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 2rid_1_B 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 0.000 177.583 177.584 -0.002 0.000 1.274 205 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 205 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 206 S N 0.791 116.489 115.700 -0.002 0.000 2.399 206 S HA -0.031 4.440 4.470 0.002 0.000 0.231 206 S C 1.755 176.353 174.600 -0.003 0.000 1.022 206 S CA 1.569 59.768 58.200 -0.003 0.000 0.983 206 S CB -0.403 62.795 63.200 -0.003 0.000 0.803 206 S HN 0.445 nan 8.310 nan 0.000 0.480 207 L N 0.830 122.051 121.223 -0.003 0.000 2.141 207 L HA -0.024 4.317 4.340 0.002 0.000 0.209 207 L C 2.718 179.587 176.870 -0.002 0.000 1.094 207 L CA 0.999 55.837 54.840 -0.003 0.000 0.763 207 L CB -0.384 41.673 42.059 -0.003 0.000 0.908 207 L HN 0.247 nan 8.230 nan 0.000 0.437 208 R N 0.183 120.682 120.500 -0.002 0.000 2.092 208 R HA -0.168 4.173 4.340 0.002 0.000 0.231 208 R C 2.252 178.551 176.300 -0.001 0.000 1.119 208 R CA 1.344 57.444 56.100 -0.001 0.000 0.970 208 R CB -0.010 30.290 30.300 -0.001 0.000 0.864 208 R HN 0.465 nan 8.270 nan 0.000 0.440 209 Q N -0.184 119.615 119.800 -0.002 0.000 2.119 209 Q HA -0.184 4.157 4.340 0.002 0.000 0.201 209 Q C 2.120 178.119 176.000 -0.002 0.000 0.972 209 Q CA 1.435 57.236 55.803 -0.002 0.000 0.847 209 Q CB 0.029 28.765 28.738 -0.003 0.000 0.903 209 Q HN 0.518 nan 8.270 nan 0.000 0.433 210 Q N 0.016 119.815 119.800 -0.003 0.000 2.079 210 Q HA -0.108 4.233 4.340 0.002 0.000 0.200 210 Q C 2.292 178.291 176.000 -0.002 0.000 0.974 210 Q CA 1.289 57.090 55.803 -0.003 0.000 0.840 210 Q CB -0.039 28.696 28.738 -0.004 0.000 0.898 210 Q HN 0.188 nan 8.270 nan 0.000 0.430 211 V N 1.526 121.439 119.914 -0.002 0.000 2.255 211 V HA -0.299 3.822 4.120 0.002 0.000 0.247 211 V C 2.236 178.331 176.094 0.001 0.000 1.051 211 V CA 2.258 64.557 62.300 -0.001 0.000 1.018 211 V CB -0.604 31.219 31.823 -0.001 0.000 0.641 211 V HN 0.443 nan 8.190 nan 0.000 0.445 212 E N 0.082 120.282 120.200 0.001 0.000 2.153 212 E HA -0.215 4.136 4.350 0.002 0.000 0.194 212 E C 2.140 178.742 176.600 0.003 0.000 0.988 212 E CA 1.247 57.649 56.400 0.003 0.000 0.811 212 E CB -0.184 29.517 29.700 0.002 0.000 0.746 212 E HN 0.588 nan 8.360 nan 0.000 0.466 213 A N 0.895 123.716 122.820 0.001 0.000 1.898 213 A HA -0.101 4.220 4.320 0.002 0.000 0.216 213 A C 2.162 179.747 177.584 0.002 0.000 1.181 213 A CA 0.937 52.974 52.037 -0.000 0.000 0.620 213 A CB -0.554 18.444 19.000 -0.003 0.000 0.819 213 A HN 0.308 nan 8.150 nan 0.000 0.442 214 L N -0.771 120.454 121.223 0.002 0.000 2.131 214 L HA -0.245 4.096 4.340 0.002 0.000 0.210 214 L C 2.848 179.724 176.870 0.010 0.000 1.092 214 L CA 1.397 56.239 54.840 0.004 0.000 0.759 214 L CB -0.561 41.498 42.059 -0.000 0.000 0.903 214 L HN 0.490 nan 8.230 nan 0.000 0.435 215 Q N -0.311 119.494 119.800 0.010 0.000 2.084 215 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 215 Q C 2.323 178.337 176.000 0.023 0.000 0.978 215 Q CA 1.506 57.317 55.803 0.014 0.000 0.844 215 Q CB -0.379 28.366 28.738 0.011 0.000 0.898 215 Q HN 0.608 nan 8.270 nan 0.000 0.426 216 G N 0.476 109.290 108.800 0.022 0.000 2.408 216 G HA2 -0.251 3.709 3.960 0.002 0.000 0.217 216 G HA3 -0.251 3.709 3.960 0.002 0.000 0.217 216 G C 1.223 176.155 174.900 0.053 0.000 1.150 216 G CA 0.391 45.511 45.100 0.032 0.000 0.776 216 G HN 0.278 nan 8.290 nan 0.000 0.542 217 Q N -0.207 119.618 119.800 0.041 0.000 2.123 217 Q HA -0.002 4.339 4.340 0.002 0.000 0.199 217 Q C 2.820 178.871 176.000 0.084 0.000 0.966 217 Q CA 1.001 56.840 55.803 0.060 0.000 0.845 217 Q CB -0.136 28.619 28.738 0.028 0.000 0.907 217 Q HN 0.380 nan 8.270 nan 0.000 0.439 218 V N 1.142 121.085 119.914 0.049 0.000 2.295 218 V HA -0.303 3.818 4.120 0.002 0.000 0.246 218 V C 2.334 178.455 176.094 0.045 0.000 1.049 218 V CA 2.117 64.437 62.300 0.034 0.000 1.024 218 V CB -0.607 31.226 31.823 0.016 0.000 0.648 218 V HN 0.410 nan 8.190 nan 0.000 0.447 219 Q N -0.365 119.468 119.800 0.056 0.000 2.135 219 Q HA -0.306 4.035 4.340 0.002 0.000 0.204 219 Q C 2.239 178.281 176.000 0.070 0.000 0.981 219 Q CA 2.364 58.200 55.803 0.055 0.000 0.856 219 Q CB -0.240 28.530 28.738 0.054 0.000 0.902 219 Q HN 0.862 nan 8.270 nan 0.000 0.425 220 H N -0.048 119.036 119.070 0.025 0.000 2.353 220 H HA -0.082 4.475 4.556 0.001 0.000 0.300 220 H C 1.804 177.160 175.328 0.047 0.000 1.090 220 H CA 1.869 57.936 56.048 0.032 0.000 1.327 220 H CB -0.190 29.586 29.762 0.022 0.000 1.383 220 H HN 0.260 nan 8.280 nan 0.000 0.508 221 L N 0.040 121.244 121.223 -0.033 0.000 2.046 221 L HA -0.203 4.138 4.340 0.002 0.000 0.208 221 L C 2.632 179.491 176.870 -0.019 0.000 1.077 221 L CA 1.562 56.365 54.840 -0.062 0.000 0.747 221 L CB -0.406 41.649 42.059 -0.008 0.000 0.896 221 L HN 0.459 nan 8.230 nan 0.000 0.432 222 Q N -0.478 119.329 119.800 0.011 0.000 2.084 222 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 222 Q C 2.425 178.466 176.000 0.068 0.000 0.978 222 Q CA 1.591 57.436 55.803 0.070 0.000 0.844 222 Q CB -0.273 28.494 28.738 0.050 0.000 0.898 222 Q HN 0.567 nan 8.270 nan 0.000 0.426 223 A N 1.238 124.056 122.820 -0.004 0.000 1.873 223 A HA -0.075 4.245 4.320 0.002 0.000 0.215 223 A C 2.338 179.910 177.584 -0.021 0.000 1.186 223 A CA 1.515 53.542 52.037 -0.017 0.000 0.616 223 A CB -0.852 18.130 19.000 -0.030 0.000 0.823 223 A HN 0.383 nan 8.150 nan 0.000 0.442 224 A N -1.296 121.462 122.820 -0.102 0.000 1.902 224 A HA -0.075 4.246 4.320 0.002 0.000 0.217 224 A C 2.049 179.741 177.584 0.179 0.000 1.181 224 A CA 1.717 53.744 52.037 -0.017 0.000 0.623 224 A CB -0.707 18.170 19.000 -0.204 0.000 0.818 224 A HN 0.660 nan 8.150 nan 0.000 0.443 225 F N 1.939 121.884 119.950 -0.008 0.000 2.186 225 F HA -0.138 4.390 4.527 0.001 0.000 0.299 225 F C 2.710 178.548 175.800 0.063 0.000 1.090 225 F CA 1.590 59.613 58.000 0.037 0.000 1.307 225 F CB -0.395 38.596 39.000 -0.015 0.000 1.019 225 F HN 0.324 nan 8.300 nan 0.000 0.489 226 S N -0.383 115.297 115.700 -0.033 0.000 2.382 226 S HA -0.301 4.170 4.470 0.002 0.000 0.228 226 S C 2.093 176.604 174.600 -0.149 0.000 1.027 226 S CA 1.322 59.441 58.200 -0.135 0.000 0.991 226 S CB -0.970 62.208 63.200 -0.036 0.000 0.823 226 S HN 0.704 nan 8.310 nan 0.000 0.469 227 Q N -0.170 119.584 119.800 -0.076 0.000 2.046 227 Q HA -0.120 4.221 4.340 0.002 0.000 0.200 227 Q C 1.770 177.657 176.000 -0.189 0.000 0.975 227 Q CA 1.404 57.136 55.803 -0.118 0.000 0.836 227 Q CB -0.320 28.361 28.738 -0.096 0.000 0.896 227 Q HN 0.702 nan 8.270 nan 0.000 0.428 228 Y N 0.907 121.113 120.300 -0.157 0.000 2.421 228 Y HA -0.121 4.430 4.550 0.002 0.000 0.292 228 Y C 2.126 177.890 175.900 -0.227 0.000 1.136 228 Y CA 1.157 59.170 58.100 -0.145 0.000 1.255 228 Y CB 0.154 38.571 38.460 -0.072 0.000 0.991 228 Y HN 0.092 nan 8.280 nan 0.000 0.552 229 K N 0.184 120.413 120.400 -0.284 0.000 2.057 229 K HA -0.182 4.139 4.320 0.002 0.000 0.207 229 K C 1.948 178.460 176.600 -0.148 0.000 1.049 229 K CA 1.505 57.605 56.287 -0.312 0.000 0.931 229 K CB -0.132 32.099 32.500 -0.447 0.000 0.714 229 K HN 0.279 nan 8.250 nan 0.000 0.440 230 K N 0.593 120.910 120.400 -0.139 0.000 2.057 230 K HA -0.100 4.221 4.320 0.002 0.000 0.207 230 K C 2.103 178.676 176.600 -0.046 0.000 1.049 230 K CA 1.174 57.410 56.287 -0.085 0.000 0.931 230 K CB -0.137 32.301 32.500 -0.104 0.000 0.714 230 K HN -0.076 nan 8.250 nan 0.000 0.440 231 V N 1.694 121.550 119.914 -0.097 0.000 2.287 231 V HA -0.263 3.858 4.120 0.002 0.000 0.248 231 V C 2.391 178.510 176.094 0.040 0.000 1.053 231 V CA 2.201 64.465 62.300 -0.060 0.000 1.027 231 V CB -0.492 31.198 31.823 -0.222 0.000 0.646 231 V HN 0.392 nan 8.190 nan 0.000 0.447 232 E N 0.809 121.022 120.200 0.022 0.000 2.077 232 E HA -0.204 4.147 4.350 0.002 0.000 0.193 232 E C 1.930 178.553 176.600 0.037 0.000 0.989 232 E CA 1.644 58.068 56.400 0.039 0.000 0.800 232 E CB -0.511 29.205 29.700 0.026 0.000 0.746 232 E HN 0.587 nan 8.360 nan 0.000 0.452 233 L N -0.348 120.900 121.223 0.041 0.000 2.291 233 L HA 0.048 4.389 4.340 0.002 0.000 0.214 233 L C 0.783 177.708 176.870 0.091 0.000 1.120 233 L CA -0.115 54.757 54.840 0.054 0.000 0.799 233 L CB -0.292 41.795 42.059 0.047 0.000 0.925 233 L HN 0.122 nan 8.230 nan 0.000 0.446 234 F N 3.255 123.190 119.950 -0.024 0.000 2.420 234 F HA 0.288 4.816 4.527 0.002 0.000 0.352 234 F C -1.564 174.229 175.800 -0.012 0.000 1.108 234 F CA -2.352 55.636 58.000 -0.020 0.000 1.162 234 F CB 0.815 39.795 39.000 -0.033 0.000 1.118 234 F HN -0.178 nan 8.300 nan 0.000 0.510 235 P HA 0.154 nan 4.420 nan 0.000 0.282 235 P C -0.476 176.678 177.300 -0.242 0.000 1.327 235 P CA 0.242 62.940 63.100 -0.670 0.000 0.949 235 P CB 0.492 31.585 31.700 -1.012 0.000 1.445 236 N N 0.375 118.977 118.700 -0.163 0.000 2.235 236 N HA 0.159 4.900 4.740 0.002 0.000 0.209 236 N C 0.868 176.374 175.510 -0.008 0.000 1.122 236 N CA 0.306 53.309 53.050 -0.079 0.000 0.845 236 N CB 1.107 39.547 38.487 -0.079 0.000 1.004 236 N HN 0.176 nan 8.380 nan 0.000 0.499 237 G N -0.238 108.573 108.800 0.018 0.000 2.569 237 G HA2 0.585 4.546 3.960 0.002 0.000 0.300 237 G HA3 0.585 4.546 3.960 0.002 0.000 0.300 237 G C -1.031 173.923 174.900 0.090 0.000 1.269 237 G CA -0.222 44.920 45.100 0.070 0.000 0.959 237 G HN -0.150 nan 8.290 nan 0.000 0.478 238 Q N -0.061 119.819 119.800 0.133 0.000 2.268 238 Q HA 0.420 4.761 4.340 0.002 0.000 0.266 238 Q C -1.068 175.003 176.000 0.119 0.000 1.006 238 Q CA -0.572 55.315 55.803 0.139 0.000 0.824 238 Q CB 2.040 30.895 28.738 0.196 0.000 1.306 238 Q HN 0.554 nan 8.270 nan 0.000 0.424 239 S N 1.469 117.208 115.700 0.065 0.000 2.480 239 S HA 0.664 5.135 4.470 0.002 0.000 0.286 239 S C -0.959 173.653 174.600 0.020 0.000 1.180 239 S CA -0.478 57.733 58.200 0.019 0.000 1.075 239 S CB 0.918 64.121 63.200 0.004 0.000 0.996 239 S HN 0.393 nan 8.310 nan 0.000 0.487 240 V N 6.483 126.385 119.914 -0.021 0.000 2.509 240 V HA 0.665 4.785 4.120 0.002 0.000 0.289 240 V C 0.587 176.652 176.094 -0.048 0.000 1.026 240 V CA 0.775 63.070 62.300 -0.009 0.000 0.872 240 V CB 0.354 32.203 31.823 0.044 0.000 1.017 240 V HN 1.455 nan 8.190 nan 0.000 0.436 241 G N 6.109 114.892 108.800 -0.029 0.000 2.561 241 G HA2 -0.277 3.684 3.960 0.002 0.000 0.289 241 G HA3 -0.277 3.684 3.960 0.002 0.000 0.289 241 G C 0.384 175.260 174.900 -0.040 0.000 1.169 241 G CA 0.755 45.834 45.100 -0.035 0.000 0.980 241 G HN 0.869 nan 8.290 nan 0.000 0.550 242 E N 0.852 121.021 120.200 -0.051 0.000 2.465 242 E HA 0.201 4.552 4.350 0.002 0.000 0.195 242 E C 0.844 177.400 176.600 -0.073 0.000 1.028 242 E CA 0.122 56.495 56.400 -0.045 0.000 0.899 242 E CB 0.470 30.150 29.700 -0.033 0.000 1.032 242 E HN 0.449 nan 8.360 nan 0.000 0.468 243 K N 1.488 121.810 120.400 -0.130 0.000 2.156 243 K HA 0.458 4.779 4.320 0.002 0.000 0.254 243 K C -0.959 175.487 176.600 -0.256 0.000 0.950 243 K CA -0.454 55.696 56.287 -0.228 0.000 0.849 243 K CB 1.085 33.364 32.500 -0.368 0.000 1.100 243 K HN -0.093 nan 8.250 nan 0.000 0.434 244 I N 3.960 124.386 120.570 -0.240 0.000 2.466 244 I HA 0.306 4.477 4.170 0.002 0.000 0.289 244 I C -1.109 174.924 176.117 -0.140 0.000 1.026 244 I CA -0.880 60.346 61.300 -0.124 0.000 1.078 244 I CB 1.269 39.297 38.000 0.046 0.000 1.249 244 I HN 0.496 nan 8.210 nan 0.000 0.429 245 F N 5.137 125.130 119.950 0.073 0.000 2.422 245 F HA 0.574 5.101 4.527 0.001 0.000 0.333 245 F C 0.216 176.066 175.800 0.083 0.000 1.095 245 F CA -0.670 57.359 58.000 0.049 0.000 1.038 245 F CB 1.481 40.485 39.000 0.007 0.000 1.156 245 F HN 0.266 nan 8.300 nan 0.000 0.483 246 K N 1.217 121.801 120.400 0.306 0.000 2.553 246 K HA 0.368 4.689 4.320 0.002 0.000 0.250 246 K C -1.058 175.610 176.600 0.113 0.000 0.953 246 K CA -0.480 55.927 56.287 0.201 0.000 0.800 246 K CB 1.928 34.572 32.500 0.240 0.000 1.243 246 K HN 0.680 nan 8.250 nan 0.000 0.435 247 T N 1.845 116.412 114.554 0.021 0.000 2.875 247 T HA 0.453 4.804 4.350 0.002 0.000 0.284 247 T C 0.936 175.553 174.700 -0.137 0.000 0.995 247 T CA 0.010 62.068 62.100 -0.069 0.000 1.060 247 T CB 1.300 70.114 68.868 -0.091 0.000 0.967 247 T HN 0.651 nan 8.240 nan 0.000 0.476 248 A N 2.558 125.199 122.820 -0.298 0.000 2.167 248 A HA 0.428 4.749 4.320 0.002 0.000 0.214 248 A C 1.872 179.146 177.584 -0.516 0.000 1.151 248 A CA 0.974 52.709 52.037 -0.504 0.000 0.735 248 A CB -0.919 17.462 19.000 -1.032 0.000 0.802 248 A HN 1.861 nan 8.150 nan 0.000 0.467 249 G N -2.019 106.562 108.800 -0.365 0.000 2.176 249 G HA2 -0.245 3.716 3.960 0.002 0.000 0.253 249 G HA3 -0.245 3.716 3.960 0.002 0.000 0.253 249 G C 0.070 174.945 174.900 -0.041 0.000 0.979 249 G CA 0.587 45.593 45.100 -0.157 0.000 0.641 249 G HN 1.364 nan 8.290 nan 0.000 0.530 250 F N -1.087 118.867 119.950 0.007 0.000 2.675 250 F HA 0.858 5.385 4.527 0.000 0.000 0.324 250 F C -0.001 175.807 175.800 0.013 0.000 1.106 250 F CA -1.672 56.333 58.000 0.008 0.000 0.970 250 F CB 0.988 39.994 39.000 0.011 0.000 1.385 250 F HN 0.593 nan 8.300 nan 0.000 0.489 251 V N -0.418 119.712 119.914 0.359 0.000 2.713 251 V HA 0.877 4.998 4.120 0.002 0.000 0.307 251 V C -0.803 175.467 176.094 0.294 0.000 1.052 251 V CA -0.729 61.710 62.300 0.231 0.000 0.967 251 V CB 1.565 33.457 31.823 0.115 0.000 1.019 251 V HN 0.875 nan 8.190 nan 0.000 0.459 252 K N 2.393 122.946 120.400 0.254 0.000 2.575 252 K HA 0.572 4.893 4.320 0.002 0.000 0.279 252 K C -3.126 173.655 176.600 0.302 0.000 0.969 252 K CA -1.723 54.709 56.287 0.242 0.000 0.868 252 K CB 2.343 34.993 32.500 0.249 0.000 1.457 252 K HN 0.437 nan 8.250 nan 0.000 0.426 253 P HA 0.151 nan 4.420 nan 0.000 0.272 253 P C 0.616 178.019 177.300 0.172 0.000 1.230 253 P CA -0.364 62.906 63.100 0.283 0.000 0.788 253 P CB 0.339 32.136 31.700 0.162 0.000 0.949 254 F N 1.800 121.624 119.950 -0.211 0.000 2.043 254 F HA -0.304 4.223 4.527 0.001 0.000 0.297 254 F C 2.042 177.702 175.800 -0.234 0.000 1.118 254 F CA 2.513 60.169 58.000 -0.573 0.000 1.202 254 F CB -1.293 37.215 39.000 -0.820 0.000 0.965 254 F HN 0.220 nan 8.300 nan 0.000 0.482 255 T N 0.113 114.591 114.554 -0.127 0.000 2.699 255 T HA -0.242 4.109 4.350 0.002 0.000 0.268 255 T C 1.759 176.344 174.700 -0.191 0.000 1.036 255 T CA 1.924 63.925 62.100 -0.166 0.000 1.147 255 T CB -0.412 68.465 68.868 0.014 0.000 0.862 255 T HN 0.449 nan 8.240 nan 0.000 0.446 256 E N 0.738 120.880 120.200 -0.097 0.000 2.106 256 E HA 0.003 4.354 4.350 0.002 0.000 0.192 256 E C 2.605 179.166 176.600 -0.064 0.000 0.984 256 E CA 0.844 57.217 56.400 -0.045 0.000 0.806 256 E CB -0.189 29.526 29.700 0.024 0.000 0.750 256 E HN 0.489 nan 8.360 nan 0.000 0.458 257 A N 1.333 124.091 122.820 -0.103 0.000 1.898 257 A HA -0.266 4.055 4.320 0.002 0.000 0.216 257 A C 2.126 179.583 177.584 -0.212 0.000 1.181 257 A CA 1.582 53.563 52.037 -0.093 0.000 0.620 257 A CB -0.513 18.462 19.000 -0.041 0.000 0.819 257 A HN 0.212 nan 8.150 nan 0.000 0.442 258 Q N -0.963 118.575 119.800 -0.437 0.000 2.061 258 Q HA -0.200 4.141 4.340 0.002 0.000 0.204 258 Q C 1.999 177.871 176.000 -0.214 0.000 0.984 258 Q CA 1.793 57.336 55.803 -0.433 0.000 0.846 258 Q CB -0.247 28.079 28.738 -0.687 0.000 0.902 258 Q HN 0.515 nan 8.270 nan 0.000 0.421 259 L N 0.576 121.700 121.223 -0.164 0.000 2.046 259 L HA -0.162 4.179 4.340 0.002 0.000 0.208 259 L C 2.095 178.943 176.870 -0.036 0.000 1.077 259 L CA 1.509 56.303 54.840 -0.078 0.000 0.747 259 L CB -0.513 41.515 42.059 -0.053 0.000 0.896 259 L HN 0.318 nan 8.230 nan 0.000 0.432 260 L N -1.631 119.580 121.223 -0.020 0.000 2.012 260 L HA -0.336 4.004 4.340 0.002 0.000 0.210 260 L C 2.602 179.490 176.870 0.030 0.000 1.073 260 L CA 1.767 56.627 54.840 0.032 0.000 0.748 260 L CB -0.717 41.387 42.059 0.074 0.000 0.891 260 L HN 0.401 nan 8.230 nan 0.000 0.431 261 c N -0.722 117.864 118.600 -0.023 0.000 2.432 261 c HA -0.161 4.410 4.570 0.002 0.000 0.277 261 c C 3.078 177.151 174.090 -0.029 0.000 1.249 261 c CA 1.410 57.710 56.329 -0.048 0.000 1.725 261 c CB -1.166 41.261 42.510 -0.138 0.000 2.028 261 c HN 0.686 nan 8.230 nan 0.000 0.477 262 T N -0.448 114.082 114.554 -0.041 0.000 2.746 262 T HA -0.232 4.119 4.350 0.002 0.000 0.267 262 T C 1.591 176.303 174.700 0.020 0.000 1.039 262 T CA 1.487 63.576 62.100 -0.020 0.000 1.142 262 T CB -0.540 68.309 68.868 -0.032 0.000 0.866 262 T HN 0.660 nan 8.240 nan 0.000 0.444 263 Q N 0.993 120.809 119.800 0.026 0.000 2.291 263 Q HA 0.187 4.528 4.340 0.002 0.000 0.205 263 Q C 2.431 178.473 176.000 0.071 0.000 0.970 263 Q CA 1.118 56.946 55.803 0.040 0.000 0.876 263 Q CB -0.292 28.467 28.738 0.034 0.000 0.935 263 Q HN 0.751 nan 8.270 nan 0.000 0.455 264 A N -0.003 122.886 122.820 0.114 0.000 2.251 264 A HA 0.315 4.636 4.320 0.002 0.000 0.209 264 A C 1.402 179.140 177.584 0.257 0.000 1.187 264 A CA 0.714 52.863 52.037 0.185 0.000 0.823 264 A CB -0.160 19.013 19.000 0.289 0.000 0.846 264 A HN 0.430 nan 8.150 nan 0.000 0.486 265 G N -2.593 106.316 108.800 0.182 0.000 2.141 265 G HA2 0.035 3.996 3.960 0.002 0.000 0.242 265 G HA3 0.035 3.996 3.960 0.002 0.000 0.242 265 G C 0.679 175.699 174.900 0.201 0.000 0.982 265 G CA 0.408 45.612 45.100 0.173 0.000 0.662 265 G HN 1.451 nan 8.290 nan 0.000 0.527 266 G N -0.949 107.913 108.800 0.102 0.000 3.259 266 G HA2 0.910 4.870 3.960 0.002 0.000 0.178 266 G HA3 0.910 4.870 3.960 0.002 0.000 0.178 266 G C -0.426 174.348 174.900 -0.210 0.000 1.129 266 G CA 0.608 45.586 45.100 -0.202 0.000 0.816 266 G HN 1.391 nan 8.290 nan 0.000 0.634 267 Q N -1.483 118.125 119.800 -0.320 0.000 2.687 267 Q HA 0.535 4.876 4.340 0.002 0.000 0.295 267 Q C -1.350 174.537 176.000 -0.189 0.000 0.920 267 Q CA -0.939 54.753 55.803 -0.186 0.000 0.766 267 Q CB 1.170 29.847 28.738 -0.102 0.000 1.467 267 Q HN 0.418 nan 8.270 nan 0.000 0.415 268 L N 1.573 122.729 121.223 -0.113 0.000 2.499 268 L HA 0.314 4.655 4.340 0.002 0.000 0.281 268 L C 0.502 177.370 176.870 -0.003 0.000 1.234 268 L CA 0.171 54.970 54.840 -0.068 0.000 0.839 268 L CB 0.384 42.417 42.059 -0.044 0.000 1.104 268 L HN 0.873 nan 8.230 nan 0.000 0.500 269 A N 2.479 125.317 122.820 0.031 0.000 2.580 269 A HA 0.145 4.466 4.320 0.002 0.000 0.244 269 A C 0.312 177.964 177.584 0.114 0.000 1.045 269 A CA 0.281 52.399 52.037 0.136 0.000 0.761 269 A CB -0.174 18.778 19.000 -0.079 0.000 0.962 269 A HN 0.646 nan 8.150 nan 0.000 0.512 270 S N 5.138 120.980 115.700 0.236 0.000 2.112 270 S HA 0.330 4.801 4.470 0.002 0.000 0.151 270 S C -2.752 172.009 174.600 0.269 0.000 1.723 270 S CA -0.807 57.519 58.200 0.210 0.000 1.263 270 S CB 0.743 64.049 63.200 0.176 0.000 1.194 270 S HN 0.727 nan 8.310 nan 0.000 0.419 271 P HA 0.122 nan 4.420 nan 0.000 0.262 271 P C -0.253 177.234 177.300 0.311 0.000 1.199 271 P CA -0.034 63.256 63.100 0.315 0.000 0.763 271 P CB 0.570 32.441 31.700 0.284 0.000 0.790 272 R N 1.403 121.981 120.500 0.130 0.000 2.509 272 R HA 0.224 4.565 4.340 0.002 0.000 0.300 272 R C 0.493 176.732 176.300 -0.101 0.000 0.985 272 R CA -0.066 56.106 56.100 0.120 0.000 1.092 272 R CB 0.347 30.668 30.300 0.034 0.000 1.237 272 R HN 0.631 nan 8.270 nan 0.000 0.546 273 S N -2.371 113.034 115.700 -0.492 0.000 2.611 273 S HA 0.480 4.951 4.470 0.002 0.000 0.268 273 S C 0.492 174.476 174.600 -1.026 0.000 1.156 273 S CA -0.476 57.307 58.200 -0.694 0.000 0.817 273 S CB 1.409 64.459 63.200 -0.249 0.000 1.122 273 S HN -0.040 nan 8.310 nan 0.000 0.466 274 A N 1.132 123.538 122.820 -0.690 0.000 1.933 274 A HA 0.259 4.580 4.320 0.002 0.000 0.218 274 A C 2.310 179.802 177.584 -0.154 0.000 1.175 274 A CA 2.168 54.026 52.037 -0.299 0.000 0.628 274 A CB -1.625 17.362 19.000 -0.023 0.000 0.814 274 A HN 1.629 nan 8.150 nan 0.000 0.444 275 A N -0.082 122.664 122.820 -0.123 0.000 1.877 275 A HA -0.196 4.125 4.320 0.002 0.000 0.216 275 A C 1.941 179.528 177.584 0.005 0.000 1.186 275 A CA 1.675 53.687 52.037 -0.041 0.000 0.620 275 A CB -0.562 18.419 19.000 -0.032 0.000 0.822 275 A HN 0.640 nan 8.150 nan 0.000 0.443 276 E N -0.700 119.500 120.200 -0.001 0.000 2.106 276 E HA -0.204 4.147 4.350 0.002 0.000 0.192 276 E C 1.961 178.657 176.600 0.160 0.000 0.984 276 E CA 1.156 57.666 56.400 0.184 0.000 0.806 276 E CB -0.247 29.572 29.700 0.199 0.000 0.750 276 E HN 0.683 nan 8.360 nan 0.000 0.458 277 N N 0.791 119.506 118.700 0.024 0.000 2.120 277 N HA -0.151 4.590 4.740 0.002 0.000 0.188 277 N C 1.666 177.199 175.510 0.038 0.000 1.024 277 N CA 1.464 54.559 53.050 0.074 0.000 0.852 277 N CB -0.057 38.543 38.487 0.187 0.000 1.003 277 N HN 0.140 nan 8.380 nan 0.000 0.424 278 A N 0.038 122.879 122.820 0.035 0.000 1.930 278 A HA 0.120 4.441 4.320 0.002 0.000 0.217 278 A C 2.276 179.876 177.584 0.027 0.000 1.175 278 A CA 1.611 53.667 52.037 0.032 0.000 0.627 278 A CB -1.026 17.992 19.000 0.030 0.000 0.815 278 A HN 0.412 nan 8.150 nan 0.000 0.443 279 A N -0.391 122.465 122.820 0.060 0.000 1.898 279 A HA -0.011 4.310 4.320 0.002 0.000 0.216 279 A C 2.112 179.699 177.584 0.004 0.000 1.181 279 A CA 1.686 53.784 52.037 0.102 0.000 0.620 279 A CB -0.575 18.576 19.000 0.252 0.000 0.819 279 A HN 0.684 nan 8.150 nan 0.000 0.442 280 L N -0.065 121.033 121.223 -0.208 0.000 2.056 280 L HA -0.175 4.166 4.340 0.002 0.000 0.207 280 L C 2.492 179.233 176.870 -0.215 0.000 1.078 280 L CA 2.623 57.169 54.840 -0.489 0.000 0.749 280 L CB -0.774 40.806 42.059 -0.799 0.000 0.901 280 L HN 0.612 nan 8.230 nan 0.000 0.433 281 Q N -0.925 118.811 119.800 -0.107 0.000 2.135 281 Q HA -0.277 4.064 4.340 0.002 0.000 0.204 281 Q C 2.099 178.084 176.000 -0.024 0.000 0.981 281 Q CA 1.995 57.775 55.803 -0.038 0.000 0.856 281 Q CB -0.136 28.611 28.738 0.014 0.000 0.902 281 Q HN 0.699 nan 8.270 nan 0.000 0.425 282 Q N 0.028 119.818 119.800 -0.016 0.000 2.096 282 Q HA -0.167 4.174 4.340 0.002 0.000 0.204 282 Q C 2.239 178.234 176.000 -0.008 0.000 0.982 282 Q CA 1.421 57.225 55.803 0.002 0.000 0.850 282 Q CB -0.086 28.665 28.738 0.021 0.000 0.901 282 Q HN 0.452 nan 8.270 nan 0.000 0.422 283 L N -0.166 121.039 121.223 -0.030 0.000 2.093 283 L HA -0.150 4.191 4.340 0.002 0.000 0.208 283 L C 2.348 179.191 176.870 -0.046 0.000 1.085 283 L CA 0.576 55.394 54.840 -0.037 0.000 0.755 283 L CB -0.338 41.690 42.059 -0.052 0.000 0.904 283 L HN 0.085 nan 8.230 nan 0.000 0.435 284 V N -0.712 119.168 119.914 -0.056 0.000 2.343 284 V HA -0.241 3.880 4.120 0.002 0.000 0.247 284 V C 2.413 178.498 176.094 -0.014 0.000 1.051 284 V CA 1.456 63.731 62.300 -0.042 0.000 1.036 284 V CB -0.191 31.608 31.823 -0.041 0.000 0.654 284 V HN 0.187 nan 8.190 nan 0.000 0.451 285 V N 0.267 120.178 119.914 -0.004 0.000 2.343 285 V HA -0.244 3.877 4.120 0.002 0.000 0.247 285 V C 2.698 178.793 176.094 0.002 0.000 1.051 285 V CA 1.978 64.282 62.300 0.007 0.000 1.036 285 V CB -1.088 30.742 31.823 0.012 0.000 0.654 285 V HN 0.559 nan 8.190 nan 0.000 0.451 286 A N -0.282 122.536 122.820 -0.003 0.000 1.902 286 A HA -0.178 4.143 4.320 0.002 0.000 0.217 286 A C 2.145 179.721 177.584 -0.012 0.000 1.181 286 A CA 1.584 53.618 52.037 -0.005 0.000 0.623 286 A CB -0.301 18.693 19.000 -0.010 0.000 0.818 286 A HN 0.428 nan 8.150 nan 0.000 0.443 287 K N -0.961 119.428 120.400 -0.019 0.000 2.426 287 K HA 0.026 4.347 4.320 0.002 0.000 0.193 287 K C 0.393 176.987 176.600 -0.010 0.000 1.028 287 K CA 0.478 56.754 56.287 -0.020 0.000 1.047 287 K CB -0.530 31.950 32.500 -0.033 0.000 0.821 287 K HN 0.536 nan 8.250 nan 0.000 0.513 288 N N 2.160 120.857 118.700 -0.005 0.000 2.727 288 N HA -0.175 4.566 4.740 0.002 0.000 0.249 288 N C -1.422 174.090 175.510 0.003 0.000 1.048 288 N CA 0.619 53.670 53.050 0.003 0.000 0.714 288 N CB -0.488 38.002 38.487 0.004 0.000 0.959 288 N HN 0.102 nan 8.380 nan 0.000 0.544 289 E N -0.522 119.676 120.200 -0.004 0.000 2.274 289 E HA 0.488 4.839 4.350 0.002 0.000 0.269 289 E C -0.339 176.246 176.600 -0.025 0.000 0.891 289 E CA -0.390 56.003 56.400 -0.011 0.000 0.784 289 E CB 1.330 31.018 29.700 -0.020 0.000 1.225 289 E HN 0.386 nan 8.360 nan 0.000 0.412 290 A N 2.169 124.984 122.820 -0.009 0.000 2.520 290 A HA 0.509 4.830 4.320 0.002 0.000 0.235 290 A C 0.126 177.622 177.584 -0.147 0.000 1.065 290 A CA 0.497 52.511 52.037 -0.038 0.000 0.764 290 A CB 0.314 19.330 19.000 0.025 0.000 1.002 290 A HN 0.592 nan 8.150 nan 0.000 0.502 291 A N 1.088 123.796 122.820 -0.185 0.000 2.350 291 A HA 0.781 5.102 4.320 0.002 0.000 0.318 291 A C -0.734 176.720 177.584 -0.217 0.000 1.132 291 A CA -0.550 51.370 52.037 -0.196 0.000 0.811 291 A CB 0.568 19.483 19.000 -0.143 0.000 1.313 291 A HN 0.657 nan 8.150 nan 0.000 0.454 292 F N 0.481 120.383 119.950 -0.080 0.000 2.375 292 F HA 0.523 5.052 4.527 0.003 0.000 0.333 292 F C 0.530 176.268 175.800 -0.103 0.000 1.104 292 F CA -0.349 57.622 58.000 -0.047 0.000 1.149 292 F CB 0.979 40.035 39.000 0.092 0.000 1.190 292 F HN 0.357 nan 8.300 nan 0.000 0.533 293 L N 1.272 122.564 121.223 0.114 0.000 2.376 293 L HA 0.339 4.680 4.340 0.002 0.000 0.267 293 L C 1.214 178.153 176.870 0.114 0.000 1.035 293 L CA -0.437 54.363 54.840 -0.067 0.000 0.800 293 L CB 1.376 43.198 42.059 -0.395 0.000 1.290 293 L HN 0.685 nan 8.230 nan 0.000 0.462 294 S N -0.830 114.927 115.700 0.095 0.000 2.501 294 S HA 0.101 4.572 4.470 0.002 0.000 0.220 294 S C 0.545 175.281 174.600 0.227 0.000 0.997 294 S CA -0.136 58.187 58.200 0.204 0.000 0.919 294 S CB -0.093 63.194 63.200 0.145 0.000 0.778 294 S HN 0.418 nan 8.310 nan 0.000 0.523 295 M N 2.947 122.609 119.600 0.103 0.000 2.235 295 M HA 0.483 4.964 4.480 0.002 0.000 0.351 295 M C 0.357 176.725 176.300 0.114 0.000 1.178 295 M CA 0.255 55.604 55.300 0.082 0.000 1.143 295 M CB 1.245 33.842 32.600 -0.006 0.000 1.530 295 M HN 0.382 nan 8.290 nan 0.000 0.461 296 T N -2.609 111.983 114.554 0.063 0.000 2.816 296 T HA 0.636 4.987 4.350 0.002 0.000 0.299 296 T C -0.963 173.499 174.700 -0.395 0.000 1.230 296 T CA -0.908 61.124 62.100 -0.115 0.000 1.007 296 T CB 1.623 70.305 68.868 -0.311 0.000 1.289 296 T HN 0.751 nan 8.240 nan 0.000 0.508 297 D N -0.235 119.710 120.400 -0.758 0.000 2.804 297 D HA 0.245 4.886 4.640 0.002 0.000 0.308 297 D C 0.809 176.857 176.300 -0.419 0.000 1.371 297 D CA -0.493 53.053 54.000 -0.757 0.000 0.823 297 D CB 0.053 40.060 40.800 -1.322 0.000 1.126 297 D HN 0.343 nan 8.370 nan 0.000 0.467 298 S N 0.385 115.906 115.700 -0.299 0.000 2.423 298 S HA -0.129 4.342 4.470 0.002 0.000 0.231 298 S C 1.652 176.168 174.600 -0.141 0.000 1.014 298 S CA 0.835 58.916 58.200 -0.197 0.000 0.965 298 S CB 0.228 63.331 63.200 -0.162 0.000 0.785 298 S HN 0.424 nan 8.310 nan 0.000 0.495 299 K N 0.653 120.974 120.400 -0.132 0.000 2.021 299 K HA 0.020 4.341 4.320 0.002 0.000 0.205 299 K C -0.321 176.223 176.600 -0.093 0.000 1.047 299 K CA 0.992 57.226 56.287 -0.089 0.000 0.943 299 K CB 0.231 32.692 32.500 -0.065 0.000 0.725 299 K HN 0.145 nan 8.250 nan 0.000 0.439 300 T N 1.598 116.080 114.554 -0.120 0.000 2.930 300 T HA 0.088 4.439 4.350 0.002 0.000 0.313 300 T C -1.554 173.054 174.700 -0.153 0.000 1.019 300 T CA -0.642 61.393 62.100 -0.108 0.000 1.004 300 T CB 1.551 70.375 68.868 -0.074 0.000 0.987 300 T HN 0.131 nan 8.240 nan 0.000 0.456 301 E N 1.955 122.070 120.200 -0.141 0.000 2.652 301 E HA 0.283 4.634 4.350 0.002 0.000 0.255 301 E C 1.398 177.917 176.600 -0.134 0.000 0.952 301 E CA 1.764 58.069 56.400 -0.158 0.000 0.947 301 E CB -0.386 29.252 29.700 -0.104 0.000 0.912 301 E HN 0.930 nan 8.360 nan 0.000 0.489 302 G N 4.418 113.119 108.800 -0.166 0.000 2.213 302 G HA2 -0.276 3.685 3.960 0.002 0.000 0.236 302 G HA3 -0.276 3.685 3.960 0.002 0.000 0.236 302 G C -0.088 174.807 174.900 -0.009 0.000 0.991 302 G CA 0.295 45.361 45.100 -0.055 0.000 0.629 302 G HN 0.492 nan 8.290 nan 0.000 0.517 303 K N 0.647 120.981 120.400 -0.109 0.000 2.473 303 K HA 0.521 4.842 4.320 0.002 0.000 0.246 303 K C -0.818 175.722 176.600 -0.100 0.000 1.011 303 K CA -0.641 55.630 56.287 -0.027 0.000 0.984 303 K CB 0.678 33.159 32.500 -0.032 0.000 1.250 303 K HN 0.094 nan 8.250 nan 0.000 0.454 304 F N 1.773 121.742 119.950 0.032 0.000 2.456 304 F HA 0.127 4.655 4.527 0.002 0.000 0.358 304 F C 1.372 177.136 175.800 -0.059 0.000 1.095 304 F CA 0.188 58.203 58.000 0.024 0.000 1.216 304 F CB 1.070 40.164 39.000 0.156 0.000 1.125 304 F HN 0.396 nan 8.300 nan 0.000 0.549 305 T N -0.080 114.484 114.554 0.016 0.000 2.883 305 T HA 0.575 4.926 4.350 0.002 0.000 0.296 305 T C -0.864 173.767 174.700 -0.116 0.000 1.117 305 T CA -0.900 61.150 62.100 -0.084 0.000 1.006 305 T CB 1.032 69.895 68.868 -0.007 0.000 1.191 305 T HN 0.235 nan 8.240 nan 0.000 0.508 306 Y N 0.908 121.272 120.300 0.106 0.000 2.281 306 Y HA 0.347 4.897 4.550 0.001 0.000 0.337 306 Y C -1.331 174.610 175.900 0.068 0.000 1.304 306 Y CA -1.876 56.276 58.100 0.086 0.000 1.465 306 Y CB -0.047 38.458 38.460 0.075 0.000 1.350 306 Y HN 0.448 nan 8.280 nan 0.000 0.575 307 P HA -0.161 nan 4.420 nan 0.000 0.220 307 P C 1.050 178.418 177.300 0.113 0.000 1.144 307 P CA 2.132 65.316 63.100 0.140 0.000 0.800 307 P CB -0.074 31.690 31.700 0.107 0.000 0.772 308 T N -5.998 108.639 114.554 0.139 0.000 3.129 308 T HA 0.297 4.648 4.350 0.002 0.000 0.251 308 T C 1.597 176.358 174.700 0.100 0.000 1.117 308 T CA 0.553 62.713 62.100 0.101 0.000 1.034 308 T CB -0.677 68.244 68.868 0.088 0.000 0.968 308 T HN 0.225 nan 8.240 nan 0.000 0.526 309 G N 1.321 110.190 108.800 0.116 0.000 2.195 309 G HA2 -0.269 3.692 3.960 0.002 0.000 0.246 309 G HA3 -0.269 3.692 3.960 0.002 0.000 0.246 309 G C -0.131 174.833 174.900 0.106 0.000 0.984 309 G CA 0.164 45.315 45.100 0.084 0.000 0.633 309 G HN 0.904 nan 8.290 nan 0.000 0.525 310 E N 1.288 121.595 120.200 0.178 0.000 2.373 310 E HA 0.522 4.872 4.350 0.002 0.000 0.267 310 E C 0.507 177.236 176.600 0.215 0.000 1.032 310 E CA 0.003 56.535 56.400 0.220 0.000 0.889 310 E CB 0.407 30.280 29.700 0.289 0.000 0.984 310 E HN 0.191 nan 8.360 nan 0.000 0.425 311 S N 3.109 118.902 115.700 0.154 0.000 2.593 311 S HA 0.157 4.628 4.470 0.002 0.000 0.269 311 S C 0.284 174.950 174.600 0.111 0.000 1.334 311 S CA -0.657 57.598 58.200 0.091 0.000 1.015 311 S CB 0.399 63.658 63.200 0.097 0.000 0.912 311 S HN 0.423 nan 8.310 nan 0.000 0.541 312 L N 2.106 123.319 121.223 -0.017 0.000 2.485 312 L HA 0.066 4.407 4.340 0.002 0.000 0.275 312 L C 1.296 178.314 176.870 0.245 0.000 1.207 312 L CA -0.271 54.581 54.840 0.019 0.000 0.855 312 L CB 0.119 42.201 42.059 0.038 0.000 1.114 312 L HN 0.642 nan 8.230 nan 0.000 0.485 313 V N 0.316 120.472 119.914 0.404 0.000 3.578 313 V HA 0.249 4.370 4.120 0.002 0.000 0.290 313 V C -0.237 176.038 176.094 0.302 0.000 1.376 313 V CA -0.086 62.392 62.300 0.297 0.000 1.083 313 V CB -0.444 31.540 31.823 0.268 0.000 0.911 313 V HN 0.713 nan 8.190 nan 0.000 0.433 314 Y N 0.597 120.993 120.300 0.159 0.000 2.565 314 Y HA 0.666 5.217 4.550 0.001 0.000 0.330 314 Y C -0.933 174.921 175.900 -0.077 0.000 1.150 314 Y CA -0.024 58.101 58.100 0.042 0.000 1.055 314 Y CB 1.779 40.286 38.460 0.078 0.000 1.337 314 Y HN 0.255 nan 8.280 nan 0.000 0.457 315 S N 3.196 118.132 115.700 -1.272 0.000 2.547 315 S HA 0.467 4.938 4.470 0.002 0.000 0.270 315 S C -1.759 171.616 174.600 -2.042 0.000 1.150 315 S CA -0.906 56.275 58.200 -1.699 0.000 0.850 315 S CB 1.803 64.439 63.200 -0.940 0.000 1.118 315 S HN 0.704 nan 8.310 nan 0.000 0.461 316 N N 0.581 117.746 118.700 -2.558 0.000 2.646 316 N HA 0.323 5.064 4.740 0.002 0.000 0.303 316 N C -1.631 173.247 175.510 -1.054 0.000 1.921 316 N CA -0.541 51.592 53.050 -1.527 0.000 0.872 316 N CB 0.097 37.853 38.487 -1.218 0.000 1.327 316 N HN 0.725 nan 8.380 nan 0.000 0.492 317 W N 1.600 122.538 121.300 -0.604 0.000 2.223 317 W HA 0.376 5.036 4.660 0.001 0.000 0.334 317 W C 1.130 177.566 176.519 -0.138 0.000 1.334 317 W CA -0.755 56.442 57.345 -0.246 0.000 1.246 317 W CB 0.503 29.851 29.460 -0.187 0.000 1.184 317 W HN 0.179 nan 8.180 nan 0.000 0.563 318 A N 4.862 127.843 122.820 0.268 0.000 2.366 318 A HA 0.376 4.697 4.320 0.002 0.000 0.249 318 A C -2.197 175.472 177.584 0.142 0.000 1.084 318 A CA -1.337 50.815 52.037 0.192 0.000 0.794 318 A CB -0.451 18.718 19.000 0.281 0.000 1.034 318 A HN 0.417 nan 8.150 nan 0.000 0.491 319 P HA 0.229 nan 4.420 nan 0.000 0.262 319 P C 0.969 178.287 177.300 0.031 0.000 1.182 319 P CA 2.017 65.142 63.100 0.043 0.000 0.761 319 P CB 0.508 32.224 31.700 0.027 0.000 0.795 320 G N 1.326 110.123 108.800 -0.005 0.000 2.199 320 G HA2 -0.189 3.772 3.960 0.002 0.000 0.254 320 G HA3 -0.189 3.772 3.960 0.002 0.000 0.254 320 G C 0.074 174.931 174.900 -0.073 0.000 0.982 320 G CA -0.244 44.837 45.100 -0.032 0.000 0.632 320 G HN 0.520 nan 8.290 nan 0.000 0.529 321 E N 1.277 121.429 120.200 -0.080 0.000 2.222 321 E HA 0.499 4.850 4.350 0.002 0.000 0.272 321 E C -2.350 173.858 176.600 -0.654 0.000 0.982 321 E CA -1.892 54.384 56.400 -0.206 0.000 0.842 321 E CB 1.864 31.587 29.700 0.039 0.000 1.144 321 E HN 0.266 nan 8.360 nan 0.000 0.397 322 P HA 0.133 nan 4.420 nan 0.000 0.278 322 P C -0.043 177.075 177.300 -0.304 0.000 1.238 322 P CA -0.229 62.440 63.100 -0.717 0.000 0.794 322 P CB 0.711 31.846 31.700 -0.940 0.000 0.955 323 N N 0.276 118.892 118.700 -0.141 0.000 2.160 323 N HA -0.008 4.733 4.740 0.002 0.000 0.226 323 N C 0.004 175.496 175.510 -0.029 0.000 1.256 323 N CA -0.206 52.800 53.050 -0.074 0.000 0.890 323 N CB -0.774 37.686 38.487 -0.046 0.000 1.116 323 N HN 0.251 nan 8.380 nan 0.000 0.517 324 D N 0.974 121.371 120.400 -0.004 0.000 2.704 324 D HA -0.236 4.405 4.640 0.002 0.000 0.232 324 D C -0.903 175.403 176.300 0.011 0.000 1.183 324 D CA 0.702 54.711 54.000 0.015 0.000 0.647 324 D CB -1.177 39.621 40.800 -0.004 0.000 1.013 324 D HN 0.403 nan 8.370 nan 0.000 0.415 325 D N -0.211 120.202 120.400 0.021 0.000 2.533 325 D HA 0.327 4.968 4.640 0.002 0.000 0.236 325 D C 1.708 178.020 176.300 0.020 0.000 1.137 325 D CA 1.820 55.833 54.000 0.021 0.000 0.867 325 D CB 0.117 40.938 40.800 0.035 0.000 1.170 325 D HN 0.546 nan 8.370 nan 0.000 0.474 326 G N 2.586 111.393 108.800 0.013 0.000 2.166 326 G HA2 -0.223 3.738 3.960 0.002 0.000 0.260 326 G HA3 -0.223 3.738 3.960 0.002 0.000 0.260 326 G C 1.064 175.967 174.900 0.005 0.000 0.986 326 G CA 0.631 45.738 45.100 0.011 0.000 0.683 326 G HN 1.577 nan 8.290 nan 0.000 0.527 327 G N -1.289 107.512 108.800 0.001 0.000 2.179 327 G HA2 0.078 4.039 3.960 0.002 0.000 0.257 327 G HA3 0.078 4.039 3.960 0.002 0.000 0.257 327 G C 0.668 175.564 174.900 -0.008 0.000 1.010 327 G CA 1.588 46.684 45.100 -0.007 0.000 0.736 327 G HN 2.432 nan 8.290 nan 0.000 0.513 328 S N -1.384 114.317 115.700 0.002 0.000 2.701 328 S HA 0.499 4.970 4.470 0.002 0.000 0.228 328 S C -0.438 174.169 174.600 0.013 0.000 0.948 328 S CA -0.391 57.809 58.200 -0.000 0.000 1.129 328 S CB 0.607 63.810 63.200 0.005 0.000 1.352 328 S HN 0.409 nan 8.310 nan 0.000 0.446 329 E N 1.079 121.292 120.200 0.022 0.000 2.207 329 E HA 0.314 4.665 4.350 0.002 0.000 0.250 329 E C -0.954 175.683 176.600 0.061 0.000 0.890 329 E CA -0.456 55.978 56.400 0.057 0.000 0.749 329 E CB 1.140 30.893 29.700 0.088 0.000 1.193 329 E HN 0.191 nan 8.360 nan 0.000 0.423 330 D N 0.900 121.298 120.400 -0.005 0.000 2.433 330 D HA 0.097 4.738 4.640 0.002 0.000 0.211 330 D C 0.056 176.320 176.300 -0.061 0.000 1.114 330 D CA 0.117 54.063 54.000 -0.090 0.000 0.837 330 D CB 0.408 41.090 40.800 -0.197 0.000 0.984 330 D HN 0.247 nan 8.370 nan 0.000 0.505 331 c N 0.027 118.615 118.600 -0.021 0.000 2.423 331 c HA 0.738 5.309 4.570 0.002 0.000 0.378 331 c C 0.072 174.276 174.090 0.189 0.000 1.244 331 c CA -0.668 55.604 56.329 -0.095 0.000 1.978 331 c CB 2.088 44.369 42.510 -0.381 0.000 2.252 331 c HN -0.083 nan 8.230 nan 0.000 0.526 332 V N 1.563 121.574 119.914 0.162 0.000 2.588 332 V HA 0.483 4.604 4.120 0.002 0.000 0.304 332 V C -0.440 175.672 176.094 0.030 0.000 1.042 332 V CA -0.435 61.909 62.300 0.074 0.000 0.877 332 V CB 1.639 33.359 31.823 -0.171 0.000 0.996 332 V HN 0.987 nan 8.190 nan 0.000 0.425 333 E N 4.742 124.863 120.200 -0.131 0.000 2.227 333 E HA 0.744 5.095 4.350 0.002 0.000 0.268 333 E C -1.156 175.136 176.600 -0.512 0.000 0.907 333 E CA -0.801 55.412 56.400 -0.311 0.000 0.786 333 E CB 3.136 32.623 29.700 -0.355 0.000 1.191 333 E HN 0.643 nan 8.360 nan 0.000 0.411 334 I N 3.222 123.519 120.570 -0.456 0.000 2.378 334 I HA 0.360 4.530 4.170 0.002 0.000 0.291 334 I C -1.209 174.757 176.117 -0.253 0.000 0.992 334 I CA -0.956 60.124 61.300 -0.367 0.000 1.154 334 I CB 0.531 38.372 38.000 -0.265 0.000 1.315 334 I HN 0.527 nan 8.210 nan 0.000 0.448 335 F N 3.631 123.603 119.950 0.036 0.000 2.368 335 F HA 0.240 4.768 4.527 0.002 0.000 0.308 335 F C 2.105 177.910 175.800 0.008 0.000 1.198 335 F CA -0.470 57.538 58.000 0.014 0.000 1.130 335 F CB 0.362 39.382 39.000 0.033 0.000 1.300 335 F HN 0.566 nan 8.300 nan 0.000 0.537 336 T N -2.470 112.224 114.554 0.233 0.000 3.007 336 T HA -0.167 4.184 4.350 0.002 0.000 0.270 336 T C 1.018 175.780 174.700 0.105 0.000 1.107 336 T CA 1.180 63.347 62.100 0.112 0.000 1.118 336 T CB -0.667 68.240 68.868 0.064 0.000 0.889 336 T HN 0.568 nan 8.240 nan 0.000 0.506 337 N N 1.206 119.996 118.700 0.149 0.000 2.322 337 N HA 0.222 4.963 4.740 0.002 0.000 0.194 337 N C 1.543 177.129 175.510 0.127 0.000 1.126 337 N CA 0.519 53.637 53.050 0.113 0.000 0.845 337 N CB -0.377 38.167 38.487 0.096 0.000 0.976 337 N HN 0.578 nan 8.380 nan 0.000 0.475 338 G N -0.190 108.702 108.800 0.152 0.000 2.205 338 G HA2 -0.295 3.665 3.960 0.002 0.000 0.261 338 G HA3 -0.295 3.665 3.960 0.002 0.000 0.261 338 G C -0.010 175.005 174.900 0.192 0.000 0.980 338 G CA 0.348 45.536 45.100 0.147 0.000 0.632 338 G HN 0.382 nan 8.290 nan 0.000 0.533 339 K N -0.309 120.222 120.400 0.217 0.000 2.126 339 K HA 0.446 4.767 4.320 0.002 0.000 0.257 339 K C 0.055 176.814 176.600 0.265 0.000 1.007 339 K CA -0.403 55.998 56.287 0.190 0.000 0.928 339 K CB 0.593 33.240 32.500 0.245 0.000 1.013 339 K HN 0.224 nan 8.250 nan 0.000 0.473 340 W N 0.430 121.641 121.300 -0.149 0.000 2.509 340 W HA 0.366 5.028 4.660 0.003 0.000 0.351 340 W C 0.279 176.774 176.519 -0.041 0.000 1.107 340 W CA -0.794 56.379 57.345 -0.287 0.000 1.264 340 W CB 0.139 29.257 29.460 -0.569 0.000 1.312 340 W HN 0.524 nan 8.180 nan 0.000 0.608 341 N N 1.387 120.161 118.700 0.123 0.000 2.369 341 N HA 0.130 4.871 4.740 0.002 0.000 0.287 341 N C -1.463 174.180 175.510 0.222 0.000 1.067 341 N CA -0.448 52.732 53.050 0.216 0.000 0.888 341 N CB 1.240 39.791 38.487 0.107 0.000 1.616 341 N HN 0.341 nan 8.380 nan 0.000 0.482 342 D N 1.601 122.152 120.400 0.250 0.000 2.345 342 D HA 0.375 5.016 4.640 0.002 0.000 0.247 342 D C -0.204 176.197 176.300 0.167 0.000 1.108 342 D CA 0.017 54.148 54.000 0.218 0.000 0.894 342 D CB 1.440 42.360 40.800 0.199 0.000 1.203 342 D HN 0.478 nan 8.370 nan 0.000 0.430 343 R N 0.176 120.784 120.500 0.180 0.000 2.764 343 R HA 0.625 4.966 4.340 0.002 0.000 0.270 343 R C -1.370 175.032 176.300 0.170 0.000 1.014 343 R CA -0.720 55.477 56.100 0.163 0.000 0.904 343 R CB 1.673 32.066 30.300 0.155 0.000 1.236 343 R HN 0.563 nan 8.270 nan 0.000 0.466 344 A N 1.237 124.143 122.820 0.144 0.000 2.548 344 A HA 0.095 4.416 4.320 0.002 0.000 0.247 344 A C 0.935 178.625 177.584 0.177 0.000 1.067 344 A CA -0.002 52.106 52.037 0.119 0.000 0.757 344 A CB -0.378 18.682 19.000 0.100 0.000 0.996 344 A HN 0.941 nan 8.150 nan 0.000 0.504 345 c N 2.383 121.020 118.600 0.062 0.000 2.419 345 c HA -0.036 4.535 4.570 0.002 0.000 0.283 345 c C 2.554 176.722 174.090 0.131 0.000 1.373 345 c CA 1.005 57.325 56.329 -0.016 0.000 1.781 345 c CB -1.415 40.983 42.510 -0.187 0.000 1.886 345 c HN 0.998 nan 8.230 nan 0.000 0.520 346 G N 0.141 109.025 108.800 0.141 0.000 2.650 346 G HA2 -0.025 3.935 3.960 0.002 0.000 0.214 346 G HA3 -0.025 3.935 3.960 0.002 0.000 0.214 346 G C 0.622 175.645 174.900 0.205 0.000 1.136 346 G CA 0.237 45.425 45.100 0.148 0.000 0.789 346 G HN 0.471 nan 8.290 nan 0.000 0.536 347 E N 0.606 120.971 120.200 0.275 0.000 2.408 347 E HA 0.215 4.566 4.350 0.002 0.000 0.259 347 E C -0.111 176.675 176.600 0.310 0.000 1.110 347 E CA 0.174 56.715 56.400 0.236 0.000 0.929 347 E CB 0.788 30.595 29.700 0.177 0.000 0.971 347 E HN 0.184 nan 8.360 nan 0.000 0.438 348 K N 2.346 122.840 120.400 0.157 0.000 2.240 348 K HA 0.368 4.689 4.320 0.002 0.000 0.271 348 K C 0.099 176.678 176.600 -0.035 0.000 1.018 348 K CA -0.621 55.754 56.287 0.147 0.000 0.874 348 K CB 1.204 33.770 32.500 0.111 0.000 1.098 348 K HN 0.107 nan 8.250 nan 0.000 0.458 349 R N 1.690 122.119 120.500 -0.117 0.000 2.837 349 R HA 0.336 4.677 4.340 0.002 0.000 0.271 349 R C -0.742 175.502 176.300 -0.094 0.000 0.993 349 R CA -1.378 54.525 56.100 -0.329 0.000 0.931 349 R CB 1.026 30.686 30.300 -1.067 0.000 1.206 349 R HN 0.448 nan 8.270 nan 0.000 0.474 350 L N 1.469 122.630 121.223 -0.105 0.000 2.578 350 L HA 0.014 4.355 4.340 0.002 0.000 0.279 350 L C -0.534 176.306 176.870 -0.051 0.000 1.227 350 L CA 0.437 55.239 54.840 -0.064 0.000 0.900 350 L CB 0.476 42.485 42.059 -0.082 0.000 1.144 350 L HN 0.267 nan 8.230 nan 0.000 0.496 351 V N 6.593 126.454 119.914 -0.089 0.000 2.408 351 V HA 0.334 4.455 4.120 0.002 0.000 0.267 351 V C -0.070 175.948 176.094 -0.127 0.000 1.047 351 V CA -0.362 61.882 62.300 -0.093 0.000 0.937 351 V CB 1.064 32.781 31.823 -0.176 0.000 0.999 351 V HN 0.557 nan 8.190 nan 0.000 0.472 352 V N 4.850 124.723 119.914 -0.069 0.000 2.525 352 V HA 0.434 4.555 4.120 0.002 0.000 0.299 352 V C -0.164 175.915 176.094 -0.025 0.000 1.034 352 V CA -0.487 61.782 62.300 -0.051 0.000 0.863 352 V CB 1.772 33.546 31.823 -0.082 0.000 0.999 352 V HN 0.960 nan 8.190 nan 0.000 0.423 353 c N 3.585 122.176 118.600 -0.015 0.000 2.486 353 c HA 0.802 5.373 4.570 0.002 0.000 0.348 353 c C 0.123 174.106 174.090 -0.179 0.000 1.203 353 c CA -0.763 55.467 56.329 -0.165 0.000 1.911 353 c CB 1.366 43.676 42.510 -0.333 0.000 2.340 353 c HN 1.014 nan 8.230 nan 0.000 0.511 354 E N 0.471 120.428 120.200 -0.404 0.000 2.238 354 E HA 0.791 5.142 4.350 0.002 0.000 0.267 354 E C -1.676 174.501 176.600 -0.704 0.000 0.887 354 E CA -0.324 55.857 56.400 -0.365 0.000 0.769 354 E CB 1.364 30.932 29.700 -0.220 0.000 1.187 354 E HN 0.515 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.887 119.950 -0.105 0.000 2.286 355 F HA 0.000 4.527 4.527 0.000 0.000 0.279 355 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 355 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574