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 2ggx_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 -0.001 0.000 1.274 205 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 205 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 206 S N 0.851 116.549 115.700 -0.002 0.000 2.419 206 S HA -0.047 4.422 4.470 -0.003 0.000 0.233 206 S C 1.803 176.402 174.600 -0.002 0.000 1.016 206 S CA 1.368 59.566 58.200 -0.002 0.000 0.974 206 S CB -0.722 62.477 63.200 -0.003 0.000 0.786 206 S HN 0.468 nan 8.310 nan 0.000 0.492 207 L N 0.948 122.170 121.223 -0.002 0.000 2.083 207 L HA -0.037 4.301 4.340 -0.003 0.000 0.209 207 L C 3.117 179.986 176.870 -0.001 0.000 1.083 207 L CA 1.662 56.501 54.840 -0.002 0.000 0.752 207 L CB -0.481 41.577 42.059 -0.002 0.000 0.899 207 L HN 0.370 nan 8.230 nan 0.000 0.433 208 R N -0.256 120.243 120.500 -0.001 0.000 2.081 208 R HA -0.169 4.169 4.340 -0.003 0.000 0.235 208 R C 2.344 178.644 176.300 -0.000 0.000 1.131 208 R CA 1.209 57.309 56.100 -0.000 0.000 0.960 208 R CB 0.034 30.334 30.300 0.000 0.000 0.856 208 R HN 0.311 nan 8.270 nan 0.000 0.436 209 Q N 0.076 119.875 119.800 -0.001 0.000 2.230 209 Q HA -0.166 4.173 4.340 -0.003 0.000 0.202 209 Q C 1.882 177.881 176.000 -0.002 0.000 0.963 209 Q CA 1.160 56.962 55.803 -0.001 0.000 0.866 209 Q CB -0.036 28.701 28.738 -0.002 0.000 0.931 209 Q HN 0.343 nan 8.270 nan 0.000 0.452 210 Q N 0.211 120.010 119.800 -0.002 0.000 2.119 210 Q HA -0.068 4.270 4.340 -0.003 0.000 0.201 210 Q C 1.984 177.983 176.000 -0.002 0.000 0.972 210 Q CA 0.983 56.785 55.803 -0.003 0.000 0.847 210 Q CB 0.056 28.792 28.738 -0.003 0.000 0.903 210 Q HN 0.183 nan 8.270 nan 0.000 0.433 211 V N 0.053 119.967 119.914 -0.000 0.000 2.548 211 V HA -0.165 3.953 4.120 -0.003 0.000 0.249 211 V C 1.970 178.065 176.094 0.003 0.000 1.055 211 V CA 1.789 64.090 62.300 0.001 0.000 1.065 211 V CB -0.436 31.388 31.823 0.002 0.000 0.681 211 V HN 0.354 nan 8.190 nan 0.000 0.462 212 E N 0.275 120.476 120.200 0.002 0.000 2.110 212 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 212 E C 2.267 178.869 176.600 0.003 0.000 0.988 212 E CA 1.312 57.714 56.400 0.003 0.000 0.804 212 E CB -0.273 29.428 29.700 0.002 0.000 0.745 212 E HN 0.599 nan 8.360 nan 0.000 0.458 213 A N 0.179 123.000 122.820 0.001 0.000 1.873 213 A HA -0.159 4.159 4.320 -0.003 0.000 0.215 213 A C 1.961 179.546 177.584 0.001 0.000 1.186 213 A CA 1.033 53.069 52.037 -0.002 0.000 0.616 213 A CB -0.529 18.468 19.000 -0.005 0.000 0.823 213 A HN 0.176 nan 8.150 nan 0.000 0.442 214 L N 0.029 121.253 121.223 0.002 0.000 2.012 214 L HA -0.245 4.093 4.340 -0.003 0.000 0.210 214 L C 2.681 179.558 176.870 0.013 0.000 1.073 214 L CA 2.130 56.973 54.840 0.005 0.000 0.748 214 L CB -1.200 40.861 42.059 0.003 0.000 0.891 214 L HN 0.471 nan 8.230 nan 0.000 0.431 215 Q N -0.823 118.985 119.800 0.013 0.000 2.112 215 Q HA -0.213 4.125 4.340 -0.003 0.000 0.206 215 Q C 2.231 178.248 176.000 0.027 0.000 0.987 215 Q CA 1.602 57.416 55.803 0.018 0.000 0.858 215 Q CB -0.637 28.110 28.738 0.015 0.000 0.905 215 Q HN 0.658 nan 8.270 nan 0.000 0.420 216 G N 0.259 109.073 108.800 0.024 0.000 2.408 216 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.217 216 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.217 216 G C 1.212 176.143 174.900 0.053 0.000 1.150 216 G CA 0.386 45.507 45.100 0.034 0.000 0.776 216 G HN 0.279 nan 8.290 nan 0.000 0.542 217 Q N -0.335 119.487 119.800 0.037 0.000 2.123 217 Q HA 0.003 4.341 4.340 -0.003 0.000 0.199 217 Q C 2.797 178.850 176.000 0.087 0.000 0.966 217 Q CA 0.911 56.742 55.803 0.048 0.000 0.845 217 Q CB -0.035 28.711 28.738 0.014 0.000 0.907 217 Q HN 0.391 nan 8.270 nan 0.000 0.439 218 V N 0.726 120.675 119.914 0.059 0.000 2.379 218 V HA -0.259 3.860 4.120 -0.003 0.000 0.245 218 V C 2.236 178.368 176.094 0.064 0.000 1.044 218 V CA 1.775 64.107 62.300 0.053 0.000 1.036 218 V CB -0.478 31.365 31.823 0.033 0.000 0.664 218 V HN 0.390 nan 8.190 nan 0.000 0.453 219 Q N -0.546 119.295 119.800 0.068 0.000 2.084 219 Q HA -0.273 4.065 4.340 -0.003 0.000 0.202 219 Q C 2.380 178.426 176.000 0.077 0.000 0.978 219 Q CA 1.918 57.759 55.803 0.063 0.000 0.844 219 Q CB -0.270 28.502 28.738 0.057 0.000 0.898 219 Q HN 0.816 nan 8.270 nan 0.000 0.426 220 H N 0.344 119.429 119.070 0.025 0.000 2.353 220 H HA -0.117 4.437 4.556 -0.003 0.000 0.300 220 H C 1.996 177.349 175.328 0.042 0.000 1.090 220 H CA 1.540 57.606 56.048 0.030 0.000 1.327 220 H CB -0.125 29.648 29.762 0.018 0.000 1.383 220 H HN 0.296 nan 8.280 nan 0.000 0.508 221 L N 0.577 121.806 121.223 0.011 0.000 2.046 221 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 221 L C 3.036 179.908 176.870 0.003 0.000 1.077 221 L CA 1.397 56.217 54.840 -0.033 0.000 0.747 221 L CB -0.418 41.660 42.059 0.031 0.000 0.896 221 L HN 0.337 nan 8.230 nan 0.000 0.432 222 Q N -0.385 119.439 119.800 0.040 0.000 2.061 222 Q HA -0.219 4.119 4.340 -0.003 0.000 0.204 222 Q C 2.430 178.460 176.000 0.051 0.000 0.984 222 Q CA 1.731 57.583 55.803 0.081 0.000 0.846 222 Q CB -0.309 28.463 28.738 0.057 0.000 0.902 222 Q HN 0.573 nan 8.270 nan 0.000 0.421 223 A N 1.171 123.986 122.820 -0.008 0.000 1.858 223 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 223 A C 2.334 179.907 177.584 -0.018 0.000 1.190 223 A CA 1.680 53.705 52.037 -0.022 0.000 0.617 223 A CB -0.976 18.004 19.000 -0.033 0.000 0.827 223 A HN 0.405 nan 8.150 nan 0.000 0.443 224 A N -1.265 121.496 122.820 -0.098 0.000 1.908 224 A HA -0.084 4.234 4.320 -0.003 0.000 0.218 224 A C 2.061 179.770 177.584 0.209 0.000 1.181 224 A CA 1.809 53.838 52.037 -0.012 0.000 0.627 224 A CB -0.743 18.122 19.000 -0.224 0.000 0.818 224 A HN 0.644 nan 8.150 nan 0.000 0.445 225 F N 2.087 122.026 119.950 -0.019 0.000 2.186 225 F HA -0.152 4.374 4.527 -0.003 0.000 0.299 225 F C 2.772 178.612 175.800 0.068 0.000 1.090 225 F CA 1.459 59.477 58.000 0.030 0.000 1.307 225 F CB -0.735 38.252 39.000 -0.021 0.000 1.019 225 F HN 0.347 nan 8.300 nan 0.000 0.489 226 S N -0.332 115.350 115.700 -0.030 0.000 2.383 226 S HA -0.323 4.145 4.470 -0.003 0.000 0.229 226 S C 2.103 176.641 174.600 -0.103 0.000 1.030 226 S CA 1.443 59.552 58.200 -0.152 0.000 1.002 226 S CB -1.030 62.123 63.200 -0.077 0.000 0.829 226 S HN 0.713 nan 8.310 nan 0.000 0.467 227 Q N -0.359 119.435 119.800 -0.011 0.000 2.079 227 Q HA -0.112 4.226 4.340 -0.003 0.000 0.200 227 Q C 1.806 177.764 176.000 -0.069 0.000 0.974 227 Q CA 1.344 57.122 55.803 -0.042 0.000 0.840 227 Q CB -0.318 28.402 28.738 -0.029 0.000 0.898 227 Q HN 0.705 nan 8.270 nan 0.000 0.430 228 Y N 0.971 121.260 120.300 -0.018 0.000 2.333 228 Y HA -0.134 4.414 4.550 -0.003 0.000 0.290 228 Y C 2.136 178.015 175.900 -0.036 0.000 1.144 228 Y CA 1.282 59.396 58.100 0.024 0.000 1.228 228 Y CB 0.141 38.686 38.460 0.143 0.000 0.985 228 Y HN 0.090 nan 8.280 nan 0.000 0.542 229 K N 0.220 120.577 120.400 -0.072 0.000 2.032 229 K HA -0.208 4.111 4.320 -0.003 0.000 0.209 229 K C 1.960 178.518 176.600 -0.070 0.000 1.048 229 K CA 1.719 57.902 56.287 -0.173 0.000 0.927 229 K CB -0.149 32.129 32.500 -0.370 0.000 0.712 229 K HN 0.295 nan 8.250 nan 0.000 0.441 230 K N 0.524 120.878 120.400 -0.076 0.000 2.025 230 K HA -0.098 4.221 4.320 -0.003 0.000 0.207 230 K C 2.134 178.732 176.600 -0.004 0.000 1.049 230 K CA 1.240 57.500 56.287 -0.044 0.000 0.933 230 K CB -0.182 32.275 32.500 -0.073 0.000 0.714 230 K HN -0.066 nan 8.250 nan 0.000 0.438 231 V N 1.871 121.758 119.914 -0.045 0.000 2.287 231 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 231 V C 2.375 178.516 176.094 0.078 0.000 1.053 231 V CA 1.964 64.252 62.300 -0.020 0.000 1.027 231 V CB -0.458 31.256 31.823 -0.181 0.000 0.646 231 V HN 0.412 nan 8.190 nan 0.000 0.447 232 E N 0.073 120.317 120.200 0.074 0.000 2.077 232 E HA -0.207 4.141 4.350 -0.003 0.000 0.193 232 E C 2.104 178.747 176.600 0.071 0.000 0.989 232 E CA 1.319 57.772 56.400 0.089 0.000 0.800 232 E CB -0.121 29.642 29.700 0.104 0.000 0.746 232 E HN 0.584 nan 8.360 nan 0.000 0.452 233 L N 0.432 121.699 121.223 0.072 0.000 2.465 233 L HA 0.019 4.357 4.340 -0.003 0.000 0.224 233 L C 0.850 177.782 176.870 0.103 0.000 1.145 233 L CA -0.230 54.653 54.840 0.071 0.000 0.834 233 L CB -0.128 41.966 42.059 0.060 0.000 0.944 233 L HN 0.130 nan 8.230 nan 0.000 0.451 234 F N 3.469 123.414 119.950 -0.008 0.000 2.420 234 F HA 0.308 4.833 4.527 -0.004 0.000 0.352 234 F C -1.587 174.212 175.800 -0.002 0.000 1.108 234 F CA -2.353 55.642 58.000 -0.008 0.000 1.162 234 F CB 0.823 39.811 39.000 -0.021 0.000 1.118 234 F HN -0.173 nan 8.300 nan 0.000 0.510 235 P HA 0.165 nan 4.420 nan 0.000 0.291 235 P C -0.469 176.693 177.300 -0.230 0.000 1.388 235 P CA 0.221 62.936 63.100 -0.642 0.000 1.061 235 P CB 0.506 31.605 31.700 -1.001 0.000 1.534 236 N N 0.413 119.016 118.700 -0.162 0.000 2.235 236 N HA 0.163 4.902 4.740 -0.003 0.000 0.209 236 N C 0.839 176.347 175.510 -0.004 0.000 1.122 236 N CA 0.326 53.330 53.050 -0.077 0.000 0.845 236 N CB 1.041 39.478 38.487 -0.083 0.000 1.004 236 N HN 0.184 nan 8.380 nan 0.000 0.499 237 G N -0.250 108.564 108.800 0.024 0.000 2.569 237 G HA2 0.600 4.558 3.960 -0.003 0.000 0.300 237 G HA3 0.600 4.558 3.960 -0.003 0.000 0.300 237 G C -1.030 173.927 174.900 0.096 0.000 1.269 237 G CA -0.234 44.912 45.100 0.077 0.000 0.959 237 G HN -0.142 nan 8.290 nan 0.000 0.478 238 Q N -0.027 119.855 119.800 0.137 0.000 2.263 238 Q HA 0.392 4.730 4.340 -0.003 0.000 0.262 238 Q C -1.022 175.049 176.000 0.119 0.000 0.984 238 Q CA -0.587 55.300 55.803 0.140 0.000 0.813 238 Q CB 1.960 30.813 28.738 0.191 0.000 1.299 238 Q HN 0.599 nan 8.270 nan 0.000 0.428 239 S N 1.462 117.198 115.700 0.060 0.000 2.480 239 S HA 0.702 5.170 4.470 -0.003 0.000 0.286 239 S C -0.882 173.722 174.600 0.008 0.000 1.180 239 S CA -0.484 57.720 58.200 0.008 0.000 1.075 239 S CB 1.050 64.244 63.200 -0.011 0.000 0.996 239 S HN 0.409 nan 8.310 nan 0.000 0.487 240 V N 6.133 126.026 119.914 -0.034 0.000 2.577 240 V HA 0.660 4.778 4.120 -0.003 0.000 0.294 240 V C 0.562 176.621 176.094 -0.059 0.000 1.052 240 V CA 0.766 63.053 62.300 -0.022 0.000 0.891 240 V CB 0.458 32.299 31.823 0.030 0.000 1.017 240 V HN 1.571 nan 8.190 nan 0.000 0.436 241 G N 6.141 114.915 108.800 -0.042 0.000 2.591 241 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.298 241 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.298 241 G C 0.350 175.217 174.900 -0.055 0.000 1.195 241 G CA 0.765 45.836 45.100 -0.047 0.000 0.989 241 G HN 0.948 nan 8.290 nan 0.000 0.551 242 E N 0.823 120.984 120.200 -0.064 0.000 2.465 242 E HA 0.225 4.573 4.350 -0.003 0.000 0.195 242 E C 0.782 177.331 176.600 -0.086 0.000 1.028 242 E CA 0.050 56.414 56.400 -0.059 0.000 0.899 242 E CB 0.533 30.207 29.700 -0.044 0.000 1.032 242 E HN 0.440 nan 8.360 nan 0.000 0.468 243 K N 1.443 121.759 120.400 -0.139 0.000 2.156 243 K HA 0.503 4.821 4.320 -0.003 0.000 0.250 243 K C -1.005 175.439 176.600 -0.260 0.000 0.955 243 K CA -0.493 55.654 56.287 -0.234 0.000 0.855 243 K CB 1.131 33.408 32.500 -0.372 0.000 1.101 243 K HN -0.085 nan 8.250 nan 0.000 0.434 244 I N 3.569 123.984 120.570 -0.259 0.000 2.499 244 I HA 0.301 4.469 4.170 -0.003 0.000 0.288 244 I C -1.153 174.870 176.117 -0.156 0.000 1.048 244 I CA -0.843 60.371 61.300 -0.143 0.000 1.062 244 I CB 1.378 39.394 38.000 0.028 0.000 1.238 244 I HN 0.479 nan 8.210 nan 0.000 0.426 245 F N 4.811 124.802 119.950 0.069 0.000 2.399 245 F HA 0.599 5.124 4.527 -0.002 0.000 0.334 245 F C 0.169 176.022 175.800 0.088 0.000 1.097 245 F CA -0.681 57.347 58.000 0.047 0.000 1.076 245 F CB 1.440 40.443 39.000 0.005 0.000 1.162 245 F HN 0.231 nan 8.300 nan 0.000 0.495 246 K N 1.288 121.876 120.400 0.313 0.000 2.565 246 K HA 0.327 4.645 4.320 -0.003 0.000 0.249 246 K C -0.829 175.845 176.600 0.123 0.000 0.958 246 K CA -0.376 56.042 56.287 0.217 0.000 0.806 246 K CB 1.651 34.332 32.500 0.302 0.000 1.194 246 K HN 0.604 nan 8.250 nan 0.000 0.434 247 T N 2.380 116.950 114.554 0.028 0.000 2.909 247 T HA 0.585 4.934 4.350 -0.003 0.000 0.286 247 T C 0.849 175.464 174.700 -0.142 0.000 1.002 247 T CA 0.060 62.121 62.100 -0.065 0.000 1.074 247 T CB 1.108 69.925 68.868 -0.085 0.000 0.984 247 T HN 0.605 nan 8.240 nan 0.000 0.495 248 A N 2.500 125.135 122.820 -0.307 0.000 2.123 248 A HA 0.433 4.751 4.320 -0.003 0.000 0.214 248 A C 1.879 179.149 177.584 -0.524 0.000 1.152 248 A CA 0.992 52.703 52.037 -0.544 0.000 0.728 248 A CB -0.889 17.409 19.000 -1.171 0.000 0.814 248 A HN 1.845 nan 8.150 nan 0.000 0.464 249 G N -1.944 106.642 108.800 -0.357 0.000 2.176 249 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.253 249 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.253 249 G C 0.070 174.943 174.900 -0.045 0.000 0.979 249 G CA 0.589 45.594 45.100 -0.159 0.000 0.641 249 G HN 1.379 nan 8.290 nan 0.000 0.530 250 F N -0.814 119.139 119.950 0.005 0.000 2.650 250 F HA 0.857 5.382 4.527 -0.003 0.000 0.320 250 F C -0.044 175.762 175.800 0.009 0.000 1.091 250 F CA -1.907 56.097 58.000 0.006 0.000 0.962 250 F CB 1.067 40.073 39.000 0.010 0.000 1.363 250 F HN 0.604 nan 8.300 nan 0.000 0.482 251 V N -0.083 120.054 119.914 0.371 0.000 2.612 251 V HA 0.855 4.973 4.120 -0.003 0.000 0.301 251 V C -0.823 175.440 176.094 0.282 0.000 1.046 251 V CA -0.705 61.737 62.300 0.238 0.000 0.946 251 V CB 1.512 33.399 31.823 0.106 0.000 1.003 251 V HN 0.865 nan 8.190 nan 0.000 0.459 252 K N 2.842 123.394 120.400 0.253 0.000 2.556 252 K HA 0.589 4.907 4.320 -0.003 0.000 0.274 252 K C -3.098 173.682 176.600 0.300 0.000 0.966 252 K CA -1.807 54.621 56.287 0.235 0.000 0.865 252 K CB 2.390 35.040 32.500 0.251 0.000 1.444 252 K HN 0.431 nan 8.250 nan 0.000 0.433 253 P HA 0.130 nan 4.420 nan 0.000 0.272 253 P C 0.634 178.088 177.300 0.257 0.000 1.240 253 P CA -0.363 62.935 63.100 0.330 0.000 0.791 253 P CB 0.343 32.154 31.700 0.184 0.000 0.978 254 F N 1.596 121.474 119.950 -0.120 0.000 2.043 254 F HA -0.295 4.231 4.527 -0.003 0.000 0.297 254 F C 2.100 177.774 175.800 -0.211 0.000 1.118 254 F CA 2.488 60.160 58.000 -0.548 0.000 1.202 254 F CB -1.322 37.141 39.000 -0.896 0.000 0.965 254 F HN 0.215 nan 8.300 nan 0.000 0.482 255 T N 0.185 114.670 114.554 -0.116 0.000 2.699 255 T HA -0.251 4.097 4.350 -0.003 0.000 0.268 255 T C 1.754 176.339 174.700 -0.192 0.000 1.036 255 T CA 1.979 63.977 62.100 -0.171 0.000 1.147 255 T CB -0.401 68.472 68.868 0.009 0.000 0.862 255 T HN 0.456 nan 8.240 nan 0.000 0.446 256 E N 0.689 120.834 120.200 -0.092 0.000 2.072 256 E HA 0.015 4.364 4.350 -0.003 0.000 0.190 256 E C 2.629 179.196 176.600 -0.054 0.000 0.982 256 E CA 0.855 57.230 56.400 -0.042 0.000 0.803 256 E CB -0.203 29.512 29.700 0.024 0.000 0.755 256 E HN 0.477 nan 8.360 nan 0.000 0.453 257 A N 1.409 124.189 122.820 -0.067 0.000 1.933 257 A HA -0.277 4.041 4.320 -0.003 0.000 0.218 257 A C 2.134 179.608 177.584 -0.182 0.000 1.175 257 A CA 1.674 53.682 52.037 -0.048 0.000 0.628 257 A CB -0.538 18.482 19.000 0.032 0.000 0.814 257 A HN 0.234 nan 8.150 nan 0.000 0.444 258 Q N -0.925 118.627 119.800 -0.413 0.000 2.084 258 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 258 Q C 1.984 177.852 176.000 -0.220 0.000 0.978 258 Q CA 1.752 57.289 55.803 -0.443 0.000 0.844 258 Q CB -0.243 28.036 28.738 -0.766 0.000 0.898 258 Q HN 0.522 nan 8.270 nan 0.000 0.426 259 L N 0.564 121.687 121.223 -0.167 0.000 2.046 259 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 259 L C 2.081 178.930 176.870 -0.035 0.000 1.077 259 L CA 1.472 56.264 54.840 -0.080 0.000 0.747 259 L CB -0.417 41.609 42.059 -0.055 0.000 0.896 259 L HN 0.313 nan 8.230 nan 0.000 0.432 260 L N -1.696 119.518 121.223 -0.015 0.000 2.042 260 L HA -0.306 4.032 4.340 -0.003 0.000 0.210 260 L C 2.566 179.457 176.870 0.035 0.000 1.076 260 L CA 1.531 56.394 54.840 0.038 0.000 0.749 260 L CB -0.654 41.459 42.059 0.091 0.000 0.893 260 L HN 0.404 nan 8.230 nan 0.000 0.432 261 c N -0.736 117.852 118.600 -0.019 0.000 2.453 261 c HA -0.146 4.422 4.570 -0.003 0.000 0.277 261 c C 3.083 177.154 174.090 -0.031 0.000 1.262 261 c CA 1.382 57.682 56.329 -0.048 0.000 1.718 261 c CB -1.049 41.379 42.510 -0.136 0.000 2.031 261 c HN 0.670 nan 8.230 nan 0.000 0.480 262 T N -0.603 113.926 114.554 -0.042 0.000 2.788 262 T HA -0.231 4.117 4.350 -0.003 0.000 0.268 262 T C 1.568 176.280 174.700 0.019 0.000 1.044 262 T CA 1.480 63.568 62.100 -0.021 0.000 1.139 262 T CB -0.515 68.333 68.868 -0.032 0.000 0.867 262 T HN 0.652 nan 8.240 nan 0.000 0.454 263 Q N 0.731 120.547 119.800 0.026 0.000 2.297 263 Q HA 0.261 4.599 4.340 -0.003 0.000 0.204 263 Q C 2.373 178.417 176.000 0.072 0.000 0.962 263 Q CA 0.943 56.771 55.803 0.041 0.000 0.879 263 Q CB -0.204 28.553 28.738 0.032 0.000 0.947 263 Q HN 0.752 nan 8.270 nan 0.000 0.462 264 A N -0.145 122.746 122.820 0.117 0.000 2.251 264 A HA 0.329 4.648 4.320 -0.003 0.000 0.209 264 A C 1.355 179.095 177.584 0.260 0.000 1.187 264 A CA 0.700 52.850 52.037 0.189 0.000 0.823 264 A CB -0.034 19.144 19.000 0.297 0.000 0.846 264 A HN 0.401 nan 8.150 nan 0.000 0.486 265 G N -2.531 106.382 108.800 0.189 0.000 2.131 265 G HA2 0.096 4.055 3.960 -0.003 0.000 0.223 265 G HA3 0.096 4.055 3.960 -0.003 0.000 0.223 265 G C 0.629 175.654 174.900 0.208 0.000 0.990 265 G CA 0.345 45.552 45.100 0.179 0.000 0.671 265 G HN 1.480 nan 8.290 nan 0.000 0.521 266 G N -0.951 107.901 108.800 0.087 0.000 3.214 266 G HA2 0.911 4.869 3.960 -0.003 0.000 0.188 266 G HA3 0.911 4.869 3.960 -0.003 0.000 0.188 266 G C -0.488 174.286 174.900 -0.211 0.000 1.126 266 G CA 0.601 45.580 45.100 -0.202 0.000 0.796 266 G HN 1.342 nan 8.290 nan 0.000 0.631 267 Q N -1.402 118.209 119.800 -0.314 0.000 2.630 267 Q HA 0.579 4.917 4.340 -0.003 0.000 0.295 267 Q C -1.297 174.593 176.000 -0.184 0.000 0.944 267 Q CA -0.944 54.748 55.803 -0.184 0.000 0.766 267 Q CB 1.352 30.027 28.738 -0.105 0.000 1.471 267 Q HN 0.424 nan 8.270 nan 0.000 0.416 268 L N 1.509 122.669 121.223 -0.105 0.000 2.483 268 L HA 0.323 4.661 4.340 -0.003 0.000 0.275 268 L C 0.447 177.317 176.870 -0.000 0.000 1.220 268 L CA 0.035 54.840 54.840 -0.057 0.000 0.833 268 L CB 0.463 42.507 42.059 -0.024 0.000 1.102 268 L HN 0.883 nan 8.230 nan 0.000 0.490 269 A N 2.476 125.317 122.820 0.035 0.000 2.580 269 A HA 0.141 4.460 4.320 -0.003 0.000 0.244 269 A C 0.302 177.948 177.584 0.105 0.000 1.045 269 A CA 0.261 52.382 52.037 0.141 0.000 0.761 269 A CB -0.180 18.779 19.000 -0.067 0.000 0.962 269 A HN 0.644 nan 8.150 nan 0.000 0.512 270 S N 5.318 121.143 115.700 0.208 0.000 2.112 270 S HA 0.336 4.804 4.470 -0.003 0.000 0.151 270 S C -2.743 171.994 174.600 0.228 0.000 1.723 270 S CA -0.840 57.460 58.200 0.166 0.000 1.263 270 S CB 0.669 63.923 63.200 0.091 0.000 1.194 270 S HN 0.716 nan 8.310 nan 0.000 0.419 271 P HA 0.125 nan 4.420 nan 0.000 0.263 271 P C -0.221 177.250 177.300 0.284 0.000 1.195 271 P CA -0.020 63.262 63.100 0.304 0.000 0.762 271 P CB 0.608 32.492 31.700 0.306 0.000 0.799 272 R N 1.222 121.775 120.500 0.088 0.000 2.509 272 R HA 0.229 4.567 4.340 -0.003 0.000 0.300 272 R C 0.421 176.649 176.300 -0.121 0.000 0.985 272 R CA -0.061 56.090 56.100 0.084 0.000 1.092 272 R CB 0.396 30.707 30.300 0.019 0.000 1.237 272 R HN 0.643 nan 8.270 nan 0.000 0.546 273 S N -2.424 112.964 115.700 -0.521 0.000 2.611 273 S HA 0.471 4.939 4.470 -0.003 0.000 0.268 273 S C 0.466 174.462 174.600 -1.006 0.000 1.156 273 S CA -0.469 57.341 58.200 -0.650 0.000 0.817 273 S CB 1.386 64.447 63.200 -0.233 0.000 1.122 273 S HN -0.039 nan 8.310 nan 0.000 0.466 274 A N 1.039 123.501 122.820 -0.596 0.000 1.933 274 A HA 0.293 4.612 4.320 -0.003 0.000 0.218 274 A C 2.301 179.796 177.584 -0.148 0.000 1.175 274 A CA 2.086 53.965 52.037 -0.263 0.000 0.628 274 A CB -1.614 17.389 19.000 0.005 0.000 0.814 274 A HN 1.606 nan 8.150 nan 0.000 0.444 275 A N -0.051 122.698 122.820 -0.118 0.000 1.858 275 A HA -0.203 4.115 4.320 -0.003 0.000 0.216 275 A C 1.941 179.521 177.584 -0.006 0.000 1.190 275 A CA 1.687 53.697 52.037 -0.043 0.000 0.617 275 A CB -0.610 18.369 19.000 -0.035 0.000 0.827 275 A HN 0.626 nan 8.150 nan 0.000 0.443 276 E N -0.710 119.478 120.200 -0.020 0.000 2.077 276 E HA -0.230 4.118 4.350 -0.003 0.000 0.193 276 E C 1.994 178.683 176.600 0.149 0.000 0.989 276 E CA 1.296 57.783 56.400 0.145 0.000 0.800 276 E CB -0.252 29.529 29.700 0.135 0.000 0.746 276 E HN 0.685 nan 8.360 nan 0.000 0.452 277 N N 0.542 119.244 118.700 0.004 0.000 2.120 277 N HA -0.140 4.598 4.740 -0.003 0.000 0.188 277 N C 1.643 177.177 175.510 0.041 0.000 1.024 277 N CA 1.420 54.510 53.050 0.066 0.000 0.852 277 N CB -0.054 38.534 38.487 0.169 0.000 1.003 277 N HN 0.138 nan 8.380 nan 0.000 0.424 278 A N 0.076 122.917 122.820 0.035 0.000 1.930 278 A HA 0.104 4.422 4.320 -0.003 0.000 0.217 278 A C 2.273 179.875 177.584 0.031 0.000 1.175 278 A CA 1.628 53.686 52.037 0.034 0.000 0.627 278 A CB -1.027 17.992 19.000 0.031 0.000 0.815 278 A HN 0.412 nan 8.150 nan 0.000 0.443 279 A N -0.265 122.592 122.820 0.061 0.000 1.877 279 A HA -0.030 4.288 4.320 -0.003 0.000 0.216 279 A C 2.112 179.708 177.584 0.020 0.000 1.186 279 A CA 1.718 53.816 52.037 0.102 0.000 0.620 279 A CB -0.650 18.489 19.000 0.232 0.000 0.822 279 A HN 0.738 nan 8.150 nan 0.000 0.443 280 L N -0.056 121.069 121.223 -0.163 0.000 2.046 280 L HA -0.196 4.143 4.340 -0.003 0.000 0.208 280 L C 2.425 179.170 176.870 -0.209 0.000 1.077 280 L CA 2.629 57.185 54.840 -0.473 0.000 0.747 280 L CB -0.841 40.743 42.059 -0.792 0.000 0.896 280 L HN 0.604 nan 8.230 nan 0.000 0.432 281 Q N -0.982 118.761 119.800 -0.096 0.000 2.135 281 Q HA -0.265 4.074 4.340 -0.003 0.000 0.204 281 Q C 2.156 178.144 176.000 -0.021 0.000 0.981 281 Q CA 1.905 57.689 55.803 -0.032 0.000 0.856 281 Q CB -0.082 28.667 28.738 0.018 0.000 0.902 281 Q HN 0.697 nan 8.270 nan 0.000 0.425 282 Q N -0.060 119.733 119.800 -0.012 0.000 2.096 282 Q HA -0.177 4.161 4.340 -0.003 0.000 0.204 282 Q C 2.209 178.205 176.000 -0.005 0.000 0.982 282 Q CA 1.346 57.152 55.803 0.005 0.000 0.850 282 Q CB -0.062 28.690 28.738 0.024 0.000 0.901 282 Q HN 0.442 nan 8.270 nan 0.000 0.422 283 L N -0.297 120.909 121.223 -0.027 0.000 2.072 283 L HA -0.149 4.189 4.340 -0.003 0.000 0.205 283 L C 2.368 179.211 176.870 -0.044 0.000 1.079 283 L CA 0.647 55.466 54.840 -0.035 0.000 0.752 283 L CB -0.408 41.620 42.059 -0.051 0.000 0.906 283 L HN 0.086 nan 8.230 nan 0.000 0.436 284 V N -0.612 119.267 119.914 -0.057 0.000 2.343 284 V HA -0.251 3.867 4.120 -0.003 0.000 0.247 284 V C 2.427 178.512 176.094 -0.015 0.000 1.051 284 V CA 1.444 63.718 62.300 -0.044 0.000 1.036 284 V CB -0.240 31.555 31.823 -0.046 0.000 0.654 284 V HN 0.189 nan 8.190 nan 0.000 0.451 285 V N 0.191 120.102 119.914 -0.005 0.000 2.295 285 V HA -0.248 3.871 4.120 -0.003 0.000 0.246 285 V C 2.715 178.811 176.094 0.003 0.000 1.049 285 V CA 2.048 64.352 62.300 0.007 0.000 1.024 285 V CB -1.070 30.761 31.823 0.013 0.000 0.648 285 V HN 0.562 nan 8.190 nan 0.000 0.447 286 A N -0.450 122.369 122.820 -0.001 0.000 1.940 286 A HA -0.200 4.118 4.320 -0.003 0.000 0.219 286 A C 2.151 179.728 177.584 -0.010 0.000 1.176 286 A CA 1.670 53.706 52.037 -0.002 0.000 0.631 286 A CB -0.327 18.670 19.000 -0.005 0.000 0.814 286 A HN 0.426 nan 8.150 nan 0.000 0.446 287 K N -1.106 119.283 120.400 -0.018 0.000 2.400 287 K HA 0.006 4.324 4.320 -0.003 0.000 0.194 287 K C 0.492 177.086 176.600 -0.010 0.000 1.033 287 K CA 0.550 56.825 56.287 -0.020 0.000 1.021 287 K CB -0.495 31.985 32.500 -0.034 0.000 0.808 287 K HN 0.548 nan 8.250 nan 0.000 0.505 288 N N 2.002 120.699 118.700 -0.005 0.000 2.727 288 N HA -0.178 4.560 4.740 -0.003 0.000 0.249 288 N C -1.401 174.111 175.510 0.003 0.000 1.048 288 N CA 0.652 53.704 53.050 0.003 0.000 0.714 288 N CB -0.531 37.959 38.487 0.004 0.000 0.959 288 N HN 0.140 nan 8.380 nan 0.000 0.544 289 E N -0.605 119.592 120.200 -0.004 0.000 2.274 289 E HA 0.495 4.843 4.350 -0.003 0.000 0.269 289 E C -0.413 176.171 176.600 -0.026 0.000 0.891 289 E CA -0.419 55.974 56.400 -0.011 0.000 0.784 289 E CB 1.440 31.129 29.700 -0.019 0.000 1.225 289 E HN 0.376 nan 8.360 nan 0.000 0.412 290 A N 2.138 124.949 122.820 -0.015 0.000 2.483 290 A HA 0.530 4.848 4.320 -0.003 0.000 0.238 290 A C 0.037 177.533 177.584 -0.145 0.000 1.070 290 A CA 0.393 52.403 52.037 -0.045 0.000 0.770 290 A CB 0.354 19.356 19.000 0.003 0.000 1.008 290 A HN 0.587 nan 8.150 nan 0.000 0.497 291 A N 1.171 123.886 122.820 -0.175 0.000 2.384 291 A HA 0.777 5.096 4.320 -0.003 0.000 0.312 291 A C -0.728 176.744 177.584 -0.188 0.000 1.113 291 A CA -0.560 51.367 52.037 -0.184 0.000 0.779 291 A CB 0.561 19.482 19.000 -0.132 0.000 1.307 291 A HN 0.648 nan 8.150 nan 0.000 0.436 292 F N 0.518 120.429 119.950 -0.064 0.000 2.389 292 F HA 0.511 5.036 4.527 -0.004 0.000 0.337 292 F C 0.578 176.324 175.800 -0.090 0.000 1.112 292 F CA -0.280 57.701 58.000 -0.032 0.000 1.192 292 F CB 0.870 39.943 39.000 0.122 0.000 1.185 292 F HN 0.355 nan 8.300 nan 0.000 0.552 293 L N 1.141 122.431 121.223 0.113 0.000 2.397 293 L HA 0.339 4.678 4.340 -0.003 0.000 0.266 293 L C 1.240 178.176 176.870 0.110 0.000 1.040 293 L CA -0.427 54.370 54.840 -0.072 0.000 0.800 293 L CB 1.421 43.230 42.059 -0.417 0.000 1.324 293 L HN 0.689 nan 8.230 nan 0.000 0.469 294 S N -0.689 115.070 115.700 0.098 0.000 2.470 294 S HA 0.071 4.539 4.470 -0.003 0.000 0.225 294 S C 0.634 175.373 174.600 0.232 0.000 1.006 294 S CA -0.078 58.252 58.200 0.217 0.000 0.934 294 S CB -0.091 63.205 63.200 0.160 0.000 0.778 294 S HN 0.414 nan 8.310 nan 0.000 0.517 295 M N 2.930 122.602 119.600 0.120 0.000 2.243 295 M HA 0.470 4.948 4.480 -0.003 0.000 0.341 295 M C 0.389 176.765 176.300 0.126 0.000 1.130 295 M CA 0.361 55.727 55.300 0.110 0.000 1.162 295 M CB 0.982 33.614 32.600 0.054 0.000 1.497 295 M HN 0.417 nan 8.290 nan 0.000 0.456 296 T N -2.565 112.048 114.554 0.098 0.000 2.792 296 T HA 0.594 4.943 4.350 -0.003 0.000 0.303 296 T C -1.036 173.429 174.700 -0.393 0.000 1.310 296 T CA -0.924 61.128 62.100 -0.080 0.000 1.007 296 T CB 1.579 70.272 68.868 -0.292 0.000 1.335 296 T HN 0.759 nan 8.240 nan 0.000 0.504 297 D N -0.059 119.876 120.400 -0.776 0.000 2.788 297 D HA 0.249 4.887 4.640 -0.003 0.000 0.289 297 D C 0.805 176.855 176.300 -0.417 0.000 1.340 297 D CA -0.491 53.040 54.000 -0.782 0.000 0.831 297 D CB 0.107 40.106 40.800 -1.335 0.000 1.103 297 D HN 0.343 nan 8.370 nan 0.000 0.476 298 S N 0.342 115.868 115.700 -0.291 0.000 2.423 298 S HA -0.109 4.359 4.470 -0.003 0.000 0.231 298 S C 1.648 176.166 174.600 -0.136 0.000 1.014 298 S CA 0.753 58.840 58.200 -0.188 0.000 0.965 298 S CB 0.270 63.380 63.200 -0.150 0.000 0.785 298 S HN 0.403 nan 8.310 nan 0.000 0.495 299 K N 0.675 120.997 120.400 -0.130 0.000 2.067 299 K HA 0.042 4.361 4.320 -0.003 0.000 0.203 299 K C -0.317 176.227 176.600 -0.094 0.000 1.048 299 K CA 0.946 57.179 56.287 -0.089 0.000 0.954 299 K CB 0.293 32.753 32.500 -0.065 0.000 0.737 299 K HN 0.121 nan 8.250 nan 0.000 0.444 300 T N 1.723 116.203 114.554 -0.123 0.000 3.009 300 T HA 0.100 4.448 4.350 -0.003 0.000 0.346 300 T C -1.461 173.145 174.700 -0.158 0.000 1.092 300 T CA -0.616 61.418 62.100 -0.111 0.000 1.080 300 T CB 1.402 70.222 68.868 -0.079 0.000 1.037 300 T HN 0.128 nan 8.240 nan 0.000 0.487 301 E N 1.885 121.997 120.200 -0.147 0.000 2.708 301 E HA 0.260 4.608 4.350 -0.003 0.000 0.260 301 E C 1.442 177.958 176.600 -0.141 0.000 0.937 301 E CA 1.858 58.160 56.400 -0.164 0.000 0.953 301 E CB -0.312 29.324 29.700 -0.107 0.000 0.915 301 E HN 0.879 nan 8.360 nan 0.000 0.487 302 G N 4.523 113.223 108.800 -0.168 0.000 2.268 302 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.240 302 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.240 302 G C 0.051 174.943 174.900 -0.014 0.000 1.010 302 G CA 0.333 45.398 45.100 -0.058 0.000 0.618 302 G HN 0.499 nan 8.290 nan 0.000 0.516 303 K N 0.759 121.091 120.400 -0.112 0.000 2.347 303 K HA 0.524 4.842 4.320 -0.003 0.000 0.262 303 K C -0.821 175.706 176.600 -0.123 0.000 1.052 303 K CA -0.556 55.709 56.287 -0.037 0.000 0.946 303 K CB 0.511 32.987 32.500 -0.039 0.000 1.220 303 K HN 0.111 nan 8.250 nan 0.000 0.450 304 F N 1.456 121.427 119.950 0.035 0.000 2.399 304 F HA 0.167 4.694 4.527 0.001 0.000 0.342 304 F C 1.307 177.070 175.800 -0.062 0.000 1.106 304 F CA 0.130 58.147 58.000 0.028 0.000 1.196 304 F CB 1.278 40.376 39.000 0.163 0.000 1.163 304 F HN 0.400 nan 8.300 nan 0.000 0.547 305 T N -0.517 114.049 114.554 0.019 0.000 2.864 305 T HA 0.556 4.905 4.350 -0.003 0.000 0.299 305 T C -0.972 173.667 174.700 -0.101 0.000 1.166 305 T CA -0.935 61.106 62.100 -0.098 0.000 1.007 305 T CB 0.989 69.843 68.868 -0.024 0.000 1.219 305 T HN 0.227 nan 8.240 nan 0.000 0.506 306 Y N 0.952 121.316 120.300 0.107 0.000 2.281 306 Y HA 0.345 4.893 4.550 -0.003 0.000 0.337 306 Y C -1.354 174.588 175.900 0.070 0.000 1.304 306 Y CA -1.879 56.273 58.100 0.088 0.000 1.465 306 Y CB -0.148 38.358 38.460 0.076 0.000 1.350 306 Y HN 0.446 nan 8.280 nan 0.000 0.575 307 P HA -0.167 nan 4.420 nan 0.000 0.222 307 P C 1.166 178.535 177.300 0.115 0.000 1.142 307 P CA 2.223 65.410 63.100 0.145 0.000 0.788 307 P CB -0.041 31.726 31.700 0.112 0.000 0.767 308 T N -6.084 108.555 114.554 0.142 0.000 3.014 308 T HA 0.237 4.586 4.350 -0.003 0.000 0.263 308 T C 1.665 176.425 174.700 0.100 0.000 1.078 308 T CA 0.964 63.127 62.100 0.105 0.000 1.135 308 T CB -0.512 68.418 68.868 0.102 0.000 0.895 308 T HN 0.212 nan 8.240 nan 0.000 0.480 309 G N 1.159 110.031 108.800 0.121 0.000 2.231 309 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.206 309 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.206 309 G C -0.118 174.840 174.900 0.096 0.000 0.996 309 G CA 0.067 45.216 45.100 0.082 0.000 0.645 309 G HN 0.889 nan 8.290 nan 0.000 0.498 310 E N 1.528 121.828 120.200 0.167 0.000 2.392 310 E HA 0.505 4.853 4.350 -0.003 0.000 0.264 310 E C 0.454 177.139 176.600 0.143 0.000 1.024 310 E CA 0.117 56.636 56.400 0.197 0.000 0.903 310 E CB 0.393 30.273 29.700 0.299 0.000 0.963 310 E HN 0.187 nan 8.360 nan 0.000 0.432 311 S N 3.080 118.839 115.700 0.100 0.000 2.593 311 S HA 0.161 4.629 4.470 -0.003 0.000 0.269 311 S C 0.277 174.880 174.600 0.005 0.000 1.334 311 S CA -0.678 57.540 58.200 0.030 0.000 1.015 311 S CB 0.415 63.652 63.200 0.063 0.000 0.912 311 S HN 0.418 nan 8.310 nan 0.000 0.541 312 L N 2.173 123.330 121.223 -0.110 0.000 2.514 312 L HA 0.056 4.394 4.340 -0.003 0.000 0.280 312 L C 1.345 178.328 176.870 0.188 0.000 1.223 312 L CA -0.260 54.535 54.840 -0.075 0.000 0.864 312 L CB 0.109 42.165 42.059 -0.006 0.000 1.118 312 L HN 0.654 nan 8.230 nan 0.000 0.494 313 V N 0.311 120.446 119.914 0.369 0.000 3.643 313 V HA 0.225 4.343 4.120 -0.003 0.000 0.280 313 V C -0.159 176.102 176.094 0.279 0.000 1.351 313 V CA -0.039 62.429 62.300 0.280 0.000 1.073 313 V CB -0.417 31.567 31.823 0.269 0.000 0.863 313 V HN 0.709 nan 8.190 nan 0.000 0.436 314 Y N 0.680 121.061 120.300 0.135 0.000 2.592 314 Y HA 0.689 5.239 4.550 -0.000 0.000 0.334 314 Y C -0.905 174.907 175.900 -0.147 0.000 1.136 314 Y CA -0.026 58.078 58.100 0.007 0.000 1.042 314 Y CB 1.929 40.419 38.460 0.049 0.000 1.325 314 Y HN 0.243 nan 8.280 nan 0.000 0.457 315 S N 3.066 117.954 115.700 -1.353 0.000 2.537 315 S HA 0.426 4.894 4.470 -0.003 0.000 0.271 315 S C -1.784 171.577 174.600 -2.065 0.000 1.148 315 S CA -0.911 56.211 58.200 -1.796 0.000 0.868 315 S CB 1.705 64.290 63.200 -1.026 0.000 1.115 315 S HN 0.717 nan 8.310 nan 0.000 0.461 316 N N 0.714 117.909 118.700 -2.508 0.000 2.646 316 N HA 0.322 5.060 4.740 -0.003 0.000 0.303 316 N C -1.553 173.404 175.510 -0.921 0.000 1.921 316 N CA -0.564 51.623 53.050 -1.439 0.000 0.872 316 N CB 0.105 37.930 38.487 -1.103 0.000 1.327 316 N HN 0.728 nan 8.380 nan 0.000 0.492 317 W N 1.646 122.609 121.300 -0.562 0.000 2.257 317 W HA 0.327 4.979 4.660 -0.013 0.000 0.337 317 W C 1.133 177.584 176.519 -0.113 0.000 1.321 317 W CA -0.795 56.422 57.345 -0.214 0.000 1.267 317 W CB 0.484 29.840 29.460 -0.174 0.000 1.187 317 W HN 0.179 nan 8.180 nan 0.000 0.565 318 A N 5.242 128.239 122.820 0.296 0.000 2.406 318 A HA 0.325 4.643 4.320 -0.003 0.000 0.243 318 A C -2.160 175.513 177.584 0.148 0.000 1.082 318 A CA -1.290 50.876 52.037 0.215 0.000 0.786 318 A CB -0.465 18.724 19.000 0.315 0.000 1.029 318 A HN 0.417 nan 8.150 nan 0.000 0.495 319 P HA 0.201 nan 4.420 nan 0.000 0.262 319 P C 0.990 178.310 177.300 0.032 0.000 1.182 319 P CA 2.077 65.205 63.100 0.046 0.000 0.761 319 P CB 0.435 32.154 31.700 0.031 0.000 0.795 320 G N 1.370 110.166 108.800 -0.006 0.000 2.179 320 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.260 320 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.260 320 G C 0.096 174.947 174.900 -0.081 0.000 0.977 320 G CA -0.220 44.859 45.100 -0.035 0.000 0.641 320 G HN 0.519 nan 8.290 nan 0.000 0.533 321 E N 1.198 121.342 120.200 -0.093 0.000 2.222 321 E HA 0.499 4.847 4.350 -0.003 0.000 0.272 321 E C -2.313 173.858 176.600 -0.715 0.000 0.982 321 E CA -1.868 54.389 56.400 -0.239 0.000 0.842 321 E CB 1.815 31.516 29.700 0.002 0.000 1.144 321 E HN 0.265 nan 8.360 nan 0.000 0.397 322 P HA 0.140 nan 4.420 nan 0.000 0.278 322 P C -0.059 177.044 177.300 -0.327 0.000 1.238 322 P CA -0.253 62.383 63.100 -0.773 0.000 0.794 322 P CB 0.698 31.802 31.700 -0.994 0.000 0.955 323 N N 0.178 118.784 118.700 -0.156 0.000 2.160 323 N HA -0.002 4.736 4.740 -0.003 0.000 0.226 323 N C -0.038 175.452 175.510 -0.033 0.000 1.256 323 N CA -0.263 52.739 53.050 -0.081 0.000 0.890 323 N CB -0.819 37.637 38.487 -0.050 0.000 1.116 323 N HN 0.268 nan 8.380 nan 0.000 0.517 324 D N 1.092 121.487 120.400 -0.008 0.000 2.755 324 D HA -0.260 4.378 4.640 -0.003 0.000 0.227 324 D C -0.903 175.402 176.300 0.009 0.000 1.211 324 D CA 0.820 54.829 54.000 0.014 0.000 0.663 324 D CB -1.234 39.564 40.800 -0.003 0.000 0.983 324 D HN 0.558 nan 8.370 nan 0.000 0.407 325 D N -0.419 119.993 120.400 0.020 0.000 2.493 325 D HA 0.348 4.986 4.640 -0.003 0.000 0.240 325 D C 1.689 178.001 176.300 0.020 0.000 1.142 325 D CA 1.648 55.660 54.000 0.021 0.000 0.872 325 D CB 0.208 41.029 40.800 0.035 0.000 1.173 325 D HN 0.489 nan 8.370 nan 0.000 0.467 326 G N 2.487 111.295 108.800 0.013 0.000 2.175 326 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.265 326 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.265 326 G C 1.093 175.997 174.900 0.006 0.000 0.979 326 G CA 0.529 45.636 45.100 0.012 0.000 0.663 326 G HN 1.680 nan 8.290 nan 0.000 0.533 327 G N -1.323 107.479 108.800 0.002 0.000 2.153 327 G HA2 0.088 4.046 3.960 -0.003 0.000 0.252 327 G HA3 0.088 4.046 3.960 -0.003 0.000 0.252 327 G C 0.658 175.554 174.900 -0.006 0.000 0.994 327 G CA 1.603 46.700 45.100 -0.005 0.000 0.698 327 G HN 2.464 nan 8.290 nan 0.000 0.521 328 S N -1.134 114.568 115.700 0.003 0.000 2.598 328 S HA 0.528 4.996 4.470 -0.003 0.000 0.209 328 S C -0.504 174.105 174.600 0.015 0.000 1.029 328 S CA -0.405 57.796 58.200 0.001 0.000 1.172 328 S CB 0.659 63.862 63.200 0.005 0.000 1.427 328 S HN 0.389 nan 8.310 nan 0.000 0.418 329 E N 1.079 121.294 120.200 0.024 0.000 2.207 329 E HA 0.308 4.657 4.350 -0.003 0.000 0.250 329 E C -0.952 175.687 176.600 0.065 0.000 0.890 329 E CA -0.465 55.969 56.400 0.058 0.000 0.749 329 E CB 1.170 30.920 29.700 0.084 0.000 1.193 329 E HN 0.245 nan 8.360 nan 0.000 0.423 330 D N 0.986 121.390 120.400 0.006 0.000 2.433 330 D HA 0.110 4.749 4.640 -0.003 0.000 0.211 330 D C 0.015 176.284 176.300 -0.053 0.000 1.114 330 D CA 0.094 54.051 54.000 -0.071 0.000 0.837 330 D CB 0.415 41.112 40.800 -0.173 0.000 0.984 330 D HN 0.243 nan 8.370 nan 0.000 0.505 331 c N -0.038 118.553 118.600 -0.015 0.000 2.531 331 c HA 0.743 5.311 4.570 -0.003 0.000 0.369 331 c C 0.020 174.206 174.090 0.161 0.000 1.258 331 c CA -0.635 55.627 56.329 -0.112 0.000 1.876 331 c CB 2.137 44.409 42.510 -0.397 0.000 2.256 331 c HN -0.087 nan 8.230 nan 0.000 0.510 332 V N 1.531 121.518 119.914 0.120 0.000 2.638 332 V HA 0.487 4.605 4.120 -0.003 0.000 0.306 332 V C -0.472 175.641 176.094 0.032 0.000 1.052 332 V CA -0.428 61.905 62.300 0.056 0.000 0.885 332 V CB 1.652 33.371 31.823 -0.174 0.000 0.999 332 V HN 0.987 nan 8.190 nan 0.000 0.424 333 E N 4.637 124.771 120.200 -0.111 0.000 2.227 333 E HA 0.735 5.083 4.350 -0.003 0.000 0.268 333 E C -1.158 175.174 176.600 -0.448 0.000 0.907 333 E CA -0.833 55.410 56.400 -0.262 0.000 0.786 333 E CB 3.123 32.634 29.700 -0.315 0.000 1.191 333 E HN 0.639 nan 8.360 nan 0.000 0.411 334 I N 3.374 123.709 120.570 -0.391 0.000 2.362 334 I HA 0.324 4.492 4.170 -0.003 0.000 0.289 334 I C -1.133 174.881 176.117 -0.173 0.000 0.994 334 I CA -0.939 60.181 61.300 -0.300 0.000 1.158 334 I CB 0.371 38.233 38.000 -0.229 0.000 1.315 334 I HN 0.521 nan 8.210 nan 0.000 0.451 335 F N 4.034 124.006 119.950 0.036 0.000 2.435 335 F HA 0.156 4.679 4.527 -0.008 0.000 0.316 335 F C 2.173 177.979 175.800 0.011 0.000 1.220 335 F CA -0.228 57.782 58.000 0.017 0.000 1.241 335 F CB 0.316 39.340 39.000 0.039 0.000 1.234 335 F HN 0.578 nan 8.300 nan 0.000 0.569 336 T N -2.358 112.333 114.554 0.229 0.000 2.929 336 T HA -0.191 4.157 4.350 -0.003 0.000 0.271 336 T C 1.152 175.915 174.700 0.104 0.000 1.085 336 T CA 1.225 63.391 62.100 0.110 0.000 1.125 336 T CB -0.677 68.228 68.868 0.062 0.000 0.874 336 T HN 0.580 nan 8.240 nan 0.000 0.494 337 N N 1.452 120.239 118.700 0.145 0.000 2.461 337 N HA 0.212 4.950 4.740 -0.003 0.000 0.188 337 N C 1.570 177.161 175.510 0.135 0.000 1.134 337 N CA 0.678 53.796 53.050 0.113 0.000 0.878 337 N CB -0.542 37.999 38.487 0.091 0.000 0.972 337 N HN 0.618 nan 8.380 nan 0.000 0.456 338 G N -0.642 108.259 108.800 0.168 0.000 2.199 338 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.254 338 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.254 338 G C -0.068 174.967 174.900 0.224 0.000 0.982 338 G CA 0.254 45.452 45.100 0.164 0.000 0.632 338 G HN 0.373 nan 8.290 nan 0.000 0.529 339 K N -0.305 120.250 120.400 0.259 0.000 2.126 339 K HA 0.456 4.774 4.320 -0.003 0.000 0.257 339 K C 0.007 176.798 176.600 0.319 0.000 1.007 339 K CA -0.458 55.980 56.287 0.250 0.000 0.928 339 K CB 0.610 33.285 32.500 0.291 0.000 1.013 339 K HN 0.200 nan 8.250 nan 0.000 0.473 340 W N 0.561 121.796 121.300 -0.109 0.000 2.516 340 W HA 0.351 5.015 4.660 0.007 0.000 0.343 340 W C 0.339 176.852 176.519 -0.010 0.000 1.094 340 W CA -0.715 56.490 57.345 -0.234 0.000 1.250 340 W CB 0.119 29.260 29.460 -0.530 0.000 1.308 340 W HN 0.535 nan 8.180 nan 0.000 0.588 341 N N 1.451 120.231 118.700 0.133 0.000 2.455 341 N HA 0.120 4.858 4.740 -0.003 0.000 0.285 341 N C -1.519 174.102 175.510 0.186 0.000 1.080 341 N CA -0.467 52.688 53.050 0.176 0.000 0.932 341 N CB 1.150 39.613 38.487 -0.039 0.000 1.610 341 N HN 0.329 nan 8.380 nan 0.000 0.493 342 D N 1.634 122.167 120.400 0.222 0.000 2.382 342 D HA 0.343 4.982 4.640 -0.003 0.000 0.245 342 D C -0.202 176.184 176.300 0.144 0.000 1.120 342 D CA 0.082 54.199 54.000 0.195 0.000 0.890 342 D CB 1.279 42.185 40.800 0.177 0.000 1.201 342 D HN 0.483 nan 8.370 nan 0.000 0.433 343 R N 0.410 121.006 120.500 0.161 0.000 2.774 343 R HA 0.644 4.982 4.340 -0.003 0.000 0.272 343 R C -1.280 175.118 176.300 0.163 0.000 1.000 343 R CA -0.756 55.433 56.100 0.149 0.000 0.906 343 R CB 1.729 32.109 30.300 0.134 0.000 1.227 343 R HN 0.564 nan 8.270 nan 0.000 0.468 344 A N 1.366 124.269 122.820 0.139 0.000 2.546 344 A HA 0.088 4.406 4.320 -0.003 0.000 0.243 344 A C 0.913 178.605 177.584 0.179 0.000 1.063 344 A CA -0.017 52.090 52.037 0.117 0.000 0.757 344 A CB -0.318 18.741 19.000 0.098 0.000 0.991 344 A HN 0.957 nan 8.150 nan 0.000 0.503 345 c N 2.306 120.947 118.600 0.069 0.000 2.432 345 c HA -0.011 4.557 4.570 -0.003 0.000 0.282 345 c C 2.552 176.737 174.090 0.158 0.000 1.388 345 c CA 0.928 57.257 56.329 -0.000 0.000 1.777 345 c CB -1.389 41.022 42.510 -0.165 0.000 1.882 345 c HN 0.999 nan 8.230 nan 0.000 0.520 346 G N 0.222 109.114 108.800 0.153 0.000 2.650 346 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.214 346 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.214 346 G C 0.610 175.634 174.900 0.207 0.000 1.136 346 G CA 0.252 45.446 45.100 0.156 0.000 0.789 346 G HN 0.472 nan 8.290 nan 0.000 0.536 347 E N 0.630 120.995 120.200 0.276 0.000 2.392 347 E HA 0.223 4.571 4.350 -0.003 0.000 0.259 347 E C -0.108 176.651 176.600 0.265 0.000 1.108 347 E CA 0.136 56.667 56.400 0.218 0.000 0.916 347 E CB 0.808 30.599 29.700 0.152 0.000 0.989 347 E HN 0.202 nan 8.360 nan 0.000 0.432 348 K N 2.395 122.865 120.400 0.116 0.000 2.213 348 K HA 0.390 4.708 4.320 -0.003 0.000 0.270 348 K C 0.116 176.669 176.600 -0.080 0.000 1.002 348 K CA -0.641 55.706 56.287 0.100 0.000 0.868 348 K CB 1.228 33.779 32.500 0.086 0.000 1.093 348 K HN 0.105 nan 8.250 nan 0.000 0.454 349 R N 1.650 122.045 120.500 -0.175 0.000 2.808 349 R HA 0.337 4.676 4.340 -0.003 0.000 0.272 349 R C -0.774 175.459 176.300 -0.112 0.000 0.995 349 R CA -1.375 54.518 56.100 -0.346 0.000 0.917 349 R CB 0.996 30.684 30.300 -1.019 0.000 1.217 349 R HN 0.444 nan 8.270 nan 0.000 0.471 350 L N 1.417 122.576 121.223 -0.106 0.000 2.578 350 L HA 0.022 4.360 4.340 -0.003 0.000 0.279 350 L C -0.541 176.306 176.870 -0.039 0.000 1.227 350 L CA 0.452 55.258 54.840 -0.057 0.000 0.900 350 L CB 0.499 42.511 42.059 -0.078 0.000 1.144 350 L HN 0.272 nan 8.230 nan 0.000 0.496 351 V N 6.426 126.301 119.914 -0.064 0.000 2.406 351 V HA 0.374 4.492 4.120 -0.003 0.000 0.272 351 V C -0.140 175.888 176.094 -0.110 0.000 1.043 351 V CA -0.441 61.821 62.300 -0.063 0.000 0.915 351 V CB 1.160 32.919 31.823 -0.107 0.000 0.988 351 V HN 0.542 nan 8.190 nan 0.000 0.466 352 V N 4.642 124.521 119.914 -0.058 0.000 2.525 352 V HA 0.418 4.536 4.120 -0.003 0.000 0.299 352 V C -0.169 175.914 176.094 -0.017 0.000 1.034 352 V CA -0.485 61.789 62.300 -0.044 0.000 0.863 352 V CB 1.734 33.509 31.823 -0.080 0.000 0.999 352 V HN 0.961 nan 8.190 nan 0.000 0.423 353 c N 3.670 122.261 118.600 -0.015 0.000 2.399 353 c HA 0.785 5.353 4.570 -0.003 0.000 0.348 353 c C 0.204 174.182 174.090 -0.187 0.000 1.183 353 c CA -0.734 55.493 56.329 -0.171 0.000 2.023 353 c CB 1.259 43.556 42.510 -0.355 0.000 2.361 353 c HN 1.015 nan 8.230 nan 0.000 0.521 354 E N 0.516 120.476 120.200 -0.399 0.000 2.212 354 E HA 0.791 5.139 4.350 -0.003 0.000 0.268 354 E C -1.640 174.537 176.600 -0.705 0.000 0.902 354 E CA -0.328 55.849 56.400 -0.372 0.000 0.779 354 E CB 1.342 30.897 29.700 -0.241 0.000 1.172 354 E HN 0.511 nan 8.360 nan 0.000 0.409 355 F N 0.000 119.881 119.950 -0.115 0.000 2.286 355 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 355 F CA 0.000 57.951 58.000 -0.081 0.000 1.383 355 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574