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 1pwb_1_C DATA FIRST_RESID 206 DATA SEQUENCE SLRQQVEALQ GQVQHLQAAF SQYKKVELFP NGQSVGEKIF KTAGFVKPFT DATA SEQUENCE EAQLLcTQAG GQLASPRSAA ENAALQQLVV AKNEAAFLSM TDSKTEGKFT DATA SEQUENCE YPTGESLVYS NWAPGEPNDD GGSEDcVEIF TNGKWNDRAc GEKRLVVcEF 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 206 S HA 0.000 nan 4.470 nan 0.000 0.327 206 S C 0.000 174.597 174.600 -0.004 0.000 1.055 206 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 206 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 207 L N 2.324 123.544 121.223 -0.004 0.000 2.056 207 L HA 0.253 4.594 4.340 0.002 0.000 0.207 207 L C 2.785 179.652 176.870 -0.004 0.000 1.078 207 L CA 1.630 56.468 54.840 -0.004 0.000 0.749 207 L CB -0.347 41.710 42.059 -0.004 0.000 0.901 207 L HN 0.308 nan 8.230 nan 0.000 0.433 208 R N -0.642 119.856 120.500 -0.003 0.000 2.120 208 R HA -0.207 4.134 4.340 0.002 0.000 0.234 208 R C 2.220 178.518 176.300 -0.003 0.000 1.123 208 R CA 1.727 57.825 56.100 -0.003 0.000 0.975 208 R CB -0.214 30.085 30.300 -0.002 0.000 0.866 208 R HN 0.515 nan 8.270 nan 0.000 0.446 209 Q N 0.367 120.165 119.800 -0.004 0.000 2.046 209 Q HA -0.158 4.183 4.340 0.002 0.000 0.200 209 Q C 1.981 177.978 176.000 -0.005 0.000 0.975 209 Q CA 1.681 57.482 55.803 -0.004 0.000 0.836 209 Q CB 0.102 28.837 28.738 -0.005 0.000 0.896 209 Q HN 0.372 nan 8.270 nan 0.000 0.428 210 Q N -0.870 118.926 119.800 -0.005 0.000 2.079 210 Q HA -0.104 4.237 4.340 0.002 0.000 0.200 210 Q C 2.159 178.155 176.000 -0.006 0.000 0.974 210 Q CA 1.516 57.315 55.803 -0.006 0.000 0.840 210 Q CB 0.063 28.797 28.738 -0.007 0.000 0.898 210 Q HN 0.232 nan 8.270 nan 0.000 0.430 211 V N 1.277 121.188 119.914 -0.004 0.000 2.407 211 V HA -0.286 3.836 4.120 0.002 0.000 0.248 211 V C 2.187 178.280 176.094 -0.002 0.000 1.055 211 V CA 2.092 64.390 62.300 -0.003 0.000 1.049 211 V CB -0.477 31.344 31.823 -0.003 0.000 0.662 211 V HN 0.422 nan 8.190 nan 0.000 0.455 212 E N 0.062 120.261 120.200 -0.002 0.000 2.072 212 E HA -0.208 4.144 4.350 0.002 0.000 0.191 212 E C 2.241 178.841 176.600 -0.001 0.000 0.985 212 E CA 1.281 57.680 56.400 -0.000 0.000 0.801 212 E CB -0.198 29.502 29.700 -0.001 0.000 0.750 212 E HN 0.573 nan 8.360 nan 0.000 0.452 213 A N 1.014 123.832 122.820 -0.004 0.000 1.902 213 A HA -0.157 4.164 4.320 0.002 0.000 0.217 213 A C 2.115 179.696 177.584 -0.005 0.000 1.181 213 A CA 1.190 53.223 52.037 -0.007 0.000 0.623 213 A CB -0.599 18.395 19.000 -0.010 0.000 0.818 213 A HN 0.379 nan 8.150 nan 0.000 0.443 214 L N -0.390 120.830 121.223 -0.004 0.000 2.093 214 L HA -0.144 4.197 4.340 0.002 0.000 0.208 214 L C 2.391 179.263 176.870 0.004 0.000 1.085 214 L CA 2.282 57.120 54.840 -0.002 0.000 0.755 214 L CB -0.740 41.316 42.059 -0.005 0.000 0.904 214 L HN 0.511 nan 8.230 nan 0.000 0.435 215 Q N -0.944 118.859 119.800 0.005 0.000 2.084 215 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 215 Q C 2.066 178.078 176.000 0.020 0.000 0.978 215 Q CA 1.606 57.415 55.803 0.010 0.000 0.844 215 Q CB -0.503 28.240 28.738 0.008 0.000 0.898 215 Q HN 0.659 nan 8.270 nan 0.000 0.426 216 G N -0.029 108.782 108.800 0.019 0.000 2.422 216 G HA2 -0.279 3.683 3.960 0.002 0.000 0.218 216 G HA3 -0.279 3.683 3.960 0.002 0.000 0.218 216 G C 1.164 176.095 174.900 0.052 0.000 1.146 216 G CA 0.569 45.687 45.100 0.031 0.000 0.769 216 G HN 0.313 nan 8.290 nan 0.000 0.547 217 Q N -0.339 119.480 119.800 0.033 0.000 2.084 217 Q HA -0.049 4.292 4.340 0.002 0.000 0.202 217 Q C 2.844 178.893 176.000 0.081 0.000 0.978 217 Q CA 1.269 57.099 55.803 0.045 0.000 0.844 217 Q CB -0.158 28.586 28.738 0.011 0.000 0.898 217 Q HN 0.396 nan 8.270 nan 0.000 0.426 218 V N 0.762 120.704 119.914 0.047 0.000 2.358 218 V HA -0.237 3.885 4.120 0.002 0.000 0.246 218 V C 2.145 178.266 176.094 0.046 0.000 1.047 218 V CA 1.431 63.751 62.300 0.034 0.000 1.035 218 V CB -0.420 31.410 31.823 0.012 0.000 0.658 218 V HN 0.317 nan 8.190 nan 0.000 0.452 219 Q N -0.336 119.497 119.800 0.055 0.000 2.084 219 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 219 Q C 2.150 178.190 176.000 0.066 0.000 0.978 219 Q CA 2.195 58.029 55.803 0.052 0.000 0.844 219 Q CB -0.741 28.026 28.738 0.049 0.000 0.898 219 Q HN 0.891 nan 8.270 nan 0.000 0.426 220 H N 0.128 119.208 119.070 0.015 0.000 2.353 220 H HA -0.001 4.556 4.556 0.002 0.000 0.300 220 H C 1.918 177.265 175.328 0.033 0.000 1.090 220 H CA 1.383 57.444 56.048 0.021 0.000 1.327 220 H CB -0.161 29.608 29.762 0.012 0.000 1.383 220 H HN 0.132 nan 8.280 nan 0.000 0.508 221 L N 0.102 121.343 121.223 0.031 0.000 2.083 221 L HA -0.196 4.145 4.340 0.002 0.000 0.209 221 L C 2.613 179.485 176.870 0.004 0.000 1.083 221 L CA 1.485 56.322 54.840 -0.005 0.000 0.752 221 L CB -0.409 41.669 42.059 0.031 0.000 0.899 221 L HN 0.495 nan 8.230 nan 0.000 0.433 222 Q N -0.642 119.170 119.800 0.020 0.000 2.084 222 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 222 Q C 2.371 178.410 176.000 0.064 0.000 0.978 222 Q CA 1.638 57.483 55.803 0.069 0.000 0.844 222 Q CB -0.180 28.586 28.738 0.046 0.000 0.898 222 Q HN 0.572 nan 8.270 nan 0.000 0.426 223 A N 0.955 123.763 122.820 -0.019 0.000 1.872 223 A HA -0.054 4.268 4.320 0.002 0.000 0.214 223 A C 2.284 179.829 177.584 -0.066 0.000 1.187 223 A CA 1.449 53.458 52.037 -0.046 0.000 0.614 223 A CB -0.720 18.236 19.000 -0.074 0.000 0.826 223 A HN 0.385 nan 8.150 nan 0.000 0.442 224 A N -1.207 121.517 122.820 -0.160 0.000 1.902 224 A HA -0.041 4.280 4.320 0.002 0.000 0.217 224 A C 2.041 179.659 177.584 0.058 0.000 1.181 224 A CA 1.643 53.612 52.037 -0.113 0.000 0.623 224 A CB -0.717 18.139 19.000 -0.240 0.000 0.818 224 A HN 0.628 nan 8.150 nan 0.000 0.443 225 F N 0.824 120.747 119.950 -0.046 0.000 2.134 225 F HA -0.116 4.411 4.527 0.002 0.000 0.299 225 F C 2.714 178.586 175.800 0.121 0.000 1.097 225 F CA 1.571 59.596 58.000 0.042 0.000 1.264 225 F CB -0.575 38.425 39.000 0.001 0.000 1.001 225 F HN 0.235 nan 8.300 nan 0.000 0.479 226 S N -0.433 115.254 115.700 -0.021 0.000 2.368 226 S HA -0.282 4.189 4.470 0.002 0.000 0.225 226 S C 2.183 176.704 174.600 -0.132 0.000 1.030 226 S CA 1.642 59.772 58.200 -0.117 0.000 0.999 226 S CB -0.587 62.601 63.200 -0.019 0.000 0.844 226 S HN 0.689 nan 8.310 nan 0.000 0.459 227 Q N -0.892 118.869 119.800 -0.065 0.000 2.079 227 Q HA -0.193 4.148 4.340 0.002 0.000 0.200 227 Q C 2.018 177.978 176.000 -0.067 0.000 0.974 227 Q CA 1.817 57.585 55.803 -0.057 0.000 0.840 227 Q CB -0.430 28.294 28.738 -0.024 0.000 0.898 227 Q HN 0.829 nan 8.270 nan 0.000 0.430 228 Y N 1.116 121.318 120.300 -0.163 0.000 2.224 228 Y HA -0.192 4.359 4.550 0.001 0.000 0.289 228 Y C 1.804 177.573 175.900 -0.219 0.000 1.146 228 Y CA 1.845 59.853 58.100 -0.154 0.000 1.182 228 Y CB -0.032 38.361 38.460 -0.112 0.000 0.983 228 Y HN -0.014 nan 8.280 nan 0.000 0.524 229 K N 0.521 120.609 120.400 -0.519 0.000 2.063 229 K HA -0.189 4.132 4.320 0.002 0.000 0.208 229 K C 2.075 178.445 176.600 -0.383 0.000 1.048 229 K CA 1.944 57.884 56.287 -0.578 0.000 0.928 229 K CB -0.173 32.030 32.500 -0.495 0.000 0.713 229 K HN 0.382 nan 8.250 nan 0.000 0.442 230 K N 0.621 120.866 120.400 -0.259 0.000 2.026 230 K HA -0.118 4.203 4.320 0.002 0.000 0.208 230 K C 2.173 178.695 176.600 -0.131 0.000 1.048 230 K CA 1.327 57.520 56.287 -0.158 0.000 0.929 230 K CB -0.260 32.164 32.500 -0.126 0.000 0.713 230 K HN -0.043 nan 8.250 nan 0.000 0.439 231 V N 1.746 121.555 119.914 -0.174 0.000 2.295 231 V HA -0.253 3.868 4.120 0.002 0.000 0.246 231 V C 2.441 178.459 176.094 -0.127 0.000 1.049 231 V CA 2.174 64.409 62.300 -0.109 0.000 1.024 231 V CB -0.491 31.267 31.823 -0.109 0.000 0.648 231 V HN 0.376 nan 8.190 nan 0.000 0.447 232 E N 0.761 120.753 120.200 -0.345 0.000 2.077 232 E HA -0.196 4.155 4.350 0.002 0.000 0.193 232 E C 1.946 178.448 176.600 -0.164 0.000 0.989 232 E CA 1.625 57.832 56.400 -0.322 0.000 0.800 232 E CB -0.514 28.836 29.700 -0.584 0.000 0.746 232 E HN 0.575 nan 8.360 nan 0.000 0.452 233 L N -0.335 120.807 121.223 -0.136 0.000 2.376 233 L HA 0.030 4.371 4.340 0.002 0.000 0.219 233 L C 0.737 177.621 176.870 0.023 0.000 1.133 233 L CA -0.083 54.726 54.840 -0.051 0.000 0.816 233 L CB -0.265 41.769 42.059 -0.042 0.000 0.933 233 L HN 0.110 nan 8.230 nan 0.000 0.449 234 F N 2.931 122.824 119.950 -0.096 0.000 2.411 234 F HA 0.320 4.848 4.527 0.001 0.000 0.350 234 F C -1.620 174.148 175.800 -0.054 0.000 1.114 234 F CA -2.310 55.651 58.000 -0.065 0.000 1.135 234 F CB 0.926 39.887 39.000 -0.065 0.000 1.120 234 F HN -0.185 nan 8.300 nan 0.000 0.495 235 P HA 0.165 nan 4.420 nan 0.000 0.282 235 P C -0.406 176.729 177.300 -0.274 0.000 1.373 235 P CA 0.294 62.968 63.100 -0.711 0.000 1.001 235 P CB 0.428 31.544 31.700 -0.972 0.000 1.489 236 N N 0.218 118.804 118.700 -0.190 0.000 2.230 236 N HA 0.147 4.888 4.740 0.002 0.000 0.202 236 N C 0.849 176.338 175.510 -0.034 0.000 1.119 236 N CA 0.297 53.285 53.050 -0.103 0.000 0.851 236 N CB 1.089 39.516 38.487 -0.100 0.000 0.990 236 N HN 0.168 nan 8.380 nan 0.000 0.497 237 G N -0.203 108.587 108.800 -0.015 0.000 2.498 237 G HA2 0.572 4.533 3.960 0.002 0.000 0.312 237 G HA3 0.572 4.533 3.960 0.002 0.000 0.312 237 G C -0.948 173.989 174.900 0.062 0.000 1.230 237 G CA -0.207 44.916 45.100 0.037 0.000 0.968 237 G HN -0.151 nan 8.290 nan 0.000 0.481 238 Q N -0.067 119.802 119.800 0.116 0.000 2.271 238 Q HA 0.440 4.781 4.340 0.002 0.000 0.268 238 Q C -1.118 174.951 176.000 0.115 0.000 1.021 238 Q CA -0.557 55.323 55.803 0.129 0.000 0.802 238 Q CB 2.118 30.971 28.738 0.192 0.000 1.282 238 Q HN 0.545 nan 8.270 nan 0.000 0.431 239 S N 1.493 117.228 115.700 0.059 0.000 2.462 239 S HA 0.695 5.166 4.470 0.002 0.000 0.294 239 S C -1.089 173.523 174.600 0.021 0.000 1.144 239 S CA -0.506 57.703 58.200 0.015 0.000 1.088 239 S CB 1.020 64.219 63.200 -0.003 0.000 1.009 239 S HN 0.392 nan 8.310 nan 0.000 0.484 240 V N 6.301 126.207 119.914 -0.015 0.000 2.577 240 V HA 0.677 4.798 4.120 0.002 0.000 0.294 240 V C 0.514 176.584 176.094 -0.040 0.000 1.052 240 V CA 0.803 63.101 62.300 -0.003 0.000 0.891 240 V CB 0.387 32.242 31.823 0.052 0.000 1.017 240 V HN 1.483 nan 8.190 nan 0.000 0.436 241 G N 6.095 114.881 108.800 -0.024 0.000 2.556 241 G HA2 -0.275 3.686 3.960 0.002 0.000 0.283 241 G HA3 -0.275 3.686 3.960 0.002 0.000 0.283 241 G C 0.378 175.258 174.900 -0.033 0.000 1.177 241 G CA 0.749 45.832 45.100 -0.029 0.000 0.978 241 G HN 0.882 nan 8.290 nan 0.000 0.554 242 E N 0.803 120.976 120.200 -0.044 0.000 2.463 242 E HA 0.207 4.558 4.350 0.002 0.000 0.193 242 E C 0.894 177.456 176.600 -0.063 0.000 1.041 242 E CA 0.103 56.481 56.400 -0.035 0.000 0.879 242 E CB 0.401 30.085 29.700 -0.027 0.000 0.997 242 E HN 0.420 nan 8.360 nan 0.000 0.478 243 K N 1.375 121.704 120.400 -0.118 0.000 2.123 243 K HA 0.460 4.782 4.320 0.002 0.000 0.259 243 K C -0.935 175.523 176.600 -0.236 0.000 0.960 243 K CA -0.434 55.724 56.287 -0.216 0.000 0.872 243 K CB 0.973 33.259 32.500 -0.357 0.000 1.079 243 K HN -0.087 nan 8.250 nan 0.000 0.440 244 I N 3.892 124.323 120.570 -0.231 0.000 2.499 244 I HA 0.286 4.458 4.170 0.002 0.000 0.288 244 I C -1.148 174.896 176.117 -0.121 0.000 1.048 244 I CA -0.834 60.394 61.300 -0.119 0.000 1.062 244 I CB 1.290 39.312 38.000 0.036 0.000 1.238 244 I HN 0.480 nan 8.210 nan 0.000 0.426 245 F N 5.248 125.246 119.950 0.080 0.000 2.421 245 F HA 0.559 5.087 4.527 0.002 0.000 0.337 245 F C 0.245 176.096 175.800 0.085 0.000 1.105 245 F CA -0.629 57.408 58.000 0.063 0.000 1.049 245 F CB 1.426 40.436 39.000 0.016 0.000 1.139 245 F HN 0.266 nan 8.300 nan 0.000 0.479 246 K N 1.365 121.956 120.400 0.317 0.000 2.535 246 K HA 0.372 4.693 4.320 0.002 0.000 0.250 246 K C -0.927 175.741 176.600 0.114 0.000 0.948 246 K CA -0.492 55.911 56.287 0.194 0.000 0.796 246 K CB 1.905 34.528 32.500 0.205 0.000 1.216 246 K HN 0.676 nan 8.250 nan 0.000 0.432 247 T N 1.794 116.358 114.554 0.017 0.000 2.909 247 T HA 0.438 4.790 4.350 0.002 0.000 0.286 247 T C 0.923 175.539 174.700 -0.140 0.000 1.002 247 T CA -0.003 62.055 62.100 -0.070 0.000 1.074 247 T CB 1.278 70.090 68.868 -0.093 0.000 0.984 247 T HN 0.654 nan 8.240 nan 0.000 0.495 248 A N 2.432 125.073 122.820 -0.298 0.000 2.169 248 A HA 0.440 4.761 4.320 0.002 0.000 0.212 248 A C 1.886 179.154 177.584 -0.525 0.000 1.153 248 A CA 0.966 52.697 52.037 -0.511 0.000 0.756 248 A CB -0.896 17.484 19.000 -1.033 0.000 0.813 248 A HN 1.829 nan 8.150 nan 0.000 0.471 249 G N -1.897 106.687 108.800 -0.361 0.000 2.199 249 G HA2 -0.262 3.699 3.960 0.002 0.000 0.254 249 G HA3 -0.262 3.699 3.960 0.002 0.000 0.254 249 G C 0.104 174.974 174.900 -0.050 0.000 0.982 249 G CA 0.599 45.605 45.100 -0.157 0.000 0.632 249 G HN 1.320 nan 8.290 nan 0.000 0.529 250 F N -0.698 119.256 119.950 0.006 0.000 2.664 250 F HA 0.869 5.397 4.527 0.002 0.000 0.329 250 F C 0.076 175.886 175.800 0.015 0.000 1.090 250 F CA -1.612 56.393 58.000 0.008 0.000 0.978 250 F CB 1.037 40.044 39.000 0.012 0.000 1.378 250 F HN 0.589 nan 8.300 nan 0.000 0.495 251 V N -0.534 119.589 119.914 0.349 0.000 2.713 251 V HA 0.860 4.981 4.120 0.002 0.000 0.307 251 V C -0.813 175.461 176.094 0.300 0.000 1.052 251 V CA -0.760 61.677 62.300 0.229 0.000 0.967 251 V CB 1.624 33.515 31.823 0.114 0.000 1.019 251 V HN 0.884 nan 8.190 nan 0.000 0.459 252 K N 2.299 122.856 120.400 0.261 0.000 2.575 252 K HA 0.572 4.893 4.320 0.002 0.000 0.279 252 K C -3.134 173.653 176.600 0.312 0.000 0.969 252 K CA -1.617 54.819 56.287 0.249 0.000 0.868 252 K CB 2.415 35.069 32.500 0.256 0.000 1.457 252 K HN 0.458 nan 8.250 nan 0.000 0.426 253 P HA 0.169 nan 4.420 nan 0.000 0.274 253 P C 0.658 178.078 177.300 0.201 0.000 1.256 253 P CA -0.479 62.812 63.100 0.317 0.000 0.795 253 P CB 0.358 32.167 31.700 0.182 0.000 1.038 254 F N 1.320 121.143 119.950 -0.212 0.000 2.043 254 F HA -0.286 4.242 4.527 0.002 0.000 0.297 254 F C 2.020 177.678 175.800 -0.238 0.000 1.118 254 F CA 2.564 60.213 58.000 -0.585 0.000 1.202 254 F CB -1.335 37.158 39.000 -0.844 0.000 0.965 254 F HN 0.202 nan 8.300 nan 0.000 0.482 255 T N -0.050 114.397 114.554 -0.180 0.000 2.720 255 T HA -0.220 4.131 4.350 0.002 0.000 0.268 255 T C 1.599 176.170 174.700 -0.215 0.000 1.037 255 T CA 1.861 63.827 62.100 -0.223 0.000 1.144 255 T CB -0.340 68.511 68.868 -0.027 0.000 0.864 255 T HN 0.271 nan 8.240 nan 0.000 0.444 256 E N 1.258 121.394 120.200 -0.107 0.000 2.072 256 E HA 0.114 4.465 4.350 0.002 0.000 0.191 256 E C 2.453 179.016 176.600 -0.062 0.000 0.985 256 E CA 1.024 57.395 56.400 -0.047 0.000 0.801 256 E CB -0.570 29.144 29.700 0.024 0.000 0.750 256 E HN 0.480 nan 8.360 nan 0.000 0.452 257 A N 0.859 123.629 122.820 -0.083 0.000 1.908 257 A HA -0.308 4.013 4.320 0.002 0.000 0.218 257 A C 2.201 179.669 177.584 -0.193 0.000 1.181 257 A CA 1.909 53.905 52.037 -0.068 0.000 0.627 257 A CB -0.643 18.358 19.000 0.002 0.000 0.818 257 A HN 0.296 nan 8.150 nan 0.000 0.445 258 Q N -1.034 118.510 119.800 -0.426 0.000 2.084 258 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 258 Q C 1.972 177.836 176.000 -0.226 0.000 0.978 258 Q CA 1.696 57.236 55.803 -0.438 0.000 0.844 258 Q CB -0.213 28.068 28.738 -0.762 0.000 0.898 258 Q HN 0.531 nan 8.270 nan 0.000 0.426 259 L N 0.457 121.575 121.223 -0.175 0.000 2.093 259 L HA -0.111 4.230 4.340 0.002 0.000 0.208 259 L C 2.025 178.871 176.870 -0.041 0.000 1.085 259 L CA 1.379 56.166 54.840 -0.088 0.000 0.755 259 L CB -0.386 41.635 42.059 -0.063 0.000 0.904 259 L HN 0.295 nan 8.230 nan 0.000 0.435 260 L N -1.641 119.569 121.223 -0.022 0.000 2.012 260 L HA -0.310 4.031 4.340 0.002 0.000 0.210 260 L C 2.582 179.468 176.870 0.027 0.000 1.073 260 L CA 1.598 56.458 54.840 0.033 0.000 0.748 260 L CB -0.648 41.458 42.059 0.080 0.000 0.891 260 L HN 0.396 nan 8.230 nan 0.000 0.431 261 c N -0.642 117.942 118.600 -0.027 0.000 2.432 261 c HA -0.160 4.411 4.570 0.002 0.000 0.277 261 c C 3.053 177.112 174.090 -0.052 0.000 1.249 261 c CA 1.450 57.742 56.329 -0.062 0.000 1.725 261 c CB -1.119 41.308 42.510 -0.138 0.000 2.028 261 c HN 0.669 nan 8.230 nan 0.000 0.477 262 T N -0.651 113.870 114.554 -0.055 0.000 2.788 262 T HA -0.237 4.115 4.350 0.002 0.000 0.268 262 T C 1.587 176.293 174.700 0.009 0.000 1.044 262 T CA 1.454 63.534 62.100 -0.033 0.000 1.139 262 T CB -0.524 68.320 68.868 -0.041 0.000 0.867 262 T HN 0.637 nan 8.240 nan 0.000 0.454 263 Q N 0.884 120.695 119.800 0.018 0.000 2.224 263 Q HA 0.200 4.541 4.340 0.002 0.000 0.203 263 Q C 2.395 178.439 176.000 0.072 0.000 0.970 263 Q CA 1.089 56.914 55.803 0.038 0.000 0.865 263 Q CB -0.268 28.490 28.738 0.034 0.000 0.922 263 Q HN 0.742 nan 8.270 nan 0.000 0.445 264 A N -0.348 122.539 122.820 0.112 0.000 2.251 264 A HA 0.314 4.635 4.320 0.002 0.000 0.209 264 A C 1.363 179.109 177.584 0.270 0.000 1.187 264 A CA 0.707 52.861 52.037 0.196 0.000 0.823 264 A CB -0.138 19.043 19.000 0.301 0.000 0.846 264 A HN 0.419 nan 8.150 nan 0.000 0.486 265 G N -2.524 106.379 108.800 0.172 0.000 2.141 265 G HA2 0.037 3.999 3.960 0.002 0.000 0.242 265 G HA3 0.037 3.999 3.960 0.002 0.000 0.242 265 G C 0.669 175.658 174.900 0.148 0.000 0.982 265 G CA 0.398 45.594 45.100 0.161 0.000 0.662 265 G HN 1.447 nan 8.290 nan 0.000 0.527 266 G N -0.978 107.820 108.800 -0.002 0.000 3.247 266 G HA2 0.901 4.862 3.960 0.002 0.000 0.199 266 G HA3 0.901 4.862 3.960 0.002 0.000 0.199 266 G C -0.419 174.325 174.900 -0.261 0.000 1.172 266 G CA 0.558 45.467 45.100 -0.318 0.000 0.844 266 G HN 1.332 nan 8.290 nan 0.000 0.619 267 Q N -1.476 118.118 119.800 -0.343 0.000 2.630 267 Q HA 0.558 4.899 4.340 0.002 0.000 0.295 267 Q C -1.348 174.546 176.000 -0.176 0.000 0.944 267 Q CA -0.922 54.767 55.803 -0.191 0.000 0.766 267 Q CB 1.279 29.951 28.738 -0.109 0.000 1.471 267 Q HN 0.417 nan 8.270 nan 0.000 0.416 268 L N 1.582 122.747 121.223 -0.095 0.000 2.483 268 L HA 0.323 4.664 4.340 0.002 0.000 0.276 268 L C 0.455 177.337 176.870 0.020 0.000 1.213 268 L CA 0.063 54.877 54.840 -0.042 0.000 0.843 268 L CB 0.529 42.583 42.059 -0.009 0.000 1.107 268 L HN 0.884 nan 8.230 nan 0.000 0.487 269 A N 2.646 125.502 122.820 0.059 0.000 2.580 269 A HA 0.137 4.458 4.320 0.002 0.000 0.244 269 A C 0.281 177.941 177.584 0.126 0.000 1.045 269 A CA 0.279 52.418 52.037 0.169 0.000 0.761 269 A CB -0.188 18.795 19.000 -0.029 0.000 0.962 269 A HN 0.650 nan 8.150 nan 0.000 0.512 270 S N 5.264 121.106 115.700 0.237 0.000 2.112 270 S HA 0.362 4.833 4.470 0.002 0.000 0.151 270 S C -2.822 171.939 174.600 0.267 0.000 1.723 270 S CA -0.870 57.451 58.200 0.201 0.000 1.263 270 S CB 0.755 64.055 63.200 0.165 0.000 1.194 270 S HN 0.688 nan 8.310 nan 0.000 0.419 271 P HA 0.208 nan 4.420 nan 0.000 0.267 271 P C -0.110 177.388 177.300 0.330 0.000 1.209 271 P CA -0.088 63.208 63.100 0.326 0.000 0.763 271 P CB 0.677 32.559 31.700 0.304 0.000 0.816 272 R N 1.124 121.703 120.500 0.132 0.000 2.472 272 R HA 0.217 4.559 4.340 0.002 0.000 0.279 272 R C 0.437 176.625 176.300 -0.185 0.000 0.953 272 R CA 0.051 56.213 56.100 0.104 0.000 1.088 272 R CB 0.413 30.737 30.300 0.040 0.000 1.197 272 R HN 0.660 nan 8.270 nan 0.000 0.536 273 S N -2.755 112.591 115.700 -0.590 0.000 2.611 273 S HA 0.470 4.941 4.470 0.002 0.000 0.268 273 S C 0.503 174.529 174.600 -0.958 0.000 1.156 273 S CA -0.450 57.270 58.200 -0.798 0.000 0.817 273 S CB 1.298 64.326 63.200 -0.286 0.000 1.122 273 S HN -0.047 nan 8.310 nan 0.000 0.466 274 A N 1.151 123.606 122.820 -0.608 0.000 1.933 274 A HA 0.255 4.576 4.320 0.002 0.000 0.218 274 A C 2.314 179.828 177.584 -0.117 0.000 1.175 274 A CA 2.185 54.087 52.037 -0.225 0.000 0.628 274 A CB -1.629 17.357 19.000 -0.023 0.000 0.814 274 A HN 1.646 nan 8.150 nan 0.000 0.444 275 A N -0.296 122.461 122.820 -0.105 0.000 1.902 275 A HA -0.176 4.145 4.320 0.002 0.000 0.217 275 A C 1.957 179.549 177.584 0.012 0.000 1.181 275 A CA 1.641 53.658 52.037 -0.033 0.000 0.623 275 A CB -0.488 18.494 19.000 -0.029 0.000 0.818 275 A HN 0.636 nan 8.150 nan 0.000 0.443 276 E N -0.739 119.462 120.200 0.002 0.000 2.072 276 E HA -0.186 4.165 4.350 0.002 0.000 0.191 276 E C 1.944 178.640 176.600 0.161 0.000 0.985 276 E CA 1.129 57.630 56.400 0.168 0.000 0.801 276 E CB -0.215 29.586 29.700 0.168 0.000 0.750 276 E HN 0.685 nan 8.360 nan 0.000 0.452 277 N N 0.579 119.308 118.700 0.048 0.000 2.166 277 N HA -0.145 4.596 4.740 0.002 0.000 0.186 277 N C 1.636 177.173 175.510 0.045 0.000 1.019 277 N CA 1.326 54.432 53.050 0.093 0.000 0.856 277 N CB -0.010 38.608 38.487 0.219 0.000 0.993 277 N HN 0.131 nan 8.380 nan 0.000 0.426 278 A N 0.124 122.969 122.820 0.042 0.000 1.930 278 A HA 0.077 4.398 4.320 0.002 0.000 0.217 278 A C 2.273 179.874 177.584 0.028 0.000 1.175 278 A CA 1.657 53.714 52.037 0.034 0.000 0.627 278 A CB -1.045 17.974 19.000 0.032 0.000 0.815 278 A HN 0.401 nan 8.150 nan 0.000 0.443 279 A N -0.378 122.478 122.820 0.060 0.000 1.873 279 A HA -0.010 4.311 4.320 0.002 0.000 0.215 279 A C 2.121 179.703 177.584 -0.002 0.000 1.186 279 A CA 1.698 53.792 52.037 0.096 0.000 0.616 279 A CB -0.636 18.506 19.000 0.238 0.000 0.823 279 A HN 0.719 nan 8.150 nan 0.000 0.442 280 L N 0.019 121.120 121.223 -0.204 0.000 2.046 280 L HA -0.197 4.144 4.340 0.002 0.000 0.208 280 L C 2.477 179.209 176.870 -0.229 0.000 1.077 280 L CA 2.684 57.216 54.840 -0.514 0.000 0.747 280 L CB -0.832 40.723 42.059 -0.840 0.000 0.896 280 L HN 0.617 nan 8.230 nan 0.000 0.432 281 Q N -0.975 118.757 119.800 -0.113 0.000 2.181 281 Q HA -0.290 4.051 4.340 0.002 0.000 0.205 281 Q C 2.252 178.233 176.000 -0.032 0.000 0.980 281 Q CA 1.939 57.715 55.803 -0.045 0.000 0.862 281 Q CB -0.139 28.604 28.738 0.008 0.000 0.905 281 Q HN 0.695 nan 8.270 nan 0.000 0.429 282 Q N -0.069 119.716 119.800 -0.025 0.000 2.096 282 Q HA -0.167 4.174 4.340 0.002 0.000 0.204 282 Q C 2.152 178.140 176.000 -0.020 0.000 0.982 282 Q CA 1.571 57.370 55.803 -0.007 0.000 0.850 282 Q CB -0.021 28.724 28.738 0.012 0.000 0.901 282 Q HN 0.456 nan 8.270 nan 0.000 0.422 283 L N -0.660 120.538 121.223 -0.041 0.000 2.056 283 L HA -0.163 4.179 4.340 0.002 0.000 0.207 283 L C 2.297 179.135 176.870 -0.054 0.000 1.078 283 L CA 0.628 55.439 54.840 -0.049 0.000 0.749 283 L CB -0.418 41.603 42.059 -0.063 0.000 0.901 283 L HN 0.108 nan 8.230 nan 0.000 0.433 284 V N -0.688 119.189 119.914 -0.062 0.000 2.343 284 V HA -0.243 3.879 4.120 0.002 0.000 0.247 284 V C 2.422 178.504 176.094 -0.020 0.000 1.051 284 V CA 1.475 63.747 62.300 -0.046 0.000 1.036 284 V CB -0.263 31.534 31.823 -0.043 0.000 0.654 284 V HN 0.190 nan 8.190 nan 0.000 0.451 285 V N 0.156 120.063 119.914 -0.012 0.000 2.358 285 V HA -0.229 3.893 4.120 0.002 0.000 0.246 285 V C 2.692 178.782 176.094 -0.007 0.000 1.047 285 V CA 1.933 64.232 62.300 -0.001 0.000 1.035 285 V CB -0.972 30.854 31.823 0.005 0.000 0.658 285 V HN 0.558 nan 8.190 nan 0.000 0.452 286 A N -0.418 122.393 122.820 -0.014 0.000 1.902 286 A HA -0.185 4.136 4.320 0.002 0.000 0.217 286 A C 2.145 179.714 177.584 -0.025 0.000 1.181 286 A CA 1.594 53.620 52.037 -0.018 0.000 0.623 286 A CB -0.315 18.669 19.000 -0.027 0.000 0.818 286 A HN 0.408 nan 8.150 nan 0.000 0.443 287 K N -0.957 119.424 120.400 -0.030 0.000 2.426 287 K HA 0.014 4.335 4.320 0.002 0.000 0.193 287 K C 0.410 176.999 176.600 -0.018 0.000 1.028 287 K CA 0.479 56.748 56.287 -0.029 0.000 1.047 287 K CB -0.422 32.053 32.500 -0.040 0.000 0.821 287 K HN 0.522 nan 8.250 nan 0.000 0.513 288 N N 2.144 120.835 118.700 -0.013 0.000 2.727 288 N HA -0.177 4.564 4.740 0.002 0.000 0.249 288 N C -1.413 174.094 175.510 -0.005 0.000 1.048 288 N CA 0.650 53.696 53.050 -0.006 0.000 0.714 288 N CB -0.633 37.850 38.487 -0.006 0.000 0.959 288 N HN 0.171 nan 8.380 nan 0.000 0.544 289 E N -0.647 119.547 120.200 -0.010 0.000 2.274 289 E HA 0.492 4.843 4.350 0.002 0.000 0.269 289 E C -0.405 176.182 176.600 -0.023 0.000 0.891 289 E CA -0.454 55.937 56.400 -0.014 0.000 0.784 289 E CB 1.381 31.067 29.700 -0.023 0.000 1.225 289 E HN 0.380 nan 8.360 nan 0.000 0.412 290 A N 2.156 124.973 122.820 -0.004 0.000 2.531 290 A HA 0.506 4.827 4.320 0.002 0.000 0.236 290 A C 0.066 177.572 177.584 -0.131 0.000 1.062 290 A CA 0.431 52.456 52.037 -0.019 0.000 0.760 290 A CB 0.322 19.359 19.000 0.062 0.000 0.995 290 A HN 0.589 nan 8.150 nan 0.000 0.501 291 A N 1.335 124.056 122.820 -0.164 0.000 2.354 291 A HA 0.771 5.092 4.320 0.002 0.000 0.321 291 A C -0.704 176.763 177.584 -0.195 0.000 1.125 291 A CA -0.558 51.371 52.037 -0.180 0.000 0.799 291 A CB 0.548 19.470 19.000 -0.130 0.000 1.293 291 A HN 0.654 nan 8.150 nan 0.000 0.452 292 F N 0.613 120.526 119.950 -0.062 0.000 2.399 292 F HA 0.490 5.018 4.527 0.002 0.000 0.342 292 F C 0.567 176.312 175.800 -0.092 0.000 1.106 292 F CA -0.278 57.702 58.000 -0.033 0.000 1.196 292 F CB 0.850 39.918 39.000 0.113 0.000 1.163 292 F HN 0.354 nan 8.300 nan 0.000 0.547 293 L N 1.379 122.667 121.223 0.107 0.000 2.376 293 L HA 0.323 4.665 4.340 0.002 0.000 0.267 293 L C 1.262 178.188 176.870 0.093 0.000 1.035 293 L CA -0.409 54.383 54.840 -0.080 0.000 0.800 293 L CB 1.441 43.243 42.059 -0.429 0.000 1.290 293 L HN 0.690 nan 8.230 nan 0.000 0.462 294 S N -0.597 115.148 115.700 0.075 0.000 2.470 294 S HA 0.069 4.541 4.470 0.002 0.000 0.225 294 S C 0.625 175.337 174.600 0.188 0.000 1.006 294 S CA -0.064 58.249 58.200 0.188 0.000 0.934 294 S CB -0.085 63.205 63.200 0.150 0.000 0.778 294 S HN 0.418 nan 8.310 nan 0.000 0.517 295 M N 2.886 122.522 119.600 0.060 0.000 2.242 295 M HA 0.462 4.943 4.480 0.002 0.000 0.344 295 M C 0.350 176.704 176.300 0.089 0.000 1.140 295 M CA 0.365 55.693 55.300 0.047 0.000 1.160 295 M CB 1.164 33.732 32.600 -0.054 0.000 1.491 295 M HN 0.400 nan 8.290 nan 0.000 0.459 296 T N -2.396 112.212 114.554 0.088 0.000 2.821 296 T HA 0.565 4.916 4.350 0.002 0.000 0.306 296 T C -0.995 173.501 174.700 -0.341 0.000 1.313 296 T CA -0.952 61.111 62.100 -0.061 0.000 1.012 296 T CB 1.547 70.250 68.868 -0.275 0.000 1.298 296 T HN 0.758 nan 8.240 nan 0.000 0.502 297 D N 0.301 120.235 120.400 -0.777 0.000 2.772 297 D HA 0.253 4.894 4.640 0.002 0.000 0.272 297 D C 0.891 176.934 176.300 -0.428 0.000 1.314 297 D CA -0.482 53.041 54.000 -0.795 0.000 0.835 297 D CB 0.178 40.141 40.800 -1.395 0.000 1.080 297 D HN 0.341 nan 8.370 nan 0.000 0.482 298 S N 0.343 115.867 115.700 -0.293 0.000 2.402 298 S HA -0.123 4.349 4.470 0.002 0.000 0.229 298 S C 1.635 176.153 174.600 -0.135 0.000 1.021 298 S CA 0.760 58.848 58.200 -0.187 0.000 0.974 298 S CB 0.206 63.321 63.200 -0.143 0.000 0.800 298 S HN 0.404 nan 8.310 nan 0.000 0.484 299 K N 0.621 120.946 120.400 -0.125 0.000 1.980 299 K HA -0.006 4.315 4.320 0.002 0.000 0.208 299 K C -0.207 176.338 176.600 -0.092 0.000 1.043 299 K CA 1.037 57.273 56.287 -0.085 0.000 0.938 299 K CB 0.028 32.491 32.500 -0.062 0.000 0.724 299 K HN 0.169 nan 8.250 nan 0.000 0.438 300 T N 1.876 116.361 114.554 -0.116 0.000 2.864 300 T HA 0.106 4.457 4.350 0.002 0.000 0.310 300 T C -1.231 173.376 174.700 -0.156 0.000 1.040 300 T CA -0.572 61.464 62.100 -0.107 0.000 0.977 300 T CB 1.496 70.318 68.868 -0.076 0.000 0.976 300 T HN 0.146 nan 8.240 nan 0.000 0.459 301 E N 2.093 122.208 120.200 -0.143 0.000 2.529 301 E HA 0.292 4.643 4.350 0.002 0.000 0.259 301 E C 1.383 177.896 176.600 -0.145 0.000 0.966 301 E CA 1.589 57.891 56.400 -0.165 0.000 0.937 301 E CB -0.322 29.312 29.700 -0.109 0.000 0.923 301 E HN 0.893 nan 8.360 nan 0.000 0.468 302 G N 4.177 112.867 108.800 -0.182 0.000 2.195 302 G HA2 -0.296 3.665 3.960 0.002 0.000 0.246 302 G HA3 -0.296 3.665 3.960 0.002 0.000 0.246 302 G C 0.167 175.043 174.900 -0.041 0.000 0.984 302 G CA 0.366 45.418 45.100 -0.081 0.000 0.633 302 G HN 0.588 nan 8.290 nan 0.000 0.525 303 K N 0.502 120.820 120.400 -0.136 0.000 2.521 303 K HA 0.594 4.916 4.320 0.002 0.000 0.248 303 K C -0.862 175.662 176.600 -0.126 0.000 0.978 303 K CA -0.866 55.394 56.287 -0.044 0.000 0.947 303 K CB 0.232 32.708 32.500 -0.040 0.000 1.165 303 K HN -0.026 nan 8.250 nan 0.000 0.445 304 F N 2.081 122.052 119.950 0.035 0.000 2.412 304 F HA 0.209 4.737 4.527 0.002 0.000 0.348 304 F C 1.135 176.904 175.800 -0.051 0.000 1.102 304 F CA 0.285 58.303 58.000 0.030 0.000 1.196 304 F CB 1.526 40.628 39.000 0.170 0.000 1.144 304 F HN 0.436 nan 8.300 nan 0.000 0.541 305 T N -0.234 114.338 114.554 0.030 0.000 2.901 305 T HA 0.572 4.923 4.350 0.002 0.000 0.293 305 T C -0.870 173.776 174.700 -0.089 0.000 1.084 305 T CA -0.880 61.185 62.100 -0.058 0.000 1.008 305 T CB 1.089 69.959 68.868 0.004 0.000 1.170 305 T HN 0.241 nan 8.240 nan 0.000 0.509 306 Y N 1.063 121.425 120.300 0.103 0.000 2.295 306 Y HA 0.345 4.896 4.550 0.002 0.000 0.331 306 Y C -1.288 174.652 175.900 0.066 0.000 1.311 306 Y CA -1.855 56.296 58.100 0.084 0.000 1.430 306 Y CB 0.039 38.543 38.460 0.074 0.000 1.339 306 Y HN 0.444 nan 8.280 nan 0.000 0.552 307 P HA -0.178 nan 4.420 nan 0.000 0.218 307 P C 1.425 178.794 177.300 0.115 0.000 1.148 307 P CA 2.400 65.586 63.100 0.144 0.000 0.822 307 P CB -0.151 31.615 31.700 0.111 0.000 0.784 308 T N -4.729 109.904 114.554 0.132 0.000 2.867 308 T HA 0.069 4.420 4.350 0.002 0.000 0.268 308 T C 1.673 176.430 174.700 0.096 0.000 1.057 308 T CA 1.503 63.659 62.100 0.094 0.000 1.136 308 T CB -0.937 67.980 68.868 0.081 0.000 0.874 308 T HN 0.259 nan 8.240 nan 0.000 0.466 309 G N 1.114 109.991 108.800 0.128 0.000 2.229 309 G HA2 -0.184 3.777 3.960 0.002 0.000 0.189 309 G HA3 -0.184 3.777 3.960 0.002 0.000 0.189 309 G C -0.120 174.848 174.900 0.114 0.000 1.000 309 G CA 0.150 45.307 45.100 0.094 0.000 0.663 309 G HN 0.989 nan 8.290 nan 0.000 0.493 310 E N 1.400 121.709 120.200 0.182 0.000 2.390 310 E HA 0.564 4.915 4.350 0.002 0.000 0.261 310 E C 0.114 176.845 176.600 0.219 0.000 1.076 310 E CA 0.072 56.597 56.400 0.208 0.000 0.905 310 E CB 0.751 30.598 29.700 0.244 0.000 0.984 310 E HN 0.057 nan 8.360 nan 0.000 0.427 311 S N 2.185 117.982 115.700 0.161 0.000 2.585 311 S HA 0.172 4.643 4.470 0.002 0.000 0.273 311 S C 0.346 175.018 174.600 0.120 0.000 1.339 311 S CA -0.657 57.603 58.200 0.101 0.000 1.028 311 S CB 0.335 63.594 63.200 0.099 0.000 0.906 311 S HN 0.390 nan 8.310 nan 0.000 0.528 312 L N 2.799 124.008 121.223 -0.024 0.000 2.559 312 L HA 0.019 4.360 4.340 0.002 0.000 0.282 312 L C 1.369 178.380 176.870 0.235 0.000 1.232 312 L CA -0.144 54.686 54.840 -0.017 0.000 0.885 312 L CB 0.189 42.260 42.059 0.020 0.000 1.131 312 L HN 0.647 nan 8.230 nan 0.000 0.498 313 V N 1.214 121.380 119.914 0.419 0.000 3.621 313 V HA 0.212 4.333 4.120 0.002 0.000 0.285 313 V C -0.197 176.083 176.094 0.310 0.000 1.346 313 V CA 0.020 62.507 62.300 0.312 0.000 1.104 313 V CB -0.385 31.608 31.823 0.284 0.000 0.913 313 V HN 0.719 nan 8.190 nan 0.000 0.432 314 Y N 0.500 120.898 120.300 0.164 0.000 2.565 314 Y HA 0.653 5.204 4.550 0.002 0.000 0.330 314 Y C -0.947 174.913 175.900 -0.067 0.000 1.150 314 Y CA -0.060 58.069 58.100 0.049 0.000 1.055 314 Y CB 1.542 40.051 38.460 0.081 0.000 1.337 314 Y HN 0.253 nan 8.280 nan 0.000 0.457 315 S N 3.218 118.130 115.700 -1.313 0.000 2.570 315 S HA 0.522 4.993 4.470 0.002 0.000 0.270 315 S C -1.630 171.741 174.600 -2.048 0.000 1.149 315 S CA -0.863 56.298 58.200 -1.731 0.000 0.837 315 S CB 1.918 64.557 63.200 -0.935 0.000 1.124 315 S HN 0.719 nan 8.310 nan 0.000 0.465 316 N N 0.301 117.480 118.700 -2.535 0.000 2.628 316 N HA 0.318 5.059 4.740 0.002 0.000 0.299 316 N C -1.667 173.177 175.510 -1.110 0.000 1.834 316 N CA -0.532 51.584 53.050 -1.556 0.000 0.871 316 N CB 0.116 37.840 38.487 -1.272 0.000 1.377 316 N HN 0.722 nan 8.380 nan 0.000 0.493 317 W N 1.574 122.477 121.300 -0.660 0.000 2.193 317 W HA 0.373 5.034 4.660 0.002 0.000 0.338 317 W C 1.141 177.562 176.519 -0.163 0.000 1.310 317 W CA -0.681 56.495 57.345 -0.282 0.000 1.243 317 W CB 0.486 29.821 29.460 -0.208 0.000 1.165 317 W HN 0.146 nan 8.180 nan 0.000 0.566 318 A N 4.743 127.708 122.820 0.242 0.000 2.346 318 A HA 0.399 4.721 4.320 0.002 0.000 0.252 318 A C -2.182 175.484 177.584 0.137 0.000 1.089 318 A CA -1.381 50.766 52.037 0.184 0.000 0.797 318 A CB -0.504 18.669 19.000 0.289 0.000 1.047 318 A HN 0.417 nan 8.150 nan 0.000 0.494 319 P HA 0.208 nan 4.420 nan 0.000 0.262 319 P C 0.980 178.301 177.300 0.034 0.000 1.182 319 P CA 1.994 65.121 63.100 0.045 0.000 0.761 319 P CB 0.425 32.144 31.700 0.032 0.000 0.795 320 G N 1.485 110.283 108.800 -0.003 0.000 2.199 320 G HA2 -0.197 3.764 3.960 0.002 0.000 0.254 320 G HA3 -0.197 3.764 3.960 0.002 0.000 0.254 320 G C 0.085 174.943 174.900 -0.071 0.000 0.982 320 G CA -0.215 44.868 45.100 -0.029 0.000 0.632 320 G HN 0.534 nan 8.290 nan 0.000 0.529 321 E N 1.407 121.565 120.200 -0.071 0.000 2.248 321 E HA 0.496 4.847 4.350 0.002 0.000 0.272 321 E C -2.396 173.827 176.600 -0.629 0.000 1.008 321 E CA -1.901 54.382 56.400 -0.194 0.000 0.856 321 E CB 1.685 31.411 29.700 0.044 0.000 1.120 321 E HN 0.268 nan 8.360 nan 0.000 0.397 322 P HA 0.139 nan 4.420 nan 0.000 0.279 322 P C -0.061 177.054 177.300 -0.308 0.000 1.239 322 P CA -0.292 62.368 63.100 -0.733 0.000 0.789 322 P CB 0.609 31.696 31.700 -1.020 0.000 0.933 323 N N 0.382 118.997 118.700 -0.142 0.000 2.170 323 N HA 0.003 4.744 4.740 0.002 0.000 0.222 323 N C 0.000 175.494 175.510 -0.027 0.000 1.218 323 N CA -0.294 52.712 53.050 -0.073 0.000 0.889 323 N CB -0.772 37.688 38.487 -0.045 0.000 1.083 323 N HN 0.245 nan 8.380 nan 0.000 0.520 324 D N 0.862 121.261 120.400 -0.001 0.000 2.720 324 D HA -0.251 4.390 4.640 0.002 0.000 0.229 324 D C -0.929 175.378 176.300 0.012 0.000 1.198 324 D CA 0.754 54.764 54.000 0.017 0.000 0.639 324 D CB -1.207 39.591 40.800 -0.003 0.000 1.003 324 D HN 0.465 nan 8.370 nan 0.000 0.411 325 D N -0.485 119.928 120.400 0.023 0.000 2.533 325 D HA 0.334 4.975 4.640 0.002 0.000 0.236 325 D C 1.701 178.014 176.300 0.021 0.000 1.137 325 D CA 1.887 55.901 54.000 0.022 0.000 0.867 325 D CB 0.133 40.954 40.800 0.036 0.000 1.170 325 D HN 0.496 nan 8.370 nan 0.000 0.474 326 G N 2.549 111.357 108.800 0.014 0.000 2.175 326 G HA2 -0.223 3.738 3.960 0.002 0.000 0.265 326 G HA3 -0.223 3.738 3.960 0.002 0.000 0.265 326 G C 1.062 175.967 174.900 0.007 0.000 0.979 326 G CA 0.590 45.697 45.100 0.012 0.000 0.663 326 G HN 1.617 nan 8.290 nan 0.000 0.533 327 G N -1.235 107.566 108.800 0.003 0.000 2.179 327 G HA2 0.088 4.049 3.960 0.002 0.000 0.257 327 G HA3 0.088 4.049 3.960 0.002 0.000 0.257 327 G C 0.673 175.570 174.900 -0.005 0.000 1.010 327 G CA 1.585 46.682 45.100 -0.005 0.000 0.736 327 G HN 2.433 nan 8.290 nan 0.000 0.513 328 S N -1.482 114.221 115.700 0.005 0.000 2.828 328 S HA 0.480 4.951 4.470 0.002 0.000 0.240 328 S C -0.406 174.205 174.600 0.019 0.000 0.912 328 S CA -0.370 57.833 58.200 0.005 0.000 1.100 328 S CB 0.576 63.783 63.200 0.011 0.000 1.271 328 S HN 0.410 nan 8.310 nan 0.000 0.476 329 E N 1.063 121.280 120.200 0.028 0.000 2.207 329 E HA 0.325 4.676 4.350 0.002 0.000 0.250 329 E C -0.966 175.677 176.600 0.071 0.000 0.890 329 E CA -0.438 56.000 56.400 0.064 0.000 0.749 329 E CB 1.181 30.937 29.700 0.092 0.000 1.193 329 E HN 0.184 nan 8.360 nan 0.000 0.423 330 D N 0.946 121.354 120.400 0.013 0.000 2.469 330 D HA 0.110 4.751 4.640 0.002 0.000 0.213 330 D C -0.031 176.248 176.300 -0.036 0.000 1.135 330 D CA 0.108 54.066 54.000 -0.070 0.000 0.834 330 D CB 0.449 41.146 40.800 -0.172 0.000 1.009 330 D HN 0.252 nan 8.370 nan 0.000 0.507 331 c N 0.043 118.643 118.600 0.000 0.000 2.531 331 c HA 0.744 5.315 4.570 0.002 0.000 0.369 331 c C 0.041 174.232 174.090 0.168 0.000 1.258 331 c CA -0.648 55.622 56.329 -0.098 0.000 1.876 331 c CB 2.069 44.358 42.510 -0.368 0.000 2.256 331 c HN -0.089 nan 8.230 nan 0.000 0.510 332 V N 1.606 121.589 119.914 0.115 0.000 2.656 332 V HA 0.501 4.622 4.120 0.002 0.000 0.307 332 V C -0.423 175.671 176.094 0.001 0.000 1.051 332 V CA -0.444 61.872 62.300 0.026 0.000 0.893 332 V CB 1.638 33.319 31.823 -0.237 0.000 0.999 332 V HN 0.990 nan 8.190 nan 0.000 0.426 333 E N 4.552 124.666 120.200 -0.144 0.000 2.244 333 E HA 0.753 5.104 4.350 0.002 0.000 0.266 333 E C -1.179 175.140 176.600 -0.468 0.000 0.914 333 E CA -0.846 55.382 56.400 -0.287 0.000 0.794 333 E CB 3.190 32.700 29.700 -0.318 0.000 1.210 333 E HN 0.632 nan 8.360 nan 0.000 0.414 334 I N 2.789 123.117 120.570 -0.402 0.000 2.378 334 I HA 0.358 4.529 4.170 0.002 0.000 0.291 334 I C -1.237 174.773 176.117 -0.179 0.000 0.992 334 I CA -0.958 60.154 61.300 -0.314 0.000 1.154 334 I CB 0.530 38.392 38.000 -0.230 0.000 1.315 334 I HN 0.505 nan 8.210 nan 0.000 0.448 335 F N 3.752 123.719 119.950 0.027 0.000 2.368 335 F HA 0.238 4.766 4.527 0.002 0.000 0.308 335 F C 2.102 177.903 175.800 0.002 0.000 1.198 335 F CA -0.559 57.445 58.000 0.007 0.000 1.130 335 F CB 0.466 39.482 39.000 0.027 0.000 1.300 335 F HN 0.574 nan 8.300 nan 0.000 0.537 336 T N -2.376 112.309 114.554 0.219 0.000 2.977 336 T HA -0.189 4.162 4.350 0.002 0.000 0.271 336 T C 1.059 175.816 174.700 0.096 0.000 1.105 336 T CA 1.275 63.435 62.100 0.101 0.000 1.116 336 T CB -0.674 68.225 68.868 0.052 0.000 0.878 336 T HN 0.565 nan 8.240 nan 0.000 0.509 337 N N 1.261 120.045 118.700 0.140 0.000 2.398 337 N HA 0.233 4.974 4.740 0.002 0.000 0.188 337 N C 1.552 177.133 175.510 0.118 0.000 1.122 337 N CA 0.578 53.692 53.050 0.107 0.000 0.866 337 N CB -0.407 38.138 38.487 0.096 0.000 0.970 337 N HN 0.589 nan 8.380 nan 0.000 0.462 338 G N -0.416 108.470 108.800 0.143 0.000 2.225 338 G HA2 -0.288 3.673 3.960 0.002 0.000 0.254 338 G HA3 -0.288 3.673 3.960 0.002 0.000 0.254 338 G C -0.032 174.973 174.900 0.175 0.000 0.988 338 G CA 0.280 45.461 45.100 0.135 0.000 0.625 338 G HN 0.379 nan 8.290 nan 0.000 0.527 339 K N -0.170 120.342 120.400 0.186 0.000 2.202 339 K HA 0.411 4.732 4.320 0.002 0.000 0.264 339 K C 0.007 176.718 176.600 0.185 0.000 1.010 339 K CA -0.332 56.041 56.287 0.144 0.000 0.940 339 K CB 0.597 33.218 32.500 0.202 0.000 0.983 339 K HN 0.230 nan 8.250 nan 0.000 0.475 340 W N 0.613 121.779 121.300 -0.222 0.000 2.516 340 W HA 0.344 5.005 4.660 0.002 0.000 0.343 340 W C 0.346 176.773 176.519 -0.154 0.000 1.094 340 W CA -0.830 56.294 57.345 -0.367 0.000 1.250 340 W CB 0.095 29.175 29.460 -0.633 0.000 1.308 340 W HN 0.525 nan 8.180 nan 0.000 0.588 341 N N 1.518 120.211 118.700 -0.011 0.000 2.336 341 N HA 0.151 4.892 4.740 0.002 0.000 0.290 341 N C -1.480 174.127 175.510 0.162 0.000 1.058 341 N CA -0.487 52.631 53.050 0.113 0.000 0.865 341 N CB 1.273 39.732 38.487 -0.047 0.000 1.581 341 N HN 0.332 nan 8.380 nan 0.000 0.480 342 D N 1.606 122.140 120.400 0.222 0.000 2.350 342 D HA 0.334 4.975 4.640 0.002 0.000 0.249 342 D C -0.268 176.124 176.300 0.153 0.000 1.119 342 D CA 0.029 54.146 54.000 0.196 0.000 0.886 342 D CB 1.229 42.144 40.800 0.191 0.000 1.195 342 D HN 0.419 nan 8.370 nan 0.000 0.437 343 R N 0.575 121.177 120.500 0.170 0.000 2.808 343 R HA 0.660 5.001 4.340 0.002 0.000 0.272 343 R C -1.173 175.231 176.300 0.174 0.000 0.995 343 R CA -0.815 55.381 56.100 0.161 0.000 0.917 343 R CB 1.817 32.207 30.300 0.151 0.000 1.217 343 R HN 0.566 nan 8.270 nan 0.000 0.471 344 A N 1.503 124.410 122.820 0.146 0.000 2.520 344 A HA 0.091 4.412 4.320 0.002 0.000 0.245 344 A C 0.948 178.637 177.584 0.174 0.000 1.072 344 A CA -0.085 52.024 52.037 0.120 0.000 0.761 344 A CB -0.291 18.768 19.000 0.099 0.000 1.004 344 A HN 0.980 nan 8.150 nan 0.000 0.499 345 c N 2.346 120.987 118.600 0.068 0.000 2.419 345 c HA -0.048 4.523 4.570 0.002 0.000 0.283 345 c C 2.609 176.788 174.090 0.149 0.000 1.373 345 c CA 1.026 57.361 56.329 0.010 0.000 1.781 345 c CB -1.450 40.981 42.510 -0.130 0.000 1.886 345 c HN 1.002 nan 8.230 nan 0.000 0.520 346 G N 0.203 109.090 108.800 0.145 0.000 2.484 346 G HA2 -0.044 3.917 3.960 0.002 0.000 0.218 346 G HA3 -0.044 3.917 3.960 0.002 0.000 0.218 346 G C 0.666 175.686 174.900 0.200 0.000 1.130 346 G CA 0.270 45.459 45.100 0.148 0.000 0.784 346 G HN 0.489 nan 8.290 nan 0.000 0.543 347 E N 0.619 120.972 120.200 0.256 0.000 2.408 347 E HA 0.172 4.523 4.350 0.002 0.000 0.259 347 E C -0.064 176.709 176.600 0.290 0.000 1.110 347 E CA 0.267 56.800 56.400 0.223 0.000 0.929 347 E CB 0.683 30.485 29.700 0.171 0.000 0.971 347 E HN 0.205 nan 8.360 nan 0.000 0.438 348 K N 2.514 123.003 120.400 0.149 0.000 2.240 348 K HA 0.366 4.687 4.320 0.002 0.000 0.271 348 K C 0.120 176.699 176.600 -0.035 0.000 1.018 348 K CA -0.649 55.719 56.287 0.136 0.000 0.874 348 K CB 1.218 33.782 32.500 0.107 0.000 1.098 348 K HN 0.118 nan 8.250 nan 0.000 0.458 349 R N 1.574 122.000 120.500 -0.123 0.000 2.867 349 R HA 0.353 4.694 4.340 0.002 0.000 0.268 349 R C -0.663 175.577 176.300 -0.100 0.000 1.014 349 R CA -1.383 54.521 56.100 -0.326 0.000 0.946 349 R CB 0.899 30.575 30.300 -1.039 0.000 1.208 349 R HN 0.446 nan 8.270 nan 0.000 0.477 350 L N 1.279 122.437 121.223 -0.108 0.000 2.525 350 L HA 0.032 4.373 4.340 0.002 0.000 0.278 350 L C -0.538 176.306 176.870 -0.042 0.000 1.218 350 L CA 0.420 55.222 54.840 -0.064 0.000 0.878 350 L CB 0.519 42.528 42.059 -0.083 0.000 1.127 350 L HN 0.263 nan 8.230 nan 0.000 0.492 351 V N 6.495 126.358 119.914 -0.084 0.000 2.385 351 V HA 0.352 4.473 4.120 0.002 0.000 0.269 351 V C -0.155 175.869 176.094 -0.117 0.000 1.043 351 V CA -0.407 61.844 62.300 -0.082 0.000 0.906 351 V CB 1.115 32.838 31.823 -0.166 0.000 0.995 351 V HN 0.543 nan 8.190 nan 0.000 0.467 352 V N 4.815 124.698 119.914 -0.052 0.000 2.525 352 V HA 0.429 4.550 4.120 0.002 0.000 0.299 352 V C -0.145 175.952 176.094 0.005 0.000 1.034 352 V CA -0.485 61.797 62.300 -0.030 0.000 0.863 352 V CB 1.733 33.518 31.823 -0.062 0.000 0.999 352 V HN 0.954 nan 8.190 nan 0.000 0.423 353 c N 3.633 122.245 118.600 0.021 0.000 2.401 353 c HA 0.805 5.376 4.570 0.002 0.000 0.356 353 c C 0.155 174.179 174.090 -0.110 0.000 1.192 353 c CA -0.751 55.510 56.329 -0.112 0.000 2.028 353 c CB 1.307 43.660 42.510 -0.261 0.000 2.344 353 c HN 1.014 nan 8.230 nan 0.000 0.525 354 E N 0.432 120.420 120.200 -0.354 0.000 2.238 354 E HA 0.791 5.142 4.350 0.002 0.000 0.267 354 E C -1.668 174.530 176.600 -0.669 0.000 0.887 354 E CA -0.335 55.867 56.400 -0.330 0.000 0.769 354 E CB 1.357 30.922 29.700 -0.224 0.000 1.187 354 E HN 0.532 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.886 119.950 -0.107 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.957 58.000 -0.071 0.000 1.383 355 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574