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 3l27_1_A DATA FIRST_RESID 217 DATA SEQUENCE PDISAKDLRN IMYDHLPGFG TAFHQLVQVI CKLGKDSNSL DIIHAEFQAS DATA SEQUENCE LAEGDSPQCA LIQITKRVPI FQDAAPPVIH IRSRGDIPRA CQKSLAPVPP DATA SEQUENCE SPKIDRGWVC VFQLQDGKTL 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 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P C 0.000 177.304 177.300 0.006 0.000 1.155 217 P CA 0.000 63.103 63.100 0.005 0.000 0.800 217 P CB 0.000 31.702 31.700 0.003 0.000 0.726 218 D N -0.070 120.342 120.400 0.021 0.000 2.315 218 D HA -0.047 4.591 4.640 -0.003 0.000 0.211 218 D C 0.655 176.958 176.300 0.005 0.000 0.977 218 D CA 1.351 55.367 54.000 0.027 0.000 0.894 218 D CB 0.616 41.450 40.800 0.058 0.000 0.910 218 D HN 0.337 nan 8.370 nan 0.000 0.490 219 I N -0.061 120.496 120.570 -0.021 0.000 2.619 219 I HA 0.083 4.251 4.170 -0.003 0.000 0.292 219 I C -0.382 175.689 176.117 -0.077 0.000 1.100 219 I CA -0.613 60.636 61.300 -0.085 0.000 1.043 219 I CB 1.803 39.667 38.000 -0.226 0.000 1.239 219 I HN -0.199 nan 8.210 nan 0.000 0.420 220 S N 5.306 120.958 115.700 -0.079 0.000 2.617 220 S HA 0.464 4.932 4.470 -0.003 0.000 0.269 220 S C 1.177 175.729 174.600 -0.081 0.000 1.292 220 S CA 0.037 58.199 58.200 -0.063 0.000 1.010 220 S CB 1.739 64.910 63.200 -0.049 0.000 0.944 220 S HN 0.819 nan 8.310 nan 0.000 0.536 221 A N 1.708 124.489 122.820 -0.064 0.000 1.908 221 A HA -0.138 4.179 4.320 -0.003 0.000 0.218 221 A C 2.161 179.687 177.584 -0.098 0.000 1.181 221 A CA 1.916 53.909 52.037 -0.073 0.000 0.627 221 A CB -0.967 18.004 19.000 -0.048 0.000 0.818 221 A HN 0.972 nan 8.150 nan 0.000 0.445 222 K N -0.537 119.816 120.400 -0.078 0.000 2.009 222 K HA -0.225 4.092 4.320 -0.003 0.000 0.210 222 K C 1.384 177.919 176.600 -0.108 0.000 1.049 222 K CA 1.869 58.108 56.287 -0.080 0.000 0.929 222 K CB -0.269 32.205 32.500 -0.043 0.000 0.714 222 K HN 0.359 nan 8.250 nan 0.000 0.440 223 D N 0.755 121.093 120.400 -0.102 0.000 2.144 223 D HA -0.155 4.483 4.640 -0.003 0.000 0.199 223 D C 1.827 178.026 176.300 -0.169 0.000 0.984 223 D CA 0.718 54.650 54.000 -0.113 0.000 0.834 223 D CB -0.140 40.597 40.800 -0.104 0.000 0.955 223 D HN 0.166 nan 8.370 nan 0.000 0.465 224 L N 1.090 122.188 121.223 -0.209 0.000 2.072 224 L HA -0.054 4.284 4.340 -0.003 0.000 0.205 224 L C 2.244 178.937 176.870 -0.296 0.000 1.079 224 L CA 1.512 56.194 54.840 -0.263 0.000 0.752 224 L CB -0.491 41.431 42.059 -0.228 0.000 0.906 224 L HN -0.124 nan 8.230 nan 0.000 0.436 225 R N -0.525 119.788 120.500 -0.312 0.000 2.091 225 R HA -0.206 4.132 4.340 -0.003 0.000 0.238 225 R C 1.839 177.772 176.300 -0.612 0.000 1.136 225 R CA 1.920 57.710 56.100 -0.517 0.000 0.959 225 R CB -0.411 29.605 30.300 -0.474 0.000 0.856 225 R HN 0.448 nan 8.270 nan 0.000 0.437 226 N N 0.805 119.320 118.700 -0.309 0.000 2.188 226 N HA -0.103 4.635 4.740 -0.003 0.000 0.184 226 N C 1.913 177.414 175.510 -0.016 0.000 1.018 226 N CA 1.329 54.318 53.050 -0.102 0.000 0.858 226 N CB -0.216 38.260 38.487 -0.019 0.000 0.989 226 N HN 0.301 nan 8.380 nan 0.000 0.426 227 I N 0.877 121.415 120.570 -0.053 0.000 2.163 227 I HA -0.266 3.902 4.170 -0.003 0.000 0.243 227 I C 2.155 178.350 176.117 0.131 0.000 1.085 227 I CA 1.108 62.447 61.300 0.065 0.000 1.347 227 I CB -0.123 37.909 38.000 0.053 0.000 1.044 227 I HN 0.091 nan 8.210 nan 0.000 0.408 228 M N -0.962 118.537 119.600 -0.169 0.000 2.099 228 M HA -0.218 4.260 4.480 -0.003 0.000 0.262 228 M C 2.383 178.779 176.300 0.161 0.000 1.067 228 M CA 1.737 56.901 55.300 -0.227 0.000 1.124 228 M CB -0.562 31.722 32.600 -0.527 0.000 1.353 228 M HN 0.121 nan 8.290 nan 0.000 0.410 229 Y N 1.201 121.503 120.300 0.004 0.000 2.181 229 Y HA -0.281 4.268 4.550 -0.002 0.000 0.284 229 Y C 2.214 178.167 175.900 0.088 0.000 1.179 229 Y CA 1.005 59.138 58.100 0.055 0.000 1.179 229 Y CB -1.430 37.093 38.460 0.105 0.000 0.973 229 Y HN 0.315 nan 8.280 nan 0.000 0.519 230 D N -1.307 119.237 120.400 0.240 0.000 2.265 230 D HA -0.156 4.481 4.640 -0.003 0.000 0.208 230 D C 1.676 177.946 176.300 -0.049 0.000 0.977 230 D CA 1.509 55.549 54.000 0.066 0.000 0.871 230 D CB -0.215 40.565 40.800 -0.033 0.000 0.925 230 D HN 0.515 nan 8.370 nan 0.000 0.485 231 H N -1.057 118.118 119.070 0.175 0.000 2.553 231 H HA 0.280 4.834 4.556 -0.004 0.000 0.276 231 H C 0.508 175.892 175.328 0.094 0.000 0.979 231 H CA -0.131 56.007 56.048 0.150 0.000 1.268 231 H CB 0.481 30.390 29.762 0.246 0.000 1.450 231 H HN -0.019 nan 8.280 nan 0.000 0.527 232 L N 3.830 125.161 121.223 0.180 0.000 2.380 232 L HA 0.186 4.524 4.340 -0.003 0.000 0.273 232 L C -1.947 174.986 176.870 0.105 0.000 1.138 232 L CA -2.027 52.845 54.840 0.054 0.000 0.832 232 L CB 0.606 42.546 42.059 -0.198 0.000 1.124 232 L HN 0.053 nan 8.230 nan 0.000 0.454 233 P HA 0.224 nan 4.420 nan 0.000 0.275 233 P C 0.226 177.653 177.300 0.211 0.000 1.228 233 P CA 0.300 63.472 63.100 0.121 0.000 0.786 233 P CB 1.195 32.931 31.700 0.060 0.000 0.927 234 G N 1.876 110.791 108.800 0.192 0.000 2.693 234 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.226 234 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.226 234 G C -1.023 173.974 174.900 0.162 0.000 1.354 234 G CA -0.171 45.013 45.100 0.141 0.000 0.873 234 G HN 0.679 nan 8.290 nan 0.000 0.562 235 F N -2.899 116.928 119.950 -0.205 0.000 2.591 235 F HA 0.663 5.188 4.527 -0.004 0.000 0.309 235 F C 0.895 176.424 175.800 -0.451 0.000 1.098 235 F CA -0.625 57.072 58.000 -0.507 0.000 0.937 235 F CB 1.455 40.292 39.000 -0.271 0.000 1.250 235 F HN 2.291 nan 8.300 nan 0.000 0.447 236 G N 1.117 109.616 108.800 -0.502 0.000 2.225 236 G HA2 -0.150 3.807 3.960 -0.003 0.000 0.267 236 G HA3 -0.150 3.807 3.960 -0.003 0.000 0.267 236 G C 0.063 174.880 174.900 -0.138 0.000 1.024 236 G CA 0.466 45.438 45.100 -0.214 0.000 0.784 236 G HN 1.368 nan 8.290 nan 0.000 0.507 237 T N -3.700 110.827 114.554 -0.044 0.000 2.824 237 T HA 0.729 5.077 4.350 -0.003 0.000 0.277 237 T C 1.825 176.625 174.700 0.167 0.000 0.975 237 T CA 0.424 62.600 62.100 0.128 0.000 0.966 237 T CB 1.575 70.621 68.868 0.297 0.000 1.054 237 T HN 1.354 nan 8.240 nan 0.000 0.533 238 A N 0.174 123.031 122.820 0.063 0.000 1.978 238 A HA 0.079 4.397 4.320 -0.003 0.000 0.220 238 A C 1.879 179.355 177.584 -0.180 0.000 1.170 238 A CA 1.181 53.158 52.037 -0.101 0.000 0.636 238 A CB -1.182 17.647 19.000 -0.285 0.000 0.810 238 A HN 0.800 nan 8.150 nan 0.000 0.448 239 F N -0.774 119.230 119.950 0.090 0.000 2.259 239 F HA -0.034 4.491 4.527 -0.004 0.000 0.298 239 F C 2.284 178.122 175.800 0.063 0.000 1.088 239 F CA 1.507 59.535 58.000 0.046 0.000 1.358 239 F CB -0.617 38.382 39.000 -0.001 0.000 1.040 239 F HN 0.300 nan 8.300 nan 0.000 0.505 240 H N -0.922 118.292 119.070 0.241 0.000 2.353 240 H HA -0.183 4.371 4.556 -0.004 0.000 0.300 240 H C 2.126 177.592 175.328 0.231 0.000 1.090 240 H CA 1.723 57.915 56.048 0.240 0.000 1.327 240 H CB -0.338 29.451 29.762 0.045 0.000 1.383 240 H HN 0.114 nan 8.280 nan 0.000 0.508 241 Q N 0.567 120.525 119.800 0.262 0.000 2.084 241 Q HA -0.120 4.218 4.340 -0.003 0.000 0.202 241 Q C 2.178 178.244 176.000 0.110 0.000 0.978 241 Q CA 1.082 56.988 55.803 0.171 0.000 0.844 241 Q CB -0.441 28.374 28.738 0.128 0.000 0.898 241 Q HN 0.429 nan 8.270 nan 0.000 0.426 242 L N -0.647 120.613 121.223 0.063 0.000 2.083 242 L HA -0.118 4.220 4.340 -0.003 0.000 0.209 242 L C 2.083 178.987 176.870 0.057 0.000 1.083 242 L CA 1.420 56.274 54.840 0.024 0.000 0.752 242 L CB -0.706 41.336 42.059 -0.029 0.000 0.899 242 L HN 0.157 nan 8.230 nan 0.000 0.433 243 V N -0.363 119.614 119.914 0.105 0.000 2.282 243 V HA -0.385 3.733 4.120 -0.003 0.000 0.249 243 V C 2.570 178.679 176.094 0.025 0.000 1.057 243 V CA 2.227 64.553 62.300 0.042 0.000 1.032 243 V CB -0.660 31.207 31.823 0.072 0.000 0.645 243 V HN 0.589 nan 8.190 nan 0.000 0.447 244 Q N -0.760 119.098 119.800 0.097 0.000 2.084 244 Q HA -0.166 4.172 4.340 -0.003 0.000 0.202 244 Q C 2.316 178.354 176.000 0.063 0.000 0.978 244 Q CA 1.860 57.710 55.803 0.077 0.000 0.844 244 Q CB -0.363 28.453 28.738 0.130 0.000 0.898 244 Q HN 0.559 nan 8.270 nan 0.000 0.426 245 V N 1.093 121.050 119.914 0.072 0.000 2.295 245 V HA -0.280 3.838 4.120 -0.003 0.000 0.246 245 V C 2.160 178.354 176.094 0.167 0.000 1.049 245 V CA 1.702 64.057 62.300 0.092 0.000 1.024 245 V CB -0.510 31.357 31.823 0.073 0.000 0.648 245 V HN 0.352 nan 8.190 nan 0.000 0.447 246 I N -0.532 120.134 120.570 0.160 0.000 2.179 246 I HA -0.288 3.880 4.170 -0.003 0.000 0.242 246 I C 2.569 178.812 176.117 0.209 0.000 1.088 246 I CA 1.711 63.176 61.300 0.275 0.000 1.357 246 I CB -0.466 37.575 38.000 0.069 0.000 1.051 246 I HN 0.365 nan 8.210 nan 0.000 0.409 247 C N 0.441 119.783 119.300 0.070 0.000 2.435 247 C HA -0.146 4.312 4.460 -0.003 0.000 0.279 247 C C 2.814 177.816 174.990 0.019 0.000 1.321 247 C CA 0.894 59.920 59.018 0.014 0.000 1.752 247 C CB -0.848 26.858 27.740 -0.057 0.000 1.959 247 C HN 0.447 nan 8.230 nan 0.000 0.500 248 K N 1.264 121.684 120.400 0.033 0.000 2.001 248 K HA -0.043 4.275 4.320 -0.003 0.000 0.208 248 K C 1.813 178.413 176.600 0.001 0.000 1.048 248 K CA 1.609 57.907 56.287 0.017 0.000 0.932 248 K CB -0.648 31.867 32.500 0.025 0.000 0.715 248 K HN 0.409 nan 8.250 nan 0.000 0.437 249 L N 0.093 121.322 121.223 0.010 0.000 2.083 249 L HA -0.079 4.259 4.340 -0.003 0.000 0.209 249 L C 2.495 179.287 176.870 -0.129 0.000 1.083 249 L CA 1.452 56.238 54.840 -0.090 0.000 0.752 249 L CB -0.871 41.078 42.059 -0.184 0.000 0.899 249 L HN 0.544 nan 8.230 nan 0.000 0.433 250 G N -0.286 108.486 108.800 -0.048 0.000 2.421 250 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.216 250 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.216 250 G C 1.662 176.543 174.900 -0.031 0.000 1.171 250 G CA 0.768 45.852 45.100 -0.027 0.000 0.775 250 G HN 0.257 nan 8.290 nan 0.000 0.543 251 K N 0.175 120.562 120.400 -0.022 0.000 2.032 251 K HA -0.143 4.174 4.320 -0.003 0.000 0.209 251 K C 1.894 178.475 176.600 -0.031 0.000 1.048 251 K CA 1.709 57.982 56.287 -0.024 0.000 0.927 251 K CB -0.139 32.349 32.500 -0.021 0.000 0.712 251 K HN 0.114 nan 8.250 nan 0.000 0.441 252 D N -0.307 120.069 120.400 -0.040 0.000 2.312 252 D HA -0.071 4.567 4.640 -0.003 0.000 0.211 252 D C 1.426 177.694 176.300 -0.053 0.000 0.964 252 D CA 1.083 55.057 54.000 -0.043 0.000 0.877 252 D CB 0.228 41.001 40.800 -0.045 0.000 0.924 252 D HN 0.294 nan 8.370 nan 0.000 0.515 253 S N -0.586 115.072 115.700 -0.070 0.000 2.554 253 S HA 0.049 4.517 4.470 -0.003 0.000 0.226 253 S C 0.663 175.233 174.600 -0.051 0.000 0.980 253 S CA -0.374 57.782 58.200 -0.074 0.000 0.939 253 S CB 0.184 63.311 63.200 -0.121 0.000 0.832 253 S HN -0.019 nan 8.310 nan 0.000 0.486 254 N N 1.015 119.693 118.700 -0.036 0.000 2.740 254 N HA -0.153 4.585 4.740 -0.003 0.000 0.248 254 N C -0.178 175.324 175.510 -0.013 0.000 1.062 254 N CA 0.868 53.906 53.050 -0.020 0.000 0.704 254 N CB -1.737 36.741 38.487 -0.016 0.000 0.968 254 N HN 0.478 nan 8.380 nan 0.000 0.547 255 S N -0.503 115.188 115.700 -0.014 0.000 2.593 255 S HA 0.294 4.762 4.470 -0.003 0.000 0.236 255 S C 1.739 176.361 174.600 0.037 0.000 0.991 255 S CA -0.470 57.734 58.200 0.007 0.000 0.963 255 S CB 0.395 63.589 63.200 -0.010 0.000 0.865 255 S HN 0.342 nan 8.310 nan 0.000 0.488 256 L N 1.123 122.363 121.223 0.027 0.000 2.131 256 L HA -0.120 4.218 4.340 -0.003 0.000 0.210 256 L C 1.888 178.804 176.870 0.076 0.000 1.092 256 L CA 1.042 55.904 54.840 0.036 0.000 0.759 256 L CB -0.382 41.677 42.059 -0.001 0.000 0.903 256 L HN 0.198 nan 8.230 nan 0.000 0.435 257 D N 0.015 120.459 120.400 0.075 0.000 2.123 257 D HA -0.145 4.493 4.640 -0.003 0.000 0.200 257 D C 2.143 178.511 176.300 0.114 0.000 0.976 257 D CA 1.053 55.120 54.000 0.112 0.000 0.831 257 D CB 0.022 40.869 40.800 0.079 0.000 0.974 257 D HN 0.174 nan 8.370 nan 0.000 0.469 258 I N 1.113 121.733 120.570 0.084 0.000 2.179 258 I HA -0.220 3.948 4.170 -0.003 0.000 0.242 258 I C 2.258 178.439 176.117 0.106 0.000 1.088 258 I CA 0.857 62.205 61.300 0.079 0.000 1.357 258 I CB -0.098 37.940 38.000 0.064 0.000 1.051 258 I HN -0.065 nan 8.210 nan 0.000 0.409 259 I N -0.647 120.001 120.570 0.130 0.000 2.163 259 I HA -0.388 3.780 4.170 -0.003 0.000 0.243 259 I C 2.578 178.810 176.117 0.190 0.000 1.085 259 I CA 1.839 63.233 61.300 0.156 0.000 1.347 259 I CB -0.726 37.366 38.000 0.154 0.000 1.044 259 I HN 0.381 nan 8.210 nan 0.000 0.408 260 H N 0.933 120.042 119.070 0.066 0.000 2.321 260 H HA -0.183 4.370 4.556 -0.004 0.000 0.300 260 H C 2.295 177.695 175.328 0.121 0.000 1.087 260 H CA 1.387 57.484 56.048 0.082 0.000 1.319 260 H CB 0.260 30.050 29.762 0.046 0.000 1.379 260 H HN 0.364 nan 8.280 nan 0.000 0.501 261 A N 1.018 123.844 122.820 0.010 0.000 1.902 261 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 261 A C 2.241 179.807 177.584 -0.030 0.000 1.181 261 A CA 1.619 53.607 52.037 -0.082 0.000 0.623 261 A CB -0.409 18.575 19.000 -0.028 0.000 0.818 261 A HN 0.602 nan 8.150 nan 0.000 0.443 262 E N -1.470 118.754 120.200 0.040 0.000 2.072 262 E HA -0.160 4.188 4.350 -0.003 0.000 0.191 262 E C 1.778 178.408 176.600 0.050 0.000 0.985 262 E CA 1.178 57.603 56.400 0.041 0.000 0.801 262 E CB -0.268 29.473 29.700 0.069 0.000 0.750 262 E HN 0.682 nan 8.360 nan 0.000 0.452 263 F N 2.279 122.203 119.950 -0.043 0.000 2.095 263 F HA -0.255 4.270 4.527 -0.003 0.000 0.298 263 F C 2.385 178.120 175.800 -0.109 0.000 1.104 263 F CA 1.490 59.453 58.000 -0.063 0.000 1.232 263 F CB 0.005 38.996 39.000 -0.015 0.000 0.987 263 F HN -0.080 nan 8.300 nan 0.000 0.475 264 Q N 0.511 120.285 119.800 -0.043 0.000 2.096 264 Q HA -0.186 4.152 4.340 -0.003 0.000 0.204 264 Q C 2.534 178.420 176.000 -0.190 0.000 0.982 264 Q CA 1.658 57.365 55.803 -0.160 0.000 0.850 264 Q CB -1.236 27.403 28.738 -0.166 0.000 0.901 264 Q HN 0.552 nan 8.270 nan 0.000 0.422 265 A N 0.568 123.303 122.820 -0.141 0.000 1.898 265 A HA -0.140 4.178 4.320 -0.003 0.000 0.216 265 A C 2.498 179.993 177.584 -0.148 0.000 1.181 265 A CA 1.755 53.722 52.037 -0.117 0.000 0.620 265 A CB -0.548 18.407 19.000 -0.075 0.000 0.819 265 A HN 0.326 nan 8.150 nan 0.000 0.442 266 S N 0.052 115.640 115.700 -0.187 0.000 2.359 266 S HA -0.131 4.337 4.470 -0.003 0.000 0.224 266 S C 1.855 176.293 174.600 -0.270 0.000 1.035 266 S CA 1.553 59.626 58.200 -0.212 0.000 1.018 266 S CB -0.529 62.531 63.200 -0.233 0.000 0.876 266 S HN 0.510 nan 8.310 nan 0.000 0.448 267 L N 1.156 122.135 121.223 -0.408 0.000 2.012 267 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 267 L C 2.824 179.569 176.870 -0.207 0.000 1.073 267 L CA 1.327 55.944 54.840 -0.372 0.000 0.748 267 L CB -0.824 40.920 42.059 -0.525 0.000 0.891 267 L HN 0.337 nan 8.230 nan 0.000 0.431 268 A N -0.002 122.716 122.820 -0.170 0.000 1.978 268 A HA -0.226 4.092 4.320 -0.003 0.000 0.220 268 A C 2.082 179.613 177.584 -0.089 0.000 1.170 268 A CA 1.711 53.686 52.037 -0.105 0.000 0.636 268 A CB -0.451 18.498 19.000 -0.086 0.000 0.810 268 A HN 0.477 nan 8.150 nan 0.000 0.448 269 E N -1.774 118.365 120.200 -0.101 0.000 2.418 269 E HA 0.194 4.542 4.350 -0.003 0.000 0.197 269 E C 1.178 177.731 176.600 -0.079 0.000 1.026 269 E CA 0.454 56.805 56.400 -0.081 0.000 0.862 269 E CB -0.131 29.520 29.700 -0.082 0.000 0.799 269 E HN 0.786 nan 8.360 nan 0.000 0.518 270 G N 1.499 110.242 108.800 -0.094 0.000 2.144 270 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.218 270 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.218 270 G C -0.427 174.417 174.900 -0.095 0.000 0.988 270 G CA -0.115 44.935 45.100 -0.082 0.000 0.659 270 G HN 0.158 nan 8.290 nan 0.000 0.522 271 D N 1.258 121.584 120.400 -0.123 0.000 2.372 271 D HA 0.503 5.141 4.640 -0.003 0.000 0.243 271 D C 1.267 177.477 176.300 -0.151 0.000 1.121 271 D CA 0.679 54.602 54.000 -0.129 0.000 0.898 271 D CB 1.222 41.934 40.800 -0.148 0.000 1.202 271 D HN 0.531 nan 8.370 nan 0.000 0.428 272 S N 1.801 117.421 115.700 -0.133 0.000 2.579 272 S HA 0.136 4.604 4.470 -0.003 0.000 0.275 272 S C -1.679 172.811 174.600 -0.183 0.000 1.345 272 S CA -0.914 57.199 58.200 -0.144 0.000 1.031 272 S CB 1.208 64.322 63.200 -0.143 0.000 0.892 272 S HN 0.278 nan 8.310 nan 0.000 0.529 273 P HA -0.113 nan 4.420 nan 0.000 0.218 273 P C 1.058 178.315 177.300 -0.072 0.000 1.149 273 P CA 1.163 64.194 63.100 -0.115 0.000 0.817 273 P CB 0.014 31.752 31.700 0.062 0.000 0.785 274 Q N -0.435 119.207 119.800 -0.265 0.000 2.050 274 Q HA -0.135 4.203 4.340 -0.003 0.000 0.202 274 Q C 2.545 178.443 176.000 -0.169 0.000 0.980 274 Q CA 1.724 57.219 55.803 -0.513 0.000 0.840 274 Q CB -1.670 26.358 28.738 -1.182 0.000 0.898 274 Q HN 0.282 nan 8.270 nan 0.000 0.424 275 C N 0.298 119.510 119.300 -0.145 0.000 2.422 275 C HA 0.009 4.466 4.460 -0.003 0.000 0.279 275 C C 2.684 177.648 174.990 -0.042 0.000 1.305 275 C CA 0.816 59.793 59.018 -0.068 0.000 1.757 275 C CB -1.158 26.531 27.740 -0.086 0.000 1.962 275 C HN 0.567 nan 8.230 nan 0.000 0.499 276 A N 0.632 123.411 122.820 -0.067 0.000 1.902 276 A HA -0.033 4.285 4.320 -0.003 0.000 0.217 276 A C 2.222 179.863 177.584 0.096 0.000 1.181 276 A CA 1.853 53.864 52.037 -0.043 0.000 0.623 276 A CB -0.691 18.173 19.000 -0.226 0.000 0.818 276 A HN 0.671 nan 8.150 nan 0.000 0.443 277 L N -0.677 120.638 121.223 0.154 0.000 2.056 277 L HA -0.153 4.185 4.340 -0.003 0.000 0.207 277 L C 2.471 179.360 176.870 0.032 0.000 1.078 277 L CA 1.125 56.044 54.840 0.132 0.000 0.749 277 L CB -0.550 41.625 42.059 0.193 0.000 0.901 277 L HN 0.360 nan 8.230 nan 0.000 0.433 278 I N -0.679 119.929 120.570 0.064 0.000 2.163 278 I HA -0.289 3.879 4.170 -0.003 0.000 0.243 278 I C 2.746 178.844 176.117 -0.032 0.000 1.085 278 I CA 1.044 62.353 61.300 0.015 0.000 1.347 278 I CB -0.332 37.701 38.000 0.055 0.000 1.044 278 I HN 0.340 nan 8.210 nan 0.000 0.408 279 Q N 0.479 120.270 119.800 -0.014 0.000 2.096 279 Q HA -0.178 4.160 4.340 -0.003 0.000 0.204 279 Q C 2.331 178.316 176.000 -0.025 0.000 0.982 279 Q CA 1.720 57.513 55.803 -0.017 0.000 0.850 279 Q CB -0.438 28.292 28.738 -0.014 0.000 0.901 279 Q HN 0.560 nan 8.270 nan 0.000 0.422 280 I N 0.839 121.387 120.570 -0.036 0.000 2.163 280 I HA -0.314 3.854 4.170 -0.003 0.000 0.243 280 I C 2.499 178.493 176.117 -0.205 0.000 1.085 280 I CA 1.846 63.109 61.300 -0.061 0.000 1.347 280 I CB -0.550 37.416 38.000 -0.056 0.000 1.044 280 I HN 0.314 nan 8.210 nan 0.000 0.408 281 T N -1.389 112.926 114.554 -0.397 0.000 2.881 281 T HA -0.192 4.156 4.350 -0.003 0.000 0.270 281 T C 1.747 176.394 174.700 -0.088 0.000 1.068 281 T CA 1.165 62.969 62.100 -0.493 0.000 1.131 281 T CB -0.304 68.328 68.868 -0.394 0.000 0.871 281 T HN 0.339 nan 8.240 nan 0.000 0.479 282 K N 0.220 120.597 120.400 -0.037 0.000 2.305 282 K HA 0.189 4.507 4.320 -0.003 0.000 0.199 282 K C 2.517 179.151 176.600 0.056 0.000 1.047 282 K CA 0.481 56.781 56.287 0.022 0.000 0.976 282 K CB 0.152 32.656 32.500 0.007 0.000 0.765 282 K HN 0.359 nan 8.250 nan 0.000 0.474 283 R N 0.035 120.576 120.500 0.068 0.000 2.287 283 R HA 0.147 4.485 4.340 -0.003 0.000 0.197 283 R C 0.101 176.473 176.300 0.122 0.000 0.900 283 R CA -0.039 56.108 56.100 0.078 0.000 1.052 283 R CB 0.776 31.108 30.300 0.054 0.000 1.117 283 R HN -0.135 nan 8.270 nan 0.000 0.568 284 V N 3.613 123.653 119.914 0.209 0.000 2.455 284 V HA 0.091 4.209 4.120 -0.003 0.000 0.273 284 V C -1.597 174.621 176.094 0.207 0.000 1.045 284 V CA -1.169 61.279 62.300 0.246 0.000 0.976 284 V CB 1.466 33.522 31.823 0.389 0.000 0.993 284 V HN -0.004 nan 8.190 nan 0.000 0.475 285 P HA -0.191 nan 4.420 nan 0.000 0.217 285 P C 1.733 179.013 177.300 -0.033 0.000 1.151 285 P CA 1.011 64.131 63.100 0.033 0.000 0.849 285 P CB 0.168 31.873 31.700 0.008 0.000 0.787 286 I N -1.720 118.752 120.570 -0.164 0.000 2.423 286 I HA -0.206 3.962 4.170 -0.003 0.000 0.254 286 I C 1.492 177.375 176.117 -0.390 0.000 1.151 286 I CA 1.383 62.482 61.300 -0.336 0.000 1.421 286 I CB -0.758 36.940 38.000 -0.503 0.000 1.079 286 I HN -0.170 nan 8.210 nan 0.000 0.431 287 F N 0.127 120.086 119.950 0.015 0.000 2.558 287 F HA 0.088 4.616 4.527 0.001 0.000 0.298 287 F C 1.390 177.201 175.800 0.019 0.000 1.119 287 F CA 0.061 58.072 58.000 0.018 0.000 1.451 287 F CB -0.964 38.049 39.000 0.022 0.000 1.091 287 F HN 0.004 nan 8.300 nan 0.000 0.563 288 Q N 1.134 121.013 119.800 0.131 0.000 2.247 288 Q HA -0.044 4.293 4.340 -0.003 0.000 0.288 288 Q C 0.516 176.552 176.000 0.060 0.000 1.079 288 Q CA 0.831 56.686 55.803 0.088 0.000 0.932 288 Q CB 0.077 28.849 28.738 0.056 0.000 1.133 288 Q HN 0.284 nan 8.270 nan 0.000 0.377 289 D N 0.498 120.936 120.400 0.064 0.000 3.077 289 D HA -0.228 4.410 4.640 -0.003 0.000 0.217 289 D C -0.850 175.478 176.300 0.046 0.000 1.162 289 D CA 0.868 54.896 54.000 0.047 0.000 0.943 289 D CB -0.408 40.408 40.800 0.026 0.000 1.122 289 D HN 0.682 nan 8.370 nan 0.000 0.413 290 A N -0.147 122.716 122.820 0.071 0.000 2.409 290 A HA 0.649 4.967 4.320 -0.003 0.000 0.267 290 A C 0.747 178.376 177.584 0.076 0.000 1.127 290 A CA 0.291 52.368 52.037 0.066 0.000 0.795 290 A CB 0.746 19.800 19.000 0.091 0.000 1.061 290 A HN 0.670 nan 8.150 nan 0.000 0.502 291 A N 4.713 127.557 122.820 0.040 0.000 2.340 291 A HA 0.664 4.982 4.320 -0.003 0.000 0.268 291 A C -2.138 175.466 177.584 0.034 0.000 1.100 291 A CA -1.543 50.509 52.037 0.024 0.000 0.803 291 A CB -0.206 18.787 19.000 -0.012 0.000 1.043 291 A HN 0.700 nan 8.150 nan 0.000 0.488 292 P HA 0.193 nan 4.420 nan 0.000 0.268 292 P C -2.613 174.669 177.300 -0.030 0.000 1.205 292 P CA -0.836 62.276 63.100 0.019 0.000 0.771 292 P CB -0.142 31.575 31.700 0.029 0.000 0.858 293 P HA 0.069 nan 4.420 nan 0.000 0.271 293 P C -0.434 176.796 177.300 -0.116 0.000 1.218 293 P CA -0.003 63.064 63.100 -0.056 0.000 0.780 293 P CB 0.521 32.198 31.700 -0.037 0.000 0.901 294 V N 4.292 124.140 119.914 -0.111 0.000 2.432 294 V HA 0.249 4.367 4.120 -0.003 0.000 0.275 294 V C 0.667 176.654 176.094 -0.180 0.000 1.043 294 V CA -0.351 61.837 62.300 -0.187 0.000 0.925 294 V CB 0.599 32.305 31.823 -0.195 0.000 0.985 294 V HN 0.359 nan 8.190 nan 0.000 0.466 295 I N 5.024 125.455 120.570 -0.232 0.000 2.355 295 I HA 0.361 4.529 4.170 -0.003 0.000 0.288 295 I C -0.004 176.092 176.117 -0.035 0.000 0.999 295 I CA -0.514 60.734 61.300 -0.087 0.000 1.163 295 I CB 0.767 38.720 38.000 -0.079 0.000 1.316 295 I HN 0.552 nan 8.210 nan 0.000 0.454 296 H N 7.436 126.554 119.070 0.081 0.000 2.690 296 H HA 0.492 5.046 4.556 -0.004 0.000 0.314 296 H C -0.173 175.219 175.328 0.106 0.000 1.069 296 H CA 0.079 56.179 56.048 0.086 0.000 1.436 296 H CB 1.430 31.222 29.762 0.050 0.000 1.462 296 H HN 0.557 nan 8.280 nan 0.000 0.511 297 I N -0.487 120.207 120.570 0.207 0.000 3.145 297 I HA 0.470 4.638 4.170 -0.003 0.000 0.313 297 I C 0.337 176.514 176.117 0.100 0.000 1.122 297 I CA -1.264 60.120 61.300 0.141 0.000 0.987 297 I CB 2.174 40.245 38.000 0.118 0.000 1.236 297 I HN 0.167 nan 8.210 nan 0.000 0.453 298 R N 1.461 121.997 120.500 0.060 0.000 2.057 298 R HA 0.224 4.562 4.340 -0.003 0.000 0.224 298 R C 0.699 177.013 176.300 0.024 0.000 1.136 298 R CA 1.360 57.484 56.100 0.041 0.000 0.968 298 R CB -0.340 29.977 30.300 0.028 0.000 0.863 298 R HN 0.890 nan 8.270 nan 0.000 0.433 299 S N -1.633 114.069 115.700 0.004 0.000 2.685 299 S HA 0.356 4.824 4.470 -0.003 0.000 0.282 299 S C 0.480 175.053 174.600 -0.045 0.000 1.159 299 S CA -0.941 57.252 58.200 -0.012 0.000 0.833 299 S CB 1.955 65.149 63.200 -0.011 0.000 1.151 299 S HN 0.115 nan 8.310 nan 0.000 0.485 300 R N 0.274 120.742 120.500 -0.053 0.000 2.117 300 R HA -0.094 4.244 4.340 -0.003 0.000 0.243 300 R C 2.174 178.406 176.300 -0.114 0.000 1.143 300 R CA 2.040 58.084 56.100 -0.092 0.000 0.968 300 R CB -1.356 28.906 30.300 -0.064 0.000 0.863 300 R HN 0.912 nan 8.270 nan 0.000 0.444 301 G N 0.384 109.141 108.800 -0.073 0.000 2.532 301 G HA2 -0.275 3.682 3.960 -0.003 0.000 0.222 301 G HA3 -0.275 3.682 3.960 -0.003 0.000 0.222 301 G C 0.743 175.597 174.900 -0.076 0.000 1.102 301 G CA 1.215 46.277 45.100 -0.064 0.000 0.742 301 G HN 0.374 nan 8.290 nan 0.000 0.577 302 D N -0.012 120.333 120.400 -0.091 0.000 2.347 302 D HA 0.068 4.706 4.640 -0.003 0.000 0.215 302 D C 1.108 177.307 176.300 -0.167 0.000 0.976 302 D CA 0.020 53.969 54.000 -0.085 0.000 0.884 302 D CB 0.102 40.874 40.800 -0.046 0.000 0.915 302 D HN 0.317 nan 8.370 nan 0.000 0.526 303 I N 2.074 122.468 120.570 -0.293 0.000 2.416 303 I HA 0.125 4.293 4.170 -0.003 0.000 0.288 303 I C -2.045 173.945 176.117 -0.211 0.000 1.051 303 I CA -1.942 59.093 61.300 -0.442 0.000 1.375 303 I CB 0.744 38.349 38.000 -0.658 0.000 1.407 303 I HN -0.303 nan 8.210 nan 0.000 0.516 304 P HA -0.020 nan 4.420 nan 0.000 0.264 304 P C 0.629 177.878 177.300 -0.084 0.000 1.183 304 P CA -0.118 62.944 63.100 -0.062 0.000 0.763 304 P CB 0.509 32.193 31.700 -0.027 0.000 0.807 305 R N 3.702 124.163 120.500 -0.066 0.000 2.113 305 R HA -0.239 4.099 4.340 -0.003 0.000 0.244 305 R C 1.694 177.929 176.300 -0.109 0.000 1.142 305 R CA 2.306 58.359 56.100 -0.077 0.000 0.953 305 R CB -0.884 29.386 30.300 -0.050 0.000 0.860 305 R HN 0.556 nan 8.270 nan 0.000 0.438 306 A N -0.461 122.260 122.820 -0.166 0.000 2.172 306 A HA -0.106 4.212 4.320 -0.003 0.000 0.216 306 A C 2.217 179.754 177.584 -0.079 0.000 1.154 306 A CA 1.187 53.128 52.037 -0.161 0.000 0.701 306 A CB -0.434 18.410 19.000 -0.260 0.000 0.789 306 A HN 0.548 nan 8.150 nan 0.000 0.465 307 C N -0.651 118.613 119.300 -0.060 0.000 2.563 307 C HA 0.049 4.507 4.460 -0.003 0.000 0.268 307 C C 2.512 177.485 174.990 -0.028 0.000 1.365 307 C CA 0.243 59.251 59.018 -0.017 0.000 1.754 307 C CB -0.716 27.040 27.740 0.025 0.000 1.932 307 C HN 0.608 nan 8.230 nan 0.000 0.536 308 Q N 1.038 120.803 119.800 -0.058 0.000 2.224 308 Q HA -0.149 4.189 4.340 -0.003 0.000 0.203 308 Q C 1.810 177.793 176.000 -0.029 0.000 0.970 308 Q CA 1.121 56.890 55.803 -0.057 0.000 0.865 308 Q CB -0.199 28.501 28.738 -0.064 0.000 0.922 308 Q HN 0.475 nan 8.270 nan 0.000 0.445 309 K N 0.249 120.633 120.400 -0.026 0.000 2.487 309 K HA 0.086 4.404 4.320 -0.003 0.000 0.192 309 K C 0.716 177.310 176.600 -0.010 0.000 1.027 309 K CA 0.201 56.478 56.287 -0.017 0.000 1.054 309 K CB 0.396 32.884 32.500 -0.020 0.000 0.824 309 K HN -0.102 nan 8.250 nan 0.000 0.510 310 S N 0.042 115.738 115.700 -0.006 0.000 2.601 310 S HA 0.311 4.779 4.470 -0.003 0.000 0.244 310 S C -0.301 174.313 174.600 0.022 0.000 1.001 310 S CA -0.467 57.725 58.200 -0.012 0.000 0.984 310 S CB 0.136 63.314 63.200 -0.035 0.000 0.842 310 S HN 0.090 nan 8.310 nan 0.000 0.474 311 L N 1.991 123.243 121.223 0.049 0.000 2.325 311 L HA 0.820 5.158 4.340 -0.003 0.000 0.279 311 L C 0.111 177.050 176.870 0.114 0.000 1.054 311 L CA -0.526 54.379 54.840 0.107 0.000 0.804 311 L CB 1.351 43.466 42.059 0.093 0.000 1.200 311 L HN 0.187 nan 8.230 nan 0.000 0.436 312 A N 3.776 126.716 122.820 0.200 0.000 2.566 312 A HA 0.861 5.179 4.320 -0.003 0.000 0.292 312 A C -2.783 174.949 177.584 0.246 0.000 1.112 312 A CA -1.571 50.600 52.037 0.224 0.000 0.707 312 A CB 1.549 20.707 19.000 0.264 0.000 1.302 312 A HN 0.422 nan 8.150 nan 0.000 0.409 313 P HA 0.288 nan 4.420 nan 0.000 0.268 313 P C -0.630 176.673 177.300 0.006 0.000 1.205 313 P CA -0.020 63.130 63.100 0.083 0.000 0.771 313 P CB 0.576 32.313 31.700 0.062 0.000 0.858 314 V N 5.774 125.600 119.914 -0.146 0.000 2.461 314 V HA 0.262 4.380 4.120 -0.003 0.000 0.275 314 V C -1.336 174.533 176.094 -0.375 0.000 1.047 314 V CA -1.162 60.874 62.300 -0.439 0.000 0.955 314 V CB 0.406 32.024 31.823 -0.342 0.000 0.988 314 V HN 0.644 nan 8.190 nan 0.000 0.471 315 P HA 0.389 nan 4.420 nan 0.000 0.279 315 P C -2.180 174.971 177.300 -0.248 0.000 1.276 315 P CA -1.661 61.280 63.100 -0.266 0.000 0.801 315 P CB 0.297 31.886 31.700 -0.186 0.000 1.127 316 P HA -0.105 nan 4.420 nan 0.000 0.215 316 P C 0.321 177.541 177.300 -0.133 0.000 1.163 316 P CA 1.598 64.628 63.100 -0.116 0.000 0.894 316 P CB -0.073 31.586 31.700 -0.068 0.000 0.791 317 S N -0.331 115.291 115.700 -0.129 0.000 2.060 317 S HA 0.278 4.746 4.470 -0.003 0.000 0.156 317 S C -2.480 172.044 174.600 -0.127 0.000 1.690 317 S CA -0.953 57.184 58.200 -0.104 0.000 1.238 317 S CB 0.543 63.714 63.200 -0.049 0.000 1.150 317 S HN 0.103 nan 8.310 nan 0.000 0.437 318 P HA 0.366 nan 4.420 nan 0.000 0.275 318 P C -0.842 176.443 177.300 -0.025 0.000 1.228 318 P CA -0.469 62.436 63.100 -0.325 0.000 0.786 318 P CB 0.743 32.022 31.700 -0.701 0.000 0.927 319 K N 2.201 122.715 120.400 0.191 0.000 2.371 319 K HA 0.354 4.672 4.320 -0.003 0.000 0.251 319 K C 1.430 178.173 176.600 0.238 0.000 0.934 319 K CA -0.971 55.425 56.287 0.182 0.000 0.798 319 K CB 2.121 34.708 32.500 0.145 0.000 1.204 319 K HN 0.324 nan 8.250 nan 0.000 0.427 320 I N 0.942 121.615 120.570 0.172 0.000 2.163 320 I HA -0.338 3.830 4.170 -0.003 0.000 0.243 320 I C 1.468 177.629 176.117 0.072 0.000 1.085 320 I CA 1.813 63.192 61.300 0.132 0.000 1.347 320 I CB -0.178 37.919 38.000 0.162 0.000 1.044 320 I HN 0.656 nan 8.210 nan 0.000 0.408 321 D N 0.417 120.870 120.400 0.088 0.000 2.378 321 D HA -0.131 4.507 4.640 -0.003 0.000 0.227 321 D C 1.610 177.929 176.300 0.031 0.000 1.012 321 D CA 0.528 54.553 54.000 0.042 0.000 0.905 321 D CB -0.232 40.610 40.800 0.070 0.000 0.895 321 D HN 0.237 nan 8.370 nan 0.000 0.532 322 R N -0.433 120.100 120.500 0.056 0.000 2.468 322 R HA 0.351 4.689 4.340 -0.003 0.000 0.280 322 R C 1.172 177.396 176.300 -0.126 0.000 0.963 322 R CA 0.419 56.533 56.100 0.023 0.000 1.083 322 R CB 0.537 30.914 30.300 0.129 0.000 1.200 322 R HN 0.316 nan 8.270 nan 0.000 0.541 323 G N 0.587 109.308 108.800 -0.132 0.000 2.157 323 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.239 323 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.239 323 G C -0.520 174.166 174.900 -0.356 0.000 0.982 323 G CA -0.389 44.553 45.100 -0.264 0.000 0.650 323 G HN 0.322 nan 8.290 nan 0.000 0.527 324 W N 0.788 122.057 121.300 -0.051 0.000 2.422 324 W HA 0.548 5.205 4.660 -0.004 0.000 0.349 324 W C 1.336 177.810 176.519 -0.076 0.000 1.062 324 W CA -0.685 56.624 57.345 -0.059 0.000 1.497 324 W CB 0.936 30.370 29.460 -0.044 0.000 1.407 324 W HN -0.023 nan 8.180 nan 0.000 0.393 325 V N 2.809 122.760 119.914 0.062 0.000 2.307 325 V HA -0.191 3.927 4.120 -0.003 0.000 0.245 325 V C 1.080 177.161 176.094 -0.020 0.000 1.045 325 V CA 1.503 63.794 62.300 -0.015 0.000 1.024 325 V CB -0.753 31.016 31.823 -0.089 0.000 0.651 325 V HN 0.742 nan 8.190 nan 0.000 0.449 326 C N -3.204 116.060 119.300 -0.059 0.000 3.295 326 C HA 0.756 5.214 4.460 -0.003 0.000 0.341 326 C C -0.989 173.858 174.990 -0.238 0.000 1.418 326 C CA -1.012 57.889 59.018 -0.195 0.000 1.240 326 C CB 1.241 28.758 27.740 -0.372 0.000 1.562 326 C HN -0.066 nan 8.230 nan 0.000 0.457 327 V N 1.441 121.167 119.914 -0.314 0.000 2.444 327 V HA 0.514 4.632 4.120 -0.003 0.000 0.294 327 V C -0.767 175.118 176.094 -0.348 0.000 1.022 327 V CA -0.021 62.134 62.300 -0.241 0.000 0.850 327 V CB 1.351 33.075 31.823 -0.165 0.000 0.992 327 V HN 0.746 nan 8.190 nan 0.000 0.426 328 F N 3.331 123.256 119.950 -0.041 0.000 2.420 328 F HA 0.495 5.021 4.527 -0.002 0.000 0.352 328 F C 0.492 176.236 175.800 -0.093 0.000 1.108 328 F CA -0.035 57.929 58.000 -0.061 0.000 1.162 328 F CB 1.131 40.120 39.000 -0.020 0.000 1.118 328 F HN 0.426 nan 8.300 nan 0.000 0.510 329 Q N 4.039 123.846 119.800 0.012 0.000 2.341 329 Q HA 0.424 4.762 4.340 -0.003 0.000 0.268 329 Q C -1.198 174.841 176.000 0.066 0.000 1.013 329 Q CA -0.970 54.809 55.803 -0.041 0.000 0.798 329 Q CB 1.119 29.704 28.738 -0.255 0.000 1.253 329 Q HN 0.532 nan 8.270 nan 0.000 0.457 330 L N 2.605 123.876 121.223 0.080 0.000 2.475 330 L HA 0.071 4.409 4.340 -0.003 0.000 0.250 330 L C 1.418 178.350 176.870 0.103 0.000 1.224 330 L CA 0.567 55.457 54.840 0.084 0.000 0.821 330 L CB 0.353 42.443 42.059 0.051 0.000 1.141 330 L HN 0.753 nan 8.230 nan 0.000 0.494 331 Q N 0.553 120.402 119.800 0.082 0.000 2.119 331 Q HA -0.178 4.160 4.340 -0.003 0.000 0.201 331 Q C 1.275 177.309 176.000 0.056 0.000 0.972 331 Q CA 1.760 57.607 55.803 0.072 0.000 0.847 331 Q CB -0.182 28.585 28.738 0.048 0.000 0.903 331 Q HN 0.769 nan 8.270 nan 0.000 0.433 332 D N -2.297 118.129 120.400 0.044 0.000 2.350 332 D HA 0.032 4.670 4.640 -0.003 0.000 0.216 332 D C 1.168 177.489 176.300 0.035 0.000 0.968 332 D CA 1.064 55.083 54.000 0.032 0.000 0.894 332 D CB -0.221 40.593 40.800 0.023 0.000 0.909 332 D HN 0.374 nan 8.370 nan 0.000 0.520 333 G N -0.446 108.384 108.800 0.049 0.000 2.259 333 G HA2 -0.270 3.687 3.960 -0.003 0.000 0.217 333 G HA3 -0.270 3.687 3.960 -0.003 0.000 0.217 333 G C 0.204 175.125 174.900 0.034 0.000 1.001 333 G CA -0.119 45.009 45.100 0.048 0.000 0.627 333 G HN 0.442 nan 8.290 nan 0.000 0.501 334 K N 1.689 122.107 120.400 0.030 0.000 2.469 334 K HA 0.442 4.760 4.320 -0.003 0.000 0.274 334 K C 0.525 177.141 176.600 0.026 0.000 0.983 334 K CA 1.163 57.464 56.287 0.023 0.000 0.974 334 K CB 0.441 32.955 32.500 0.023 0.000 0.913 334 K HN 0.482 nan 8.250 nan 0.000 0.493 335 T N -0.400 114.165 114.554 0.018 0.000 2.900 335 T HA 0.639 4.987 4.350 -0.003 0.000 0.295 335 T C -0.641 174.085 174.700 0.044 0.000 1.044 335 T CA -1.055 61.057 62.100 0.019 0.000 0.995 335 T CB 0.844 69.696 68.868 -0.027 0.000 1.072 335 T HN 0.336 nan 8.240 nan 0.000 0.473 336 L N 1.726 123.009 121.223 0.101 0.000 2.410 336 L HA 0.730 5.068 4.340 -0.003 0.000 0.270 336 L C 0.571 177.561 176.870 0.200 0.000 0.983 336 L CA -1.023 53.904 54.840 0.146 0.000 0.822 336 L CB 2.340 44.498 42.059 0.165 0.000 1.285 336 L HN 1.037 nan 8.230 nan 0.000 0.409 337 G N 2.139 111.072 108.800 0.222 0.000 2.377 337 G HA2 0.522 4.480 3.960 -0.003 0.000 0.299 337 G HA3 0.522 4.480 3.960 -0.003 0.000 0.299 337 G C -1.210 173.927 174.900 0.396 0.000 1.150 337 G CA -0.458 44.838 45.100 0.326 0.000 0.847 337 G HN 0.371 nan 8.290 nan 0.000 0.501 338 L N 1.467 122.862 121.223 0.288 0.000 2.260 338 L HA 0.661 4.999 4.340 -0.003 0.000 0.289 338 L C -0.077 176.817 176.870 0.041 0.000 1.057 338 L CA -0.800 54.147 54.840 0.178 0.000 0.811 338 L CB 1.063 43.206 42.059 0.139 0.000 1.184 338 L HN 0.385 nan 8.230 nan 0.000 0.429 339 K N 5.793 126.126 120.400 -0.113 0.000 2.345 339 K HA 0.720 5.038 4.320 -0.003 0.000 0.255 339 K C -0.901 175.497 176.600 -0.336 0.000 0.934 339 K CA -0.570 55.474 56.287 -0.405 0.000 0.801 339 K CB 1.105 33.253 32.500 -0.587 0.000 1.137 339 K HN 0.633 nan 8.250 nan 0.000 0.424 340 I N 0.000 120.340 120.570 -0.383 0.000 2.984 340 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 340 I CA 0.000 61.124 61.300 -0.294 0.000 1.566 340 I CB 0.000 37.776 38.000 -0.374 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494