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 2ggu_1_C DATA FIRST_RESID 205 DATA SEQUENCE ASLRQQVEAL QGQVQHLQAA FSQYKKVELF PNGQSVGEKI FKTAGFVKPF DATA SEQUENCE TEAQLLcTQA GGQLASPRSA AENAALQQLV VAKNEAAFLS MTDSKTEGKF DATA SEQUENCE TYPTGESLVY SNWAPGEPND DGGSEDcVEI FTNGKWNDRA cGEKRLVVcE DATA SEQUENCE F 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 205 A HA 0.000 nan 4.320 nan 0.000 0.244 205 A C 0.000 177.582 177.584 -0.003 0.000 1.274 205 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 205 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 206 S N 0.441 116.139 115.700 -0.004 0.000 2.465 206 S HA -0.135 4.336 4.470 0.002 0.000 0.241 206 S C 1.651 176.248 174.600 -0.005 0.000 1.000 206 S CA 1.484 59.681 58.200 -0.004 0.000 0.964 206 S CB -0.501 62.696 63.200 -0.004 0.000 0.763 206 S HN 0.848 nan 8.310 nan 0.000 0.512 207 L N 1.886 123.106 121.223 -0.004 0.000 2.275 207 L HA 0.096 4.437 4.340 0.002 0.000 0.215 207 L C 2.674 179.541 176.870 -0.004 0.000 1.119 207 L CA 1.345 56.183 54.840 -0.005 0.000 0.790 207 L CB -0.668 41.389 42.059 -0.004 0.000 0.919 207 L HN 0.270 nan 8.230 nan 0.000 0.443 208 R N -0.422 120.076 120.500 -0.004 0.000 2.090 208 R HA -0.168 4.173 4.340 0.002 0.000 0.228 208 R C 2.139 178.437 176.300 -0.003 0.000 1.110 208 R CA 1.793 57.891 56.100 -0.003 0.000 0.973 208 R CB -0.275 30.023 30.300 -0.003 0.000 0.869 208 R HN 0.618 nan 8.270 nan 0.000 0.440 209 Q N 0.041 119.838 119.800 -0.004 0.000 2.245 209 Q HA -0.098 4.243 4.340 0.002 0.000 0.201 209 Q C 1.779 177.776 176.000 -0.006 0.000 0.955 209 Q CA 0.990 56.790 55.803 -0.005 0.000 0.870 209 Q CB 0.232 28.967 28.738 -0.005 0.000 0.945 209 Q HN 0.457 nan 8.270 nan 0.000 0.461 210 Q N -0.751 119.046 119.800 -0.006 0.000 2.137 210 Q HA -0.071 4.271 4.340 0.002 0.000 0.198 210 Q C 2.098 178.094 176.000 -0.006 0.000 0.960 210 Q CA 1.251 57.050 55.803 -0.007 0.000 0.847 210 Q CB 0.325 29.059 28.738 -0.007 0.000 0.915 210 Q HN 0.225 nan 8.270 nan 0.000 0.448 211 V N 1.272 121.183 119.914 -0.005 0.000 2.358 211 V HA -0.257 3.865 4.120 0.002 0.000 0.246 211 V C 2.174 178.266 176.094 -0.003 0.000 1.047 211 V CA 2.025 64.322 62.300 -0.004 0.000 1.035 211 V CB -0.466 31.355 31.823 -0.003 0.000 0.658 211 V HN 0.413 nan 8.190 nan 0.000 0.452 212 E N 0.389 120.587 120.200 -0.003 0.000 2.118 212 E HA -0.238 4.113 4.350 0.002 0.000 0.195 212 E C 2.183 178.782 176.600 -0.002 0.000 0.992 212 E CA 1.448 57.848 56.400 -0.001 0.000 0.804 212 E CB -0.214 29.485 29.700 -0.002 0.000 0.741 212 E HN 0.574 nan 8.360 nan 0.000 0.458 213 A N 0.911 123.728 122.820 -0.005 0.000 1.898 213 A HA -0.118 4.203 4.320 0.002 0.000 0.216 213 A C 2.199 179.780 177.584 -0.005 0.000 1.181 213 A CA 1.050 53.082 52.037 -0.008 0.000 0.620 213 A CB -0.618 18.375 19.000 -0.011 0.000 0.819 213 A HN 0.313 nan 8.150 nan 0.000 0.442 214 L N -0.722 120.498 121.223 -0.004 0.000 2.046 214 L HA -0.275 4.066 4.340 0.002 0.000 0.208 214 L C 2.927 179.799 176.870 0.004 0.000 1.077 214 L CA 1.660 56.498 54.840 -0.002 0.000 0.747 214 L CB -0.645 41.411 42.059 -0.005 0.000 0.896 214 L HN 0.498 nan 8.230 nan 0.000 0.432 215 Q N -0.352 119.450 119.800 0.005 0.000 2.096 215 Q HA -0.183 4.159 4.340 0.002 0.000 0.204 215 Q C 2.305 178.316 176.000 0.019 0.000 0.982 215 Q CA 1.578 57.387 55.803 0.010 0.000 0.850 215 Q CB -0.482 28.261 28.738 0.008 0.000 0.901 215 Q HN 0.629 nan 8.270 nan 0.000 0.422 216 G N 0.688 109.499 108.800 0.017 0.000 2.418 216 G HA2 -0.282 3.679 3.960 0.002 0.000 0.217 216 G HA3 -0.282 3.679 3.960 0.002 0.000 0.217 216 G C 1.247 176.176 174.900 0.048 0.000 1.158 216 G CA 0.609 45.725 45.100 0.027 0.000 0.771 216 G HN 0.296 nan 8.290 nan 0.000 0.545 217 Q N -0.258 119.560 119.800 0.030 0.000 2.084 217 Q HA -0.070 4.271 4.340 0.002 0.000 0.202 217 Q C 2.859 178.904 176.000 0.075 0.000 0.978 217 Q CA 1.442 57.272 55.803 0.045 0.000 0.844 217 Q CB -0.238 28.508 28.738 0.014 0.000 0.898 217 Q HN 0.404 nan 8.270 nan 0.000 0.426 218 V N 1.075 121.015 119.914 0.043 0.000 2.358 218 V HA -0.241 3.880 4.120 0.002 0.000 0.246 218 V C 2.210 178.330 176.094 0.044 0.000 1.047 218 V CA 1.480 63.799 62.300 0.030 0.000 1.035 218 V CB -0.506 31.324 31.823 0.010 0.000 0.658 218 V HN 0.338 nan 8.190 nan 0.000 0.452 219 Q N -0.332 119.501 119.800 0.055 0.000 2.119 219 Q HA -0.219 4.122 4.340 0.002 0.000 0.201 219 Q C 2.170 178.212 176.000 0.070 0.000 0.972 219 Q CA 2.093 57.928 55.803 0.054 0.000 0.847 219 Q CB -0.704 28.064 28.738 0.051 0.000 0.903 219 Q HN 0.847 nan 8.270 nan 0.000 0.433 220 H N 0.488 119.567 119.070 0.015 0.000 2.353 220 H HA 0.011 4.568 4.556 0.002 0.000 0.300 220 H C 1.959 177.305 175.328 0.031 0.000 1.090 220 H CA 1.278 57.338 56.048 0.020 0.000 1.327 220 H CB -0.100 29.669 29.762 0.011 0.000 1.383 220 H HN 0.101 nan 8.280 nan 0.000 0.508 221 L N -0.054 121.195 121.223 0.043 0.000 2.056 221 L HA -0.182 4.159 4.340 0.002 0.000 0.207 221 L C 2.571 179.453 176.870 0.020 0.000 1.078 221 L CA 1.393 56.236 54.840 0.004 0.000 0.749 221 L CB -0.390 41.679 42.059 0.017 0.000 0.901 221 L HN 0.447 nan 8.230 nan 0.000 0.433 222 Q N -0.482 119.336 119.800 0.031 0.000 2.084 222 Q HA -0.215 4.126 4.340 0.002 0.000 0.202 222 Q C 2.379 178.423 176.000 0.073 0.000 0.978 222 Q CA 1.678 57.529 55.803 0.079 0.000 0.844 222 Q CB -0.228 28.542 28.738 0.053 0.000 0.898 222 Q HN 0.571 nan 8.270 nan 0.000 0.426 223 A N 0.973 123.787 122.820 -0.009 0.000 1.873 223 A HA -0.056 4.265 4.320 0.002 0.000 0.215 223 A C 2.286 179.834 177.584 -0.060 0.000 1.186 223 A CA 1.466 53.478 52.037 -0.042 0.000 0.616 223 A CB -0.713 18.241 19.000 -0.077 0.000 0.823 223 A HN 0.386 nan 8.150 nan 0.000 0.442 224 A N -1.270 121.470 122.820 -0.134 0.000 1.930 224 A HA -0.009 4.312 4.320 0.002 0.000 0.217 224 A C 2.023 179.648 177.584 0.067 0.000 1.175 224 A CA 1.577 53.560 52.037 -0.089 0.000 0.627 224 A CB -0.682 18.206 19.000 -0.186 0.000 0.815 224 A HN 0.643 nan 8.150 nan 0.000 0.443 225 F N 0.838 120.766 119.950 -0.037 0.000 2.134 225 F HA -0.107 4.421 4.527 0.001 0.000 0.299 225 F C 2.664 178.537 175.800 0.122 0.000 1.097 225 F CA 1.593 59.615 58.000 0.038 0.000 1.264 225 F CB -0.588 38.409 39.000 -0.005 0.000 1.001 225 F HN 0.229 nan 8.300 nan 0.000 0.479 226 S N -0.419 115.252 115.700 -0.048 0.000 2.382 226 S HA -0.273 4.198 4.470 0.002 0.000 0.228 226 S C 2.173 176.692 174.600 -0.135 0.000 1.027 226 S CA 1.594 59.709 58.200 -0.143 0.000 0.991 226 S CB -0.585 62.597 63.200 -0.031 0.000 0.823 226 S HN 0.705 nan 8.310 nan 0.000 0.469 227 Q N -0.836 118.926 119.800 -0.063 0.000 2.079 227 Q HA -0.183 4.158 4.340 0.002 0.000 0.200 227 Q C 2.021 177.989 176.000 -0.053 0.000 0.974 227 Q CA 1.731 57.503 55.803 -0.052 0.000 0.840 227 Q CB -0.452 28.272 28.738 -0.023 0.000 0.898 227 Q HN 0.821 nan 8.270 nan 0.000 0.430 228 Y N 1.139 121.351 120.300 -0.147 0.000 2.224 228 Y HA -0.179 4.372 4.550 0.001 0.000 0.289 228 Y C 1.768 177.554 175.900 -0.189 0.000 1.146 228 Y CA 1.810 59.831 58.100 -0.131 0.000 1.182 228 Y CB -0.023 38.388 38.460 -0.082 0.000 0.983 228 Y HN -0.010 nan 8.280 nan 0.000 0.524 229 K N 0.496 120.634 120.400 -0.437 0.000 2.057 229 K HA -0.178 4.143 4.320 0.002 0.000 0.207 229 K C 2.071 178.458 176.600 -0.356 0.000 1.049 229 K CA 1.918 57.891 56.287 -0.523 0.000 0.931 229 K CB -0.156 32.066 32.500 -0.462 0.000 0.714 229 K HN 0.372 nan 8.250 nan 0.000 0.440 230 K N 0.572 120.829 120.400 -0.239 0.000 2.097 230 K HA -0.101 4.220 4.320 0.002 0.000 0.206 230 K C 2.121 178.650 176.600 -0.118 0.000 1.049 230 K CA 1.142 57.342 56.287 -0.146 0.000 0.933 230 K CB -0.134 32.296 32.500 -0.117 0.000 0.717 230 K HN -0.048 nan 8.250 nan 0.000 0.442 231 V N 1.663 121.480 119.914 -0.162 0.000 2.295 231 V HA -0.247 3.874 4.120 0.002 0.000 0.246 231 V C 2.413 178.441 176.094 -0.110 0.000 1.049 231 V CA 2.113 64.354 62.300 -0.099 0.000 1.024 231 V CB -0.444 31.317 31.823 -0.102 0.000 0.648 231 V HN 0.360 nan 8.190 nan 0.000 0.447 232 E N 0.824 120.834 120.200 -0.317 0.000 2.051 232 E HA -0.203 4.148 4.350 0.002 0.000 0.192 232 E C 1.967 178.476 176.600 -0.151 0.000 0.991 232 E CA 1.679 57.899 56.400 -0.300 0.000 0.799 232 E CB -0.548 28.825 29.700 -0.545 0.000 0.748 232 E HN 0.564 nan 8.360 nan 0.000 0.449 233 L N -0.324 120.824 121.223 -0.125 0.000 2.275 233 L HA -0.006 4.335 4.340 0.002 0.000 0.215 233 L C 0.829 177.712 176.870 0.022 0.000 1.119 233 L CA -0.023 54.789 54.840 -0.047 0.000 0.790 233 L CB -0.336 41.702 42.059 -0.036 0.000 0.919 233 L HN 0.114 nan 8.230 nan 0.000 0.443 234 F N 3.352 123.246 119.950 -0.093 0.000 2.424 234 F HA 0.293 4.821 4.527 0.001 0.000 0.356 234 F C -1.690 174.078 175.800 -0.053 0.000 1.110 234 F CA -2.304 55.658 58.000 -0.063 0.000 1.161 234 F CB 0.838 39.800 39.000 -0.064 0.000 1.115 234 F HN -0.180 nan 8.300 nan 0.000 0.507 235 P HA 0.196 nan 4.420 nan 0.000 0.303 235 P C -0.686 176.451 177.300 -0.272 0.000 1.524 235 P CA 0.114 62.815 63.100 -0.665 0.000 1.267 235 P CB 0.458 31.522 31.700 -1.060 0.000 1.596 236 N N 0.236 118.825 118.700 -0.184 0.000 2.214 236 N HA 0.174 4.915 4.740 0.002 0.000 0.214 236 N C 0.784 176.274 175.510 -0.034 0.000 1.132 236 N CA 0.259 53.248 53.050 -0.102 0.000 0.856 236 N CB 1.399 39.828 38.487 -0.098 0.000 1.020 236 N HN 0.180 nan 8.380 nan 0.000 0.509 237 G N -0.151 108.639 108.800 -0.016 0.000 2.569 237 G HA2 0.578 4.539 3.960 0.002 0.000 0.300 237 G HA3 0.578 4.539 3.960 0.002 0.000 0.300 237 G C -1.042 173.896 174.900 0.062 0.000 1.269 237 G CA -0.196 44.927 45.100 0.038 0.000 0.959 237 G HN -0.159 nan 8.290 nan 0.000 0.478 238 Q N -0.019 119.852 119.800 0.119 0.000 2.271 238 Q HA 0.434 4.775 4.340 0.002 0.000 0.268 238 Q C -1.014 175.059 176.000 0.120 0.000 1.021 238 Q CA -0.585 55.296 55.803 0.131 0.000 0.802 238 Q CB 2.029 30.880 28.738 0.187 0.000 1.282 238 Q HN 0.554 nan 8.270 nan 0.000 0.431 239 S N 1.609 117.346 115.700 0.062 0.000 2.457 239 S HA 0.634 5.105 4.470 0.002 0.000 0.289 239 S C -0.941 173.676 174.600 0.029 0.000 1.163 239 S CA -0.469 57.744 58.200 0.022 0.000 1.078 239 S CB 0.783 63.983 63.200 -0.000 0.000 0.987 239 S HN 0.392 nan 8.310 nan 0.000 0.482 240 V N 6.658 126.570 119.914 -0.003 0.000 2.509 240 V HA 0.675 4.796 4.120 0.002 0.000 0.289 240 V C 0.623 176.696 176.094 -0.035 0.000 1.026 240 V CA 0.786 63.090 62.300 0.007 0.000 0.872 240 V CB 0.323 32.187 31.823 0.068 0.000 1.017 240 V HN 1.435 nan 8.190 nan 0.000 0.436 241 G N 6.228 115.015 108.800 -0.021 0.000 2.561 241 G HA2 -0.299 3.662 3.960 0.002 0.000 0.289 241 G HA3 -0.299 3.662 3.960 0.002 0.000 0.289 241 G C 0.426 175.307 174.900 -0.032 0.000 1.169 241 G CA 0.821 45.905 45.100 -0.028 0.000 0.980 241 G HN 0.858 nan 8.290 nan 0.000 0.550 242 E N 0.830 121.003 120.200 -0.044 0.000 2.474 242 E HA 0.186 4.537 4.350 0.002 0.000 0.194 242 E C 1.098 177.660 176.600 -0.063 0.000 1.041 242 E CA 0.379 56.757 56.400 -0.037 0.000 0.874 242 E CB 0.397 30.078 29.700 -0.032 0.000 0.914 242 E HN 0.465 nan 8.360 nan 0.000 0.498 243 K N 1.493 121.822 120.400 -0.118 0.000 2.110 243 K HA 0.412 4.733 4.320 0.002 0.000 0.263 243 K C -0.899 175.564 176.600 -0.228 0.000 0.975 243 K CA -0.348 55.811 56.287 -0.213 0.000 0.895 243 K CB 0.852 33.136 32.500 -0.359 0.000 1.060 243 K HN -0.103 nan 8.250 nan 0.000 0.448 244 I N 4.017 124.457 120.570 -0.217 0.000 2.478 244 I HA 0.281 4.452 4.170 0.002 0.000 0.287 244 I C -1.086 174.976 176.117 -0.092 0.000 1.042 244 I CA -0.838 60.403 61.300 -0.099 0.000 1.067 244 I CB 1.235 39.262 38.000 0.045 0.000 1.233 244 I HN 0.478 nan 8.210 nan 0.000 0.431 245 F N 5.194 125.194 119.950 0.084 0.000 2.399 245 F HA 0.576 5.104 4.527 0.002 0.000 0.334 245 F C 0.251 176.106 175.800 0.091 0.000 1.097 245 F CA -0.600 57.440 58.000 0.066 0.000 1.076 245 F CB 1.450 40.459 39.000 0.016 0.000 1.162 245 F HN 0.272 nan 8.300 nan 0.000 0.495 246 K N 1.274 121.869 120.400 0.325 0.000 2.553 246 K HA 0.336 4.657 4.320 0.002 0.000 0.250 246 K C -1.032 175.638 176.600 0.117 0.000 0.953 246 K CA -0.486 55.921 56.287 0.201 0.000 0.800 246 K CB 1.912 34.543 32.500 0.219 0.000 1.243 246 K HN 0.683 nan 8.250 nan 0.000 0.435 247 T N 1.748 116.313 114.554 0.019 0.000 2.909 247 T HA 0.445 4.797 4.350 0.002 0.000 0.286 247 T C 0.931 175.553 174.700 -0.130 0.000 1.002 247 T CA 0.040 62.099 62.100 -0.067 0.000 1.074 247 T CB 1.285 70.099 68.868 -0.090 0.000 0.984 247 T HN 0.645 nan 8.240 nan 0.000 0.495 248 A N 2.477 125.128 122.820 -0.281 0.000 2.169 248 A HA 0.444 4.765 4.320 0.002 0.000 0.212 248 A C 1.867 179.178 177.584 -0.455 0.000 1.153 248 A CA 0.916 52.676 52.037 -0.461 0.000 0.756 248 A CB -0.891 17.531 19.000 -0.962 0.000 0.813 248 A HN 1.855 nan 8.150 nan 0.000 0.471 249 G N -1.931 106.674 108.800 -0.324 0.000 2.176 249 G HA2 -0.251 3.710 3.960 0.002 0.000 0.253 249 G HA3 -0.251 3.710 3.960 0.002 0.000 0.253 249 G C 0.082 174.970 174.900 -0.020 0.000 0.979 249 G CA 0.632 45.653 45.100 -0.132 0.000 0.641 249 G HN 1.395 nan 8.290 nan 0.000 0.530 250 F N -1.117 118.836 119.950 0.005 0.000 2.675 250 F HA 0.863 5.390 4.527 0.001 0.000 0.324 250 F C -0.016 175.793 175.800 0.014 0.000 1.106 250 F CA -1.608 56.396 58.000 0.007 0.000 0.970 250 F CB 0.951 39.957 39.000 0.010 0.000 1.385 250 F HN 0.612 nan 8.300 nan 0.000 0.489 251 V N -0.529 119.612 119.914 0.379 0.000 2.850 251 V HA 0.897 5.018 4.120 0.002 0.000 0.315 251 V C -0.871 175.417 176.094 0.323 0.000 1.064 251 V CA -0.765 61.682 62.300 0.246 0.000 0.979 251 V CB 1.629 33.527 31.823 0.125 0.000 1.039 251 V HN 0.882 nan 8.190 nan 0.000 0.452 252 K N 2.181 122.742 120.400 0.268 0.000 2.597 252 K HA 0.561 4.883 4.320 0.002 0.000 0.282 252 K C -3.115 173.670 176.600 0.308 0.000 0.975 252 K CA -1.655 54.785 56.287 0.255 0.000 0.867 252 K CB 2.276 34.935 32.500 0.266 0.000 1.465 252 K HN 0.455 nan 8.250 nan 0.000 0.417 253 P HA 0.141 nan 4.420 nan 0.000 0.273 253 P C 0.667 178.072 177.300 0.175 0.000 1.250 253 P CA -0.381 62.895 63.100 0.292 0.000 0.793 253 P CB 0.341 32.141 31.700 0.167 0.000 1.011 254 F N 1.284 121.093 119.950 -0.235 0.000 2.043 254 F HA -0.286 4.243 4.527 0.002 0.000 0.297 254 F C 2.099 177.762 175.800 -0.228 0.000 1.121 254 F CA 2.499 60.157 58.000 -0.570 0.000 1.199 254 F CB -1.335 37.196 39.000 -0.782 0.000 0.968 254 F HN 0.212 nan 8.300 nan 0.000 0.478 255 T N 0.162 114.629 114.554 -0.146 0.000 2.653 255 T HA -0.259 4.092 4.350 0.002 0.000 0.268 255 T C 1.625 176.204 174.700 -0.201 0.000 1.035 255 T CA 1.949 63.939 62.100 -0.183 0.000 1.154 255 T CB -0.392 68.472 68.868 -0.005 0.000 0.862 255 T HN 0.237 nan 8.240 nan 0.000 0.441 256 E N 1.189 121.332 120.200 -0.095 0.000 2.031 256 E HA 0.011 4.362 4.350 0.002 0.000 0.193 256 E C 2.455 179.016 176.600 -0.064 0.000 0.994 256 E CA 1.251 57.627 56.400 -0.040 0.000 0.800 256 E CB -0.755 28.965 29.700 0.034 0.000 0.752 256 E HN 0.499 nan 8.360 nan 0.000 0.447 257 A N 0.735 123.503 122.820 -0.088 0.000 1.908 257 A HA -0.321 4.000 4.320 0.002 0.000 0.218 257 A C 2.212 179.673 177.584 -0.205 0.000 1.181 257 A CA 2.026 54.012 52.037 -0.086 0.000 0.627 257 A CB -0.698 18.286 19.000 -0.027 0.000 0.818 257 A HN 0.326 nan 8.150 nan 0.000 0.445 258 Q N -1.023 118.519 119.800 -0.431 0.000 2.084 258 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 258 Q C 1.993 177.858 176.000 -0.225 0.000 0.978 258 Q CA 1.726 57.267 55.803 -0.437 0.000 0.844 258 Q CB -0.234 28.065 28.738 -0.733 0.000 0.898 258 Q HN 0.542 nan 8.270 nan 0.000 0.426 259 L N 0.538 121.657 121.223 -0.174 0.000 2.046 259 L HA -0.150 4.191 4.340 0.002 0.000 0.208 259 L C 2.059 178.903 176.870 -0.044 0.000 1.077 259 L CA 1.518 56.306 54.840 -0.087 0.000 0.747 259 L CB -0.497 41.527 42.059 -0.059 0.000 0.896 259 L HN 0.308 nan 8.230 nan 0.000 0.432 260 L N -1.495 119.712 121.223 -0.025 0.000 2.012 260 L HA -0.327 4.014 4.340 0.002 0.000 0.210 260 L C 2.609 179.489 176.870 0.016 0.000 1.073 260 L CA 1.739 56.594 54.840 0.025 0.000 0.748 260 L CB -0.778 41.320 42.059 0.066 0.000 0.891 260 L HN 0.409 nan 8.230 nan 0.000 0.431 261 c N -0.627 117.951 118.600 -0.038 0.000 2.432 261 c HA -0.161 4.411 4.570 0.002 0.000 0.277 261 c C 3.074 177.128 174.090 -0.060 0.000 1.249 261 c CA 1.400 57.685 56.329 -0.073 0.000 1.725 261 c CB -1.151 41.267 42.510 -0.152 0.000 2.028 261 c HN 0.682 nan 8.230 nan 0.000 0.477 262 T N -0.413 114.104 114.554 -0.062 0.000 2.746 262 T HA -0.263 4.088 4.350 0.002 0.000 0.267 262 T C 1.602 176.303 174.700 0.001 0.000 1.039 262 T CA 1.579 63.655 62.100 -0.040 0.000 1.142 262 T CB -0.552 68.289 68.868 -0.046 0.000 0.866 262 T HN 0.649 nan 8.240 nan 0.000 0.444 263 Q N 0.865 120.673 119.800 0.012 0.000 2.291 263 Q HA 0.217 4.558 4.340 0.002 0.000 0.205 263 Q C 2.449 178.487 176.000 0.064 0.000 0.970 263 Q CA 1.002 56.824 55.803 0.032 0.000 0.876 263 Q CB -0.266 28.489 28.738 0.029 0.000 0.935 263 Q HN 0.750 nan 8.270 nan 0.000 0.455 264 A N -0.181 122.698 122.820 0.099 0.000 2.238 264 A HA 0.284 4.605 4.320 0.002 0.000 0.208 264 A C 1.397 179.128 177.584 0.244 0.000 1.177 264 A CA 0.798 52.941 52.037 0.177 0.000 0.804 264 A CB -0.125 19.036 19.000 0.267 0.000 0.823 264 A HN 0.430 nan 8.150 nan 0.000 0.482 265 G N -2.774 106.122 108.800 0.160 0.000 2.141 265 G HA2 0.071 4.032 3.960 0.002 0.000 0.231 265 G HA3 0.071 4.032 3.960 0.002 0.000 0.231 265 G C 0.648 175.636 174.900 0.147 0.000 0.984 265 G CA 0.306 45.499 45.100 0.157 0.000 0.660 265 G HN 1.470 nan 8.290 nan 0.000 0.525 266 G N -0.950 107.854 108.800 0.006 0.000 3.195 266 G HA2 0.892 4.854 3.960 0.002 0.000 0.217 266 G HA3 0.892 4.854 3.960 0.002 0.000 0.217 266 G C -0.480 174.268 174.900 -0.254 0.000 1.166 266 G CA 0.526 45.452 45.100 -0.290 0.000 0.812 266 G HN 1.271 nan 8.290 nan 0.000 0.617 267 Q N -1.411 118.183 119.800 -0.343 0.000 2.630 267 Q HA 0.572 4.913 4.340 0.002 0.000 0.295 267 Q C -1.296 174.589 176.000 -0.191 0.000 0.944 267 Q CA -0.937 54.746 55.803 -0.201 0.000 0.766 267 Q CB 1.430 30.096 28.738 -0.119 0.000 1.471 267 Q HN 0.415 nan 8.270 nan 0.000 0.416 268 L N 1.500 122.657 121.223 -0.110 0.000 2.483 268 L HA 0.313 4.654 4.340 0.002 0.000 0.275 268 L C 0.437 177.311 176.870 0.007 0.000 1.220 268 L CA 0.034 54.841 54.840 -0.056 0.000 0.833 268 L CB 0.506 42.550 42.059 -0.026 0.000 1.102 268 L HN 0.880 nan 8.230 nan 0.000 0.490 269 A N 2.444 125.296 122.820 0.054 0.000 2.580 269 A HA 0.136 4.457 4.320 0.002 0.000 0.244 269 A C 0.331 177.994 177.584 0.131 0.000 1.045 269 A CA 0.279 52.423 52.037 0.178 0.000 0.761 269 A CB -0.158 18.843 19.000 0.002 0.000 0.962 269 A HN 0.645 nan 8.150 nan 0.000 0.512 270 S N 5.153 120.991 115.700 0.231 0.000 2.128 270 S HA 0.320 4.791 4.470 0.002 0.000 0.157 270 S C -2.723 172.027 174.600 0.250 0.000 1.650 270 S CA -0.805 57.506 58.200 0.186 0.000 1.269 270 S CB 0.624 63.896 63.200 0.119 0.000 1.227 270 S HN 0.726 nan 8.310 nan 0.000 0.405 271 P HA 0.108 nan 4.420 nan 0.000 0.262 271 P C -0.158 177.343 177.300 0.336 0.000 1.199 271 P CA 0.044 63.347 63.100 0.338 0.000 0.763 271 P CB 0.615 32.512 31.700 0.329 0.000 0.790 272 R N 1.331 121.903 120.500 0.120 0.000 2.432 272 R HA 0.199 4.541 4.340 0.002 0.000 0.260 272 R C 0.515 176.665 176.300 -0.249 0.000 0.935 272 R CA 0.035 56.179 56.100 0.075 0.000 1.080 272 R CB 0.395 30.704 30.300 0.016 0.000 1.155 272 R HN 0.656 nan 8.270 nan 0.000 0.531 273 S N -2.609 112.690 115.700 -0.668 0.000 2.587 273 S HA 0.446 4.917 4.470 0.002 0.000 0.269 273 S C 0.485 174.515 174.600 -0.949 0.000 1.154 273 S CA -0.455 57.227 58.200 -0.865 0.000 0.824 273 S CB 1.402 64.415 63.200 -0.311 0.000 1.118 273 S HN -0.040 nan 8.310 nan 0.000 0.462 274 A N 1.215 123.680 122.820 -0.592 0.000 1.940 274 A HA 0.223 4.544 4.320 0.002 0.000 0.219 274 A C 2.310 179.832 177.584 -0.103 0.000 1.176 274 A CA 2.275 54.201 52.037 -0.186 0.000 0.631 274 A CB -1.635 17.358 19.000 -0.011 0.000 0.814 274 A HN 1.638 nan 8.150 nan 0.000 0.446 275 A N -0.096 122.660 122.820 -0.106 0.000 1.858 275 A HA -0.197 4.124 4.320 0.002 0.000 0.216 275 A C 1.948 179.540 177.584 0.013 0.000 1.190 275 A CA 1.650 53.667 52.037 -0.034 0.000 0.617 275 A CB -0.581 18.400 19.000 -0.032 0.000 0.827 275 A HN 0.634 nan 8.150 nan 0.000 0.443 276 E N -0.693 119.511 120.200 0.008 0.000 2.110 276 E HA -0.212 4.139 4.350 0.002 0.000 0.193 276 E C 1.943 178.643 176.600 0.168 0.000 0.988 276 E CA 1.244 57.753 56.400 0.181 0.000 0.804 276 E CB -0.265 29.549 29.700 0.190 0.000 0.745 276 E HN 0.695 nan 8.360 nan 0.000 0.458 277 N N 0.646 119.384 118.700 0.064 0.000 2.166 277 N HA -0.136 4.606 4.740 0.002 0.000 0.186 277 N C 1.682 177.217 175.510 0.042 0.000 1.019 277 N CA 1.332 54.444 53.050 0.103 0.000 0.856 277 N CB -0.020 38.617 38.487 0.250 0.000 0.993 277 N HN 0.138 nan 8.380 nan 0.000 0.426 278 A N 0.210 123.055 122.820 0.042 0.000 1.930 278 A HA 0.069 4.390 4.320 0.002 0.000 0.217 278 A C 2.289 179.883 177.584 0.018 0.000 1.175 278 A CA 1.662 53.718 52.037 0.030 0.000 0.627 278 A CB -1.102 17.916 19.000 0.031 0.000 0.815 278 A HN 0.405 nan 8.150 nan 0.000 0.443 279 A N -0.365 122.484 122.820 0.048 0.000 1.877 279 A HA -0.050 4.271 4.320 0.002 0.000 0.216 279 A C 2.134 179.697 177.584 -0.035 0.000 1.186 279 A CA 1.759 53.844 52.037 0.080 0.000 0.620 279 A CB -0.645 18.495 19.000 0.234 0.000 0.822 279 A HN 0.723 nan 8.150 nan 0.000 0.443 280 L N -0.182 120.887 121.223 -0.257 0.000 2.046 280 L HA -0.186 4.155 4.340 0.002 0.000 0.208 280 L C 2.458 179.181 176.870 -0.246 0.000 1.077 280 L CA 2.583 57.093 54.840 -0.550 0.000 0.747 280 L CB -0.745 40.814 42.059 -0.833 0.000 0.896 280 L HN 0.594 nan 8.230 nan 0.000 0.432 281 Q N -1.009 118.715 119.800 -0.127 0.000 2.181 281 Q HA -0.266 4.075 4.340 0.002 0.000 0.205 281 Q C 2.145 178.122 176.000 -0.039 0.000 0.980 281 Q CA 1.893 57.664 55.803 -0.053 0.000 0.862 281 Q CB -0.061 28.677 28.738 0.000 0.000 0.905 281 Q HN 0.693 nan 8.270 nan 0.000 0.429 282 Q N -0.059 119.721 119.800 -0.033 0.000 2.084 282 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 282 Q C 2.244 178.228 176.000 -0.027 0.000 0.978 282 Q CA 1.346 57.141 55.803 -0.014 0.000 0.844 282 Q CB -0.091 28.649 28.738 0.004 0.000 0.898 282 Q HN 0.440 nan 8.270 nan 0.000 0.426 283 L N -0.057 121.137 121.223 -0.049 0.000 2.046 283 L HA -0.173 4.168 4.340 0.002 0.000 0.208 283 L C 2.404 179.238 176.870 -0.059 0.000 1.077 283 L CA 0.752 55.558 54.840 -0.056 0.000 0.747 283 L CB -0.533 41.483 42.059 -0.072 0.000 0.896 283 L HN 0.098 nan 8.230 nan 0.000 0.432 284 V N -0.637 119.236 119.914 -0.068 0.000 2.295 284 V HA -0.250 3.871 4.120 0.002 0.000 0.246 284 V C 2.439 178.518 176.094 -0.025 0.000 1.049 284 V CA 1.535 63.804 62.300 -0.052 0.000 1.024 284 V CB -0.308 31.485 31.823 -0.049 0.000 0.648 284 V HN 0.187 nan 8.190 nan 0.000 0.447 285 V N 0.236 120.140 119.914 -0.016 0.000 2.295 285 V HA -0.248 3.873 4.120 0.002 0.000 0.246 285 V C 2.732 178.821 176.094 -0.010 0.000 1.049 285 V CA 2.011 64.309 62.300 -0.005 0.000 1.024 285 V CB -1.128 30.696 31.823 0.002 0.000 0.648 285 V HN 0.558 nan 8.190 nan 0.000 0.447 286 A N -0.257 122.553 122.820 -0.016 0.000 1.908 286 A HA -0.213 4.108 4.320 0.002 0.000 0.218 286 A C 2.152 179.721 177.584 -0.025 0.000 1.181 286 A CA 1.761 53.786 52.037 -0.019 0.000 0.627 286 A CB -0.343 18.641 19.000 -0.028 0.000 0.818 286 A HN 0.441 nan 8.150 nan 0.000 0.445 287 K N -1.092 119.290 120.400 -0.031 0.000 2.400 287 K HA 0.006 4.327 4.320 0.002 0.000 0.194 287 K C 0.476 177.065 176.600 -0.019 0.000 1.033 287 K CA 0.542 56.811 56.287 -0.030 0.000 1.021 287 K CB -0.514 31.962 32.500 -0.040 0.000 0.808 287 K HN 0.547 nan 8.250 nan 0.000 0.505 288 N N 2.097 120.788 118.700 -0.015 0.000 2.727 288 N HA -0.171 4.570 4.740 0.002 0.000 0.249 288 N C -1.434 174.071 175.510 -0.008 0.000 1.048 288 N CA 0.608 53.653 53.050 -0.008 0.000 0.714 288 N CB -0.546 37.937 38.487 -0.007 0.000 0.959 288 N HN 0.104 nan 8.380 nan 0.000 0.544 289 E N -0.517 119.675 120.200 -0.013 0.000 2.281 289 E HA 0.493 4.845 4.350 0.002 0.000 0.266 289 E C -0.320 176.263 176.600 -0.028 0.000 0.893 289 E CA -0.371 56.018 56.400 -0.019 0.000 0.798 289 E CB 1.284 30.969 29.700 -0.025 0.000 1.245 289 E HN 0.394 nan 8.360 nan 0.000 0.410 290 A N 2.183 124.996 122.820 -0.012 0.000 2.520 290 A HA 0.544 4.865 4.320 0.002 0.000 0.235 290 A C 0.071 177.579 177.584 -0.127 0.000 1.065 290 A CA 0.426 52.451 52.037 -0.021 0.000 0.764 290 A CB 0.359 19.397 19.000 0.064 0.000 1.002 290 A HN 0.589 nan 8.150 nan 0.000 0.502 291 A N 0.962 123.686 122.820 -0.160 0.000 2.384 291 A HA 0.757 5.079 4.320 0.002 0.000 0.312 291 A C -0.731 176.737 177.584 -0.192 0.000 1.113 291 A CA -0.574 51.353 52.037 -0.182 0.000 0.779 291 A CB 0.568 19.492 19.000 -0.127 0.000 1.307 291 A HN 0.645 nan 8.150 nan 0.000 0.436 292 F N 0.634 120.549 119.950 -0.058 0.000 2.389 292 F HA 0.485 5.013 4.527 0.002 0.000 0.337 292 F C 0.572 176.318 175.800 -0.090 0.000 1.112 292 F CA -0.131 57.850 58.000 -0.031 0.000 1.192 292 F CB 0.772 39.838 39.000 0.111 0.000 1.185 292 F HN 0.351 nan 8.300 nan 0.000 0.552 293 L N 1.349 122.637 121.223 0.109 0.000 2.376 293 L HA 0.335 4.676 4.340 0.002 0.000 0.267 293 L C 1.226 178.152 176.870 0.094 0.000 1.035 293 L CA -0.472 54.322 54.840 -0.077 0.000 0.800 293 L CB 1.527 43.330 42.059 -0.427 0.000 1.290 293 L HN 0.688 nan 8.230 nan 0.000 0.462 294 S N -0.625 115.124 115.700 0.082 0.000 2.470 294 S HA 0.061 4.532 4.470 0.002 0.000 0.225 294 S C 0.640 175.361 174.600 0.202 0.000 1.006 294 S CA -0.018 58.299 58.200 0.194 0.000 0.934 294 S CB -0.142 63.147 63.200 0.148 0.000 0.778 294 S HN 0.418 nan 8.310 nan 0.000 0.517 295 M N 3.055 122.700 119.600 0.074 0.000 2.238 295 M HA 0.430 4.912 4.480 0.002 0.000 0.347 295 M C 0.371 176.728 176.300 0.094 0.000 1.173 295 M CA 0.438 55.770 55.300 0.054 0.000 1.147 295 M CB 0.865 33.429 32.600 -0.060 0.000 1.547 295 M HN 0.417 nan 8.290 nan 0.000 0.455 296 T N -2.249 112.364 114.554 0.099 0.000 2.853 296 T HA 0.567 4.918 4.350 0.002 0.000 0.311 296 T C -0.878 173.682 174.700 -0.233 0.000 1.307 296 T CA -0.975 61.111 62.100 -0.023 0.000 1.019 296 T CB 1.580 70.283 68.868 -0.275 0.000 1.264 296 T HN 0.756 nan 8.240 nan 0.000 0.497 297 D N 0.471 120.486 120.400 -0.642 0.000 2.772 297 D HA 0.228 4.869 4.640 0.002 0.000 0.272 297 D C 0.879 176.927 176.300 -0.420 0.000 1.314 297 D CA -0.489 53.065 54.000 -0.744 0.000 0.835 297 D CB 0.127 40.042 40.800 -1.476 0.000 1.080 297 D HN 0.355 nan 8.370 nan 0.000 0.482 298 S N 0.483 116.013 115.700 -0.283 0.000 2.382 298 S HA -0.148 4.323 4.470 0.002 0.000 0.228 298 S C 1.676 176.193 174.600 -0.137 0.000 1.027 298 S CA 0.894 58.981 58.200 -0.188 0.000 0.991 298 S CB 0.151 63.262 63.200 -0.150 0.000 0.823 298 S HN 0.432 nan 8.310 nan 0.000 0.469 299 K N 0.722 121.048 120.400 -0.124 0.000 1.991 299 K HA -0.015 4.306 4.320 0.002 0.000 0.207 299 K C -0.242 176.302 176.600 -0.093 0.000 1.045 299 K CA 1.074 57.310 56.287 -0.085 0.000 0.937 299 K CB 0.067 32.530 32.500 -0.061 0.000 0.720 299 K HN 0.170 nan 8.250 nan 0.000 0.438 300 T N 1.792 116.274 114.554 -0.120 0.000 2.892 300 T HA 0.103 4.454 4.350 0.002 0.000 0.311 300 T C -1.384 173.217 174.700 -0.164 0.000 1.033 300 T CA -0.596 61.437 62.100 -0.112 0.000 0.991 300 T CB 1.502 70.322 68.868 -0.080 0.000 0.981 300 T HN 0.158 nan 8.240 nan 0.000 0.457 301 E N 1.943 122.051 120.200 -0.153 0.000 2.608 301 E HA 0.288 4.639 4.350 0.002 0.000 0.259 301 E C 1.419 177.924 176.600 -0.158 0.000 0.951 301 E CA 1.753 58.046 56.400 -0.178 0.000 0.945 301 E CB -0.225 29.405 29.700 -0.117 0.000 0.916 301 E HN 0.886 nan 8.360 nan 0.000 0.477 302 G N 4.102 112.784 108.800 -0.196 0.000 2.217 302 G HA2 -0.334 3.627 3.960 0.002 0.000 0.246 302 G HA3 -0.334 3.627 3.960 0.002 0.000 0.246 302 G C 0.301 175.174 174.900 -0.046 0.000 0.990 302 G CA 0.436 45.483 45.100 -0.088 0.000 0.627 302 G HN 0.578 nan 8.290 nan 0.000 0.522 303 K N 0.571 120.887 120.400 -0.141 0.000 2.527 303 K HA 0.613 4.935 4.320 0.002 0.000 0.240 303 K C -0.574 175.957 176.600 -0.114 0.000 0.989 303 K CA -0.872 55.387 56.287 -0.046 0.000 0.985 303 K CB 0.079 32.556 32.500 -0.039 0.000 1.221 303 K HN 0.005 nan 8.250 nan 0.000 0.458 304 F N 1.894 121.862 119.950 0.031 0.000 2.443 304 F HA 0.189 4.717 4.527 0.002 0.000 0.353 304 F C 1.216 176.980 175.800 -0.060 0.000 1.101 304 F CA 0.324 58.338 58.000 0.023 0.000 1.226 304 F CB 1.302 40.394 39.000 0.153 0.000 1.140 304 F HN 0.414 nan 8.300 nan 0.000 0.557 305 T N -0.271 114.302 114.554 0.032 0.000 2.865 305 T HA 0.580 4.931 4.350 0.002 0.000 0.294 305 T C -0.868 173.776 174.700 -0.092 0.000 1.119 305 T CA -0.882 61.178 62.100 -0.067 0.000 1.007 305 T CB 1.084 69.954 68.868 0.003 0.000 1.225 305 T HN 0.249 nan 8.240 nan 0.000 0.515 306 Y N 0.811 121.173 120.300 0.103 0.000 2.289 306 Y HA 0.364 4.916 4.550 0.002 0.000 0.332 306 Y C -1.289 174.652 175.900 0.068 0.000 1.324 306 Y CA -1.858 56.293 58.100 0.084 0.000 1.478 306 Y CB -0.039 38.465 38.460 0.072 0.000 1.378 306 Y HN 0.443 nan 8.280 nan 0.000 0.558 307 P HA -0.191 nan 4.420 nan 0.000 0.218 307 P C 1.653 179.022 177.300 0.116 0.000 1.148 307 P CA 2.242 65.430 63.100 0.147 0.000 0.822 307 P CB 0.085 31.848 31.700 0.105 0.000 0.784 308 T N -2.796 111.838 114.554 0.133 0.000 2.737 308 T HA 0.028 4.379 4.350 0.002 0.000 0.265 308 T C 1.515 176.274 174.700 0.098 0.000 1.038 308 T CA 2.222 64.379 62.100 0.096 0.000 1.144 308 T CB -0.635 68.282 68.868 0.082 0.000 0.866 308 T HN 0.247 nan 8.240 nan 0.000 0.434 309 G N 0.567 109.447 108.800 0.134 0.000 2.813 309 G HA2 -0.086 3.875 3.960 0.002 0.000 0.194 309 G HA3 -0.086 3.875 3.960 0.002 0.000 0.194 309 G C -0.037 174.932 174.900 0.115 0.000 1.010 309 G CA 0.136 45.296 45.100 0.099 0.000 0.771 309 G HN 0.803 nan 8.290 nan 0.000 0.485 310 E N 1.627 121.932 120.200 0.173 0.000 2.408 310 E HA 0.603 4.954 4.350 0.002 0.000 0.259 310 E C 0.096 176.812 176.600 0.194 0.000 1.110 310 E CA 0.106 56.620 56.400 0.191 0.000 0.929 310 E CB 0.784 30.623 29.700 0.231 0.000 0.971 310 E HN 0.102 nan 8.360 nan 0.000 0.438 311 S N 1.150 116.934 115.700 0.140 0.000 2.614 311 S HA 0.173 4.644 4.470 0.002 0.000 0.265 311 S C 0.458 175.106 174.600 0.081 0.000 1.303 311 S CA -0.774 57.472 58.200 0.077 0.000 1.000 311 S CB 0.326 63.577 63.200 0.084 0.000 0.935 311 S HN 0.349 nan 8.310 nan 0.000 0.551 312 L N 1.908 123.110 121.223 -0.035 0.000 2.514 312 L HA 0.049 4.390 4.340 0.002 0.000 0.280 312 L C 1.253 178.246 176.870 0.205 0.000 1.223 312 L CA -0.173 54.658 54.840 -0.014 0.000 0.864 312 L CB 0.258 42.335 42.059 0.030 0.000 1.118 312 L HN 0.658 nan 8.230 nan 0.000 0.494 313 V N 0.500 120.629 119.914 0.359 0.000 3.605 313 V HA 0.255 4.376 4.120 0.002 0.000 0.284 313 V C -0.290 175.978 176.094 0.290 0.000 1.386 313 V CA -0.127 62.343 62.300 0.284 0.000 1.053 313 V CB -0.170 31.819 31.823 0.277 0.000 0.857 313 V HN 0.691 nan 8.190 nan 0.000 0.436 314 Y N 0.892 121.287 120.300 0.158 0.000 2.558 314 Y HA 0.709 5.260 4.550 0.002 0.000 0.333 314 Y C -0.886 174.968 175.900 -0.077 0.000 1.125 314 Y CA -0.081 58.047 58.100 0.047 0.000 1.039 314 Y CB 1.881 40.394 38.460 0.089 0.000 1.331 314 Y HN 0.278 nan 8.280 nan 0.000 0.456 315 S N 3.201 118.078 115.700 -1.371 0.000 2.550 315 S HA 0.480 4.952 4.470 0.002 0.000 0.270 315 S C -1.622 171.738 174.600 -2.067 0.000 1.145 315 S CA -0.880 56.227 58.200 -1.822 0.000 0.852 315 S CB 1.836 64.447 63.200 -0.981 0.000 1.119 315 S HN 0.732 nan 8.310 nan 0.000 0.465 316 N N 0.301 117.462 118.700 -2.566 0.000 2.628 316 N HA 0.310 5.051 4.740 0.002 0.000 0.299 316 N C -1.583 173.288 175.510 -1.064 0.000 1.834 316 N CA -0.552 51.592 53.050 -1.511 0.000 0.871 316 N CB 0.120 37.890 38.487 -1.195 0.000 1.377 316 N HN 0.722 nan 8.380 nan 0.000 0.493 317 W N 1.577 122.464 121.300 -0.689 0.000 2.231 317 W HA 0.347 5.008 4.660 0.002 0.000 0.341 317 W C 1.138 177.557 176.519 -0.167 0.000 1.298 317 W CA -0.679 56.487 57.345 -0.297 0.000 1.266 317 W CB 0.474 29.800 29.460 -0.222 0.000 1.172 317 W HN 0.153 nan 8.180 nan 0.000 0.568 318 A N 4.668 127.633 122.820 0.241 0.000 2.366 318 A HA 0.381 4.702 4.320 0.002 0.000 0.249 318 A C -2.207 175.456 177.584 0.133 0.000 1.084 318 A CA -1.344 50.805 52.037 0.187 0.000 0.794 318 A CB -0.460 18.720 19.000 0.299 0.000 1.034 318 A HN 0.416 nan 8.150 nan 0.000 0.491 319 P HA 0.229 nan 4.420 nan 0.000 0.262 319 P C 1.004 178.324 177.300 0.033 0.000 1.182 319 P CA 2.027 65.154 63.100 0.044 0.000 0.761 319 P CB 0.530 32.250 31.700 0.033 0.000 0.795 320 G N 1.568 110.365 108.800 -0.004 0.000 2.225 320 G HA2 -0.197 3.764 3.960 0.002 0.000 0.254 320 G HA3 -0.197 3.764 3.960 0.002 0.000 0.254 320 G C 0.124 174.983 174.900 -0.069 0.000 0.988 320 G CA -0.224 44.860 45.100 -0.028 0.000 0.625 320 G HN 0.523 nan 8.290 nan 0.000 0.527 321 E N 1.584 121.743 120.200 -0.068 0.000 2.248 321 E HA 0.485 4.836 4.350 0.002 0.000 0.272 321 E C -2.338 173.914 176.600 -0.580 0.000 1.008 321 E CA -1.879 54.412 56.400 -0.183 0.000 0.856 321 E CB 1.523 31.244 29.700 0.036 0.000 1.120 321 E HN 0.298 nan 8.360 nan 0.000 0.397 322 P HA 0.132 nan 4.420 nan 0.000 0.280 322 P C -0.093 177.032 177.300 -0.292 0.000 1.244 322 P CA -0.269 62.413 63.100 -0.696 0.000 0.784 322 P CB 0.660 31.756 31.700 -1.008 0.000 0.913 323 N N 0.693 119.314 118.700 -0.132 0.000 2.171 323 N HA -0.010 4.731 4.740 0.002 0.000 0.212 323 N C 0.052 175.547 175.510 -0.024 0.000 1.184 323 N CA -0.223 52.787 53.050 -0.068 0.000 0.888 323 N CB -0.739 37.725 38.487 -0.039 0.000 1.038 323 N HN 0.255 nan 8.380 nan 0.000 0.517 324 D N 1.075 121.476 120.400 0.003 0.000 2.704 324 D HA -0.221 4.420 4.640 0.002 0.000 0.232 324 D C -0.982 175.327 176.300 0.014 0.000 1.183 324 D CA 0.654 54.666 54.000 0.020 0.000 0.647 324 D CB -1.160 39.639 40.800 -0.001 0.000 1.013 324 D HN 0.327 nan 8.370 nan 0.000 0.415 325 D N -0.041 120.374 120.400 0.025 0.000 2.487 325 D HA 0.303 4.944 4.640 0.002 0.000 0.243 325 D C 1.672 177.985 176.300 0.023 0.000 1.154 325 D CA 1.637 55.652 54.000 0.024 0.000 0.876 325 D CB 0.353 41.175 40.800 0.036 0.000 1.161 325 D HN 0.618 nan 8.370 nan 0.000 0.478 326 G N 2.664 111.472 108.800 0.014 0.000 2.184 326 G HA2 -0.276 3.685 3.960 0.002 0.000 0.264 326 G HA3 -0.276 3.685 3.960 0.002 0.000 0.264 326 G C 1.009 175.913 174.900 0.007 0.000 0.975 326 G CA 0.435 45.542 45.100 0.013 0.000 0.642 326 G HN 1.340 nan 8.290 nan 0.000 0.536 327 G N -1.089 107.712 108.800 0.003 0.000 2.168 327 G HA2 0.078 4.039 3.960 0.002 0.000 0.257 327 G HA3 0.078 4.039 3.960 0.002 0.000 0.257 327 G C 0.692 175.587 174.900 -0.007 0.000 0.997 327 G CA 1.659 46.755 45.100 -0.006 0.000 0.708 327 G HN 2.434 nan 8.290 nan 0.000 0.520 328 S N -1.265 114.437 115.700 0.003 0.000 2.694 328 S HA 0.499 4.970 4.470 0.002 0.000 0.232 328 S C -0.392 174.219 174.600 0.018 0.000 1.017 328 S CA -0.408 57.793 58.200 0.003 0.000 1.139 328 S CB 0.602 63.807 63.200 0.007 0.000 1.247 328 S HN 0.407 nan 8.310 nan 0.000 0.452 329 E N 1.260 121.477 120.200 0.028 0.000 2.255 329 E HA 0.295 4.646 4.350 0.002 0.000 0.245 329 E C -0.865 175.782 176.600 0.079 0.000 0.909 329 E CA -0.458 55.983 56.400 0.068 0.000 0.747 329 E CB 1.016 30.775 29.700 0.098 0.000 1.215 329 E HN 0.253 nan 8.360 nan 0.000 0.424 330 D N 0.934 121.346 120.400 0.019 0.000 2.433 330 D HA 0.088 4.729 4.640 0.002 0.000 0.211 330 D C 0.311 176.605 176.300 -0.010 0.000 1.114 330 D CA 0.059 54.024 54.000 -0.057 0.000 0.837 330 D CB 0.417 41.114 40.800 -0.172 0.000 0.984 330 D HN 0.247 nan 8.370 nan 0.000 0.505 331 c N 0.133 118.738 118.600 0.009 0.000 2.451 331 c HA 0.715 5.286 4.570 0.002 0.000 0.391 331 c C 0.136 174.330 174.090 0.173 0.000 1.286 331 c CA -0.566 55.710 56.329 -0.088 0.000 1.935 331 c CB 2.129 44.428 42.510 -0.352 0.000 2.188 331 c HN -0.084 nan 8.230 nan 0.000 0.523 332 V N 1.479 121.470 119.914 0.127 0.000 2.638 332 V HA 0.455 4.576 4.120 0.002 0.000 0.306 332 V C -0.493 175.612 176.094 0.018 0.000 1.052 332 V CA -0.414 61.908 62.300 0.036 0.000 0.885 332 V CB 1.624 33.310 31.823 -0.229 0.000 0.999 332 V HN 0.983 nan 8.190 nan 0.000 0.424 333 E N 4.939 125.068 120.200 -0.119 0.000 2.244 333 E HA 0.755 5.106 4.350 0.002 0.000 0.266 333 E C -1.185 175.146 176.600 -0.448 0.000 0.914 333 E CA -0.840 55.405 56.400 -0.257 0.000 0.794 333 E CB 3.197 32.734 29.700 -0.271 0.000 1.210 333 E HN 0.631 nan 8.360 nan 0.000 0.414 334 I N 3.024 123.361 120.570 -0.389 0.000 2.406 334 I HA 0.348 4.520 4.170 0.002 0.000 0.290 334 I C -1.205 174.808 176.117 -0.172 0.000 0.999 334 I CA -0.990 60.115 61.300 -0.325 0.000 1.124 334 I CB 0.513 38.368 38.000 -0.242 0.000 1.289 334 I HN 0.511 nan 8.210 nan 0.000 0.441 335 F N 3.886 123.848 119.950 0.021 0.000 2.399 335 F HA 0.202 4.730 4.527 0.002 0.000 0.313 335 F C 2.142 177.941 175.800 -0.002 0.000 1.202 335 F CA -0.453 57.548 58.000 0.003 0.000 1.192 335 F CB 0.324 39.339 39.000 0.025 0.000 1.256 335 F HN 0.582 nan 8.300 nan 0.000 0.558 336 T N -2.403 112.277 114.554 0.210 0.000 2.929 336 T HA -0.193 4.158 4.350 0.002 0.000 0.271 336 T C 1.231 175.991 174.700 0.099 0.000 1.085 336 T CA 1.240 63.398 62.100 0.097 0.000 1.125 336 T CB -0.610 68.289 68.868 0.051 0.000 0.874 336 T HN 0.608 nan 8.240 nan 0.000 0.494 337 N N 1.541 120.331 118.700 0.150 0.000 2.461 337 N HA 0.148 4.889 4.740 0.002 0.000 0.188 337 N C 1.651 177.238 175.510 0.129 0.000 1.134 337 N CA 0.928 54.050 53.050 0.119 0.000 0.878 337 N CB -0.425 38.130 38.487 0.113 0.000 0.972 337 N HN 0.644 nan 8.380 nan 0.000 0.456 338 G N -0.028 108.861 108.800 0.148 0.000 2.241 338 G HA2 -0.271 3.690 3.960 0.002 0.000 0.244 338 G HA3 -0.271 3.690 3.960 0.002 0.000 0.244 338 G C -0.018 174.985 174.900 0.171 0.000 0.998 338 G CA 0.222 45.401 45.100 0.132 0.000 0.621 338 G HN 0.393 nan 8.290 nan 0.000 0.519 339 K N 0.022 120.534 120.400 0.186 0.000 2.258 339 K HA 0.376 4.697 4.320 0.002 0.000 0.264 339 K C 0.018 176.697 176.600 0.131 0.000 1.007 339 K CA -0.301 56.075 56.287 0.148 0.000 0.941 339 K CB 0.532 33.167 32.500 0.225 0.000 0.966 339 K HN 0.248 nan 8.250 nan 0.000 0.480 340 W N 0.688 121.833 121.300 -0.257 0.000 2.516 340 W HA 0.336 4.997 4.660 0.002 0.000 0.343 340 W C 0.414 176.814 176.519 -0.198 0.000 1.094 340 W CA -0.745 56.360 57.345 -0.400 0.000 1.250 340 W CB 0.073 29.144 29.460 -0.648 0.000 1.308 340 W HN 0.538 nan 8.180 nan 0.000 0.588 341 N N 1.423 120.104 118.700 -0.032 0.000 2.369 341 N HA 0.143 4.885 4.740 0.002 0.000 0.287 341 N C -1.604 174.013 175.510 0.179 0.000 1.067 341 N CA -0.505 52.612 53.050 0.111 0.000 0.888 341 N CB 1.263 39.729 38.487 -0.035 0.000 1.616 341 N HN 0.325 nan 8.380 nan 0.000 0.482 342 D N 1.630 122.174 120.400 0.239 0.000 2.351 342 D HA 0.355 4.996 4.640 0.002 0.000 0.251 342 D C -0.259 176.144 176.300 0.172 0.000 1.137 342 D CA 0.003 54.136 54.000 0.223 0.000 0.879 342 D CB 1.247 42.185 40.800 0.230 0.000 1.181 342 D HN 0.431 nan 8.370 nan 0.000 0.448 343 R N 0.857 121.467 120.500 0.184 0.000 2.808 343 R HA 0.660 5.001 4.340 0.002 0.000 0.272 343 R C -1.203 175.205 176.300 0.181 0.000 0.995 343 R CA -0.811 55.392 56.100 0.170 0.000 0.917 343 R CB 1.723 32.120 30.300 0.162 0.000 1.217 343 R HN 0.544 nan 8.270 nan 0.000 0.471 344 A N 1.519 124.429 122.820 0.150 0.000 2.546 344 A HA 0.078 4.399 4.320 0.002 0.000 0.243 344 A C 0.939 178.631 177.584 0.179 0.000 1.063 344 A CA 0.015 52.126 52.037 0.123 0.000 0.757 344 A CB -0.323 18.737 19.000 0.101 0.000 0.991 344 A HN 0.966 nan 8.150 nan 0.000 0.503 345 c N 2.291 120.930 118.600 0.064 0.000 2.422 345 c HA -0.014 4.558 4.570 0.002 0.000 0.286 345 c C 2.526 176.696 174.090 0.132 0.000 1.412 345 c CA 0.915 57.236 56.329 -0.012 0.000 1.786 345 c CB -1.429 40.981 42.510 -0.168 0.000 1.835 345 c HN 0.998 nan 8.230 nan 0.000 0.533 346 G N 0.173 109.059 108.800 0.143 0.000 2.650 346 G HA2 -0.019 3.942 3.960 0.002 0.000 0.214 346 G HA3 -0.019 3.942 3.960 0.002 0.000 0.214 346 G C 0.607 175.630 174.900 0.205 0.000 1.136 346 G CA 0.229 45.418 45.100 0.149 0.000 0.789 346 G HN 0.473 nan 8.290 nan 0.000 0.536 347 E N 0.685 121.052 120.200 0.278 0.000 2.392 347 E HA 0.229 4.580 4.350 0.002 0.000 0.259 347 E C -0.150 176.638 176.600 0.314 0.000 1.108 347 E CA 0.130 56.673 56.400 0.238 0.000 0.916 347 E CB 0.824 30.631 29.700 0.178 0.000 0.989 347 E HN 0.218 nan 8.360 nan 0.000 0.432 348 K N 2.446 122.943 120.400 0.162 0.000 2.213 348 K HA 0.406 4.728 4.320 0.002 0.000 0.270 348 K C 0.181 176.769 176.600 -0.020 0.000 1.002 348 K CA -0.643 55.737 56.287 0.154 0.000 0.868 348 K CB 1.324 33.895 32.500 0.118 0.000 1.093 348 K HN 0.120 nan 8.250 nan 0.000 0.454 349 R N 1.501 121.941 120.500 -0.099 0.000 2.888 349 R HA 0.347 4.688 4.340 0.002 0.000 0.264 349 R C -0.763 175.485 176.300 -0.085 0.000 1.045 349 R CA -1.390 54.535 56.100 -0.291 0.000 0.962 349 R CB 0.909 30.653 30.300 -0.928 0.000 1.210 349 R HN 0.432 nan 8.270 nan 0.000 0.479 350 L N 1.400 122.563 121.223 -0.100 0.000 2.540 350 L HA 0.032 4.373 4.340 0.002 0.000 0.276 350 L C -0.546 176.294 176.870 -0.049 0.000 1.212 350 L CA 0.417 55.218 54.840 -0.064 0.000 0.893 350 L CB 0.495 42.505 42.059 -0.082 0.000 1.138 350 L HN 0.254 nan 8.230 nan 0.000 0.491 351 V N 6.548 126.405 119.914 -0.094 0.000 2.408 351 V HA 0.352 4.473 4.120 0.002 0.000 0.267 351 V C -0.124 175.894 176.094 -0.127 0.000 1.047 351 V CA -0.386 61.856 62.300 -0.097 0.000 0.937 351 V CB 1.133 32.838 31.823 -0.196 0.000 0.999 351 V HN 0.548 nan 8.190 nan 0.000 0.472 352 V N 4.851 124.729 119.914 -0.061 0.000 2.525 352 V HA 0.418 4.540 4.120 0.002 0.000 0.299 352 V C -0.133 175.960 176.094 -0.002 0.000 1.034 352 V CA -0.497 61.782 62.300 -0.036 0.000 0.863 352 V CB 1.713 33.498 31.823 -0.063 0.000 0.999 352 V HN 0.959 nan 8.190 nan 0.000 0.423 353 c N 3.547 122.153 118.600 0.010 0.000 2.407 353 c HA 0.825 5.396 4.570 0.002 0.000 0.366 353 c C 0.149 174.163 174.090 -0.126 0.000 1.213 353 c CA -0.684 55.567 56.329 -0.130 0.000 2.011 353 c CB 1.346 43.684 42.510 -0.288 0.000 2.306 353 c HN 1.020 nan 8.230 nan 0.000 0.527 354 E N 0.239 120.196 120.200 -0.406 0.000 2.266 354 E HA 0.782 5.133 4.350 0.002 0.000 0.268 354 E C -1.711 174.467 176.600 -0.704 0.000 0.879 354 E CA -0.359 55.817 56.400 -0.375 0.000 0.762 354 E CB 1.370 30.905 29.700 -0.276 0.000 1.199 354 E HN 0.511 nan 8.360 nan 0.000 0.422 355 F N 0.000 119.876 119.950 -0.124 0.000 2.286 355 F HA 0.000 4.528 4.527 0.002 0.000 0.279 355 F CA 0.000 57.950 58.000 -0.084 0.000 1.383 355 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574