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 3ikp_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 0.000 177.580 177.584 -0.007 0.000 1.274 205 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 205 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 206 S N 0.496 116.192 115.700 -0.006 0.000 2.399 206 S HA -0.094 4.378 4.470 0.004 0.000 0.231 206 S C 1.817 176.412 174.600 -0.008 0.000 1.022 206 S CA 1.684 59.879 58.200 -0.007 0.000 0.983 206 S CB -0.468 62.728 63.200 -0.006 0.000 0.803 206 S HN 0.903 nan 8.310 nan 0.000 0.480 207 L N 2.171 123.389 121.223 -0.008 0.000 2.027 207 L HA 0.093 4.435 4.340 0.004 0.000 0.206 207 L C 2.798 179.662 176.870 -0.011 0.000 1.074 207 L CA 1.938 56.773 54.840 -0.010 0.000 0.745 207 L CB -0.812 41.242 42.059 -0.009 0.000 0.898 207 L HN 0.358 nan 8.230 nan 0.000 0.433 208 R N -1.173 119.321 120.500 -0.010 0.000 2.083 208 R HA -0.190 4.152 4.340 0.004 0.000 0.237 208 R C 2.163 178.455 176.300 -0.013 0.000 1.137 208 R CA 1.668 57.761 56.100 -0.011 0.000 0.951 208 R CB -0.217 30.078 30.300 -0.009 0.000 0.851 208 R HN 0.446 nan 8.270 nan 0.000 0.434 209 Q N 0.347 120.140 119.800 -0.012 0.000 2.167 209 Q HA -0.211 4.131 4.340 0.004 0.000 0.202 209 Q C 1.899 177.890 176.000 -0.016 0.000 0.970 209 Q CA 1.483 57.278 55.803 -0.013 0.000 0.855 209 Q CB -0.179 28.553 28.738 -0.010 0.000 0.911 209 Q HN 0.568 nan 8.270 nan 0.000 0.438 210 Q N 0.154 119.945 119.800 -0.015 0.000 2.172 210 Q HA -0.080 4.262 4.340 0.004 0.000 0.200 210 Q C 1.901 177.889 176.000 -0.021 0.000 0.964 210 Q CA 0.884 56.677 55.803 -0.017 0.000 0.855 210 Q CB 0.369 29.099 28.738 -0.014 0.000 0.918 210 Q HN 0.169 nan 8.270 nan 0.000 0.444 211 V N 0.587 120.489 119.914 -0.020 0.000 2.488 211 V HA -0.171 3.951 4.120 0.004 0.000 0.246 211 V C 2.058 178.135 176.094 -0.028 0.000 1.046 211 V CA 1.905 64.191 62.300 -0.023 0.000 1.053 211 V CB -0.371 31.441 31.823 -0.019 0.000 0.679 211 V HN 0.422 nan 8.190 nan 0.000 0.458 212 E N 0.418 120.602 120.200 -0.027 0.000 2.152 212 E HA -0.153 4.200 4.350 0.004 0.000 0.192 212 E C 2.187 178.759 176.600 -0.046 0.000 0.983 212 E CA 1.142 57.522 56.400 -0.032 0.000 0.818 212 E CB -0.131 29.554 29.700 -0.025 0.000 0.758 212 E HN 0.566 nan 8.360 nan 0.000 0.467 213 A N 0.716 123.512 122.820 -0.041 0.000 1.929 213 A HA -0.102 4.220 4.320 0.004 0.000 0.216 213 A C 2.054 179.601 177.584 -0.062 0.000 1.176 213 A CA 0.793 52.800 52.037 -0.050 0.000 0.628 213 A CB -0.476 18.504 19.000 -0.033 0.000 0.816 213 A HN 0.351 nan 8.150 nan 0.000 0.444 214 L N -0.185 121.009 121.223 -0.049 0.000 2.093 214 L HA -0.158 4.184 4.340 0.004 0.000 0.208 214 L C 2.506 179.339 176.870 -0.062 0.000 1.085 214 L CA 2.446 57.257 54.840 -0.048 0.000 0.755 214 L CB -0.581 41.457 42.059 -0.035 0.000 0.904 214 L HN 0.606 nan 8.230 nan 0.000 0.435 215 Q N -1.306 118.456 119.800 -0.062 0.000 2.230 215 Q HA -0.105 4.238 4.340 0.004 0.000 0.202 215 Q C 2.012 177.946 176.000 -0.110 0.000 0.963 215 Q CA 1.281 57.044 55.803 -0.066 0.000 0.866 215 Q CB -0.279 28.430 28.738 -0.049 0.000 0.931 215 Q HN 0.577 nan 8.270 nan 0.000 0.452 216 G N 0.306 109.013 108.800 -0.155 0.000 2.402 216 G HA2 -0.265 3.697 3.960 0.004 0.000 0.216 216 G HA3 -0.265 3.697 3.960 0.004 0.000 0.216 216 G C 1.204 175.834 174.900 -0.449 0.000 1.162 216 G CA 0.635 45.550 45.100 -0.308 0.000 0.777 216 G HN 0.382 nan 8.290 nan 0.000 0.539 217 Q N -0.202 119.456 119.800 -0.237 0.000 2.079 217 Q HA -0.032 4.311 4.340 0.004 0.000 0.200 217 Q C 2.831 178.798 176.000 -0.055 0.000 0.974 217 Q CA 1.186 56.914 55.803 -0.126 0.000 0.840 217 Q CB -0.212 28.494 28.738 -0.053 0.000 0.898 217 Q HN 0.377 nan 8.270 nan 0.000 0.430 218 V N 1.216 121.094 119.914 -0.061 0.000 2.343 218 V HA -0.270 3.852 4.120 0.004 0.000 0.247 218 V C 2.072 178.168 176.094 0.003 0.000 1.051 218 V CA 1.834 64.119 62.300 -0.026 0.000 1.036 218 V CB -0.468 31.335 31.823 -0.034 0.000 0.654 218 V HN 0.380 nan 8.190 nan 0.000 0.451 219 Q N -1.203 118.586 119.800 -0.018 0.000 2.230 219 Q HA -0.147 4.196 4.340 0.004 0.000 0.202 219 Q C 2.104 178.193 176.000 0.148 0.000 0.963 219 Q CA 1.332 57.159 55.803 0.040 0.000 0.866 219 Q CB -0.160 28.587 28.738 0.014 0.000 0.931 219 Q HN 0.766 nan 8.270 nan 0.000 0.452 220 H N -0.372 118.714 119.070 0.027 0.000 2.395 220 H HA -0.091 4.467 4.556 0.004 0.000 0.299 220 H C 1.976 177.335 175.328 0.051 0.000 1.070 220 H CA 0.473 56.542 56.048 0.035 0.000 1.356 220 H CB 0.340 30.118 29.762 0.026 0.000 1.401 220 H HN 0.104 nan 8.280 nan 0.000 0.524 221 L N 1.235 122.560 121.223 0.170 0.000 2.056 221 L HA -0.165 4.177 4.340 0.004 0.000 0.207 221 L C 2.168 179.129 176.870 0.152 0.000 1.078 221 L CA 1.491 56.404 54.840 0.121 0.000 0.749 221 L CB -0.419 41.672 42.059 0.054 0.000 0.901 221 L HN 0.215 nan 8.230 nan 0.000 0.433 222 Q N -0.981 118.897 119.800 0.131 0.000 2.096 222 Q HA -0.199 4.143 4.340 0.004 0.000 0.204 222 Q C 2.218 178.333 176.000 0.191 0.000 0.982 222 Q CA 1.677 57.576 55.803 0.160 0.000 0.850 222 Q CB -0.318 28.483 28.738 0.106 0.000 0.901 222 Q HN 0.673 nan 8.270 nan 0.000 0.422 223 A N 0.937 123.848 122.820 0.153 0.000 1.898 223 A HA -0.075 4.247 4.320 0.004 0.000 0.216 223 A C 2.282 179.944 177.584 0.130 0.000 1.181 223 A CA 1.477 53.585 52.037 0.118 0.000 0.620 223 A CB -0.721 18.334 19.000 0.092 0.000 0.819 223 A HN 0.393 nan 8.150 nan 0.000 0.442 224 A N -1.161 121.758 122.820 0.165 0.000 1.902 224 A HA -0.040 4.282 4.320 0.004 0.000 0.217 224 A C 2.045 179.805 177.584 0.294 0.000 1.181 224 A CA 1.625 53.792 52.037 0.217 0.000 0.623 224 A CB -0.727 18.386 19.000 0.187 0.000 0.818 224 A HN 0.659 nan 8.150 nan 0.000 0.443 225 F N 0.901 120.923 119.950 0.120 0.000 2.134 225 F HA -0.127 4.402 4.527 0.004 0.000 0.299 225 F C 2.695 178.562 175.800 0.113 0.000 1.097 225 F CA 1.645 59.711 58.000 0.109 0.000 1.264 225 F CB -0.516 38.515 39.000 0.052 0.000 1.001 225 F HN 0.237 nan 8.300 nan 0.000 0.479 226 S N -0.418 115.287 115.700 0.010 0.000 2.368 226 S HA -0.290 4.183 4.470 0.004 0.000 0.225 226 S C 2.179 176.702 174.600 -0.128 0.000 1.030 226 S CA 1.672 59.815 58.200 -0.095 0.000 0.999 226 S CB -0.602 62.610 63.200 0.020 0.000 0.844 226 S HN 0.709 nan 8.310 nan 0.000 0.459 227 Q N -1.132 118.631 119.800 -0.060 0.000 2.046 227 Q HA -0.134 4.208 4.340 0.004 0.000 0.200 227 Q C 1.729 177.604 176.000 -0.208 0.000 0.975 227 Q CA 1.683 57.413 55.803 -0.122 0.000 0.836 227 Q CB -0.320 28.353 28.738 -0.109 0.000 0.896 227 Q HN 0.742 nan 8.270 nan 0.000 0.428 228 Y N 0.776 120.986 120.300 -0.149 0.000 2.352 228 Y HA -0.140 4.412 4.550 0.004 0.000 0.292 228 Y C 2.332 178.098 175.900 -0.224 0.000 1.136 228 Y CA 1.413 59.424 58.100 -0.148 0.000 1.227 228 Y CB 0.059 38.460 38.460 -0.098 0.000 0.991 228 Y HN 0.110 nan 8.280 nan 0.000 0.545 229 K N 0.647 120.882 120.400 -0.274 0.000 2.057 229 K HA -0.175 4.147 4.320 0.004 0.000 0.206 229 K C 1.870 178.383 176.600 -0.145 0.000 1.050 229 K CA 1.322 57.428 56.287 -0.302 0.000 0.935 229 K CB -0.006 32.211 32.500 -0.472 0.000 0.715 229 K HN 0.210 nan 8.250 nan 0.000 0.439 230 K N 0.252 120.571 120.400 -0.135 0.000 2.057 230 K HA -0.099 4.223 4.320 0.004 0.000 0.207 230 K C 2.026 178.600 176.600 -0.044 0.000 1.049 230 K CA 1.354 57.593 56.287 -0.080 0.000 0.931 230 K CB -0.050 32.391 32.500 -0.098 0.000 0.714 230 K HN -0.010 nan 8.250 nan 0.000 0.440 231 V N 1.695 121.554 119.914 -0.092 0.000 2.295 231 V HA -0.260 3.862 4.120 0.004 0.000 0.246 231 V C 2.402 178.520 176.094 0.039 0.000 1.049 231 V CA 2.191 64.459 62.300 -0.054 0.000 1.024 231 V CB -0.487 31.224 31.823 -0.187 0.000 0.648 231 V HN 0.391 nan 8.190 nan 0.000 0.447 232 E N 0.893 121.102 120.200 0.016 0.000 2.085 232 E HA -0.222 4.130 4.350 0.004 0.000 0.194 232 E C 1.915 178.536 176.600 0.036 0.000 0.994 232 E CA 1.727 58.145 56.400 0.029 0.000 0.801 232 E CB -0.572 29.131 29.700 0.006 0.000 0.743 232 E HN 0.586 nan 8.360 nan 0.000 0.453 233 L N -0.360 120.888 121.223 0.041 0.000 2.362 233 L HA 0.032 4.375 4.340 0.004 0.000 0.219 233 L C 0.736 177.665 176.870 0.100 0.000 1.134 233 L CA -0.117 54.758 54.840 0.059 0.000 0.807 233 L CB -0.299 41.792 42.059 0.053 0.000 0.927 233 L HN 0.112 nan 8.230 nan 0.000 0.447 234 F N 3.090 123.026 119.950 -0.023 0.000 2.411 234 F HA 0.315 4.844 4.527 0.002 0.000 0.350 234 F C -1.611 174.182 175.800 -0.013 0.000 1.114 234 F CA -2.372 55.616 58.000 -0.019 0.000 1.135 234 F CB 0.891 39.872 39.000 -0.032 0.000 1.120 234 F HN -0.180 nan 8.300 nan 0.000 0.495 235 P HA 0.176 nan 4.420 nan 0.000 0.291 235 P C -0.510 176.636 177.300 -0.257 0.000 1.388 235 P CA 0.202 62.885 63.100 -0.694 0.000 1.061 235 P CB 0.482 31.554 31.700 -1.046 0.000 1.534 236 N N 0.314 118.917 118.700 -0.161 0.000 2.230 236 N HA 0.160 4.903 4.740 0.004 0.000 0.202 236 N C 0.852 176.358 175.510 -0.008 0.000 1.119 236 N CA 0.322 53.325 53.050 -0.080 0.000 0.851 236 N CB 1.177 39.617 38.487 -0.078 0.000 0.990 236 N HN 0.186 nan 8.380 nan 0.000 0.497 237 G N -0.267 108.545 108.800 0.020 0.000 2.569 237 G HA2 0.596 4.559 3.960 0.004 0.000 0.300 237 G HA3 0.596 4.559 3.960 0.004 0.000 0.300 237 G C -1.075 173.882 174.900 0.096 0.000 1.269 237 G CA -0.209 44.937 45.100 0.076 0.000 0.959 237 G HN -0.158 nan 8.290 nan 0.000 0.478 238 Q N -0.005 119.881 119.800 0.143 0.000 2.284 238 Q HA 0.450 4.792 4.340 0.004 0.000 0.269 238 Q C -0.740 175.342 176.000 0.137 0.000 1.026 238 Q CA -0.640 55.252 55.803 0.148 0.000 0.831 238 Q CB 2.054 30.908 28.738 0.193 0.000 1.322 238 Q HN 0.804 nan 8.270 nan 0.000 0.419 239 S N -0.002 115.747 115.700 0.081 0.000 2.509 239 S HA 0.800 5.272 4.470 0.004 0.000 0.297 239 S C -0.394 174.228 174.600 0.036 0.000 1.118 239 S CA -0.761 57.460 58.200 0.035 0.000 1.074 239 S CB 2.009 65.220 63.200 0.019 0.000 1.038 239 S HN 0.367 nan 8.310 nan 0.000 0.498 240 V N 3.146 123.058 119.914 -0.003 0.000 2.624 240 V HA 0.650 4.773 4.120 0.004 0.000 0.294 240 V C 0.578 176.653 176.094 -0.033 0.000 1.077 240 V CA 0.856 63.160 62.300 0.006 0.000 0.905 240 V CB 0.608 32.465 31.823 0.057 0.000 1.025 240 V HN 1.959 nan 8.190 nan 0.000 0.440 241 G N 6.082 114.871 108.800 -0.018 0.000 2.550 241 G HA2 -0.267 3.696 3.960 0.004 0.000 0.277 241 G HA3 -0.267 3.696 3.960 0.004 0.000 0.277 241 G C 0.365 175.248 174.900 -0.029 0.000 1.190 241 G CA 0.731 45.816 45.100 -0.025 0.000 0.971 241 G HN 0.936 nan 8.290 nan 0.000 0.559 242 E N 0.783 120.959 120.200 -0.040 0.000 2.474 242 E HA 0.161 4.513 4.350 0.004 0.000 0.195 242 E C 1.008 177.573 176.600 -0.059 0.000 1.039 242 E CA 0.200 56.581 56.400 -0.032 0.000 0.881 242 E CB 0.389 30.074 29.700 -0.025 0.000 0.970 242 E HN 0.448 nan 8.360 nan 0.000 0.486 243 K N 1.505 121.836 120.400 -0.114 0.000 2.110 243 K HA 0.421 4.743 4.320 0.004 0.000 0.263 243 K C -0.851 175.612 176.600 -0.229 0.000 0.975 243 K CA -0.356 55.805 56.287 -0.211 0.000 0.895 243 K CB 0.933 33.222 32.500 -0.352 0.000 1.060 243 K HN -0.095 nan 8.250 nan 0.000 0.448 244 I N 3.910 124.345 120.570 -0.225 0.000 2.499 244 I HA 0.294 4.467 4.170 0.004 0.000 0.288 244 I C -1.162 174.878 176.117 -0.129 0.000 1.048 244 I CA -0.871 60.365 61.300 -0.105 0.000 1.062 244 I CB 1.331 39.368 38.000 0.062 0.000 1.238 244 I HN 0.499 nan 8.210 nan 0.000 0.426 245 F N 5.135 125.136 119.950 0.084 0.000 2.421 245 F HA 0.567 5.096 4.527 0.002 0.000 0.337 245 F C 0.180 176.034 175.800 0.091 0.000 1.105 245 F CA -0.677 57.358 58.000 0.057 0.000 1.049 245 F CB 1.562 40.571 39.000 0.014 0.000 1.139 245 F HN 0.251 nan 8.300 nan 0.000 0.479 246 K N 1.385 121.974 120.400 0.315 0.000 2.535 246 K HA 0.364 4.687 4.320 0.004 0.000 0.250 246 K C -0.999 175.672 176.600 0.118 0.000 0.948 246 K CA -0.471 55.943 56.287 0.210 0.000 0.796 246 K CB 1.909 34.562 32.500 0.256 0.000 1.216 246 K HN 0.680 nan 8.250 nan 0.000 0.432 247 T N 1.888 116.458 114.554 0.025 0.000 2.909 247 T HA 0.436 4.789 4.350 0.004 0.000 0.286 247 T C 0.967 175.586 174.700 -0.135 0.000 1.002 247 T CA 0.042 62.102 62.100 -0.067 0.000 1.074 247 T CB 1.282 70.097 68.868 -0.088 0.000 0.984 247 T HN 0.656 nan 8.240 nan 0.000 0.495 248 A N 2.537 125.178 122.820 -0.298 0.000 2.119 248 A HA 0.436 4.758 4.320 0.004 0.000 0.216 248 A C 1.855 179.127 177.584 -0.520 0.000 1.152 248 A CA 0.983 52.717 52.037 -0.505 0.000 0.708 248 A CB -0.870 17.511 19.000 -1.032 0.000 0.805 248 A HN 1.853 nan 8.150 nan 0.000 0.460 249 G N -2.072 106.499 108.800 -0.381 0.000 2.176 249 G HA2 -0.222 3.740 3.960 0.004 0.000 0.253 249 G HA3 -0.222 3.740 3.960 0.004 0.000 0.253 249 G C 0.064 174.931 174.900 -0.055 0.000 0.979 249 G CA 0.484 45.483 45.100 -0.169 0.000 0.641 249 G HN 1.341 nan 8.290 nan 0.000 0.530 250 F N -0.915 119.041 119.950 0.011 0.000 2.675 250 F HA 0.864 5.394 4.527 0.005 0.000 0.324 250 F C -0.031 175.780 175.800 0.018 0.000 1.106 250 F CA -1.727 56.280 58.000 0.012 0.000 0.970 250 F CB 1.035 40.044 39.000 0.015 0.000 1.385 250 F HN 0.594 nan 8.300 nan 0.000 0.489 251 V N -0.446 119.687 119.914 0.365 0.000 2.630 251 V HA 0.869 4.991 4.120 0.004 0.000 0.305 251 V C -0.824 175.449 176.094 0.299 0.000 1.046 251 V CA -0.747 61.697 62.300 0.240 0.000 0.934 251 V CB 1.584 33.478 31.823 0.117 0.000 1.003 251 V HN 0.868 nan 8.190 nan 0.000 0.451 252 K N 2.576 123.138 120.400 0.270 0.000 2.556 252 K HA 0.598 4.920 4.320 0.004 0.000 0.274 252 K C -3.097 173.687 176.600 0.307 0.000 0.966 252 K CA -1.783 54.653 56.287 0.248 0.000 0.865 252 K CB 2.477 35.132 32.500 0.258 0.000 1.444 252 K HN 0.438 nan 8.250 nan 0.000 0.433 253 P HA 0.156 nan 4.420 nan 0.000 0.272 253 P C 0.612 178.034 177.300 0.203 0.000 1.240 253 P CA -0.386 62.893 63.100 0.299 0.000 0.791 253 P CB 0.348 32.150 31.700 0.170 0.000 0.978 254 F N 1.253 121.099 119.950 -0.174 0.000 2.065 254 F HA -0.274 4.255 4.527 0.003 0.000 0.298 254 F C 2.062 177.718 175.800 -0.240 0.000 1.112 254 F CA 2.393 60.049 58.000 -0.573 0.000 1.212 254 F CB -1.197 37.295 39.000 -0.847 0.000 0.975 254 F HN 0.201 nan 8.300 nan 0.000 0.476 255 T N 0.064 114.541 114.554 -0.128 0.000 2.720 255 T HA -0.224 4.128 4.350 0.004 0.000 0.268 255 T C 1.748 176.332 174.700 -0.194 0.000 1.037 255 T CA 1.898 63.891 62.100 -0.178 0.000 1.144 255 T CB -0.376 68.489 68.868 -0.005 0.000 0.864 255 T HN 0.424 nan 8.240 nan 0.000 0.444 256 E N 0.823 120.966 120.200 -0.096 0.000 2.072 256 E HA -0.003 4.350 4.350 0.004 0.000 0.191 256 E C 2.584 179.150 176.600 -0.057 0.000 0.985 256 E CA 0.863 57.237 56.400 -0.044 0.000 0.801 256 E CB -0.197 29.515 29.700 0.020 0.000 0.750 256 E HN 0.476 nan 8.360 nan 0.000 0.452 257 A N 1.333 124.100 122.820 -0.088 0.000 1.902 257 A HA -0.274 4.048 4.320 0.004 0.000 0.217 257 A C 2.137 179.601 177.584 -0.200 0.000 1.181 257 A CA 1.644 53.639 52.037 -0.072 0.000 0.623 257 A CB -0.533 18.461 19.000 -0.010 0.000 0.818 257 A HN 0.226 nan 8.150 nan 0.000 0.443 258 Q N -0.979 118.561 119.800 -0.434 0.000 2.124 258 Q HA -0.178 4.164 4.340 0.004 0.000 0.202 258 Q C 1.965 177.833 176.000 -0.219 0.000 0.977 258 Q CA 1.679 57.218 55.803 -0.439 0.000 0.850 258 Q CB -0.214 28.091 28.738 -0.722 0.000 0.901 258 Q HN 0.526 nan 8.270 nan 0.000 0.429 259 L N 0.475 121.599 121.223 -0.166 0.000 2.056 259 L HA -0.121 4.221 4.340 0.004 0.000 0.207 259 L C 2.025 178.874 176.870 -0.035 0.000 1.078 259 L CA 1.447 56.239 54.840 -0.081 0.000 0.749 259 L CB -0.418 41.608 42.059 -0.056 0.000 0.901 259 L HN 0.296 nan 8.230 nan 0.000 0.433 260 L N -1.589 119.625 121.223 -0.016 0.000 2.042 260 L HA -0.305 4.037 4.340 0.004 0.000 0.210 260 L C 2.579 179.469 176.870 0.033 0.000 1.076 260 L CA 1.563 56.427 54.840 0.040 0.000 0.749 260 L CB -0.731 41.385 42.059 0.095 0.000 0.893 260 L HN 0.388 nan 8.230 nan 0.000 0.432 261 c N -1.043 117.545 118.600 -0.021 0.000 2.446 261 c HA -0.130 4.442 4.570 0.004 0.000 0.277 261 c C 2.926 176.996 174.090 -0.033 0.000 1.275 261 c CA 1.225 57.524 56.329 -0.050 0.000 1.727 261 c CB -0.860 41.568 42.510 -0.137 0.000 2.010 261 c HN 0.525 nan 8.230 nan 0.000 0.486 262 T N 0.650 115.179 114.554 -0.042 0.000 2.708 262 T HA -0.223 4.129 4.350 0.004 0.000 0.266 262 T C 1.799 176.510 174.700 0.018 0.000 1.037 262 T CA 1.465 63.551 62.100 -0.022 0.000 1.146 262 T CB -0.350 68.497 68.868 -0.034 0.000 0.865 262 T HN 0.631 nan 8.240 nan 0.000 0.435 263 Q N 0.408 120.222 119.800 0.024 0.000 2.226 263 Q HA 0.059 4.401 4.340 0.004 0.000 0.204 263 Q C 2.362 178.405 176.000 0.072 0.000 0.975 263 Q CA 1.120 56.947 55.803 0.040 0.000 0.866 263 Q CB -0.183 28.576 28.738 0.035 0.000 0.915 263 Q HN 0.525 nan 8.270 nan 0.000 0.440 264 A N -0.229 122.658 122.820 0.113 0.000 2.238 264 A HA 0.273 4.596 4.320 0.004 0.000 0.208 264 A C 1.424 179.160 177.584 0.254 0.000 1.177 264 A CA 0.782 52.932 52.037 0.188 0.000 0.804 264 A CB -0.199 18.978 19.000 0.296 0.000 0.823 264 A HN 0.445 nan 8.150 nan 0.000 0.482 265 G N -2.620 106.285 108.800 0.175 0.000 2.141 265 G HA2 0.026 3.988 3.960 0.004 0.000 0.242 265 G HA3 0.026 3.988 3.960 0.004 0.000 0.242 265 G C 0.675 175.686 174.900 0.186 0.000 0.982 265 G CA 0.405 45.604 45.100 0.164 0.000 0.662 265 G HN 1.419 nan 8.290 nan 0.000 0.527 266 G N -0.946 107.904 108.800 0.082 0.000 3.252 266 G HA2 0.895 4.857 3.960 0.004 0.000 0.181 266 G HA3 0.895 4.857 3.960 0.004 0.000 0.181 266 G C -0.376 174.397 174.900 -0.212 0.000 1.187 266 G CA 0.498 45.469 45.100 -0.216 0.000 0.886 266 G HN 1.319 nan 8.290 nan 0.000 0.615 267 Q N -1.461 118.152 119.800 -0.311 0.000 2.630 267 Q HA 0.558 4.900 4.340 0.004 0.000 0.295 267 Q C -1.319 174.572 176.000 -0.182 0.000 0.944 267 Q CA -0.928 54.767 55.803 -0.179 0.000 0.766 267 Q CB 1.312 29.989 28.738 -0.101 0.000 1.471 267 Q HN 0.406 nan 8.270 nan 0.000 0.416 268 L N 1.485 122.646 121.223 -0.103 0.000 2.483 268 L HA 0.355 4.697 4.340 0.004 0.000 0.275 268 L C 0.501 177.376 176.870 0.008 0.000 1.220 268 L CA -0.026 54.780 54.840 -0.056 0.000 0.833 268 L CB 0.453 42.496 42.059 -0.027 0.000 1.102 268 L HN 0.890 nan 8.230 nan 0.000 0.490 269 A N 2.220 125.070 122.820 0.050 0.000 2.580 269 A HA 0.145 4.467 4.320 0.004 0.000 0.244 269 A C 0.291 177.954 177.584 0.133 0.000 1.045 269 A CA 0.284 52.422 52.037 0.168 0.000 0.761 269 A CB -0.167 18.811 19.000 -0.038 0.000 0.962 269 A HN 0.639 nan 8.150 nan 0.000 0.512 270 S N 5.104 120.953 115.700 0.247 0.000 2.112 270 S HA 0.336 4.808 4.470 0.004 0.000 0.151 270 S C -2.758 171.997 174.600 0.259 0.000 1.723 270 S CA -0.794 57.525 58.200 0.199 0.000 1.263 270 S CB 0.777 64.056 63.200 0.131 0.000 1.194 270 S HN 0.723 nan 8.310 nan 0.000 0.419 271 P HA 0.144 nan 4.420 nan 0.000 0.262 271 P C -0.193 177.303 177.300 0.328 0.000 1.199 271 P CA -0.066 63.233 63.100 0.332 0.000 0.763 271 P CB 0.648 32.538 31.700 0.317 0.000 0.790 272 R N 1.307 121.884 120.500 0.129 0.000 2.432 272 R HA 0.206 4.548 4.340 0.004 0.000 0.260 272 R C 0.583 176.805 176.300 -0.129 0.000 0.935 272 R CA 0.003 56.170 56.100 0.112 0.000 1.080 272 R CB 0.363 30.680 30.300 0.027 0.000 1.155 272 R HN 0.642 nan 8.270 nan 0.000 0.531 273 S N -2.376 113.011 115.700 -0.522 0.000 2.615 273 S HA 0.486 4.958 4.470 0.004 0.000 0.269 273 S C 0.493 174.494 174.600 -0.999 0.000 1.161 273 S CA -0.460 57.302 58.200 -0.731 0.000 0.817 273 S CB 1.423 64.464 63.200 -0.264 0.000 1.131 273 S HN -0.045 nan 8.310 nan 0.000 0.467 274 A N 0.972 123.414 122.820 -0.630 0.000 1.933 274 A HA 0.280 4.602 4.320 0.004 0.000 0.218 274 A C 2.290 179.790 177.584 -0.141 0.000 1.175 274 A CA 2.077 53.952 52.037 -0.269 0.000 0.628 274 A CB -1.604 17.373 19.000 -0.039 0.000 0.814 274 A HN 1.587 nan 8.150 nan 0.000 0.444 275 A N -0.092 122.657 122.820 -0.118 0.000 1.902 275 A HA -0.168 4.154 4.320 0.004 0.000 0.217 275 A C 1.938 179.524 177.584 0.004 0.000 1.181 275 A CA 1.580 53.593 52.037 -0.039 0.000 0.623 275 A CB -0.504 18.478 19.000 -0.030 0.000 0.818 275 A HN 0.631 nan 8.150 nan 0.000 0.443 276 E N -0.621 119.574 120.200 -0.008 0.000 2.106 276 E HA -0.197 4.156 4.350 0.004 0.000 0.192 276 E C 1.907 178.593 176.600 0.143 0.000 0.984 276 E CA 1.181 57.677 56.400 0.160 0.000 0.806 276 E CB -0.246 29.555 29.700 0.170 0.000 0.750 276 E HN 0.680 nan 8.360 nan 0.000 0.458 277 N N 0.781 119.496 118.700 0.024 0.000 2.166 277 N HA -0.130 4.612 4.740 0.004 0.000 0.186 277 N C 1.678 177.214 175.510 0.043 0.000 1.019 277 N CA 1.345 54.445 53.050 0.084 0.000 0.856 277 N CB -0.033 38.577 38.487 0.205 0.000 0.993 277 N HN 0.132 nan 8.380 nan 0.000 0.426 278 A N 0.074 122.915 122.820 0.035 0.000 1.930 278 A HA 0.090 4.413 4.320 0.004 0.000 0.217 278 A C 2.260 179.860 177.584 0.027 0.000 1.175 278 A CA 1.639 53.696 52.037 0.032 0.000 0.627 278 A CB -0.994 18.023 19.000 0.029 0.000 0.815 278 A HN 0.407 nan 8.150 nan 0.000 0.443 279 A N -0.412 122.442 122.820 0.056 0.000 1.898 279 A HA 0.010 4.332 4.320 0.004 0.000 0.216 279 A C 2.104 179.684 177.584 -0.006 0.000 1.181 279 A CA 1.644 53.737 52.037 0.093 0.000 0.620 279 A CB -0.591 18.550 19.000 0.235 0.000 0.819 279 A HN 0.698 nan 8.150 nan 0.000 0.442 280 L N -0.023 121.072 121.223 -0.213 0.000 2.093 280 L HA -0.174 4.168 4.340 0.004 0.000 0.208 280 L C 2.462 179.202 176.870 -0.216 0.000 1.085 280 L CA 2.600 57.142 54.840 -0.497 0.000 0.755 280 L CB -0.761 40.808 42.059 -0.817 0.000 0.904 280 L HN 0.612 nan 8.230 nan 0.000 0.435 281 Q N -0.952 118.786 119.800 -0.104 0.000 2.135 281 Q HA -0.273 4.069 4.340 0.004 0.000 0.204 281 Q C 2.123 178.108 176.000 -0.025 0.000 0.981 281 Q CA 1.943 57.725 55.803 -0.036 0.000 0.856 281 Q CB -0.116 28.630 28.738 0.013 0.000 0.902 281 Q HN 0.694 nan 8.270 nan 0.000 0.425 282 Q N -0.005 119.785 119.800 -0.017 0.000 2.096 282 Q HA -0.174 4.169 4.340 0.004 0.000 0.204 282 Q C 2.209 178.202 176.000 -0.011 0.000 0.982 282 Q CA 1.483 57.286 55.803 0.000 0.000 0.850 282 Q CB -0.082 28.668 28.738 0.021 0.000 0.901 282 Q HN 0.449 nan 8.270 nan 0.000 0.422 283 L N -0.255 120.949 121.223 -0.033 0.000 2.072 283 L HA -0.147 4.195 4.340 0.004 0.000 0.205 283 L C 2.350 179.191 176.870 -0.047 0.000 1.079 283 L CA 0.596 55.412 54.840 -0.040 0.000 0.752 283 L CB -0.384 41.643 42.059 -0.053 0.000 0.906 283 L HN 0.083 nan 8.230 nan 0.000 0.436 284 V N -0.671 119.209 119.914 -0.057 0.000 2.343 284 V HA -0.238 3.884 4.120 0.004 0.000 0.247 284 V C 2.414 178.498 176.094 -0.016 0.000 1.051 284 V CA 1.439 63.714 62.300 -0.042 0.000 1.036 284 V CB -0.216 31.583 31.823 -0.040 0.000 0.654 284 V HN 0.192 nan 8.190 nan 0.000 0.451 285 V N 0.234 120.144 119.914 -0.008 0.000 2.358 285 V HA -0.223 3.899 4.120 0.004 0.000 0.246 285 V C 2.694 178.786 176.094 -0.003 0.000 1.047 285 V CA 1.905 64.206 62.300 0.002 0.000 1.035 285 V CB -1.032 30.797 31.823 0.009 0.000 0.658 285 V HN 0.556 nan 8.190 nan 0.000 0.452 286 A N -0.548 122.266 122.820 -0.010 0.000 1.933 286 A HA -0.181 4.141 4.320 0.004 0.000 0.218 286 A C 2.210 179.782 177.584 -0.021 0.000 1.175 286 A CA 1.556 53.584 52.037 -0.014 0.000 0.628 286 A CB -0.291 18.696 19.000 -0.022 0.000 0.814 286 A HN 0.409 nan 8.150 nan 0.000 0.444 287 K N -1.259 119.126 120.400 -0.025 0.000 2.400 287 K HA 0.003 4.325 4.320 0.004 0.000 0.194 287 K C 0.375 176.966 176.600 -0.014 0.000 1.033 287 K CA 0.534 56.806 56.287 -0.025 0.000 1.021 287 K CB -0.255 32.223 32.500 -0.036 0.000 0.808 287 K HN 0.525 nan 8.250 nan 0.000 0.505 288 N N 2.122 120.816 118.700 -0.009 0.000 2.740 288 N HA -0.168 4.575 4.740 0.004 0.000 0.248 288 N C -1.465 174.045 175.510 0.000 0.000 1.062 288 N CA 0.640 53.689 53.050 -0.001 0.000 0.704 288 N CB -0.562 37.924 38.487 -0.001 0.000 0.968 288 N HN 0.107 nan 8.380 nan 0.000 0.547 289 E N -0.638 119.559 120.200 -0.004 0.000 2.287 289 E HA 0.504 4.856 4.350 0.004 0.000 0.274 289 E C -0.411 176.178 176.600 -0.018 0.000 0.896 289 E CA -0.368 56.027 56.400 -0.008 0.000 0.788 289 E CB 1.347 31.036 29.700 -0.018 0.000 1.244 289 E HN 0.379 nan 8.360 nan 0.000 0.408 290 A N 2.039 124.859 122.820 0.000 0.000 2.498 290 A HA 0.539 4.862 4.320 0.004 0.000 0.239 290 A C 0.070 177.571 177.584 -0.139 0.000 1.068 290 A CA 0.443 52.467 52.037 -0.023 0.000 0.766 290 A CB 0.315 19.346 19.000 0.052 0.000 1.003 290 A HN 0.581 nan 8.150 nan 0.000 0.497 291 A N 1.291 124.007 122.820 -0.174 0.000 2.354 291 A HA 0.769 5.092 4.320 0.004 0.000 0.321 291 A C -0.704 176.759 177.584 -0.201 0.000 1.125 291 A CA -0.561 51.364 52.037 -0.186 0.000 0.799 291 A CB 0.543 19.464 19.000 -0.131 0.000 1.293 291 A HN 0.648 nan 8.150 nan 0.000 0.452 292 F N 0.601 120.511 119.950 -0.066 0.000 2.389 292 F HA 0.496 5.025 4.527 0.004 0.000 0.337 292 F C 0.566 176.311 175.800 -0.092 0.000 1.112 292 F CA -0.195 57.784 58.000 -0.035 0.000 1.192 292 F CB 0.835 39.906 39.000 0.118 0.000 1.185 292 F HN 0.351 nan 8.300 nan 0.000 0.552 293 L N 1.268 122.558 121.223 0.112 0.000 2.376 293 L HA 0.340 4.682 4.340 0.004 0.000 0.267 293 L C 1.228 178.165 176.870 0.112 0.000 1.035 293 L CA -0.471 54.332 54.840 -0.062 0.000 0.800 293 L CB 1.492 43.313 42.059 -0.397 0.000 1.290 293 L HN 0.684 nan 8.230 nan 0.000 0.462 294 S N -0.647 115.110 115.700 0.096 0.000 2.470 294 S HA 0.061 4.534 4.470 0.004 0.000 0.225 294 S C 0.628 175.359 174.600 0.219 0.000 1.006 294 S CA -0.021 58.298 58.200 0.198 0.000 0.934 294 S CB -0.138 63.154 63.200 0.153 0.000 0.778 294 S HN 0.423 nan 8.310 nan 0.000 0.517 295 M N 3.048 122.710 119.600 0.103 0.000 2.238 295 M HA 0.433 4.915 4.480 0.004 0.000 0.347 295 M C 0.388 176.767 176.300 0.132 0.000 1.173 295 M CA 0.329 55.681 55.300 0.087 0.000 1.147 295 M CB 0.987 33.579 32.600 -0.013 0.000 1.547 295 M HN 0.399 nan 8.290 nan 0.000 0.455 296 T N -2.465 112.159 114.554 0.117 0.000 2.864 296 T HA 0.650 5.002 4.350 0.004 0.000 0.299 296 T C -0.851 173.687 174.700 -0.269 0.000 1.166 296 T CA -0.938 61.152 62.100 -0.017 0.000 1.007 296 T CB 1.668 70.413 68.868 -0.204 0.000 1.219 296 T HN 0.749 nan 8.240 nan 0.000 0.506 297 D N -0.055 119.969 120.400 -0.627 0.000 2.804 297 D HA 0.245 4.887 4.640 0.004 0.000 0.308 297 D C 0.803 176.867 176.300 -0.393 0.000 1.371 297 D CA -0.504 53.059 54.000 -0.728 0.000 0.823 297 D CB 0.072 40.032 40.800 -1.399 0.000 1.126 297 D HN 0.347 nan 8.370 nan 0.000 0.467 298 S N 0.469 116.013 115.700 -0.258 0.000 2.383 298 S HA -0.134 4.338 4.470 0.004 0.000 0.227 298 S C 1.686 176.210 174.600 -0.126 0.000 1.026 298 S CA 0.867 58.966 58.200 -0.167 0.000 0.981 298 S CB 0.187 63.314 63.200 -0.122 0.000 0.818 298 S HN 0.412 nan 8.310 nan 0.000 0.472 299 K N 0.704 121.034 120.400 -0.116 0.000 2.031 299 K HA -0.009 4.313 4.320 0.004 0.000 0.205 299 K C -0.308 176.238 176.600 -0.089 0.000 1.049 299 K CA 1.052 57.290 56.287 -0.081 0.000 0.939 299 K CB 0.145 32.609 32.500 -0.060 0.000 0.717 299 K HN 0.172 nan 8.250 nan 0.000 0.438 300 T N 1.538 116.020 114.554 -0.119 0.000 2.930 300 T HA 0.092 4.445 4.350 0.004 0.000 0.313 300 T C -1.521 173.080 174.700 -0.165 0.000 1.019 300 T CA -0.647 61.386 62.100 -0.112 0.000 1.004 300 T CB 1.527 70.345 68.868 -0.082 0.000 0.987 300 T HN 0.122 nan 8.240 nan 0.000 0.456 301 E N 1.891 122.001 120.200 -0.150 0.000 2.558 301 E HA 0.319 4.672 4.350 0.004 0.000 0.255 301 E C 1.404 177.906 176.600 -0.164 0.000 0.968 301 E CA 1.701 57.995 56.400 -0.176 0.000 0.939 301 E CB -0.255 29.375 29.700 -0.116 0.000 0.921 301 E HN 0.907 nan 8.360 nan 0.000 0.477 302 G N 4.285 112.953 108.800 -0.219 0.000 2.217 302 G HA2 -0.317 3.645 3.960 0.004 0.000 0.246 302 G HA3 -0.317 3.645 3.960 0.004 0.000 0.246 302 G C 0.242 175.100 174.900 -0.071 0.000 0.990 302 G CA 0.402 45.436 45.100 -0.110 0.000 0.627 302 G HN 0.586 nan 8.290 nan 0.000 0.522 303 K N 0.671 120.966 120.400 -0.175 0.000 2.473 303 K HA 0.600 4.922 4.320 0.004 0.000 0.246 303 K C -0.660 175.844 176.600 -0.160 0.000 1.011 303 K CA -0.888 55.355 56.287 -0.073 0.000 0.984 303 K CB 0.014 32.479 32.500 -0.057 0.000 1.250 303 K HN -0.010 nan 8.250 nan 0.000 0.454 304 F N 2.014 121.987 119.950 0.039 0.000 2.443 304 F HA 0.184 4.715 4.527 0.005 0.000 0.353 304 F C 1.148 176.904 175.800 -0.073 0.000 1.101 304 F CA 0.316 58.329 58.000 0.022 0.000 1.226 304 F CB 1.434 40.523 39.000 0.150 0.000 1.140 304 F HN 0.441 nan 8.300 nan 0.000 0.557 305 T N -0.317 114.243 114.554 0.010 0.000 2.883 305 T HA 0.569 4.922 4.350 0.004 0.000 0.296 305 T C -0.912 173.717 174.700 -0.119 0.000 1.117 305 T CA -0.921 61.117 62.100 -0.103 0.000 1.006 305 T CB 1.024 69.880 68.868 -0.019 0.000 1.191 305 T HN 0.239 nan 8.240 nan 0.000 0.508 306 Y N 0.972 121.336 120.300 0.106 0.000 2.281 306 Y HA 0.344 4.895 4.550 0.003 0.000 0.337 306 Y C -1.309 174.632 175.900 0.069 0.000 1.304 306 Y CA -1.863 56.288 58.100 0.086 0.000 1.465 306 Y CB -0.155 38.349 38.460 0.074 0.000 1.350 306 Y HN 0.441 nan 8.280 nan 0.000 0.575 307 P HA -0.192 nan 4.420 nan 0.000 0.218 307 P C 1.307 178.674 177.300 0.113 0.000 1.146 307 P CA 2.495 65.679 63.100 0.140 0.000 0.813 307 P CB -0.078 31.685 31.700 0.105 0.000 0.778 308 T N -5.682 108.955 114.554 0.138 0.000 2.951 308 T HA 0.150 4.502 4.350 0.004 0.000 0.268 308 T C 1.671 176.430 174.700 0.098 0.000 1.073 308 T CA 1.142 63.304 62.100 0.102 0.000 1.134 308 T CB -0.734 68.194 68.868 0.099 0.000 0.884 308 T HN 0.239 nan 8.240 nan 0.000 0.479 309 G N 1.023 109.894 108.800 0.119 0.000 2.211 309 G HA2 -0.209 3.753 3.960 0.004 0.000 0.201 309 G HA3 -0.209 3.753 3.960 0.004 0.000 0.201 309 G C -0.140 174.819 174.900 0.099 0.000 0.997 309 G CA 0.080 45.230 45.100 0.082 0.000 0.652 309 G HN 0.890 nan 8.290 nan 0.000 0.500 310 E N 1.515 121.816 120.200 0.169 0.000 2.373 310 E HA 0.509 4.862 4.350 0.004 0.000 0.267 310 E C 0.435 177.138 176.600 0.171 0.000 1.032 310 E CA 0.062 56.585 56.400 0.204 0.000 0.889 310 E CB 0.400 30.276 29.700 0.293 0.000 0.984 310 E HN 0.180 nan 8.360 nan 0.000 0.425 311 S N 3.273 119.045 115.700 0.119 0.000 2.593 311 S HA 0.165 4.638 4.470 0.004 0.000 0.269 311 S C 0.302 174.936 174.600 0.056 0.000 1.334 311 S CA -0.684 57.548 58.200 0.054 0.000 1.015 311 S CB 0.420 63.665 63.200 0.075 0.000 0.912 311 S HN 0.424 nan 8.310 nan 0.000 0.541 312 L N 2.104 123.296 121.223 -0.050 0.000 2.514 312 L HA 0.054 4.396 4.340 0.004 0.000 0.280 312 L C 1.316 178.316 176.870 0.217 0.000 1.223 312 L CA -0.229 54.611 54.840 -0.000 0.000 0.864 312 L CB 0.027 42.112 42.059 0.045 0.000 1.118 312 L HN 0.648 nan 8.230 nan 0.000 0.494 313 V N 0.184 120.321 119.914 0.371 0.000 3.528 313 V HA 0.247 4.370 4.120 0.004 0.000 0.294 313 V C -0.251 176.021 176.094 0.297 0.000 1.404 313 V CA -0.095 62.377 62.300 0.287 0.000 1.065 313 V CB -0.308 31.678 31.823 0.271 0.000 0.904 313 V HN 0.711 nan 8.190 nan 0.000 0.435 314 Y N 0.777 121.172 120.300 0.159 0.000 2.521 314 Y HA 0.683 5.235 4.550 0.002 0.000 0.332 314 Y C -0.888 174.970 175.900 -0.071 0.000 1.121 314 Y CA -0.081 58.046 58.100 0.046 0.000 1.037 314 Y CB 1.807 40.317 38.460 0.083 0.000 1.330 314 Y HN 0.261 nan 8.280 nan 0.000 0.452 315 S N 3.254 118.165 115.700 -1.315 0.000 2.550 315 S HA 0.511 4.983 4.470 0.004 0.000 0.270 315 S C -1.630 171.717 174.600 -2.088 0.000 1.145 315 S CA -0.880 56.272 58.200 -1.746 0.000 0.852 315 S CB 1.892 64.546 63.200 -0.911 0.000 1.119 315 S HN 0.710 nan 8.310 nan 0.000 0.465 316 N N 0.345 117.500 118.700 -2.575 0.000 2.628 316 N HA 0.310 5.052 4.740 0.004 0.000 0.299 316 N C -1.678 173.209 175.510 -1.039 0.000 1.834 316 N CA -0.509 51.615 53.050 -1.543 0.000 0.871 316 N CB 0.135 37.847 38.487 -1.292 0.000 1.377 316 N HN 0.730 nan 8.380 nan 0.000 0.493 317 W N 1.649 122.590 121.300 -0.599 0.000 2.257 317 W HA 0.351 5.013 4.660 0.004 0.000 0.337 317 W C 1.128 177.568 176.519 -0.132 0.000 1.321 317 W CA -0.722 56.482 57.345 -0.236 0.000 1.267 317 W CB 0.497 29.852 29.460 -0.174 0.000 1.187 317 W HN 0.174 nan 8.180 nan 0.000 0.565 318 A N 5.097 128.080 122.820 0.272 0.000 2.366 318 A HA 0.381 4.703 4.320 0.004 0.000 0.249 318 A C -2.203 175.469 177.584 0.147 0.000 1.084 318 A CA -1.365 50.792 52.037 0.200 0.000 0.794 318 A CB -0.420 18.759 19.000 0.298 0.000 1.034 318 A HN 0.416 nan 8.150 nan 0.000 0.491 319 P HA 0.233 nan 4.420 nan 0.000 0.261 319 P C 0.925 178.251 177.300 0.045 0.000 1.183 319 P CA 2.029 65.160 63.100 0.052 0.000 0.761 319 P CB 0.485 32.206 31.700 0.035 0.000 0.785 320 G N 1.328 110.134 108.800 0.011 0.000 2.176 320 G HA2 -0.178 3.784 3.960 0.004 0.000 0.253 320 G HA3 -0.178 3.784 3.960 0.004 0.000 0.253 320 G C 0.051 174.925 174.900 -0.043 0.000 0.979 320 G CA -0.269 44.824 45.100 -0.012 0.000 0.641 320 G HN 0.510 nan 8.290 nan 0.000 0.530 321 E N 0.811 120.982 120.200 -0.048 0.000 2.235 321 E HA 0.554 4.906 4.350 0.004 0.000 0.265 321 E C -2.532 173.744 176.600 -0.540 0.000 0.940 321 E CA -1.957 54.346 56.400 -0.162 0.000 0.819 321 E CB 2.032 31.769 29.700 0.062 0.000 1.206 321 E HN 0.228 nan 8.360 nan 0.000 0.409 322 P HA 0.183 nan 4.420 nan 0.000 0.286 322 P C -0.198 176.917 177.300 -0.307 0.000 1.269 322 P CA -0.330 62.339 63.100 -0.718 0.000 0.787 322 P CB 0.686 31.712 31.700 -1.123 0.000 0.920 323 N N 0.712 119.326 118.700 -0.144 0.000 2.205 323 N HA -0.006 4.736 4.740 0.004 0.000 0.201 323 N C 0.056 175.545 175.510 -0.035 0.000 1.128 323 N CA -0.156 52.848 53.050 -0.076 0.000 0.867 323 N CB -0.598 37.865 38.487 -0.041 0.000 0.996 323 N HN 0.282 nan 8.380 nan 0.000 0.503 324 D N 0.709 121.103 120.400 -0.010 0.000 2.697 324 D HA -0.222 4.420 4.640 0.004 0.000 0.238 324 D C -1.087 175.218 176.300 0.008 0.000 1.152 324 D CA 0.566 54.572 54.000 0.011 0.000 0.666 324 D CB -1.261 39.533 40.800 -0.010 0.000 1.037 324 D HN 0.411 nan 8.370 nan 0.000 0.423 325 D N -0.149 120.263 120.400 0.019 0.000 2.488 325 D HA 0.269 4.912 4.640 0.004 0.000 0.238 325 D C 1.682 177.993 176.300 0.018 0.000 1.138 325 D CA 1.654 55.666 54.000 0.020 0.000 0.873 325 D CB 0.355 41.174 40.800 0.033 0.000 1.183 325 D HN 0.651 nan 8.370 nan 0.000 0.458 326 G N 2.588 111.396 108.800 0.012 0.000 2.189 326 G HA2 -0.300 3.663 3.960 0.004 0.000 0.267 326 G HA3 -0.300 3.663 3.960 0.004 0.000 0.267 326 G C 0.991 175.893 174.900 0.004 0.000 0.975 326 G CA 0.549 45.655 45.100 0.010 0.000 0.644 326 G HN 1.413 nan 8.290 nan 0.000 0.537 327 G N -1.234 107.566 108.800 -0.000 0.000 2.176 327 G HA2 0.123 4.085 3.960 0.004 0.000 0.252 327 G HA3 0.123 4.085 3.960 0.004 0.000 0.252 327 G C 0.600 175.494 174.900 -0.010 0.000 1.024 327 G CA 1.518 46.612 45.100 -0.009 0.000 0.755 327 G HN 2.442 nan 8.290 nan 0.000 0.507 328 S N -1.484 114.216 115.700 -0.000 0.000 2.686 328 S HA 0.472 4.945 4.470 0.004 0.000 0.223 328 S C -0.483 174.124 174.600 0.012 0.000 0.885 328 S CA -0.400 57.800 58.200 -0.001 0.000 1.115 328 S CB 0.555 63.758 63.200 0.004 0.000 1.459 328 S HN 0.399 nan 8.310 nan 0.000 0.444 329 E N 1.139 121.352 120.200 0.021 0.000 2.255 329 E HA 0.307 4.659 4.350 0.004 0.000 0.245 329 E C -1.000 175.641 176.600 0.068 0.000 0.909 329 E CA -0.436 55.998 56.400 0.056 0.000 0.747 329 E CB 1.060 30.810 29.700 0.083 0.000 1.215 329 E HN 0.216 nan 8.360 nan 0.000 0.424 330 D N 1.036 121.440 120.400 0.007 0.000 2.431 330 D HA 0.117 4.760 4.640 0.004 0.000 0.213 330 D C -0.129 176.148 176.300 -0.038 0.000 1.130 330 D CA 0.082 54.049 54.000 -0.055 0.000 0.834 330 D CB 0.364 41.069 40.800 -0.158 0.000 0.985 330 D HN 0.236 nan 8.370 nan 0.000 0.504 331 c N -0.089 118.503 118.600 -0.014 0.000 2.630 331 c HA 0.743 5.315 4.570 0.004 0.000 0.346 331 c C -0.026 174.140 174.090 0.128 0.000 1.245 331 c CA -0.663 55.584 56.329 -0.137 0.000 1.804 331 c CB 2.204 44.447 42.510 -0.445 0.000 2.279 331 c HN -0.078 nan 8.230 nan 0.000 0.498 332 V N 1.636 121.600 119.914 0.082 0.000 2.656 332 V HA 0.516 4.638 4.120 0.004 0.000 0.307 332 V C -0.446 175.636 176.094 -0.020 0.000 1.051 332 V CA -0.433 61.861 62.300 -0.012 0.000 0.893 332 V CB 1.671 33.318 31.823 -0.293 0.000 0.999 332 V HN 0.993 nan 8.190 nan 0.000 0.426 333 E N 4.571 124.669 120.200 -0.169 0.000 2.244 333 E HA 0.756 5.109 4.350 0.004 0.000 0.266 333 E C -1.191 175.109 176.600 -0.500 0.000 0.914 333 E CA -0.839 55.373 56.400 -0.314 0.000 0.794 333 E CB 3.173 32.657 29.700 -0.360 0.000 1.210 333 E HN 0.634 nan 8.360 nan 0.000 0.414 334 I N 2.910 123.220 120.570 -0.433 0.000 2.406 334 I HA 0.367 4.539 4.170 0.004 0.000 0.290 334 I C -1.239 174.754 176.117 -0.207 0.000 0.999 334 I CA -0.956 60.146 61.300 -0.331 0.000 1.124 334 I CB 0.547 38.407 38.000 -0.234 0.000 1.289 334 I HN 0.520 nan 8.210 nan 0.000 0.441 335 F N 3.668 123.637 119.950 0.031 0.000 2.368 335 F HA 0.237 4.765 4.527 0.002 0.000 0.308 335 F C 2.111 177.914 175.800 0.005 0.000 1.198 335 F CA -0.438 57.568 58.000 0.010 0.000 1.130 335 F CB 0.428 39.446 39.000 0.030 0.000 1.300 335 F HN 0.574 nan 8.300 nan 0.000 0.537 336 T N -2.432 112.258 114.554 0.226 0.000 3.007 336 T HA -0.171 4.181 4.350 0.004 0.000 0.270 336 T C 1.020 175.779 174.700 0.098 0.000 1.107 336 T CA 1.220 63.384 62.100 0.106 0.000 1.118 336 T CB -0.662 68.240 68.868 0.056 0.000 0.889 336 T HN 0.562 nan 8.240 nan 0.000 0.506 337 N N 1.158 119.941 118.700 0.138 0.000 2.322 337 N HA 0.240 4.982 4.740 0.004 0.000 0.194 337 N C 1.533 177.115 175.510 0.121 0.000 1.126 337 N CA 0.522 53.635 53.050 0.105 0.000 0.845 337 N CB -0.332 38.206 38.487 0.085 0.000 0.976 337 N HN 0.583 nan 8.380 nan 0.000 0.475 338 G N -0.277 108.612 108.800 0.150 0.000 2.225 338 G HA2 -0.287 3.675 3.960 0.004 0.000 0.254 338 G HA3 -0.287 3.675 3.960 0.004 0.000 0.254 338 G C -0.052 174.961 174.900 0.188 0.000 0.988 338 G CA 0.276 45.463 45.100 0.145 0.000 0.625 338 G HN 0.375 nan 8.290 nan 0.000 0.527 339 K N -0.171 120.355 120.400 0.211 0.000 2.202 339 K HA 0.428 4.751 4.320 0.004 0.000 0.264 339 K C 0.029 176.779 176.600 0.249 0.000 1.010 339 K CA -0.397 56.000 56.287 0.183 0.000 0.940 339 K CB 0.578 33.221 32.500 0.239 0.000 0.983 339 K HN 0.231 nan 8.250 nan 0.000 0.475 340 W N 0.591 121.790 121.300 -0.168 0.000 2.516 340 W HA 0.356 5.019 4.660 0.005 0.000 0.343 340 W C 0.356 176.823 176.519 -0.087 0.000 1.094 340 W CA -0.784 56.371 57.345 -0.317 0.000 1.250 340 W CB 0.146 29.241 29.460 -0.608 0.000 1.308 340 W HN 0.538 nan 8.180 nan 0.000 0.588 341 N N 1.367 120.099 118.700 0.052 0.000 2.324 341 N HA 0.158 4.900 4.740 0.004 0.000 0.285 341 N C -1.540 174.075 175.510 0.175 0.000 1.076 341 N CA -0.495 52.654 53.050 0.164 0.000 0.864 341 N CB 1.292 39.794 38.487 0.025 0.000 1.632 341 N HN 0.322 nan 8.380 nan 0.000 0.478 342 D N 1.346 121.880 120.400 0.224 0.000 2.350 342 D HA 0.366 5.008 4.640 0.004 0.000 0.249 342 D C -0.189 176.194 176.300 0.139 0.000 1.119 342 D CA -0.009 54.100 54.000 0.182 0.000 0.886 342 D CB 1.361 42.265 40.800 0.173 0.000 1.195 342 D HN 0.538 nan 8.370 nan 0.000 0.437 343 R N 0.681 121.272 120.500 0.152 0.000 2.774 343 R HA 0.648 4.991 4.340 0.004 0.000 0.272 343 R C -1.360 175.033 176.300 0.156 0.000 1.000 343 R CA -0.764 55.424 56.100 0.146 0.000 0.906 343 R CB 1.627 32.011 30.300 0.139 0.000 1.227 343 R HN 0.531 nan 8.270 nan 0.000 0.468 344 A N 1.617 124.518 122.820 0.134 0.000 2.511 344 A HA 0.122 4.444 4.320 0.004 0.000 0.242 344 A C 0.848 178.527 177.584 0.159 0.000 1.069 344 A CA -0.093 52.009 52.037 0.108 0.000 0.763 344 A CB -0.301 18.755 19.000 0.092 0.000 1.001 344 A HN 0.968 nan 8.150 nan 0.000 0.498 345 c N 2.221 120.852 118.600 0.051 0.000 2.437 345 c HA 0.019 4.591 4.570 0.004 0.000 0.283 345 c C 2.485 176.662 174.090 0.144 0.000 1.424 345 c CA 0.787 57.113 56.329 -0.005 0.000 1.782 345 c CB -1.424 40.987 42.510 -0.165 0.000 1.833 345 c HN 0.993 nan 8.230 nan 0.000 0.532 346 G N 0.196 109.083 108.800 0.145 0.000 2.650 346 G HA2 -0.016 3.946 3.960 0.004 0.000 0.214 346 G HA3 -0.016 3.946 3.960 0.004 0.000 0.214 346 G C 0.602 175.621 174.900 0.200 0.000 1.136 346 G CA 0.191 45.380 45.100 0.148 0.000 0.789 346 G HN 0.473 nan 8.290 nan 0.000 0.536 347 E N 0.721 121.079 120.200 0.262 0.000 2.404 347 E HA 0.207 4.560 4.350 0.004 0.000 0.261 347 E C -0.164 176.618 176.600 0.302 0.000 1.074 347 E CA 0.202 56.738 56.400 0.228 0.000 0.917 347 E CB 0.874 30.679 29.700 0.176 0.000 0.965 347 E HN 0.207 nan 8.360 nan 0.000 0.433 348 K N 2.512 123.006 120.400 0.158 0.000 2.211 348 K HA 0.391 4.714 4.320 0.004 0.000 0.275 348 K C 0.161 176.745 176.600 -0.027 0.000 1.024 348 K CA -0.631 55.748 56.287 0.152 0.000 0.887 348 K CB 1.245 33.815 32.500 0.115 0.000 1.084 348 K HN 0.126 nan 8.250 nan 0.000 0.463 349 R N 1.541 121.978 120.500 -0.105 0.000 2.836 349 R HA 0.344 4.686 4.340 0.004 0.000 0.269 349 R C -0.840 175.406 176.300 -0.091 0.000 1.010 349 R CA -1.357 54.551 56.100 -0.320 0.000 0.930 349 R CB 0.912 30.584 30.300 -1.045 0.000 1.218 349 R HN 0.430 nan 8.270 nan 0.000 0.473 350 L N 1.299 122.460 121.223 -0.104 0.000 2.525 350 L HA 0.046 4.388 4.340 0.004 0.000 0.278 350 L C -0.547 176.305 176.870 -0.030 0.000 1.218 350 L CA 0.415 55.222 54.840 -0.055 0.000 0.878 350 L CB 0.546 42.558 42.059 -0.077 0.000 1.127 350 L HN 0.263 nan 8.230 nan 0.000 0.492 351 V N 6.457 126.332 119.914 -0.065 0.000 2.385 351 V HA 0.370 4.492 4.120 0.004 0.000 0.269 351 V C -0.174 175.854 176.094 -0.110 0.000 1.043 351 V CA -0.425 61.836 62.300 -0.065 0.000 0.906 351 V CB 1.156 32.899 31.823 -0.133 0.000 0.995 351 V HN 0.543 nan 8.190 nan 0.000 0.467 352 V N 4.731 124.613 119.914 -0.053 0.000 2.525 352 V HA 0.434 4.557 4.120 0.004 0.000 0.299 352 V C -0.172 175.913 176.094 -0.015 0.000 1.034 352 V CA -0.486 61.791 62.300 -0.038 0.000 0.863 352 V CB 1.780 33.564 31.823 -0.065 0.000 0.999 352 V HN 0.948 nan 8.190 nan 0.000 0.423 353 c N 3.691 122.282 118.600 -0.016 0.000 2.399 353 c HA 0.793 5.366 4.570 0.004 0.000 0.348 353 c C 0.144 174.110 174.090 -0.205 0.000 1.183 353 c CA -0.747 55.474 56.329 -0.180 0.000 2.023 353 c CB 1.289 43.587 42.510 -0.353 0.000 2.361 353 c HN 1.019 nan 8.230 nan 0.000 0.521 354 E N 0.601 120.552 120.200 -0.414 0.000 2.212 354 E HA 0.790 5.143 4.350 0.004 0.000 0.268 354 E C -1.630 174.556 176.600 -0.689 0.000 0.902 354 E CA -0.337 55.836 56.400 -0.377 0.000 0.779 354 E CB 1.328 30.881 29.700 -0.245 0.000 1.172 354 E HN 0.512 nan 8.360 nan 0.000 0.409 355 F N 0.000 119.885 119.950 -0.109 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 355 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574