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 3g84_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 FTNGKWNDVA 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 -0.004 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 -0.295 115.403 115.700 -0.004 0.000 2.524 206 S HA 0.229 4.700 4.470 0.002 0.000 0.216 206 S C 1.505 176.102 174.600 -0.005 0.000 0.987 206 S CA 1.206 59.403 58.200 -0.005 0.000 0.909 206 S CB 0.415 63.612 63.200 -0.005 0.000 0.781 206 S HN 0.870 nan 8.310 nan 0.000 0.521 207 L N 1.972 123.193 121.223 -0.005 0.000 2.221 207 L HA 0.421 4.763 4.340 0.002 0.000 0.202 207 L C 2.481 179.348 176.870 -0.005 0.000 1.074 207 L CA 1.046 55.883 54.840 -0.005 0.000 0.795 207 L CB -0.864 41.192 42.059 -0.005 0.000 0.960 207 L HN 0.219 nan 8.230 nan 0.000 0.458 208 R N -0.252 120.246 120.500 -0.004 0.000 2.113 208 R HA -0.270 4.072 4.340 0.002 0.000 0.244 208 R C 2.250 178.548 176.300 -0.004 0.000 1.142 208 R CA 2.375 58.473 56.100 -0.004 0.000 0.953 208 R CB -0.455 29.843 30.300 -0.003 0.000 0.860 208 R HN 0.651 nan 8.270 nan 0.000 0.438 209 Q N -0.623 119.175 119.800 -0.005 0.000 2.172 209 Q HA -0.139 4.202 4.340 0.002 0.000 0.200 209 Q C 1.558 177.554 176.000 -0.006 0.000 0.964 209 Q CA 1.082 56.882 55.803 -0.005 0.000 0.855 209 Q CB 0.249 28.984 28.738 -0.006 0.000 0.918 209 Q HN 0.406 nan 8.270 nan 0.000 0.444 210 Q N -0.476 119.320 119.800 -0.007 0.000 2.339 210 Q HA 0.021 4.362 4.340 0.002 0.000 0.205 210 Q C 2.137 178.132 176.000 -0.008 0.000 0.925 210 Q CA 0.577 56.376 55.803 -0.008 0.000 0.898 210 Q CB 0.399 29.132 28.738 -0.009 0.000 1.013 210 Q HN 0.247 nan 8.270 nan 0.000 0.504 211 V N 1.164 121.074 119.914 -0.006 0.000 2.453 211 V HA -0.180 3.942 4.120 0.002 0.000 0.247 211 V C 2.231 178.322 176.094 -0.004 0.000 1.048 211 V CA 1.576 63.873 62.300 -0.005 0.000 1.049 211 V CB -0.382 31.439 31.823 -0.004 0.000 0.672 211 V HN 0.358 nan 8.190 nan 0.000 0.457 212 E N 0.142 120.340 120.200 -0.004 0.000 2.160 212 E HA -0.233 4.118 4.350 0.002 0.000 0.195 212 E C 2.180 178.779 176.600 -0.003 0.000 0.991 212 E CA 1.346 57.745 56.400 -0.002 0.000 0.810 212 E CB -0.095 29.603 29.700 -0.003 0.000 0.742 212 E HN 0.609 nan 8.360 nan 0.000 0.466 213 A N 0.475 123.291 122.820 -0.006 0.000 1.903 213 A HA -0.072 4.249 4.320 0.002 0.000 0.213 213 A C 1.990 179.569 177.584 -0.008 0.000 1.185 213 A CA 0.431 52.463 52.037 -0.009 0.000 0.628 213 A CB -0.395 18.597 19.000 -0.013 0.000 0.830 213 A HN 0.301 nan 8.150 nan 0.000 0.446 214 L N -0.127 121.092 121.223 -0.007 0.000 2.129 214 L HA -0.217 4.125 4.340 0.002 0.000 0.212 214 L C 2.404 179.274 176.870 0.000 0.000 1.087 214 L CA 1.858 56.694 54.840 -0.006 0.000 0.757 214 L CB -0.635 41.420 42.059 -0.007 0.000 0.896 214 L HN 0.377 nan 8.230 nan 0.000 0.434 215 Q N -0.566 119.235 119.800 0.002 0.000 2.030 215 Q HA -0.144 4.197 4.340 0.002 0.000 0.204 215 Q C 2.133 178.143 176.000 0.017 0.000 0.986 215 Q CA 1.809 57.617 55.803 0.008 0.000 0.843 215 Q CB -0.847 27.895 28.738 0.006 0.000 0.904 215 Q HN 0.629 nan 8.270 nan 0.000 0.420 216 G N 0.536 109.345 108.800 0.015 0.000 2.422 216 G HA2 -0.266 3.695 3.960 0.002 0.000 0.218 216 G HA3 -0.266 3.695 3.960 0.002 0.000 0.218 216 G C 1.385 176.312 174.900 0.046 0.000 1.146 216 G CA 0.558 45.673 45.100 0.026 0.000 0.769 216 G HN 0.363 nan 8.290 nan 0.000 0.547 217 Q N -0.241 119.575 119.800 0.025 0.000 2.084 217 Q HA -0.062 4.279 4.340 0.002 0.000 0.202 217 Q C 2.806 178.850 176.000 0.073 0.000 0.978 217 Q CA 1.390 57.214 55.803 0.036 0.000 0.844 217 Q CB -0.161 28.580 28.738 0.004 0.000 0.898 217 Q HN 0.429 nan 8.270 nan 0.000 0.426 218 V N 0.828 120.768 119.914 0.044 0.000 2.548 218 V HA -0.200 3.921 4.120 0.002 0.000 0.249 218 V C 2.138 178.260 176.094 0.046 0.000 1.055 218 V CA 1.269 63.588 62.300 0.032 0.000 1.065 218 V CB -0.420 31.410 31.823 0.013 0.000 0.681 218 V HN 0.302 nan 8.190 nan 0.000 0.462 219 Q N -0.404 119.430 119.800 0.057 0.000 2.083 219 Q HA -0.164 4.177 4.340 0.002 0.000 0.198 219 Q C 2.266 178.311 176.000 0.075 0.000 0.969 219 Q CA 1.623 57.461 55.803 0.057 0.000 0.838 219 Q CB -0.745 28.025 28.738 0.052 0.000 0.900 219 Q HN 0.755 nan 8.270 nan 0.000 0.436 220 H N 0.631 119.709 119.070 0.013 0.000 2.387 220 H HA -0.045 4.512 4.556 0.002 0.000 0.299 220 H C 1.944 177.289 175.328 0.028 0.000 1.099 220 H CA 1.049 57.107 56.048 0.017 0.000 1.315 220 H CB 0.099 29.866 29.762 0.008 0.000 1.380 220 H HN 0.167 nan 8.280 nan 0.000 0.513 221 L N 0.396 121.652 121.223 0.055 0.000 2.156 221 L HA -0.152 4.189 4.340 0.002 0.000 0.208 221 L C 2.753 179.646 176.870 0.038 0.000 1.095 221 L CA 0.844 55.692 54.840 0.013 0.000 0.770 221 L CB -0.240 41.831 42.059 0.020 0.000 0.914 221 L HN 0.381 nan 8.230 nan 0.000 0.439 222 Q N -0.590 119.238 119.800 0.047 0.000 2.123 222 Q HA -0.145 4.196 4.340 0.002 0.000 0.199 222 Q C 2.367 178.411 176.000 0.073 0.000 0.966 222 Q CA 1.473 57.334 55.803 0.097 0.000 0.845 222 Q CB -0.060 28.718 28.738 0.067 0.000 0.907 222 Q HN 0.530 nan 8.270 nan 0.000 0.439 223 A N 1.204 124.022 122.820 -0.003 0.000 1.872 223 A HA -0.049 4.272 4.320 0.002 0.000 0.214 223 A C 2.308 179.857 177.584 -0.057 0.000 1.187 223 A CA 1.464 53.479 52.037 -0.037 0.000 0.614 223 A CB -0.730 18.233 19.000 -0.062 0.000 0.826 223 A HN 0.368 nan 8.150 nan 0.000 0.442 224 A N -0.822 121.920 122.820 -0.130 0.000 1.851 224 A HA -0.104 4.218 4.320 0.002 0.000 0.216 224 A C 2.071 179.688 177.584 0.054 0.000 1.195 224 A CA 1.795 53.771 52.037 -0.102 0.000 0.622 224 A CB -0.934 17.930 19.000 -0.226 0.000 0.831 224 A HN 0.742 nan 8.150 nan 0.000 0.444 225 F N 1.008 120.922 119.950 -0.060 0.000 2.161 225 F HA -0.149 4.379 4.527 0.002 0.000 0.300 225 F C 2.656 178.519 175.800 0.105 0.000 1.089 225 F CA 1.549 59.554 58.000 0.008 0.000 1.282 225 F CB -0.569 38.410 39.000 -0.036 0.000 1.010 225 F HN 0.233 nan 8.300 nan 0.000 0.485 226 S N -0.361 115.304 115.700 -0.059 0.000 2.348 226 S HA -0.291 4.180 4.470 0.002 0.000 0.221 226 S C 2.195 176.708 174.600 -0.145 0.000 1.033 226 S CA 1.619 59.727 58.200 -0.154 0.000 1.010 226 S CB -0.635 62.536 63.200 -0.048 0.000 0.891 226 S HN 0.694 nan 8.310 nan 0.000 0.442 227 Q N -1.064 118.696 119.800 -0.066 0.000 2.224 227 Q HA -0.173 4.168 4.340 0.002 0.000 0.203 227 Q C 1.917 177.893 176.000 -0.040 0.000 0.970 227 Q CA 1.529 57.301 55.803 -0.053 0.000 0.865 227 Q CB -0.289 28.432 28.738 -0.027 0.000 0.922 227 Q HN 0.846 nan 8.270 nan 0.000 0.445 228 Y N 0.904 121.116 120.300 -0.147 0.000 2.242 228 Y HA -0.112 4.439 4.550 0.001 0.000 0.291 228 Y C 1.821 177.615 175.900 -0.177 0.000 1.137 228 Y CA 1.577 59.605 58.100 -0.121 0.000 1.181 228 Y CB 0.046 38.473 38.460 -0.056 0.000 0.989 228 Y HN -0.054 nan 8.280 nan 0.000 0.527 229 K N 0.591 120.780 120.400 -0.352 0.000 2.032 229 K HA -0.195 4.126 4.320 0.002 0.000 0.209 229 K C 2.061 178.474 176.600 -0.311 0.000 1.048 229 K CA 1.963 57.985 56.287 -0.441 0.000 0.927 229 K CB -0.165 32.060 32.500 -0.458 0.000 0.712 229 K HN 0.336 nan 8.250 nan 0.000 0.441 230 K N 0.595 120.864 120.400 -0.218 0.000 2.020 230 K HA -0.169 4.152 4.320 0.002 0.000 0.212 230 K C 2.126 178.653 176.600 -0.121 0.000 1.050 230 K CA 1.708 57.912 56.287 -0.139 0.000 0.929 230 K CB -0.350 32.081 32.500 -0.116 0.000 0.714 230 K HN -0.053 nan 8.250 nan 0.000 0.443 231 V N 1.586 121.402 119.914 -0.163 0.000 2.287 231 V HA -0.275 3.847 4.120 0.002 0.000 0.248 231 V C 2.406 178.422 176.094 -0.131 0.000 1.053 231 V CA 2.262 64.491 62.300 -0.118 0.000 1.027 231 V CB -0.546 31.201 31.823 -0.126 0.000 0.646 231 V HN 0.403 nan 8.190 nan 0.000 0.447 232 E N 0.661 120.660 120.200 -0.335 0.000 2.085 232 E HA -0.206 4.146 4.350 0.002 0.000 0.194 232 E C 1.928 178.444 176.600 -0.141 0.000 0.994 232 E CA 1.630 57.848 56.400 -0.303 0.000 0.801 232 E CB -0.488 28.910 29.700 -0.505 0.000 0.743 232 E HN 0.590 nan 8.360 nan 0.000 0.453 233 L N -0.392 120.768 121.223 -0.104 0.000 2.376 233 L HA 0.062 4.403 4.340 0.002 0.000 0.219 233 L C 0.726 177.620 176.870 0.041 0.000 1.133 233 L CA -0.116 54.705 54.840 -0.032 0.000 0.816 233 L CB -0.194 41.848 42.059 -0.029 0.000 0.933 233 L HN 0.119 nan 8.230 nan 0.000 0.449 234 F N 2.821 122.720 119.950 -0.085 0.000 2.411 234 F HA 0.346 4.874 4.527 0.002 0.000 0.350 234 F C -1.761 174.009 175.800 -0.049 0.000 1.114 234 F CA -2.094 55.872 58.000 -0.057 0.000 1.135 234 F CB 1.034 40.000 39.000 -0.058 0.000 1.120 234 F HN -0.194 nan 8.300 nan 0.000 0.495 235 P HA 0.224 nan 4.420 nan 0.000 0.278 235 P C -0.659 176.476 177.300 -0.275 0.000 1.502 235 P CA 0.177 62.860 63.100 -0.695 0.000 1.114 235 P CB 0.390 31.472 31.700 -1.030 0.000 1.541 236 N N 0.226 118.819 118.700 -0.179 0.000 2.204 236 N HA 0.211 4.952 4.740 0.002 0.000 0.219 236 N C 0.545 176.039 175.510 -0.028 0.000 1.151 236 N CA 0.239 53.231 53.050 -0.098 0.000 0.867 236 N CB 1.199 39.629 38.487 -0.095 0.000 1.043 236 N HN 0.151 nan 8.380 nan 0.000 0.516 237 G N -0.220 108.575 108.800 -0.009 0.000 2.542 237 G HA2 0.520 4.482 3.960 0.002 0.000 0.311 237 G HA3 0.520 4.482 3.960 0.002 0.000 0.311 237 G C -0.948 173.992 174.900 0.067 0.000 1.298 237 G CA -0.222 44.904 45.100 0.043 0.000 0.973 237 G HN -0.176 nan 8.290 nan 0.000 0.487 238 Q N 0.160 120.036 119.800 0.126 0.000 2.353 238 Q HA 0.578 4.920 4.340 0.002 0.000 0.268 238 Q C -0.793 175.272 176.000 0.109 0.000 1.045 238 Q CA -0.544 55.343 55.803 0.141 0.000 0.811 238 Q CB 2.191 31.064 28.738 0.225 0.000 1.305 238 Q HN 0.475 nan 8.270 nan 0.000 0.447 239 S N 1.050 116.784 115.700 0.057 0.000 2.475 239 S HA 0.718 5.190 4.470 0.002 0.000 0.298 239 S C -1.262 173.346 174.600 0.014 0.000 1.119 239 S CA -0.537 57.666 58.200 0.005 0.000 1.085 239 S CB 0.989 64.182 63.200 -0.011 0.000 1.028 239 S HN 0.381 nan 8.310 nan 0.000 0.489 240 V N 5.655 125.550 119.914 -0.031 0.000 2.671 240 V HA 0.630 4.752 4.120 0.002 0.000 0.292 240 V C 0.377 176.440 176.094 -0.052 0.000 1.115 240 V CA 0.724 63.015 62.300 -0.014 0.000 0.918 240 V CB 0.424 32.277 31.823 0.049 0.000 1.036 240 V HN 1.345 nan 8.190 nan 0.000 0.445 241 G N 6.119 114.899 108.800 -0.033 0.000 2.591 241 G HA2 -0.286 3.676 3.960 0.002 0.000 0.298 241 G HA3 -0.286 3.676 3.960 0.002 0.000 0.298 241 G C 0.352 175.226 174.900 -0.043 0.000 1.195 241 G CA 0.805 45.883 45.100 -0.036 0.000 0.989 241 G HN 0.964 nan 8.290 nan 0.000 0.551 242 E N 0.908 121.076 120.200 -0.053 0.000 2.451 242 E HA 0.262 4.613 4.350 0.002 0.000 0.194 242 E C 0.712 177.270 176.600 -0.071 0.000 1.027 242 E CA 0.118 56.491 56.400 -0.044 0.000 0.914 242 E CB 0.415 30.097 29.700 -0.031 0.000 1.054 242 E HN 0.437 nan 8.360 nan 0.000 0.461 243 K N 1.337 121.660 120.400 -0.129 0.000 2.328 243 K HA 0.403 4.724 4.320 0.002 0.000 0.246 243 K C -1.152 175.290 176.600 -0.263 0.000 0.955 243 K CA -0.663 55.493 56.287 -0.219 0.000 0.817 243 K CB 1.321 33.612 32.500 -0.347 0.000 1.208 243 K HN -0.109 nan 8.250 nan 0.000 0.432 244 I N 3.449 123.873 120.570 -0.243 0.000 2.465 244 I HA 0.345 4.516 4.170 0.002 0.000 0.291 244 I C -0.765 175.215 176.117 -0.228 0.000 1.014 244 I CA -0.694 60.509 61.300 -0.162 0.000 1.093 244 I CB 1.071 39.094 38.000 0.039 0.000 1.267 244 I HN 0.517 nan 8.210 nan 0.000 0.431 245 F N 4.448 124.438 119.950 0.067 0.000 2.399 245 F HA 0.586 5.114 4.527 0.002 0.000 0.334 245 F C 0.478 176.326 175.800 0.080 0.000 1.097 245 F CA -0.599 57.428 58.000 0.045 0.000 1.076 245 F CB 1.295 40.296 39.000 0.001 0.000 1.162 245 F HN 0.342 nan 8.300 nan 0.000 0.495 246 K N 0.886 121.460 120.400 0.289 0.000 2.525 246 K HA 0.402 4.723 4.320 0.002 0.000 0.254 246 K C -1.078 175.582 176.600 0.099 0.000 0.934 246 K CA -0.506 55.895 56.287 0.190 0.000 0.802 246 K CB 2.043 34.691 32.500 0.247 0.000 1.295 246 K HN 0.686 nan 8.250 nan 0.000 0.433 247 T N 1.561 116.123 114.554 0.014 0.000 2.907 247 T HA 0.481 4.833 4.350 0.002 0.000 0.284 247 T C 0.741 175.361 174.700 -0.132 0.000 1.004 247 T CA -0.056 62.001 62.100 -0.073 0.000 1.063 247 T CB 1.240 70.053 68.868 -0.092 0.000 0.992 247 T HN 0.647 nan 8.240 nan 0.000 0.483 248 A N 2.157 124.805 122.820 -0.287 0.000 2.251 248 A HA 0.478 4.799 4.320 0.002 0.000 0.209 248 A C 1.819 179.089 177.584 -0.523 0.000 1.187 248 A CA 0.769 52.521 52.037 -0.476 0.000 0.823 248 A CB -0.863 17.617 19.000 -0.866 0.000 0.846 248 A HN 1.734 nan 8.150 nan 0.000 0.486 249 G N -1.647 106.962 108.800 -0.318 0.000 2.205 249 G HA2 -0.290 3.672 3.960 0.002 0.000 0.261 249 G HA3 -0.290 3.672 3.960 0.002 0.000 0.261 249 G C 0.125 175.020 174.900 -0.009 0.000 0.980 249 G CA 0.797 45.829 45.100 -0.114 0.000 0.632 249 G HN 1.428 nan 8.290 nan 0.000 0.533 250 F N -1.362 118.588 119.950 0.000 0.000 2.894 250 F HA 0.866 5.394 4.527 0.002 0.000 0.332 250 F C -0.188 175.615 175.800 0.006 0.000 1.192 250 F CA -1.409 56.592 58.000 0.002 0.000 0.980 250 F CB 1.029 40.033 39.000 0.006 0.000 1.448 250 F HN 0.709 nan 8.300 nan 0.000 0.514 251 V N -0.781 119.376 119.914 0.405 0.000 2.864 251 V HA 0.870 4.991 4.120 0.002 0.000 0.314 251 V C -1.093 175.186 176.094 0.310 0.000 1.073 251 V CA -0.852 61.588 62.300 0.234 0.000 0.956 251 V CB 1.864 33.751 31.823 0.106 0.000 1.023 251 V HN 0.944 nan 8.190 nan 0.000 0.435 252 K N 2.760 123.313 120.400 0.255 0.000 2.556 252 K HA 0.560 4.882 4.320 0.002 0.000 0.274 252 K C -3.093 173.697 176.600 0.317 0.000 0.966 252 K CA -1.810 54.626 56.287 0.248 0.000 0.865 252 K CB 2.636 35.287 32.500 0.252 0.000 1.444 252 K HN 0.443 nan 8.250 nan 0.000 0.433 253 P HA -0.011 nan 4.420 nan 0.000 0.269 253 P C 0.339 177.784 177.300 0.242 0.000 1.217 253 P CA -0.149 63.148 63.100 0.328 0.000 0.783 253 P CB 0.310 32.119 31.700 0.181 0.000 0.898 254 F N 1.963 121.806 119.950 -0.178 0.000 2.043 254 F HA -0.293 4.236 4.527 0.002 0.000 0.297 254 F C 2.181 177.828 175.800 -0.255 0.000 1.118 254 F CA 2.471 60.079 58.000 -0.654 0.000 1.202 254 F CB -1.296 37.167 39.000 -0.896 0.000 0.965 254 F HN 0.216 nan 8.300 nan 0.000 0.482 255 T N 0.122 114.615 114.554 -0.101 0.000 2.803 255 T HA -0.206 4.146 4.350 0.002 0.000 0.269 255 T C 1.727 176.335 174.700 -0.154 0.000 1.052 255 T CA 1.828 63.837 62.100 -0.151 0.000 1.136 255 T CB -0.324 68.549 68.868 0.009 0.000 0.864 255 T HN 0.454 nan 8.240 nan 0.000 0.467 256 E N 0.724 120.883 120.200 -0.068 0.000 2.076 256 E HA 0.049 4.400 4.350 0.002 0.000 0.190 256 E C 2.530 179.113 176.600 -0.028 0.000 0.979 256 E CA 0.869 57.259 56.400 -0.017 0.000 0.807 256 E CB -0.134 29.596 29.700 0.050 0.000 0.761 256 E HN 0.453 nan 8.360 nan 0.000 0.454 257 A N 1.299 124.091 122.820 -0.047 0.000 2.014 257 A HA -0.203 4.118 4.320 0.002 0.000 0.218 257 A C 2.107 179.579 177.584 -0.186 0.000 1.163 257 A CA 1.207 53.217 52.037 -0.045 0.000 0.652 257 A CB -0.356 18.676 19.000 0.055 0.000 0.808 257 A HN 0.198 nan 8.150 nan 0.000 0.449 258 Q N -0.783 118.781 119.800 -0.393 0.000 2.084 258 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 258 Q C 1.872 177.726 176.000 -0.243 0.000 0.978 258 Q CA 1.681 57.205 55.803 -0.465 0.000 0.844 258 Q CB -0.196 28.064 28.738 -0.796 0.000 0.898 258 Q HN 0.528 nan 8.270 nan 0.000 0.426 259 L N 0.254 121.374 121.223 -0.173 0.000 2.240 259 L HA -0.014 4.328 4.340 0.002 0.000 0.211 259 L C 1.869 178.710 176.870 -0.048 0.000 1.106 259 L CA 1.017 55.802 54.840 -0.091 0.000 0.793 259 L CB -0.126 41.895 42.059 -0.063 0.000 0.927 259 L HN 0.282 nan 8.230 nan 0.000 0.446 260 L N -1.564 119.637 121.223 -0.037 0.000 2.046 260 L HA -0.288 4.053 4.340 0.002 0.000 0.208 260 L C 2.501 179.370 176.870 -0.002 0.000 1.077 260 L CA 1.512 56.358 54.840 0.009 0.000 0.747 260 L CB -0.742 41.339 42.059 0.036 0.000 0.896 260 L HN 0.402 nan 8.230 nan 0.000 0.432 261 c N -0.822 117.742 118.600 -0.059 0.000 2.489 261 c HA -0.135 4.436 4.570 0.002 0.000 0.279 261 c C 3.072 177.121 174.090 -0.067 0.000 1.266 261 c CA 1.204 57.476 56.329 -0.094 0.000 1.707 261 c CB -1.159 41.253 42.510 -0.164 0.000 2.059 261 c HN 0.656 nan 8.230 nan 0.000 0.481 262 T N -0.000 114.513 114.554 -0.069 0.000 2.737 262 T HA -0.288 4.063 4.350 0.002 0.000 0.269 262 T C 1.535 176.235 174.700 -0.001 0.000 1.040 262 T CA 1.858 63.932 62.100 -0.043 0.000 1.142 262 T CB -0.526 68.313 68.868 -0.048 0.000 0.861 262 T HN 0.691 nan 8.240 nan 0.000 0.456 263 Q N 0.653 120.461 119.800 0.012 0.000 2.331 263 Q HA 0.379 4.720 4.340 0.002 0.000 0.203 263 Q C 2.508 178.548 176.000 0.066 0.000 0.944 263 Q CA 0.714 56.536 55.803 0.032 0.000 0.892 263 Q CB -0.153 28.600 28.738 0.025 0.000 0.983 263 Q HN 0.716 nan 8.270 nan 0.000 0.482 264 A N 0.380 123.260 122.820 0.100 0.000 2.239 264 A HA 0.219 4.540 4.320 0.002 0.000 0.209 264 A C 1.450 179.197 177.584 0.271 0.000 1.171 264 A CA 0.874 53.023 52.037 0.185 0.000 0.768 264 A CB -0.510 18.656 19.000 0.276 0.000 0.790 264 A HN 0.452 nan 8.150 nan 0.000 0.478 265 G N -2.889 106.014 108.800 0.172 0.000 2.141 265 G HA2 0.020 3.981 3.960 0.002 0.000 0.242 265 G HA3 0.020 3.981 3.960 0.002 0.000 0.242 265 G C 0.701 175.703 174.900 0.170 0.000 0.982 265 G CA 0.487 45.684 45.100 0.163 0.000 0.662 265 G HN 1.456 nan 8.290 nan 0.000 0.527 266 G N -0.930 107.895 108.800 0.042 0.000 3.291 266 G HA2 0.904 4.865 3.960 0.002 0.000 0.173 266 G HA3 0.904 4.865 3.960 0.002 0.000 0.173 266 G C -0.391 174.365 174.900 -0.240 0.000 1.099 266 G CA 0.612 45.565 45.100 -0.244 0.000 0.794 266 G HN 1.414 nan 8.290 nan 0.000 0.651 267 Q N -1.428 118.164 119.800 -0.347 0.000 2.756 267 Q HA 0.491 4.833 4.340 0.002 0.000 0.295 267 Q C -1.287 174.592 176.000 -0.202 0.000 0.903 267 Q CA -0.970 54.706 55.803 -0.212 0.000 0.768 267 Q CB 1.122 29.782 28.738 -0.129 0.000 1.472 267 Q HN 0.415 nan 8.270 nan 0.000 0.416 268 L N 1.504 122.649 121.223 -0.129 0.000 2.529 268 L HA 0.241 4.582 4.340 0.002 0.000 0.287 268 L C 0.494 177.355 176.870 -0.016 0.000 1.241 268 L CA 0.282 55.077 54.840 -0.075 0.000 0.857 268 L CB 0.228 42.261 42.059 -0.044 0.000 1.113 268 L HN 0.846 nan 8.230 nan 0.000 0.504 269 A N 2.488 125.321 122.820 0.022 0.000 2.545 269 A HA 0.213 4.534 4.320 0.002 0.000 0.253 269 A C 0.373 178.008 177.584 0.085 0.000 1.074 269 A CA 0.078 52.191 52.037 0.125 0.000 0.760 269 A CB -0.150 18.806 19.000 -0.073 0.000 1.005 269 A HN 0.666 nan 8.150 nan 0.000 0.506 270 S N 5.072 120.878 115.700 0.177 0.000 2.139 270 S HA 0.302 4.773 4.470 0.002 0.000 0.183 270 S C -2.747 171.967 174.600 0.190 0.000 1.473 270 S CA -0.896 57.385 58.200 0.135 0.000 1.263 270 S CB 0.370 63.587 63.200 0.029 0.000 1.170 270 S HN 0.713 nan 8.310 nan 0.000 0.430 271 P HA 0.093 nan 4.420 nan 0.000 0.261 271 P C -0.258 177.183 177.300 0.236 0.000 1.203 271 P CA 0.044 63.297 63.100 0.256 0.000 0.767 271 P CB 0.402 32.234 31.700 0.221 0.000 0.785 272 R N 1.241 121.790 120.500 0.083 0.000 2.515 272 R HA 0.295 4.636 4.340 0.002 0.000 0.294 272 R C 0.508 176.684 176.300 -0.206 0.000 1.021 272 R CA -0.054 56.094 56.100 0.081 0.000 1.081 272 R CB 0.319 30.646 30.300 0.044 0.000 1.263 272 R HN 0.449 nan 8.270 nan 0.000 0.557 273 S N -1.593 113.726 115.700 -0.636 0.000 2.543 273 S HA 0.410 4.881 4.470 0.002 0.000 0.274 273 S C 0.234 174.302 174.600 -0.887 0.000 1.149 273 S CA -0.326 57.453 58.200 -0.702 0.000 0.866 273 S CB 1.483 64.534 63.200 -0.248 0.000 1.111 273 S HN 0.110 nan 8.310 nan 0.000 0.457 274 A N 2.889 125.346 122.820 -0.605 0.000 2.015 274 A HA 0.281 4.602 4.320 0.002 0.000 0.219 274 A C 2.163 179.686 177.584 -0.103 0.000 1.163 274 A CA 1.946 53.860 52.037 -0.206 0.000 0.646 274 A CB -1.168 17.838 19.000 0.011 0.000 0.806 274 A HN 1.399 nan 8.150 nan 0.000 0.448 275 A N -0.085 122.674 122.820 -0.103 0.000 1.897 275 A HA -0.103 4.218 4.320 0.002 0.000 0.215 275 A C 1.909 179.498 177.584 0.008 0.000 1.181 275 A CA 1.396 53.413 52.037 -0.033 0.000 0.620 275 A CB -0.429 18.555 19.000 -0.027 0.000 0.821 275 A HN 0.592 nan 8.150 nan 0.000 0.443 276 E N -0.496 119.703 120.200 -0.002 0.000 2.150 276 E HA -0.189 4.162 4.350 0.002 0.000 0.193 276 E C 1.821 178.499 176.600 0.129 0.000 0.985 276 E CA 1.168 57.660 56.400 0.154 0.000 0.814 276 E CB -0.200 29.600 29.700 0.166 0.000 0.752 276 E HN 0.662 nan 8.360 nan 0.000 0.466 277 N N 0.630 119.337 118.700 0.012 0.000 2.216 277 N HA -0.091 4.651 4.740 0.002 0.000 0.183 277 N C 1.635 177.162 175.510 0.028 0.000 1.017 277 N CA 1.192 54.273 53.050 0.051 0.000 0.861 277 N CB 0.008 38.591 38.487 0.161 0.000 0.986 277 N HN 0.115 nan 8.380 nan 0.000 0.428 278 A N -0.047 122.790 122.820 0.029 0.000 1.969 278 A HA 0.132 4.453 4.320 0.002 0.000 0.218 278 A C 2.201 179.800 177.584 0.025 0.000 1.169 278 A CA 1.601 53.655 52.037 0.029 0.000 0.635 278 A CB -0.834 18.182 19.000 0.026 0.000 0.810 278 A HN 0.401 nan 8.150 nan 0.000 0.445 279 A N -0.411 122.438 122.820 0.048 0.000 1.874 279 A HA 0.114 4.435 4.320 0.002 0.000 0.214 279 A C 2.066 179.657 177.584 0.012 0.000 1.189 279 A CA 1.421 53.506 52.037 0.081 0.000 0.615 279 A CB -0.658 18.452 19.000 0.183 0.000 0.830 279 A HN 0.680 nan 8.150 nan 0.000 0.443 280 L N 0.277 121.403 121.223 -0.161 0.000 2.013 280 L HA -0.260 4.081 4.340 0.002 0.000 0.212 280 L C 2.491 179.228 176.870 -0.222 0.000 1.073 280 L CA 2.838 57.380 54.840 -0.496 0.000 0.753 280 L CB -0.807 40.747 42.059 -0.842 0.000 0.890 280 L HN 0.624 nan 8.230 nan 0.000 0.432 281 Q N -1.070 118.665 119.800 -0.109 0.000 2.181 281 Q HA -0.265 4.076 4.340 0.002 0.000 0.205 281 Q C 2.175 178.162 176.000 -0.022 0.000 0.980 281 Q CA 1.824 57.605 55.803 -0.037 0.000 0.862 281 Q CB -0.167 28.580 28.738 0.015 0.000 0.905 281 Q HN 0.714 nan 8.270 nan 0.000 0.429 282 Q N -0.013 119.778 119.800 -0.015 0.000 2.170 282 Q HA -0.125 4.217 4.340 0.002 0.000 0.203 282 Q C 2.163 178.158 176.000 -0.010 0.000 0.976 282 Q CA 1.068 56.871 55.803 0.001 0.000 0.858 282 Q CB 0.070 28.821 28.738 0.021 0.000 0.907 282 Q HN 0.444 nan 8.270 nan 0.000 0.433 283 L N -0.555 120.649 121.223 -0.031 0.000 2.131 283 L HA -0.137 4.205 4.340 0.002 0.000 0.206 283 L C 2.217 179.056 176.870 -0.052 0.000 1.087 283 L CA 0.476 55.292 54.840 -0.040 0.000 0.767 283 L CB -0.058 41.972 42.059 -0.049 0.000 0.917 283 L HN 0.065 nan 8.230 nan 0.000 0.441 284 V N -0.993 118.883 119.914 -0.064 0.000 2.307 284 V HA -0.242 3.880 4.120 0.002 0.000 0.245 284 V C 2.390 178.472 176.094 -0.020 0.000 1.045 284 V CA 1.414 63.683 62.300 -0.051 0.000 1.024 284 V CB -0.211 31.579 31.823 -0.053 0.000 0.651 284 V HN 0.175 nan 8.190 nan 0.000 0.449 285 V N 0.486 120.395 119.914 -0.007 0.000 2.252 285 V HA -0.323 3.798 4.120 0.002 0.000 0.249 285 V C 2.764 178.856 176.094 -0.003 0.000 1.056 285 V CA 2.248 64.550 62.300 0.004 0.000 1.022 285 V CB -1.285 30.544 31.823 0.010 0.000 0.641 285 V HN 0.567 nan 8.190 nan 0.000 0.445 286 A N -0.407 122.406 122.820 -0.010 0.000 1.873 286 A HA -0.257 4.064 4.320 0.002 0.000 0.218 286 A C 2.202 179.774 177.584 -0.021 0.000 1.193 286 A CA 2.037 54.064 52.037 -0.015 0.000 0.629 286 A CB -0.479 18.508 19.000 -0.023 0.000 0.826 286 A HN 0.421 nan 8.150 nan 0.000 0.447 287 K N -1.013 119.370 120.400 -0.028 0.000 2.432 287 K HA -0.059 4.262 4.320 0.002 0.000 0.196 287 K C 0.485 177.076 176.600 -0.015 0.000 1.038 287 K CA 0.682 56.953 56.287 -0.028 0.000 0.986 287 K CB -0.568 31.909 32.500 -0.040 0.000 0.782 287 K HN 0.604 nan 8.250 nan 0.000 0.485 288 N N 1.868 120.563 118.700 -0.009 0.000 2.738 288 N HA -0.167 4.574 4.740 0.002 0.000 0.249 288 N C -1.512 174.000 175.510 0.003 0.000 1.047 288 N CA 0.599 53.650 53.050 0.001 0.000 0.707 288 N CB -0.534 37.954 38.487 0.002 0.000 0.937 288 N HN 0.055 nan 8.380 nan 0.000 0.545 289 E N -0.538 119.660 120.200 -0.005 0.000 2.287 289 E HA 0.518 4.869 4.350 0.002 0.000 0.274 289 E C -0.470 176.111 176.600 -0.031 0.000 0.896 289 E CA -0.331 56.061 56.400 -0.014 0.000 0.788 289 E CB 1.239 30.922 29.700 -0.027 0.000 1.244 289 E HN 0.388 nan 8.360 nan 0.000 0.408 290 A N 2.081 124.890 122.820 -0.019 0.000 2.498 290 A HA 0.584 4.906 4.320 0.002 0.000 0.239 290 A C 0.055 177.528 177.584 -0.186 0.000 1.068 290 A CA 0.369 52.364 52.037 -0.071 0.000 0.766 290 A CB 0.317 19.300 19.000 -0.029 0.000 1.003 290 A HN 0.553 nan 8.150 nan 0.000 0.497 291 A N 1.683 124.369 122.820 -0.223 0.000 2.374 291 A HA 0.735 5.056 4.320 0.002 0.000 0.317 291 A C -0.593 176.847 177.584 -0.240 0.000 1.094 291 A CA -0.593 51.309 52.037 -0.226 0.000 0.765 291 A CB 0.437 19.342 19.000 -0.158 0.000 1.268 291 A HN 0.640 nan 8.150 nan 0.000 0.438 292 F N 0.887 120.781 119.950 -0.095 0.000 2.518 292 F HA 0.383 4.911 4.527 0.002 0.000 0.359 292 F C 0.627 176.357 175.800 -0.117 0.000 1.118 292 F CA 0.165 58.130 58.000 -0.058 0.000 1.287 292 F CB 0.443 39.502 39.000 0.098 0.000 1.132 292 F HN 0.358 nan 8.300 nan 0.000 0.587 293 L N 1.458 122.729 121.223 0.080 0.000 2.335 293 L HA 0.361 4.702 4.340 0.002 0.000 0.268 293 L C 1.235 178.172 176.870 0.113 0.000 1.016 293 L CA -0.598 54.205 54.840 -0.060 0.000 0.805 293 L CB 1.259 43.091 42.059 -0.378 0.000 1.311 293 L HN 0.641 nan 8.230 nan 0.000 0.456 294 S N -0.711 115.050 115.700 0.102 0.000 2.515 294 S HA 0.045 4.516 4.470 0.002 0.000 0.231 294 S C 0.599 175.348 174.600 0.248 0.000 0.987 294 S CA 0.187 58.508 58.200 0.201 0.000 0.936 294 S CB -0.225 63.060 63.200 0.142 0.000 0.766 294 S HN 0.424 nan 8.310 nan 0.000 0.528 295 M N 2.286 121.967 119.600 0.135 0.000 2.235 295 M HA 0.517 4.998 4.480 0.002 0.000 0.351 295 M C 0.122 176.501 176.300 0.133 0.000 1.178 295 M CA 0.279 55.652 55.300 0.121 0.000 1.143 295 M CB 1.258 33.880 32.600 0.036 0.000 1.530 295 M HN 0.209 nan 8.290 nan 0.000 0.461 296 T N 0.095 114.727 114.554 0.129 0.000 3.295 296 T HA 0.355 4.706 4.350 0.002 0.000 0.331 296 T C -1.176 173.385 174.700 -0.232 0.000 1.142 296 T CA -0.960 61.114 62.100 -0.042 0.000 1.078 296 T CB 0.645 69.373 68.868 -0.233 0.000 1.150 296 T HN 0.784 nan 8.240 nan 0.000 0.465 297 D N 3.257 123.225 120.400 -0.720 0.000 2.881 297 D HA 0.225 4.867 4.640 0.002 0.000 0.240 297 D C 0.950 176.990 176.300 -0.433 0.000 1.249 297 D CA -0.417 53.152 54.000 -0.719 0.000 0.839 297 D CB 0.237 40.271 40.800 -1.277 0.000 1.042 297 D HN 0.333 nan 8.370 nan 0.000 0.475 298 S N 0.026 115.556 115.700 -0.283 0.000 2.461 298 S HA -0.080 4.391 4.470 0.002 0.000 0.228 298 S C 1.597 176.118 174.600 -0.132 0.000 1.005 298 S CA 0.275 58.361 58.200 -0.189 0.000 0.942 298 S CB 0.226 63.337 63.200 -0.148 0.000 0.776 298 S HN 0.435 nan 8.310 nan 0.000 0.514 299 K N 1.024 121.352 120.400 -0.119 0.000 1.965 299 K HA -0.025 4.297 4.320 0.002 0.000 0.214 299 K C -0.010 176.536 176.600 -0.089 0.000 1.046 299 K CA 1.129 57.367 56.287 -0.081 0.000 0.944 299 K CB -0.066 32.398 32.500 -0.060 0.000 0.726 299 K HN 0.109 nan 8.250 nan 0.000 0.441 300 T N 1.363 115.851 114.554 -0.110 0.000 2.815 300 T HA 0.114 4.465 4.350 0.002 0.000 0.289 300 T C -1.509 173.098 174.700 -0.154 0.000 1.000 300 T CA -0.582 61.456 62.100 -0.105 0.000 0.958 300 T CB 1.520 70.345 68.868 -0.072 0.000 0.944 300 T HN 0.213 nan 8.240 nan 0.000 0.442 301 E N 1.987 122.100 120.200 -0.145 0.000 2.534 301 E HA 0.272 4.623 4.350 0.002 0.000 0.264 301 E C 1.422 177.934 176.600 -0.147 0.000 0.981 301 E CA 1.874 58.173 56.400 -0.168 0.000 0.948 301 E CB -0.144 29.490 29.700 -0.110 0.000 0.934 301 E HN 0.886 nan 8.360 nan 0.000 0.459 302 G N 3.937 112.636 108.800 -0.169 0.000 2.268 302 G HA2 -0.337 3.624 3.960 0.002 0.000 0.240 302 G HA3 -0.337 3.624 3.960 0.002 0.000 0.240 302 G C 0.258 175.149 174.900 -0.014 0.000 1.010 302 G CA 0.482 45.543 45.100 -0.065 0.000 0.618 302 G HN 0.616 nan 8.290 nan 0.000 0.516 303 K N 0.501 120.841 120.400 -0.100 0.000 2.507 303 K HA 0.633 4.954 4.320 0.002 0.000 0.253 303 K C -0.756 175.799 176.600 -0.074 0.000 0.969 303 K CA -0.890 55.393 56.287 -0.006 0.000 0.908 303 K CB 0.294 32.787 32.500 -0.010 0.000 1.127 303 K HN -0.013 nan 8.250 nan 0.000 0.437 304 F N 1.973 121.941 119.950 0.030 0.000 2.399 304 F HA 0.244 4.772 4.527 0.002 0.000 0.342 304 F C 0.963 176.732 175.800 -0.051 0.000 1.106 304 F CA 0.159 58.173 58.000 0.024 0.000 1.196 304 F CB 1.563 40.646 39.000 0.138 0.000 1.163 304 F HN 0.424 nan 8.300 nan 0.000 0.547 305 T N -0.253 114.335 114.554 0.058 0.000 2.900 305 T HA 0.522 4.873 4.350 0.002 0.000 0.295 305 T C -0.827 173.863 174.700 -0.017 0.000 1.044 305 T CA -0.914 61.166 62.100 -0.033 0.000 0.995 305 T CB 0.910 69.782 68.868 0.007 0.000 1.072 305 T HN 0.215 nan 8.240 nan 0.000 0.473 306 Y N 1.913 122.278 120.300 0.108 0.000 2.459 306 Y HA 0.254 4.806 4.550 0.002 0.000 0.349 306 Y C -1.280 174.662 175.900 0.069 0.000 1.266 306 Y CA -1.473 56.678 58.100 0.086 0.000 1.483 306 Y CB -0.179 38.327 38.460 0.076 0.000 1.362 306 Y HN 0.475 nan 8.280 nan 0.000 0.628 307 P HA -0.131 nan 4.420 nan 0.000 0.222 307 P C 1.350 178.714 177.300 0.108 0.000 1.147 307 P CA 2.115 65.302 63.100 0.145 0.000 0.790 307 P CB -0.087 31.676 31.700 0.104 0.000 0.780 308 T N -4.569 110.057 114.554 0.119 0.000 2.821 308 T HA 0.060 4.411 4.350 0.002 0.000 0.267 308 T C 1.671 176.422 174.700 0.085 0.000 1.046 308 T CA 1.440 63.591 62.100 0.086 0.000 1.139 308 T CB -0.993 67.923 68.868 0.081 0.000 0.871 308 T HN 0.235 nan 8.240 nan 0.000 0.454 309 G N 0.524 109.392 108.800 0.113 0.000 2.227 309 G HA2 -0.151 3.811 3.960 0.002 0.000 0.168 309 G HA3 -0.151 3.811 3.960 0.002 0.000 0.168 309 G C -0.138 174.819 174.900 0.095 0.000 1.006 309 G CA 0.122 45.271 45.100 0.083 0.000 0.684 309 G HN 0.757 nan 8.290 nan 0.000 0.489 310 E N 0.551 120.843 120.200 0.154 0.000 2.421 310 E HA 0.547 4.899 4.350 0.002 0.000 0.253 310 E C -0.010 176.668 176.600 0.131 0.000 1.277 310 E CA 0.301 56.808 56.400 0.177 0.000 0.968 310 E CB 0.870 30.734 29.700 0.274 0.000 1.040 310 E HN 0.159 nan 8.360 nan 0.000 0.512 311 S N 0.230 116.003 115.700 0.122 0.000 2.578 311 S HA 0.357 4.828 4.470 0.002 0.000 0.301 311 S C -0.407 174.192 174.600 -0.001 0.000 1.091 311 S CA -0.752 57.465 58.200 0.029 0.000 1.032 311 S CB 0.591 63.824 63.200 0.056 0.000 1.064 311 S HN 0.406 nan 8.310 nan 0.000 0.508 312 L N 4.191 125.333 121.223 -0.135 0.000 2.597 312 L HA 0.070 4.411 4.340 0.002 0.000 0.271 312 L C 1.448 178.411 176.870 0.154 0.000 1.157 312 L CA -0.343 54.432 54.840 -0.108 0.000 0.928 312 L CB 0.583 42.615 42.059 -0.044 0.000 1.216 312 L HN 0.709 nan 8.230 nan 0.000 0.481 313 V N 1.889 122.004 119.914 0.336 0.000 3.461 313 V HA 0.052 4.173 4.120 0.002 0.000 0.267 313 V C 0.026 176.298 176.094 0.297 0.000 1.186 313 V CA 0.273 62.738 62.300 0.276 0.000 1.154 313 V CB -0.989 30.995 31.823 0.268 0.000 0.802 313 V HN 0.686 nan 8.190 nan 0.000 0.474 314 Y N 0.549 120.951 120.300 0.170 0.000 2.480 314 Y HA 0.622 5.173 4.550 0.002 0.000 0.329 314 Y C -0.718 175.180 175.900 -0.002 0.000 1.127 314 Y CA -0.118 58.025 58.100 0.073 0.000 1.037 314 Y CB 1.647 40.160 38.460 0.089 0.000 1.320 314 Y HN 0.194 nan 8.280 nan 0.000 0.446 315 S N 3.523 118.552 115.700 -1.118 0.000 2.588 315 S HA 0.537 5.008 4.470 0.002 0.000 0.275 315 S C -1.565 171.794 174.600 -2.067 0.000 1.130 315 S CA -0.865 56.401 58.200 -1.556 0.000 0.855 315 S CB 1.944 64.666 63.200 -0.796 0.000 1.116 315 S HN 0.709 nan 8.310 nan 0.000 0.472 316 N N 0.635 117.735 118.700 -2.666 0.000 2.672 316 N HA 0.324 5.065 4.740 0.002 0.000 0.295 316 N C -1.666 173.153 175.510 -1.152 0.000 1.924 316 N CA -0.548 51.521 53.050 -1.635 0.000 0.851 316 N CB 0.033 37.750 38.487 -1.284 0.000 1.281 316 N HN 0.721 nan 8.380 nan 0.000 0.494 317 W N 1.415 122.356 121.300 -0.599 0.000 2.170 317 W HA 0.419 5.080 4.660 0.002 0.000 0.342 317 W C 1.011 177.467 176.519 -0.106 0.000 1.294 317 W CA -0.697 56.527 57.345 -0.202 0.000 1.246 317 W CB 0.611 29.986 29.460 -0.141 0.000 1.156 317 W HN 0.196 nan 8.180 nan 0.000 0.572 318 A N 4.058 127.079 122.820 0.335 0.000 2.302 318 A HA 0.492 4.813 4.320 0.002 0.000 0.285 318 A C -2.304 175.373 177.584 0.156 0.000 1.105 318 A CA -1.659 50.513 52.037 0.225 0.000 0.816 318 A CB -0.245 18.940 19.000 0.310 0.000 1.067 318 A HN 0.398 nan 8.150 nan 0.000 0.489 319 P HA 0.163 nan 4.420 nan 0.000 0.258 319 P C 0.983 178.305 177.300 0.037 0.000 1.172 319 P CA 2.239 65.366 63.100 0.045 0.000 0.762 319 P CB 0.278 31.994 31.700 0.027 0.000 0.764 320 G N 1.890 110.692 108.800 0.003 0.000 2.213 320 G HA2 -0.170 3.791 3.960 0.002 0.000 0.236 320 G HA3 -0.170 3.791 3.960 0.002 0.000 0.236 320 G C -0.023 174.842 174.900 -0.058 0.000 0.991 320 G CA -0.394 44.694 45.100 -0.020 0.000 0.629 320 G HN 0.511 nan 8.290 nan 0.000 0.517 321 E N 1.228 121.391 120.200 -0.060 0.000 2.204 321 E HA 0.529 4.880 4.350 0.002 0.000 0.276 321 E C -2.677 173.550 176.600 -0.622 0.000 0.974 321 E CA -1.916 54.378 56.400 -0.176 0.000 0.815 321 E CB 1.969 31.730 29.700 0.102 0.000 1.119 321 E HN 0.187 nan 8.360 nan 0.000 0.393 322 P HA 0.191 nan 4.420 nan 0.000 0.285 322 P C 0.009 177.141 177.300 -0.279 0.000 1.259 322 P CA -0.421 62.275 63.100 -0.674 0.000 0.794 322 P CB 0.509 31.689 31.700 -0.867 0.000 0.940 323 N N 0.456 119.079 118.700 -0.128 0.000 2.177 323 N HA 0.038 4.780 4.740 0.002 0.000 0.218 323 N C 0.177 175.674 175.510 -0.021 0.000 1.182 323 N CA -0.186 52.826 53.050 -0.065 0.000 0.882 323 N CB -0.572 37.891 38.487 -0.039 0.000 1.052 323 N HN 0.244 nan 8.380 nan 0.000 0.519 324 D N 0.211 120.616 120.400 0.008 0.000 2.860 324 D HA -0.276 4.366 4.640 0.002 0.000 0.229 324 D C -0.886 175.426 176.300 0.020 0.000 1.169 324 D CA 0.926 54.944 54.000 0.029 0.000 0.737 324 D CB -1.432 39.373 40.800 0.007 0.000 1.080 324 D HN 0.546 nan 8.370 nan 0.000 0.424 325 D N -0.999 119.416 120.400 0.024 0.000 2.836 325 D HA 0.220 4.861 4.640 0.002 0.000 0.220 325 D C 1.709 178.023 176.300 0.023 0.000 1.094 325 D CA 2.518 56.532 54.000 0.023 0.000 0.820 325 D CB -0.144 40.678 40.800 0.036 0.000 1.171 325 D HN 0.581 nan 8.370 nan 0.000 0.507 326 G N 2.266 111.075 108.800 0.015 0.000 2.189 326 G HA2 -0.198 3.763 3.960 0.002 0.000 0.267 326 G HA3 -0.198 3.763 3.960 0.002 0.000 0.267 326 G C 1.138 176.042 174.900 0.007 0.000 0.975 326 G CA 0.657 45.764 45.100 0.013 0.000 0.644 326 G HN 1.707 nan 8.290 nan 0.000 0.537 327 G N -1.302 107.500 108.800 0.003 0.000 2.155 327 G HA2 0.096 4.058 3.960 0.002 0.000 0.257 327 G HA3 0.096 4.058 3.960 0.002 0.000 0.257 327 G C 0.573 175.468 174.900 -0.008 0.000 0.983 327 G CA 1.597 46.693 45.100 -0.005 0.000 0.676 327 G HN 2.468 nan 8.290 nan 0.000 0.528 328 S N -1.190 114.511 115.700 0.002 0.000 2.606 328 S HA 0.557 5.028 4.470 0.002 0.000 0.156 328 S C -0.690 173.920 174.600 0.016 0.000 1.308 328 S CA -0.457 57.743 58.200 0.000 0.000 1.228 328 S CB 0.903 64.105 63.200 0.003 0.000 1.568 328 S HN 0.371 nan 8.310 nan 0.000 0.397 329 E N 1.217 121.432 120.200 0.025 0.000 2.580 329 E HA 0.253 4.604 4.350 0.002 0.000 0.248 329 E C -1.088 175.566 176.600 0.089 0.000 1.018 329 E CA -0.398 56.040 56.400 0.063 0.000 0.775 329 E CB 0.968 30.722 29.700 0.089 0.000 1.378 329 E HN 0.320 nan 8.360 nan 0.000 0.401 330 D N 1.001 121.413 120.400 0.019 0.000 2.440 330 D HA 0.120 4.761 4.640 0.002 0.000 0.216 330 D C 0.186 176.477 176.300 -0.015 0.000 1.150 330 D CA 0.051 54.015 54.000 -0.060 0.000 0.832 330 D CB 0.295 40.983 40.800 -0.185 0.000 0.992 330 D HN 0.213 nan 8.370 nan 0.000 0.502 331 c N -0.158 118.463 118.600 0.035 0.000 2.803 331 c HA 0.771 5.342 4.570 0.002 0.000 0.389 331 c C -0.029 174.159 174.090 0.164 0.000 1.433 331 c CA -0.628 55.656 56.329 -0.075 0.000 1.714 331 c CB 2.161 44.443 42.510 -0.379 0.000 2.106 331 c HN -0.042 nan 8.230 nan 0.000 0.480 332 V N 1.131 121.105 119.914 0.100 0.000 2.686 332 V HA 0.486 4.608 4.120 0.002 0.000 0.306 332 V C -0.622 175.458 176.094 -0.022 0.000 1.065 332 V CA -0.505 61.789 62.300 -0.010 0.000 0.894 332 V CB 1.612 33.264 31.823 -0.285 0.000 1.004 332 V HN 1.013 nan 8.190 nan 0.000 0.424 333 E N 4.365 124.445 120.200 -0.201 0.000 2.235 333 E HA 0.789 5.140 4.350 0.002 0.000 0.265 333 E C -1.020 175.252 176.600 -0.547 0.000 0.940 333 E CA -0.859 55.318 56.400 -0.372 0.000 0.819 333 E CB 3.216 32.642 29.700 -0.456 0.000 1.206 333 E HN 0.617 nan 8.360 nan 0.000 0.409 334 I N 1.941 122.224 120.570 -0.479 0.000 2.474 334 I HA 0.378 4.550 4.170 0.002 0.000 0.294 334 I C -1.248 174.711 176.117 -0.263 0.000 1.005 334 I CA -0.993 60.091 61.300 -0.360 0.000 1.113 334 I CB 0.716 38.572 38.000 -0.240 0.000 1.289 334 I HN 0.515 nan 8.210 nan 0.000 0.436 335 F N 3.454 123.422 119.950 0.030 0.000 2.368 335 F HA 0.241 4.769 4.527 0.002 0.000 0.315 335 F C 2.032 177.835 175.800 0.004 0.000 1.145 335 F CA -0.354 57.653 58.000 0.012 0.000 1.095 335 F CB 0.907 39.928 39.000 0.035 0.000 1.286 335 F HN 0.592 nan 8.300 nan 0.000 0.530 336 T N -2.160 112.534 114.554 0.234 0.000 2.849 336 T HA -0.216 4.135 4.350 0.002 0.000 0.270 336 T C 1.195 175.954 174.700 0.098 0.000 1.066 336 T CA 1.486 63.652 62.100 0.110 0.000 1.130 336 T CB -0.613 68.293 68.868 0.065 0.000 0.864 336 T HN 0.571 nan 8.240 nan 0.000 0.481 337 N N 1.509 120.288 118.700 0.131 0.000 2.398 337 N HA 0.201 4.943 4.740 0.002 0.000 0.188 337 N C 1.568 177.151 175.510 0.121 0.000 1.122 337 N CA 0.739 53.848 53.050 0.098 0.000 0.866 337 N CB -0.540 37.987 38.487 0.067 0.000 0.970 337 N HN 0.673 nan 8.380 nan 0.000 0.462 338 G N -0.517 108.379 108.800 0.161 0.000 2.199 338 G HA2 -0.277 3.685 3.960 0.002 0.000 0.254 338 G HA3 -0.277 3.685 3.960 0.002 0.000 0.254 338 G C -0.052 174.978 174.900 0.215 0.000 0.982 338 G CA 0.324 45.517 45.100 0.155 0.000 0.632 338 G HN 0.393 nan 8.290 nan 0.000 0.529 339 K N -0.478 120.072 120.400 0.251 0.000 2.090 339 K HA 0.512 4.833 4.320 0.002 0.000 0.250 339 K C -0.092 176.755 176.600 0.411 0.000 1.004 339 K CA -0.554 55.875 56.287 0.237 0.000 0.919 339 K CB 0.663 33.299 32.500 0.226 0.000 1.045 339 K HN 0.176 nan 8.250 nan 0.000 0.471 340 W N 0.541 121.805 121.300 -0.059 0.000 2.512 340 W HA 0.334 4.995 4.660 0.002 0.000 0.335 340 W C 0.256 176.828 176.519 0.089 0.000 1.088 340 W CA -0.750 56.466 57.345 -0.216 0.000 1.236 340 W CB 0.201 29.257 29.460 -0.673 0.000 1.307 340 W HN 0.499 nan 8.180 nan 0.000 0.567 341 N N 2.022 120.832 118.700 0.184 0.000 2.500 341 N HA 0.096 4.837 4.740 0.002 0.000 0.291 341 N C -1.212 174.444 175.510 0.244 0.000 1.092 341 N CA -0.434 52.780 53.050 0.273 0.000 0.890 341 N CB 0.969 39.539 38.487 0.139 0.000 1.466 341 N HN 0.358 nan 8.380 nan 0.000 0.507 342 D N 1.768 122.372 120.400 0.340 0.000 2.443 342 D HA 0.245 4.886 4.640 0.002 0.000 0.239 342 D C -0.264 176.133 176.300 0.162 0.000 1.136 342 D CA 0.161 54.297 54.000 0.227 0.000 0.879 342 D CB 0.932 41.852 40.800 0.199 0.000 1.195 342 D HN 0.156 nan 8.370 nan 0.000 0.443 343 V N -0.496 119.517 119.914 0.164 0.000 3.216 343 V HA 0.617 4.739 4.120 0.002 0.000 0.302 343 V C -0.028 176.156 176.094 0.149 0.000 1.286 343 V CA -1.221 61.163 62.300 0.140 0.000 1.048 343 V CB 1.446 33.338 31.823 0.115 0.000 1.081 343 V HN 0.935 nan 8.190 nan 0.000 0.442 344 A N -0.195 122.701 122.820 0.127 0.000 2.477 344 A HA 0.252 4.573 4.320 0.002 0.000 0.246 344 A C 1.199 178.879 177.584 0.159 0.000 1.078 344 A CA 0.311 52.410 52.037 0.103 0.000 0.770 344 A CB -0.037 19.014 19.000 0.085 0.000 1.011 344 A HN 1.079 nan 8.150 nan 0.000 0.494 345 c N 1.997 120.631 118.600 0.057 0.000 2.432 345 c HA 0.014 4.585 4.570 0.002 0.000 0.282 345 c C 2.420 176.613 174.090 0.172 0.000 1.388 345 c CA 0.910 57.247 56.329 0.012 0.000 1.777 345 c CB -1.323 41.106 42.510 -0.135 0.000 1.882 345 c HN 0.986 nan 8.230 nan 0.000 0.520 346 G N 0.222 109.117 108.800 0.158 0.000 2.920 346 G HA2 0.029 3.990 3.960 0.002 0.000 0.208 346 G HA3 0.029 3.990 3.960 0.002 0.000 0.208 346 G C 0.436 175.452 174.900 0.193 0.000 1.159 346 G CA 0.132 45.325 45.100 0.155 0.000 0.784 346 G HN 0.481 nan 8.290 nan 0.000 0.535 347 E N 0.857 121.216 120.200 0.265 0.000 2.343 347 E HA 0.223 4.575 4.350 0.002 0.000 0.269 347 E C -0.320 176.425 176.600 0.241 0.000 1.047 347 E CA -0.129 56.391 56.400 0.200 0.000 0.874 347 E CB 1.247 31.026 29.700 0.131 0.000 1.033 347 E HN 0.197 nan 8.360 nan 0.000 0.409 348 K N 3.207 123.675 120.400 0.114 0.000 2.263 348 K HA 0.295 4.616 4.320 0.002 0.000 0.282 348 K C 0.070 176.624 176.600 -0.076 0.000 1.089 348 K CA -0.607 55.740 56.287 0.100 0.000 0.907 348 K CB 0.821 33.380 32.500 0.098 0.000 1.148 348 K HN 0.019 nan 8.250 nan 0.000 0.470 349 R N 1.544 121.878 120.500 -0.276 0.000 2.828 349 R HA 0.335 4.676 4.340 0.002 0.000 0.264 349 R C -0.277 175.916 176.300 -0.179 0.000 1.022 349 R CA -1.525 54.322 56.100 -0.421 0.000 1.021 349 R CB 0.523 30.211 30.300 -1.021 0.000 1.163 349 R HN 0.413 nan 8.270 nan 0.000 0.494 350 L N 1.333 122.466 121.223 -0.149 0.000 2.615 350 L HA -0.026 4.316 4.340 0.002 0.000 0.284 350 L C -0.571 176.253 176.870 -0.078 0.000 1.237 350 L CA 0.537 55.320 54.840 -0.095 0.000 0.905 350 L CB 0.390 42.388 42.059 -0.101 0.000 1.149 350 L HN 0.280 nan 8.230 nan 0.000 0.499 351 V N 6.603 126.452 119.914 -0.108 0.000 2.368 351 V HA 0.342 4.463 4.120 0.002 0.000 0.266 351 V C -0.048 175.968 176.094 -0.131 0.000 1.045 351 V CA -0.456 61.779 62.300 -0.109 0.000 0.899 351 V CB 0.876 32.578 31.823 -0.201 0.000 1.006 351 V HN 0.540 nan 8.190 nan 0.000 0.470 352 V N 4.473 124.341 119.914 -0.075 0.000 2.525 352 V HA 0.404 4.526 4.120 0.002 0.000 0.299 352 V C -0.200 175.876 176.094 -0.031 0.000 1.034 352 V CA -0.457 61.811 62.300 -0.053 0.000 0.863 352 V CB 1.801 33.582 31.823 -0.071 0.000 0.999 352 V HN 0.914 nan 8.190 nan 0.000 0.423 353 c N 4.137 122.715 118.600 -0.037 0.000 2.376 353 c HA 0.636 5.207 4.570 0.002 0.000 0.335 353 c C 0.399 174.346 174.090 -0.237 0.000 1.229 353 c CA -0.748 55.468 56.329 -0.189 0.000 1.867 353 c CB 1.024 43.332 42.510 -0.337 0.000 2.319 353 c HN 1.015 nan 8.230 nan 0.000 0.515 354 E N 1.904 121.925 120.200 -0.298 0.000 2.242 354 E HA 0.689 5.040 4.350 0.002 0.000 0.275 354 E C -1.442 174.786 176.600 -0.620 0.000 1.002 354 E CA -0.151 56.066 56.400 -0.305 0.000 0.841 354 E CB 0.995 30.595 29.700 -0.166 0.000 1.109 354 E HN 0.575 nan 8.360 nan 0.000 0.394 355 F N 0.000 119.872 119.950 -0.130 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.946 58.000 -0.090 0.000 1.383 355 F CB 0.000 38.966 39.000 -0.056 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574