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_A 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 0.837 116.535 115.700 -0.003 0.000 2.631 206 S HA 0.047 4.519 4.470 0.003 0.000 0.217 206 S C 1.393 175.991 174.600 -0.004 0.000 0.958 206 S CA 0.725 58.923 58.200 -0.004 0.000 0.920 206 S CB -0.243 62.955 63.200 -0.004 0.000 0.776 206 S HN 1.173 nan 8.310 nan 0.000 0.517 207 L N 2.074 123.295 121.223 -0.004 0.000 2.201 207 L HA 0.131 4.473 4.340 0.003 0.000 0.212 207 L C 2.546 179.414 176.870 -0.004 0.000 1.105 207 L CA 1.372 56.210 54.840 -0.004 0.000 0.775 207 L CB -0.601 41.455 42.059 -0.004 0.000 0.913 207 L HN 0.265 nan 8.230 nan 0.000 0.440 208 R N -0.731 119.767 120.500 -0.003 0.000 2.115 208 R HA -0.105 4.236 4.340 0.003 0.000 0.230 208 R C 1.828 178.127 176.300 -0.003 0.000 1.111 208 R CA 1.233 57.332 56.100 -0.003 0.000 0.976 208 R CB -0.067 30.231 30.300 -0.002 0.000 0.870 208 R HN 0.500 nan 8.270 nan 0.000 0.445 209 Q N 0.008 119.806 119.800 -0.003 0.000 2.269 209 Q HA -0.097 4.245 4.340 0.003 0.000 0.201 209 Q C 1.839 177.836 176.000 -0.005 0.000 0.946 209 Q CA 0.908 56.708 55.803 -0.004 0.000 0.877 209 Q CB -0.122 28.614 28.738 -0.004 0.000 0.963 209 Q HN 0.481 nan 8.270 nan 0.000 0.472 210 Q N 0.400 120.197 119.800 -0.005 0.000 2.123 210 Q HA -0.071 4.271 4.340 0.003 0.000 0.199 210 Q C 1.914 177.911 176.000 -0.005 0.000 0.966 210 Q CA 0.922 56.721 55.803 -0.006 0.000 0.845 210 Q CB 0.362 29.096 28.738 -0.006 0.000 0.907 210 Q HN 0.152 nan 8.270 nan 0.000 0.439 211 V N 0.714 120.625 119.914 -0.004 0.000 2.453 211 V HA -0.188 3.934 4.120 0.003 0.000 0.247 211 V C 2.025 178.118 176.094 -0.002 0.000 1.048 211 V CA 1.869 64.167 62.300 -0.003 0.000 1.049 211 V CB -0.423 31.398 31.823 -0.003 0.000 0.672 211 V HN 0.351 nan 8.190 nan 0.000 0.457 212 E N 0.685 120.884 120.200 -0.002 0.000 2.077 212 E HA -0.183 4.169 4.350 0.003 0.000 0.193 212 E C 2.193 178.792 176.600 -0.001 0.000 0.989 212 E CA 1.573 57.973 56.400 -0.001 0.000 0.800 212 E CB -0.440 29.259 29.700 -0.002 0.000 0.746 212 E HN 0.535 nan 8.360 nan 0.000 0.452 213 A N 0.135 122.953 122.820 -0.004 0.000 1.851 213 A HA -0.185 4.137 4.320 0.003 0.000 0.216 213 A C 2.106 179.688 177.584 -0.004 0.000 1.195 213 A CA 1.601 53.633 52.037 -0.007 0.000 0.622 213 A CB -0.919 18.075 19.000 -0.010 0.000 0.831 213 A HN 0.304 nan 8.150 nan 0.000 0.444 214 L N -0.317 120.904 121.223 -0.003 0.000 2.127 214 L HA -0.219 4.122 4.340 0.003 0.000 0.211 214 L C 2.648 179.521 176.870 0.005 0.000 1.089 214 L CA 2.054 56.893 54.840 -0.001 0.000 0.757 214 L CB -0.774 41.283 42.059 -0.004 0.000 0.899 214 L HN 0.523 nan 8.230 nan 0.000 0.434 215 Q N -1.051 118.752 119.800 0.005 0.000 2.096 215 Q HA -0.195 4.146 4.340 0.003 0.000 0.204 215 Q C 2.159 178.171 176.000 0.020 0.000 0.982 215 Q CA 1.604 57.413 55.803 0.010 0.000 0.850 215 Q CB -0.386 28.357 28.738 0.008 0.000 0.901 215 Q HN 0.611 nan 8.270 nan 0.000 0.422 216 G N -0.115 108.695 108.800 0.017 0.000 2.402 216 G HA2 -0.251 3.710 3.960 0.003 0.000 0.216 216 G HA3 -0.251 3.710 3.960 0.003 0.000 0.216 216 G C 1.165 176.094 174.900 0.048 0.000 1.162 216 G CA 0.465 45.581 45.100 0.027 0.000 0.777 216 G HN 0.327 nan 8.290 nan 0.000 0.539 217 Q N -0.121 119.697 119.800 0.031 0.000 2.046 217 Q HA -0.047 4.295 4.340 0.003 0.000 0.200 217 Q C 2.845 178.893 176.000 0.081 0.000 0.975 217 Q CA 1.293 57.125 55.803 0.049 0.000 0.836 217 Q CB -0.293 28.455 28.738 0.017 0.000 0.896 217 Q HN 0.364 nan 8.270 nan 0.000 0.428 218 V N 1.427 121.368 119.914 0.045 0.000 2.343 218 V HA -0.285 3.837 4.120 0.003 0.000 0.247 218 V C 2.153 178.275 176.094 0.047 0.000 1.051 218 V CA 1.885 64.204 62.300 0.032 0.000 1.036 218 V CB -0.534 31.296 31.823 0.011 0.000 0.654 218 V HN 0.390 nan 8.190 nan 0.000 0.451 219 Q N -0.889 118.947 119.800 0.060 0.000 2.119 219 Q HA -0.226 4.116 4.340 0.003 0.000 0.201 219 Q C 2.214 178.267 176.000 0.087 0.000 0.972 219 Q CA 1.770 57.610 55.803 0.063 0.000 0.847 219 Q CB -0.269 28.502 28.738 0.056 0.000 0.903 219 Q HN 0.807 nan 8.270 nan 0.000 0.433 220 H N 0.638 119.721 119.070 0.022 0.000 2.387 220 H HA -0.121 4.437 4.556 0.003 0.000 0.299 220 H C 1.825 177.178 175.328 0.043 0.000 1.090 220 H CA 1.233 57.299 56.048 0.029 0.000 1.332 220 H CB 0.012 29.785 29.762 0.020 0.000 1.386 220 H HN 0.141 nan 8.280 nan 0.000 0.516 221 L N 0.444 121.698 121.223 0.052 0.000 2.072 221 L HA -0.106 4.235 4.340 0.003 0.000 0.205 221 L C 2.209 179.097 176.870 0.030 0.000 1.079 221 L CA 1.574 56.419 54.840 0.008 0.000 0.752 221 L CB -0.618 41.455 42.059 0.024 0.000 0.906 221 L HN 0.366 nan 8.230 nan 0.000 0.436 222 Q N -0.884 118.940 119.800 0.041 0.000 2.135 222 Q HA -0.207 4.135 4.340 0.003 0.000 0.204 222 Q C 2.210 178.269 176.000 0.098 0.000 0.981 222 Q CA 1.687 57.540 55.803 0.083 0.000 0.856 222 Q CB -0.313 28.458 28.738 0.055 0.000 0.902 222 Q HN 0.689 nan 8.270 nan 0.000 0.425 223 A N 0.863 123.699 122.820 0.027 0.000 1.872 223 A HA -0.055 4.267 4.320 0.003 0.000 0.214 223 A C 2.278 179.867 177.584 0.009 0.000 1.187 223 A CA 1.427 53.466 52.037 0.003 0.000 0.614 223 A CB -0.741 18.239 19.000 -0.034 0.000 0.826 223 A HN 0.391 nan 8.150 nan 0.000 0.442 224 A N -1.173 121.627 122.820 -0.033 0.000 1.902 224 A HA -0.050 4.272 4.320 0.003 0.000 0.217 224 A C 2.045 179.746 177.584 0.194 0.000 1.181 224 A CA 1.644 53.712 52.037 0.052 0.000 0.623 224 A CB -0.742 18.220 19.000 -0.063 0.000 0.818 224 A HN 0.628 nan 8.150 nan 0.000 0.443 225 F N 0.879 120.838 119.950 0.015 0.000 2.134 225 F HA -0.140 4.389 4.527 0.003 0.000 0.299 225 F C 2.732 178.571 175.800 0.065 0.000 1.097 225 F CA 1.651 59.674 58.000 0.038 0.000 1.264 225 F CB -0.522 38.475 39.000 -0.004 0.000 1.001 225 F HN 0.239 nan 8.300 nan 0.000 0.479 226 S N -0.503 115.202 115.700 0.009 0.000 2.382 226 S HA -0.279 4.193 4.470 0.003 0.000 0.228 226 S C 2.168 176.697 174.600 -0.118 0.000 1.027 226 S CA 1.631 59.779 58.200 -0.087 0.000 0.991 226 S CB -0.570 62.633 63.200 0.004 0.000 0.823 226 S HN 0.696 nan 8.310 nan 0.000 0.469 227 Q N -1.169 118.599 119.800 -0.053 0.000 2.046 227 Q HA -0.128 4.214 4.340 0.003 0.000 0.200 227 Q C 1.675 177.577 176.000 -0.164 0.000 0.975 227 Q CA 1.599 57.346 55.803 -0.094 0.000 0.836 227 Q CB -0.290 28.406 28.738 -0.070 0.000 0.896 227 Q HN 0.723 nan 8.270 nan 0.000 0.428 228 Y N 0.731 120.935 120.300 -0.160 0.000 2.421 228 Y HA -0.122 4.430 4.550 0.003 0.000 0.292 228 Y C 2.300 178.067 175.900 -0.222 0.000 1.136 228 Y CA 1.358 59.366 58.100 -0.154 0.000 1.255 228 Y CB 0.057 38.448 38.460 -0.114 0.000 0.991 228 Y HN 0.105 nan 8.280 nan 0.000 0.552 229 K N 0.527 120.777 120.400 -0.249 0.000 2.062 229 K HA -0.151 4.171 4.320 0.003 0.000 0.205 229 K C 1.929 178.440 176.600 -0.149 0.000 1.051 229 K CA 1.231 57.340 56.287 -0.297 0.000 0.941 229 K CB 0.021 32.236 32.500 -0.475 0.000 0.719 229 K HN 0.155 nan 8.250 nan 0.000 0.440 230 K N 0.223 120.543 120.400 -0.134 0.000 2.057 230 K HA -0.100 4.222 4.320 0.003 0.000 0.207 230 K C 2.001 178.574 176.600 -0.044 0.000 1.049 230 K CA 1.328 57.567 56.287 -0.080 0.000 0.931 230 K CB -0.051 32.391 32.500 -0.096 0.000 0.714 230 K HN 0.003 nan 8.250 nan 0.000 0.440 231 V N 1.566 121.425 119.914 -0.092 0.000 2.343 231 V HA -0.246 3.876 4.120 0.003 0.000 0.247 231 V C 2.349 178.456 176.094 0.023 0.000 1.051 231 V CA 2.065 64.331 62.300 -0.056 0.000 1.036 231 V CB -0.427 31.281 31.823 -0.192 0.000 0.654 231 V HN 0.366 nan 8.190 nan 0.000 0.451 232 E N 0.683 120.879 120.200 -0.007 0.000 2.085 232 E HA -0.210 4.142 4.350 0.003 0.000 0.194 232 E C 1.909 178.521 176.600 0.021 0.000 0.994 232 E CA 1.654 58.058 56.400 0.008 0.000 0.801 232 E CB -0.411 29.278 29.700 -0.018 0.000 0.743 232 E HN 0.601 nan 8.360 nan 0.000 0.453 233 L N -0.367 120.876 121.223 0.033 0.000 2.478 233 L HA 0.078 4.420 4.340 0.003 0.000 0.223 233 L C 0.599 177.524 176.870 0.092 0.000 1.140 233 L CA -0.252 54.620 54.840 0.053 0.000 0.842 233 L CB -0.174 41.915 42.059 0.050 0.000 0.953 233 L HN 0.103 nan 8.230 nan 0.000 0.452 234 F N 3.351 123.283 119.950 -0.029 0.000 2.411 234 F HA 0.350 4.878 4.527 0.002 0.000 0.355 234 F C -1.690 174.098 175.800 -0.020 0.000 1.117 234 F CA -2.349 55.636 58.000 -0.025 0.000 1.139 234 F CB 0.939 39.916 39.000 -0.037 0.000 1.120 234 F HN -0.177 nan 8.300 nan 0.000 0.493 235 P HA 0.195 nan 4.420 nan 0.000 0.290 235 P C -0.588 176.561 177.300 -0.252 0.000 1.447 235 P CA 0.149 62.850 63.100 -0.666 0.000 1.127 235 P CB 0.430 31.539 31.700 -0.985 0.000 1.555 236 N N 0.322 118.926 118.700 -0.161 0.000 2.235 236 N HA 0.168 4.910 4.740 0.003 0.000 0.209 236 N C 0.800 176.303 175.510 -0.012 0.000 1.122 236 N CA 0.317 53.317 53.050 -0.083 0.000 0.845 236 N CB 1.267 39.703 38.487 -0.084 0.000 1.004 236 N HN 0.204 nan 8.380 nan 0.000 0.499 237 G N -0.242 108.569 108.800 0.019 0.000 2.605 237 G HA2 0.588 4.549 3.960 0.003 0.000 0.296 237 G HA3 0.588 4.549 3.960 0.003 0.000 0.296 237 G C -1.178 173.782 174.900 0.100 0.000 1.304 237 G CA -0.217 44.929 45.100 0.078 0.000 0.941 237 G HN -0.159 nan 8.290 nan 0.000 0.475 238 Q N -0.129 119.763 119.800 0.152 0.000 2.268 238 Q HA 0.473 4.815 4.340 0.003 0.000 0.266 238 Q C -1.039 175.041 176.000 0.134 0.000 1.006 238 Q CA -0.612 55.285 55.803 0.157 0.000 0.824 238 Q CB 2.031 30.894 28.738 0.209 0.000 1.306 238 Q HN 0.573 nan 8.270 nan 0.000 0.424 239 S N 1.360 117.103 115.700 0.073 0.000 2.462 239 S HA 0.718 5.190 4.470 0.003 0.000 0.294 239 S C -1.026 173.581 174.600 0.012 0.000 1.144 239 S CA -0.504 57.707 58.200 0.018 0.000 1.088 239 S CB 0.989 64.194 63.200 0.008 0.000 1.009 239 S HN 0.398 nan 8.310 nan 0.000 0.484 240 V N 6.218 126.108 119.914 -0.039 0.000 2.610 240 V HA 0.673 4.795 4.120 0.003 0.000 0.298 240 V C 0.544 176.599 176.094 -0.064 0.000 1.067 240 V CA 0.763 63.045 62.300 -0.029 0.000 0.894 240 V CB 0.465 32.293 31.823 0.007 0.000 1.015 240 V HN 1.516 nan 8.190 nan 0.000 0.432 241 G N 6.118 114.894 108.800 -0.038 0.000 2.583 241 G HA2 -0.286 3.676 3.960 0.003 0.000 0.292 241 G HA3 -0.286 3.676 3.960 0.003 0.000 0.292 241 G C 0.395 175.269 174.900 -0.043 0.000 1.203 241 G CA 0.806 45.882 45.100 -0.041 0.000 0.987 241 G HN 0.920 nan 8.290 nan 0.000 0.554 242 E N 0.786 120.955 120.200 -0.052 0.000 2.474 242 E HA 0.172 4.524 4.350 0.003 0.000 0.195 242 E C 1.017 177.576 176.600 -0.068 0.000 1.039 242 E CA 0.182 56.557 56.400 -0.041 0.000 0.881 242 E CB 0.358 30.039 29.700 -0.030 0.000 0.970 242 E HN 0.435 nan 8.360 nan 0.000 0.486 243 K N 1.478 121.801 120.400 -0.130 0.000 2.110 243 K HA 0.406 4.728 4.320 0.003 0.000 0.263 243 K C -0.845 175.610 176.600 -0.243 0.000 0.975 243 K CA -0.337 55.816 56.287 -0.224 0.000 0.895 243 K CB 0.860 33.135 32.500 -0.375 0.000 1.060 243 K HN -0.089 nan 8.250 nan 0.000 0.448 244 I N 4.199 124.639 120.570 -0.217 0.000 2.478 244 I HA 0.274 4.446 4.170 0.003 0.000 0.287 244 I C -1.114 174.953 176.117 -0.083 0.000 1.042 244 I CA -0.846 60.396 61.300 -0.097 0.000 1.067 244 I CB 1.200 39.238 38.000 0.064 0.000 1.233 244 I HN 0.487 nan 8.210 nan 0.000 0.431 245 F N 5.336 125.327 119.950 0.069 0.000 2.399 245 F HA 0.568 5.096 4.527 0.001 0.000 0.334 245 F C 0.254 176.100 175.800 0.077 0.000 1.097 245 F CA -0.668 57.356 58.000 0.040 0.000 1.076 245 F CB 1.404 40.406 39.000 0.004 0.000 1.162 245 F HN 0.262 nan 8.300 nan 0.000 0.495 246 K N 1.266 121.846 120.400 0.301 0.000 2.553 246 K HA 0.342 4.664 4.320 0.003 0.000 0.250 246 K C -1.030 175.630 176.600 0.101 0.000 0.953 246 K CA -0.476 55.929 56.287 0.197 0.000 0.800 246 K CB 1.931 34.575 32.500 0.241 0.000 1.243 246 K HN 0.686 nan 8.250 nan 0.000 0.435 247 T N 1.757 116.318 114.554 0.011 0.000 2.909 247 T HA 0.441 4.793 4.350 0.003 0.000 0.286 247 T C 0.967 175.578 174.700 -0.148 0.000 1.002 247 T CA 0.038 62.091 62.100 -0.079 0.000 1.074 247 T CB 1.303 70.111 68.868 -0.100 0.000 0.984 247 T HN 0.647 nan 8.240 nan 0.000 0.495 248 A N 2.543 125.180 122.820 -0.306 0.000 2.119 248 A HA 0.422 4.744 4.320 0.003 0.000 0.216 248 A C 1.902 179.145 177.584 -0.567 0.000 1.152 248 A CA 1.043 52.760 52.037 -0.533 0.000 0.708 248 A CB -0.942 17.433 19.000 -1.042 0.000 0.805 248 A HN 1.853 nan 8.150 nan 0.000 0.460 249 G N -1.995 106.570 108.800 -0.392 0.000 2.199 249 G HA2 -0.253 3.709 3.960 0.003 0.000 0.254 249 G HA3 -0.253 3.709 3.960 0.003 0.000 0.254 249 G C 0.100 174.951 174.900 -0.080 0.000 0.982 249 G CA 0.562 45.548 45.100 -0.190 0.000 0.632 249 G HN 1.306 nan 8.290 nan 0.000 0.529 250 F N -0.429 119.525 119.950 0.007 0.000 2.664 250 F HA 0.870 5.399 4.527 0.004 0.000 0.329 250 F C 0.110 175.919 175.800 0.015 0.000 1.090 250 F CA -1.846 56.159 58.000 0.009 0.000 0.978 250 F CB 0.951 39.958 39.000 0.012 0.000 1.378 250 F HN 0.558 nan 8.300 nan 0.000 0.495 251 V N -0.448 119.695 119.914 0.380 0.000 2.713 251 V HA 0.850 4.972 4.120 0.003 0.000 0.307 251 V C -0.745 175.527 176.094 0.297 0.000 1.052 251 V CA -0.765 61.687 62.300 0.253 0.000 0.967 251 V CB 1.456 33.355 31.823 0.127 0.000 1.019 251 V HN 0.846 nan 8.190 nan 0.000 0.459 252 K N 2.409 122.970 120.400 0.268 0.000 2.575 252 K HA 0.578 4.900 4.320 0.003 0.000 0.279 252 K C -3.108 173.674 176.600 0.302 0.000 0.969 252 K CA -1.773 54.657 56.287 0.238 0.000 0.868 252 K CB 2.405 35.052 32.500 0.244 0.000 1.457 252 K HN 0.433 nan 8.250 nan 0.000 0.426 253 P HA 0.148 nan 4.420 nan 0.000 0.272 253 P C 0.664 178.067 177.300 0.171 0.000 1.240 253 P CA -0.385 62.887 63.100 0.287 0.000 0.791 253 P CB 0.346 32.143 31.700 0.161 0.000 0.978 254 F N 1.273 121.071 119.950 -0.254 0.000 2.065 254 F HA -0.282 4.246 4.527 0.002 0.000 0.298 254 F C 2.051 177.702 175.800 -0.248 0.000 1.112 254 F CA 2.442 60.072 58.000 -0.617 0.000 1.212 254 F CB -1.218 37.267 39.000 -0.858 0.000 0.975 254 F HN 0.202 nan 8.300 nan 0.000 0.476 255 T N -0.033 114.449 114.554 -0.119 0.000 2.720 255 T HA -0.226 4.126 4.350 0.003 0.000 0.268 255 T C 1.621 176.210 174.700 -0.186 0.000 1.037 255 T CA 1.915 63.914 62.100 -0.169 0.000 1.144 255 T CB -0.355 68.513 68.868 -0.000 0.000 0.864 255 T HN 0.278 nan 8.240 nan 0.000 0.444 256 E N 1.070 121.217 120.200 -0.088 0.000 2.106 256 E HA 0.072 4.423 4.350 0.003 0.000 0.192 256 E C 2.366 178.937 176.600 -0.049 0.000 0.984 256 E CA 0.992 57.367 56.400 -0.041 0.000 0.806 256 E CB -0.384 29.328 29.700 0.019 0.000 0.750 256 E HN 0.496 nan 8.360 nan 0.000 0.458 257 A N 0.678 123.447 122.820 -0.085 0.000 1.898 257 A HA -0.250 4.072 4.320 0.003 0.000 0.216 257 A C 2.168 179.639 177.584 -0.187 0.000 1.181 257 A CA 1.620 53.618 52.037 -0.066 0.000 0.620 257 A CB -0.512 18.484 19.000 -0.006 0.000 0.819 257 A HN 0.265 nan 8.150 nan 0.000 0.442 258 Q N -0.899 118.656 119.800 -0.409 0.000 2.084 258 Q HA -0.178 4.164 4.340 0.003 0.000 0.202 258 Q C 1.968 177.841 176.000 -0.211 0.000 0.978 258 Q CA 1.689 57.240 55.803 -0.418 0.000 0.844 258 Q CB -0.218 28.091 28.738 -0.714 0.000 0.898 258 Q HN 0.521 nan 8.270 nan 0.000 0.426 259 L N 0.528 121.654 121.223 -0.161 0.000 2.056 259 L HA -0.131 4.210 4.340 0.003 0.000 0.207 259 L C 2.021 178.872 176.870 -0.032 0.000 1.078 259 L CA 1.460 56.255 54.840 -0.077 0.000 0.749 259 L CB -0.423 41.604 42.059 -0.053 0.000 0.901 259 L HN 0.298 nan 8.230 nan 0.000 0.433 260 L N -1.608 119.607 121.223 -0.013 0.000 2.012 260 L HA -0.305 4.037 4.340 0.003 0.000 0.210 260 L C 2.593 179.484 176.870 0.035 0.000 1.073 260 L CA 1.600 56.464 54.840 0.040 0.000 0.748 260 L CB -0.769 41.344 42.059 0.090 0.000 0.891 260 L HN 0.389 nan 8.230 nan 0.000 0.431 261 c N -0.616 117.973 118.600 -0.019 0.000 2.453 261 c HA -0.153 4.419 4.570 0.003 0.000 0.277 261 c C 3.088 177.165 174.090 -0.022 0.000 1.262 261 c CA 1.409 57.710 56.329 -0.047 0.000 1.718 261 c CB -1.102 41.327 42.510 -0.135 0.000 2.031 261 c HN 0.675 nan 8.230 nan 0.000 0.480 262 T N -0.591 113.942 114.554 -0.035 0.000 2.746 262 T HA -0.248 4.104 4.350 0.003 0.000 0.267 262 T C 1.615 176.331 174.700 0.027 0.000 1.039 262 T CA 1.496 63.589 62.100 -0.012 0.000 1.142 262 T CB -0.564 68.287 68.868 -0.028 0.000 0.866 262 T HN 0.634 nan 8.240 nan 0.000 0.444 263 Q N 0.917 120.735 119.800 0.030 0.000 2.291 263 Q HA 0.145 4.487 4.340 0.003 0.000 0.206 263 Q C 2.410 178.456 176.000 0.076 0.000 0.976 263 Q CA 1.154 56.983 55.803 0.044 0.000 0.875 263 Q CB -0.311 28.450 28.738 0.038 0.000 0.927 263 Q HN 0.761 nan 8.270 nan 0.000 0.450 264 A N -0.389 122.504 122.820 0.121 0.000 2.251 264 A HA 0.303 4.625 4.320 0.003 0.000 0.209 264 A C 1.379 179.127 177.584 0.273 0.000 1.187 264 A CA 0.725 52.882 52.037 0.200 0.000 0.823 264 A CB -0.107 19.085 19.000 0.320 0.000 0.846 264 A HN 0.425 nan 8.150 nan 0.000 0.486 265 G N -2.534 106.381 108.800 0.193 0.000 2.141 265 G HA2 0.043 4.005 3.960 0.003 0.000 0.242 265 G HA3 0.043 4.005 3.960 0.003 0.000 0.242 265 G C 0.667 175.701 174.900 0.224 0.000 0.982 265 G CA 0.405 45.615 45.100 0.182 0.000 0.662 265 G HN 1.453 nan 8.290 nan 0.000 0.527 266 G N -0.975 107.905 108.800 0.134 0.000 3.247 266 G HA2 0.903 4.865 3.960 0.003 0.000 0.199 266 G HA3 0.903 4.865 3.960 0.003 0.000 0.199 266 G C -0.448 174.347 174.900 -0.175 0.000 1.172 266 G CA 0.520 45.534 45.100 -0.142 0.000 0.844 266 G HN 1.331 nan 8.290 nan 0.000 0.619 267 Q N -1.384 118.247 119.800 -0.282 0.000 2.630 267 Q HA 0.556 4.898 4.340 0.003 0.000 0.295 267 Q C -1.275 174.621 176.000 -0.173 0.000 0.944 267 Q CA -0.946 54.757 55.803 -0.167 0.000 0.766 267 Q CB 1.344 30.027 28.738 -0.091 0.000 1.471 267 Q HN 0.416 nan 8.270 nan 0.000 0.416 268 L N 1.488 122.647 121.223 -0.106 0.000 2.499 268 L HA 0.310 4.651 4.340 0.003 0.000 0.281 268 L C 0.502 177.369 176.870 -0.005 0.000 1.234 268 L CA 0.058 54.858 54.840 -0.066 0.000 0.839 268 L CB 0.368 42.400 42.059 -0.044 0.000 1.104 268 L HN 0.877 nan 8.230 nan 0.000 0.500 269 A N 2.335 125.170 122.820 0.025 0.000 2.567 269 A HA 0.199 4.521 4.320 0.003 0.000 0.240 269 A C 0.237 177.886 177.584 0.107 0.000 1.053 269 A CA 0.178 52.295 52.037 0.133 0.000 0.755 269 A CB -0.122 18.817 19.000 -0.101 0.000 0.978 269 A HN 0.644 nan 8.150 nan 0.000 0.507 270 S N 4.995 120.824 115.700 0.215 0.000 2.158 270 S HA 0.348 4.820 4.470 0.003 0.000 0.160 270 S C -2.804 171.943 174.600 0.245 0.000 1.693 270 S CA -0.837 57.472 58.200 0.181 0.000 1.251 270 S CB 0.832 64.100 63.200 0.113 0.000 1.153 270 S HN 0.706 nan 8.310 nan 0.000 0.439 271 P HA 0.153 nan 4.420 nan 0.000 0.265 271 P C -0.236 177.277 177.300 0.355 0.000 1.222 271 P CA -0.106 63.202 63.100 0.347 0.000 0.767 271 P CB 0.530 32.456 31.700 0.377 0.000 0.801 272 R N 1.498 122.082 120.500 0.141 0.000 2.468 272 R HA 0.225 4.566 4.340 0.003 0.000 0.280 272 R C 0.511 176.732 176.300 -0.132 0.000 0.963 272 R CA -0.036 56.133 56.100 0.115 0.000 1.083 272 R CB 0.279 30.593 30.300 0.023 0.000 1.200 272 R HN 0.632 nan 8.270 nan 0.000 0.541 273 S N -2.618 112.753 115.700 -0.549 0.000 2.615 273 S HA 0.431 4.903 4.470 0.003 0.000 0.268 273 S C 0.405 174.387 174.600 -1.031 0.000 1.146 273 S CA -0.471 57.256 58.200 -0.788 0.000 0.818 273 S CB 1.254 64.280 63.200 -0.291 0.000 1.111 273 S HN -0.043 nan 8.310 nan 0.000 0.465 274 A N 0.892 123.311 122.820 -0.667 0.000 1.972 274 A HA 0.325 4.647 4.320 0.003 0.000 0.219 274 A C 2.275 179.771 177.584 -0.146 0.000 1.169 274 A CA 2.022 53.887 52.037 -0.286 0.000 0.635 274 A CB -1.565 17.399 19.000 -0.059 0.000 0.810 274 A HN 1.604 nan 8.150 nan 0.000 0.446 275 A N 0.051 122.792 122.820 -0.131 0.000 1.877 275 A HA -0.183 4.139 4.320 0.003 0.000 0.216 275 A C 1.937 179.522 177.584 0.002 0.000 1.186 275 A CA 1.610 53.618 52.037 -0.048 0.000 0.620 275 A CB -0.547 18.427 19.000 -0.044 0.000 0.822 275 A HN 0.620 nan 8.150 nan 0.000 0.443 276 E N -0.654 119.543 120.200 -0.006 0.000 2.106 276 E HA -0.202 4.150 4.350 0.003 0.000 0.192 276 E C 1.939 178.658 176.600 0.198 0.000 0.984 276 E CA 1.167 57.666 56.400 0.164 0.000 0.806 276 E CB -0.247 29.550 29.700 0.162 0.000 0.750 276 E HN 0.674 nan 8.360 nan 0.000 0.458 277 N N 0.836 119.578 118.700 0.071 0.000 2.120 277 N HA -0.143 4.599 4.740 0.003 0.000 0.188 277 N C 1.708 177.264 175.510 0.077 0.000 1.024 277 N CA 1.469 54.595 53.050 0.127 0.000 0.852 277 N CB -0.079 38.542 38.487 0.223 0.000 1.003 277 N HN 0.136 nan 8.380 nan 0.000 0.424 278 A N 0.204 123.060 122.820 0.059 0.000 1.933 278 A HA 0.023 4.345 4.320 0.003 0.000 0.218 278 A C 2.294 179.907 177.584 0.048 0.000 1.175 278 A CA 1.816 53.882 52.037 0.048 0.000 0.628 278 A CB -1.147 17.875 19.000 0.037 0.000 0.814 278 A HN 0.424 nan 8.150 nan 0.000 0.444 279 A N -0.419 122.452 122.820 0.085 0.000 1.877 279 A HA -0.035 4.287 4.320 0.003 0.000 0.216 279 A C 2.127 179.734 177.584 0.037 0.000 1.186 279 A CA 1.736 53.847 52.037 0.124 0.000 0.620 279 A CB -0.645 18.513 19.000 0.264 0.000 0.822 279 A HN 0.751 nan 8.150 nan 0.000 0.443 280 L N -0.141 121.003 121.223 -0.132 0.000 2.083 280 L HA -0.173 4.169 4.340 0.003 0.000 0.209 280 L C 2.426 179.182 176.870 -0.190 0.000 1.083 280 L CA 2.545 57.123 54.840 -0.437 0.000 0.752 280 L CB -0.741 40.875 42.059 -0.739 0.000 0.899 280 L HN 0.599 nan 8.230 nan 0.000 0.433 281 Q N -1.007 118.747 119.800 -0.077 0.000 2.181 281 Q HA -0.262 4.079 4.340 0.003 0.000 0.205 281 Q C 2.141 178.131 176.000 -0.016 0.000 0.980 281 Q CA 1.826 57.616 55.803 -0.022 0.000 0.862 281 Q CB -0.048 28.706 28.738 0.026 0.000 0.905 281 Q HN 0.692 nan 8.270 nan 0.000 0.429 282 Q N -0.042 119.752 119.800 -0.009 0.000 2.061 282 Q HA -0.176 4.166 4.340 0.003 0.000 0.204 282 Q C 2.206 178.199 176.000 -0.011 0.000 0.984 282 Q CA 1.454 57.259 55.803 0.004 0.000 0.846 282 Q CB -0.088 28.665 28.738 0.026 0.000 0.902 282 Q HN 0.429 nan 8.270 nan 0.000 0.421 283 L N -0.175 121.028 121.223 -0.034 0.000 2.056 283 L HA -0.160 4.182 4.340 0.003 0.000 0.207 283 L C 2.369 179.208 176.870 -0.052 0.000 1.078 283 L CA 0.635 55.447 54.840 -0.046 0.000 0.749 283 L CB -0.452 41.567 42.059 -0.066 0.000 0.901 283 L HN 0.094 nan 8.230 nan 0.000 0.433 284 V N -0.637 119.241 119.914 -0.060 0.000 2.295 284 V HA -0.247 3.875 4.120 0.003 0.000 0.246 284 V C 2.436 178.519 176.094 -0.019 0.000 1.049 284 V CA 1.518 63.791 62.300 -0.045 0.000 1.024 284 V CB -0.253 31.547 31.823 -0.038 0.000 0.648 284 V HN 0.187 nan 8.190 nan 0.000 0.447 285 V N 0.239 120.148 119.914 -0.008 0.000 2.343 285 V HA -0.252 3.870 4.120 0.003 0.000 0.247 285 V C 2.708 178.798 176.094 -0.005 0.000 1.051 285 V CA 1.996 64.296 62.300 0.001 0.000 1.036 285 V CB -1.088 30.741 31.823 0.009 0.000 0.654 285 V HN 0.562 nan 8.190 nan 0.000 0.451 286 A N -0.384 122.429 122.820 -0.011 0.000 1.908 286 A HA -0.195 4.127 4.320 0.003 0.000 0.218 286 A C 2.193 179.763 177.584 -0.023 0.000 1.181 286 A CA 1.643 53.670 52.037 -0.016 0.000 0.627 286 A CB -0.314 18.671 19.000 -0.025 0.000 0.818 286 A HN 0.433 nan 8.150 nan 0.000 0.445 287 K N -1.195 119.188 120.400 -0.028 0.000 2.400 287 K HA 0.000 4.322 4.320 0.003 0.000 0.194 287 K C 0.406 176.996 176.600 -0.017 0.000 1.033 287 K CA 0.558 56.828 56.287 -0.028 0.000 1.021 287 K CB -0.393 32.084 32.500 -0.038 0.000 0.808 287 K HN 0.540 nan 8.250 nan 0.000 0.505 288 N N 2.074 120.767 118.700 -0.013 0.000 2.738 288 N HA -0.165 4.577 4.740 0.003 0.000 0.249 288 N C -1.468 174.038 175.510 -0.006 0.000 1.047 288 N CA 0.590 53.636 53.050 -0.006 0.000 0.707 288 N CB -0.552 37.932 38.487 -0.006 0.000 0.937 288 N HN 0.092 nan 8.380 nan 0.000 0.545 289 E N -0.513 119.681 120.200 -0.010 0.000 2.274 289 E HA 0.504 4.856 4.350 0.003 0.000 0.269 289 E C -0.357 176.230 176.600 -0.022 0.000 0.891 289 E CA -0.358 56.033 56.400 -0.014 0.000 0.784 289 E CB 1.337 31.026 29.700 -0.020 0.000 1.225 289 E HN 0.394 nan 8.360 nan 0.000 0.412 290 A N 2.099 124.916 122.820 -0.005 0.000 2.520 290 A HA 0.537 4.859 4.320 0.003 0.000 0.235 290 A C 0.073 177.584 177.584 -0.121 0.000 1.065 290 A CA 0.447 52.476 52.037 -0.013 0.000 0.764 290 A CB 0.327 19.368 19.000 0.069 0.000 1.002 290 A HN 0.579 nan 8.150 nan 0.000 0.502 291 A N 1.147 123.873 122.820 -0.156 0.000 2.384 291 A HA 0.759 5.081 4.320 0.003 0.000 0.312 291 A C -0.693 176.772 177.584 -0.198 0.000 1.113 291 A CA -0.563 51.368 52.037 -0.177 0.000 0.779 291 A CB 0.542 19.462 19.000 -0.132 0.000 1.307 291 A HN 0.646 nan 8.150 nan 0.000 0.436 292 F N 0.656 120.571 119.950 -0.058 0.000 2.389 292 F HA 0.483 5.012 4.527 0.003 0.000 0.337 292 F C 0.595 176.339 175.800 -0.095 0.000 1.112 292 F CA -0.124 57.858 58.000 -0.031 0.000 1.192 292 F CB 0.797 39.865 39.000 0.113 0.000 1.185 292 F HN 0.354 nan 8.300 nan 0.000 0.552 293 L N 1.242 122.534 121.223 0.115 0.000 2.376 293 L HA 0.331 4.672 4.340 0.003 0.000 0.267 293 L C 1.227 178.166 176.870 0.115 0.000 1.035 293 L CA -0.459 54.342 54.840 -0.065 0.000 0.800 293 L CB 1.504 43.320 42.059 -0.405 0.000 1.290 293 L HN 0.689 nan 8.230 nan 0.000 0.462 294 S N -0.664 115.095 115.700 0.098 0.000 2.470 294 S HA 0.065 4.537 4.470 0.003 0.000 0.225 294 S C 0.604 175.349 174.600 0.241 0.000 1.006 294 S CA -0.034 58.289 58.200 0.205 0.000 0.934 294 S CB -0.120 63.171 63.200 0.151 0.000 0.778 294 S HN 0.419 nan 8.310 nan 0.000 0.517 295 M N 2.952 122.627 119.600 0.125 0.000 2.233 295 M HA 0.459 4.941 4.480 0.003 0.000 0.350 295 M C 0.353 176.740 176.300 0.144 0.000 1.176 295 M CA 0.301 55.668 55.300 0.112 0.000 1.150 295 M CB 1.065 33.682 32.600 0.028 0.000 1.530 295 M HN 0.382 nan 8.290 nan 0.000 0.459 296 T N -2.482 112.141 114.554 0.116 0.000 2.843 296 T HA 0.591 4.943 4.350 0.003 0.000 0.302 296 T C -0.791 173.727 174.700 -0.303 0.000 1.232 296 T CA -0.940 61.141 62.100 -0.032 0.000 1.009 296 T CB 1.593 70.315 68.868 -0.244 0.000 1.254 296 T HN 0.762 nan 8.240 nan 0.000 0.504 297 D N 0.354 120.322 120.400 -0.721 0.000 2.670 297 D HA 0.228 4.870 4.640 0.003 0.000 0.255 297 D C 0.921 176.966 176.300 -0.426 0.000 1.286 297 D CA -0.482 53.031 54.000 -0.813 0.000 0.830 297 D CB 0.090 39.988 40.800 -1.504 0.000 1.065 297 D HN 0.354 nan 8.370 nan 0.000 0.486 298 S N 0.604 116.132 115.700 -0.286 0.000 2.382 298 S HA -0.163 4.309 4.470 0.003 0.000 0.228 298 S C 1.697 176.215 174.600 -0.137 0.000 1.027 298 S CA 1.017 59.106 58.200 -0.185 0.000 0.991 298 S CB 0.094 63.210 63.200 -0.141 0.000 0.823 298 S HN 0.420 nan 8.310 nan 0.000 0.469 299 K N 0.615 120.940 120.400 -0.125 0.000 2.031 299 K HA -0.019 4.302 4.320 0.003 0.000 0.205 299 K C -0.312 176.232 176.600 -0.094 0.000 1.049 299 K CA 1.078 57.313 56.287 -0.087 0.000 0.939 299 K CB 0.142 32.604 32.500 -0.064 0.000 0.717 299 K HN 0.185 nan 8.250 nan 0.000 0.438 300 T N 1.582 116.061 114.554 -0.124 0.000 3.008 300 T HA 0.081 4.433 4.350 0.003 0.000 0.328 300 T C -1.548 173.054 174.700 -0.164 0.000 1.020 300 T CA -0.650 61.381 62.100 -0.114 0.000 1.043 300 T CB 1.458 70.276 68.868 -0.084 0.000 1.010 300 T HN 0.130 nan 8.240 nan 0.000 0.466 301 E N 1.906 122.015 120.200 -0.152 0.000 2.765 301 E HA 0.242 4.594 4.350 0.003 0.000 0.256 301 E C 1.430 177.934 176.600 -0.160 0.000 0.935 301 E CA 1.866 58.163 56.400 -0.173 0.000 0.954 301 E CB -0.389 29.244 29.700 -0.112 0.000 0.908 301 E HN 0.917 nan 8.360 nan 0.000 0.500 302 G N 4.270 112.945 108.800 -0.210 0.000 2.258 302 G HA2 -0.322 3.640 3.960 0.003 0.000 0.233 302 G HA3 -0.322 3.640 3.960 0.003 0.000 0.233 302 G C 0.264 175.127 174.900 -0.062 0.000 1.006 302 G CA 0.335 45.375 45.100 -0.100 0.000 0.620 302 G HN 0.613 nan 8.290 nan 0.000 0.511 303 K N 0.817 121.122 120.400 -0.158 0.000 2.347 303 K HA 0.609 4.931 4.320 0.003 0.000 0.262 303 K C -0.676 175.832 176.600 -0.153 0.000 1.052 303 K CA -0.852 55.397 56.287 -0.064 0.000 0.946 303 K CB -0.037 32.432 32.500 -0.051 0.000 1.220 303 K HN 0.004 nan 8.250 nan 0.000 0.450 304 F N 2.138 122.110 119.950 0.036 0.000 2.412 304 F HA 0.183 4.713 4.527 0.005 0.000 0.348 304 F C 1.114 176.872 175.800 -0.070 0.000 1.102 304 F CA 0.279 58.295 58.000 0.026 0.000 1.196 304 F CB 1.436 40.534 39.000 0.163 0.000 1.144 304 F HN 0.465 nan 8.300 nan 0.000 0.541 305 T N -0.381 114.179 114.554 0.009 0.000 2.883 305 T HA 0.577 4.929 4.350 0.003 0.000 0.296 305 T C -0.960 173.677 174.700 -0.106 0.000 1.117 305 T CA -0.921 61.116 62.100 -0.105 0.000 1.006 305 T CB 1.071 69.923 68.868 -0.027 0.000 1.191 305 T HN 0.229 nan 8.240 nan 0.000 0.508 306 Y N 0.834 121.198 120.300 0.106 0.000 2.295 306 Y HA 0.362 4.914 4.550 0.002 0.000 0.331 306 Y C -1.351 174.591 175.900 0.071 0.000 1.311 306 Y CA -1.981 56.172 58.100 0.089 0.000 1.430 306 Y CB -0.103 38.404 38.460 0.078 0.000 1.339 306 Y HN 0.439 nan 8.280 nan 0.000 0.552 307 P HA -0.188 nan 4.420 nan 0.000 0.218 307 P C 1.245 178.614 177.300 0.116 0.000 1.146 307 P CA 2.397 65.584 63.100 0.145 0.000 0.813 307 P CB -0.055 31.710 31.700 0.108 0.000 0.778 308 T N -5.922 108.715 114.554 0.138 0.000 3.067 308 T HA 0.228 4.579 4.350 0.003 0.000 0.261 308 T C 1.628 176.387 174.700 0.099 0.000 1.110 308 T CA 0.909 63.070 62.100 0.102 0.000 1.113 308 T CB -0.603 68.321 68.868 0.094 0.000 0.917 308 T HN 0.236 nan 8.240 nan 0.000 0.499 309 G N 0.989 109.860 108.800 0.118 0.000 2.218 309 G HA2 -0.227 3.735 3.960 0.003 0.000 0.216 309 G HA3 -0.227 3.735 3.960 0.003 0.000 0.216 309 G C -0.129 174.828 174.900 0.095 0.000 0.994 309 G CA 0.081 45.230 45.100 0.082 0.000 0.637 309 G HN 0.858 nan 8.290 nan 0.000 0.505 310 E N 1.790 122.088 120.200 0.163 0.000 2.392 310 E HA 0.474 4.825 4.350 0.003 0.000 0.264 310 E C 1.138 177.823 176.600 0.142 0.000 1.024 310 E CA 0.262 56.777 56.400 0.191 0.000 0.903 310 E CB 0.422 30.293 29.700 0.285 0.000 0.963 310 E HN 0.570 nan 8.360 nan 0.000 0.432 311 S N 4.182 119.938 115.700 0.093 0.000 2.593 311 S HA 0.185 4.657 4.470 0.003 0.000 0.269 311 S C 0.521 175.122 174.600 0.002 0.000 1.334 311 S CA -0.900 57.314 58.200 0.023 0.000 1.015 311 S CB 0.465 63.698 63.200 0.055 0.000 0.912 311 S HN 0.505 nan 8.310 nan 0.000 0.541 312 L N 2.029 123.188 121.223 -0.105 0.000 2.559 312 L HA 0.054 4.396 4.340 0.003 0.000 0.282 312 L C 1.407 178.387 176.870 0.184 0.000 1.232 312 L CA -0.410 54.391 54.840 -0.065 0.000 0.885 312 L CB 0.149 42.215 42.059 0.012 0.000 1.131 312 L HN 0.822 nan 8.230 nan 0.000 0.498 313 V N 0.628 120.759 119.914 0.362 0.000 3.643 313 V HA 0.220 4.342 4.120 0.003 0.000 0.280 313 V C -0.172 176.098 176.094 0.294 0.000 1.351 313 V CA -0.025 62.448 62.300 0.288 0.000 1.073 313 V CB -0.424 31.567 31.823 0.280 0.000 0.863 313 V HN 0.714 nan 8.190 nan 0.000 0.436 314 Y N 0.722 121.117 120.300 0.158 0.000 2.558 314 Y HA 0.677 5.228 4.550 0.001 0.000 0.333 314 Y C -0.851 175.004 175.900 -0.075 0.000 1.125 314 Y CA -0.120 58.006 58.100 0.042 0.000 1.039 314 Y CB 1.778 40.282 38.460 0.073 0.000 1.331 314 Y HN 0.249 nan 8.280 nan 0.000 0.456 315 S N 3.143 118.027 115.700 -1.360 0.000 2.570 315 S HA 0.523 4.995 4.470 0.003 0.000 0.270 315 S C -1.620 171.698 174.600 -2.137 0.000 1.149 315 S CA -0.878 56.254 58.200 -1.780 0.000 0.837 315 S CB 1.918 64.548 63.200 -0.949 0.000 1.124 315 S HN 0.713 nan 8.310 nan 0.000 0.465 316 N N 0.119 117.282 118.700 -2.560 0.000 2.628 316 N HA 0.301 5.043 4.740 0.003 0.000 0.299 316 N C -1.727 173.155 175.510 -1.047 0.000 1.834 316 N CA -0.497 51.630 53.050 -1.539 0.000 0.871 316 N CB 0.123 37.838 38.487 -1.286 0.000 1.377 316 N HN 0.727 nan 8.380 nan 0.000 0.493 317 W N 1.663 122.599 121.300 -0.608 0.000 2.223 317 W HA 0.361 5.023 4.660 0.003 0.000 0.334 317 W C 1.127 177.555 176.519 -0.151 0.000 1.334 317 W CA -0.723 56.470 57.345 -0.253 0.000 1.246 317 W CB 0.504 29.852 29.460 -0.188 0.000 1.184 317 W HN 0.174 nan 8.180 nan 0.000 0.563 318 A N 5.105 128.073 122.820 0.246 0.000 2.366 318 A HA 0.381 4.702 4.320 0.003 0.000 0.249 318 A C -2.204 175.466 177.584 0.142 0.000 1.084 318 A CA -1.381 50.769 52.037 0.188 0.000 0.794 318 A CB -0.397 18.782 19.000 0.298 0.000 1.034 318 A HN 0.413 nan 8.150 nan 0.000 0.491 319 P HA 0.216 nan 4.420 nan 0.000 0.262 319 P C 0.985 178.312 177.300 0.045 0.000 1.182 319 P CA 2.090 65.222 63.100 0.053 0.000 0.761 319 P CB 0.489 32.212 31.700 0.039 0.000 0.795 320 G N 1.458 110.263 108.800 0.009 0.000 2.217 320 G HA2 -0.180 3.782 3.960 0.003 0.000 0.246 320 G HA3 -0.180 3.782 3.960 0.003 0.000 0.246 320 G C 0.077 174.947 174.900 -0.051 0.000 0.990 320 G CA -0.276 44.816 45.100 -0.013 0.000 0.627 320 G HN 0.513 nan 8.290 nan 0.000 0.522 321 E N 1.255 121.422 120.200 -0.054 0.000 2.227 321 E HA 0.544 4.896 4.350 0.003 0.000 0.268 321 E C -2.411 173.862 176.600 -0.545 0.000 0.990 321 E CA -1.903 54.389 56.400 -0.179 0.000 0.856 321 E CB 1.858 31.576 29.700 0.030 0.000 1.159 321 E HN 0.274 nan 8.360 nan 0.000 0.401 322 P HA 0.181 nan 4.420 nan 0.000 0.284 322 P C -0.116 176.988 177.300 -0.327 0.000 1.253 322 P CA -0.321 62.323 63.100 -0.760 0.000 0.800 322 P CB 0.768 31.767 31.700 -1.169 0.000 0.961 323 N N 0.348 118.952 118.700 -0.160 0.000 2.171 323 N HA -0.005 4.737 4.740 0.003 0.000 0.212 323 N C 0.025 175.513 175.510 -0.037 0.000 1.184 323 N CA -0.185 52.815 53.050 -0.083 0.000 0.888 323 N CB -0.751 37.707 38.487 -0.049 0.000 1.038 323 N HN 0.271 nan 8.380 nan 0.000 0.517 324 D N 1.123 121.516 120.400 -0.012 0.000 2.704 324 D HA -0.229 4.413 4.640 0.003 0.000 0.232 324 D C -0.980 175.324 176.300 0.007 0.000 1.183 324 D CA 0.685 54.692 54.000 0.011 0.000 0.647 324 D CB -1.179 39.617 40.800 -0.006 0.000 1.013 324 D HN 0.424 nan 8.370 nan 0.000 0.415 325 D N -0.144 120.266 120.400 0.016 0.000 2.450 325 D HA 0.292 4.934 4.640 0.003 0.000 0.247 325 D C 1.610 177.922 176.300 0.019 0.000 1.162 325 D CA 1.508 55.518 54.000 0.017 0.000 0.879 325 D CB 0.346 41.163 40.800 0.029 0.000 1.163 325 D HN 0.616 nan 8.370 nan 0.000 0.472 326 G N 2.639 111.446 108.800 0.012 0.000 2.179 326 G HA2 -0.265 3.696 3.960 0.003 0.000 0.260 326 G HA3 -0.265 3.696 3.960 0.003 0.000 0.260 326 G C 1.020 175.923 174.900 0.005 0.000 0.977 326 G CA 0.408 45.514 45.100 0.011 0.000 0.641 326 G HN 1.440 nan 8.290 nan 0.000 0.533 327 G N -1.261 107.539 108.800 0.001 0.000 2.159 327 G HA2 0.106 4.067 3.960 0.003 0.000 0.256 327 G HA3 0.106 4.067 3.960 0.003 0.000 0.256 327 G C 0.596 175.491 174.900 -0.008 0.000 0.977 327 G CA 1.524 46.620 45.100 -0.007 0.000 0.652 327 G HN 2.430 nan 8.290 nan 0.000 0.531 328 S N -0.787 114.914 115.700 0.002 0.000 2.539 328 S HA 0.549 5.020 4.470 0.003 0.000 0.185 328 S C -0.590 174.019 174.600 0.015 0.000 1.181 328 S CA -0.492 57.708 58.200 -0.000 0.000 1.216 328 S CB 0.753 63.954 63.200 0.003 0.000 1.476 328 S HN 0.392 nan 8.310 nan 0.000 0.395 329 E N 1.162 121.377 120.200 0.025 0.000 2.255 329 E HA 0.292 4.644 4.350 0.003 0.000 0.245 329 E C -0.946 175.704 176.600 0.082 0.000 0.909 329 E CA -0.464 55.974 56.400 0.063 0.000 0.747 329 E CB 1.058 30.810 29.700 0.087 0.000 1.215 329 E HN 0.248 nan 8.360 nan 0.000 0.424 330 D N 0.868 121.281 120.400 0.021 0.000 2.433 330 D HA 0.102 4.744 4.640 0.003 0.000 0.211 330 D C 0.064 176.357 176.300 -0.011 0.000 1.114 330 D CA 0.086 54.058 54.000 -0.046 0.000 0.837 330 D CB 0.387 41.089 40.800 -0.162 0.000 0.984 330 D HN 0.235 nan 8.370 nan 0.000 0.505 331 c N 0.057 118.664 118.600 0.011 0.000 2.531 331 c HA 0.733 5.305 4.570 0.003 0.000 0.369 331 c C 0.069 174.260 174.090 0.168 0.000 1.258 331 c CA -0.641 55.637 56.329 -0.085 0.000 1.876 331 c CB 2.139 44.445 42.510 -0.340 0.000 2.256 331 c HN -0.079 nan 8.230 nan 0.000 0.510 332 V N 1.619 121.608 119.914 0.124 0.000 2.656 332 V HA 0.497 4.619 4.120 0.003 0.000 0.307 332 V C -0.443 175.642 176.094 -0.015 0.000 1.051 332 V CA -0.431 61.874 62.300 0.009 0.000 0.893 332 V CB 1.675 33.334 31.823 -0.272 0.000 0.999 332 V HN 0.988 nan 8.190 nan 0.000 0.426 333 E N 4.635 124.736 120.200 -0.164 0.000 2.227 333 E HA 0.734 5.086 4.350 0.003 0.000 0.268 333 E C -1.135 175.184 176.600 -0.468 0.000 0.907 333 E CA -0.826 55.397 56.400 -0.295 0.000 0.786 333 E CB 3.143 32.660 29.700 -0.304 0.000 1.191 333 E HN 0.644 nan 8.360 nan 0.000 0.411 334 I N 3.305 123.644 120.570 -0.386 0.000 2.362 334 I HA 0.336 4.508 4.170 0.003 0.000 0.289 334 I C -1.167 174.879 176.117 -0.118 0.000 0.994 334 I CA -0.952 60.181 61.300 -0.279 0.000 1.158 334 I CB 0.406 38.286 38.000 -0.199 0.000 1.315 334 I HN 0.515 nan 8.210 nan 0.000 0.451 335 F N 3.974 123.944 119.950 0.034 0.000 2.390 335 F HA 0.185 4.713 4.527 0.001 0.000 0.307 335 F C 2.183 177.988 175.800 0.007 0.000 1.227 335 F CA -0.384 57.623 58.000 0.012 0.000 1.179 335 F CB 0.261 39.280 39.000 0.032 0.000 1.280 335 F HN 0.581 nan 8.300 nan 0.000 0.548 336 T N -2.348 112.336 114.554 0.218 0.000 3.007 336 T HA -0.173 4.179 4.350 0.003 0.000 0.270 336 T C 1.065 175.825 174.700 0.100 0.000 1.107 336 T CA 1.186 63.347 62.100 0.102 0.000 1.118 336 T CB -0.671 68.226 68.868 0.048 0.000 0.889 336 T HN 0.562 nan 8.240 nan 0.000 0.506 337 N N 1.274 120.060 118.700 0.144 0.000 2.398 337 N HA 0.224 4.966 4.740 0.003 0.000 0.188 337 N C 1.572 177.159 175.510 0.129 0.000 1.122 337 N CA 0.596 53.715 53.050 0.114 0.000 0.866 337 N CB -0.463 38.084 38.487 0.100 0.000 0.970 337 N HN 0.604 nan 8.380 nan 0.000 0.462 338 G N -0.416 108.478 108.800 0.156 0.000 2.205 338 G HA2 -0.293 3.669 3.960 0.003 0.000 0.261 338 G HA3 -0.293 3.669 3.960 0.003 0.000 0.261 338 G C -0.020 174.984 174.900 0.173 0.000 0.980 338 G CA 0.355 45.542 45.100 0.146 0.000 0.632 338 G HN 0.383 nan 8.290 nan 0.000 0.533 339 K N -0.287 120.230 120.400 0.194 0.000 2.126 339 K HA 0.456 4.778 4.320 0.003 0.000 0.257 339 K C 0.047 176.747 176.600 0.166 0.000 1.007 339 K CA -0.486 55.884 56.287 0.138 0.000 0.928 339 K CB 0.570 33.191 32.500 0.202 0.000 1.013 339 K HN 0.215 nan 8.250 nan 0.000 0.473 340 W N 0.508 121.668 121.300 -0.234 0.000 2.516 340 W HA 0.353 5.016 4.660 0.005 0.000 0.343 340 W C 0.332 176.745 176.519 -0.175 0.000 1.094 340 W CA -0.739 56.377 57.345 -0.381 0.000 1.250 340 W CB 0.136 29.209 29.460 -0.645 0.000 1.308 340 W HN 0.524 nan 8.180 nan 0.000 0.588 341 N N 1.456 120.143 118.700 -0.022 0.000 2.369 341 N HA 0.133 4.875 4.740 0.003 0.000 0.287 341 N C -1.508 174.088 175.510 0.143 0.000 1.067 341 N CA -0.469 52.631 53.050 0.083 0.000 0.888 341 N CB 1.216 39.634 38.487 -0.114 0.000 1.616 341 N HN 0.330 nan 8.380 nan 0.000 0.482 342 D N 1.612 122.124 120.400 0.187 0.000 2.345 342 D HA 0.377 5.019 4.640 0.003 0.000 0.247 342 D C -0.188 176.192 176.300 0.134 0.000 1.108 342 D CA 0.020 54.116 54.000 0.161 0.000 0.894 342 D CB 1.382 42.266 40.800 0.140 0.000 1.203 342 D HN 0.470 nan 8.370 nan 0.000 0.430 343 R N 0.405 120.999 120.500 0.156 0.000 2.764 343 R HA 0.643 4.985 4.340 0.003 0.000 0.270 343 R C -1.395 175.002 176.300 0.162 0.000 1.014 343 R CA -0.760 55.430 56.100 0.149 0.000 0.904 343 R CB 1.647 32.032 30.300 0.141 0.000 1.236 343 R HN 0.547 nan 8.270 nan 0.000 0.466 344 A N 1.283 124.187 122.820 0.140 0.000 2.524 344 A HA 0.113 4.434 4.320 0.003 0.000 0.250 344 A C 0.965 178.654 177.584 0.174 0.000 1.078 344 A CA -0.051 52.056 52.037 0.117 0.000 0.761 344 A CB -0.416 18.642 19.000 0.097 0.000 1.012 344 A HN 0.942 nan 8.150 nan 0.000 0.500 345 c N 2.385 121.021 118.600 0.061 0.000 2.409 345 c HA -0.070 4.502 4.570 0.003 0.000 0.288 345 c C 2.512 176.675 174.090 0.121 0.000 1.395 345 c CA 1.156 57.472 56.329 -0.022 0.000 1.792 345 c CB -1.422 40.978 42.510 -0.184 0.000 1.847 345 c HN 0.995 nan 8.230 nan 0.000 0.534 346 G N -0.082 108.802 108.800 0.140 0.000 2.712 346 G HA2 -0.008 3.954 3.960 0.003 0.000 0.212 346 G HA3 -0.008 3.954 3.960 0.003 0.000 0.212 346 G C 0.591 175.613 174.900 0.204 0.000 1.142 346 G CA 0.175 45.364 45.100 0.147 0.000 0.789 346 G HN 0.467 nan 8.290 nan 0.000 0.535 347 E N 0.681 121.048 120.200 0.278 0.000 2.392 347 E HA 0.220 4.572 4.350 0.003 0.000 0.259 347 E C -0.175 176.616 176.600 0.318 0.000 1.108 347 E CA 0.130 56.673 56.400 0.237 0.000 0.916 347 E CB 0.889 30.693 29.700 0.174 0.000 0.989 347 E HN 0.195 nan 8.360 nan 0.000 0.432 348 K N 2.573 123.077 120.400 0.172 0.000 2.234 348 K HA 0.366 4.688 4.320 0.003 0.000 0.277 348 K C 0.186 176.792 176.600 0.009 0.000 1.038 348 K CA -0.575 55.815 56.287 0.173 0.000 0.888 348 K CB 1.214 33.788 32.500 0.123 0.000 1.091 348 K HN 0.107 nan 8.250 nan 0.000 0.467 349 R N 1.561 122.029 120.500 -0.052 0.000 2.888 349 R HA 0.355 4.696 4.340 0.003 0.000 0.264 349 R C -0.740 175.527 176.300 -0.056 0.000 1.045 349 R CA -1.400 54.534 56.100 -0.276 0.000 0.962 349 R CB 0.909 30.616 30.300 -0.988 0.000 1.210 349 R HN 0.408 nan 8.270 nan 0.000 0.479 350 L N 1.384 122.558 121.223 -0.082 0.000 2.540 350 L HA 0.030 4.372 4.340 0.003 0.000 0.276 350 L C -0.546 176.313 176.870 -0.018 0.000 1.212 350 L CA 0.433 55.250 54.840 -0.039 0.000 0.893 350 L CB 0.523 42.540 42.059 -0.070 0.000 1.138 350 L HN 0.253 nan 8.230 nan 0.000 0.491 351 V N 6.557 126.443 119.914 -0.047 0.000 2.408 351 V HA 0.333 4.455 4.120 0.003 0.000 0.267 351 V C -0.106 175.920 176.094 -0.115 0.000 1.047 351 V CA -0.432 61.834 62.300 -0.058 0.000 0.937 351 V CB 1.025 32.783 31.823 -0.109 0.000 0.999 351 V HN 0.531 nan 8.190 nan 0.000 0.472 352 V N 4.762 124.634 119.914 -0.070 0.000 2.483 352 V HA 0.427 4.549 4.120 0.003 0.000 0.297 352 V C -0.115 175.950 176.094 -0.048 0.000 1.027 352 V CA -0.465 61.794 62.300 -0.069 0.000 0.855 352 V CB 1.730 33.484 31.823 -0.115 0.000 0.995 352 V HN 0.951 nan 8.190 nan 0.000 0.424 353 c N 3.726 122.298 118.600 -0.047 0.000 2.399 353 c HA 0.787 5.359 4.570 0.003 0.000 0.348 353 c C 0.144 174.102 174.090 -0.219 0.000 1.183 353 c CA -0.748 55.460 56.329 -0.201 0.000 2.023 353 c CB 1.280 43.567 42.510 -0.371 0.000 2.361 353 c HN 1.014 nan 8.230 nan 0.000 0.521 354 E N 0.608 120.562 120.200 -0.410 0.000 2.238 354 E HA 0.774 5.126 4.350 0.003 0.000 0.267 354 E C -1.650 174.552 176.600 -0.664 0.000 0.887 354 E CA -0.330 55.863 56.400 -0.345 0.000 0.769 354 E CB 1.292 30.896 29.700 -0.160 0.000 1.187 354 E HN 0.497 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.905 119.950 -0.074 0.000 2.286 355 F HA 0.000 4.528 4.527 0.002 0.000 0.279 355 F CA 0.000 57.966 58.000 -0.056 0.000 1.383 355 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574