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 1b08_1_A DATA FIRST_RESID 204 DATA SEQUENCE VASLRQQVEA LQGQVQHLQA AFSQYKKVEL FPNGQSVGEK IFKTAGFVKP DATA SEQUENCE FTEAQLLcTQ AGGQLASPRS AAENAALQQL VVAKNEAAFL SMTDSKTEGK DATA SEQUENCE FTYPTGESLV YSNWAPGEPN DDGGSEDcVE IFTNGKWNDR AcGEKRLVVc DATA SEQUENCE EF 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 204 V HA 0.000 nan 4.120 nan 0.000 0.244 204 V C 0.000 176.094 176.094 -0.001 0.000 1.182 204 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 204 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 205 A N 1.568 124.388 122.820 -0.000 0.000 2.236 205 A HA -0.249 4.073 4.320 0.004 0.000 0.223 205 A C 2.202 179.785 177.584 -0.000 0.000 1.173 205 A CA 3.373 55.410 52.037 -0.000 0.000 0.676 205 A CB -1.149 17.851 19.000 0.000 0.000 0.808 205 A HN 1.335 nan 8.150 nan 0.000 0.486 206 S N 0.238 115.938 115.700 -0.001 0.000 2.353 206 S HA -0.230 4.242 4.470 0.004 0.000 0.222 206 S C 1.889 176.488 174.600 -0.001 0.000 1.035 206 S CA 1.212 59.411 58.200 -0.001 0.000 1.025 206 S CB -0.859 62.340 63.200 -0.002 0.000 0.902 206 S HN 0.591 nan 8.310 nan 0.000 0.440 207 L N 2.027 123.249 121.223 -0.001 0.000 2.030 207 L HA -0.236 4.106 4.340 0.004 0.000 0.222 207 L C 2.628 179.498 176.870 -0.000 0.000 1.082 207 L CA 2.406 57.245 54.840 -0.001 0.000 0.785 207 L CB -0.937 41.121 42.059 -0.001 0.000 0.895 207 L HN 0.401 nan 8.230 nan 0.000 0.439 208 R N -0.833 119.667 120.500 0.000 0.000 2.115 208 R HA -0.165 4.178 4.340 0.004 0.000 0.230 208 R C 2.351 178.653 176.300 0.002 0.000 1.111 208 R CA 1.529 57.630 56.100 0.001 0.000 0.976 208 R CB -0.007 30.294 30.300 0.001 0.000 0.870 208 R HN 0.608 nan 8.270 nan 0.000 0.445 209 Q N -0.169 119.632 119.800 0.002 0.000 2.050 209 Q HA -0.200 4.142 4.340 0.004 0.000 0.202 209 Q C 2.151 178.152 176.000 0.003 0.000 0.980 209 Q CA 1.565 57.369 55.803 0.002 0.000 0.840 209 Q CB -0.037 28.702 28.738 0.001 0.000 0.898 209 Q HN 0.422 nan 8.270 nan 0.000 0.424 210 Q N -0.027 119.774 119.800 0.001 0.000 2.112 210 Q HA -0.179 4.164 4.340 0.004 0.000 0.206 210 Q C 2.251 178.252 176.000 0.002 0.000 0.987 210 Q CA 1.585 57.388 55.803 0.001 0.000 0.858 210 Q CB -0.139 28.599 28.738 -0.001 0.000 0.905 210 Q HN 0.238 nan 8.270 nan 0.000 0.420 211 V N 0.840 120.756 119.914 0.003 0.000 2.261 211 V HA -0.260 3.862 4.120 0.004 0.000 0.246 211 V C 1.904 178.003 176.094 0.008 0.000 1.047 211 V CA 2.072 64.375 62.300 0.004 0.000 1.015 211 V CB -0.471 31.354 31.823 0.003 0.000 0.642 211 V HN 0.293 nan 8.190 nan 0.000 0.446 212 E N 0.318 120.523 120.200 0.009 0.000 2.085 212 E HA -0.203 4.150 4.350 0.004 0.000 0.194 212 E C 2.223 178.834 176.600 0.018 0.000 0.994 212 E CA 1.628 58.036 56.400 0.013 0.000 0.801 212 E CB -0.617 29.091 29.700 0.012 0.000 0.743 212 E HN 0.590 nan 8.360 nan 0.000 0.453 213 A N 0.484 123.312 122.820 0.013 0.000 1.858 213 A HA -0.179 4.143 4.320 0.004 0.000 0.216 213 A C 2.248 179.842 177.584 0.016 0.000 1.190 213 A CA 1.307 53.351 52.037 0.012 0.000 0.617 213 A CB -0.813 18.189 19.000 0.003 0.000 0.827 213 A HN 0.227 nan 8.150 nan 0.000 0.443 214 L N -1.167 120.064 121.223 0.012 0.000 2.042 214 L HA -0.269 4.073 4.340 0.004 0.000 0.210 214 L C 2.956 179.840 176.870 0.023 0.000 1.076 214 L CA 2.030 56.877 54.840 0.013 0.000 0.749 214 L CB -0.499 41.563 42.059 0.005 0.000 0.893 214 L HN 0.577 nan 8.230 nan 0.000 0.432 215 Q N -0.310 119.504 119.800 0.023 0.000 2.096 215 Q HA -0.178 4.164 4.340 0.004 0.000 0.204 215 Q C 2.072 178.102 176.000 0.051 0.000 0.982 215 Q CA 1.977 57.796 55.803 0.027 0.000 0.850 215 Q CB -0.281 28.468 28.738 0.019 0.000 0.901 215 Q HN 0.505 nan 8.270 nan 0.000 0.422 216 G N 0.220 109.062 108.800 0.069 0.000 2.408 216 G HA2 -0.287 3.675 3.960 0.004 0.000 0.217 216 G HA3 -0.287 3.675 3.960 0.004 0.000 0.217 216 G C 1.196 176.233 174.900 0.227 0.000 1.150 216 G CA 0.869 46.053 45.100 0.140 0.000 0.776 216 G HN 0.600 nan 8.290 nan 0.000 0.542 217 Q N 0.039 119.907 119.800 0.112 0.000 2.230 217 Q HA 0.081 4.423 4.340 0.004 0.000 0.202 217 Q C 2.351 178.413 176.000 0.104 0.000 0.963 217 Q CA 1.006 56.864 55.803 0.092 0.000 0.866 217 Q CB -0.381 28.367 28.738 0.017 0.000 0.931 217 Q HN 0.298 nan 8.270 nan 0.000 0.452 218 V N 1.814 121.771 119.914 0.073 0.000 2.270 218 V HA -0.255 3.867 4.120 0.004 0.000 0.245 218 V C 2.352 178.481 176.094 0.058 0.000 1.043 218 V CA 2.104 64.433 62.300 0.049 0.000 1.014 218 V CB -0.640 31.196 31.823 0.021 0.000 0.645 218 V HN 0.385 nan 8.190 nan 0.000 0.447 219 Q N -0.762 119.069 119.800 0.051 0.000 2.135 219 Q HA -0.251 4.091 4.340 0.004 0.000 0.204 219 Q C 2.147 178.130 176.000 -0.028 0.000 0.981 219 Q CA 1.984 57.786 55.803 -0.001 0.000 0.856 219 Q CB -0.272 28.445 28.738 -0.035 0.000 0.902 219 Q HN 0.745 nan 8.270 nan 0.000 0.425 220 H N -0.280 118.806 119.070 0.027 0.000 2.421 220 H HA -0.116 4.442 4.556 0.004 0.000 0.298 220 H C 1.670 177.028 175.328 0.050 0.000 1.087 220 H CA 1.104 57.173 56.048 0.035 0.000 1.330 220 H CB 0.131 29.909 29.762 0.026 0.000 1.388 220 H HN 0.089 nan 8.280 nan 0.000 0.526 221 L N 0.871 122.187 121.223 0.155 0.000 2.162 221 L HA -0.098 4.244 4.340 0.004 0.000 0.205 221 L C 2.273 179.232 176.870 0.148 0.000 1.086 221 L CA 1.307 56.222 54.840 0.124 0.000 0.778 221 L CB -0.495 41.609 42.059 0.076 0.000 0.928 221 L HN 0.401 nan 8.230 nan 0.000 0.446 222 Q N -1.231 118.638 119.800 0.115 0.000 2.172 222 Q HA -0.095 4.247 4.340 0.004 0.000 0.200 222 Q C 2.007 178.103 176.000 0.160 0.000 0.964 222 Q CA 1.327 57.222 55.803 0.153 0.000 0.855 222 Q CB -0.628 28.162 28.738 0.086 0.000 0.918 222 Q HN 0.410 nan 8.270 nan 0.000 0.444 223 A N 1.989 124.863 122.820 0.090 0.000 1.865 223 A HA -0.081 4.242 4.320 0.004 0.000 0.217 223 A C 2.462 180.110 177.584 0.108 0.000 1.191 223 A CA 1.960 54.036 52.037 0.065 0.000 0.623 223 A CB -1.045 17.958 19.000 0.005 0.000 0.826 223 A HN 0.543 nan 8.150 nan 0.000 0.444 224 A N -1.752 121.159 122.820 0.151 0.000 1.969 224 A HA 0.037 4.360 4.320 0.004 0.000 0.218 224 A C 2.019 179.744 177.584 0.236 0.000 1.169 224 A CA 1.432 53.593 52.037 0.206 0.000 0.635 224 A CB -0.655 18.453 19.000 0.181 0.000 0.810 224 A HN 0.625 nan 8.150 nan 0.000 0.445 225 F N 1.473 121.486 119.950 0.104 0.000 2.134 225 F HA -0.165 4.364 4.527 0.004 0.000 0.299 225 F C 2.534 178.396 175.800 0.103 0.000 1.097 225 F CA 1.838 59.894 58.000 0.093 0.000 1.264 225 F CB -0.296 38.726 39.000 0.037 0.000 1.001 225 F HN 0.207 nan 8.300 nan 0.000 0.479 226 S N -0.179 115.507 115.700 -0.022 0.000 2.370 226 S HA -0.299 4.174 4.470 0.004 0.000 0.226 226 S C 1.976 176.495 174.600 -0.135 0.000 1.033 226 S CA 1.482 59.629 58.200 -0.089 0.000 1.011 226 S CB -0.565 62.639 63.200 0.007 0.000 0.852 226 S HN 0.602 nan 8.310 nan 0.000 0.457 227 Q N -0.300 119.457 119.800 -0.073 0.000 2.046 227 Q HA -0.143 4.199 4.340 0.004 0.000 0.200 227 Q C 1.656 177.532 176.000 -0.208 0.000 0.975 227 Q CA 1.435 57.165 55.803 -0.121 0.000 0.836 227 Q CB -0.226 28.459 28.738 -0.088 0.000 0.896 227 Q HN 0.619 nan 8.270 nan 0.000 0.428 228 Y N 0.723 120.902 120.300 -0.202 0.000 2.352 228 Y HA -0.134 4.419 4.550 0.004 0.000 0.292 228 Y C 2.335 178.064 175.900 -0.285 0.000 1.136 228 Y CA 1.430 59.403 58.100 -0.210 0.000 1.227 228 Y CB 0.005 38.356 38.460 -0.182 0.000 0.991 228 Y HN 0.122 nan 8.280 nan 0.000 0.545 229 K N 0.835 121.037 120.400 -0.330 0.000 2.026 229 K HA -0.207 4.115 4.320 0.004 0.000 0.208 229 K C 1.917 178.435 176.600 -0.136 0.000 1.048 229 K CA 1.574 57.684 56.287 -0.294 0.000 0.929 229 K CB -0.061 32.199 32.500 -0.399 0.000 0.713 229 K HN 0.186 nan 8.250 nan 0.000 0.439 230 K N 0.268 120.594 120.400 -0.124 0.000 2.032 230 K HA -0.130 4.192 4.320 0.004 0.000 0.209 230 K C 2.033 178.610 176.600 -0.039 0.000 1.048 230 K CA 1.673 57.917 56.287 -0.072 0.000 0.927 230 K CB -0.144 32.298 32.500 -0.096 0.000 0.712 230 K HN 0.025 nan 8.250 nan 0.000 0.441 231 V N 1.477 121.336 119.914 -0.092 0.000 2.407 231 V HA -0.233 3.890 4.120 0.004 0.000 0.248 231 V C 2.323 178.434 176.094 0.027 0.000 1.055 231 V CA 1.958 64.227 62.300 -0.053 0.000 1.049 231 V CB -0.482 31.225 31.823 -0.193 0.000 0.662 231 V HN 0.344 nan 8.190 nan 0.000 0.455 232 E N 0.664 120.863 120.200 -0.002 0.000 2.058 232 E HA -0.214 4.138 4.350 0.004 0.000 0.194 232 E C 1.796 178.410 176.600 0.024 0.000 0.997 232 E CA 1.521 57.928 56.400 0.011 0.000 0.801 232 E CB -0.396 29.295 29.700 -0.016 0.000 0.746 232 E HN 0.376 nan 8.360 nan 0.000 0.450 233 L N -0.045 121.201 121.223 0.037 0.000 2.478 233 L HA 0.139 4.481 4.340 0.004 0.000 0.223 233 L C 0.409 177.336 176.870 0.096 0.000 1.140 233 L CA 0.564 55.438 54.840 0.056 0.000 0.842 233 L CB -0.803 41.290 42.059 0.058 0.000 0.953 233 L HN 0.124 nan 8.230 nan 0.000 0.452 234 F N 2.665 122.599 119.950 -0.026 0.000 2.411 234 F HA 0.388 4.917 4.527 0.003 0.000 0.355 234 F C -1.339 174.451 175.800 -0.017 0.000 1.117 234 F CA -2.362 55.624 58.000 -0.022 0.000 1.139 234 F CB 0.926 39.904 39.000 -0.035 0.000 1.120 234 F HN -0.054 nan 8.300 nan 0.000 0.493 235 P HA 0.148 nan 4.420 nan 0.000 0.267 235 P C -0.309 176.846 177.300 -0.241 0.000 1.289 235 P CA 0.377 63.057 63.100 -0.700 0.000 0.866 235 P CB 0.438 31.613 31.700 -0.875 0.000 1.309 236 N N 0.254 118.865 118.700 -0.148 0.000 2.234 236 N HA 0.234 4.976 4.740 0.004 0.000 0.227 236 N C 0.541 176.047 175.510 -0.008 0.000 1.151 236 N CA 0.285 53.287 53.050 -0.079 0.000 0.865 236 N CB 1.245 39.683 38.487 -0.083 0.000 1.066 236 N HN 0.173 nan 8.380 nan 0.000 0.515 237 G N -0.222 108.593 108.800 0.026 0.000 2.695 237 G HA2 0.558 4.521 3.960 0.004 0.000 0.290 237 G HA3 0.558 4.521 3.960 0.004 0.000 0.290 237 G C -1.613 173.349 174.900 0.105 0.000 1.410 237 G CA -0.162 44.986 45.100 0.081 0.000 0.844 237 G HN 0.006 nan 8.290 nan 0.000 0.478 238 Q N -0.548 119.341 119.800 0.148 0.000 2.353 238 Q HA 0.617 4.959 4.340 0.004 0.000 0.275 238 Q C -0.781 175.300 176.000 0.135 0.000 1.029 238 Q CA -0.610 55.284 55.803 0.153 0.000 0.848 238 Q CB 2.085 30.951 28.738 0.212 0.000 1.390 238 Q HN 0.953 nan 8.270 nan 0.000 0.401 239 S N 0.839 116.589 115.700 0.084 0.000 2.536 239 S HA 0.948 5.420 4.470 0.004 0.000 0.298 239 S C -0.904 173.714 174.600 0.030 0.000 1.083 239 S CA -0.672 57.546 58.200 0.030 0.000 0.995 239 S CB 1.656 64.868 63.200 0.020 0.000 1.058 239 S HN 0.504 nan 8.310 nan 0.000 0.488 240 V N 1.318 121.221 119.914 -0.018 0.000 2.567 240 V HA 0.784 4.907 4.120 0.004 0.000 0.298 240 V C 1.010 177.084 176.094 -0.035 0.000 1.047 240 V CA 0.004 62.304 62.300 -0.001 0.000 0.880 240 V CB 0.222 32.062 31.823 0.028 0.000 1.009 240 V HN 1.614 nan 8.190 nan 0.000 0.429 241 G N 5.034 113.824 108.800 -0.018 0.000 2.583 241 G HA2 -0.302 3.661 3.960 0.004 0.000 0.292 241 G HA3 -0.302 3.661 3.960 0.004 0.000 0.292 241 G C 0.603 175.488 174.900 -0.025 0.000 1.203 241 G CA 0.911 45.998 45.100 -0.022 0.000 0.987 241 G HN 1.231 nan 8.290 nan 0.000 0.554 242 E N 0.515 120.694 120.200 -0.036 0.000 2.479 242 E HA 0.301 4.654 4.350 0.004 0.000 0.193 242 E C 0.943 177.510 176.600 -0.055 0.000 1.049 242 E CA 0.574 56.956 56.400 -0.030 0.000 0.870 242 E CB 0.246 29.933 29.700 -0.023 0.000 0.944 242 E HN 0.571 nan 8.360 nan 0.000 0.492 243 K N 1.476 121.809 120.400 -0.111 0.000 2.130 243 K HA 0.394 4.716 4.320 0.004 0.000 0.268 243 K C -1.011 175.446 176.600 -0.239 0.000 0.983 243 K CA -0.590 55.574 56.287 -0.205 0.000 0.893 243 K CB 0.976 33.284 32.500 -0.320 0.000 1.066 243 K HN 0.061 nan 8.250 nan 0.000 0.450 244 I N 4.308 124.761 120.570 -0.195 0.000 2.465 244 I HA 0.309 4.481 4.170 0.004 0.000 0.291 244 I C -0.994 175.040 176.117 -0.138 0.000 1.014 244 I CA -0.953 60.288 61.300 -0.098 0.000 1.093 244 I CB 1.220 39.260 38.000 0.067 0.000 1.267 244 I HN 0.500 nan 8.210 nan 0.000 0.431 245 F N 5.183 125.194 119.950 0.101 0.000 2.443 245 F HA 0.559 5.087 4.527 0.002 0.000 0.335 245 F C 0.175 176.039 175.800 0.106 0.000 1.104 245 F CA -0.674 57.372 58.000 0.075 0.000 1.013 245 F CB 1.472 40.487 39.000 0.026 0.000 1.136 245 F HN 0.251 nan 8.300 nan 0.000 0.470 246 K N 1.294 121.895 120.400 0.335 0.000 2.513 246 K HA 0.389 4.712 4.320 0.004 0.000 0.251 246 K C -0.914 175.767 176.600 0.134 0.000 0.939 246 K CA -0.506 55.909 56.287 0.213 0.000 0.793 246 K CB 2.012 34.647 32.500 0.224 0.000 1.241 246 K HN 0.688 nan 8.250 nan 0.000 0.431 247 T N 1.735 116.311 114.554 0.036 0.000 2.909 247 T HA 0.423 4.776 4.350 0.004 0.000 0.286 247 T C 1.059 175.684 174.700 -0.124 0.000 1.002 247 T CA 0.142 62.213 62.100 -0.048 0.000 1.074 247 T CB 1.309 70.136 68.868 -0.068 0.000 0.984 247 T HN 0.658 nan 8.240 nan 0.000 0.495 248 A N 2.427 125.081 122.820 -0.276 0.000 1.970 248 A HA 0.414 4.737 4.320 0.004 0.000 0.216 248 A C 1.832 179.115 177.584 -0.501 0.000 1.170 248 A CA 1.165 52.878 52.037 -0.540 0.000 0.645 248 A CB -0.973 17.293 19.000 -1.223 0.000 0.816 248 A HN 1.931 nan 8.150 nan 0.000 0.447 249 G N -2.437 106.163 108.800 -0.332 0.000 2.159 249 G HA2 -0.158 3.805 3.960 0.004 0.000 0.227 249 G HA3 -0.158 3.805 3.960 0.004 0.000 0.227 249 G C 0.064 174.978 174.900 0.024 0.000 0.986 249 G CA 0.344 45.372 45.100 -0.120 0.000 0.651 249 G HN 1.344 nan 8.290 nan 0.000 0.523 250 F N -2.032 117.924 119.950 0.009 0.000 2.824 250 F HA 0.899 5.429 4.527 0.005 0.000 0.330 250 F C -0.615 175.194 175.800 0.015 0.000 1.175 250 F CA -2.212 55.794 58.000 0.010 0.000 0.974 250 F CB 1.260 40.268 39.000 0.014 0.000 1.430 250 F HN 0.190 nan 8.300 nan 0.000 0.507 251 V N 1.413 121.561 119.914 0.389 0.000 2.531 251 V HA 0.583 4.705 4.120 0.004 0.000 0.301 251 V C -0.815 175.420 176.094 0.236 0.000 1.034 251 V CA -0.681 61.745 62.300 0.211 0.000 0.865 251 V CB 1.856 33.750 31.823 0.120 0.000 0.995 251 V HN 0.738 nan 8.190 nan 0.000 0.424 252 K N 4.923 125.463 120.400 0.233 0.000 2.532 252 K HA 0.518 4.841 4.320 0.004 0.000 0.265 252 K C -2.948 173.814 176.600 0.270 0.000 0.948 252 K CA -1.819 54.598 56.287 0.217 0.000 0.842 252 K CB 2.826 35.467 32.500 0.235 0.000 1.392 252 K HN 0.274 nan 8.250 nan 0.000 0.436 253 P HA 0.039 nan 4.420 nan 0.000 0.271 253 P C 0.526 177.977 177.300 0.252 0.000 1.233 253 P CA -0.220 63.064 63.100 0.306 0.000 0.789 253 P CB 0.320 32.126 31.700 0.177 0.000 0.951 254 F N 1.647 121.528 119.950 -0.115 0.000 2.063 254 F HA -0.306 4.223 4.527 0.003 0.000 0.298 254 F C 2.099 177.787 175.800 -0.187 0.000 1.109 254 F CA 2.887 60.593 58.000 -0.490 0.000 1.212 254 F CB -1.186 37.323 39.000 -0.818 0.000 0.973 254 F HN 0.324 nan 8.300 nan 0.000 0.480 255 T N -2.168 112.344 114.554 -0.069 0.000 2.777 255 T HA -0.188 4.164 4.350 0.004 0.000 0.266 255 T C 1.759 176.378 174.700 -0.134 0.000 1.040 255 T CA 1.535 63.561 62.100 -0.124 0.000 1.141 255 T CB -0.739 68.140 68.868 0.018 0.000 0.868 255 T HN 0.465 nan 8.240 nan 0.000 0.444 256 E N 1.637 121.809 120.200 -0.047 0.000 2.077 256 E HA -0.008 4.345 4.350 0.004 0.000 0.193 256 E C 2.671 179.256 176.600 -0.024 0.000 0.989 256 E CA 0.951 57.344 56.400 -0.011 0.000 0.800 256 E CB -0.359 29.366 29.700 0.043 0.000 0.746 256 E HN 0.663 nan 8.360 nan 0.000 0.452 257 A N 1.350 124.141 122.820 -0.050 0.000 1.902 257 A HA -0.275 4.048 4.320 0.004 0.000 0.217 257 A C 2.126 179.608 177.584 -0.170 0.000 1.181 257 A CA 1.663 53.669 52.037 -0.052 0.000 0.623 257 A CB -0.522 18.473 19.000 -0.009 0.000 0.818 257 A HN 0.221 nan 8.150 nan 0.000 0.443 258 Q N -0.852 118.728 119.800 -0.367 0.000 2.119 258 Q HA -0.096 4.246 4.340 0.004 0.000 0.201 258 Q C 2.025 177.908 176.000 -0.196 0.000 0.972 258 Q CA 1.076 56.652 55.803 -0.378 0.000 0.847 258 Q CB -0.141 28.224 28.738 -0.622 0.000 0.903 258 Q HN 0.624 nan 8.270 nan 0.000 0.433 259 L N 0.377 121.513 121.223 -0.144 0.000 2.005 259 L HA -0.175 4.168 4.340 0.004 0.000 0.207 259 L C 2.105 178.958 176.870 -0.029 0.000 1.072 259 L CA 1.186 55.985 54.840 -0.068 0.000 0.744 259 L CB -0.676 41.356 42.059 -0.044 0.000 0.895 259 L HN 0.338 nan 8.230 nan 0.000 0.433 260 L N 0.304 121.524 121.223 -0.004 0.000 2.021 260 L HA -0.312 4.031 4.340 0.004 0.000 0.215 260 L C 2.872 179.757 176.870 0.025 0.000 1.074 260 L CA 1.960 56.824 54.840 0.040 0.000 0.760 260 L CB -1.431 40.680 42.059 0.086 0.000 0.889 260 L HN 0.398 nan 8.230 nan 0.000 0.433 261 c N -1.509 117.074 118.600 -0.029 0.000 2.440 261 c HA -0.119 4.454 4.570 0.004 0.000 0.278 261 c C 2.814 176.874 174.090 -0.050 0.000 1.295 261 c CA 1.146 57.439 56.329 -0.061 0.000 1.738 261 c CB -1.335 41.090 42.510 -0.142 0.000 1.987 261 c HN 0.734 nan 8.230 nan 0.000 0.492 262 T N -0.940 113.585 114.554 -0.047 0.000 2.851 262 T HA -0.162 4.191 4.350 0.004 0.000 0.262 262 T C 1.671 176.378 174.700 0.012 0.000 1.043 262 T CA 1.038 63.120 62.100 -0.029 0.000 1.140 262 T CB -0.511 68.334 68.868 -0.038 0.000 0.872 262 T HN 0.586 nan 8.240 nan 0.000 0.446 263 Q N 1.165 120.976 119.800 0.019 0.000 2.197 263 Q HA -0.005 4.338 4.340 0.004 0.000 0.207 263 Q C 2.452 178.492 176.000 0.066 0.000 0.984 263 Q CA 1.488 57.314 55.803 0.037 0.000 0.869 263 Q CB -0.399 28.361 28.738 0.036 0.000 0.906 263 Q HN 0.749 nan 8.270 nan 0.000 0.426 264 A N -0.424 122.457 122.820 0.102 0.000 2.238 264 A HA 0.293 4.615 4.320 0.004 0.000 0.208 264 A C 1.377 179.103 177.584 0.238 0.000 1.177 264 A CA 0.791 52.930 52.037 0.170 0.000 0.804 264 A CB -0.064 19.089 19.000 0.256 0.000 0.823 264 A HN 0.457 nan 8.150 nan 0.000 0.482 265 G N -2.632 106.267 108.800 0.165 0.000 2.141 265 G HA2 0.059 4.021 3.960 0.004 0.000 0.231 265 G HA3 0.059 4.021 3.960 0.004 0.000 0.231 265 G C 0.637 175.637 174.900 0.166 0.000 0.984 265 G CA 0.307 45.504 45.100 0.161 0.000 0.660 265 G HN 1.418 nan 8.290 nan 0.000 0.525 266 G N -1.476 107.330 108.800 0.011 0.000 3.252 266 G HA2 0.778 4.740 3.960 0.004 0.000 0.181 266 G HA3 0.778 4.740 3.960 0.004 0.000 0.181 266 G C -0.611 174.136 174.900 -0.255 0.000 1.187 266 G CA 0.454 45.358 45.100 -0.326 0.000 0.886 266 G HN 0.775 nan 8.290 nan 0.000 0.615 267 Q N -1.165 118.436 119.800 -0.331 0.000 2.522 267 Q HA 0.456 4.798 4.340 0.004 0.000 0.285 267 Q C -1.134 174.758 176.000 -0.179 0.000 0.982 267 Q CA -0.722 54.970 55.803 -0.186 0.000 0.805 267 Q CB 2.315 30.974 28.738 -0.132 0.000 1.457 267 Q HN 0.452 nan 8.270 nan 0.000 0.394 268 L N 1.730 122.886 121.223 -0.112 0.000 2.483 268 L HA 0.252 4.595 4.340 0.004 0.000 0.275 268 L C 0.280 177.153 176.870 0.005 0.000 1.220 268 L CA 0.054 54.855 54.840 -0.065 0.000 0.833 268 L CB 0.481 42.508 42.059 -0.054 0.000 1.102 268 L HN 0.825 nan 8.230 nan 0.000 0.490 269 A N 2.341 125.188 122.820 0.044 0.000 2.566 269 A HA 0.185 4.507 4.320 0.004 0.000 0.245 269 A C 0.178 177.828 177.584 0.111 0.000 1.056 269 A CA 0.153 52.279 52.037 0.147 0.000 0.757 269 A CB -0.155 18.816 19.000 -0.048 0.000 0.979 269 A HN 0.637 nan 8.150 nan 0.000 0.508 270 S N 5.321 121.147 115.700 0.210 0.000 2.252 270 S HA 0.371 4.844 4.470 0.004 0.000 0.187 270 S C -2.758 171.990 174.600 0.246 0.000 1.587 270 S CA -0.907 57.404 58.200 0.185 0.000 1.215 270 S CB 0.801 64.090 63.200 0.147 0.000 1.085 270 S HN 0.706 nan 8.310 nan 0.000 0.466 271 P HA 0.201 nan 4.420 nan 0.000 0.266 271 P C -0.155 177.354 177.300 0.349 0.000 1.215 271 P CA -0.164 63.120 63.100 0.307 0.000 0.763 271 P CB 0.756 32.628 31.700 0.287 0.000 0.806 272 R N 1.303 121.910 120.500 0.178 0.000 2.397 272 R HA 0.179 4.521 4.340 0.004 0.000 0.241 272 R C 0.702 176.998 176.300 -0.006 0.000 0.914 272 R CA 0.123 56.324 56.100 0.168 0.000 1.071 272 R CB 0.418 30.748 30.300 0.049 0.000 1.116 272 R HN 0.641 nan 8.270 nan 0.000 0.524 273 S N -2.459 113.043 115.700 -0.330 0.000 2.656 273 S HA 0.500 4.973 4.470 0.004 0.000 0.273 273 S C 0.512 174.530 174.600 -0.969 0.000 1.168 273 S CA -0.453 57.411 58.200 -0.560 0.000 0.817 273 S CB 1.433 64.505 63.200 -0.213 0.000 1.146 273 S HN -0.049 nan 8.310 nan 0.000 0.475 274 A N 0.760 123.145 122.820 -0.725 0.000 1.933 274 A HA 0.310 4.632 4.320 0.004 0.000 0.218 274 A C 2.267 179.739 177.584 -0.186 0.000 1.175 274 A CA 1.931 53.717 52.037 -0.418 0.000 0.628 274 A CB -1.582 17.349 19.000 -0.114 0.000 0.814 274 A HN 1.527 nan 8.150 nan 0.000 0.444 275 A N -0.111 122.630 122.820 -0.132 0.000 1.930 275 A HA -0.145 4.177 4.320 0.004 0.000 0.217 275 A C 1.908 179.497 177.584 0.007 0.000 1.175 275 A CA 1.532 53.544 52.037 -0.041 0.000 0.627 275 A CB -0.474 18.510 19.000 -0.027 0.000 0.815 275 A HN 0.629 nan 8.150 nan 0.000 0.443 276 E N -0.551 119.651 120.200 0.002 0.000 2.106 276 E HA -0.207 4.145 4.350 0.004 0.000 0.192 276 E C 1.906 178.582 176.600 0.128 0.000 0.984 276 E CA 1.227 57.722 56.400 0.159 0.000 0.806 276 E CB -0.223 29.586 29.700 0.182 0.000 0.750 276 E HN 0.693 nan 8.360 nan 0.000 0.458 277 N N 0.591 119.308 118.700 0.027 0.000 2.188 277 N HA -0.128 4.614 4.740 0.004 0.000 0.184 277 N C 1.664 177.204 175.510 0.050 0.000 1.018 277 N CA 1.263 54.366 53.050 0.089 0.000 0.858 277 N CB -0.030 38.588 38.487 0.218 0.000 0.989 277 N HN 0.143 nan 8.380 nan 0.000 0.426 278 A N 0.508 123.351 122.820 0.039 0.000 1.865 278 A HA -0.057 4.266 4.320 0.004 0.000 0.217 278 A C 2.343 179.947 177.584 0.033 0.000 1.191 278 A CA 2.001 54.060 52.037 0.036 0.000 0.623 278 A CB -1.385 17.634 19.000 0.031 0.000 0.826 278 A HN 0.415 nan 8.150 nan 0.000 0.444 279 A N -0.604 122.255 122.820 0.064 0.000 1.908 279 A HA -0.094 4.228 4.320 0.004 0.000 0.218 279 A C 2.245 179.824 177.584 -0.009 0.000 1.181 279 A CA 1.570 53.666 52.037 0.099 0.000 0.627 279 A CB -0.642 18.513 19.000 0.258 0.000 0.818 279 A HN 0.519 nan 8.150 nan 0.000 0.445 280 L N -0.861 120.235 121.223 -0.212 0.000 2.046 280 L HA -0.257 4.085 4.340 0.004 0.000 0.208 280 L C 2.925 179.685 176.870 -0.183 0.000 1.077 280 L CA 1.997 56.574 54.840 -0.437 0.000 0.747 280 L CB -0.371 41.330 42.059 -0.597 0.000 0.896 280 L HN 0.622 nan 8.230 nan 0.000 0.432 281 Q N -0.444 119.309 119.800 -0.079 0.000 2.077 281 Q HA -0.320 4.023 4.340 0.004 0.000 0.206 281 Q C 2.142 178.134 176.000 -0.012 0.000 0.989 281 Q CA 2.085 57.877 55.803 -0.018 0.000 0.853 281 Q CB -0.084 28.669 28.738 0.025 0.000 0.907 281 Q HN 0.568 nan 8.270 nan 0.000 0.418 282 Q N -0.328 119.470 119.800 -0.003 0.000 2.133 282 Q HA -0.220 4.123 4.340 0.004 0.000 0.208 282 Q C 2.080 178.080 176.000 -0.001 0.000 0.991 282 Q CA 1.494 57.303 55.803 0.010 0.000 0.867 282 Q CB -0.071 28.685 28.738 0.029 0.000 0.911 282 Q HN 0.289 nan 8.270 nan 0.000 0.417 283 L N -0.626 120.585 121.223 -0.020 0.000 2.056 283 L HA -0.132 4.211 4.340 0.004 0.000 0.207 283 L C 2.104 178.951 176.870 -0.038 0.000 1.078 283 L CA 1.305 56.127 54.840 -0.029 0.000 0.749 283 L CB -0.568 41.462 42.059 -0.048 0.000 0.901 283 L HN 0.063 nan 8.230 nan 0.000 0.433 284 V N -0.797 119.089 119.914 -0.046 0.000 2.379 284 V HA -0.204 3.918 4.120 0.004 0.000 0.245 284 V C 2.577 178.666 176.094 -0.010 0.000 1.044 284 V CA 1.409 63.689 62.300 -0.032 0.000 1.036 284 V CB -0.439 31.365 31.823 -0.031 0.000 0.664 284 V HN 0.439 nan 8.190 nan 0.000 0.453 285 V N -0.145 119.769 119.914 -0.001 0.000 2.295 285 V HA -0.199 3.923 4.120 0.004 0.000 0.246 285 V C 2.503 178.597 176.094 -0.000 0.000 1.049 285 V CA 2.132 64.435 62.300 0.005 0.000 1.024 285 V CB -1.527 30.303 31.823 0.011 0.000 0.648 285 V HN 0.379 nan 8.190 nan 0.000 0.447 286 A N 0.040 122.859 122.820 -0.003 0.000 1.978 286 A HA -0.200 4.123 4.320 0.004 0.000 0.220 286 A C 2.173 179.748 177.584 -0.015 0.000 1.170 286 A CA 2.425 54.458 52.037 -0.007 0.000 0.636 286 A CB -0.579 18.414 19.000 -0.011 0.000 0.810 286 A HN 0.574 nan 8.150 nan 0.000 0.448 287 K N -1.697 118.692 120.400 -0.018 0.000 2.334 287 K HA 0.103 4.426 4.320 0.004 0.000 0.195 287 K C 0.442 177.036 176.600 -0.010 0.000 1.045 287 K CA 0.509 56.785 56.287 -0.019 0.000 1.004 287 K CB -0.044 32.440 32.500 -0.027 0.000 0.837 287 K HN 0.498 nan 8.250 nan 0.000 0.510 288 N N 1.037 119.733 118.700 -0.007 0.000 2.738 288 N HA -0.228 4.515 4.740 0.004 0.000 0.249 288 N C -1.462 174.048 175.510 -0.000 0.000 1.047 288 N CA 0.852 53.901 53.050 -0.002 0.000 0.707 288 N CB -0.595 37.890 38.487 -0.003 0.000 0.937 288 N HN 0.265 nan 8.380 nan 0.000 0.545 289 E N -0.665 119.533 120.200 -0.002 0.000 2.321 289 E HA 0.723 5.076 4.350 0.004 0.000 0.278 289 E C -0.833 175.761 176.600 -0.011 0.000 0.902 289 E CA -0.221 56.176 56.400 -0.005 0.000 0.758 289 E CB 1.406 31.099 29.700 -0.012 0.000 1.213 289 E HN 0.359 nan 8.360 nan 0.000 0.426 290 A N 2.329 125.149 122.820 0.001 0.000 2.386 290 A HA 0.727 5.049 4.320 0.004 0.000 0.248 290 A C -0.241 177.262 177.584 -0.134 0.000 1.082 290 A CA 0.323 52.349 52.037 -0.018 0.000 0.789 290 A CB 0.571 19.607 19.000 0.061 0.000 1.025 290 A HN 0.623 nan 8.150 nan 0.000 0.490 291 A N 0.845 123.569 122.820 -0.160 0.000 2.356 291 A HA 0.730 5.053 4.320 0.004 0.000 0.323 291 A C -0.713 176.754 177.584 -0.195 0.000 1.119 291 A CA -0.537 51.396 52.037 -0.173 0.000 0.790 291 A CB 0.418 19.340 19.000 -0.129 0.000 1.273 291 A HN 0.626 nan 8.150 nan 0.000 0.452 292 F N 0.947 120.868 119.950 -0.047 0.000 2.429 292 F HA 0.407 4.936 4.527 0.004 0.000 0.348 292 F C 0.643 176.395 175.800 -0.080 0.000 1.109 292 F CA -0.070 57.919 58.000 -0.017 0.000 1.232 292 F CB 0.597 39.676 39.000 0.133 0.000 1.157 292 F HN 0.363 nan 8.300 nan 0.000 0.564 293 L N 1.677 122.971 121.223 0.119 0.000 2.416 293 L HA 0.317 4.660 4.340 0.004 0.000 0.263 293 L C 1.332 178.278 176.870 0.125 0.000 1.065 293 L CA -0.442 54.371 54.840 -0.045 0.000 0.798 293 L CB 1.093 42.921 42.059 -0.385 0.000 1.267 293 L HN 0.682 nan 8.230 nan 0.000 0.467 294 S N -0.518 115.246 115.700 0.107 0.000 2.436 294 S HA 0.021 4.493 4.470 0.004 0.000 0.228 294 S C 0.781 175.541 174.600 0.267 0.000 1.014 294 S CA 0.089 58.417 58.200 0.213 0.000 0.950 294 S CB -0.168 63.130 63.200 0.162 0.000 0.784 294 S HN 0.503 nan 8.310 nan 0.000 0.504 295 M N 2.885 122.571 119.600 0.142 0.000 2.242 295 M HA 0.517 5.000 4.480 0.004 0.000 0.344 295 M C 0.033 176.424 176.300 0.152 0.000 1.140 295 M CA -0.051 55.331 55.300 0.137 0.000 1.160 295 M CB -0.264 32.375 32.600 0.065 0.000 1.491 295 M HN 0.296 nan 8.290 nan 0.000 0.459 296 T N -1.768 112.855 114.554 0.115 0.000 2.865 296 T HA 0.585 4.937 4.350 0.004 0.000 0.294 296 T C -0.458 174.080 174.700 -0.271 0.000 1.119 296 T CA -0.647 61.439 62.100 -0.023 0.000 1.007 296 T CB 2.010 70.740 68.868 -0.230 0.000 1.225 296 T HN 0.744 nan 8.240 nan 0.000 0.515 297 D N -0.532 119.501 120.400 -0.612 0.000 2.696 297 D HA 0.142 4.785 4.640 0.004 0.000 0.269 297 D C 1.283 177.353 176.300 -0.384 0.000 1.319 297 D CA -0.269 53.297 54.000 -0.724 0.000 0.826 297 D CB -0.245 39.752 40.800 -1.338 0.000 1.086 297 D HN 0.478 nan 8.370 nan 0.000 0.481 298 S N -0.531 115.018 115.700 -0.252 0.000 2.489 298 S HA -0.102 4.370 4.470 0.004 0.000 0.228 298 S C 1.720 176.244 174.600 -0.127 0.000 0.995 298 S CA 0.347 58.445 58.200 -0.170 0.000 0.934 298 S CB 0.153 63.270 63.200 -0.137 0.000 0.771 298 S HN 0.257 nan 8.310 nan 0.000 0.522 299 K N 1.631 121.958 120.400 -0.122 0.000 2.007 299 K HA 0.018 4.340 4.320 0.004 0.000 0.206 299 K C -0.333 176.210 176.600 -0.094 0.000 1.047 299 K CA 1.235 57.471 56.287 -0.086 0.000 0.937 299 K CB 0.058 32.518 32.500 -0.066 0.000 0.718 299 K HN 0.316 nan 8.250 nan 0.000 0.438 300 T N 1.615 116.094 114.554 -0.126 0.000 2.963 300 T HA 0.095 4.447 4.350 0.004 0.000 0.328 300 T C -1.474 173.127 174.700 -0.165 0.000 1.048 300 T CA -0.659 61.372 62.100 -0.115 0.000 1.033 300 T CB 1.475 70.290 68.868 -0.088 0.000 1.010 300 T HN 0.128 nan 8.240 nan 0.000 0.469 301 E N 1.963 122.073 120.200 -0.150 0.000 2.694 301 E HA 0.280 4.633 4.350 0.004 0.000 0.250 301 E C 1.411 177.914 176.600 -0.162 0.000 0.963 301 E CA 1.780 58.078 56.400 -0.170 0.000 0.949 301 E CB -0.446 29.186 29.700 -0.113 0.000 0.911 301 E HN 0.920 nan 8.360 nan 0.000 0.500 302 G N 4.302 112.971 108.800 -0.219 0.000 2.234 302 G HA2 -0.283 3.679 3.960 0.004 0.000 0.235 302 G HA3 -0.283 3.679 3.960 0.004 0.000 0.235 302 G C -0.107 174.731 174.900 -0.103 0.000 0.997 302 G CA 0.251 45.276 45.100 -0.125 0.000 0.623 302 G HN 0.498 nan 8.290 nan 0.000 0.514 303 K N 0.656 120.943 120.400 -0.189 0.000 2.404 303 K HA 0.558 4.881 4.320 0.004 0.000 0.257 303 K C -0.759 175.733 176.600 -0.181 0.000 1.026 303 K CA -0.656 55.576 56.287 -0.091 0.000 0.951 303 K CB 0.689 33.151 32.500 -0.064 0.000 1.203 303 K HN 0.095 nan 8.250 nan 0.000 0.446 304 F N 1.924 121.897 119.950 0.038 0.000 2.467 304 F HA 0.096 4.626 4.527 0.006 0.000 0.362 304 F C 1.113 176.879 175.800 -0.058 0.000 1.090 304 F CA 0.059 58.078 58.000 0.033 0.000 1.202 304 F CB 0.961 40.059 39.000 0.163 0.000 1.113 304 F HN 0.361 nan 8.300 nan 0.000 0.541 305 T N 0.902 115.467 114.554 0.018 0.000 2.829 305 T HA 0.498 4.850 4.350 0.004 0.000 0.280 305 T C -0.702 173.989 174.700 -0.016 0.000 0.999 305 T CA -0.871 61.212 62.100 -0.030 0.000 0.983 305 T CB 0.741 69.607 68.868 -0.003 0.000 0.968 305 T HN 0.218 nan 8.240 nan 0.000 0.446 306 Y N 2.920 123.292 120.300 0.119 0.000 2.426 306 Y HA 0.214 4.765 4.550 0.003 0.000 0.344 306 Y C -0.832 175.115 175.900 0.078 0.000 1.256 306 Y CA -1.659 56.500 58.100 0.099 0.000 1.451 306 Y CB 0.166 38.677 38.460 0.085 0.000 1.342 306 Y HN 0.469 nan 8.280 nan 0.000 0.600 307 P HA -0.163 nan 4.420 nan 0.000 0.226 307 P C 1.227 178.595 177.300 0.113 0.000 1.146 307 P CA 1.546 64.734 63.100 0.148 0.000 0.773 307 P CB 0.105 31.879 31.700 0.124 0.000 0.772 308 T N -1.653 112.981 114.554 0.134 0.000 3.035 308 T HA 0.134 4.486 4.350 0.004 0.000 0.268 308 T C 1.516 176.277 174.700 0.102 0.000 1.109 308 T CA 1.638 63.799 62.100 0.101 0.000 1.119 308 T CB -0.698 68.228 68.868 0.097 0.000 0.900 308 T HN 0.340 nan 8.240 nan 0.000 0.503 309 G N 1.232 110.104 108.800 0.120 0.000 2.232 309 G HA2 -0.209 3.754 3.960 0.004 0.000 0.226 309 G HA3 -0.209 3.754 3.960 0.004 0.000 0.226 309 G C 0.027 174.991 174.900 0.106 0.000 0.996 309 G CA 0.244 45.396 45.100 0.087 0.000 0.626 309 G HN 0.753 nan 8.290 nan 0.000 0.509 310 E N 1.367 121.671 120.200 0.174 0.000 2.373 310 E HA 0.643 4.996 4.350 0.004 0.000 0.263 310 E C 0.190 176.902 176.600 0.186 0.000 1.073 310 E CA -0.020 56.497 56.400 0.195 0.000 0.894 310 E CB 0.929 30.763 29.700 0.224 0.000 1.008 310 E HN 0.129 nan 8.360 nan 0.000 0.420 311 S N 1.810 117.588 115.700 0.130 0.000 2.585 311 S HA 0.156 4.628 4.470 0.004 0.000 0.273 311 S C 0.422 175.048 174.600 0.043 0.000 1.339 311 S CA -0.714 57.523 58.200 0.062 0.000 1.028 311 S CB 0.292 63.539 63.200 0.078 0.000 0.906 311 S HN 0.375 nan 8.310 nan 0.000 0.528 312 L N 2.332 123.504 121.223 -0.085 0.000 2.490 312 L HA 0.090 4.433 4.340 0.004 0.000 0.274 312 L C 1.011 177.990 176.870 0.182 0.000 1.201 312 L CA -0.308 54.482 54.840 -0.084 0.000 0.869 312 L CB -0.006 42.037 42.059 -0.028 0.000 1.123 312 L HN 0.478 nan 8.230 nan 0.000 0.484 313 V N 3.293 123.428 119.914 0.369 0.000 3.506 313 V HA 0.005 4.127 4.120 0.004 0.000 0.263 313 V C -0.177 176.091 176.094 0.290 0.000 1.203 313 V CA 0.486 62.964 62.300 0.296 0.000 1.133 313 V CB -0.347 31.658 31.823 0.303 0.000 0.802 313 V HN 0.684 nan 8.190 nan 0.000 0.459 314 Y N 0.144 120.536 120.300 0.154 0.000 2.519 314 Y HA 0.617 5.168 4.550 0.002 0.000 0.336 314 Y C -0.562 175.286 175.900 -0.087 0.000 1.089 314 Y CA -0.908 57.217 58.100 0.042 0.000 1.025 314 Y CB 1.895 40.411 38.460 0.092 0.000 1.318 314 Y HN 0.004 nan 8.280 nan 0.000 0.452 315 S N 3.181 118.160 115.700 -1.202 0.000 2.579 315 S HA 0.547 5.020 4.470 0.004 0.000 0.272 315 S C -1.594 171.802 174.600 -2.007 0.000 1.141 315 S CA -0.965 56.226 58.200 -1.683 0.000 0.843 315 S CB 1.963 64.599 63.200 -0.941 0.000 1.122 315 S HN 0.681 nan 8.310 nan 0.000 0.468 316 N N 0.092 117.323 118.700 -2.447 0.000 2.697 316 N HA 0.305 5.047 4.740 0.004 0.000 0.253 316 N C -2.023 172.871 175.510 -1.026 0.000 1.604 316 N CA -0.315 51.899 53.050 -1.393 0.000 0.772 316 N CB 0.213 38.057 38.487 -1.073 0.000 1.267 316 N HN 0.735 nan 8.380 nan 0.000 0.510 317 W N 1.860 122.807 121.300 -0.588 0.000 2.238 317 W HA 0.552 5.214 4.660 0.004 0.000 0.321 317 W C 0.967 177.395 176.519 -0.152 0.000 1.293 317 W CA -0.810 56.366 57.345 -0.282 0.000 1.204 317 W CB 0.791 30.125 29.460 -0.211 0.000 1.167 317 W HN 0.282 nan 8.180 nan 0.000 0.553 318 A N 6.311 129.271 122.820 0.232 0.000 2.462 318 A HA 0.248 4.570 4.320 0.004 0.000 0.243 318 A C -1.938 175.735 177.584 0.149 0.000 1.076 318 A CA -1.279 50.874 52.037 0.193 0.000 0.773 318 A CB -0.572 18.607 19.000 0.297 0.000 1.010 318 A HN 0.420 nan 8.150 nan 0.000 0.493 319 P HA 0.123 nan 4.420 nan 0.000 0.262 319 P C 0.910 178.237 177.300 0.046 0.000 1.182 319 P CA 1.601 64.732 63.100 0.052 0.000 0.761 319 P CB 0.680 32.402 31.700 0.036 0.000 0.795 320 G N 1.983 110.789 108.800 0.010 0.000 2.254 320 G HA2 -0.156 3.806 3.960 0.004 0.000 0.225 320 G HA3 -0.156 3.806 3.960 0.004 0.000 0.225 320 G C -0.012 174.862 174.900 -0.044 0.000 1.003 320 G CA -0.284 44.811 45.100 -0.008 0.000 0.622 320 G HN 0.561 nan 8.290 nan 0.000 0.507 321 E N 1.676 121.850 120.200 -0.043 0.000 2.222 321 E HA 0.530 4.882 4.350 0.004 0.000 0.272 321 E C -2.432 173.886 176.600 -0.469 0.000 0.982 321 E CA -1.795 54.523 56.400 -0.137 0.000 0.842 321 E CB 1.882 31.619 29.700 0.063 0.000 1.144 321 E HN 0.303 nan 8.360 nan 0.000 0.397 322 P HA 0.173 nan 4.420 nan 0.000 0.284 322 P C -0.100 177.044 177.300 -0.260 0.000 1.253 322 P CA -0.310 62.421 63.100 -0.616 0.000 0.800 322 P CB 0.702 31.835 31.700 -0.945 0.000 0.961 323 N N 0.713 119.340 118.700 -0.121 0.000 2.194 323 N HA -0.009 4.734 4.740 0.004 0.000 0.231 323 N C 0.103 175.596 175.510 -0.028 0.000 1.247 323 N CA -0.242 52.769 53.050 -0.065 0.000 0.884 323 N CB -0.757 37.707 38.487 -0.039 0.000 1.146 323 N HN 0.247 nan 8.380 nan 0.000 0.516 324 D N 1.057 121.452 120.400 -0.009 0.000 2.702 324 D HA -0.239 4.403 4.640 0.004 0.000 0.233 324 D C -0.806 175.497 176.300 0.006 0.000 1.164 324 D CA 0.824 54.827 54.000 0.005 0.000 0.638 324 D CB -1.125 39.667 40.800 -0.013 0.000 1.041 324 D HN 0.457 nan 8.370 nan 0.000 0.422 325 D N -0.611 119.798 120.400 0.016 0.000 2.493 325 D HA 0.236 4.878 4.640 0.004 0.000 0.240 325 D C 1.616 177.927 176.300 0.018 0.000 1.142 325 D CA 1.578 55.589 54.000 0.018 0.000 0.872 325 D CB 0.305 41.123 40.800 0.029 0.000 1.173 325 D HN 0.574 nan 8.370 nan 0.000 0.467 326 G N 2.517 111.324 108.800 0.013 0.000 2.184 326 G HA2 -0.271 3.691 3.960 0.004 0.000 0.264 326 G HA3 -0.271 3.691 3.960 0.004 0.000 0.264 326 G C 0.980 175.884 174.900 0.006 0.000 0.975 326 G CA 0.431 45.538 45.100 0.012 0.000 0.642 326 G HN 1.408 nan 8.290 nan 0.000 0.536 327 G N -1.336 107.465 108.800 0.002 0.000 2.136 327 G HA2 0.129 4.092 3.960 0.004 0.000 0.242 327 G HA3 0.129 4.092 3.960 0.004 0.000 0.242 327 G C 0.617 175.512 174.900 -0.007 0.000 0.989 327 G CA 1.475 46.571 45.100 -0.006 0.000 0.682 327 G HN 2.400 nan 8.290 nan 0.000 0.522 328 S N -1.386 114.314 115.700 0.000 0.000 2.745 328 S HA 0.375 4.847 4.470 0.004 0.000 0.232 328 S C -0.483 174.124 174.600 0.010 0.000 0.804 328 S CA -0.352 57.847 58.200 -0.001 0.000 1.071 328 S CB 0.329 63.531 63.200 0.004 0.000 1.480 328 S HN 0.391 nan 8.310 nan 0.000 0.467 329 E N 1.403 121.615 120.200 0.021 0.000 2.103 329 E HA 0.278 4.631 4.350 0.004 0.000 0.254 329 E C -0.652 175.991 176.600 0.072 0.000 0.940 329 E CA -0.377 56.054 56.400 0.052 0.000 0.771 329 E CB 0.731 30.474 29.700 0.072 0.000 1.153 329 E HN 0.218 nan 8.360 nan 0.000 0.428 330 D N 0.754 121.162 120.400 0.013 0.000 2.389 330 D HA 0.046 4.689 4.640 0.004 0.000 0.206 330 D C 0.281 176.573 176.300 -0.013 0.000 1.055 330 D CA 0.191 54.171 54.000 -0.033 0.000 0.856 330 D CB 0.378 41.095 40.800 -0.139 0.000 0.957 330 D HN 0.266 nan 8.370 nan 0.000 0.509 331 c N 0.243 118.812 118.600 -0.053 0.000 2.407 331 c HA 0.673 5.245 4.570 0.004 0.000 0.366 331 c C 0.328 174.488 174.090 0.115 0.000 1.213 331 c CA -0.731 55.504 56.329 -0.157 0.000 2.011 331 c CB 2.112 44.347 42.510 -0.459 0.000 2.306 331 c HN -0.097 nan 8.230 nan 0.000 0.527 332 V N 1.412 121.377 119.914 0.085 0.000 2.628 332 V HA 0.559 4.682 4.120 0.004 0.000 0.306 332 V C -0.317 175.786 176.094 0.015 0.000 1.045 332 V CA -0.397 61.890 62.300 -0.020 0.000 0.905 332 V CB 1.646 33.288 31.823 -0.302 0.000 0.997 332 V HN 0.901 nan 8.190 nan 0.000 0.436 333 E N 3.694 123.801 120.200 -0.155 0.000 2.248 333 E HA 0.547 4.900 4.350 0.004 0.000 0.267 333 E C -1.636 174.715 176.600 -0.414 0.000 0.877 333 E CA -0.720 55.521 56.400 -0.265 0.000 0.759 333 E CB 2.660 32.185 29.700 -0.292 0.000 1.182 333 E HN 0.726 nan 8.360 nan 0.000 0.418 334 I N 4.464 124.822 120.570 -0.353 0.000 2.353 334 I HA 0.339 4.511 4.170 0.004 0.000 0.293 334 I C -1.168 174.895 176.117 -0.091 0.000 0.992 334 I CA -0.630 60.531 61.300 -0.231 0.000 1.268 334 I CB 0.304 38.186 38.000 -0.197 0.000 1.387 334 I HN 0.458 nan 8.210 nan 0.000 0.478 335 F N 3.919 123.889 119.950 0.035 0.000 2.380 335 F HA 0.270 4.798 4.527 0.002 0.000 0.319 335 F C 2.036 177.841 175.800 0.009 0.000 1.113 335 F CA -0.530 57.477 58.000 0.011 0.000 1.056 335 F CB 0.737 39.754 39.000 0.029 0.000 1.289 335 F HN 0.607 nan 8.300 nan 0.000 0.515 336 T N -2.060 112.619 114.554 0.209 0.000 2.802 336 T HA -0.271 4.082 4.350 0.004 0.000 0.269 336 T C 1.136 175.889 174.700 0.089 0.000 1.062 336 T CA 1.688 63.845 62.100 0.095 0.000 1.133 336 T CB -0.671 68.220 68.868 0.039 0.000 0.852 336 T HN 0.603 nan 8.240 nan 0.000 0.485 337 N N 1.603 120.373 118.700 0.116 0.000 2.383 337 N HA 0.212 4.954 4.740 0.004 0.000 0.192 337 N C 1.523 177.105 175.510 0.119 0.000 1.141 337 N CA 0.689 53.795 53.050 0.093 0.000 0.851 337 N CB -0.416 38.114 38.487 0.072 0.000 0.976 337 N HN 0.707 nan 8.380 nan 0.000 0.465 338 G N -0.436 108.456 108.800 0.154 0.000 2.175 338 G HA2 -0.250 3.712 3.960 0.004 0.000 0.244 338 G HA3 -0.250 3.712 3.960 0.004 0.000 0.244 338 G C -0.174 174.837 174.900 0.184 0.000 0.982 338 G CA 0.110 45.301 45.100 0.151 0.000 0.641 338 G HN 0.374 nan 8.290 nan 0.000 0.527 339 K N -0.339 120.188 120.400 0.212 0.000 2.098 339 K HA 0.549 4.872 4.320 0.004 0.000 0.258 339 K C -0.349 176.389 176.600 0.230 0.000 0.973 339 K CA -0.671 55.704 56.287 0.146 0.000 0.898 339 K CB 1.093 33.709 32.500 0.193 0.000 1.057 339 K HN 0.148 nan 8.250 nan 0.000 0.447 340 W N 0.852 122.040 121.300 -0.187 0.000 2.512 340 W HA 0.352 5.015 4.660 0.005 0.000 0.335 340 W C 0.486 176.897 176.519 -0.180 0.000 1.088 340 W CA -0.756 56.378 57.345 -0.351 0.000 1.236 340 W CB 0.269 29.332 29.460 -0.662 0.000 1.307 340 W HN 0.542 nan 8.180 nan 0.000 0.567 341 N N 1.385 120.038 118.700 -0.078 0.000 2.242 341 N HA 0.226 4.968 4.740 0.004 0.000 0.292 341 N C -1.402 174.173 175.510 0.109 0.000 1.125 341 N CA -0.549 52.511 53.050 0.017 0.000 0.783 341 N CB 1.532 39.818 38.487 -0.335 0.000 1.558 341 N HN 0.349 nan 8.380 nan 0.000 0.472 342 D N 1.055 121.564 120.400 0.182 0.000 2.264 342 D HA 0.472 5.115 4.640 0.004 0.000 0.249 342 D C -0.426 175.941 176.300 0.112 0.000 1.070 342 D CA -0.187 53.909 54.000 0.160 0.000 0.912 342 D CB 1.628 42.513 40.800 0.142 0.000 1.193 342 D HN 0.454 nan 8.370 nan 0.000 0.427 343 R N -0.156 120.426 120.500 0.136 0.000 2.707 343 R HA 0.622 4.965 4.340 0.004 0.000 0.272 343 R C -1.447 174.943 176.300 0.149 0.000 1.011 343 R CA -0.694 55.489 56.100 0.138 0.000 0.893 343 R CB 1.896 32.286 30.300 0.150 0.000 1.233 343 R HN 0.585 nan 8.270 nan 0.000 0.464 344 A N 1.711 124.608 122.820 0.128 0.000 2.454 344 A HA 0.159 4.482 4.320 0.004 0.000 0.260 344 A C 0.937 178.603 177.584 0.137 0.000 1.106 344 A CA -0.233 51.861 52.037 0.094 0.000 0.780 344 A CB -0.263 18.787 19.000 0.083 0.000 1.044 344 A HN 0.989 nan 8.150 nan 0.000 0.498 345 c N 2.283 120.889 118.600 0.010 0.000 2.400 345 c HA -0.093 4.479 4.570 0.004 0.000 0.291 345 c C 2.455 176.604 174.090 0.097 0.000 1.372 345 c CA 1.196 57.472 56.329 -0.088 0.000 1.800 345 c CB -1.445 40.922 42.510 -0.237 0.000 1.869 345 c HN 0.988 nan 8.230 nan 0.000 0.533 346 G N -0.180 108.698 108.800 0.129 0.000 2.813 346 G HA2 0.008 3.970 3.960 0.004 0.000 0.209 346 G HA3 0.008 3.970 3.960 0.004 0.000 0.209 346 G C 0.569 175.589 174.900 0.199 0.000 1.150 346 G CA 0.119 45.303 45.100 0.141 0.000 0.785 346 G HN 0.468 nan 8.290 nan 0.000 0.535 347 E N 0.746 121.111 120.200 0.276 0.000 2.390 347 E HA 0.189 4.542 4.350 0.004 0.000 0.261 347 E C -0.110 176.664 176.600 0.289 0.000 1.076 347 E CA 0.061 56.601 56.400 0.233 0.000 0.905 347 E CB 0.934 30.740 29.700 0.177 0.000 0.984 347 E HN 0.160 nan 8.360 nan 0.000 0.427 348 K N 2.811 123.302 120.400 0.152 0.000 2.276 348 K HA 0.286 4.609 4.320 0.004 0.000 0.285 348 K C 0.195 176.797 176.600 0.003 0.000 1.062 348 K CA -0.453 55.917 56.287 0.138 0.000 0.918 348 K CB 0.897 33.455 32.500 0.097 0.000 1.055 348 K HN 0.107 nan 8.250 nan 0.000 0.477 349 R N 1.491 121.956 120.500 -0.058 0.000 2.905 349 R HA 0.365 4.707 4.340 0.004 0.000 0.260 349 R C -0.837 175.414 176.300 -0.081 0.000 1.086 349 R CA -1.370 54.563 56.100 -0.278 0.000 0.978 349 R CB 0.605 30.327 30.300 -0.963 0.000 1.215 349 R HN 0.389 nan 8.270 nan 0.000 0.480 350 L N 1.300 122.463 121.223 -0.100 0.000 2.499 350 L HA 0.105 4.447 4.340 0.004 0.000 0.273 350 L C -0.530 176.330 176.870 -0.016 0.000 1.195 350 L CA 0.287 55.103 54.840 -0.040 0.000 0.882 350 L CB 0.599 42.621 42.059 -0.063 0.000 1.133 350 L HN 0.245 nan 8.230 nan 0.000 0.483 351 V N 6.726 126.628 119.914 -0.021 0.000 2.389 351 V HA 0.292 4.414 4.120 0.004 0.000 0.264 351 V C -0.119 175.927 176.094 -0.081 0.000 1.049 351 V CA -0.355 61.927 62.300 -0.031 0.000 0.932 351 V CB 1.055 32.834 31.823 -0.075 0.000 1.011 351 V HN 0.529 nan 8.190 nan 0.000 0.475 352 V N 5.119 125.008 119.914 -0.041 0.000 2.483 352 V HA 0.396 4.518 4.120 0.004 0.000 0.297 352 V C -0.059 176.033 176.094 -0.003 0.000 1.027 352 V CA -0.499 61.784 62.300 -0.027 0.000 0.855 352 V CB 1.712 33.496 31.823 -0.064 0.000 0.995 352 V HN 0.934 nan 8.190 nan 0.000 0.424 353 c N 4.034 122.636 118.600 0.004 0.000 2.358 353 c HA 0.738 5.310 4.570 0.004 0.000 0.354 353 c C 0.283 174.284 174.090 -0.149 0.000 1.183 353 c CA -0.746 55.501 56.329 -0.137 0.000 2.150 353 c CB 0.996 43.335 42.510 -0.285 0.000 2.361 353 c HN 1.006 nan 8.230 nan 0.000 0.535 354 E N 0.702 120.697 120.200 -0.342 0.000 2.227 354 E HA 0.797 5.149 4.350 0.004 0.000 0.268 354 E C -1.557 174.627 176.600 -0.693 0.000 0.907 354 E CA -0.346 55.846 56.400 -0.346 0.000 0.786 354 E CB 1.283 30.859 29.700 -0.207 0.000 1.191 354 E HN 0.517 nan 8.360 nan 0.000 0.411 355 F N 0.000 119.884 119.950 -0.110 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 -0.076 0.000 1.383 355 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574