094 0.001 0.000 1.051 267 V CA 1.546 63.848 62.300 0.002 0.000 1.048 267 V CB -0.303 31.521 31.823 0.002 0.000 0.666 267 V HN 0.472 nan 8.190 nan 0.000 0.456 268 Q N 0.698 120.499 119.800 0.001 0.000 2.096 268 Q HA -0.109 4.231 4.340 -0.000 0.000 0.197 268 Q C 0.661 176.661 176.000 -0.000 0.000 0.964 268 Q CA 1.515 57.318 55.803 0.000 0.000 0.838 268 Q CB -0.518 28.221 28.738 0.000 0.000 0.906 268 Q HN 0.552 nan 8.270 nan 0.000 0.444 269 D N 1.895 122.295 120.400 0.000 0.000 2.500 269 D HA 0.069 4.709 4.640 -0.000 0.000 0.219 269 D C 0.724 177.023 176.300 -0.001 0.000 1.137 269 D CA 0.142 54.142 54.000 -0.001 0.000 0.946 269 D CB 0.956 41.756 40.800 -0.000 0.000 1.022 269 D HN 0.272 nan 8.370 nan 0.000 0.518 270 T N 0.968 115.521 114.554 -0.002 0.000 2.915 270 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 270 T C 1.761 176.457 174.700 -0.005 0.000 1.071 270 T CA 1.454 63.553 62.100 -0.003 0.000 1.132 270 T CB 0.079 68.944 68.868 -0.005 0.000 0.878 270 T HN 0.252 nan 8.240 nan 0.000 0.479 271 A N 1.121 123.937 122.820 -0.007 0.000 1.902 271 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 271 A C 2.237 179.817 177.584 -0.007 0.000 1.181 271 A CA 2.024 54.055 52.037 -0.010 0.000 0.623 271 A CB -0.889 18.105 19.000 -0.010 0.000 0.818 271 A HN 0.605 nan 8.150 nan 0.000 0.443 272 E N -0.174 120.024 120.200 -0.003 0.000 2.150 272 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 272 E C 2.054 178.657 176.600 0.005 0.000 0.985 272 E CA 1.507 57.907 56.400 0.000 0.000 0.814 272 E CB -0.316 29.385 29.700 0.002 0.000 0.752 272 E HN 0.695 nan 8.360 nan 0.000 0.466 273 Q N 0.246 120.049 119.800 0.005 0.000 2.030 273 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 273 Q C 1.964 177.972 176.000 0.013 0.000 0.986 273 Q CA 2.061 57.870 55.803 0.010 0.000 0.843 273 Q CB 0.000 28.742 28.738 0.006 0.000 0.904 273 Q HN 0.165 nan 8.270 nan 0.000 0.420 274 K N -0.620 119.782 120.400 0.004 0.000 2.063 274 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 274 K C 2.051 178.656 176.600 0.008 0.000 1.048 274 K CA 1.552 57.840 56.287 0.001 0.000 0.928 274 K CB -0.114 32.375 32.500 -0.017 0.000 0.713 274 K HN 0.109 nan 8.250 nan 0.000 0.442 275 V N 1.465 121.381 119.914 0.002 0.000 2.307 275 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 275 V C 2.465 178.577 176.094 0.030 0.000 1.045 275 V CA 1.560 63.862 62.300 0.004 0.000 1.024 275 V CB -0.369 31.450 31.823 -0.007 0.000 0.651 275 V HN 0.326 nan 8.190 nan 0.000 0.449 276 Q N -0.371 119.448 119.800 0.031 0.000 2.084 276 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 276 Q C 2.299 178.343 176.000 0.073 0.000 0.978 276 Q CA 1.635 57.465 55.803 0.044 0.000 0.844 276 Q CB -0.408 28.349 28.738 0.033 0.000 0.898 276 Q HN 0.569 nan 8.270 nan 0.000 0.426 277 L N 0.113 121.378 121.223 0.071 0.000 2.012 277 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 277 L C 2.458 179.433 176.870 0.175 0.000 1.073 277 L CA 1.072 55.971 54.840 0.098 0.000 0.748 277 L CB -0.511 41.590 42.059 0.070 0.000 0.891 277 L HN 0.197 nan 8.230 nan 0.000 0.431 278 L N -1.034 120.292 121.223 0.171 0.000 2.093 278 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 278 L C 2.804 179.897 176.870 0.370 0.000 1.085 278 L CA 1.017 56.041 54.840 0.306 0.000 0.755 278 L CB -0.429 41.731 42.059 0.169 0.000 0.904 278 L HN 0.184 nan 8.230 nan 0.000 0.435 279 R N -0.136 120.482 120.500 0.196 0.000 2.073 279 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 279 R C 2.235 178.638 176.300 0.172 0.000 1.134 279 R CA 1.644 57.836 56.100 0.153 0.000 0.952 279 R CB -0.517 29.828 30.300 0.076 0.000 0.850 279 R HN 0.415 nan 8.270 nan 0.000 0.433 280 N N 0.317 119.110 118.700 0.155 0.000 2.120 280 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 280 N C 1.726 177.327 175.510 0.151 0.000 1.024 280 N CA 1.457 54.578 53.050 0.119 0.000 0.852 280 N CB -0.165 38.380 38.487 0.097 0.000 1.003 280 N HN 0.305 nan 8.380 nan 0.000 0.424 281 W N 1.843 123.184 121.300 0.069 0.000 2.358 281 W HA -0.154 4.506 4.660 -0.000 0.000 0.303 281 W C 2.427 179.019 176.519 0.121 0.000 1.208 281 W CA 1.770 59.164 57.345 0.081 0.000 1.274 281 W CB -1.036 28.493 29.460 0.114 0.000 1.138 281 W HN 0.199 nan 8.180 nan 0.000 0.515 282 H N 0.733 119.698 119.070 -0.176 0.000 2.421 282 H HA -0.166 4.389 4.556 -0.000 0.000 0.298 282 H C 1.135 176.224 175.328 -0.399 0.000 1.087 282 H CA 1.892 57.614 56.048 -0.543 0.000 1.330 282 H CB -0.188 29.503 29.762 -0.118 0.000 1.388 282 H HN 0.430 nan 8.280 nan 0.000 0.526 283 Q N -0.003 119.698 119.800 -0.165 0.000 2.244 283 Q HA 0.190 4.530 4.340 -0.000 0.000 0.239 283 Q C 0.589 176.448 176.000 -0.236 0.000 0.890 283 Q CA 0.172 55.881 55.803 -0.156 0.000 0.964 283 Q CB -0.015 28.704 28.738 -0.031 0.000 1.076 283 Q HN 0.387 nan 8.270 nan 0.000 0.447 284 L N -0.562 120.428 121.223 -0.389 0.000 3.360 284 L HA 0.383 4.723 4.340 -0.000 0.000 0.303 284 L C -0.615 175.841 176.870 -0.690 0.000 1.218 284 L CA -0.253 54.297 54.840 -0.484 0.000 1.059 284 L CB 0.704 42.441 42.059 -0.537 0.000 1.468 284 L HN 0.390 nan 8.230 nan 0.000 0.614 285 H N -0.593 118.262 119.070 -0.358 0.000 2.974 285 H HA 0.349 4.905 4.556 -0.000 0.000 0.366 285 H C -0.117 175.045 175.328 -0.277 0.000 1.155 285 H CA -0.567 55.296 56.048 -0.307 0.000 1.186 285 H CB 2.158 31.693 29.762 -0.379 0.000 1.799 285 H HN 0.064 nan 8.280 nan 0.000 0.541 286 G N 1.620 110.419 108.800 -0.002 0.000 2.484 286 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.235 286 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.235 286 G C 0.879 175.749 174.900 -0.051 0.000 1.282 286 G CA -0.177 44.905 45.100 -0.030 0.000 0.857 286 G HN 0.578 nan 8.290 nan 0.000 0.571 287 K N 0.934 121.305 120.400 -0.048 0.000 2.034 287 K HA -0.191 4.129 4.320 -0.000 0.000 0.214 287 K C 2.472 179.155 176.600 0.138 0.000 1.051 287 K CA 1.956 58.225 56.287 -0.031 0.000 0.931 287 K CB -0.085 32.457 32.500 0.069 0.000 0.715 287 K HN 0.571 nan 8.250 nan 0.000 0.446 288 K N 0.917 121.419 120.400 0.171 0.000 2.113 288 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 288 K C 2.112 178.807 176.600 0.158 0.000 1.047 288 K CA 1.990 58.393 56.287 0.194 0.000 0.928 288 K CB 0.029 32.594 32.500 0.108 0.000 0.716 288 K HN 0.148 nan 8.250 nan 0.000 0.446 289 E N 0.156 120.403 120.200 0.078 0.000 2.076 289 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 289 E C 1.700 178.330 176.600 0.050 0.000 0.979 289 E CA 1.239 57.653 56.400 0.024 0.000 0.807 289 E CB -0.290 29.375 29.700 -0.059 0.000 0.761 289 E HN 0.312 nan 8.360 nan 0.000 0.454 290 A N 0.007 122.838 122.820 0.018 0.000 1.892 290 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 290 A C 2.099 179.873 177.584 0.317 0.000 1.188 290 A CA 1.741 53.855 52.037 0.128 0.000 0.631 290 A CB -1.187 17.675 19.000 -0.231 0.000 0.822 290 A HN 0.447 nan 8.150 nan 0.000 0.447 291 Y N 0.587 121.011 120.300 0.207 0.000 2.070 291 Y HA -0.215 4.335 4.550 -0.000 0.000 0.279 291 Y C 2.477 178.476 175.900 0.165 0.000 1.134 291 Y CA 1.696 59.909 58.100 0.188 0.000 1.113 291 Y CB -0.649 37.878 38.460 0.112 0.000 0.981 291 Y HN 0.330 nan 8.280 nan 0.000 0.487 292 D N -0.832 119.754 120.400 0.310 0.000 2.106 292 D HA -0.193 4.447 4.640 -0.000 0.000 0.191 292 D C 2.233 178.648 176.300 0.192 0.000 0.997 292 D CA 2.455 56.572 54.000 0.194 0.000 0.834 292 D CB -0.842 40.037 40.800 0.132 0.000 0.956 292 D HN 0.483 nan 8.370 nan 0.000 0.448 293 T N -0.376 114.318 114.554 0.234 0.000 2.708 293 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 293 T C 2.096 176.998 174.700 0.336 0.000 1.037 293 T CA 0.883 63.154 62.100 0.285 0.000 1.146 293 T CB -0.680 68.364 68.868 0.293 0.000 0.865 293 T HN 0.051 nan 8.240 nan 0.000 0.435 294 L N 1.119 122.538 121.223 0.327 0.000 2.017 294 L HA 0.163 4.503 4.340 -0.000 0.000 0.208 294 L C 2.456 179.296 176.870 -0.050 0.000 1.073 294 L CA 1.337 56.153 54.840 -0.040 0.000 0.745 294 L CB -0.795 41.316 42.059 0.087 0.000 0.894 294 L HN 0.323 nan 8.230 nan 0.000 0.432 295 I N -0.530 120.099 120.570 0.099 0.000 2.127 295 I HA -0.375 3.795 4.170 -0.000 0.000 0.241 295 I C 2.555 178.688 176.117 0.026 0.000 1.075 295 I CA 1.636 62.980 61.300 0.073 0.000 1.334 295 I CB -0.408 37.664 38.000 0.119 0.000 1.040 295 I HN 0.260 nan 8.210 nan 0.000 0.405 296 K N 0.270 120.700 120.400 0.051 0.000 2.063 296 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 296 K C 1.960 178.561 176.600 0.002 0.000 1.048 296 K CA 1.856 58.164 56.287 0.036 0.000 0.928 296 K CB -0.234 32.305 32.500 0.064 0.000 0.713 296 K HN 0.387 nan 8.250 nan 0.000 0.442 297 D N 0.673 121.052 120.400 -0.034 0.000 2.097 297 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 297 D C 1.940 178.157 176.300 -0.139 0.000 0.989 297 D CA 1.032 54.967 54.000 -0.108 0.000 0.827 297 D CB 0.123 40.722 40.800 -0.335 0.000 0.966 297 D HN 0.151 nan 8.370 nan 0.000 0.456 298 L N 0.633 121.760 121.223 -0.159 0.000 2.093 298 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 298 L C 2.825 179.656 176.870 -0.063 0.000 1.085 298 L CA 0.852 55.619 54.840 -0.121 0.000 0.755 298 L CB -0.435 41.561 42.059 -0.106 0.000 0.904 298 L HN 0.027 nan 8.230 nan 0.000 0.435 299 K N 0.858 121.235 120.400 -0.039 0.000 2.032 299 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 1.566 57.842 56.287 -0.020 0.000 0.927 299 K CB 0.060 32.557 32.500 -0.004 0.000 0.712 299 K HN 0.240 nan 8.250 nan 0.000 0.441 300 K N -0.082 120.306 120.400 -0.020 0.000 2.097 300 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 300 K C 2.195 178.782 176.600 -0.023 0.000 1.050 300 K CA 1.096 57.374 56.287 -0.015 0.000 0.938 300 K CB -0.111 32.385 32.500 -0.007 0.000 0.718 300 K HN 0.190 nan 8.250 nan 0.000 0.442 301 A N 2.157 124.954 122.820 -0.038 0.000 1.877 301 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 301 A C 1.836 179.399 177.584 -0.034 0.000 1.186 301 A CA 1.601 53.613 52.037 -0.041 0.000 0.620 301 A CB -0.496 18.465 19.000 -0.064 0.000 0.822 301 A HN 0.213 nan 8.150 nan 0.000 0.443 302 N N 0.231 118.910 118.700 -0.035 0.000 2.104 302 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 302 N C 1.647 177.146 175.510 -0.019 0.000 1.024 302 N CA 1.412 54.446 53.050 -0.027 0.000 0.853 302 N CB -0.544 37.928 38.487 -0.026 0.000 1.008 302 N HN 0.509 nan 8.380 nan 0.000 0.424 303 L N 0.052 121.266 121.223 -0.015 0.000 2.083 303 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 303 L C 2.348 179.213 176.870 -0.008 0.000 1.083 303 L CA 0.781 55.615 54.840 -0.009 0.000 0.752 303 L CB -0.341 41.715 42.059 -0.005 0.000 0.899 303 L HN 0.219 nan 8.230 nan 0.000 0.433 304 C N -0.866 118.428 119.300 -0.010 0.000 2.425 304 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 304 C C 2.901 177.885 174.990 -0.009 0.000 1.280 304 C CA 1.342 60.355 59.018 -0.008 0.000 1.744 304 C CB -0.873 26.861 27.740 -0.010 0.000 1.989 304 C HN 0.523 nan 8.230 nan 0.000 0.491 305 T N 1.248 115.794 114.554 -0.014 0.000 2.857 305 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 305 T C 1.757 176.449 174.700 -0.012 0.000 1.048 305 T CA 0.935 63.027 62.100 -0.014 0.000 1.139 305 T CB -0.257 68.599 68.868 -0.020 0.000 0.874 305 T HN 0.426 nan 8.240 nan 0.000 0.455 306 L N 0.919 122.135 121.223 -0.013 0.000 2.012 306 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 306 L C 3.010 179.878 176.870 -0.003 0.000 1.073 306 L CA 1.462 56.296 54.840 -0.011 0.000 0.748 306 L CB -0.625 41.427 42.059 -0.011 0.000 0.891 306 L HN 0.251 nan 8.230 nan 0.000 0.431 307 A N -0.341 122.479 122.820 0.001 0.000 1.908 307 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 307 A C 2.135 179.724 177.584 0.009 0.000 1.181 307 A CA 1.992 54.033 52.037 0.008 0.000 0.627 307 A CB -0.464 18.540 19.000 0.006 0.000 0.818 307 A HN 0.505 nan 8.150 nan 0.000 0.445 308 E N -0.375 119.827 120.200 0.003 0.000 2.072 308 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 308 E C 2.095 178.699 176.600 0.006 0.000 0.982 308 E CA 1.176 57.579 56.400 0.004 0.000 0.803 308 E CB -0.099 29.601 29.700 -0.000 0.000 0.755 308 E HN 0.553 nan 8.360 nan 0.000 0.453 309 K N 0.467 120.867 120.400 -0.000 0.000 2.057 309 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 309 K C 2.140 178.743 176.600 0.005 0.000 1.050 309 K CA 0.937 57.222 56.287 -0.003 0.000 0.935 309 K CB -0.051 32.439 32.500 -0.016 0.000 0.715 309 K HN 0.122 nan 8.250 nan 0.000 0.439 310 I N 1.169 121.746 120.570 0.010 0.000 2.315 310 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 310 I C 2.772 178.929 176.117 0.068 0.000 1.117 310 I CA 1.045 62.367 61.300 0.035 0.000 1.404 310 I CB -0.190 37.835 38.000 0.040 0.000 1.071 310 I HN 0.232 nan 8.210 nan 0.000 0.419 311 Q N 0.628 120.456 119.800 0.046 0.000 2.096 311 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 311 Q C 2.086 178.114 176.000 0.047 0.000 0.982 311 Q CA 2.321 58.152 55.803 0.045 0.000 0.850 311 Q CB -0.029 28.726 28.738 0.028 0.000 0.901 311 Q HN 0.416 nan 8.270 nan 0.000 0.422 312 T N 0.888 115.464 114.554 0.037 0.000 2.746 312 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 312 T C 1.750 176.481 174.700 0.052 0.000 1.039 312 T CA 1.419 63.540 62.100 0.034 0.000 1.142 312 T CB -0.186 68.694 68.868 0.020 0.000 0.866 312 T HN 0.267 nan 8.240 nan 0.000 0.444 313 I N 0.695 121.306 120.570 0.068 0.000 2.127 313 I HA -0.155 4.015 4.170 -0.000 0.000 0.241 313 I C 2.267 178.484 176.117 0.167 0.000 1.075 313 I CA 1.350 62.718 61.300 0.113 0.000 1.334 313 I CB -0.416 37.647 38.000 0.106 0.000 1.040 313 I HN 0.213 nan 8.210 nan 0.000 0.405 314 I N 0.355 121.032 120.570 0.178 0.000 2.127 314 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 314 I C 2.461 178.609 176.117 0.051 0.000 1.075 314 I CA 1.664 63.037 61.300 0.121 0.000 1.334 314 I CB -0.442 37.615 38.000 0.094 0.000 1.040 314 I HN 0.211 nan 8.210 nan 0.000 0.405 315 L N 0.545 121.794 121.223 0.044 0.000 2.083 315 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 315 L C 2.666 179.551 176.870 0.025 0.000 1.083 315 L CA 1.354 56.209 54.840 0.024 0.000 0.752 315 L CB -0.690 41.382 42.059 0.021 0.000 0.899 315 L HN 0.271 nan 8.230 nan 0.000 0.433 316 K N 0.418 120.840 120.400 0.038 0.000 2.002 316 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 316 K C 1.609 178.229 176.600 0.033 0.000 1.048 316 K CA 2.048 58.355 56.287 0.035 0.000 0.930 316 K CB -0.060 32.466 32.500 0.043 0.000 0.714 316 K HN 0.252 nan 8.250 nan 0.000 0.438 317 D N 0.723 121.152 120.400 0.048 0.000 2.219 317 D HA -0.128 4.512 4.640 -0.000 0.000 0.205 317 D C 1.840 178.136 176.300 -0.006 0.000 0.970 317 D CA 0.737 54.755 54.000 0.030 0.000 0.851 317 D CB -0.074 40.757 40.800 0.051 0.000 0.943 317 D HN 0.303 nan 8.370 nan 0.000 0.488 318 I N -0.040 120.522 120.570 -0.014 0.000 3.111 318 I HA -0.140 4.030 4.170 -0.000 0.000 0.272 318 I C 1.645 177.752 176.117 -0.016 0.000 1.268 318 I CA 0.943 62.227 61.300 -0.028 0.000 1.467 318 I CB 0.370 38.351 38.000 -0.031 0.000 1.087 318 I HN -0.126 nan 8.210 nan 0.000 0.467 319 T N -1.324 113.227 114.554 -0.005 0.000 3.010 319 T HA 0.135 4.485 4.350 -0.000 0.000 0.257 319 T C 0.658 175.358 174.700 -0.000 0.000 1.020 319 T CA 0.084 62.182 62.100 -0.002 0.000 0.938 319 T CB 0.054 68.923 68.868 0.002 0.000 1.049 319 T HN 0.269 nan 8.240 nan 0.000 0.522 320 S N 0.245 115.946 115.700 0.001 0.000 2.610 320 S HA 0.231 4.701 4.470 -0.000 0.000 0.273 320 S C 0.391 174.991 174.600 -0.001 0.000 1.274 320 S CA -0.349 57.853 58.200 0.004 0.000 1.023 320 S CB 1.127 64.332 63.200 0.010 0.000 0.962 320 S HN 0.210 nan 8.310 nan 0.000 0.523 321 D N 1.518 121.919 120.400 0.001 0.000 2.366 321 D HA 0.233 4.873 4.640 -0.000 0.000 0.205 321 D C 0.421 176.721 176.300 0.000 0.000 1.022 321 D CA 0.388 54.388 54.000 -0.001 0.000 0.868 321 D CB 0.332 41.131 40.800 -0.001 0.000 0.953 321 D HN 0.370 nan 8.370 nan 0.000 0.514 322 S N 0.325 116.027 115.700 0.003 0.000 2.645 322 S HA 0.178 4.648 4.470 -0.000 0.000 0.266 322 S C 0.230 174.834 174.600 0.007 0.000 1.258 322 S CA -0.603 57.601 58.200 0.006 0.000 0.990 322 S CB 1.237 64.442 63.200 0.009 0.000 0.967 322 S HN 0.046 nan 8.310 nan 0.000 0.556 323 E N 0.673 120.879 120.200 0.009 0.000 2.415 323 E HA 0.053 4.403 4.350 -0.000 0.000 0.262 323 E C -0.821 175.792 176.600 0.022 0.000 1.038 323 E CA 0.425 56.832 56.400 0.012 0.000 0.921 323 E CB 0.196 29.904 29.700 0.013 0.000 0.950 323 E HN 0.496 nan 8.360 nan 0.000 0.438 324 N N 1.771 120.490 118.700 0.032 0.000 2.757 324 N HA 0.135 4.875 4.740 -0.000 0.000 0.296 324 N C -0.503 175.057 175.510 0.083 0.000 1.874 324 N CA -0.122 52.964 53.050 0.060 0.000 0.885 324 N CB 1.053 39.587 38.487 0.078 0.000 1.242 324 N HN 0.234 nan 8.380 nan 0.000 0.488 325 S N 0.239 115.975 115.700 0.059 0.000 2.528 325 S HA -0.169 4.301 4.470 -0.000 0.000 0.244 325 S C 1.614 176.257 174.600 0.071 0.000 0.982 325 S CA 0.983 59.219 58.200 0.060 0.000 0.953 325 S CB -0.306 62.916 63.200 0.037 0.000 0.754 325 S HN 0.654 nan 8.310 nan 0.000 0.529 326 N N 0.900 119.645 118.700 0.076 0.000 2.422 326 N HA 0.031 4.771 4.740 -0.000 0.000 0.181 326 N C 1.142 176.687 175.510 0.057 0.000 1.080 326 N CA 0.095 53.176 53.050 0.053 0.000 0.893 326 N CB -0.767 37.741 38.487 0.034 0.000 0.973 326 N HN 0.398 nan 8.380 nan 0.000 0.456 327 F N 2.018 121.967 119.950 -0.001 0.000 2.095 327 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 327 F C 2.540 178.339 175.800 -0.002 0.000 1.104 327 F CA 1.509 59.508 58.000 -0.002 0.000 1.232 327 F CB -0.118 38.881 39.000 -0.002 0.000 0.987 327 F HN 0.006 nan 8.300 nan 0.000 0.475 328 R N 0.410 120.938 120.500 0.046 0.000 2.083 328 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 328 R C 1.899 178.117 176.300 -0.136 0.000 1.137 328 R CA 2.242 58.317 56.100 -0.041 0.000 0.951 328 R CB -0.629 29.718 30.300 0.078 0.000 0.851 328 R HN 0.386 nan 8.270 nan 0.000 0.434 329 N N 0.355 119.005 118.700 -0.084 0.000 2.120 329 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 329 N C 1.570 177.004 175.510 -0.127 0.000 1.024 329 N CA 1.786 54.789 53.050 -0.078 0.000 0.852 329 N CB -0.086 38.376 38.487 -0.042 0.000 1.003 329 N HN 0.383 nan 8.380 nan 0.000 0.424 330 E N 0.392 120.485 120.200 -0.178 0.000 2.031 330 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 330 E C 1.766 178.214 176.600 -0.253 0.000 0.994 330 E CA 0.800 57.080 56.400 -0.200 0.000 0.800 330 E CB -0.052 29.525 29.700 -0.206 0.000 0.752 330 E HN 0.263 nan 8.360 nan 0.000 0.447 331 I N 1.538 121.855 120.570 -0.421 0.000 2.163 331 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 331 I C 2.409 178.418 176.117 -0.181 0.000 1.085 331 I CA 1.492 62.588 61.300 -0.340 0.000 1.347 331 I CB -1.108 36.628 38.000 -0.439 0.000 1.044 331 I HN 0.239 nan 8.210 nan 0.000 0.408 332 Q N 0.319 120.028 119.800 -0.151 0.000 2.096 332 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 332 Q C 2.375 178.332 176.000 -0.071 0.000 0.982 332 Q CA 1.782 57.533 55.803 -0.087 0.000 0.850 332 Q CB -0.344 28.355 28.738 -0.065 0.000 0.901 332 Q HN 0.479 nan 8.270 nan 0.000 0.422 333 S N 1.319 116.972 115.700 -0.078 0.000 2.382 333 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 333 S C 2.038 176.605 174.600 -0.055 0.000 1.027 333 S CA 0.793 58.958 58.200 -0.060 0.000 0.991 333 S CB -0.220 62.944 63.200 -0.060 0.000 0.823 333 S HN 0.301 nan 8.310 nan 0.000 0.469 334 L N 0.553 121.735 121.223 -0.069 0.000 2.362 334 L HA 0.053 4.392 4.340 -0.000 0.000 0.219 334 L C 1.481 178.325 176.870 -0.043 0.000 1.134 334 L CA 0.693 55.499 54.840 -0.056 0.000 0.807 334 L CB -0.101 41.918 42.059 -0.067 0.000 0.927 334 L HN 0.185 nan 8.230 nan 0.000 0.447 335 V N 0.020 119.907 119.914 -0.044 0.000 3.159 335 V HA 0.173 4.293 4.120 -0.000 0.000 0.333 335 V C 0.320 176.398 176.094 -0.026 0.000 1.424 335 V CA -0.445 61.836 62.300 -0.032 0.000 1.125 335 V CB 0.854 32.657 31.823 -0.033 0.000 1.075 335 V HN 0.084 nan 8.190 nan 0.000 0.482 336 L N 1.987 123.193 121.223 -0.027 0.000 2.490 336 L HA 0.301 4.641 4.340 -0.000 0.000 0.274 336 L C 0.135 176.996 176.870 -0.015 0.000 1.201 336 L CA 1.333 56.160 54.840 -0.021 0.000 0.869 336 L CB 0.537 42.582 42.059 -0.022 0.000 1.123 336 L HN 0.547 nan 8.230 nan 0.000 0.484 337 E N 0.000 120.193 120.200 -0.012 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 -0.007 0.000 0.976 337 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 337 E HN 0.000 nan 8.360 nan 0.000 0.440