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 3g83_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 0.893 116.592 115.700 -0.002 0.000 2.419 206 S HA -0.014 4.457 4.470 0.002 0.000 0.233 206 S C 1.775 176.374 174.600 -0.002 0.000 1.016 206 S CA 1.532 59.731 58.200 -0.002 0.000 0.974 206 S CB -0.661 62.538 63.200 -0.002 0.000 0.786 206 S HN 0.477 nan 8.310 nan 0.000 0.492 207 L N 1.144 122.366 121.223 -0.002 0.000 2.083 207 L HA -0.048 4.293 4.340 0.002 0.000 0.209 207 L C 3.144 180.013 176.870 -0.001 0.000 1.083 207 L CA 1.523 56.362 54.840 -0.002 0.000 0.752 207 L CB -0.519 41.539 42.059 -0.002 0.000 0.899 207 L HN 0.390 nan 8.230 nan 0.000 0.433 208 R N 0.276 120.776 120.500 -0.001 0.000 2.081 208 R HA -0.226 4.115 4.340 0.002 0.000 0.235 208 R C 2.260 178.560 176.300 -0.000 0.000 1.131 208 R CA 1.750 57.850 56.100 -0.000 0.000 0.960 208 R CB -0.217 30.083 30.300 -0.000 0.000 0.856 208 R HN 0.411 nan 8.270 nan 0.000 0.436 209 Q N 0.266 120.066 119.800 -0.001 0.000 2.084 209 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 209 Q C 2.069 178.068 176.000 -0.001 0.000 0.978 209 Q CA 1.649 57.451 55.803 -0.001 0.000 0.844 209 Q CB 0.078 28.815 28.738 -0.002 0.000 0.898 209 Q HN 0.526 nan 8.270 nan 0.000 0.426 210 Q N -0.544 119.255 119.800 -0.002 0.000 2.061 210 Q HA -0.160 4.181 4.340 0.002 0.000 0.204 210 Q C 2.192 178.191 176.000 -0.001 0.000 0.984 210 Q CA 1.786 57.587 55.803 -0.002 0.000 0.846 210 Q CB -0.029 28.707 28.738 -0.003 0.000 0.902 210 Q HN 0.249 nan 8.270 nan 0.000 0.421 211 V N 1.297 121.210 119.914 -0.000 0.000 2.392 211 V HA -0.268 3.853 4.120 0.002 0.000 0.249 211 V C 1.896 177.992 176.094 0.002 0.000 1.059 211 V CA 1.956 64.257 62.300 0.001 0.000 1.051 211 V CB -0.467 31.357 31.823 0.001 0.000 0.658 211 V HN 0.368 nan 8.190 nan 0.000 0.455 212 E N 0.005 120.207 120.200 0.002 0.000 2.106 212 E HA -0.148 4.203 4.350 0.002 0.000 0.192 212 E C 2.313 178.915 176.600 0.004 0.000 0.984 212 E CA 1.173 57.575 56.400 0.004 0.000 0.806 212 E CB -0.287 29.415 29.700 0.003 0.000 0.750 212 E HN 0.616 nan 8.360 nan 0.000 0.458 213 A N 1.067 123.888 122.820 0.002 0.000 1.898 213 A HA -0.130 4.191 4.320 0.002 0.000 0.216 213 A C 2.162 179.748 177.584 0.004 0.000 1.181 213 A CA 0.891 52.929 52.037 0.001 0.000 0.620 213 A CB -0.543 18.456 19.000 -0.003 0.000 0.819 213 A HN 0.116 nan 8.150 nan 0.000 0.442 214 L N -0.800 120.426 121.223 0.004 0.000 2.046 214 L HA -0.272 4.069 4.340 0.002 0.000 0.208 214 L C 2.879 179.756 176.870 0.012 0.000 1.077 214 L CA 1.650 56.494 54.840 0.006 0.000 0.747 214 L CB -0.655 41.406 42.059 0.003 0.000 0.896 214 L HN 0.469 nan 8.230 nan 0.000 0.432 215 Q N -0.294 119.513 119.800 0.012 0.000 2.112 215 Q HA -0.205 4.137 4.340 0.002 0.000 0.206 215 Q C 2.283 178.299 176.000 0.026 0.000 0.987 215 Q CA 1.615 57.428 55.803 0.017 0.000 0.858 215 Q CB -0.448 28.298 28.738 0.013 0.000 0.905 215 Q HN 0.649 nan 8.270 nan 0.000 0.420 216 G N 0.360 109.174 108.800 0.024 0.000 2.408 216 G HA2 -0.254 3.707 3.960 0.002 0.000 0.217 216 G HA3 -0.254 3.707 3.960 0.002 0.000 0.217 216 G C 1.205 176.138 174.900 0.055 0.000 1.150 216 G CA 0.419 45.539 45.100 0.034 0.000 0.776 216 G HN 0.294 nan 8.290 nan 0.000 0.542 217 Q N -0.186 119.640 119.800 0.043 0.000 2.119 217 Q HA -0.034 4.307 4.340 0.002 0.000 0.201 217 Q C 2.829 178.881 176.000 0.087 0.000 0.972 217 Q CA 1.138 56.978 55.803 0.062 0.000 0.847 217 Q CB -0.191 28.565 28.738 0.030 0.000 0.903 217 Q HN 0.384 nan 8.270 nan 0.000 0.433 218 V N 1.136 121.082 119.914 0.053 0.000 2.295 218 V HA -0.303 3.818 4.120 0.002 0.000 0.246 218 V C 2.367 178.493 176.094 0.052 0.000 1.049 218 V CA 2.077 64.401 62.300 0.041 0.000 1.024 218 V CB -0.653 31.183 31.823 0.023 0.000 0.648 218 V HN 0.428 nan 8.190 nan 0.000 0.447 219 Q N -0.306 119.530 119.800 0.060 0.000 2.112 219 Q HA -0.330 4.011 4.340 0.002 0.000 0.206 219 Q C 2.244 178.291 176.000 0.079 0.000 0.987 219 Q CA 2.565 58.405 55.803 0.062 0.000 0.858 219 Q CB -0.256 28.518 28.738 0.059 0.000 0.905 219 Q HN 0.862 nan 8.270 nan 0.000 0.420 220 H N -0.007 119.078 119.070 0.025 0.000 2.321 220 H HA -0.078 4.479 4.556 0.002 0.000 0.300 220 H C 1.908 177.263 175.328 0.045 0.000 1.087 220 H CA 1.906 57.972 56.048 0.031 0.000 1.319 220 H CB -0.262 29.512 29.762 0.021 0.000 1.379 220 H HN 0.249 nan 8.280 nan 0.000 0.501 221 L N 0.026 121.222 121.223 -0.044 0.000 2.017 221 L HA -0.226 4.115 4.340 0.002 0.000 0.208 221 L C 2.725 179.585 176.870 -0.016 0.000 1.073 221 L CA 1.701 56.496 54.840 -0.075 0.000 0.745 221 L CB -0.492 41.558 42.059 -0.015 0.000 0.894 221 L HN 0.438 nan 8.230 nan 0.000 0.432 222 Q N -0.533 119.282 119.800 0.025 0.000 2.061 222 Q HA -0.242 4.099 4.340 0.002 0.000 0.204 222 Q C 2.407 178.447 176.000 0.067 0.000 0.984 222 Q CA 1.878 57.731 55.803 0.083 0.000 0.846 222 Q CB -0.302 28.471 28.738 0.060 0.000 0.902 222 Q HN 0.581 nan 8.270 nan 0.000 0.421 223 A N 0.938 123.759 122.820 0.003 0.000 1.877 223 A HA -0.155 4.166 4.320 0.002 0.000 0.216 223 A C 2.298 179.873 177.584 -0.014 0.000 1.186 223 A CA 1.708 53.738 52.037 -0.012 0.000 0.620 223 A CB -0.968 18.021 19.000 -0.019 0.000 0.822 223 A HN 0.426 nan 8.150 nan 0.000 0.443 224 A N -1.277 121.494 122.820 -0.082 0.000 1.908 224 A HA -0.084 4.237 4.320 0.002 0.000 0.218 224 A C 2.056 179.753 177.584 0.188 0.000 1.181 224 A CA 1.775 53.807 52.037 -0.009 0.000 0.627 224 A CB -0.733 18.151 19.000 -0.195 0.000 0.818 224 A HN 0.684 nan 8.150 nan 0.000 0.445 225 F N 0.928 120.872 119.950 -0.011 0.000 2.186 225 F HA -0.083 4.445 4.527 0.002 0.000 0.299 225 F C 2.655 178.494 175.800 0.065 0.000 1.090 225 F CA 1.308 59.328 58.000 0.033 0.000 1.307 225 F CB -0.653 38.335 39.000 -0.021 0.000 1.019 225 F HN 0.246 nan 8.300 nan 0.000 0.489 226 S N -0.319 115.334 115.700 -0.077 0.000 2.383 226 S HA -0.305 4.166 4.470 0.002 0.000 0.229 226 S C 2.197 176.706 174.600 -0.152 0.000 1.030 226 S CA 1.786 59.880 58.200 -0.176 0.000 1.002 226 S CB -0.592 62.564 63.200 -0.072 0.000 0.829 226 S HN 0.707 nan 8.310 nan 0.000 0.467 227 Q N -1.198 118.564 119.800 -0.063 0.000 2.046 227 Q HA -0.130 4.211 4.340 0.002 0.000 0.200 227 Q C 1.748 177.663 176.000 -0.140 0.000 0.975 227 Q CA 1.663 57.410 55.803 -0.094 0.000 0.836 227 Q CB -0.303 28.388 28.738 -0.078 0.000 0.896 227 Q HN 0.747 nan 8.270 nan 0.000 0.428 228 Y N 0.893 121.133 120.300 -0.099 0.000 2.333 228 Y HA -0.143 4.408 4.550 0.002 0.000 0.290 228 Y C 2.152 177.971 175.900 -0.136 0.000 1.144 228 Y CA 1.260 59.322 58.100 -0.064 0.000 1.228 228 Y CB 0.143 38.630 38.460 0.044 0.000 0.985 228 Y HN 0.088 nan 8.280 nan 0.000 0.542 229 K N 0.197 120.481 120.400 -0.194 0.000 2.057 229 K HA -0.202 4.119 4.320 0.002 0.000 0.207 229 K C 1.945 178.479 176.600 -0.110 0.000 1.049 229 K CA 1.659 57.800 56.287 -0.242 0.000 0.931 229 K CB -0.152 32.098 32.500 -0.418 0.000 0.714 229 K HN 0.279 nan 8.250 nan 0.000 0.440 230 K N 0.537 120.871 120.400 -0.111 0.000 2.057 230 K HA -0.096 4.225 4.320 0.002 0.000 0.206 230 K C 2.092 178.676 176.600 -0.026 0.000 1.050 230 K CA 1.162 57.408 56.287 -0.068 0.000 0.935 230 K CB -0.116 32.327 32.500 -0.095 0.000 0.715 230 K HN -0.077 nan 8.250 nan 0.000 0.439 231 V N 1.692 121.565 119.914 -0.068 0.000 2.343 231 V HA -0.262 3.859 4.120 0.002 0.000 0.247 231 V C 2.334 178.469 176.094 0.070 0.000 1.051 231 V CA 1.966 64.245 62.300 -0.036 0.000 1.036 231 V CB -0.415 31.299 31.823 -0.181 0.000 0.654 231 V HN 0.408 nan 8.190 nan 0.000 0.451 232 E N 0.079 120.314 120.200 0.058 0.000 2.072 232 E HA -0.172 4.179 4.350 0.002 0.000 0.191 232 E C 2.075 178.712 176.600 0.061 0.000 0.985 232 E CA 1.091 57.534 56.400 0.073 0.000 0.801 232 E CB -0.085 29.659 29.700 0.073 0.000 0.750 232 E HN 0.565 nan 8.360 nan 0.000 0.452 233 L N 0.581 121.840 121.223 0.061 0.000 2.552 233 L HA 0.050 4.391 4.340 0.002 0.000 0.227 233 L C 0.655 177.590 176.870 0.108 0.000 1.146 233 L CA -0.163 54.716 54.840 0.065 0.000 0.858 233 L CB -0.110 41.981 42.059 0.052 0.000 0.969 233 L HN 0.134 nan 8.230 nan 0.000 0.451 234 F N 3.180 123.121 119.950 -0.015 0.000 2.411 234 F HA 0.351 4.880 4.527 0.002 0.000 0.350 234 F C -1.692 174.104 175.800 -0.007 0.000 1.114 234 F CA -2.237 55.755 58.000 -0.013 0.000 1.135 234 F CB 1.026 40.011 39.000 -0.026 0.000 1.120 234 F HN -0.180 nan 8.300 nan 0.000 0.495 235 P HA 0.201 nan 4.420 nan 0.000 0.282 235 P C -0.515 176.630 177.300 -0.258 0.000 1.373 235 P CA 0.247 62.910 63.100 -0.727 0.000 1.001 235 P CB 0.480 31.557 31.700 -1.038 0.000 1.489 236 N N 0.079 118.686 118.700 -0.156 0.000 2.187 236 N HA 0.173 4.914 4.740 0.002 0.000 0.212 236 N C 0.760 176.267 175.510 -0.005 0.000 1.152 236 N CA 0.248 53.252 53.050 -0.078 0.000 0.872 236 N CB 1.278 39.717 38.487 -0.079 0.000 1.025 236 N HN 0.151 nan 8.380 nan 0.000 0.514 237 G N 0.085 108.898 108.800 0.021 0.000 2.511 237 G HA2 0.534 4.495 3.960 0.002 0.000 0.318 237 G HA3 0.534 4.495 3.960 0.002 0.000 0.318 237 G C -1.156 173.801 174.900 0.096 0.000 1.210 237 G CA -0.116 45.028 45.100 0.074 0.000 0.969 237 G HN -0.012 nan 8.290 nan 0.000 0.484 238 Q N -0.207 119.678 119.800 0.142 0.000 2.296 238 Q HA 0.514 4.855 4.340 0.002 0.000 0.254 238 Q C -0.900 175.183 176.000 0.138 0.000 0.936 238 Q CA -0.465 55.429 55.803 0.153 0.000 0.834 238 Q CB 1.881 30.738 28.738 0.200 0.000 1.340 238 Q HN 0.615 nan 8.270 nan 0.000 0.428 239 S N 2.551 118.295 115.700 0.073 0.000 2.525 239 S HA 0.818 5.289 4.470 0.002 0.000 0.278 239 S C -1.309 173.305 174.600 0.022 0.000 1.234 239 S CA -0.393 57.819 58.200 0.020 0.000 1.058 239 S CB 0.968 64.169 63.200 0.001 0.000 0.983 239 S HN 0.634 nan 8.310 nan 0.000 0.495 240 V N 6.069 125.968 119.914 -0.025 0.000 2.610 240 V HA 0.651 4.772 4.120 0.002 0.000 0.298 240 V C 0.577 176.642 176.094 -0.049 0.000 1.067 240 V CA 0.692 62.985 62.300 -0.011 0.000 0.894 240 V CB 0.564 32.416 31.823 0.048 0.000 1.015 240 V HN 1.400 nan 8.190 nan 0.000 0.432 241 G N 6.156 114.937 108.800 -0.032 0.000 2.622 241 G HA2 -0.299 3.662 3.960 0.002 0.000 0.307 241 G HA3 -0.299 3.662 3.960 0.002 0.000 0.307 241 G C 0.423 175.297 174.900 -0.044 0.000 1.226 241 G CA 0.908 45.986 45.100 -0.037 0.000 0.997 241 G HN 0.950 nan 8.290 nan 0.000 0.551 242 E N 0.837 121.005 120.200 -0.054 0.000 2.476 242 E HA 0.198 4.549 4.350 0.002 0.000 0.196 242 E C 0.887 177.442 176.600 -0.075 0.000 1.029 242 E CA 0.053 56.424 56.400 -0.049 0.000 0.896 242 E CB 0.500 30.179 29.700 -0.035 0.000 1.012 242 E HN 0.441 nan 8.360 nan 0.000 0.475 243 K N 1.583 121.904 120.400 -0.131 0.000 2.110 243 K HA 0.425 4.746 4.320 0.002 0.000 0.263 243 K C -0.882 175.570 176.600 -0.248 0.000 0.975 243 K CA -0.389 55.762 56.287 -0.226 0.000 0.895 243 K CB 0.927 33.209 32.500 -0.364 0.000 1.060 243 K HN -0.091 nan 8.250 nan 0.000 0.448 244 I N 4.250 124.688 120.570 -0.220 0.000 2.447 244 I HA 0.276 4.447 4.170 0.002 0.000 0.287 244 I C -1.001 175.044 176.117 -0.119 0.000 1.023 244 I CA -0.876 60.353 61.300 -0.117 0.000 1.083 244 I CB 1.174 39.197 38.000 0.038 0.000 1.245 244 I HN 0.476 nan 8.210 nan 0.000 0.434 245 F N 5.223 125.223 119.950 0.083 0.000 2.394 245 F HA 0.530 5.057 4.527 0.001 0.000 0.340 245 F C 0.342 176.204 175.800 0.104 0.000 1.105 245 F CA -0.508 57.532 58.000 0.068 0.000 1.124 245 F CB 1.115 40.126 39.000 0.018 0.000 1.145 245 F HN 0.305 nan 8.300 nan 0.000 0.505 246 K N 1.106 121.706 120.400 0.335 0.000 2.513 246 K HA 0.377 4.698 4.320 0.002 0.000 0.251 246 K C -0.909 175.769 176.600 0.131 0.000 0.939 246 K CA -0.544 55.874 56.287 0.217 0.000 0.793 246 K CB 1.893 34.529 32.500 0.228 0.000 1.241 246 K HN 0.669 nan 8.250 nan 0.000 0.431 247 T N 1.936 116.509 114.554 0.031 0.000 2.882 247 T HA 0.427 4.778 4.350 0.002 0.000 0.287 247 T C 0.959 175.583 174.700 -0.126 0.000 0.992 247 T CA 0.005 62.069 62.100 -0.060 0.000 1.076 247 T CB 1.239 70.056 68.868 -0.085 0.000 0.961 247 T HN 0.657 nan 8.240 nan 0.000 0.490 248 A N 2.727 125.381 122.820 -0.276 0.000 2.119 248 A HA 0.414 4.735 4.320 0.002 0.000 0.216 248 A C 1.893 179.171 177.584 -0.510 0.000 1.152 248 A CA 0.983 52.734 52.037 -0.477 0.000 0.708 248 A CB -0.957 17.474 19.000 -0.948 0.000 0.805 248 A HN 1.889 nan 8.150 nan 0.000 0.460 249 G N -2.061 106.521 108.800 -0.363 0.000 2.179 249 G HA2 -0.247 3.714 3.960 0.002 0.000 0.260 249 G HA3 -0.247 3.714 3.960 0.002 0.000 0.260 249 G C 0.068 174.935 174.900 -0.055 0.000 0.977 249 G CA 0.595 45.598 45.100 -0.162 0.000 0.641 249 G HN 1.355 nan 8.290 nan 0.000 0.533 250 F N -1.132 118.823 119.950 0.007 0.000 2.675 250 F HA 0.862 5.389 4.527 0.001 0.000 0.324 250 F C 0.008 175.815 175.800 0.012 0.000 1.106 250 F CA -1.679 56.325 58.000 0.007 0.000 0.970 250 F CB 0.991 39.997 39.000 0.011 0.000 1.385 250 F HN 0.599 nan 8.300 nan 0.000 0.489 251 V N -0.438 119.692 119.914 0.360 0.000 2.713 251 V HA 0.858 4.979 4.120 0.002 0.000 0.307 251 V C -0.832 175.440 176.094 0.297 0.000 1.052 251 V CA -0.733 61.704 62.300 0.227 0.000 0.967 251 V CB 1.589 33.477 31.823 0.110 0.000 1.019 251 V HN 0.869 nan 8.190 nan 0.000 0.459 252 K N 2.574 123.127 120.400 0.254 0.000 2.556 252 K HA 0.581 4.902 4.320 0.002 0.000 0.274 252 K C -3.120 173.661 176.600 0.303 0.000 0.966 252 K CA -1.752 54.681 56.287 0.243 0.000 0.865 252 K CB 2.437 35.089 32.500 0.253 0.000 1.444 252 K HN 0.445 nan 8.250 nan 0.000 0.433 253 P HA 0.130 nan 4.420 nan 0.000 0.272 253 P C 0.610 178.038 177.300 0.214 0.000 1.230 253 P CA -0.348 62.939 63.100 0.312 0.000 0.788 253 P CB 0.327 32.134 31.700 0.178 0.000 0.949 254 F N 1.514 121.367 119.950 -0.161 0.000 2.091 254 F HA -0.268 4.260 4.527 0.001 0.000 0.299 254 F C 2.004 177.675 175.800 -0.216 0.000 1.103 254 F CA 2.322 59.994 58.000 -0.547 0.000 1.228 254 F CB -1.055 37.425 39.000 -0.867 0.000 0.984 254 F HN 0.196 nan 8.300 nan 0.000 0.477 255 T N -0.006 114.507 114.554 -0.068 0.000 2.720 255 T HA -0.200 4.151 4.350 0.002 0.000 0.268 255 T C 1.613 176.217 174.700 -0.161 0.000 1.037 255 T CA 1.866 63.896 62.100 -0.117 0.000 1.144 255 T CB -0.271 68.611 68.868 0.024 0.000 0.864 255 T HN 0.248 nan 8.240 nan 0.000 0.444 256 E N 1.100 121.259 120.200 -0.070 0.000 2.106 256 E HA 0.099 4.450 4.350 0.002 0.000 0.192 256 E C 2.358 178.931 176.600 -0.045 0.000 0.984 256 E CA 0.979 57.363 56.400 -0.027 0.000 0.806 256 E CB -0.478 29.244 29.700 0.037 0.000 0.750 256 E HN 0.470 nan 8.360 nan 0.000 0.458 257 A N 0.734 123.508 122.820 -0.077 0.000 1.877 257 A HA -0.295 4.026 4.320 0.002 0.000 0.216 257 A C 2.192 179.654 177.584 -0.203 0.000 1.186 257 A CA 1.843 53.834 52.037 -0.078 0.000 0.620 257 A CB -0.619 18.371 19.000 -0.017 0.000 0.822 257 A HN 0.289 nan 8.150 nan 0.000 0.443 258 Q N -0.971 118.570 119.800 -0.432 0.000 2.084 258 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 258 Q C 2.000 177.871 176.000 -0.214 0.000 0.978 258 Q CA 1.756 57.301 55.803 -0.430 0.000 0.844 258 Q CB -0.240 28.081 28.738 -0.694 0.000 0.898 258 Q HN 0.542 nan 8.270 nan 0.000 0.426 259 L N 0.472 121.599 121.223 -0.161 0.000 2.083 259 L HA -0.150 4.191 4.340 0.002 0.000 0.209 259 L C 2.046 178.895 176.870 -0.035 0.000 1.083 259 L CA 1.444 56.238 54.840 -0.077 0.000 0.752 259 L CB -0.370 41.659 42.059 -0.050 0.000 0.899 259 L HN 0.301 nan 8.230 nan 0.000 0.433 260 L N -1.602 119.610 121.223 -0.019 0.000 2.012 260 L HA -0.313 4.028 4.340 0.002 0.000 0.210 260 L C 2.584 179.470 176.870 0.026 0.000 1.073 260 L CA 1.664 56.523 54.840 0.032 0.000 0.748 260 L CB -0.678 41.427 42.059 0.076 0.000 0.891 260 L HN 0.406 nan 8.230 nan 0.000 0.431 261 c N -0.792 117.791 118.600 -0.029 0.000 2.453 261 c HA -0.158 4.413 4.570 0.002 0.000 0.277 261 c C 3.092 177.154 174.090 -0.047 0.000 1.262 261 c CA 1.395 57.686 56.329 -0.064 0.000 1.718 261 c CB -1.154 41.265 42.510 -0.151 0.000 2.031 261 c HN 0.682 nan 8.230 nan 0.000 0.480 262 T N -0.616 113.906 114.554 -0.052 0.000 2.777 262 T HA -0.230 4.121 4.350 0.002 0.000 0.266 262 T C 1.633 176.339 174.700 0.010 0.000 1.040 262 T CA 1.485 63.567 62.100 -0.031 0.000 1.141 262 T CB -0.545 68.300 68.868 -0.039 0.000 0.868 262 T HN 0.642 nan 8.240 nan 0.000 0.444 263 Q N 0.895 120.706 119.800 0.018 0.000 2.224 263 Q HA 0.163 4.504 4.340 0.002 0.000 0.203 263 Q C 2.466 178.507 176.000 0.067 0.000 0.970 263 Q CA 1.141 56.965 55.803 0.036 0.000 0.865 263 Q CB -0.321 28.435 28.738 0.030 0.000 0.922 263 Q HN 0.759 nan 8.270 nan 0.000 0.445 264 A N -0.175 122.709 122.820 0.107 0.000 2.238 264 A HA 0.260 4.581 4.320 0.002 0.000 0.208 264 A C 1.432 179.167 177.584 0.253 0.000 1.177 264 A CA 0.812 52.959 52.037 0.184 0.000 0.804 264 A CB -0.222 18.950 19.000 0.286 0.000 0.823 264 A HN 0.448 nan 8.150 nan 0.000 0.482 265 G N -2.639 106.260 108.800 0.165 0.000 2.141 265 G HA2 0.001 3.962 3.960 0.002 0.000 0.231 265 G HA3 0.001 3.962 3.960 0.002 0.000 0.231 265 G C 0.696 175.688 174.900 0.153 0.000 0.984 265 G CA 0.393 45.584 45.100 0.152 0.000 0.660 265 G HN 1.387 nan 8.290 nan 0.000 0.525 266 G N -0.917 107.905 108.800 0.036 0.000 3.211 266 G HA2 0.882 4.843 3.960 0.002 0.000 0.167 266 G HA3 0.882 4.843 3.960 0.002 0.000 0.167 266 G C -0.300 174.457 174.900 -0.240 0.000 1.212 266 G CA 0.515 45.443 45.100 -0.287 0.000 0.928 266 G HN 1.317 nan 8.290 nan 0.000 0.607 267 Q N -1.601 118.003 119.800 -0.327 0.000 2.685 267 Q HA 0.539 4.880 4.340 0.002 0.000 0.301 267 Q C -1.373 174.515 176.000 -0.187 0.000 0.924 267 Q CA -0.917 54.773 55.803 -0.189 0.000 0.755 267 Q CB 1.197 29.872 28.738 -0.106 0.000 1.470 267 Q HN 0.396 nan 8.270 nan 0.000 0.434 268 L N 1.593 122.751 121.223 -0.109 0.000 2.483 268 L HA 0.350 4.691 4.340 0.002 0.000 0.276 268 L C 0.470 177.341 176.870 0.002 0.000 1.213 268 L CA 0.017 54.820 54.840 -0.062 0.000 0.843 268 L CB 0.545 42.580 42.059 -0.040 0.000 1.107 268 L HN 0.878 nan 8.230 nan 0.000 0.487 269 A N 2.555 125.400 122.820 0.041 0.000 2.591 269 A HA 0.119 4.440 4.320 0.002 0.000 0.244 269 A C 0.293 177.949 177.584 0.120 0.000 1.031 269 A CA 0.319 52.448 52.037 0.153 0.000 0.767 269 A CB -0.219 18.770 19.000 -0.020 0.000 0.942 269 A HN 0.643 nan 8.150 nan 0.000 0.514 270 S N 5.190 121.022 115.700 0.220 0.000 2.158 270 S HA 0.389 4.860 4.470 0.002 0.000 0.160 270 S C -2.891 171.861 174.600 0.253 0.000 1.693 270 S CA -0.854 57.464 58.200 0.196 0.000 1.251 270 S CB 0.772 64.070 63.200 0.164 0.000 1.153 270 S HN 0.615 nan 8.310 nan 0.000 0.439 271 P HA 0.216 nan 4.420 nan 0.000 0.267 271 P C 0.117 177.606 177.300 0.314 0.000 1.209 271 P CA -0.115 63.175 63.100 0.316 0.000 0.763 271 P CB 0.452 32.347 31.700 0.325 0.000 0.816 272 R N 1.093 121.676 120.500 0.138 0.000 2.468 272 R HA 0.248 4.589 4.340 0.002 0.000 0.280 272 R C 0.297 176.563 176.300 -0.056 0.000 0.963 272 R CA 0.024 56.202 56.100 0.129 0.000 1.083 272 R CB 0.261 30.583 30.300 0.038 0.000 1.200 272 R HN 0.606 nan 8.270 nan 0.000 0.541 273 S N -2.423 113.036 115.700 -0.402 0.000 2.587 273 S HA 0.455 4.926 4.470 0.002 0.000 0.269 273 S C 0.463 174.444 174.600 -1.031 0.000 1.154 273 S CA -0.463 57.360 58.200 -0.627 0.000 0.824 273 S CB 1.459 64.519 63.200 -0.234 0.000 1.118 273 S HN -0.035 nan 8.310 nan 0.000 0.462 274 A N 1.110 123.465 122.820 -0.775 0.000 1.933 274 A HA 0.265 4.587 4.320 0.002 0.000 0.218 274 A C 2.293 179.769 177.584 -0.180 0.000 1.175 274 A CA 2.123 53.932 52.037 -0.380 0.000 0.628 274 A CB -1.592 17.381 19.000 -0.046 0.000 0.814 274 A HN 1.617 nan 8.150 nan 0.000 0.444 275 A N -0.153 122.583 122.820 -0.140 0.000 1.877 275 A HA -0.189 4.132 4.320 0.002 0.000 0.216 275 A C 1.949 179.527 177.584 -0.010 0.000 1.186 275 A CA 1.655 53.660 52.037 -0.053 0.000 0.620 275 A CB -0.544 18.433 19.000 -0.040 0.000 0.822 275 A HN 0.629 nan 8.150 nan 0.000 0.443 276 E N -0.721 119.465 120.200 -0.023 0.000 2.077 276 E HA -0.212 4.139 4.350 0.002 0.000 0.193 276 E C 1.970 178.660 176.600 0.150 0.000 0.989 276 E CA 1.228 57.709 56.400 0.135 0.000 0.800 276 E CB -0.232 29.550 29.700 0.136 0.000 0.746 276 E HN 0.689 nan 8.360 nan 0.000 0.452 277 N N 0.591 119.303 118.700 0.020 0.000 2.166 277 N HA -0.137 4.604 4.740 0.002 0.000 0.186 277 N C 1.629 177.169 175.510 0.051 0.000 1.019 277 N CA 1.334 54.437 53.050 0.087 0.000 0.856 277 N CB -0.026 38.583 38.487 0.203 0.000 0.993 277 N HN 0.130 nan 8.380 nan 0.000 0.426 278 A N 0.032 122.874 122.820 0.036 0.000 1.930 278 A HA 0.111 4.432 4.320 0.002 0.000 0.217 278 A C 2.267 179.869 177.584 0.031 0.000 1.175 278 A CA 1.608 53.665 52.037 0.034 0.000 0.627 278 A CB -0.990 18.027 19.000 0.028 0.000 0.815 278 A HN 0.414 nan 8.150 nan 0.000 0.443 279 A N -0.397 122.462 122.820 0.065 0.000 1.898 279 A HA 0.019 4.340 4.320 0.002 0.000 0.216 279 A C 2.096 179.683 177.584 0.006 0.000 1.181 279 A CA 1.622 53.722 52.037 0.104 0.000 0.620 279 A CB -0.609 18.534 19.000 0.238 0.000 0.819 279 A HN 0.672 nan 8.150 nan 0.000 0.442 280 L N 0.046 121.150 121.223 -0.199 0.000 2.046 280 L HA -0.206 4.135 4.340 0.002 0.000 0.208 280 L C 2.469 179.194 176.870 -0.241 0.000 1.077 280 L CA 2.654 57.162 54.840 -0.553 0.000 0.747 280 L CB -0.815 40.727 42.059 -0.863 0.000 0.896 280 L HN 0.615 nan 8.230 nan 0.000 0.432 281 Q N -0.981 118.751 119.800 -0.114 0.000 2.135 281 Q HA -0.275 4.066 4.340 0.002 0.000 0.204 281 Q C 2.142 178.123 176.000 -0.031 0.000 0.981 281 Q CA 2.000 57.777 55.803 -0.044 0.000 0.856 281 Q CB -0.106 28.640 28.738 0.013 0.000 0.902 281 Q HN 0.700 nan 8.270 nan 0.000 0.425 282 Q N 0.089 119.877 119.800 -0.021 0.000 2.096 282 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 282 Q C 2.268 178.261 176.000 -0.010 0.000 0.982 282 Q CA 1.372 57.175 55.803 -0.001 0.000 0.850 282 Q CB -0.089 28.661 28.738 0.020 0.000 0.901 282 Q HN 0.438 nan 8.270 nan 0.000 0.422 283 L N -0.125 121.079 121.223 -0.031 0.000 1.994 283 L HA -0.198 4.143 4.340 0.002 0.000 0.208 283 L C 2.380 179.220 176.870 -0.049 0.000 1.071 283 L CA 0.922 55.739 54.840 -0.039 0.000 0.745 283 L CB -0.412 41.611 42.059 -0.060 0.000 0.892 283 L HN 0.125 nan 8.230 nan 0.000 0.431 284 V N -0.668 119.206 119.914 -0.067 0.000 2.332 284 V HA -0.292 3.829 4.120 0.002 0.000 0.248 284 V C 2.408 178.489 176.094 -0.023 0.000 1.055 284 V CA 1.615 63.883 62.300 -0.053 0.000 1.038 284 V CB -0.249 31.539 31.823 -0.058 0.000 0.651 284 V HN 0.211 nan 8.190 nan 0.000 0.450 285 V N 0.057 119.964 119.914 -0.012 0.000 2.295 285 V HA -0.267 3.854 4.120 0.002 0.000 0.246 285 V C 2.696 178.788 176.094 -0.003 0.000 1.049 285 V CA 2.101 64.401 62.300 0.001 0.000 1.024 285 V CB -1.077 30.751 31.823 0.008 0.000 0.648 285 V HN 0.576 nan 8.190 nan 0.000 0.447 286 A N -0.533 122.283 122.820 -0.007 0.000 1.940 286 A HA -0.205 4.116 4.320 0.002 0.000 0.219 286 A C 2.128 179.702 177.584 -0.017 0.000 1.176 286 A CA 1.671 53.703 52.037 -0.008 0.000 0.631 286 A CB -0.327 18.668 19.000 -0.008 0.000 0.814 286 A HN 0.432 nan 8.150 nan 0.000 0.446 287 K N -1.022 119.363 120.400 -0.024 0.000 2.426 287 K HA 0.010 4.331 4.320 0.002 0.000 0.193 287 K C 0.455 177.045 176.600 -0.017 0.000 1.028 287 K CA 0.468 56.739 56.287 -0.027 0.000 1.047 287 K CB -0.382 32.095 32.500 -0.039 0.000 0.821 287 K HN 0.508 nan 8.250 nan 0.000 0.513 288 N N 2.146 120.839 118.700 -0.012 0.000 2.721 288 N HA -0.193 4.548 4.740 0.002 0.000 0.249 288 N C -1.390 174.117 175.510 -0.005 0.000 1.072 288 N CA 0.768 53.815 53.050 -0.005 0.000 0.710 288 N CB -0.717 37.767 38.487 -0.004 0.000 0.993 288 N HN 0.305 nan 8.380 nan 0.000 0.547 289 E N -0.791 119.403 120.200 -0.011 0.000 2.278 289 E HA 0.511 4.862 4.350 0.002 0.000 0.272 289 E C -0.422 176.163 176.600 -0.025 0.000 0.890 289 E CA -0.536 55.855 56.400 -0.015 0.000 0.770 289 E CB 1.451 31.138 29.700 -0.023 0.000 1.212 289 E HN 0.356 nan 8.360 nan 0.000 0.415 290 A N 2.089 124.905 122.820 -0.007 0.000 2.520 290 A HA 0.470 4.791 4.320 0.002 0.000 0.235 290 A C -0.044 177.459 177.584 -0.135 0.000 1.065 290 A CA 0.448 52.468 52.037 -0.028 0.000 0.764 290 A CB 0.313 19.343 19.000 0.049 0.000 1.002 290 A HN 0.606 nan 8.150 nan 0.000 0.502 291 A N 1.250 123.966 122.820 -0.174 0.000 2.380 291 A HA 0.746 5.067 4.320 0.002 0.000 0.315 291 A C -0.658 176.799 177.584 -0.212 0.000 1.101 291 A CA -0.592 51.330 52.037 -0.192 0.000 0.771 291 A CB 0.531 19.446 19.000 -0.141 0.000 1.287 291 A HN 0.645 nan 8.150 nan 0.000 0.436 292 F N 0.828 120.740 119.950 -0.064 0.000 2.418 292 F HA 0.422 4.951 4.527 0.003 0.000 0.341 292 F C 0.691 176.429 175.800 -0.103 0.000 1.120 292 F CA -0.069 57.908 58.000 -0.037 0.000 1.232 292 F CB 0.588 39.650 39.000 0.105 0.000 1.175 292 F HN 0.361 nan 8.300 nan 0.000 0.569 293 L N 1.403 122.681 121.223 0.092 0.000 2.440 293 L HA 0.312 4.653 4.340 0.002 0.000 0.262 293 L C 1.317 178.254 176.870 0.111 0.000 1.072 293 L CA -0.416 54.384 54.840 -0.067 0.000 0.798 293 L CB 1.105 42.922 42.059 -0.402 0.000 1.307 293 L HN 0.688 nan 8.230 nan 0.000 0.475 294 S N -0.819 114.936 115.700 0.092 0.000 2.489 294 S HA 0.067 4.538 4.470 0.002 0.000 0.228 294 S C 0.573 175.311 174.600 0.230 0.000 0.995 294 S CA 0.068 58.387 58.200 0.199 0.000 0.934 294 S CB -0.142 63.151 63.200 0.155 0.000 0.771 294 S HN 0.419 nan 8.310 nan 0.000 0.522 295 M N 2.859 122.518 119.600 0.097 0.000 2.235 295 M HA 0.471 4.952 4.480 0.002 0.000 0.351 295 M C 0.255 176.632 176.300 0.128 0.000 1.178 295 M CA 0.205 55.554 55.300 0.082 0.000 1.143 295 M CB 1.452 34.044 32.600 -0.015 0.000 1.530 295 M HN 0.355 nan 8.290 nan 0.000 0.461 296 T N -2.515 112.103 114.554 0.106 0.000 2.883 296 T HA 0.589 4.940 4.350 0.002 0.000 0.301 296 T C -0.758 173.741 174.700 -0.335 0.000 1.158 296 T CA -0.982 61.090 62.100 -0.047 0.000 1.007 296 T CB 1.523 70.231 68.868 -0.267 0.000 1.186 296 T HN 0.738 nan 8.240 nan 0.000 0.499 297 D N 0.446 120.356 120.400 -0.816 0.000 2.755 297 D HA 0.241 4.882 4.640 0.002 0.000 0.257 297 D C 0.901 176.945 176.300 -0.427 0.000 1.291 297 D CA -0.515 52.994 54.000 -0.820 0.000 0.836 297 D CB 0.127 40.108 40.800 -1.365 0.000 1.059 297 D HN 0.350 nan 8.370 nan 0.000 0.486 298 S N 0.360 115.884 115.700 -0.293 0.000 2.402 298 S HA -0.132 4.339 4.470 0.002 0.000 0.229 298 S C 1.641 176.157 174.600 -0.140 0.000 1.021 298 S CA 0.823 58.908 58.200 -0.192 0.000 0.974 298 S CB 0.169 63.277 63.200 -0.154 0.000 0.800 298 S HN 0.444 nan 8.310 nan 0.000 0.484 299 K N 0.555 120.876 120.400 -0.131 0.000 2.021 299 K HA 0.007 4.328 4.320 0.002 0.000 0.205 299 K C -0.272 176.272 176.600 -0.094 0.000 1.047 299 K CA 1.017 57.251 56.287 -0.089 0.000 0.943 299 K CB 0.154 32.615 32.500 -0.065 0.000 0.725 299 K HN 0.148 nan 8.250 nan 0.000 0.439 300 T N 1.597 116.078 114.554 -0.121 0.000 2.864 300 T HA 0.098 4.449 4.350 0.002 0.000 0.299 300 T C -1.493 173.113 174.700 -0.158 0.000 1.011 300 T CA -0.633 61.401 62.100 -0.110 0.000 0.975 300 T CB 1.579 70.400 68.868 -0.079 0.000 0.962 300 T HN 0.145 nan 8.240 nan 0.000 0.448 301 E N 2.000 122.114 120.200 -0.143 0.000 2.652 301 E HA 0.299 4.650 4.350 0.002 0.000 0.255 301 E C 1.378 177.887 176.600 -0.151 0.000 0.952 301 E CA 1.673 57.974 56.400 -0.164 0.000 0.947 301 E CB -0.372 29.263 29.700 -0.108 0.000 0.912 301 E HN 0.919 nan 8.360 nan 0.000 0.489 302 G N 4.389 113.068 108.800 -0.202 0.000 2.213 302 G HA2 -0.275 3.686 3.960 0.002 0.000 0.236 302 G HA3 -0.275 3.686 3.960 0.002 0.000 0.236 302 G C -0.087 174.779 174.900 -0.056 0.000 0.991 302 G CA 0.282 45.325 45.100 -0.095 0.000 0.629 302 G HN 0.494 nan 8.290 nan 0.000 0.517 303 K N 0.598 120.902 120.400 -0.161 0.000 2.404 303 K HA 0.534 4.855 4.320 0.002 0.000 0.257 303 K C -0.833 175.676 176.600 -0.152 0.000 1.026 303 K CA -0.596 55.648 56.287 -0.070 0.000 0.951 303 K CB 0.661 33.126 32.500 -0.057 0.000 1.203 303 K HN 0.101 nan 8.250 nan 0.000 0.446 304 F N 1.672 121.637 119.950 0.025 0.000 2.412 304 F HA 0.165 4.693 4.527 0.002 0.000 0.348 304 F C 1.253 177.016 175.800 -0.062 0.000 1.102 304 F CA 0.110 58.120 58.000 0.017 0.000 1.196 304 F CB 1.292 40.374 39.000 0.137 0.000 1.144 304 F HN 0.393 nan 8.300 nan 0.000 0.541 305 T N -0.132 114.441 114.554 0.032 0.000 2.896 305 T HA 0.555 4.906 4.350 0.002 0.000 0.297 305 T C -0.837 173.807 174.700 -0.094 0.000 1.108 305 T CA -0.926 61.137 62.100 -0.063 0.000 1.004 305 T CB 0.950 69.823 68.868 0.007 0.000 1.159 305 T HN 0.245 nan 8.240 nan 0.000 0.499 306 Y N 1.210 121.578 120.300 0.113 0.000 2.296 306 Y HA 0.304 4.855 4.550 0.001 0.000 0.343 306 Y C -1.236 174.708 175.900 0.072 0.000 1.292 306 Y CA -1.738 56.417 58.100 0.091 0.000 1.490 306 Y CB -0.248 38.258 38.460 0.077 0.000 1.359 306 Y HN 0.439 nan 8.280 nan 0.000 0.599 307 P HA -0.190 nan 4.420 nan 0.000 0.217 307 P C 1.410 178.781 177.300 0.118 0.000 1.148 307 P CA 2.445 65.632 63.100 0.145 0.000 0.828 307 P CB -0.191 31.573 31.700 0.107 0.000 0.783 308 T N -5.054 109.584 114.554 0.139 0.000 2.962 308 T HA 0.107 4.458 4.350 0.002 0.000 0.270 308 T C 1.651 176.413 174.700 0.104 0.000 1.088 308 T CA 1.245 63.405 62.100 0.100 0.000 1.127 308 T CB -0.930 67.987 68.868 0.081 0.000 0.883 308 T HN 0.263 nan 8.240 nan 0.000 0.493 309 G N 1.164 110.045 108.800 0.135 0.000 2.195 309 G HA2 -0.224 3.737 3.960 0.002 0.000 0.224 309 G HA3 -0.224 3.737 3.960 0.002 0.000 0.224 309 G C -0.130 174.841 174.900 0.118 0.000 0.990 309 G CA 0.155 45.314 45.100 0.099 0.000 0.639 309 G HN 0.986 nan 8.290 nan 0.000 0.514 310 E N 1.548 121.862 120.200 0.190 0.000 2.366 310 E HA 0.552 4.903 4.350 0.002 0.000 0.266 310 E C 0.363 177.102 176.600 0.231 0.000 1.051 310 E CA 0.090 56.621 56.400 0.218 0.000 0.884 310 E CB 0.629 30.475 29.700 0.244 0.000 1.006 310 E HN 0.159 nan 8.360 nan 0.000 0.417 311 S N 2.757 118.553 115.700 0.160 0.000 2.584 311 S HA 0.132 4.603 4.470 0.002 0.000 0.270 311 S C 0.457 175.133 174.600 0.126 0.000 1.346 311 S CA -0.619 57.642 58.200 0.101 0.000 1.018 311 S CB 0.332 63.592 63.200 0.100 0.000 0.899 311 S HN 0.422 nan 8.310 nan 0.000 0.542 312 L N 2.212 123.437 121.223 0.004 0.000 2.525 312 L HA 0.041 4.382 4.340 0.002 0.000 0.278 312 L C 1.393 178.407 176.870 0.239 0.000 1.218 312 L CA -0.262 54.601 54.840 0.039 0.000 0.878 312 L CB 0.139 42.226 42.059 0.047 0.000 1.127 312 L HN 0.670 nan 8.230 nan 0.000 0.492 313 V N 0.959 121.109 119.914 0.393 0.000 3.660 313 V HA 0.184 4.305 4.120 0.002 0.000 0.276 313 V C -0.130 176.133 176.094 0.283 0.000 1.317 313 V CA 0.082 62.552 62.300 0.284 0.000 1.097 313 V CB -0.400 31.575 31.823 0.253 0.000 0.863 313 V HN 0.699 nan 8.190 nan 0.000 0.438 314 Y N 0.757 121.146 120.300 0.147 0.000 2.558 314 Y HA 0.687 5.237 4.550 0.001 0.000 0.333 314 Y C -0.803 175.029 175.900 -0.113 0.000 1.125 314 Y CA -0.115 58.000 58.100 0.025 0.000 1.039 314 Y CB 1.914 40.410 38.460 0.061 0.000 1.331 314 Y HN 0.237 nan 8.280 nan 0.000 0.456 315 S N 3.117 118.040 115.700 -1.295 0.000 2.579 315 S HA 0.475 4.946 4.470 0.002 0.000 0.272 315 S C -1.592 171.708 174.600 -2.168 0.000 1.141 315 S CA -0.950 56.155 58.200 -1.825 0.000 0.843 315 S CB 1.871 64.430 63.200 -1.067 0.000 1.122 315 S HN 0.670 nan 8.310 nan 0.000 0.468 316 N N 0.312 117.425 118.700 -2.644 0.000 2.642 316 N HA 0.312 5.053 4.740 0.002 0.000 0.308 316 N C -1.661 173.235 175.510 -1.023 0.000 1.914 316 N CA -0.588 51.552 53.050 -1.517 0.000 0.893 316 N CB 0.052 37.885 38.487 -1.089 0.000 1.322 316 N HN 0.727 nan 8.380 nan 0.000 0.490 317 W N 1.726 122.661 121.300 -0.610 0.000 2.295 317 W HA 0.295 4.956 4.660 0.001 0.000 0.335 317 W C 1.162 177.597 176.519 -0.140 0.000 1.351 317 W CA -0.724 56.467 57.345 -0.255 0.000 1.273 317 W CB 0.445 29.784 29.460 -0.202 0.000 1.214 317 W HN 0.196 nan 8.180 nan 0.000 0.563 318 A N 5.610 128.582 122.820 0.253 0.000 2.448 318 A HA 0.270 4.591 4.320 0.002 0.000 0.239 318 A C -2.126 175.549 177.584 0.150 0.000 1.080 318 A CA -1.197 50.960 52.037 0.200 0.000 0.779 318 A CB -0.487 18.689 19.000 0.293 0.000 1.026 318 A HN 0.411 nan 8.150 nan 0.000 0.499 319 P HA 0.239 nan 4.420 nan 0.000 0.262 319 P C 0.998 178.322 177.300 0.039 0.000 1.182 319 P CA 1.937 65.067 63.100 0.051 0.000 0.761 319 P CB 0.542 32.264 31.700 0.037 0.000 0.795 320 G N 1.499 110.299 108.800 -0.000 0.000 2.225 320 G HA2 -0.186 3.775 3.960 0.002 0.000 0.254 320 G HA3 -0.186 3.775 3.960 0.002 0.000 0.254 320 G C 0.097 174.956 174.900 -0.068 0.000 0.988 320 G CA -0.265 44.819 45.100 -0.027 0.000 0.625 320 G HN 0.519 nan 8.290 nan 0.000 0.527 321 E N 1.463 121.623 120.200 -0.067 0.000 2.248 321 E HA 0.501 4.852 4.350 0.002 0.000 0.272 321 E C -2.343 173.878 176.600 -0.631 0.000 1.008 321 E CA -1.848 54.440 56.400 -0.187 0.000 0.856 321 E CB 1.655 31.396 29.700 0.068 0.000 1.120 321 E HN 0.280 nan 8.360 nan 0.000 0.397 322 P HA 0.146 nan 4.420 nan 0.000 0.278 322 P C -0.041 177.083 177.300 -0.294 0.000 1.238 322 P CA -0.253 62.435 63.100 -0.686 0.000 0.794 322 P CB 0.725 31.885 31.700 -0.901 0.000 0.955 323 N N 0.288 118.910 118.700 -0.130 0.000 2.143 323 N HA -0.012 4.729 4.740 0.002 0.000 0.222 323 N C 0.004 175.498 175.510 -0.026 0.000 1.264 323 N CA -0.136 52.873 53.050 -0.069 0.000 0.897 323 N CB -0.739 37.724 38.487 -0.040 0.000 1.092 323 N HN 0.268 nan 8.380 nan 0.000 0.516 324 D N 0.960 121.359 120.400 -0.001 0.000 2.697 324 D HA -0.242 4.399 4.640 0.002 0.000 0.235 324 D C -0.948 175.359 176.300 0.012 0.000 1.167 324 D CA 0.737 54.746 54.000 0.016 0.000 0.656 324 D CB -1.324 39.474 40.800 -0.004 0.000 1.025 324 D HN 0.490 nan 8.370 nan 0.000 0.419 325 D N -0.423 119.991 120.400 0.023 0.000 2.533 325 D HA 0.345 4.987 4.640 0.002 0.000 0.236 325 D C 1.712 178.024 176.300 0.021 0.000 1.137 325 D CA 1.929 55.943 54.000 0.023 0.000 0.867 325 D CB 0.135 40.958 40.800 0.037 0.000 1.170 325 D HN 0.536 nan 8.370 nan 0.000 0.474 326 G N 2.556 111.365 108.800 0.014 0.000 2.166 326 G HA2 -0.213 3.748 3.960 0.002 0.000 0.260 326 G HA3 -0.213 3.748 3.960 0.002 0.000 0.260 326 G C 1.055 175.958 174.900 0.006 0.000 0.986 326 G CA 0.597 45.703 45.100 0.011 0.000 0.683 326 G HN 1.639 nan 8.290 nan 0.000 0.527 327 G N -1.299 107.502 108.800 0.002 0.000 2.198 327 G HA2 0.107 4.068 3.960 0.002 0.000 0.260 327 G HA3 0.107 4.068 3.960 0.002 0.000 0.260 327 G C 0.614 175.510 174.900 -0.007 0.000 1.025 327 G CA 1.522 46.618 45.100 -0.007 0.000 0.769 327 G HN 2.442 nan 8.290 nan 0.000 0.507 328 S N -1.537 114.164 115.700 0.003 0.000 2.686 328 S HA 0.486 4.957 4.470 0.002 0.000 0.223 328 S C -0.521 174.090 174.600 0.018 0.000 0.885 328 S CA -0.385 57.817 58.200 0.003 0.000 1.115 328 S CB 0.587 63.791 63.200 0.008 0.000 1.459 328 S HN 0.404 nan 8.310 nan 0.000 0.444 329 E N 0.972 121.187 120.200 0.026 0.000 2.267 329 E HA 0.326 4.677 4.350 0.002 0.000 0.248 329 E C -0.974 175.668 176.600 0.070 0.000 0.899 329 E CA -0.449 55.988 56.400 0.061 0.000 0.764 329 E CB 1.190 30.944 29.700 0.089 0.000 1.227 329 E HN 0.185 nan 8.360 nan 0.000 0.421 330 D N 0.852 121.260 120.400 0.014 0.000 2.441 330 D HA 0.104 4.745 4.640 0.002 0.000 0.210 330 D C 0.098 176.379 176.300 -0.031 0.000 1.102 330 D CA 0.132 54.097 54.000 -0.058 0.000 0.840 330 D CB 0.454 41.156 40.800 -0.164 0.000 0.990 330 D HN 0.256 nan 8.370 nan 0.000 0.505 331 c N -0.072 118.518 118.600 -0.017 0.000 2.451 331 c HA 0.751 5.322 4.570 0.002 0.000 0.391 331 c C 0.072 174.262 174.090 0.167 0.000 1.286 331 c CA -0.646 55.626 56.329 -0.095 0.000 1.935 331 c CB 2.021 44.299 42.510 -0.387 0.000 2.188 331 c HN -0.091 nan 8.230 nan 0.000 0.523 332 V N 1.395 121.390 119.914 0.135 0.000 2.686 332 V HA 0.442 4.563 4.120 0.002 0.000 0.306 332 V C -0.536 175.572 176.094 0.024 0.000 1.065 332 V CA -0.431 61.893 62.300 0.041 0.000 0.894 332 V CB 1.649 33.350 31.823 -0.204 0.000 1.004 332 V HN 0.993 nan 8.190 nan 0.000 0.424 333 E N 4.749 124.876 120.200 -0.122 0.000 2.207 333 E HA 0.746 5.097 4.350 0.002 0.000 0.270 333 E C -1.017 175.297 176.600 -0.476 0.000 0.927 333 E CA -0.802 55.434 56.400 -0.273 0.000 0.799 333 E CB 3.143 32.670 29.700 -0.289 0.000 1.172 333 E HN 0.628 nan 8.360 nan 0.000 0.404 334 I N 3.049 123.366 120.570 -0.422 0.000 2.377 334 I HA 0.337 4.508 4.170 0.002 0.000 0.293 334 I C -1.117 174.880 176.117 -0.200 0.000 0.987 334 I CA -0.936 60.153 61.300 -0.352 0.000 1.185 334 I CB 0.471 38.303 38.000 -0.280 0.000 1.341 334 I HN 0.514 nan 8.210 nan 0.000 0.455 335 F N 3.742 123.703 119.950 0.019 0.000 2.368 335 F HA 0.217 4.745 4.527 0.002 0.000 0.308 335 F C 2.091 177.891 175.800 -0.001 0.000 1.198 335 F CA -0.558 57.445 58.000 0.005 0.000 1.130 335 F CB 0.448 39.466 39.000 0.030 0.000 1.300 335 F HN 0.576 nan 8.300 nan 0.000 0.537 336 T N -2.361 112.323 114.554 0.216 0.000 2.977 336 T HA -0.183 4.168 4.350 0.002 0.000 0.271 336 T C 1.079 175.839 174.700 0.100 0.000 1.105 336 T CA 1.253 63.414 62.100 0.102 0.000 1.116 336 T CB -0.665 68.234 68.868 0.051 0.000 0.878 336 T HN 0.556 nan 8.240 nan 0.000 0.509 337 N N 1.330 120.117 118.700 0.146 0.000 2.398 337 N HA 0.227 4.968 4.740 0.002 0.000 0.188 337 N C 1.539 177.129 175.510 0.134 0.000 1.122 337 N CA 0.600 53.720 53.050 0.117 0.000 0.866 337 N CB -0.453 38.094 38.487 0.100 0.000 0.970 337 N HN 0.608 nan 8.380 nan 0.000 0.462 338 G N -0.502 108.393 108.800 0.160 0.000 2.199 338 G HA2 -0.282 3.679 3.960 0.002 0.000 0.254 338 G HA3 -0.282 3.679 3.960 0.002 0.000 0.254 338 G C -0.054 174.968 174.900 0.204 0.000 0.982 338 G CA 0.255 45.446 45.100 0.152 0.000 0.632 338 G HN 0.379 nan 8.290 nan 0.000 0.529 339 K N -0.253 120.281 120.400 0.224 0.000 2.168 339 K HA 0.433 4.754 4.320 0.002 0.000 0.258 339 K C -0.016 176.704 176.600 0.198 0.000 1.010 339 K CA -0.367 56.035 56.287 0.191 0.000 0.929 339 K CB 0.607 33.261 32.500 0.256 0.000 0.998 339 K HN 0.215 nan 8.250 nan 0.000 0.479 340 W N 0.567 121.724 121.300 -0.238 0.000 2.516 340 W HA 0.351 5.013 4.660 0.003 0.000 0.343 340 W C 0.322 176.742 176.519 -0.166 0.000 1.094 340 W CA -0.769 56.340 57.345 -0.393 0.000 1.250 340 W CB 0.143 29.194 29.460 -0.683 0.000 1.308 340 W HN 0.519 nan 8.180 nan 0.000 0.588 341 N N 1.531 120.232 118.700 0.001 0.000 2.369 341 N HA 0.142 4.883 4.740 0.002 0.000 0.287 341 N C -1.390 174.238 175.510 0.197 0.000 1.067 341 N CA -0.477 52.661 53.050 0.147 0.000 0.888 341 N CB 1.233 39.712 38.487 -0.015 0.000 1.616 341 N HN 0.346 nan 8.380 nan 0.000 0.482 342 D N 1.460 122.022 120.400 0.270 0.000 2.372 342 D HA 0.370 5.011 4.640 0.002 0.000 0.243 342 D C -0.191 176.210 176.300 0.168 0.000 1.121 342 D CA 0.053 54.188 54.000 0.225 0.000 0.898 342 D CB 1.320 42.258 40.800 0.230 0.000 1.202 342 D HN 0.537 nan 8.370 nan 0.000 0.428 343 R N 0.320 120.927 120.500 0.178 0.000 2.680 343 R HA 0.601 4.942 4.340 0.002 0.000 0.269 343 R C -1.499 174.901 176.300 0.167 0.000 1.026 343 R CA -0.611 55.588 56.100 0.165 0.000 0.889 343 R CB 1.520 31.921 30.300 0.168 0.000 1.241 343 R HN 0.554 nan 8.270 nan 0.000 0.463 344 A N 1.778 124.682 122.820 0.140 0.000 2.546 344 A HA 0.101 4.422 4.320 0.002 0.000 0.243 344 A C 0.930 178.616 177.584 0.170 0.000 1.063 344 A CA 0.090 52.196 52.037 0.115 0.000 0.757 344 A CB -0.352 18.706 19.000 0.097 0.000 0.991 344 A HN 0.947 nan 8.150 nan 0.000 0.503 345 c N 2.343 120.981 118.600 0.062 0.000 2.437 345 c HA 0.003 4.574 4.570 0.002 0.000 0.283 345 c C 2.516 176.689 174.090 0.139 0.000 1.424 345 c CA 0.913 57.239 56.329 -0.005 0.000 1.782 345 c CB -1.393 41.018 42.510 -0.165 0.000 1.833 345 c HN 0.998 nan 8.230 nan 0.000 0.532 346 G N 0.106 108.992 108.800 0.144 0.000 2.572 346 G HA2 -0.015 3.946 3.960 0.002 0.000 0.216 346 G HA3 -0.015 3.946 3.960 0.002 0.000 0.216 346 G C 0.601 175.619 174.900 0.196 0.000 1.133 346 G CA 0.199 45.387 45.100 0.147 0.000 0.791 346 G HN 0.457 nan 8.290 nan 0.000 0.538 347 E N 0.734 121.087 120.200 0.255 0.000 2.408 347 E HA 0.199 4.550 4.350 0.002 0.000 0.259 347 E C -0.102 176.666 176.600 0.279 0.000 1.110 347 E CA 0.252 56.784 56.400 0.220 0.000 0.929 347 E CB 0.753 30.554 29.700 0.168 0.000 0.971 347 E HN 0.224 nan 8.360 nan 0.000 0.438 348 K N 2.490 122.973 120.400 0.138 0.000 2.213 348 K HA 0.396 4.717 4.320 0.002 0.000 0.270 348 K C 0.157 176.729 176.600 -0.048 0.000 1.002 348 K CA -0.669 55.695 56.287 0.127 0.000 0.868 348 K CB 1.307 33.870 32.500 0.105 0.000 1.093 348 K HN 0.116 nan 8.250 nan 0.000 0.454 349 R N 1.502 121.918 120.500 -0.140 0.000 2.888 349 R HA 0.355 4.696 4.340 0.002 0.000 0.264 349 R C -0.778 175.456 176.300 -0.110 0.000 1.045 349 R CA -1.381 54.519 56.100 -0.333 0.000 0.962 349 R CB 0.863 30.554 30.300 -1.015 0.000 1.210 349 R HN 0.435 nan 8.270 nan 0.000 0.479 350 L N 1.427 122.580 121.223 -0.116 0.000 2.540 350 L HA 0.052 4.393 4.340 0.002 0.000 0.276 350 L C -0.513 176.325 176.870 -0.052 0.000 1.212 350 L CA 0.319 55.117 54.840 -0.069 0.000 0.893 350 L CB 0.534 42.542 42.059 -0.085 0.000 1.138 350 L HN 0.262 nan 8.230 nan 0.000 0.491 351 V N 6.700 126.567 119.914 -0.079 0.000 2.405 351 V HA 0.267 4.388 4.120 0.002 0.000 0.264 351 V C -0.043 175.983 176.094 -0.114 0.000 1.048 351 V CA -0.355 61.896 62.300 -0.081 0.000 0.966 351 V CB 0.908 32.639 31.823 -0.153 0.000 1.015 351 V HN 0.534 nan 8.190 nan 0.000 0.477 352 V N 4.961 124.840 119.914 -0.058 0.000 2.483 352 V HA 0.396 4.517 4.120 0.002 0.000 0.297 352 V C -0.048 176.042 176.094 -0.006 0.000 1.027 352 V CA -0.493 61.786 62.300 -0.036 0.000 0.855 352 V CB 1.654 33.435 31.823 -0.069 0.000 0.995 352 V HN 0.943 nan 8.190 nan 0.000 0.424 353 c N 3.906 122.510 118.600 0.006 0.000 2.358 353 c HA 0.735 5.306 4.570 0.002 0.000 0.354 353 c C 0.288 174.285 174.090 -0.154 0.000 1.183 353 c CA -0.704 55.536 56.329 -0.148 0.000 2.150 353 c CB 1.093 43.425 42.510 -0.296 0.000 2.361 353 c HN 1.008 nan 8.230 nan 0.000 0.535 354 E N 0.731 120.709 120.200 -0.370 0.000 2.212 354 E HA 0.767 5.118 4.350 0.002 0.000 0.268 354 E C -1.624 174.563 176.600 -0.688 0.000 0.902 354 E CA -0.310 55.878 56.400 -0.352 0.000 0.779 354 E CB 1.247 30.817 29.700 -0.217 0.000 1.172 354 E HN 0.527 nan 8.360 nan 0.000 0.409 355 F N 0.000 119.889 119.950 -0.101 0.000 2.286 355 F HA 0.000 4.527 4.527 0.000 0.000 0.279 355 F CA 0.000 57.956 58.000 -0.073 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