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 3ks4_1_B DATA FIRST_RESID 206 DATA SEQUENCE PYISAKDLKE IMYDHLPGFG TAFHQLVQVI CKIGKDNNLL DTIHAEFQAS DATA SEQUENCE LADGDSPQCA LIQITKRVPI FQDVPPPIIH IRSRGDIPRA CQKSLRPAPP DATA SEQUENCE SPKIDRGWVC LFKMQDGKTL GLKI 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 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P C 0.000 177.111 177.300 -0.315 0.000 1.155 206 P CA 0.000 62.929 63.100 -0.284 0.000 0.800 206 P CB 0.000 31.616 31.700 -0.140 0.000 0.726 207 Y N 0.654 120.963 120.300 0.015 0.000 2.350 207 Y HA 0.486 5.037 4.550 0.000 0.000 0.340 207 Y C 1.281 177.176 175.900 -0.009 0.000 1.006 207 Y CA -0.663 57.444 58.100 0.011 0.000 1.166 207 Y CB 0.920 39.385 38.460 0.007 0.000 1.168 207 Y HN 0.182 nan 8.280 nan 0.000 0.502 208 I N 3.922 124.558 120.570 0.109 0.000 2.634 208 I HA 0.095 4.265 4.170 0.000 0.000 0.284 208 I C 0.377 176.498 176.117 0.006 0.000 1.124 208 I CA -0.003 61.293 61.300 -0.008 0.000 1.417 208 I CB 0.568 38.473 38.000 -0.159 0.000 1.396 208 I HN 0.753 nan 8.210 nan 0.000 0.571 209 S N 5.775 121.462 115.700 -0.021 0.000 2.617 209 S HA 0.414 4.884 4.470 0.000 0.000 0.269 209 S C 1.027 175.600 174.600 -0.045 0.000 1.292 209 S CA -0.191 57.997 58.200 -0.020 0.000 1.010 209 S CB 1.716 64.906 63.200 -0.017 0.000 0.944 209 S HN 0.812 nan 8.310 nan 0.000 0.536 210 A N 1.693 124.490 122.820 -0.037 0.000 1.908 210 A HA -0.117 4.203 4.320 0.000 0.000 0.218 210 A C 2.152 179.690 177.584 -0.075 0.000 1.181 210 A CA 1.823 53.831 52.037 -0.049 0.000 0.627 210 A CB -0.925 18.055 19.000 -0.034 0.000 0.818 210 A HN 0.961 nan 8.150 nan 0.000 0.445 211 K N -0.516 119.845 120.400 -0.065 0.000 2.026 211 K HA -0.221 4.100 4.320 0.000 0.000 0.208 211 K C 1.382 177.925 176.600 -0.095 0.000 1.048 211 K CA 1.825 58.066 56.287 -0.077 0.000 0.929 211 K CB -0.279 32.193 32.500 -0.047 0.000 0.713 211 K HN 0.371 nan 8.250 nan 0.000 0.439 212 D N 0.931 121.284 120.400 -0.079 0.000 2.117 212 D HA -0.167 4.473 4.640 0.000 0.000 0.197 212 D C 1.910 178.142 176.300 -0.112 0.000 0.987 212 D CA 0.749 54.700 54.000 -0.082 0.000 0.829 212 D CB -0.224 40.530 40.800 -0.077 0.000 0.961 212 D HN 0.149 nan 8.370 nan 0.000 0.460 213 L N 1.516 122.656 121.223 -0.139 0.000 2.017 213 L HA -0.152 4.188 4.340 0.000 0.000 0.208 213 L C 2.117 178.886 176.870 -0.169 0.000 1.073 213 L CA 1.787 56.534 54.840 -0.155 0.000 0.745 213 L CB -0.579 41.403 42.059 -0.128 0.000 0.894 213 L HN -0.105 nan 8.230 nan 0.000 0.432 214 K N -0.909 119.372 120.400 -0.200 0.000 2.074 214 K HA -0.216 4.104 4.320 0.000 0.000 0.209 214 K C 1.887 178.264 176.600 -0.371 0.000 1.048 214 K CA 1.686 57.770 56.287 -0.338 0.000 0.926 214 K CB -0.052 32.198 32.500 -0.416 0.000 0.713 214 K HN 0.358 nan 8.250 nan 0.000 0.444 215 E N 0.695 120.767 120.200 -0.213 0.000 2.107 215 E HA -0.112 4.239 4.350 0.000 0.000 0.191 215 E C 2.131 178.768 176.600 0.062 0.000 0.982 215 E CA 0.784 57.145 56.400 -0.065 0.000 0.809 215 E CB -0.137 29.549 29.700 -0.023 0.000 0.756 215 E HN 0.422 nan 8.360 nan 0.000 0.459 216 I N 0.780 121.378 120.570 0.046 0.000 2.163 216 I HA -0.325 3.845 4.170 0.000 0.000 0.243 216 I C 2.567 178.846 176.117 0.270 0.000 1.085 216 I CA 1.259 62.664 61.300 0.175 0.000 1.347 216 I CB -0.220 37.886 38.000 0.178 0.000 1.044 216 I HN 0.101 nan 8.210 nan 0.000 0.408 217 M N -1.025 118.587 119.600 0.020 0.000 2.086 217 M HA -0.233 4.247 4.480 0.000 0.000 0.261 217 M C 2.404 178.868 176.300 0.273 0.000 1.067 217 M CA 1.830 57.103 55.300 -0.045 0.000 1.116 217 M CB -0.533 31.864 32.600 -0.338 0.000 1.348 217 M HN 0.130 nan 8.290 nan 0.000 0.407 218 Y N 1.178 121.516 120.300 0.063 0.000 2.151 218 Y HA -0.274 4.276 4.550 0.001 0.000 0.284 218 Y C 2.224 178.212 175.900 0.147 0.000 1.166 218 Y CA 1.165 59.347 58.100 0.137 0.000 1.163 218 Y CB -1.173 37.418 38.460 0.218 0.000 0.974 218 Y HN 0.290 nan 8.280 nan 0.000 0.511 219 D N -1.181 119.380 120.400 0.268 0.000 2.190 219 D HA -0.184 4.456 4.640 0.000 0.000 0.200 219 D C 1.499 177.758 176.300 -0.068 0.000 0.992 219 D CA 1.722 55.758 54.000 0.061 0.000 0.854 219 D CB -0.341 40.428 40.800 -0.052 0.000 0.936 219 D HN 0.509 nan 8.370 nan 0.000 0.462 220 H N -1.344 117.829 119.070 0.173 0.000 2.551 220 H HA 0.318 4.874 4.556 0.000 0.000 0.271 220 H C 0.155 175.522 175.328 0.065 0.000 0.984 220 H CA -0.137 55.991 56.048 0.133 0.000 1.164 220 H CB 0.423 30.311 29.762 0.209 0.000 1.437 220 H HN 0.004 nan 8.280 nan 0.000 0.550 221 L N 3.097 124.393 121.223 0.122 0.000 2.295 221 L HA 0.342 4.682 4.340 0.000 0.000 0.285 221 L C -2.012 174.901 176.870 0.071 0.000 1.035 221 L CA -2.271 52.563 54.840 -0.010 0.000 0.806 221 L CB 1.298 43.169 42.059 -0.312 0.000 1.214 221 L HN 0.019 nan 8.230 nan 0.000 0.426 222 P HA 0.219 nan 4.420 nan 0.000 0.271 222 P C 0.355 177.770 177.300 0.191 0.000 1.218 222 P CA 0.325 63.482 63.100 0.096 0.000 0.780 222 P CB 1.109 32.838 31.700 0.048 0.000 0.901 223 G N 1.332 110.229 108.800 0.162 0.000 2.569 223 G HA2 -0.182 3.778 3.960 0.000 0.000 0.259 223 G HA3 -0.182 3.778 3.960 0.000 0.000 0.259 223 G C -1.159 173.860 174.900 0.199 0.000 1.263 223 G CA 0.005 45.202 45.100 0.161 0.000 0.928 223 G HN 0.653 nan 8.290 nan 0.000 0.572 224 F N -0.465 119.341 119.950 -0.241 0.000 2.678 224 F HA 0.554 5.081 4.527 0.000 0.000 0.308 224 F C 0.836 176.311 175.800 -0.543 0.000 1.118 224 F CA 1.025 58.599 58.000 -0.708 0.000 0.959 224 F CB 1.437 40.200 39.000 -0.395 0.000 1.305 224 F HN 2.235 nan 8.300 nan 0.000 0.443 225 G N 2.358 110.460 108.800 -1.162 0.000 2.179 225 G HA2 -0.216 3.745 3.960 0.000 0.000 0.257 225 G HA3 -0.216 3.745 3.960 0.000 0.000 0.257 225 G C 0.108 174.898 174.900 -0.183 0.000 1.010 225 G CA 0.529 45.324 45.100 -0.509 0.000 0.736 225 G HN 1.204 nan 8.290 nan 0.000 0.513 226 T N -3.421 111.129 114.554 -0.007 0.000 2.849 226 T HA 0.702 5.053 4.350 0.000 0.000 0.284 226 T C 1.825 176.594 174.700 0.114 0.000 1.004 226 T CA 0.431 62.631 62.100 0.167 0.000 1.021 226 T CB 1.616 70.693 68.868 0.348 0.000 1.013 226 T HN 1.406 nan 8.240 nan 0.000 0.527 227 A N 0.647 123.480 122.820 0.023 0.000 1.986 227 A HA 0.033 4.353 4.320 0.000 0.000 0.220 227 A C 1.879 179.330 177.584 -0.221 0.000 1.171 227 A CA 1.308 53.270 52.037 -0.125 0.000 0.640 227 A CB -1.219 17.626 19.000 -0.259 0.000 0.811 227 A HN 0.818 nan 8.150 nan 0.000 0.451 228 F N -0.639 119.295 119.950 -0.027 0.000 2.186 228 F HA -0.116 4.411 4.527 0.000 0.000 0.299 228 F C 2.530 178.257 175.800 -0.122 0.000 1.090 228 F CA 1.531 59.476 58.000 -0.092 0.000 1.307 228 F CB -0.497 38.423 39.000 -0.134 0.000 1.019 228 F HN 0.350 nan 8.300 nan 0.000 0.489 229 H N -0.796 118.294 119.070 0.033 0.000 2.353 229 H HA -0.183 4.373 4.556 0.000 0.000 0.300 229 H C 2.109 177.447 175.328 0.016 0.000 1.090 229 H CA 1.731 57.724 56.048 -0.092 0.000 1.327 229 H CB -0.354 29.134 29.762 -0.457 0.000 1.383 229 H HN 0.240 nan 8.280 nan 0.000 0.508 230 Q N 1.098 120.958 119.800 0.099 0.000 2.124 230 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 230 Q C 2.335 178.355 176.000 0.033 0.000 0.977 230 Q CA 0.824 56.668 55.803 0.068 0.000 0.850 230 Q CB -0.345 28.428 28.738 0.059 0.000 0.901 230 Q HN 0.298 nan 8.270 nan 0.000 0.429 231 L N -0.715 120.501 121.223 -0.011 0.000 2.083 231 L HA -0.088 4.252 4.340 0.000 0.000 0.209 231 L C 1.973 178.842 176.870 -0.001 0.000 1.083 231 L CA 1.398 56.212 54.840 -0.043 0.000 0.752 231 L CB -0.633 41.363 42.059 -0.105 0.000 0.899 231 L HN 0.137 nan 8.230 nan 0.000 0.433 232 V N -0.389 119.559 119.914 0.056 0.000 2.332 232 V HA -0.351 3.770 4.120 0.000 0.000 0.248 232 V C 2.578 178.700 176.094 0.045 0.000 1.055 232 V CA 2.123 64.457 62.300 0.057 0.000 1.038 232 V CB -0.672 31.256 31.823 0.175 0.000 0.651 232 V HN 0.565 nan 8.190 nan 0.000 0.450 233 Q N -0.750 119.103 119.800 0.088 0.000 2.084 233 Q HA -0.159 4.182 4.340 0.000 0.000 0.202 233 Q C 2.352 178.378 176.000 0.043 0.000 0.978 233 Q CA 1.806 57.644 55.803 0.058 0.000 0.844 233 Q CB -0.292 28.498 28.738 0.087 0.000 0.898 233 Q HN 0.534 nan 8.270 nan 0.000 0.426 234 V N 0.934 120.873 119.914 0.042 0.000 2.295 234 V HA -0.269 3.851 4.120 0.000 0.000 0.246 234 V C 2.129 178.297 176.094 0.123 0.000 1.049 234 V CA 1.627 63.962 62.300 0.058 0.000 1.024 234 V CB -0.437 31.408 31.823 0.036 0.000 0.648 234 V HN 0.368 nan 8.190 nan 0.000 0.447 235 I N -0.612 120.020 120.570 0.103 0.000 2.208 235 I HA -0.317 3.853 4.170 0.000 0.000 0.245 235 I C 2.527 178.750 176.117 0.175 0.000 1.097 235 I CA 1.653 63.067 61.300 0.190 0.000 1.363 235 I CB -0.445 37.557 38.000 0.003 0.000 1.051 235 I HN 0.379 nan 8.210 nan 0.000 0.413 236 C N 0.310 119.651 119.300 0.069 0.000 2.440 236 C HA -0.138 4.323 4.460 0.000 0.000 0.278 236 C C 2.827 177.837 174.990 0.032 0.000 1.295 236 C CA 0.807 59.843 59.018 0.030 0.000 1.738 236 C CB -0.844 26.879 27.740 -0.028 0.000 1.987 236 C HN 0.464 nan 8.230 nan 0.000 0.492 237 K N 0.936 121.359 120.400 0.038 0.000 2.057 237 K HA -0.052 4.268 4.320 0.000 0.000 0.206 237 K C 1.819 178.432 176.600 0.021 0.000 1.050 237 K CA 1.387 57.688 56.287 0.024 0.000 0.935 237 K CB -0.243 32.272 32.500 0.024 0.000 0.715 237 K HN 0.417 nan 8.250 nan 0.000 0.439 238 I N 0.942 121.540 120.570 0.047 0.000 2.226 238 I HA -0.200 3.971 4.170 0.000 0.000 0.245 238 I C 2.428 178.527 176.117 -0.029 0.000 1.100 238 I CA 1.477 62.776 61.300 -0.002 0.000 1.374 238 I CB -0.537 37.465 38.000 0.003 0.000 1.057 238 I HN 0.439 nan 8.210 nan 0.000 0.413 239 G N 0.599 109.419 108.800 0.032 0.000 2.408 239 G HA2 -0.274 3.687 3.960 0.000 0.000 0.217 239 G HA3 -0.274 3.687 3.960 0.000 0.000 0.217 239 G C 1.701 176.601 174.900 -0.001 0.000 1.150 239 G CA 0.778 45.892 45.100 0.024 0.000 0.776 239 G HN 0.326 nan 8.290 nan 0.000 0.542 240 K N 0.320 120.719 120.400 -0.001 0.000 2.001 240 K HA -0.100 4.220 4.320 0.000 0.000 0.208 240 K C 2.002 178.586 176.600 -0.025 0.000 1.048 240 K CA 1.493 57.772 56.287 -0.014 0.000 0.932 240 K CB -0.199 32.294 32.500 -0.012 0.000 0.715 240 K HN 0.062 nan 8.250 nan 0.000 0.437 241 D N 0.904 121.289 120.400 -0.026 0.000 2.133 241 D HA -0.151 4.489 4.640 0.000 0.000 0.195 241 D C 0.877 177.151 176.300 -0.043 0.000 0.997 241 D CA 1.429 55.410 54.000 -0.032 0.000 0.840 241 D CB -0.287 40.495 40.800 -0.031 0.000 0.947 241 D HN 0.408 nan 8.370 nan 0.000 0.452 242 N N -0.050 118.619 118.700 -0.052 0.000 2.230 242 N HA 0.009 4.749 4.740 0.000 0.000 0.202 242 N C -0.461 175.017 175.510 -0.054 0.000 1.119 242 N CA -0.105 52.908 53.050 -0.061 0.000 0.851 242 N CB 0.294 38.729 38.487 -0.087 0.000 0.990 242 N HN -0.088 nan 8.380 nan 0.000 0.497 243 N N 0.850 119.522 118.700 -0.047 0.000 2.708 243 N HA -0.179 4.561 4.740 0.000 0.000 0.255 243 N C -0.685 174.811 175.510 -0.023 0.000 1.046 243 N CA 0.432 53.454 53.050 -0.047 0.000 0.715 243 N CB -1.176 37.269 38.487 -0.070 0.000 0.895 243 N HN 0.369 nan 8.380 nan 0.000 0.545 244 L N 0.148 121.367 121.223 -0.006 0.000 3.184 244 L HA 0.252 4.593 4.340 0.000 0.000 0.283 244 L C 1.715 178.624 176.870 0.064 0.000 1.218 244 L CA -0.367 54.486 54.840 0.022 0.000 1.028 244 L CB 0.089 42.144 42.059 -0.006 0.000 1.400 244 L HN 0.216 nan 8.230 nan 0.000 0.591 245 L N -0.034 121.225 121.223 0.060 0.000 2.042 245 L HA -0.206 4.134 4.340 0.000 0.000 0.210 245 L C 1.937 178.888 176.870 0.135 0.000 1.076 245 L CA 1.392 56.281 54.840 0.081 0.000 0.749 245 L CB -0.292 41.796 42.059 0.047 0.000 0.893 245 L HN 0.388 nan 8.230 nan 0.000 0.432 246 D N -0.880 119.610 120.400 0.150 0.000 2.144 246 D HA -0.131 4.510 4.640 0.000 0.000 0.200 246 D C 2.115 178.521 176.300 0.176 0.000 0.978 246 D CA 1.611 55.730 54.000 0.198 0.000 0.833 246 D CB -0.094 40.832 40.800 0.209 0.000 0.961 246 D HN 0.299 nan 8.370 nan 0.000 0.470 247 T N 1.440 116.075 114.554 0.134 0.000 2.777 247 T HA -0.047 4.303 4.350 0.000 0.000 0.266 247 T C 2.269 177.050 174.700 0.134 0.000 1.040 247 T CA 0.487 62.654 62.100 0.112 0.000 1.141 247 T CB -0.096 68.827 68.868 0.090 0.000 0.868 247 T HN 0.133 nan 8.240 nan 0.000 0.444 248 I N 0.265 120.932 120.570 0.161 0.000 2.315 248 I HA -0.192 3.978 4.170 0.000 0.000 0.248 248 I C 2.525 178.774 176.117 0.220 0.000 1.117 248 I CA 1.346 62.757 61.300 0.186 0.000 1.404 248 I CB -0.459 37.653 38.000 0.188 0.000 1.071 248 I HN 0.421 nan 8.210 nan 0.000 0.419 249 H N 1.266 120.403 119.070 0.112 0.000 2.321 249 H HA -0.159 4.397 4.556 0.000 0.000 0.300 249 H C 2.294 177.713 175.328 0.152 0.000 1.087 249 H CA 1.476 57.602 56.048 0.131 0.000 1.319 249 H CB 0.285 30.104 29.762 0.094 0.000 1.379 249 H HN 0.332 nan 8.280 nan 0.000 0.501 250 A N 0.981 123.787 122.820 -0.023 0.000 1.902 250 A HA -0.234 4.086 4.320 0.000 0.000 0.217 250 A C 2.308 179.866 177.584 -0.043 0.000 1.181 250 A CA 1.887 53.863 52.037 -0.102 0.000 0.623 250 A CB -0.651 18.338 19.000 -0.018 0.000 0.818 250 A HN 0.675 nan 8.150 nan 0.000 0.443 251 E N -1.213 119.012 120.200 0.041 0.000 2.077 251 E HA -0.208 4.142 4.350 0.000 0.000 0.193 251 E C 1.706 178.341 176.600 0.057 0.000 0.989 251 E CA 1.591 58.023 56.400 0.052 0.000 0.800 251 E CB -0.381 29.377 29.700 0.096 0.000 0.746 251 E HN 0.560 nan 8.360 nan 0.000 0.452 252 F N 1.060 120.987 119.950 -0.039 0.000 2.113 252 F HA -0.151 4.376 4.527 0.000 0.000 0.297 252 F C 2.245 177.983 175.800 -0.103 0.000 1.103 252 F CA 1.448 59.417 58.000 -0.051 0.000 1.248 252 F CB -0.184 38.817 39.000 0.003 0.000 0.999 252 F HN 0.031 nan 8.300 nan 0.000 0.475 253 Q N 0.568 120.307 119.800 -0.102 0.000 2.096 253 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 253 Q C 2.491 178.354 176.000 -0.227 0.000 0.982 253 Q CA 1.659 57.332 55.803 -0.216 0.000 0.850 253 Q CB -1.155 27.448 28.738 -0.224 0.000 0.901 253 Q HN 0.545 nan 8.270 nan 0.000 0.422 254 A N 0.910 123.631 122.820 -0.165 0.000 1.969 254 A HA -0.137 4.183 4.320 0.000 0.000 0.218 254 A C 2.326 179.820 177.584 -0.150 0.000 1.169 254 A CA 1.885 53.844 52.037 -0.129 0.000 0.635 254 A CB -0.417 18.534 19.000 -0.082 0.000 0.810 254 A HN 0.469 nan 8.150 nan 0.000 0.445 255 S N -0.480 115.104 115.700 -0.194 0.000 2.446 255 S HA 0.059 4.529 4.470 0.000 0.000 0.225 255 S C 1.852 176.297 174.600 -0.260 0.000 1.016 255 S CA 0.870 58.954 58.200 -0.193 0.000 0.943 255 S CB -0.548 62.556 63.200 -0.159 0.000 0.786 255 S HN 0.426 nan 8.310 nan 0.000 0.508 256 L N 1.272 122.256 121.223 -0.398 0.000 2.056 256 L HA 0.017 4.357 4.340 0.000 0.000 0.207 256 L C 3.182 179.918 176.870 -0.223 0.000 1.078 256 L CA 1.230 55.840 54.840 -0.384 0.000 0.749 256 L CB -0.763 40.954 42.059 -0.571 0.000 0.901 256 L HN 0.491 nan 8.230 nan 0.000 0.433 257 A N 0.373 123.080 122.820 -0.189 0.000 2.015 257 A HA -0.213 4.107 4.320 0.000 0.000 0.219 257 A C 1.813 179.341 177.584 -0.094 0.000 1.163 257 A CA 1.772 53.739 52.037 -0.118 0.000 0.646 257 A CB -0.448 18.492 19.000 -0.100 0.000 0.806 257 A HN 0.608 nan 8.150 nan 0.000 0.448 258 D N -2.248 118.090 120.400 -0.102 0.000 2.339 258 D HA 0.265 4.905 4.640 0.000 0.000 0.217 258 D C 1.033 177.288 176.300 -0.076 0.000 1.050 258 D CA 0.934 54.888 54.000 -0.077 0.000 0.856 258 D CB -0.323 40.437 40.800 -0.067 0.000 0.922 258 D HN 0.776 nan 8.370 nan 0.000 0.518 259 G N 0.306 109.050 108.800 -0.094 0.000 2.143 259 G HA2 -0.189 3.772 3.960 0.000 0.000 0.175 259 G HA3 -0.189 3.772 3.960 0.000 0.000 0.175 259 G C -0.513 174.334 174.900 -0.089 0.000 1.004 259 G CA -0.209 44.842 45.100 -0.082 0.000 0.671 259 G HN 0.334 nan 8.290 nan 0.000 0.512 260 D N 1.360 121.691 120.400 -0.116 0.000 2.304 260 D HA 0.490 5.130 4.640 0.000 0.000 0.247 260 D C 1.280 177.499 176.300 -0.136 0.000 1.089 260 D CA 0.655 54.586 54.000 -0.115 0.000 0.910 260 D CB 1.398 42.124 40.800 -0.124 0.000 1.199 260 D HN 0.517 nan 8.370 nan 0.000 0.426 261 S N 1.785 117.416 115.700 -0.114 0.000 2.568 261 S HA 0.079 4.549 4.470 0.000 0.000 0.282 261 S C -1.801 172.709 174.600 -0.151 0.000 1.338 261 S CA -0.920 57.206 58.200 -0.124 0.000 1.045 261 S CB 1.094 64.221 63.200 -0.123 0.000 0.873 261 S HN 0.204 nan 8.310 nan 0.000 0.516 262 P HA -0.116 nan 4.420 nan 0.000 0.216 262 P C 1.337 178.613 177.300 -0.040 0.000 1.150 262 P CA 1.203 64.263 63.100 -0.067 0.000 0.837 262 P CB -0.003 31.732 31.700 0.060 0.000 0.786 263 Q N -1.107 118.546 119.800 -0.245 0.000 2.050 263 Q HA -0.170 4.171 4.340 0.000 0.000 0.202 263 Q C 2.421 178.365 176.000 -0.092 0.000 0.980 263 Q CA 1.694 57.222 55.803 -0.457 0.000 0.840 263 Q CB -1.587 26.594 28.738 -0.929 0.000 0.898 263 Q HN 0.254 nan 8.270 nan 0.000 0.424 264 C N 0.205 119.451 119.300 -0.090 0.000 2.429 264 C HA -0.105 4.355 4.460 0.000 0.000 0.277 264 C C 2.755 177.743 174.990 -0.002 0.000 1.262 264 C CA 0.943 59.944 59.018 -0.027 0.000 1.733 264 C CB -1.231 26.477 27.740 -0.053 0.000 2.010 264 C HN 0.605 nan 8.230 nan 0.000 0.483 265 A N 0.566 123.370 122.820 -0.027 0.000 1.892 265 A HA -0.159 4.162 4.320 0.000 0.000 0.218 265 A C 2.200 179.864 177.584 0.134 0.000 1.188 265 A CA 2.219 54.256 52.037 -0.000 0.000 0.631 265 A CB -0.840 18.066 19.000 -0.157 0.000 0.822 265 A HN 0.695 nan 8.150 nan 0.000 0.447 266 L N -0.452 120.886 121.223 0.192 0.000 2.017 266 L HA -0.191 4.149 4.340 0.000 0.000 0.208 266 L C 2.451 179.350 176.870 0.048 0.000 1.073 266 L CA 0.872 55.801 54.840 0.148 0.000 0.745 266 L CB -0.586 41.589 42.059 0.193 0.000 0.894 266 L HN 0.319 nan 8.230 nan 0.000 0.432 267 I N -0.115 120.503 120.570 0.081 0.000 2.208 267 I HA -0.315 3.855 4.170 0.000 0.000 0.245 267 I C 2.594 178.708 176.117 -0.005 0.000 1.097 267 I CA 1.607 62.925 61.300 0.029 0.000 1.363 267 I CB -1.244 36.791 38.000 0.059 0.000 1.051 267 I HN 0.433 nan 8.210 nan 0.000 0.413 268 Q N 0.284 120.092 119.800 0.013 0.000 2.084 268 Q HA -0.172 4.169 4.340 0.000 0.000 0.202 268 Q C 2.462 178.470 176.000 0.014 0.000 0.978 268 Q CA 1.387 57.198 55.803 0.013 0.000 0.844 268 Q CB -0.107 28.638 28.738 0.012 0.000 0.898 268 Q HN 0.481 nan 8.270 nan 0.000 0.426 269 I N 0.781 121.355 120.570 0.008 0.000 2.163 269 I HA -0.323 3.847 4.170 0.000 0.000 0.243 269 I C 2.665 178.728 176.117 -0.089 0.000 1.085 269 I CA 1.732 63.031 61.300 -0.002 0.000 1.347 269 I CB -0.588 37.404 38.000 -0.015 0.000 1.044 269 I HN 0.383 nan 8.210 nan 0.000 0.408 270 T N -1.453 112.946 114.554 -0.257 0.000 2.881 270 T HA -0.136 4.215 4.350 0.000 0.000 0.270 270 T C 1.758 176.468 174.700 0.016 0.000 1.068 270 T CA 0.874 62.794 62.100 -0.302 0.000 1.131 270 T CB -0.138 68.554 68.868 -0.292 0.000 0.871 270 T HN 0.207 nan 8.240 nan 0.000 0.479 271 K N 0.610 121.023 120.400 0.022 0.000 2.314 271 K HA 0.233 4.554 4.320 0.000 0.000 0.198 271 K C 2.322 178.969 176.600 0.079 0.000 1.045 271 K CA 0.367 56.687 56.287 0.055 0.000 0.988 271 K CB 0.133 32.651 32.500 0.031 0.000 0.783 271 K HN 0.405 nan 8.250 nan 0.000 0.484 272 R N 0.374 120.929 120.500 0.091 0.000 2.250 272 R HA 0.150 4.490 4.340 0.000 0.000 0.194 272 R C 0.172 176.546 176.300 0.124 0.000 0.927 272 R CA 0.024 56.178 56.100 0.089 0.000 1.052 272 R CB 0.779 31.118 30.300 0.066 0.000 1.055 272 R HN -0.160 nan 8.270 nan 0.000 0.537 273 V N 3.474 123.512 119.914 0.207 0.000 2.389 273 V HA 0.116 4.237 4.120 0.000 0.000 0.264 273 V C -1.670 174.537 176.094 0.188 0.000 1.049 273 V CA -1.289 61.146 62.300 0.226 0.000 0.932 273 V CB 1.213 33.255 31.823 0.364 0.000 1.011 273 V HN -0.007 nan 8.190 nan 0.000 0.475 274 P HA -0.212 nan 4.420 nan 0.000 0.217 274 P C 1.693 178.991 177.300 -0.003 0.000 1.151 274 P CA 1.348 64.473 63.100 0.042 0.000 0.849 274 P CB 0.281 31.989 31.700 0.013 0.000 0.787 275 I N -2.204 118.302 120.570 -0.107 0.000 2.567 275 I HA -0.205 3.965 4.170 0.000 0.000 0.257 275 I C 1.445 177.397 176.117 -0.276 0.000 1.184 275 I CA 1.129 62.288 61.300 -0.236 0.000 1.451 275 I CB -0.192 37.585 38.000 -0.372 0.000 1.089 275 I HN -0.168 nan 8.210 nan 0.000 0.441 276 F N 0.459 120.418 119.950 0.016 0.000 2.604 276 F HA -0.094 4.433 4.527 0.000 0.000 0.298 276 F C 2.318 178.130 175.800 0.021 0.000 1.131 276 F CA 0.696 58.706 58.000 0.018 0.000 1.457 276 F CB -0.180 38.834 39.000 0.023 0.000 1.095 276 F HN 0.140 nan 8.300 nan 0.000 0.574 277 Q N -0.529 119.349 119.800 0.129 0.000 2.408 277 Q HA -0.039 4.301 4.340 0.000 0.000 0.205 277 Q C 0.472 176.496 176.000 0.041 0.000 0.919 277 Q CA 0.613 56.468 55.803 0.086 0.000 0.932 277 Q CB 0.263 29.042 28.738 0.068 0.000 1.058 277 Q HN 0.392 nan 8.270 nan 0.000 0.517 278 D N -0.244 120.161 120.400 0.008 0.000 2.479 278 D HA 0.116 4.757 4.640 0.000 0.000 0.218 278 D C -0.505 175.780 176.300 -0.025 0.000 1.177 278 D CA 0.209 54.201 54.000 -0.014 0.000 0.830 278 D CB 1.463 42.244 40.800 -0.030 0.000 1.014 278 D HN -0.083 nan 8.370 nan 0.000 0.503 279 V N 2.473 122.378 119.914 -0.015 0.000 2.531 279 V HA 0.292 4.412 4.120 0.000 0.000 0.301 279 V C -2.306 173.797 176.094 0.015 0.000 1.034 279 V CA -1.816 60.474 62.300 -0.017 0.000 0.865 279 V CB 2.456 34.250 31.823 -0.048 0.000 0.995 279 V HN -0.144 nan 8.190 nan 0.000 0.424 280 P HA 0.220 nan 4.420 nan 0.000 0.267 280 P C -2.692 174.614 177.300 0.009 0.000 1.200 280 P CA -1.183 61.914 63.100 -0.004 0.000 0.772 280 P CB -0.276 31.410 31.700 -0.024 0.000 0.855 281 P HA 0.122 nan 4.420 nan 0.000 0.265 281 P C -2.331 174.948 177.300 -0.035 0.000 1.193 281 P CA -0.782 62.326 63.100 0.014 0.000 0.765 281 P CB -0.937 30.782 31.700 0.031 0.000 0.823 282 P HA 0.124 nan 4.420 nan 0.000 0.268 282 P C -0.228 176.989 177.300 -0.138 0.000 1.205 282 P CA 0.363 63.421 63.100 -0.071 0.000 0.771 282 P CB 0.332 31.997 31.700 -0.059 0.000 0.858 283 I N 3.700 124.186 120.570 -0.139 0.000 2.342 283 I HA 0.280 4.451 4.170 0.000 0.000 0.291 283 I C 0.368 176.315 176.117 -0.283 0.000 1.010 283 I CA -0.232 60.931 61.300 -0.228 0.000 1.308 283 I CB 0.416 38.288 38.000 -0.213 0.000 1.400 283 I HN 0.119 nan 8.210 nan 0.000 0.488 284 I N 5.753 126.125 120.570 -0.331 0.000 2.406 284 I HA 0.285 4.456 4.170 0.000 0.000 0.290 284 I C -0.310 175.703 176.117 -0.172 0.000 0.999 284 I CA -0.696 60.490 61.300 -0.190 0.000 1.124 284 I CB 1.167 39.099 38.000 -0.112 0.000 1.289 284 I HN 0.463 nan 8.210 nan 0.000 0.441 285 H N 7.320 126.444 119.070 0.091 0.000 2.562 285 H HA 0.546 5.102 4.556 0.000 0.000 0.314 285 H C -0.362 175.032 175.328 0.109 0.000 1.079 285 H CA -0.181 55.922 56.048 0.092 0.000 1.349 285 H CB 1.492 31.287 29.762 0.055 0.000 1.432 285 H HN 0.513 nan 8.280 nan 0.000 0.479 286 I N -1.053 119.636 120.570 0.198 0.000 2.934 286 I HA 0.401 4.571 4.170 0.000 0.000 0.306 286 I C 1.230 177.400 176.117 0.089 0.000 1.110 286 I CA -1.231 60.145 61.300 0.127 0.000 1.019 286 I CB 2.945 40.997 38.000 0.087 0.000 1.227 286 I HN 0.339 nan 8.210 nan 0.000 0.434 287 R N 2.271 122.804 120.500 0.054 0.000 2.092 287 R HA -0.027 4.313 4.340 0.000 0.000 0.226 287 R C 0.664 176.979 176.300 0.025 0.000 1.140 287 R CA 2.154 58.276 56.100 0.037 0.000 0.910 287 R CB -0.092 30.222 30.300 0.022 0.000 0.822 287 R HN 0.941 nan 8.270 nan 0.000 0.433 288 S N -1.997 113.705 115.700 0.003 0.000 2.704 288 S HA 0.274 4.744 4.470 0.000 0.000 0.296 288 S C 0.486 175.059 174.600 -0.043 0.000 1.138 288 S CA -0.926 57.268 58.200 -0.010 0.000 0.875 288 S CB 1.833 65.027 63.200 -0.010 0.000 1.151 288 S HN 0.405 nan 8.310 nan 0.000 0.500 289 R N 0.101 120.573 120.500 -0.048 0.000 2.152 289 R HA -0.018 4.323 4.340 0.000 0.000 0.232 289 R C 1.951 178.187 176.300 -0.108 0.000 1.117 289 R CA 1.740 57.788 56.100 -0.087 0.000 0.981 289 R CB -1.235 29.032 30.300 -0.054 0.000 0.870 289 R HN 0.861 nan 8.270 nan 0.000 0.451 290 G N 0.091 108.849 108.800 -0.070 0.000 2.498 290 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 290 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 290 G C 0.669 175.523 174.900 -0.076 0.000 1.119 290 G CA 0.734 45.796 45.100 -0.063 0.000 0.766 290 G HN 0.355 nan 8.290 nan 0.000 0.552 291 D N 0.408 120.754 120.400 -0.091 0.000 2.269 291 D HA 0.010 4.650 4.640 0.000 0.000 0.208 291 D C 1.248 177.457 176.300 -0.151 0.000 0.963 291 D CA 0.161 54.107 54.000 -0.089 0.000 0.864 291 D CB 0.129 40.892 40.800 -0.062 0.000 0.936 291 D HN 0.318 nan 8.370 nan 0.000 0.505 292 I N 2.464 122.879 120.570 -0.259 0.000 2.471 292 I HA 0.090 4.260 4.170 0.000 0.000 0.286 292 I C -2.038 173.959 176.117 -0.200 0.000 1.079 292 I CA -1.822 59.250 61.300 -0.380 0.000 1.398 292 I CB 0.463 38.088 38.000 -0.626 0.000 1.403 292 I HN -0.314 nan 8.210 nan 0.000 0.530 293 P HA 0.032 nan 4.420 nan 0.000 0.266 293 P C 0.632 177.892 177.300 -0.066 0.000 1.193 293 P CA -0.111 62.944 63.100 -0.076 0.000 0.770 293 P CB 0.553 32.212 31.700 -0.068 0.000 0.836 294 R N 2.770 123.247 120.500 -0.039 0.000 2.133 294 R HA -0.248 4.092 4.340 0.000 0.000 0.245 294 R C 1.767 178.054 176.300 -0.022 0.000 1.137 294 R CA 2.277 58.361 56.100 -0.028 0.000 0.947 294 R CB -0.916 29.377 30.300 -0.012 0.000 0.865 294 R HN 0.576 nan 8.270 nan 0.000 0.437 295 A N -1.010 121.801 122.820 -0.015 0.000 2.248 295 A HA -0.083 4.237 4.320 0.000 0.000 0.210 295 A C 1.842 179.428 177.584 0.003 0.000 1.174 295 A CA 0.842 52.880 52.037 0.003 0.000 0.750 295 A CB -0.311 18.699 19.000 0.016 0.000 0.780 295 A HN 0.500 nan 8.150 nan 0.000 0.478 296 C N -1.275 118.014 119.300 -0.018 0.000 2.865 296 C HA 0.096 4.556 4.460 0.000 0.000 0.280 296 C C 2.459 177.437 174.990 -0.019 0.000 1.255 296 C CA 0.097 59.107 59.018 -0.013 0.000 1.705 296 C CB -0.372 27.358 27.740 -0.016 0.000 2.080 296 C HN 0.613 nan 8.230 nan 0.000 0.591 297 Q N 1.835 121.616 119.800 -0.032 0.000 2.124 297 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 297 Q C 2.083 178.075 176.000 -0.014 0.000 0.977 297 Q CA 1.223 57.007 55.803 -0.032 0.000 0.850 297 Q CB -0.440 28.277 28.738 -0.035 0.000 0.901 297 Q HN 0.786 nan 8.270 nan 0.000 0.429 298 K N -0.392 120.002 120.400 -0.010 0.000 2.555 298 K HA 0.081 4.401 4.320 0.000 0.000 0.193 298 K C 1.003 177.594 176.600 -0.015 0.000 1.032 298 K CA 0.819 57.101 56.287 -0.007 0.000 1.004 298 K CB 0.221 32.720 32.500 -0.002 0.000 0.804 298 K HN -0.150 nan 8.250 nan 0.000 0.496 299 S N 0.822 116.511 115.700 -0.018 0.000 2.650 299 S HA 0.280 4.751 4.470 0.000 0.000 0.240 299 S C -0.137 174.454 174.600 -0.014 0.000 1.007 299 S CA -0.614 57.560 58.200 -0.042 0.000 0.984 299 S CB 0.170 63.327 63.200 -0.071 0.000 0.910 299 S HN 0.163 nan 8.310 nan 0.000 0.509 300 L N 3.008 124.246 121.223 0.026 0.000 2.265 300 L HA 0.498 4.838 4.340 0.000 0.000 0.288 300 L C 0.343 177.265 176.870 0.087 0.000 1.058 300 L CA -0.332 54.557 54.840 0.081 0.000 0.809 300 L CB 0.508 42.612 42.059 0.075 0.000 1.179 300 L HN -0.015 nan 8.230 nan 0.000 0.429 301 R N 2.950 123.543 120.500 0.154 0.000 2.892 301 R HA 0.561 4.901 4.340 0.000 0.000 0.265 301 R C -2.597 173.836 176.300 0.221 0.000 1.025 301 R CA -2.459 53.755 56.100 0.189 0.000 0.982 301 R CB 1.150 31.604 30.300 0.257 0.000 1.185 301 R HN 0.202 nan 8.270 nan 0.000 0.484 302 P HA 0.093 nan 4.420 nan 0.000 0.268 302 P C -0.767 176.581 177.300 0.080 0.000 1.204 302 P CA 0.010 63.172 63.100 0.103 0.000 0.768 302 P CB 0.514 32.255 31.700 0.069 0.000 0.842 303 A N 5.371 128.170 122.820 -0.035 0.000 2.401 303 A HA 0.523 4.843 4.320 0.000 0.000 0.259 303 A C -1.932 175.461 177.584 -0.319 0.000 1.103 303 A CA -0.920 50.957 52.037 -0.268 0.000 0.789 303 A CB -0.962 17.907 19.000 -0.219 0.000 1.035 303 A HN 0.408 nan 8.150 nan 0.000 0.491 304 P HA 0.378 nan 4.420 nan 0.000 0.276 304 P C -2.017 175.104 177.300 -0.298 0.000 1.261 304 P CA -1.392 61.487 63.100 -0.368 0.000 0.800 304 P CB -0.107 31.313 31.700 -0.466 0.000 1.066 305 P HA -0.106 nan 4.420 nan 0.000 0.214 305 P C 0.105 177.309 177.300 -0.159 0.000 1.163 305 P CA 1.506 64.522 63.100 -0.140 0.000 0.889 305 P CB -0.113 31.532 31.700 -0.092 0.000 0.790 306 S N -2.315 113.281 115.700 -0.173 0.000 2.158 306 S HA 0.460 4.930 4.470 0.000 0.000 0.160 306 S C -2.832 171.645 174.600 -0.206 0.000 1.693 306 S CA -1.577 56.530 58.200 -0.155 0.000 1.251 306 S CB 0.118 63.264 63.200 -0.089 0.000 1.153 306 S HN -0.088 nan 8.310 nan 0.000 0.439 307 P HA 0.254 nan 4.420 nan 0.000 0.267 307 P C -0.554 176.670 177.300 -0.126 0.000 1.205 307 P CA -0.012 62.796 63.100 -0.485 0.000 0.765 307 P CB 0.436 31.762 31.700 -0.622 0.000 0.828 308 K N 3.148 123.582 120.400 0.057 0.000 2.221 308 K HA 0.353 4.673 4.320 0.000 0.000 0.258 308 K C 1.295 178.038 176.600 0.238 0.000 0.944 308 K CA -0.790 55.579 56.287 0.138 0.000 0.823 308 K CB 1.758 34.330 32.500 0.119 0.000 1.113 308 K HN 0.329 nan 8.250 nan 0.000 0.431 309 I N 1.245 121.922 120.570 0.179 0.000 2.226 309 I HA -0.281 3.889 4.170 0.000 0.000 0.245 309 I C 1.674 177.854 176.117 0.104 0.000 1.100 309 I CA 1.425 62.820 61.300 0.159 0.000 1.374 309 I CB -0.130 37.988 38.000 0.196 0.000 1.057 309 I HN 0.665 nan 8.210 nan 0.000 0.413 310 D N 1.363 121.838 120.400 0.124 0.000 2.384 310 D HA -0.205 4.435 4.640 0.000 0.000 0.222 310 D C 1.560 177.896 176.300 0.061 0.000 0.976 310 D CA 0.832 54.882 54.000 0.083 0.000 0.915 310 D CB -0.243 40.621 40.800 0.106 0.000 0.896 310 D HN 0.399 nan 8.370 nan 0.000 0.523 311 R N -0.790 119.767 120.500 0.096 0.000 2.577 311 R HA 0.330 4.671 4.340 0.000 0.000 0.344 311 R C 0.952 177.229 176.300 -0.038 0.000 1.037 311 R CA 0.331 56.479 56.100 0.081 0.000 1.102 311 R CB 1.026 31.433 30.300 0.178 0.000 1.313 311 R HN 0.252 nan 8.270 nan 0.000 0.561 312 G N 0.075 108.815 108.800 -0.099 0.000 2.195 312 G HA2 -0.227 3.734 3.960 0.000 0.000 0.224 312 G HA3 -0.227 3.734 3.960 0.000 0.000 0.224 312 G C -0.447 174.214 174.900 -0.399 0.000 0.990 312 G CA -0.620 44.307 45.100 -0.288 0.000 0.639 312 G HN 0.284 nan 8.290 nan 0.000 0.514 313 W N 1.409 122.673 121.300 -0.059 0.000 2.497 313 W HA 0.536 5.197 4.660 0.000 0.000 0.354 313 W C 1.361 177.831 176.519 -0.082 0.000 1.111 313 W CA -0.440 56.866 57.345 -0.065 0.000 1.510 313 W CB 0.832 30.264 29.460 -0.047 0.000 1.466 313 W HN -0.013 nan 8.180 nan 0.000 0.409 314 V N 2.838 122.769 119.914 0.029 0.000 2.379 314 V HA -0.172 3.948 4.120 0.000 0.000 0.245 314 V C 1.087 177.158 176.094 -0.039 0.000 1.044 314 V CA 1.423 63.701 62.300 -0.037 0.000 1.036 314 V CB -0.916 30.842 31.823 -0.109 0.000 0.664 314 V HN 0.750 nan 8.190 nan 0.000 0.453 315 C N -2.271 116.990 119.300 -0.065 0.000 3.165 315 C HA 0.589 5.049 4.460 0.000 0.000 0.345 315 C C -1.320 173.527 174.990 -0.239 0.000 1.367 315 C CA -1.591 57.314 59.018 -0.188 0.000 1.205 315 C CB 0.643 28.174 27.740 -0.349 0.000 1.447 315 C HN 0.167 nan 8.230 nan 0.000 0.451 316 L N 1.164 122.206 121.223 -0.302 0.000 2.333 316 L HA 0.625 4.965 4.340 0.000 0.000 0.280 316 L C -1.045 175.624 176.870 -0.335 0.000 1.004 316 L CA -0.229 54.470 54.840 -0.234 0.000 0.820 316 L CB 1.286 43.262 42.059 -0.138 0.000 1.247 316 L HN 0.588 nan 8.230 nan 0.000 0.416 317 F N 2.421 122.353 119.950 -0.030 0.000 2.411 317 F HA 0.342 4.869 4.527 0.000 0.000 0.355 317 F C 0.548 176.314 175.800 -0.057 0.000 1.117 317 F CA -0.487 57.484 58.000 -0.048 0.000 1.139 317 F CB 0.936 39.927 39.000 -0.015 0.000 1.120 317 F HN 0.260 nan 8.300 nan 0.000 0.493 318 K N 5.112 125.550 120.400 0.064 0.000 2.281 318 K HA 0.436 4.756 4.320 0.000 0.000 0.272 318 K C -0.431 176.236 176.600 0.112 0.000 1.048 318 K CA -0.580 55.736 56.287 0.050 0.000 0.898 318 K CB 1.219 33.707 32.500 -0.020 0.000 1.128 318 K HN 0.538 nan 8.250 nan 0.000 0.460 319 M N 1.528 121.187 119.600 0.099 0.000 2.163 319 M HA 0.056 4.536 4.480 0.000 0.000 0.305 319 M C 1.647 177.997 176.300 0.083 0.000 1.166 319 M CA 0.303 55.652 55.300 0.083 0.000 1.132 319 M CB 0.626 33.256 32.600 0.050 0.000 1.413 319 M HN 0.467 nan 8.290 nan 0.000 0.478 320 Q N 0.682 120.523 119.800 0.067 0.000 2.124 320 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 320 Q C 1.146 177.172 176.000 0.044 0.000 0.977 320 Q CA 2.046 57.883 55.803 0.056 0.000 0.850 320 Q CB -0.505 28.257 28.738 0.040 0.000 0.901 320 Q HN 0.892 nan 8.270 nan 0.000 0.429 321 D N -1.072 119.349 120.400 0.036 0.000 2.354 321 D HA -0.084 4.556 4.640 0.000 0.000 0.216 321 D C 1.199 177.517 176.300 0.030 0.000 0.970 321 D CA 1.126 55.143 54.000 0.028 0.000 0.905 321 D CB -0.116 40.697 40.800 0.022 0.000 0.903 321 D HN 0.369 nan 8.370 nan 0.000 0.508 322 G N -0.589 108.236 108.800 0.041 0.000 2.254 322 G HA2 -0.302 3.658 3.960 0.000 0.000 0.225 322 G HA3 -0.302 3.658 3.960 0.000 0.000 0.225 322 G C 0.407 175.330 174.900 0.038 0.000 1.003 322 G CA -0.002 45.122 45.100 0.041 0.000 0.622 322 G HN 0.427 nan 8.290 nan 0.000 0.507 323 K N 1.467 121.889 120.400 0.036 0.000 2.319 323 K HA 0.616 4.936 4.320 0.000 0.000 0.265 323 K C 0.020 176.646 176.600 0.044 0.000 1.000 323 K CA 0.690 56.997 56.287 0.034 0.000 0.943 323 K CB 0.577 33.096 32.500 0.031 0.000 0.950 323 K HN 0.113 nan 8.250 nan 0.000 0.485 324 T N 3.597 118.174 114.554 0.038 0.000 2.841 324 T HA 0.503 4.853 4.350 0.000 0.000 0.285 324 T C -0.935 173.804 174.700 0.064 0.000 0.991 324 T CA -0.640 61.487 62.100 0.044 0.000 0.966 324 T CB 0.451 69.324 68.868 0.008 0.000 0.962 324 T HN 0.304 nan 8.240 nan 0.000 0.438 325 L N 2.641 123.936 121.223 0.120 0.000 2.356 325 L HA 0.665 5.006 4.340 0.000 0.000 0.277 325 L C 0.904 177.903 176.870 0.214 0.000 0.996 325 L CA -0.870 54.067 54.840 0.162 0.000 0.822 325 L CB 1.714 43.876 42.059 0.172 0.000 1.256 325 L HN 0.738 nan 8.230 nan 0.000 0.413 326 G N 2.418 111.356 108.800 0.230 0.000 2.476 326 G HA2 0.471 4.431 3.960 0.000 0.000 0.269 326 G HA3 0.471 4.431 3.960 0.000 0.000 0.269 326 G C -1.152 173.956 174.900 0.345 0.000 1.195 326 G CA -0.399 44.901 45.100 0.334 0.000 0.843 326 G HN 0.389 nan 8.290 nan 0.000 0.545 327 L N 0.823 122.192 121.223 0.244 0.000 2.287 327 L HA 0.686 5.027 4.340 0.000 0.000 0.287 327 L C -0.219 176.603 176.870 -0.080 0.000 1.022 327 L CA -0.881 54.025 54.840 0.110 0.000 0.814 327 L CB 1.516 43.639 42.059 0.108 0.000 1.217 327 L HN 0.406 nan 8.230 nan 0.000 0.420 328 K N 4.950 125.188 120.400 -0.269 0.000 2.345 328 K HA 0.658 4.978 4.320 0.000 0.000 0.255 328 K C -1.158 175.183 176.600 -0.433 0.000 0.934 328 K CA -0.320 55.600 56.287 -0.611 0.000 0.801 328 K CB 1.127 33.046 32.500 -0.968 0.000 1.137 328 K HN 0.635 nan 8.250 nan 0.000 0.424 329 I N 0.000 120.300 120.570 -0.450 0.000 2.984 329 I HA 0.000 4.170 4.170 0.000 0.000 0.288 329 I CA 0.000 61.077 61.300 -0.372 0.000 1.566 329 I CB 0.000 37.718 38.000 -0.471 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494