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 2i15_1_B DATA FIRST_RESID 201 DATA SEQUENCE MKPQLLALKQ FVQTEFEKVD FETFRQNFNR CLEREQSTLL IYEDDDYDDQ DATA SEQUENCE SFFLKPMLSD AFFISSEVVK QLDLXXXXXX XPKGDVKSCC QSFYEALTLF DATA SEQUENCE ISALAITKGV DVGRYHQQLG KRFGVLTVY 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.304 176.300 0.006 0.000 1.140 201 M CA 0.000 55.303 55.300 0.005 0.000 0.988 201 M CB 0.000 32.603 32.600 0.005 0.000 1.302 202 K N 5.220 125.624 120.400 0.006 0.000 2.476 202 K HA -0.015 4.245 4.320 -0.100 0.000 0.273 202 K C -2.143 174.462 176.600 0.009 0.000 1.056 202 K CA 0.138 56.430 56.287 0.007 0.000 1.150 202 K CB 0.017 32.522 32.500 0.008 0.000 0.838 202 K HN 0.325 nan 8.250 nan 0.000 0.486 203 P HA -0.205 nan 4.420 nan 0.000 0.218 203 P C 1.026 178.333 177.300 0.011 0.000 1.149 203 P CA 0.885 63.991 63.100 0.009 0.000 0.817 203 P CB 0.225 31.929 31.700 0.006 0.000 0.785 204 Q N -0.589 119.217 119.800 0.009 0.000 2.119 204 Q HA -0.141 4.139 4.340 -0.100 0.000 0.201 204 Q C 2.014 178.026 176.000 0.019 0.000 0.972 204 Q CA 1.024 56.833 55.803 0.010 0.000 0.847 204 Q CB -0.576 28.166 28.738 0.007 0.000 0.903 204 Q HN 0.179 nan 8.270 nan 0.000 0.433 205 L N 0.517 121.752 121.223 0.019 0.000 2.017 205 L HA -0.188 4.092 4.340 -0.100 0.000 0.208 205 L C 2.416 179.304 176.870 0.031 0.000 1.073 205 L CA 1.238 56.093 54.840 0.025 0.000 0.745 205 L CB -0.472 41.598 42.059 0.018 0.000 0.894 205 L HN 0.411 nan 8.230 nan 0.000 0.432 206 L N 0.330 121.568 121.223 0.025 0.000 2.042 206 L HA -0.186 4.094 4.340 -0.100 0.000 0.210 206 L C 2.583 179.479 176.870 0.042 0.000 1.076 206 L CA 2.076 56.933 54.840 0.028 0.000 0.749 206 L CB -0.635 41.436 42.059 0.021 0.000 0.893 206 L HN 0.244 nan 8.230 nan 0.000 0.432 207 A N -0.671 122.174 122.820 0.041 0.000 1.898 207 A HA -0.178 4.082 4.320 -0.100 0.000 0.216 207 A C 2.353 179.994 177.584 0.095 0.000 1.181 207 A CA 1.823 53.892 52.037 0.054 0.000 0.620 207 A CB -0.941 18.074 19.000 0.025 0.000 0.819 207 A HN 0.518 nan 8.150 nan 0.000 0.442 208 L N -0.506 120.767 121.223 0.083 0.000 2.046 208 L HA -0.211 4.069 4.340 -0.100 0.000 0.208 208 L C 2.619 179.578 176.870 0.147 0.000 1.077 208 L CA 2.367 57.282 54.840 0.124 0.000 0.747 208 L CB -0.317 41.792 42.059 0.083 0.000 0.896 208 L HN 0.564 nan 8.230 nan 0.000 0.432 209 K N -0.544 119.910 120.400 0.089 0.000 2.031 209 K HA -0.275 3.985 4.320 -0.100 0.000 0.205 209 K C 2.113 178.753 176.600 0.066 0.000 1.049 209 K CA 1.496 57.819 56.287 0.060 0.000 0.939 209 K CB -0.065 32.453 32.500 0.031 0.000 0.717 209 K HN 0.158 nan 8.250 nan 0.000 0.438 210 Q N 0.398 120.247 119.800 0.082 0.000 2.096 210 Q HA -0.223 4.057 4.340 -0.100 0.000 0.208 210 Q C 1.799 177.872 176.000 0.123 0.000 0.993 210 Q CA 2.170 58.024 55.803 0.085 0.000 0.862 210 Q CB -0.550 28.241 28.738 0.089 0.000 0.915 210 Q HN 0.423 nan 8.270 nan 0.000 0.416 211 F N -0.034 119.925 119.950 0.015 0.000 2.051 211 F HA -0.183 4.284 4.527 -0.100 0.000 0.296 211 F C 2.121 177.939 175.800 0.029 0.000 1.122 211 F CA 1.814 59.826 58.000 0.020 0.000 1.201 211 F CB -0.952 38.060 39.000 0.020 0.000 0.978 211 F HN 0.082 nan 8.300 nan 0.000 0.472 212 V N -0.249 119.547 119.914 -0.198 0.000 2.626 212 V HA -0.240 3.820 4.120 -0.100 0.000 0.252 212 V C 2.156 178.153 176.094 -0.163 0.000 1.067 212 V CA 2.191 64.319 62.300 -0.285 0.000 1.081 212 V CB -1.006 30.762 31.823 -0.092 0.000 0.686 212 V HN 0.650 nan 8.190 nan 0.000 0.468 213 Q N 0.099 119.854 119.800 -0.075 0.000 2.079 213 Q HA -0.168 4.112 4.340 -0.100 0.000 0.200 213 Q C 2.307 178.316 176.000 0.015 0.000 0.974 213 Q CA 2.410 58.207 55.803 -0.010 0.000 0.840 213 Q CB -0.194 28.545 28.738 0.002 0.000 0.898 213 Q HN 0.726 nan 8.270 nan 0.000 0.430 214 T N 0.463 114.992 114.554 -0.042 0.000 2.770 214 T HA -0.141 4.149 4.350 -0.100 0.000 0.263 214 T C 1.523 176.153 174.700 -0.116 0.000 1.039 214 T CA 1.435 63.504 62.100 -0.051 0.000 1.142 214 T CB -0.176 68.686 68.868 -0.010 0.000 0.868 214 T HN 0.310 nan 8.240 nan 0.000 0.435 215 E N 0.462 120.521 120.200 -0.234 0.000 2.160 215 E HA -0.120 4.170 4.350 -0.100 0.000 0.195 215 E C 1.624 178.114 176.600 -0.183 0.000 0.991 215 E CA 0.913 57.150 56.400 -0.272 0.000 0.810 215 E CB -0.323 29.059 29.700 -0.530 0.000 0.742 215 E HN 0.523 nan 8.360 nan 0.000 0.466 216 F N 1.137 120.908 119.950 -0.298 0.000 2.206 216 F HA 0.016 4.479 4.527 -0.106 0.000 0.298 216 F C 1.671 177.320 175.800 -0.251 0.000 1.090 216 F CA 1.316 59.100 58.000 -0.360 0.000 1.323 216 F CB 0.014 38.779 39.000 -0.391 0.000 1.028 216 F HN 0.003 nan 8.300 nan 0.000 0.492 217 E N 0.495 120.486 120.200 -0.348 0.000 2.208 217 E HA -0.175 4.115 4.350 -0.100 0.000 0.193 217 E C 1.377 177.793 176.600 -0.306 0.000 0.988 217 E CA 1.187 57.364 56.400 -0.371 0.000 0.828 217 E CB -0.192 29.426 29.700 -0.136 0.000 0.763 217 E HN 0.541 nan 8.360 nan 0.000 0.478 218 K N 0.407 120.669 120.400 -0.231 0.000 2.397 218 K HA 0.247 4.507 4.320 -0.100 0.000 0.202 218 K C 0.162 176.673 176.600 -0.148 0.000 1.022 218 K CA -0.153 56.041 56.287 -0.155 0.000 1.141 218 K CB 0.906 33.351 32.500 -0.092 0.000 0.857 218 K HN -0.140 nan 8.250 nan 0.000 0.514 219 V N 1.568 121.350 119.914 -0.220 0.000 2.732 219 V HA 0.126 4.186 4.120 -0.100 0.000 0.310 219 V C -1.038 174.984 176.094 -0.119 0.000 1.053 219 V CA -0.828 61.388 62.300 -0.140 0.000 0.957 219 V CB 1.693 33.441 31.823 -0.124 0.000 1.018 219 V HN 0.361 nan 8.190 nan 0.000 0.452 220 D N 3.408 123.790 120.400 -0.030 0.000 2.368 220 D HA -0.021 4.559 4.640 -0.100 0.000 0.268 220 D C 0.771 177.102 176.300 0.053 0.000 1.298 220 D CA 0.333 54.340 54.000 0.012 0.000 0.938 220 D CB 0.223 41.037 40.800 0.024 0.000 1.101 220 D HN 0.437 nan 8.370 nan 0.000 0.509 221 F N 3.845 123.756 119.950 -0.066 0.000 2.043 221 F HA -0.244 4.230 4.527 -0.089 0.000 0.297 221 F C 1.978 177.872 175.800 0.157 0.000 1.118 221 F CA 1.790 59.797 58.000 0.013 0.000 1.202 221 F CB -0.139 38.839 39.000 -0.038 0.000 0.965 221 F HN 0.428 nan 8.300 nan 0.000 0.482 222 E N -0.317 119.872 120.200 -0.019 0.000 2.118 222 E HA -0.152 4.137 4.350 -0.100 0.000 0.195 222 E C 2.200 178.724 176.600 -0.126 0.000 0.992 222 E CA 1.934 58.276 56.400 -0.096 0.000 0.804 222 E CB -0.621 29.131 29.700 0.086 0.000 0.741 222 E HN 0.446 nan 8.360 nan 0.000 0.458 223 T N -0.188 114.336 114.554 -0.050 0.000 2.857 223 T HA -0.066 4.224 4.350 -0.100 0.000 0.266 223 T C 1.452 176.123 174.700 -0.047 0.000 1.048 223 T CA 0.905 62.986 62.100 -0.032 0.000 1.139 223 T CB -0.382 68.492 68.868 0.010 0.000 0.874 223 T HN 0.227 nan 8.240 nan 0.000 0.455 224 F N 2.436 122.288 119.950 -0.162 0.000 2.102 224 F HA 0.000 4.485 4.527 -0.070 0.000 0.298 224 F C 2.530 178.251 175.800 -0.132 0.000 1.105 224 F CA 1.167 59.100 58.000 -0.112 0.000 1.239 224 F CB -0.192 38.762 39.000 -0.077 0.000 0.991 224 F HN -0.126 nan 8.300 nan 0.000 0.474 225 R N 0.454 120.725 120.500 -0.382 0.000 2.083 225 R HA -0.217 4.063 4.340 -0.100 0.000 0.237 225 R C 2.201 178.372 176.300 -0.215 0.000 1.137 225 R CA 2.312 58.187 56.100 -0.374 0.000 0.951 225 R CB -0.556 29.423 30.300 -0.535 0.000 0.851 225 R HN 0.469 nan 8.270 nan 0.000 0.434 226 Q N -0.118 119.572 119.800 -0.183 0.000 2.061 226 Q HA -0.156 4.124 4.340 -0.100 0.000 0.204 226 Q C 1.963 177.876 176.000 -0.144 0.000 0.984 226 Q CA 1.709 57.441 55.803 -0.118 0.000 0.846 226 Q CB -0.194 28.493 28.738 -0.086 0.000 0.902 226 Q HN 0.367 nan 8.270 nan 0.000 0.421 227 N N 0.420 119.004 118.700 -0.193 0.000 2.084 227 N HA -0.157 4.523 4.740 -0.100 0.000 0.190 227 N C 1.414 176.768 175.510 -0.260 0.000 1.030 227 N CA 0.993 53.921 53.050 -0.204 0.000 0.849 227 N CB -0.482 37.888 38.487 -0.195 0.000 1.012 227 N HN 0.169 nan 8.380 nan 0.000 0.423 228 F N 2.292 121.906 119.950 -0.560 0.000 2.046 228 F HA -0.169 4.345 4.527 -0.021 0.000 0.297 228 F C 1.911 177.561 175.800 -0.250 0.000 1.123 228 F CA 1.444 59.154 58.000 -0.484 0.000 1.199 228 F CB -0.506 38.118 39.000 -0.627 0.000 0.972 228 F HN -0.016 nan 8.300 nan 0.000 0.474 229 N N 0.582 119.225 118.700 -0.095 0.000 2.192 229 N HA -0.178 4.502 4.740 -0.100 0.000 0.188 229 N C 1.863 177.266 175.510 -0.179 0.000 1.013 229 N CA 1.500 54.483 53.050 -0.111 0.000 0.863 229 N CB -0.426 38.055 38.487 -0.009 0.000 0.990 229 N HN 0.433 nan 8.380 nan 0.000 0.430 230 R N -0.466 119.931 120.500 -0.171 0.000 2.119 230 R HA 0.127 4.407 4.340 -0.100 0.000 0.222 230 R C 2.132 178.327 176.300 -0.174 0.000 1.088 230 R CA 0.703 56.718 56.100 -0.143 0.000 0.984 230 R CB -0.218 30.017 30.300 -0.109 0.000 0.884 230 R HN 0.248 nan 8.270 nan 0.000 0.447 231 C N 0.630 119.785 119.300 -0.242 0.000 2.457 231 C HA 0.042 4.442 4.460 -0.100 0.000 0.278 231 C C 2.544 177.366 174.990 -0.280 0.000 1.309 231 C CA 0.150 59.026 59.018 -0.237 0.000 1.735 231 C CB -0.743 26.841 27.740 -0.260 0.000 1.992 231 C HN 0.470 nan 8.230 nan 0.000 0.493 232 L N 0.973 121.938 121.223 -0.429 0.000 2.046 232 L HA -0.153 4.127 4.340 -0.100 0.000 0.208 232 L C 2.722 179.460 176.870 -0.219 0.000 1.077 232 L CA 1.833 56.432 54.840 -0.402 0.000 0.747 232 L CB -0.750 40.965 42.059 -0.572 0.000 0.896 232 L HN 0.501 nan 8.230 nan 0.000 0.432 233 E N -0.001 120.092 120.200 -0.179 0.000 2.106 233 E HA -0.277 4.013 4.350 -0.100 0.000 0.192 233 E C 2.277 178.822 176.600 -0.092 0.000 0.984 233 E CA 0.789 57.123 56.400 -0.111 0.000 0.806 233 E CB 0.023 29.671 29.700 -0.087 0.000 0.750 233 E HN 0.362 nan 8.360 nan 0.000 0.458 234 R N 0.627 121.067 120.500 -0.099 0.000 2.115 234 R HA -0.171 4.109 4.340 -0.100 0.000 0.230 234 R C 2.158 178.416 176.300 -0.071 0.000 1.111 234 R CA 1.662 57.717 56.100 -0.075 0.000 0.976 234 R CB -0.089 30.167 30.300 -0.073 0.000 0.870 234 R HN 0.024 nan 8.270 nan 0.000 0.445 235 E N 0.820 120.966 120.200 -0.089 0.000 2.106 235 E HA -0.180 4.110 4.350 -0.100 0.000 0.192 235 E C 1.558 178.123 176.600 -0.059 0.000 0.984 235 E CA 1.614 57.970 56.400 -0.074 0.000 0.806 235 E CB 0.021 29.660 29.700 -0.101 0.000 0.750 235 E HN 0.456 nan 8.360 nan 0.000 0.458 236 Q N -0.603 119.156 119.800 -0.069 0.000 2.424 236 Q HA 0.153 4.433 4.340 -0.100 0.000 0.204 236 Q C 1.842 177.820 176.000 -0.038 0.000 0.933 236 Q CA 0.558 56.331 55.803 -0.050 0.000 0.929 236 Q CB 0.368 29.072 28.738 -0.058 0.000 1.037 236 Q HN 0.143 nan 8.270 nan 0.000 0.511 237 S N 0.814 116.489 115.700 -0.043 0.000 2.442 237 S HA -0.101 4.309 4.470 -0.100 0.000 0.236 237 S C 0.665 175.244 174.600 -0.036 0.000 1.007 237 S CA 1.031 59.210 58.200 -0.036 0.000 0.965 237 S CB -0.609 62.569 63.200 -0.037 0.000 0.773 237 S HN 0.719 nan 8.310 nan 0.000 0.504 238 T N 0.302 114.829 114.554 -0.045 0.000 1.466 238 T HA -0.211 4.079 4.350 -0.100 0.000 0.674 238 T C 0.241 174.900 174.700 -0.067 0.000 0.970 238 T CA 0.993 63.056 62.100 -0.062 0.000 3.612 238 T CB -1.138 67.708 68.868 -0.037 0.000 1.931 238 T HN 0.374 nan 8.240 nan 0.000 0.343 239 L N 2.104 123.274 121.223 -0.088 0.000 1.728 239 L HA 0.225 4.505 4.340 -0.100 0.000 0.193 239 L C 1.075 177.902 176.870 -0.072 0.000 1.247 239 L CA -0.055 54.745 54.840 -0.067 0.000 1.304 239 L CB -0.314 41.727 42.059 -0.029 0.000 2.616 239 L HN 0.587 nan 8.230 nan 0.000 0.504 240 L N 1.228 122.413 121.223 -0.064 0.000 2.851 240 L HA 0.283 4.563 4.340 -0.100 0.000 0.237 240 L C 1.385 178.201 176.870 -0.089 0.000 1.257 240 L CA 0.593 55.410 54.840 -0.038 0.000 1.061 240 L CB -0.136 41.913 42.059 -0.015 0.000 1.372 240 L HN 0.340 nan 8.230 nan 0.000 0.493 241 I N -0.128 120.304 120.570 -0.230 0.000 2.290 241 I HA -0.335 3.775 4.170 -0.100 0.000 0.253 241 I C 1.286 177.210 176.117 -0.322 0.000 1.112 241 I CA 1.949 63.031 61.300 -0.364 0.000 1.377 241 I CB -0.214 37.400 38.000 -0.644 0.000 1.060 241 I HN 0.472 nan 8.210 nan 0.000 0.428 242 Y N 0.575 120.866 120.300 -0.015 0.000 2.553 242 Y HA 0.079 4.573 4.550 -0.094 0.000 0.303 242 Y C 1.582 177.516 175.900 0.056 0.000 1.194 242 Y CA 0.258 58.384 58.100 0.044 0.000 1.305 242 Y CB -0.178 38.242 38.460 -0.068 0.000 1.045 242 Y HN 0.310 nan 8.280 nan 0.000 0.514 243 E N -1.429 118.839 120.200 0.113 0.000 2.702 243 E HA 0.061 4.351 4.350 -0.100 0.000 0.225 243 E C -0.698 175.925 176.600 0.039 0.000 0.942 243 E CA -0.017 56.424 56.400 0.069 0.000 1.210 243 E CB 0.488 30.215 29.700 0.045 0.000 1.143 243 E HN 0.259 nan 8.360 nan 0.000 0.544 244 D N 2.619 123.043 120.400 0.040 0.000 2.390 244 D HA 0.024 4.604 4.640 -0.100 0.000 0.249 244 D C -0.100 176.230 176.300 0.049 0.000 1.144 244 D CA 0.176 54.190 54.000 0.023 0.000 0.880 244 D CB 0.911 41.712 40.800 0.001 0.000 1.182 244 D HN -0.068 nan 8.370 nan 0.000 0.451 245 D N 2.199 122.612 120.400 0.021 0.000 2.368 245 D HA -0.006 4.574 4.640 -0.100 0.000 0.268 245 D C -0.444 175.894 176.300 0.063 0.000 1.298 245 D CA 0.626 54.642 54.000 0.026 0.000 0.938 245 D CB 0.320 41.121 40.800 0.002 0.000 1.101 245 D HN 0.163 nan 8.370 nan 0.000 0.509 246 D N 1.739 122.233 120.400 0.156 0.000 2.867 246 D HA 0.196 4.776 4.640 -0.100 0.000 0.308 246 D C -0.410 176.135 176.300 0.409 0.000 1.202 246 D CA -0.490 53.642 54.000 0.220 0.000 1.035 246 D CB 0.452 41.377 40.800 0.208 0.000 1.427 246 D HN 0.328 nan 8.370 nan 0.000 0.570 247 Y N -0.113 120.187 120.300 -0.001 0.000 3.477 247 Y HA -0.186 4.294 4.550 -0.117 0.000 0.216 247 Y C 0.521 176.433 175.900 0.021 0.000 1.296 247 Y CA 0.512 58.619 58.100 0.012 0.000 1.535 247 Y CB -1.609 36.854 38.460 0.005 0.000 1.482 247 Y HN 0.276 nan 8.280 nan 0.000 0.597 248 D N -0.430 120.055 120.400 0.141 0.000 2.597 248 D HA 0.004 4.584 4.640 -0.100 0.000 0.261 248 D C 0.821 177.167 176.300 0.076 0.000 1.023 248 D CA 1.148 55.203 54.000 0.092 0.000 0.927 248 D CB 0.118 40.951 40.800 0.055 0.000 1.168 248 D HN 0.511 nan 8.370 nan 0.000 0.491 249 D N 1.021 121.467 120.400 0.076 0.000 2.398 249 D HA 0.024 4.604 4.640 -0.100 0.000 0.247 249 D C 0.487 176.855 176.300 0.113 0.000 1.227 249 D CA -0.346 53.699 54.000 0.074 0.000 0.980 249 D CB 0.284 41.128 40.800 0.074 0.000 1.106 249 D HN 0.138 nan 8.370 nan 0.000 0.493 250 Q N -0.548 119.321 119.800 0.115 0.000 2.354 250 Q HA -0.004 4.276 4.340 -0.100 0.000 0.310 250 Q C 1.101 177.204 176.000 0.172 0.000 1.104 250 Q CA 0.089 55.978 55.803 0.143 0.000 0.968 250 Q CB 0.364 29.191 28.738 0.149 0.000 1.251 250 Q HN 0.508 nan 8.270 nan 0.000 0.411 251 S N 2.580 118.366 115.700 0.143 0.000 2.359 251 S HA -0.270 4.140 4.470 -0.100 0.000 0.224 251 S C 1.500 176.168 174.600 0.112 0.000 1.035 251 S CA 1.212 59.480 58.200 0.113 0.000 1.018 251 S CB -0.674 62.594 63.200 0.113 0.000 0.876 251 S HN 0.720 nan 8.310 nan 0.000 0.448 252 F N 1.844 121.832 119.950 0.063 0.000 2.171 252 F HA 0.022 4.489 4.527 -0.101 0.000 0.300 252 F C 1.882 177.722 175.800 0.067 0.000 1.090 252 F CA 1.324 59.359 58.000 0.057 0.000 1.293 252 F CB -0.584 38.456 39.000 0.067 0.000 1.013 252 F HN 0.318 nan 8.300 nan 0.000 0.486 253 F N -0.313 119.581 119.950 -0.093 0.000 2.234 253 F HA -0.056 4.406 4.527 -0.108 0.000 0.296 253 F C 1.968 177.622 175.800 -0.244 0.000 1.089 253 F CA 0.978 58.862 58.000 -0.193 0.000 1.343 253 F CB -0.435 38.546 39.000 -0.032 0.000 1.040 253 F HN -0.030 nan 8.300 nan 0.000 0.498 254 L N 1.764 122.834 121.223 -0.256 0.000 2.093 254 L HA -0.182 4.098 4.340 -0.100 0.000 0.208 254 L C 2.426 179.025 176.870 -0.453 0.000 1.085 254 L CA 1.998 56.588 54.840 -0.417 0.000 0.755 254 L CB -1.229 40.703 42.059 -0.211 0.000 0.904 254 L HN 0.342 nan 8.230 nan 0.000 0.435 255 K N 0.494 120.703 120.400 -0.318 0.000 2.044 255 K HA -0.157 4.103 4.320 -0.100 0.000 0.210 255 K C -0.754 175.659 176.600 -0.312 0.000 1.049 255 K CA 1.975 58.112 56.287 -0.249 0.000 0.927 255 K CB -0.863 31.528 32.500 -0.182 0.000 0.713 255 K HN 0.283 nan 8.250 nan 0.000 0.443 256 P HA -0.017 nan 4.420 nan 0.000 0.245 256 P C 1.458 178.505 177.300 -0.422 0.000 1.199 256 P CA 0.454 63.330 63.100 -0.373 0.000 0.807 256 P CB 0.122 31.580 31.700 -0.402 0.000 1.002 257 M N -0.256 118.964 119.600 -0.634 0.000 2.229 257 M HA -0.050 4.370 4.480 -0.100 0.000 0.264 257 M C 1.906 177.879 176.300 -0.545 0.000 1.063 257 M CA 0.804 55.700 55.300 -0.673 0.000 1.114 257 M CB -1.562 30.441 32.600 -0.994 0.000 1.387 257 M HN -0.068 nan 8.290 nan 0.000 0.420 258 L N -0.421 120.469 121.223 -0.555 0.000 1.961 258 L HA -0.172 4.108 4.340 -0.100 0.000 0.210 258 L C 2.138 178.611 176.870 -0.661 0.000 1.072 258 L CA 1.905 56.387 54.840 -0.596 0.000 0.749 258 L CB -1.226 40.590 42.059 -0.404 0.000 0.889 258 L HN 0.250 nan 8.230 nan 0.000 0.432 259 S N -0.384 115.080 115.700 -0.393 0.000 2.419 259 S HA -0.176 4.234 4.470 -0.100 0.000 0.233 259 S C 1.594 176.007 174.600 -0.311 0.000 1.016 259 S CA 1.114 59.159 58.200 -0.260 0.000 0.974 259 S CB -0.230 62.902 63.200 -0.113 0.000 0.786 259 S HN 0.487 nan 8.310 nan 0.000 0.492 260 D N 1.629 121.927 120.400 -0.170 0.000 2.123 260 D HA 0.040 4.620 4.640 -0.100 0.000 0.200 260 D C 2.049 178.359 176.300 0.017 0.000 0.976 260 D CA 1.107 55.135 54.000 0.046 0.000 0.831 260 D CB -0.223 40.559 40.800 -0.030 0.000 0.974 260 D HN 0.338 nan 8.370 nan 0.000 0.469 261 A N -0.353 122.367 122.820 -0.167 0.000 2.070 261 A HA -0.098 4.162 4.320 -0.100 0.000 0.220 261 A C 2.253 179.910 177.584 0.123 0.000 1.159 261 A CA 0.619 52.581 52.037 -0.126 0.000 0.656 261 A CB -0.998 17.732 19.000 -0.450 0.000 0.800 261 A HN 0.305 nan 8.150 nan 0.000 0.453 262 F N -1.277 118.685 119.950 0.020 0.000 2.084 262 F HA -0.163 4.307 4.527 -0.094 0.000 0.296 262 F C 2.181 178.025 175.800 0.074 0.000 1.111 262 F CA 1.070 59.055 58.000 -0.024 0.000 1.224 262 F CB -0.354 38.480 39.000 -0.276 0.000 0.991 262 F HN 0.262 nan 8.300 nan 0.000 0.471 263 F N 0.513 120.648 119.950 0.307 0.000 2.095 263 F HA -0.283 4.185 4.527 -0.099 0.000 0.298 263 F C 2.305 178.190 175.800 0.142 0.000 1.104 263 F CA 1.082 59.181 58.000 0.165 0.000 1.232 263 F CB -0.640 38.417 39.000 0.095 0.000 0.987 263 F HN -0.101 nan 8.300 nan 0.000 0.475 264 I N -0.684 120.076 120.570 0.316 0.000 2.163 264 I HA -0.356 3.754 4.170 -0.100 0.000 0.243 264 I C 2.668 178.905 176.117 0.200 0.000 1.085 264 I CA 1.594 63.013 61.300 0.198 0.000 1.347 264 I CB -0.671 37.404 38.000 0.126 0.000 1.044 264 I HN 0.109 nan 8.210 nan 0.000 0.408 265 S N -0.285 115.565 115.700 0.250 0.000 2.400 265 S HA -0.215 4.195 4.470 -0.100 0.000 0.232 265 S C 2.207 177.004 174.600 0.328 0.000 1.025 265 S CA 1.926 60.272 58.200 0.244 0.000 0.993 265 S CB -0.281 63.029 63.200 0.183 0.000 0.808 265 S HN 0.429 nan 8.310 nan 0.000 0.478 266 S N 0.177 116.102 115.700 0.375 0.000 2.406 266 S HA 0.019 4.429 4.470 -0.100 0.000 0.228 266 S C 1.782 176.453 174.600 0.119 0.000 1.020 266 S CA 0.804 59.131 58.200 0.211 0.000 0.965 266 S CB -0.307 62.937 63.200 0.073 0.000 0.798 266 S HN 0.529 nan 8.310 nan 0.000 0.488 267 E N 0.669 120.947 120.200 0.129 0.000 2.318 267 E HA 0.009 4.299 4.350 -0.100 0.000 0.193 267 E C 2.021 178.666 176.600 0.075 0.000 0.998 267 E CA 0.842 57.290 56.400 0.081 0.000 0.859 267 E CB 0.180 29.923 29.700 0.071 0.000 0.812 267 E HN 0.628 nan 8.360 nan 0.000 0.492 268 V N -0.903 119.068 119.914 0.096 0.000 3.235 268 V HA -0.012 4.048 4.120 -0.100 0.000 0.259 268 V C 2.033 178.172 176.094 0.075 0.000 1.133 268 V CA 0.851 63.197 62.300 0.076 0.000 1.128 268 V CB -0.306 31.561 31.823 0.075 0.000 0.757 268 V HN 0.093 nan 8.190 nan 0.000 0.469 269 V N -1.172 118.801 119.914 0.099 0.000 3.650 269 V HA 0.298 4.358 4.120 -0.100 0.000 0.271 269 V C 1.103 177.236 176.094 0.066 0.000 1.281 269 V CA 0.428 62.784 62.300 0.094 0.000 1.120 269 V CB -0.830 31.082 31.823 0.149 0.000 0.856 269 V HN 0.702 nan 8.190 nan 0.000 0.443 270 K N 2.742 123.173 120.400 0.051 0.000 2.266 270 K HA 0.390 4.650 4.320 -0.100 0.000 0.274 270 K C 0.011 176.625 176.600 0.024 0.000 1.090 270 K CA -0.367 55.936 56.287 0.028 0.000 0.925 270 K CB 0.736 33.243 32.500 0.012 0.000 1.225 270 K HN 0.608 nan 8.250 nan 0.000 0.458 271 Q N 5.141 124.954 119.800 0.022 0.000 2.647 271 Q HA 0.141 4.421 4.340 -0.100 0.000 0.400 271 Q C 0.623 176.630 176.000 0.013 0.000 0.959 271 Q CA -0.407 55.407 55.803 0.018 0.000 1.079 271 Q CB 0.207 28.957 28.738 0.020 0.000 1.351 271 Q HN 0.868 nan 8.270 nan 0.000 0.411 272 L N -1.771 119.457 121.223 0.009 0.000 2.240 272 L HA 0.024 4.304 4.340 -0.100 0.000 0.211 272 L C -0.113 176.760 176.870 0.005 0.000 1.106 272 L CA 0.730 55.573 54.840 0.005 0.000 0.793 272 L CB -0.414 41.646 42.059 0.001 0.000 0.927 272 L HN 0.165 nan 8.230 nan 0.000 0.446 273 D N -0.128 120.276 120.400 0.005 0.000 3.059 273 D HA -0.259 4.321 4.640 -0.100 0.000 0.222 273 D C 0.617 176.918 176.300 0.003 0.000 1.185 273 D CA 1.191 55.193 54.000 0.005 0.000 0.904 273 D CB -1.393 39.411 40.800 0.006 0.000 1.122 273 D HN 0.377 nan 8.370 nan 0.000 0.410 283 K N -0.232 120.171 120.400 0.006 0.000 2.772 283 K HA 0.742 5.002 4.320 -0.100 0.000 0.292 283 K C -0.288 176.317 176.600 0.009 0.000 1.049 283 K CA -0.575 55.716 56.287 0.006 0.000 0.846 283 K CB 0.091 32.594 32.500 0.005 0.000 1.514 283 K HN 0.419 nan 8.250 nan 0.000 0.373 284 G N -0.316 108.490 108.800 0.009 0.000 3.075 284 G HA2 0.782 4.682 3.960 -0.100 0.000 0.156 284 G HA3 0.782 4.682 3.960 -0.100 0.000 0.156 284 G C -1.245 173.661 174.900 0.011 0.000 1.403 284 G CA 0.051 45.159 45.100 0.013 0.000 1.033 284 G HN 1.025 nan 8.290 nan 0.000 0.589 285 D N -2.477 117.929 120.400 0.011 0.000 2.884 285 D HA -0.019 4.561 4.640 -0.100 0.000 0.255 285 D C 0.724 177.030 176.300 0.010 0.000 1.142 285 D CA -0.346 53.659 54.000 0.009 0.000 0.726 285 D CB 1.631 42.436 40.800 0.009 0.000 1.436 285 D HN 0.489 nan 8.370 nan 0.000 0.441 286 V N 1.814 121.732 119.914 0.006 0.000 2.225 286 V HA -0.413 3.647 4.120 -0.100 0.000 0.252 286 V C 2.416 178.519 176.094 0.015 0.000 1.055 286 V CA 3.147 65.451 62.300 0.007 0.000 1.032 286 V CB -0.651 31.177 31.823 0.007 0.000 0.655 286 V HN 0.760 nan 8.190 nan 0.000 0.458 287 K N 0.492 120.903 120.400 0.018 0.000 2.071 287 K HA -0.256 4.004 4.320 -0.100 0.000 0.217 287 K C 2.554 179.174 176.600 0.033 0.000 1.054 287 K CA 2.472 58.774 56.287 0.025 0.000 0.937 287 K CB -0.996 31.515 32.500 0.019 0.000 0.719 287 K HN 0.724 nan 8.250 nan 0.000 0.454 288 S N -0.633 115.086 115.700 0.031 0.000 2.368 288 S HA -0.175 4.235 4.470 -0.100 0.000 0.225 288 S C 2.161 176.791 174.600 0.050 0.000 1.030 288 S CA 1.534 59.757 58.200 0.039 0.000 0.999 288 S CB -0.649 62.570 63.200 0.031 0.000 0.844 288 S HN 0.482 nan 8.310 nan 0.000 0.459 289 C N 0.695 120.019 119.300 0.040 0.000 2.435 289 C HA 0.075 4.475 4.460 -0.100 0.000 0.279 289 C C 2.943 177.975 174.990 0.069 0.000 1.321 289 C CA 0.258 59.304 59.018 0.047 0.000 1.752 289 C CB -1.803 25.948 27.740 0.018 0.000 1.959 289 C HN 0.744 nan 8.230 nan 0.000 0.500 290 C N -0.407 118.923 119.300 0.050 0.000 2.466 290 C HA -0.080 4.320 4.460 -0.100 0.000 0.278 290 C C 2.812 177.897 174.990 0.160 0.000 1.288 290 C CA 1.128 60.184 59.018 0.064 0.000 1.722 290 C CB -1.250 26.500 27.740 0.018 0.000 2.017 290 C HN 0.626 nan 8.230 nan 0.000 0.488 291 Q N 1.615 121.492 119.800 0.128 0.000 2.045 291 Q HA -0.161 4.119 4.340 -0.100 0.000 0.206 291 Q C 2.225 178.339 176.000 0.191 0.000 0.991 291 Q CA 2.475 58.379 55.803 0.167 0.000 0.851 291 Q CB -0.438 28.368 28.738 0.113 0.000 0.911 291 Q HN 0.607 nan 8.270 nan 0.000 0.418 292 S N -0.378 115.403 115.700 0.135 0.000 2.419 292 S HA -0.103 4.307 4.470 -0.100 0.000 0.233 292 S C 1.446 176.102 174.600 0.093 0.000 1.016 292 S CA 0.973 59.232 58.200 0.098 0.000 0.974 292 S CB -0.446 62.804 63.200 0.082 0.000 0.786 292 S HN 0.474 nan 8.310 nan 0.000 0.492 293 F N 1.022 120.967 119.950 -0.007 0.000 2.163 293 F HA -0.038 4.431 4.527 -0.096 0.000 0.297 293 F C 2.090 177.846 175.800 -0.073 0.000 1.094 293 F CA 0.928 58.890 58.000 -0.063 0.000 1.290 293 F CB -0.504 38.438 39.000 -0.096 0.000 1.017 293 F HN 0.233 nan 8.300 nan 0.000 0.483 294 Y N 1.325 121.635 120.300 0.016 0.000 2.200 294 Y HA -0.150 4.342 4.550 -0.097 0.000 0.290 294 Y C 2.139 178.004 175.900 -0.057 0.000 1.137 294 Y CA 2.136 60.213 58.100 -0.039 0.000 1.163 294 Y CB -0.650 37.834 38.460 0.040 0.000 0.988 294 Y HN 0.205 nan 8.280 nan 0.000 0.518 295 E N -0.202 119.875 120.200 -0.205 0.000 2.208 295 E HA -0.080 4.210 4.350 -0.100 0.000 0.193 295 E C 2.127 178.582 176.600 -0.242 0.000 0.988 295 E CA 0.692 56.941 56.400 -0.253 0.000 0.828 295 E CB -0.173 29.502 29.700 -0.041 0.000 0.763 295 E HN 0.551 nan 8.360 nan 0.000 0.478 296 A N 0.609 123.282 122.820 -0.245 0.000 2.123 296 A HA 0.035 4.295 4.320 -0.100 0.000 0.214 296 A C 1.832 179.229 177.584 -0.313 0.000 1.152 296 A CA 0.484 52.387 52.037 -0.224 0.000 0.728 296 A CB 0.013 18.885 19.000 -0.213 0.000 0.814 296 A HN 0.126 nan 8.150 nan 0.000 0.464 297 L N -1.648 119.309 121.223 -0.443 0.000 2.693 297 L HA 0.062 4.342 4.340 -0.100 0.000 0.235 297 L C 2.120 178.875 176.870 -0.192 0.000 1.127 297 L CA 0.250 54.840 54.840 -0.418 0.000 0.914 297 L CB -0.217 41.474 42.059 -0.613 0.000 1.193 297 L HN 0.241 nan 8.230 nan 0.000 0.502 298 T N 1.015 115.407 114.554 -0.271 0.000 2.624 298 T HA -0.231 4.059 4.350 -0.100 0.000 0.268 298 T C 1.872 176.636 174.700 0.108 0.000 1.041 298 T CA 1.733 63.747 62.100 -0.143 0.000 1.159 298 T CB -0.052 68.698 68.868 -0.197 0.000 0.863 298 T HN 0.170 nan 8.240 nan 0.000 0.434 299 L N 0.237 121.508 121.223 0.080 0.000 2.046 299 L HA 0.007 4.287 4.340 -0.100 0.000 0.208 299 L C 2.135 179.087 176.870 0.137 0.000 1.077 299 L CA 1.882 56.787 54.840 0.108 0.000 0.747 299 L CB -1.434 40.667 42.059 0.069 0.000 0.896 299 L HN 0.368 nan 8.230 nan 0.000 0.432 300 F N 0.425 120.375 119.950 0.000 0.000 2.126 300 F HA -0.284 4.179 4.527 -0.106 0.000 0.299 300 F C 2.280 178.099 175.800 0.032 0.000 1.096 300 F CA 1.596 59.608 58.000 0.020 0.000 1.255 300 F CB -0.103 38.919 39.000 0.036 0.000 0.997 300 F HN 0.092 nan 8.300 nan 0.000 0.479 301 I N 0.051 120.778 120.570 0.261 0.000 2.286 301 I HA -0.256 3.854 4.170 -0.100 0.000 0.248 301 I C 2.554 178.710 176.117 0.066 0.000 1.115 301 I CA 1.270 62.662 61.300 0.154 0.000 1.392 301 I CB -1.351 36.629 38.000 -0.034 0.000 1.065 301 I HN 0.058 nan 8.210 nan 0.000 0.418 302 S N 0.302 116.090 115.700 0.147 0.000 2.383 302 S HA -0.082 4.328 4.470 -0.100 0.000 0.227 302 S C 2.243 176.822 174.600 -0.035 0.000 1.026 302 S CA 1.076 59.374 58.200 0.164 0.000 0.981 302 S CB -0.365 62.993 63.200 0.263 0.000 0.818 302 S HN 0.533 nan 8.310 nan 0.000 0.472 303 A N 1.456 124.214 122.820 -0.105 0.000 1.933 303 A HA 0.008 4.268 4.320 -0.100 0.000 0.218 303 A C 2.070 179.501 177.584 -0.255 0.000 1.175 303 A CA 1.003 52.921 52.037 -0.198 0.000 0.628 303 A CB -0.663 18.162 19.000 -0.293 0.000 0.814 303 A HN 0.438 nan 8.150 nan 0.000 0.444 304 L N -0.785 120.263 121.223 -0.292 0.000 1.970 304 L HA -0.241 4.039 4.340 -0.100 0.000 0.212 304 L C 3.144 179.720 176.870 -0.489 0.000 1.071 304 L CA 1.379 56.030 54.840 -0.314 0.000 0.751 304 L CB -0.620 41.355 42.059 -0.139 0.000 0.889 304 L HN 0.442 nan 8.230 nan 0.000 0.432 305 A N -0.054 122.341 122.820 -0.709 0.000 1.933 305 A HA -0.170 4.090 4.320 -0.100 0.000 0.218 305 A C 2.170 179.535 177.584 -0.365 0.000 1.175 305 A CA 1.468 53.028 52.037 -0.796 0.000 0.628 305 A CB -0.654 17.970 19.000 -0.627 0.000 0.814 305 A HN 0.386 nan 8.150 nan 0.000 0.444 306 I N -0.617 119.808 120.570 -0.242 0.000 2.113 306 I HA -0.226 3.883 4.170 -0.100 0.000 0.238 306 I C 2.620 178.649 176.117 -0.147 0.000 1.070 306 I CA 1.784 62.992 61.300 -0.153 0.000 1.332 306 I CB -0.943 36.990 38.000 -0.111 0.000 1.044 306 I HN 0.234 nan 8.210 nan 0.000 0.402 307 T N 1.403 115.861 114.554 -0.161 0.000 2.685 307 T HA -0.229 4.061 4.350 -0.100 0.000 0.268 307 T C 1.453 176.084 174.700 -0.116 0.000 1.034 307 T CA 1.875 63.899 62.100 -0.128 0.000 1.149 307 T CB -0.397 68.390 68.868 -0.135 0.000 0.860 307 T HN 0.486 nan 8.240 nan 0.000 0.449 308 K N 1.089 121.396 120.400 -0.155 0.000 2.476 308 K HA 0.451 4.711 4.320 -0.100 0.000 0.196 308 K C 1.321 177.859 176.600 -0.104 0.000 1.025 308 K CA 0.355 56.571 56.287 -0.119 0.000 1.138 308 K CB -0.099 32.324 32.500 -0.128 0.000 0.860 308 K HN 0.245 nan 8.250 nan 0.000 0.515 309 G N 0.818 109.555 108.800 -0.106 0.000 2.203 309 G HA2 -0.267 3.633 3.960 -0.100 0.000 0.263 309 G HA3 -0.267 3.633 3.960 -0.100 0.000 0.263 309 G C 0.094 174.948 174.900 -0.077 0.000 1.012 309 G CA 0.352 45.404 45.100 -0.079 0.000 0.749 309 G HN 0.225 nan 8.290 nan 0.000 0.512 310 V N 0.304 120.149 119.914 -0.115 0.000 2.743 310 V HA 0.317 4.377 4.120 -0.100 0.000 0.301 310 V C 0.697 176.741 176.094 -0.083 0.000 1.057 310 V CA -1.027 61.222 62.300 -0.085 0.000 1.006 310 V CB 1.602 33.364 31.823 -0.101 0.000 1.024 310 V HN 0.273 nan 8.190 nan 0.000 0.473 311 D N 2.022 122.400 120.400 -0.036 0.000 2.450 311 D HA 0.135 4.715 4.640 -0.100 0.000 0.247 311 D C -0.046 176.222 176.300 -0.053 0.000 1.162 311 D CA 0.183 54.156 54.000 -0.045 0.000 0.879 311 D CB 1.493 42.278 40.800 -0.025 0.000 1.163 311 D HN 0.241 nan 8.370 nan 0.000 0.472 312 V N 2.406 122.250 119.914 -0.117 0.000 2.963 312 V HA 0.355 4.415 4.120 -0.100 0.000 0.306 312 V C 1.703 177.581 176.094 -0.360 0.000 1.077 312 V CA 0.845 63.047 62.300 -0.163 0.000 1.124 312 V CB 0.979 32.665 31.823 -0.228 0.000 0.987 312 V HN 0.976 nan 8.190 nan 0.000 0.487 313 G N 3.019 111.585 108.800 -0.389 0.000 3.757 313 G HA2 -0.355 3.545 3.960 -0.100 0.000 0.215 313 G HA3 -0.355 3.545 3.960 -0.100 0.000 0.215 313 G C 1.282 176.190 174.900 0.014 0.000 1.411 313 G CA 0.789 45.640 45.100 -0.416 0.000 0.896 313 G HN 0.687 nan 8.290 nan 0.000 0.581 314 R N -0.325 120.180 120.500 0.008 0.000 2.083 314 R HA -0.067 4.213 4.340 -0.100 0.000 0.237 314 R C 2.334 178.701 176.300 0.112 0.000 1.137 314 R CA 2.324 58.459 56.100 0.058 0.000 0.951 314 R CB -0.484 29.844 30.300 0.047 0.000 0.851 314 R HN 0.588 nan 8.270 nan 0.000 0.434 315 Y N 0.593 120.892 120.300 -0.001 0.000 2.114 315 Y HA -0.283 4.207 4.550 -0.100 0.000 0.284 315 Y C 2.344 178.270 175.900 0.044 0.000 1.143 315 Y CA 2.003 60.105 58.100 0.004 0.000 1.135 315 Y CB -0.428 38.014 38.460 -0.031 0.000 0.980 315 Y HN 0.214 nan 8.280 nan 0.000 0.499 316 H N -0.189 118.957 119.070 0.125 0.000 2.352 316 H HA -0.188 4.307 4.556 -0.102 0.000 0.299 316 H C 2.105 177.453 175.328 0.035 0.000 1.097 316 H CA 2.161 58.292 56.048 0.139 0.000 1.311 316 H CB -0.060 29.877 29.762 0.292 0.000 1.377 316 H HN 0.541 nan 8.280 nan 0.000 0.504 317 Q N 0.370 120.268 119.800 0.162 0.000 2.079 317 Q HA -0.151 4.129 4.340 -0.100 0.000 0.200 317 Q C 2.418 178.417 176.000 -0.002 0.000 0.974 317 Q CA 1.134 56.978 55.803 0.070 0.000 0.840 317 Q CB 0.042 28.823 28.738 0.072 0.000 0.898 317 Q HN 0.564 nan 8.270 nan 0.000 0.430 318 Q N 0.167 119.950 119.800 -0.028 0.000 2.050 318 Q HA -0.167 4.113 4.340 -0.100 0.000 0.202 318 Q C 2.082 178.031 176.000 -0.086 0.000 0.980 318 Q CA 0.927 56.690 55.803 -0.068 0.000 0.840 318 Q CB -0.243 28.444 28.738 -0.085 0.000 0.898 318 Q HN 0.275 nan 8.270 nan 0.000 0.424 319 L N 0.822 121.978 121.223 -0.113 0.000 2.079 319 L HA -0.092 4.188 4.340 -0.100 0.000 0.210 319 L C 1.964 178.864 176.870 0.050 0.000 1.081 319 L CA 2.346 57.177 54.840 -0.015 0.000 0.752 319 L CB -1.506 40.490 42.059 -0.106 0.000 0.896 319 L HN 0.268 nan 8.230 nan 0.000 0.433 320 G N -0.559 108.208 108.800 -0.054 0.000 2.421 320 G HA2 -0.254 3.646 3.960 -0.100 0.000 0.217 320 G HA3 -0.254 3.646 3.960 -0.100 0.000 0.217 320 G C 1.691 176.562 174.900 -0.048 0.000 1.143 320 G CA 0.614 45.660 45.100 -0.091 0.000 0.784 320 G HN 0.404 nan 8.290 nan 0.000 0.541 321 K N 0.729 121.095 120.400 -0.057 0.000 2.186 321 K HA 0.076 4.336 4.320 -0.100 0.000 0.202 321 K C 2.373 178.887 176.600 -0.144 0.000 1.052 321 K CA 0.406 56.646 56.287 -0.078 0.000 0.965 321 K CB -0.100 32.359 32.500 -0.068 0.000 0.746 321 K HN 0.257 nan 8.250 nan 0.000 0.457 322 R N -0.666 119.706 120.500 -0.212 0.000 2.115 322 R HA -0.006 4.274 4.340 -0.100 0.000 0.230 322 R C -0.051 175.770 176.300 -0.798 0.000 1.111 322 R CA 0.984 56.783 56.100 -0.502 0.000 0.976 322 R CB 0.085 30.024 30.300 -0.601 0.000 0.870 322 R HN -0.012 nan 8.270 nan 0.000 0.445 323 F N -2.575 117.325 119.950 -0.083 0.000 2.618 323 F HA 0.435 4.903 4.527 -0.099 0.000 0.332 323 F C 1.088 176.841 175.800 -0.078 0.000 1.061 323 F CA -1.161 56.794 58.000 -0.076 0.000 0.974 323 F CB 1.363 40.317 39.000 -0.077 0.000 1.310 323 F HN -0.174 nan 8.300 nan 0.000 0.491 324 G N 0.951 109.815 108.800 0.106 0.000 3.741 324 G HA2 0.432 4.331 3.960 -0.100 0.000 0.263 324 G HA3 0.432 4.331 3.960 -0.100 0.000 0.263 324 G C -0.847 174.061 174.900 0.013 0.000 1.175 324 G CA -0.083 45.036 45.100 0.030 0.000 1.642 324 G HN 0.277 nan 8.290 nan 0.000 0.644 325 V N 0.950 120.856 119.914 -0.013 0.000 2.481 325 V HA 0.315 4.375 4.120 -0.100 0.000 0.286 325 V C 0.320 176.319 176.094 -0.159 0.000 1.042 325 V CA -0.884 61.353 62.300 -0.105 0.000 0.928 325 V CB 2.045 33.725 31.823 -0.238 0.000 0.986 325 V HN 0.373 nan 8.190 nan 0.000 0.462 326 L N 5.926 127.083 121.223 -0.111 0.000 2.283 326 L HA 0.403 4.683 4.340 -0.100 0.000 0.287 326 L C 0.744 177.553 176.870 -0.102 0.000 1.073 326 L CA -0.061 54.738 54.840 -0.067 0.000 0.822 326 L CB 0.823 42.881 42.059 -0.001 0.000 1.186 326 L HN 0.949 nan 8.230 nan 0.000 0.436 327 T N 0.707 115.193 114.554 -0.114 0.000 2.874 327 T HA 0.176 4.466 4.350 -0.100 0.000 0.281 327 T C 1.187 175.994 174.700 0.179 0.000 0.994 327 T CA -0.901 61.192 62.100 -0.011 0.000 1.015 327 T CB 1.731 70.608 68.868 0.015 0.000 1.028 327 T HN 0.273 nan 8.240 nan 0.000 0.523 328 V N 0.552 120.655 119.914 0.315 0.000 3.141 328 V HA 0.090 4.150 4.120 -0.100 0.000 0.265 328 V C -0.079 175.904 176.094 -0.185 0.000 1.126 328 V CA 1.192 63.510 62.300 0.029 0.000 1.141 328 V CB -1.262 30.527 31.823 -0.056 0.000 0.743 328 V HN 0.779 nan 8.190 nan 0.000 0.492 329 Y N 0.000 120.275 120.300 -0.042 0.000 2.660 329 Y HA 0.000 4.489 4.550 -0.102 0.000 0.201 329 Y CA 0.000 58.081 58.100 -0.032 0.000 1.940 329 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 329 Y HN 0.000 nan 8.280 nan 0.000 0.758