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 2ggu_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 0.934 116.633 115.700 -0.002 0.000 2.402 206 S HA -0.035 4.436 4.470 0.002 0.000 0.229 206 S C 1.750 176.349 174.600 -0.002 0.000 1.021 206 S CA 1.505 59.703 58.200 -0.002 0.000 0.974 206 S CB -0.420 62.778 63.200 -0.002 0.000 0.800 206 S HN 0.480 nan 8.310 nan 0.000 0.484 207 L N 0.994 122.216 121.223 -0.002 0.000 2.093 207 L HA -0.054 4.287 4.340 0.002 0.000 0.208 207 L C 2.768 179.638 176.870 -0.001 0.000 1.085 207 L CA 1.130 55.969 54.840 -0.002 0.000 0.755 207 L CB -0.453 41.606 42.059 -0.001 0.000 0.904 207 L HN 0.247 nan 8.230 nan 0.000 0.435 208 R N 0.204 120.703 120.500 -0.001 0.000 2.096 208 R HA -0.221 4.120 4.340 0.002 0.000 0.235 208 R C 2.303 178.603 176.300 0.000 0.000 1.127 208 R CA 1.699 57.799 56.100 0.000 0.000 0.968 208 R CB -0.105 30.195 30.300 0.000 0.000 0.861 208 R HN 0.425 nan 8.270 nan 0.000 0.440 209 Q N 0.146 119.946 119.800 -0.001 0.000 2.083 209 Q HA -0.174 4.167 4.340 0.002 0.000 0.198 209 Q C 1.947 177.946 176.000 -0.001 0.000 0.969 209 Q CA 1.377 57.179 55.803 -0.001 0.000 0.838 209 Q CB 0.143 28.880 28.738 -0.002 0.000 0.900 209 Q HN 0.464 nan 8.270 nan 0.000 0.436 210 Q N -0.519 119.280 119.800 -0.002 0.000 2.124 210 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 210 Q C 2.151 178.151 176.000 -0.001 0.000 0.977 210 Q CA 1.570 57.372 55.803 -0.002 0.000 0.850 210 Q CB 0.101 28.838 28.738 -0.003 0.000 0.901 210 Q HN 0.247 nan 8.270 nan 0.000 0.429 211 V N 1.416 121.330 119.914 0.000 0.000 2.295 211 V HA -0.262 3.859 4.120 0.002 0.000 0.246 211 V C 1.958 178.053 176.094 0.003 0.000 1.049 211 V CA 1.987 64.287 62.300 0.001 0.000 1.024 211 V CB -0.515 31.309 31.823 0.002 0.000 0.648 211 V HN 0.377 nan 8.190 nan 0.000 0.447 212 E N 0.488 120.690 120.200 0.003 0.000 2.085 212 E HA -0.236 4.115 4.350 0.002 0.000 0.194 212 E C 2.325 178.928 176.600 0.005 0.000 0.994 212 E CA 1.371 57.773 56.400 0.004 0.000 0.801 212 E CB -0.382 29.320 29.700 0.003 0.000 0.743 212 E HN 0.604 nan 8.360 nan 0.000 0.453 213 A N 1.519 124.340 122.820 0.002 0.000 1.883 213 A HA -0.181 4.140 4.320 0.002 0.000 0.217 213 A C 2.251 179.838 177.584 0.004 0.000 1.186 213 A CA 1.209 53.247 52.037 0.001 0.000 0.624 213 A CB -0.736 18.263 19.000 -0.003 0.000 0.822 213 A HN 0.136 nan 8.150 nan 0.000 0.444 214 L N -0.872 120.354 121.223 0.004 0.000 2.083 214 L HA -0.265 4.076 4.340 0.002 0.000 0.209 214 L C 2.878 179.756 176.870 0.014 0.000 1.083 214 L CA 1.535 56.379 54.840 0.007 0.000 0.752 214 L CB -0.609 41.452 42.059 0.004 0.000 0.899 214 L HN 0.500 nan 8.230 nan 0.000 0.433 215 Q N -0.275 119.533 119.800 0.013 0.000 2.096 215 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 215 Q C 2.345 178.361 176.000 0.027 0.000 0.982 215 Q CA 1.555 57.368 55.803 0.018 0.000 0.850 215 Q CB -0.438 28.309 28.738 0.014 0.000 0.901 215 Q HN 0.622 nan 8.270 nan 0.000 0.422 216 G N 0.647 109.462 108.800 0.025 0.000 2.402 216 G HA2 -0.270 3.691 3.960 0.002 0.000 0.216 216 G HA3 -0.270 3.691 3.960 0.002 0.000 0.216 216 G C 1.245 176.179 174.900 0.057 0.000 1.162 216 G CA 0.522 45.643 45.100 0.035 0.000 0.777 216 G HN 0.289 nan 8.290 nan 0.000 0.539 217 Q N -0.155 119.671 119.800 0.044 0.000 2.084 217 Q HA -0.051 4.290 4.340 0.002 0.000 0.202 217 Q C 2.848 178.903 176.000 0.092 0.000 0.978 217 Q CA 1.260 57.100 55.803 0.063 0.000 0.844 217 Q CB -0.255 28.500 28.738 0.029 0.000 0.898 217 Q HN 0.391 nan 8.270 nan 0.000 0.426 218 V N 1.196 121.144 119.914 0.057 0.000 2.295 218 V HA -0.319 3.802 4.120 0.002 0.000 0.246 218 V C 2.394 178.523 176.094 0.058 0.000 1.049 218 V CA 2.213 64.541 62.300 0.046 0.000 1.024 218 V CB -0.719 31.121 31.823 0.029 0.000 0.648 218 V HN 0.427 nan 8.190 nan 0.000 0.447 219 Q N -0.223 119.615 119.800 0.063 0.000 2.112 219 Q HA -0.334 4.007 4.340 0.002 0.000 0.206 219 Q C 2.246 178.290 176.000 0.074 0.000 0.987 219 Q CA 2.592 58.432 55.803 0.061 0.000 0.858 219 Q CB -0.328 28.445 28.738 0.058 0.000 0.905 219 Q HN 0.857 nan 8.270 nan 0.000 0.420 220 H N 0.050 119.137 119.070 0.027 0.000 2.319 220 H HA -0.122 4.435 4.556 0.002 0.000 0.299 220 H C 1.865 177.222 175.328 0.048 0.000 1.092 220 H CA 2.167 58.234 56.048 0.033 0.000 1.302 220 H CB -0.318 29.457 29.762 0.022 0.000 1.373 220 H HN 0.288 nan 8.280 nan 0.000 0.497 221 L N 0.060 121.255 121.223 -0.046 0.000 2.046 221 L HA -0.228 4.113 4.340 0.002 0.000 0.208 221 L C 2.736 179.600 176.870 -0.010 0.000 1.077 221 L CA 1.697 56.493 54.840 -0.073 0.000 0.747 221 L CB -0.525 41.533 42.059 -0.001 0.000 0.896 221 L HN 0.461 nan 8.230 nan 0.000 0.432 222 Q N -0.323 119.496 119.800 0.030 0.000 2.061 222 Q HA -0.232 4.109 4.340 0.002 0.000 0.204 222 Q C 2.427 178.464 176.000 0.062 0.000 0.984 222 Q CA 1.766 57.620 55.803 0.085 0.000 0.846 222 Q CB -0.334 28.439 28.738 0.058 0.000 0.902 222 Q HN 0.585 nan 8.270 nan 0.000 0.421 223 A N 1.179 123.996 122.820 -0.005 0.000 1.855 223 A HA -0.096 4.225 4.320 0.002 0.000 0.215 223 A C 2.346 179.921 177.584 -0.015 0.000 1.191 223 A CA 1.588 53.614 52.037 -0.019 0.000 0.613 223 A CB -0.926 18.056 19.000 -0.029 0.000 0.829 223 A HN 0.397 nan 8.150 nan 0.000 0.442 224 A N -1.242 121.529 122.820 -0.082 0.000 1.908 224 A HA -0.083 4.238 4.320 0.002 0.000 0.218 224 A C 2.052 179.767 177.584 0.218 0.000 1.181 224 A CA 1.780 53.825 52.037 0.013 0.000 0.627 224 A CB -0.732 18.175 19.000 -0.154 0.000 0.818 224 A HN 0.673 nan 8.150 nan 0.000 0.445 225 F N 2.095 122.046 119.950 0.001 0.000 2.186 225 F HA -0.145 4.383 4.527 0.002 0.000 0.299 225 F C 2.708 178.550 175.800 0.070 0.000 1.090 225 F CA 1.493 59.519 58.000 0.044 0.000 1.307 225 F CB -0.612 38.378 39.000 -0.016 0.000 1.019 225 F HN 0.332 nan 8.300 nan 0.000 0.489 226 S N -0.347 115.301 115.700 -0.086 0.000 2.382 226 S HA -0.309 4.162 4.470 0.002 0.000 0.228 226 S C 2.103 176.614 174.600 -0.147 0.000 1.027 226 S CA 1.356 59.437 58.200 -0.198 0.000 0.991 226 S CB -1.009 62.135 63.200 -0.093 0.000 0.823 226 S HN 0.711 nan 8.310 nan 0.000 0.469 227 Q N -0.244 119.525 119.800 -0.053 0.000 2.079 227 Q HA -0.114 4.228 4.340 0.002 0.000 0.200 227 Q C 1.728 177.650 176.000 -0.130 0.000 0.974 227 Q CA 1.367 57.117 55.803 -0.087 0.000 0.840 227 Q CB -0.304 28.388 28.738 -0.077 0.000 0.898 227 Q HN 0.715 nan 8.270 nan 0.000 0.430 228 Y N 0.838 121.100 120.300 -0.063 0.000 2.421 228 Y HA -0.103 4.448 4.550 0.002 0.000 0.292 228 Y C 2.067 177.914 175.900 -0.088 0.000 1.136 228 Y CA 1.107 59.194 58.100 -0.023 0.000 1.255 228 Y CB 0.190 38.702 38.460 0.086 0.000 0.991 228 Y HN 0.084 nan 8.280 nan 0.000 0.552 229 K N 0.147 120.466 120.400 -0.135 0.000 2.097 229 K HA -0.167 4.154 4.320 0.002 0.000 0.205 229 K C 1.883 178.427 176.600 -0.093 0.000 1.050 229 K CA 1.426 57.589 56.287 -0.206 0.000 0.938 229 K CB -0.090 32.172 32.500 -0.397 0.000 0.718 229 K HN 0.299 nan 8.250 nan 0.000 0.442 230 K N 0.542 120.884 120.400 -0.097 0.000 2.025 230 K HA -0.081 4.240 4.320 0.002 0.000 0.207 230 K C 2.102 178.692 176.600 -0.015 0.000 1.049 230 K CA 1.130 57.381 56.287 -0.060 0.000 0.933 230 K CB -0.137 32.309 32.500 -0.091 0.000 0.714 230 K HN -0.089 nan 8.250 nan 0.000 0.438 231 V N 1.834 121.716 119.914 -0.052 0.000 2.287 231 V HA -0.270 3.851 4.120 0.002 0.000 0.248 231 V C 2.351 178.496 176.094 0.085 0.000 1.053 231 V CA 1.952 64.245 62.300 -0.012 0.000 1.027 231 V CB -0.456 31.277 31.823 -0.150 0.000 0.646 231 V HN 0.397 nan 8.190 nan 0.000 0.447 232 E N 0.139 120.383 120.200 0.073 0.000 2.058 232 E HA -0.211 4.140 4.350 0.002 0.000 0.194 232 E C 2.093 178.733 176.600 0.067 0.000 0.997 232 E CA 1.357 57.806 56.400 0.083 0.000 0.801 232 E CB -0.138 29.613 29.700 0.085 0.000 0.746 232 E HN 0.583 nan 8.360 nan 0.000 0.450 233 L N 0.435 121.699 121.223 0.068 0.000 2.465 233 L HA 0.004 4.345 4.340 0.002 0.000 0.224 233 L C 0.812 177.748 176.870 0.109 0.000 1.145 233 L CA -0.206 54.677 54.840 0.071 0.000 0.834 233 L CB -0.144 41.950 42.059 0.059 0.000 0.944 233 L HN 0.122 nan 8.230 nan 0.000 0.451 234 F N 3.291 123.235 119.950 -0.009 0.000 2.411 234 F HA 0.332 4.860 4.527 0.002 0.000 0.350 234 F C -1.625 174.174 175.800 -0.002 0.000 1.114 234 F CA -2.446 55.549 58.000 -0.009 0.000 1.135 234 F CB 0.894 39.881 39.000 -0.021 0.000 1.120 234 F HN -0.179 nan 8.300 nan 0.000 0.495 235 P HA 0.170 nan 4.420 nan 0.000 0.291 235 P C -0.531 176.635 177.300 -0.224 0.000 1.388 235 P CA 0.223 62.942 63.100 -0.636 0.000 1.061 235 P CB 0.483 31.611 31.700 -0.954 0.000 1.534 236 N N 0.336 118.945 118.700 -0.150 0.000 2.235 236 N HA 0.159 4.900 4.740 0.002 0.000 0.209 236 N C 0.813 176.323 175.510 0.001 0.000 1.122 236 N CA 0.270 53.278 53.050 -0.070 0.000 0.845 236 N CB 1.223 39.665 38.487 -0.075 0.000 1.004 236 N HN 0.171 nan 8.380 nan 0.000 0.499 237 G N -0.148 108.669 108.800 0.028 0.000 2.498 237 G HA2 0.570 4.531 3.960 0.002 0.000 0.312 237 G HA3 0.570 4.531 3.960 0.002 0.000 0.312 237 G C -0.964 173.994 174.900 0.098 0.000 1.230 237 G CA -0.188 44.959 45.100 0.078 0.000 0.968 237 G HN -0.145 nan 8.290 nan 0.000 0.481 238 Q N 0.084 119.967 119.800 0.139 0.000 2.275 238 Q HA 0.382 4.723 4.340 0.002 0.000 0.258 238 Q C -0.996 175.078 176.000 0.124 0.000 0.960 238 Q CA -0.526 55.364 55.803 0.145 0.000 0.801 238 Q CB 1.935 30.792 28.738 0.198 0.000 1.302 238 Q HN 0.565 nan 8.270 nan 0.000 0.433 239 S N 1.566 117.304 115.700 0.063 0.000 2.480 239 S HA 0.671 5.142 4.470 0.002 0.000 0.286 239 S C -0.878 173.728 174.600 0.011 0.000 1.180 239 S CA -0.450 57.756 58.200 0.010 0.000 1.075 239 S CB 0.899 64.094 63.200 -0.007 0.000 0.996 239 S HN 0.395 nan 8.310 nan 0.000 0.487 240 V N 6.407 126.301 119.914 -0.032 0.000 2.532 240 V HA 0.667 4.788 4.120 0.002 0.000 0.294 240 V C 0.563 176.620 176.094 -0.061 0.000 1.036 240 V CA 0.764 63.053 62.300 -0.019 0.000 0.876 240 V CB 0.395 32.239 31.823 0.034 0.000 1.012 240 V HN 1.461 nan 8.190 nan 0.000 0.432 241 G N 6.377 115.152 108.800 -0.042 0.000 2.583 241 G HA2 -0.243 3.718 3.960 0.002 0.000 0.292 241 G HA3 -0.243 3.718 3.960 0.002 0.000 0.292 241 G C 0.413 175.280 174.900 -0.054 0.000 1.203 241 G CA 0.624 45.696 45.100 -0.047 0.000 0.987 241 G HN 0.821 nan 8.290 nan 0.000 0.554 242 E N 1.255 121.418 120.200 -0.063 0.000 2.479 242 E HA 0.114 4.465 4.350 0.002 0.000 0.193 242 E C 1.158 177.709 176.600 -0.082 0.000 1.049 242 E CA 0.346 56.713 56.400 -0.056 0.000 0.870 242 E CB 0.408 30.082 29.700 -0.043 0.000 0.944 242 E HN 0.527 nan 8.360 nan 0.000 0.492 243 K N 1.032 121.349 120.400 -0.138 0.000 2.098 243 K HA 0.448 4.769 4.320 0.002 0.000 0.258 243 K C -0.656 175.793 176.600 -0.252 0.000 0.973 243 K CA -0.386 55.762 56.287 -0.232 0.000 0.898 243 K CB 0.911 33.184 32.500 -0.378 0.000 1.057 243 K HN -0.162 nan 8.250 nan 0.000 0.447 244 I N 3.954 124.382 120.570 -0.237 0.000 2.478 244 I HA 0.281 4.452 4.170 0.002 0.000 0.287 244 I C -1.121 174.932 176.117 -0.108 0.000 1.042 244 I CA -0.831 60.398 61.300 -0.118 0.000 1.067 244 I CB 1.235 39.260 38.000 0.041 0.000 1.233 244 I HN 0.476 nan 8.210 nan 0.000 0.431 245 F N 5.235 125.231 119.950 0.077 0.000 2.399 245 F HA 0.568 5.095 4.527 0.001 0.000 0.334 245 F C 0.274 176.130 175.800 0.093 0.000 1.097 245 F CA -0.625 57.410 58.000 0.058 0.000 1.076 245 F CB 1.389 40.398 39.000 0.015 0.000 1.162 245 F HN 0.269 nan 8.300 nan 0.000 0.495 246 K N 1.284 121.878 120.400 0.323 0.000 2.535 246 K HA 0.343 4.664 4.320 0.002 0.000 0.250 246 K C -1.020 175.654 176.600 0.123 0.000 0.948 246 K CA -0.481 55.934 56.287 0.212 0.000 0.796 246 K CB 1.941 34.589 32.500 0.245 0.000 1.216 246 K HN 0.690 nan 8.250 nan 0.000 0.432 247 T N 1.790 116.361 114.554 0.027 0.000 2.875 247 T HA 0.428 4.779 4.350 0.002 0.000 0.284 247 T C 0.990 175.609 174.700 -0.136 0.000 0.995 247 T CA 0.023 62.084 62.100 -0.065 0.000 1.060 247 T CB 1.302 70.117 68.868 -0.088 0.000 0.967 247 T HN 0.649 nan 8.240 nan 0.000 0.476 248 A N 2.647 125.291 122.820 -0.295 0.000 2.119 248 A HA 0.414 4.735 4.320 0.002 0.000 0.216 248 A C 1.869 179.130 177.584 -0.539 0.000 1.152 248 A CA 1.031 52.761 52.037 -0.512 0.000 0.708 248 A CB -0.934 17.448 19.000 -1.030 0.000 0.805 248 A HN 1.877 nan 8.150 nan 0.000 0.460 249 G N -2.170 106.399 108.800 -0.385 0.000 2.176 249 G HA2 -0.222 3.739 3.960 0.002 0.000 0.253 249 G HA3 -0.222 3.739 3.960 0.002 0.000 0.253 249 G C 0.059 174.924 174.900 -0.059 0.000 0.979 249 G CA 0.507 45.503 45.100 -0.173 0.000 0.641 249 G HN 1.373 nan 8.290 nan 0.000 0.530 250 F N -1.122 118.830 119.950 0.005 0.000 2.692 250 F HA 0.851 5.378 4.527 0.001 0.000 0.320 250 F C -0.026 175.779 175.800 0.008 0.000 1.123 250 F CA -1.716 56.286 58.000 0.005 0.000 0.961 250 F CB 0.965 39.970 39.000 0.009 0.000 1.383 250 F HN 0.600 nan 8.300 nan 0.000 0.483 251 V N -0.299 119.824 119.914 0.348 0.000 2.612 251 V HA 0.865 4.986 4.120 0.002 0.000 0.301 251 V C -0.796 175.468 176.094 0.283 0.000 1.046 251 V CA -0.714 61.717 62.300 0.218 0.000 0.946 251 V CB 1.517 33.399 31.823 0.099 0.000 1.003 251 V HN 0.860 nan 8.190 nan 0.000 0.459 252 K N 2.668 123.215 120.400 0.246 0.000 2.575 252 K HA 0.567 4.888 4.320 0.002 0.000 0.279 252 K C -3.125 173.659 176.600 0.306 0.000 0.969 252 K CA -1.724 54.708 56.287 0.243 0.000 0.868 252 K CB 2.422 35.080 32.500 0.264 0.000 1.457 252 K HN 0.440 nan 8.250 nan 0.000 0.426 253 P HA 0.133 nan 4.420 nan 0.000 0.272 253 P C 0.651 178.108 177.300 0.263 0.000 1.230 253 P CA -0.380 62.919 63.100 0.332 0.000 0.788 253 P CB 0.335 32.148 31.700 0.187 0.000 0.949 254 F N 1.660 121.553 119.950 -0.096 0.000 2.063 254 F HA -0.294 4.234 4.527 0.002 0.000 0.298 254 F C 2.047 177.735 175.800 -0.186 0.000 1.109 254 F CA 2.443 60.153 58.000 -0.483 0.000 1.212 254 F CB -1.230 37.283 39.000 -0.812 0.000 0.973 254 F HN 0.211 nan 8.300 nan 0.000 0.480 255 T N 0.112 114.589 114.554 -0.127 0.000 2.720 255 T HA -0.228 4.123 4.350 0.002 0.000 0.268 255 T C 1.738 176.324 174.700 -0.189 0.000 1.037 255 T CA 1.946 63.938 62.100 -0.181 0.000 1.144 255 T CB -0.365 68.504 68.868 0.002 0.000 0.864 255 T HN 0.435 nan 8.240 nan 0.000 0.444 256 E N 0.838 120.989 120.200 -0.080 0.000 2.072 256 E HA 0.011 4.362 4.350 0.002 0.000 0.191 256 E C 2.578 179.152 176.600 -0.045 0.000 0.985 256 E CA 0.843 57.224 56.400 -0.031 0.000 0.801 256 E CB -0.204 29.517 29.700 0.035 0.000 0.750 256 E HN 0.466 nan 8.360 nan 0.000 0.452 257 A N 1.379 124.161 122.820 -0.062 0.000 1.902 257 A HA -0.292 4.029 4.320 0.002 0.000 0.217 257 A C 2.154 179.632 177.584 -0.177 0.000 1.181 257 A CA 1.736 53.742 52.037 -0.050 0.000 0.623 257 A CB -0.571 18.448 19.000 0.031 0.000 0.818 257 A HN 0.231 nan 8.150 nan 0.000 0.443 258 Q N -0.998 118.559 119.800 -0.405 0.000 2.061 258 Q HA -0.196 4.145 4.340 0.002 0.000 0.204 258 Q C 1.997 177.870 176.000 -0.210 0.000 0.984 258 Q CA 1.777 57.329 55.803 -0.419 0.000 0.846 258 Q CB -0.248 28.064 28.738 -0.710 0.000 0.902 258 Q HN 0.523 nan 8.270 nan 0.000 0.421 259 L N 0.531 121.658 121.223 -0.161 0.000 2.046 259 L HA -0.157 4.184 4.340 0.002 0.000 0.208 259 L C 2.071 178.921 176.870 -0.033 0.000 1.077 259 L CA 1.501 56.295 54.840 -0.077 0.000 0.747 259 L CB -0.445 41.583 42.059 -0.051 0.000 0.896 259 L HN 0.315 nan 8.230 nan 0.000 0.432 260 L N -1.685 119.530 121.223 -0.015 0.000 2.012 260 L HA -0.317 4.024 4.340 0.002 0.000 0.210 260 L C 2.582 179.472 176.870 0.033 0.000 1.073 260 L CA 1.640 56.502 54.840 0.036 0.000 0.748 260 L CB -0.692 41.414 42.059 0.078 0.000 0.891 260 L HN 0.401 nan 8.230 nan 0.000 0.431 261 c N -0.749 117.839 118.600 -0.020 0.000 2.453 261 c HA -0.150 4.421 4.570 0.002 0.000 0.277 261 c C 3.088 177.156 174.090 -0.036 0.000 1.262 261 c CA 1.382 57.680 56.329 -0.051 0.000 1.718 261 c CB -1.093 41.335 42.510 -0.137 0.000 2.031 261 c HN 0.677 nan 8.230 nan 0.000 0.480 262 T N -0.454 114.073 114.554 -0.045 0.000 2.746 262 T HA -0.225 4.126 4.350 0.002 0.000 0.267 262 T C 1.598 176.309 174.700 0.017 0.000 1.039 262 T CA 1.448 63.534 62.100 -0.024 0.000 1.142 262 T CB -0.528 68.318 68.868 -0.036 0.000 0.866 262 T HN 0.653 nan 8.240 nan 0.000 0.444 263 Q N 0.947 120.762 119.800 0.025 0.000 2.291 263 Q HA 0.193 4.534 4.340 0.002 0.000 0.205 263 Q C 2.435 178.478 176.000 0.072 0.000 0.970 263 Q CA 1.095 56.922 55.803 0.040 0.000 0.876 263 Q CB -0.280 28.478 28.738 0.033 0.000 0.935 263 Q HN 0.753 nan 8.270 nan 0.000 0.455 264 A N 0.072 122.961 122.820 0.115 0.000 2.238 264 A HA 0.308 4.629 4.320 0.002 0.000 0.208 264 A C 1.408 179.153 177.584 0.269 0.000 1.177 264 A CA 0.733 52.886 52.037 0.192 0.000 0.804 264 A CB -0.151 19.029 19.000 0.300 0.000 0.823 264 A HN 0.429 nan 8.150 nan 0.000 0.482 265 G N -2.528 106.382 108.800 0.183 0.000 2.132 265 G HA2 0.043 4.004 3.960 0.002 0.000 0.234 265 G HA3 0.043 4.004 3.960 0.002 0.000 0.234 265 G C 0.655 175.670 174.900 0.192 0.000 0.989 265 G CA 0.387 45.592 45.100 0.174 0.000 0.676 265 G HN 1.447 nan 8.290 nan 0.000 0.522 266 G N -0.998 107.841 108.800 0.064 0.000 3.247 266 G HA2 0.918 4.879 3.960 0.002 0.000 0.199 266 G HA3 0.918 4.879 3.960 0.002 0.000 0.199 266 G C -0.451 174.305 174.900 -0.240 0.000 1.172 266 G CA 0.516 45.449 45.100 -0.278 0.000 0.844 266 G HN 1.355 nan 8.290 nan 0.000 0.619 267 Q N -1.472 118.129 119.800 -0.331 0.000 2.630 267 Q HA 0.545 4.886 4.340 0.002 0.000 0.295 267 Q C -1.337 174.557 176.000 -0.177 0.000 0.944 267 Q CA -0.937 54.756 55.803 -0.184 0.000 0.766 267 Q CB 1.244 29.920 28.738 -0.103 0.000 1.471 267 Q HN 0.419 nan 8.270 nan 0.000 0.416 268 L N 1.596 122.760 121.223 -0.098 0.000 2.506 268 L HA 0.304 4.645 4.340 0.002 0.000 0.281 268 L C 0.507 177.381 176.870 0.008 0.000 1.228 268 L CA 0.147 54.958 54.840 -0.049 0.000 0.850 268 L CB 0.399 42.451 42.059 -0.012 0.000 1.110 268 L HN 0.881 nan 8.230 nan 0.000 0.496 269 A N 2.570 125.414 122.820 0.040 0.000 2.580 269 A HA 0.140 4.461 4.320 0.002 0.000 0.244 269 A C 0.304 177.956 177.584 0.113 0.000 1.045 269 A CA 0.293 52.414 52.037 0.140 0.000 0.761 269 A CB -0.189 18.767 19.000 -0.074 0.000 0.962 269 A HN 0.650 nan 8.150 nan 0.000 0.512 270 S N 5.190 121.028 115.700 0.230 0.000 2.112 270 S HA 0.339 4.810 4.470 0.002 0.000 0.151 270 S C -2.784 171.971 174.600 0.258 0.000 1.723 270 S CA -0.817 57.499 58.200 0.193 0.000 1.263 270 S CB 0.791 64.081 63.200 0.151 0.000 1.194 270 S HN 0.718 nan 8.310 nan 0.000 0.419 271 P HA 0.133 nan 4.420 nan 0.000 0.262 271 P C -0.277 177.211 177.300 0.313 0.000 1.199 271 P CA -0.099 63.195 63.100 0.323 0.000 0.763 271 P CB 0.544 32.429 31.700 0.308 0.000 0.790 272 R N 1.368 121.940 120.500 0.120 0.000 2.546 272 R HA 0.251 4.592 4.340 0.002 0.000 0.320 272 R C 0.451 176.671 176.300 -0.132 0.000 1.021 272 R CA -0.142 56.024 56.100 0.110 0.000 1.088 272 R CB 0.274 30.604 30.300 0.048 0.000 1.278 272 R HN 0.618 nan 8.270 nan 0.000 0.557 273 S N -2.250 113.114 115.700 -0.561 0.000 2.611 273 S HA 0.472 4.943 4.470 0.002 0.000 0.268 273 S C 0.479 174.459 174.600 -1.034 0.000 1.156 273 S CA -0.469 57.291 58.200 -0.733 0.000 0.817 273 S CB 1.345 64.390 63.200 -0.259 0.000 1.122 273 S HN -0.035 nan 8.310 nan 0.000 0.466 274 A N 1.120 123.556 122.820 -0.641 0.000 1.933 274 A HA 0.274 4.595 4.320 0.002 0.000 0.218 274 A C 2.320 179.816 177.584 -0.147 0.000 1.175 274 A CA 2.184 54.061 52.037 -0.267 0.000 0.628 274 A CB -1.639 17.350 19.000 -0.019 0.000 0.814 274 A HN 1.650 nan 8.150 nan 0.000 0.444 275 A N 0.031 122.777 122.820 -0.123 0.000 1.865 275 A HA -0.210 4.111 4.320 0.002 0.000 0.217 275 A C 1.942 179.525 177.584 -0.002 0.000 1.191 275 A CA 1.697 53.707 52.037 -0.045 0.000 0.623 275 A CB -0.599 18.378 19.000 -0.039 0.000 0.826 275 A HN 0.642 nan 8.150 nan 0.000 0.444 276 E N -0.709 119.484 120.200 -0.012 0.000 2.106 276 E HA -0.208 4.143 4.350 0.002 0.000 0.192 276 E C 1.953 178.651 176.600 0.164 0.000 0.984 276 E CA 1.202 57.697 56.400 0.159 0.000 0.806 276 E CB -0.276 29.522 29.700 0.165 0.000 0.750 276 E HN 0.688 nan 8.360 nan 0.000 0.458 277 N N 0.830 119.548 118.700 0.030 0.000 2.120 277 N HA -0.146 4.595 4.740 0.002 0.000 0.188 277 N C 1.699 177.243 175.510 0.056 0.000 1.024 277 N CA 1.427 54.533 53.050 0.092 0.000 0.852 277 N CB -0.058 38.544 38.487 0.192 0.000 1.003 277 N HN 0.145 nan 8.380 nan 0.000 0.424 278 A N 0.103 122.950 122.820 0.044 0.000 1.930 278 A HA 0.070 4.391 4.320 0.002 0.000 0.217 278 A C 2.280 179.887 177.584 0.038 0.000 1.175 278 A CA 1.700 53.761 52.037 0.040 0.000 0.627 278 A CB -1.063 17.957 19.000 0.033 0.000 0.815 278 A HN 0.417 nan 8.150 nan 0.000 0.443 279 A N -0.382 122.482 122.820 0.073 0.000 1.873 279 A HA -0.007 4.314 4.320 0.002 0.000 0.215 279 A C 2.114 179.709 177.584 0.018 0.000 1.186 279 A CA 1.689 53.794 52.037 0.113 0.000 0.616 279 A CB -0.638 18.518 19.000 0.260 0.000 0.823 279 A HN 0.711 nan 8.150 nan 0.000 0.442 280 L N 0.021 121.138 121.223 -0.177 0.000 2.046 280 L HA -0.201 4.140 4.340 0.002 0.000 0.208 280 L C 2.464 179.208 176.870 -0.210 0.000 1.077 280 L CA 2.672 57.219 54.840 -0.488 0.000 0.747 280 L CB -0.872 40.723 42.059 -0.773 0.000 0.896 280 L HN 0.615 nan 8.230 nan 0.000 0.432 281 Q N -0.990 118.752 119.800 -0.097 0.000 2.135 281 Q HA -0.277 4.064 4.340 0.002 0.000 0.204 281 Q C 2.145 178.132 176.000 -0.022 0.000 0.981 281 Q CA 2.000 57.784 55.803 -0.033 0.000 0.856 281 Q CB -0.107 28.642 28.738 0.019 0.000 0.902 281 Q HN 0.700 nan 8.270 nan 0.000 0.425 282 Q N -0.031 119.761 119.800 -0.013 0.000 2.096 282 Q HA -0.171 4.170 4.340 0.002 0.000 0.204 282 Q C 2.230 178.225 176.000 -0.007 0.000 0.982 282 Q CA 1.397 57.202 55.803 0.004 0.000 0.850 282 Q CB -0.078 28.675 28.738 0.024 0.000 0.901 282 Q HN 0.447 nan 8.270 nan 0.000 0.422 283 L N -0.199 121.006 121.223 -0.029 0.000 2.056 283 L HA -0.165 4.176 4.340 0.002 0.000 0.207 283 L C 2.364 179.207 176.870 -0.045 0.000 1.078 283 L CA 0.686 55.504 54.840 -0.037 0.000 0.749 283 L CB -0.394 41.631 42.059 -0.055 0.000 0.901 283 L HN 0.095 nan 8.230 nan 0.000 0.433 284 V N -0.721 119.158 119.914 -0.057 0.000 2.343 284 V HA -0.249 3.872 4.120 0.002 0.000 0.247 284 V C 2.405 178.489 176.094 -0.017 0.000 1.051 284 V CA 1.462 63.736 62.300 -0.043 0.000 1.036 284 V CB -0.196 31.602 31.823 -0.040 0.000 0.654 284 V HN 0.190 nan 8.190 nan 0.000 0.451 285 V N 0.168 120.078 119.914 -0.007 0.000 2.358 285 V HA -0.235 3.886 4.120 0.002 0.000 0.246 285 V C 2.696 178.789 176.094 -0.001 0.000 1.047 285 V CA 1.964 64.266 62.300 0.003 0.000 1.035 285 V CB -1.026 30.803 31.823 0.010 0.000 0.658 285 V HN 0.560 nan 8.190 nan 0.000 0.452 286 A N -0.360 122.457 122.820 -0.004 0.000 1.902 286 A HA -0.188 4.133 4.320 0.002 0.000 0.217 286 A C 2.136 179.712 177.584 -0.013 0.000 1.181 286 A CA 1.612 53.646 52.037 -0.005 0.000 0.623 286 A CB -0.303 18.693 19.000 -0.007 0.000 0.818 286 A HN 0.426 nan 8.150 nan 0.000 0.443 287 K N -1.042 119.346 120.400 -0.020 0.000 2.426 287 K HA 0.024 4.345 4.320 0.002 0.000 0.193 287 K C 0.445 177.037 176.600 -0.014 0.000 1.028 287 K CA 0.515 56.789 56.287 -0.021 0.000 1.047 287 K CB -0.498 31.982 32.500 -0.033 0.000 0.821 287 K HN 0.549 nan 8.250 nan 0.000 0.513 288 N N 2.010 120.704 118.700 -0.010 0.000 2.721 288 N HA -0.173 4.568 4.740 0.002 0.000 0.249 288 N C -1.386 174.119 175.510 -0.008 0.000 1.072 288 N CA 0.648 53.694 53.050 -0.006 0.000 0.710 288 N CB -0.455 38.029 38.487 -0.005 0.000 0.993 288 N HN 0.106 nan 8.380 nan 0.000 0.547 289 E N -0.516 119.676 120.200 -0.013 0.000 2.260 289 E HA 0.530 4.881 4.350 0.002 0.000 0.266 289 E C -0.330 176.253 176.600 -0.028 0.000 0.887 289 E CA -0.413 55.975 56.400 -0.020 0.000 0.777 289 E CB 1.460 31.144 29.700 -0.026 0.000 1.205 289 E HN 0.369 nan 8.360 nan 0.000 0.414 290 A N 2.090 124.902 122.820 -0.014 0.000 2.483 290 A HA 0.571 4.892 4.320 0.002 0.000 0.238 290 A C 0.016 177.527 177.584 -0.123 0.000 1.070 290 A CA 0.282 52.310 52.037 -0.014 0.000 0.770 290 A CB 0.379 19.426 19.000 0.079 0.000 1.008 290 A HN 0.592 nan 8.150 nan 0.000 0.497 291 A N 1.067 123.798 122.820 -0.149 0.000 2.384 291 A HA 0.766 5.087 4.320 0.002 0.000 0.312 291 A C -0.728 176.752 177.584 -0.175 0.000 1.113 291 A CA -0.565 51.365 52.037 -0.178 0.000 0.779 291 A CB 0.534 19.457 19.000 -0.129 0.000 1.307 291 A HN 0.638 nan 8.150 nan 0.000 0.436 292 F N 0.605 120.523 119.950 -0.054 0.000 2.389 292 F HA 0.484 5.013 4.527 0.003 0.000 0.337 292 F C 0.604 176.349 175.800 -0.092 0.000 1.112 292 F CA -0.239 57.744 58.000 -0.029 0.000 1.192 292 F CB 0.746 39.818 39.000 0.120 0.000 1.185 292 F HN 0.350 nan 8.300 nan 0.000 0.552 293 L N 1.205 122.488 121.223 0.100 0.000 2.376 293 L HA 0.337 4.678 4.340 0.002 0.000 0.267 293 L C 1.246 178.169 176.870 0.088 0.000 1.035 293 L CA -0.452 54.338 54.840 -0.083 0.000 0.800 293 L CB 1.433 43.237 42.059 -0.425 0.000 1.290 293 L HN 0.685 nan 8.230 nan 0.000 0.462 294 S N -0.677 115.071 115.700 0.080 0.000 2.470 294 S HA 0.066 4.537 4.470 0.002 0.000 0.225 294 S C 0.622 175.344 174.600 0.203 0.000 1.006 294 S CA -0.033 58.281 58.200 0.191 0.000 0.934 294 S CB -0.116 63.177 63.200 0.154 0.000 0.778 294 S HN 0.418 nan 8.310 nan 0.000 0.517 295 M N 2.974 122.626 119.600 0.086 0.000 2.233 295 M HA 0.466 4.947 4.480 0.002 0.000 0.350 295 M C 0.381 176.747 176.300 0.110 0.000 1.176 295 M CA 0.329 55.674 55.300 0.074 0.000 1.150 295 M CB 1.064 33.660 32.600 -0.007 0.000 1.530 295 M HN 0.412 nan 8.290 nan 0.000 0.459 296 T N -2.543 112.064 114.554 0.089 0.000 2.816 296 T HA 0.623 4.974 4.350 0.002 0.000 0.299 296 T C -1.024 173.457 174.700 -0.366 0.000 1.230 296 T CA -0.930 61.126 62.100 -0.074 0.000 1.007 296 T CB 1.638 70.336 68.868 -0.282 0.000 1.289 296 T HN 0.757 nan 8.240 nan 0.000 0.508 297 D N -0.124 119.841 120.400 -0.726 0.000 2.891 297 D HA 0.250 4.891 4.640 0.002 0.000 0.332 297 D C 0.720 176.772 176.300 -0.413 0.000 1.369 297 D CA -0.493 53.048 54.000 -0.765 0.000 0.827 297 D CB 0.152 40.136 40.800 -1.359 0.000 1.141 297 D HN 0.339 nan 8.370 nan 0.000 0.464 298 S N 0.410 115.939 115.700 -0.284 0.000 2.406 298 S HA -0.115 4.356 4.470 0.002 0.000 0.228 298 S C 1.675 176.194 174.600 -0.135 0.000 1.020 298 S CA 0.715 58.804 58.200 -0.185 0.000 0.965 298 S CB 0.241 63.355 63.200 -0.143 0.000 0.798 298 S HN 0.414 nan 8.310 nan 0.000 0.488 299 K N 0.758 121.083 120.400 -0.126 0.000 2.007 299 K HA -0.011 4.310 4.320 0.002 0.000 0.206 299 K C -0.301 176.242 176.600 -0.095 0.000 1.047 299 K CA 1.066 57.301 56.287 -0.087 0.000 0.937 299 K CB 0.119 32.579 32.500 -0.066 0.000 0.718 299 K HN 0.163 nan 8.250 nan 0.000 0.438 300 T N 1.589 116.068 114.554 -0.125 0.000 2.930 300 T HA 0.090 4.441 4.350 0.002 0.000 0.313 300 T C -1.543 173.057 174.700 -0.167 0.000 1.019 300 T CA -0.635 61.395 62.100 -0.116 0.000 1.004 300 T CB 1.569 70.387 68.868 -0.083 0.000 0.987 300 T HN 0.143 nan 8.240 nan 0.000 0.456 301 E N 1.917 122.027 120.200 -0.151 0.000 2.652 301 E HA 0.278 4.629 4.350 0.002 0.000 0.255 301 E C 1.419 177.928 176.600 -0.152 0.000 0.952 301 E CA 1.799 58.098 56.400 -0.169 0.000 0.947 301 E CB -0.320 29.315 29.700 -0.108 0.000 0.912 301 E HN 0.924 nan 8.360 nan 0.000 0.489 302 G N 4.402 113.086 108.800 -0.192 0.000 2.217 302 G HA2 -0.301 3.660 3.960 0.002 0.000 0.246 302 G HA3 -0.301 3.660 3.960 0.002 0.000 0.246 302 G C -0.049 174.824 174.900 -0.044 0.000 0.990 302 G CA 0.386 45.439 45.100 -0.078 0.000 0.627 302 G HN 0.494 nan 8.290 nan 0.000 0.522 303 K N 0.668 120.977 120.400 -0.153 0.000 2.419 303 K HA 0.518 4.839 4.320 0.002 0.000 0.244 303 K C -0.738 175.774 176.600 -0.147 0.000 1.045 303 K CA -0.618 55.629 56.287 -0.067 0.000 1.004 303 K CB 0.538 33.003 32.500 -0.060 0.000 1.376 303 K HN 0.115 nan 8.250 nan 0.000 0.460 304 F N 1.722 121.688 119.950 0.026 0.000 2.443 304 F HA 0.125 4.654 4.527 0.002 0.000 0.353 304 F C 1.341 177.103 175.800 -0.063 0.000 1.101 304 F CA 0.181 58.194 58.000 0.022 0.000 1.226 304 F CB 1.077 40.171 39.000 0.158 0.000 1.140 304 F HN 0.385 nan 8.300 nan 0.000 0.557 305 T N -0.147 114.414 114.554 0.012 0.000 2.883 305 T HA 0.575 4.926 4.350 0.002 0.000 0.296 305 T C -0.868 173.770 174.700 -0.103 0.000 1.117 305 T CA -0.915 61.134 62.100 -0.085 0.000 1.006 305 T CB 1.067 69.928 68.868 -0.011 0.000 1.191 305 T HN 0.240 nan 8.240 nan 0.000 0.508 306 Y N 0.818 121.181 120.300 0.104 0.000 2.289 306 Y HA 0.358 4.909 4.550 0.001 0.000 0.332 306 Y C -1.360 174.580 175.900 0.068 0.000 1.324 306 Y CA -1.946 56.205 58.100 0.086 0.000 1.478 306 Y CB -0.056 38.449 38.460 0.075 0.000 1.378 306 Y HN 0.441 nan 8.280 nan 0.000 0.558 307 P HA -0.147 nan 4.420 nan 0.000 0.223 307 P C 1.216 178.585 177.300 0.115 0.000 1.144 307 P CA 2.078 65.263 63.100 0.142 0.000 0.783 307 P CB -0.050 31.714 31.700 0.106 0.000 0.771 308 T N -5.633 109.008 114.554 0.145 0.000 2.985 308 T HA 0.177 4.528 4.350 0.002 0.000 0.266 308 T C 1.676 176.438 174.700 0.104 0.000 1.076 308 T CA 1.071 63.235 62.100 0.106 0.000 1.135 308 T CB -0.704 68.224 68.868 0.100 0.000 0.890 308 T HN 0.208 nan 8.240 nan 0.000 0.480 309 G N 1.023 109.902 108.800 0.131 0.000 2.184 309 G HA2 -0.204 3.757 3.960 0.002 0.000 0.206 309 G HA3 -0.204 3.757 3.960 0.002 0.000 0.206 309 G C -0.147 174.818 174.900 0.108 0.000 0.995 309 G CA 0.115 45.269 45.100 0.091 0.000 0.651 309 G HN 0.899 nan 8.290 nan 0.000 0.511 310 E N 1.271 121.581 120.200 0.184 0.000 2.373 310 E HA 0.574 4.925 4.350 0.002 0.000 0.263 310 E C 0.487 177.197 176.600 0.184 0.000 1.073 310 E CA -0.019 56.509 56.400 0.213 0.000 0.894 310 E CB 0.520 30.393 29.700 0.288 0.000 1.008 310 E HN 0.165 nan 8.360 nan 0.000 0.420 311 S N 2.344 118.125 115.700 0.136 0.000 2.600 311 S HA 0.177 4.648 4.470 0.002 0.000 0.265 311 S C 0.245 174.889 174.600 0.074 0.000 1.325 311 S CA -0.657 57.586 58.200 0.071 0.000 1.002 311 S CB 0.391 63.644 63.200 0.088 0.000 0.921 311 S HN 0.400 nan 8.310 nan 0.000 0.554 312 L N 1.938 123.144 121.223 -0.028 0.000 2.456 312 L HA 0.108 4.449 4.340 0.002 0.000 0.272 312 L C 1.287 178.291 176.870 0.224 0.000 1.189 312 L CA -0.317 54.533 54.840 0.016 0.000 0.846 312 L CB 0.255 42.342 42.059 0.047 0.000 1.111 312 L HN 0.641 nan 8.230 nan 0.000 0.475 313 V N 0.086 120.222 119.914 0.371 0.000 3.643 313 V HA 0.230 4.351 4.120 0.002 0.000 0.280 313 V C -0.193 176.067 176.094 0.277 0.000 1.351 313 V CA -0.079 62.387 62.300 0.277 0.000 1.073 313 V CB -0.395 31.584 31.823 0.260 0.000 0.863 313 V HN 0.702 nan 8.190 nan 0.000 0.436 314 Y N 0.845 121.231 120.300 0.144 0.000 2.558 314 Y HA 0.696 5.247 4.550 0.001 0.000 0.333 314 Y C -0.907 174.924 175.900 -0.114 0.000 1.125 314 Y CA -0.032 58.082 58.100 0.023 0.000 1.039 314 Y CB 1.954 40.449 38.460 0.057 0.000 1.331 314 Y HN 0.241 nan 8.280 nan 0.000 0.456 315 S N 3.239 118.116 115.700 -1.372 0.000 2.537 315 S HA 0.429 4.900 4.470 0.002 0.000 0.271 315 S C -1.735 171.626 174.600 -2.065 0.000 1.148 315 S CA -0.942 56.166 58.200 -1.820 0.000 0.868 315 S CB 1.734 64.334 63.200 -1.000 0.000 1.115 315 S HN 0.699 nan 8.310 nan 0.000 0.461 316 N N 0.596 117.771 118.700 -2.542 0.000 2.642 316 N HA 0.324 5.066 4.740 0.002 0.000 0.308 316 N C -1.576 173.344 175.510 -0.984 0.000 1.914 316 N CA -0.578 51.598 53.050 -1.457 0.000 0.893 316 N CB 0.076 37.904 38.487 -1.097 0.000 1.322 316 N HN 0.722 nan 8.380 nan 0.000 0.490 317 W N 1.625 122.555 121.300 -0.617 0.000 2.257 317 W HA 0.328 4.989 4.660 0.001 0.000 0.337 317 W C 1.142 177.564 176.519 -0.160 0.000 1.321 317 W CA -0.708 56.478 57.345 -0.264 0.000 1.267 317 W CB 0.459 29.794 29.460 -0.208 0.000 1.187 317 W HN 0.178 nan 8.180 nan 0.000 0.565 318 A N 5.114 128.068 122.820 0.223 0.000 2.346 318 A HA 0.360 4.681 4.320 0.002 0.000 0.252 318 A C -2.179 175.482 177.584 0.128 0.000 1.089 318 A CA -1.313 50.825 52.037 0.168 0.000 0.797 318 A CB -0.475 18.677 19.000 0.253 0.000 1.047 318 A HN 0.425 nan 8.150 nan 0.000 0.494 319 P HA 0.218 nan 4.420 nan 0.000 0.262 319 P C 0.981 178.299 177.300 0.031 0.000 1.182 319 P CA 2.058 65.184 63.100 0.043 0.000 0.761 319 P CB 0.465 32.186 31.700 0.035 0.000 0.795 320 G N 1.552 110.347 108.800 -0.009 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 0.121 174.974 174.900 -0.079 0.000 0.982 320 G CA -0.241 44.838 45.100 -0.035 0.000 0.632 320 G HN 0.518 nan 8.290 nan 0.000 0.529 321 E N 1.488 121.637 120.200 -0.084 0.000 2.248 321 E HA 0.483 4.834 4.350 0.002 0.000 0.272 321 E C -2.260 173.945 176.600 -0.659 0.000 1.008 321 E CA -1.819 54.459 56.400 -0.203 0.000 0.856 321 E CB 1.571 31.296 29.700 0.040 0.000 1.120 321 E HN 0.297 nan 8.360 nan 0.000 0.397 322 P HA 0.136 nan 4.420 nan 0.000 0.278 322 P C -0.059 177.078 177.300 -0.270 0.000 1.238 322 P CA -0.264 62.455 63.100 -0.635 0.000 0.794 322 P CB 0.709 31.930 31.700 -0.799 0.000 0.955 323 N N 0.353 118.984 118.700 -0.116 0.000 2.159 323 N HA -0.011 4.730 4.740 0.002 0.000 0.217 323 N C 0.029 175.528 175.510 -0.018 0.000 1.223 323 N CA -0.192 52.822 53.050 -0.060 0.000 0.896 323 N CB -0.770 37.697 38.487 -0.033 0.000 1.064 323 N HN 0.270 nan 8.380 nan 0.000 0.518 324 D N 0.992 121.397 120.400 0.009 0.000 2.704 324 D HA -0.255 4.386 4.640 0.002 0.000 0.232 324 D C -0.939 175.371 176.300 0.018 0.000 1.183 324 D CA 0.795 54.809 54.000 0.024 0.000 0.647 324 D CB -1.317 39.486 40.800 0.004 0.000 1.013 324 D HN 0.549 nan 8.370 nan 0.000 0.415 325 D N -0.545 119.872 120.400 0.029 0.000 2.533 325 D HA 0.341 4.982 4.640 0.002 0.000 0.236 325 D C 1.699 178.014 176.300 0.026 0.000 1.137 325 D CA 1.813 55.830 54.000 0.028 0.000 0.867 325 D CB 0.175 41.000 40.800 0.042 0.000 1.170 325 D HN 0.500 nan 8.370 nan 0.000 0.474 326 G N 2.519 111.329 108.800 0.018 0.000 2.175 326 G HA2 -0.228 3.733 3.960 0.002 0.000 0.265 326 G HA3 -0.228 3.733 3.960 0.002 0.000 0.265 326 G C 1.067 175.972 174.900 0.009 0.000 0.979 326 G CA 0.542 45.651 45.100 0.015 0.000 0.663 326 G HN 1.666 nan 8.290 nan 0.000 0.533 327 G N -1.218 107.585 108.800 0.006 0.000 2.198 327 G HA2 0.086 4.047 3.960 0.002 0.000 0.260 327 G HA3 0.086 4.047 3.960 0.002 0.000 0.260 327 G C 0.675 175.573 174.900 -0.004 0.000 1.025 327 G CA 1.583 46.681 45.100 -0.003 0.000 0.769 327 G HN 2.419 nan 8.290 nan 0.000 0.507 328 S N -1.507 114.197 115.700 0.006 0.000 2.828 328 S HA 0.452 4.923 4.470 0.002 0.000 0.240 328 S C -0.374 174.236 174.600 0.017 0.000 0.912 328 S CA -0.367 57.835 58.200 0.004 0.000 1.100 328 S CB 0.503 63.708 63.200 0.009 0.000 1.271 328 S HN 0.431 nan 8.310 nan 0.000 0.476 329 E N 1.260 121.478 120.200 0.029 0.000 2.149 329 E HA 0.326 4.677 4.350 0.002 0.000 0.255 329 E C -0.895 175.746 176.600 0.068 0.000 0.888 329 E CA -0.503 55.934 56.400 0.062 0.000 0.742 329 E CB 1.045 30.801 29.700 0.094 0.000 1.164 329 E HN 0.199 nan 8.360 nan 0.000 0.422 330 D N 1.070 121.473 120.400 0.004 0.000 2.433 330 D HA 0.098 4.739 4.640 0.002 0.000 0.211 330 D C 0.110 176.377 176.300 -0.055 0.000 1.114 330 D CA 0.062 54.020 54.000 -0.069 0.000 0.837 330 D CB 0.389 41.084 40.800 -0.176 0.000 0.984 330 D HN 0.248 nan 8.370 nan 0.000 0.505 331 c N 0.177 118.750 118.600 -0.045 0.000 2.423 331 c HA 0.722 5.293 4.570 0.002 0.000 0.378 331 c C 0.130 174.291 174.090 0.118 0.000 1.244 331 c CA -0.636 55.596 56.329 -0.163 0.000 1.978 331 c CB 2.161 44.370 42.510 -0.502 0.000 2.252 331 c HN -0.081 nan 8.230 nan 0.000 0.526 332 V N 1.626 121.582 119.914 0.070 0.000 2.588 332 V HA 0.496 4.617 4.120 0.002 0.000 0.304 332 V C -0.408 175.691 176.094 0.009 0.000 1.042 332 V CA -0.420 61.881 62.300 0.001 0.000 0.877 332 V CB 1.607 33.273 31.823 -0.262 0.000 0.996 332 V HN 0.992 nan 8.190 nan 0.000 0.425 333 E N 4.545 124.680 120.200 -0.108 0.000 2.227 333 E HA 0.743 5.094 4.350 0.002 0.000 0.268 333 E C -1.134 175.218 176.600 -0.413 0.000 0.907 333 E CA -0.846 55.429 56.400 -0.207 0.000 0.786 333 E CB 3.136 32.719 29.700 -0.194 0.000 1.191 333 E HN 0.631 nan 8.360 nan 0.000 0.411 334 I N 3.069 123.432 120.570 -0.345 0.000 2.378 334 I HA 0.334 4.505 4.170 0.002 0.000 0.291 334 I C -1.140 174.924 176.117 -0.089 0.000 0.992 334 I CA -0.964 60.171 61.300 -0.276 0.000 1.154 334 I CB 0.434 38.297 38.000 -0.227 0.000 1.315 334 I HN 0.504 nan 8.210 nan 0.000 0.448 335 F N 4.023 123.992 119.950 0.031 0.000 2.399 335 F HA 0.183 4.711 4.527 0.002 0.000 0.313 335 F C 2.128 177.933 175.800 0.008 0.000 1.202 335 F CA -0.568 57.441 58.000 0.014 0.000 1.192 335 F CB 0.404 39.426 39.000 0.037 0.000 1.256 335 F HN 0.580 nan 8.300 nan 0.000 0.558 336 T N -2.300 112.382 114.554 0.213 0.000 2.977 336 T HA -0.191 4.160 4.350 0.002 0.000 0.271 336 T C 1.134 175.894 174.700 0.101 0.000 1.105 336 T CA 1.223 63.384 62.100 0.100 0.000 1.116 336 T CB -0.632 68.264 68.868 0.046 0.000 0.878 336 T HN 0.569 nan 8.240 nan 0.000 0.509 337 N N 1.424 120.213 118.700 0.147 0.000 2.398 337 N HA 0.205 4.946 4.740 0.002 0.000 0.188 337 N C 1.574 177.164 175.510 0.133 0.000 1.122 337 N CA 0.692 53.814 53.050 0.119 0.000 0.866 337 N CB -0.472 38.082 38.487 0.111 0.000 0.970 337 N HN 0.612 nan 8.380 nan 0.000 0.462 338 G N -0.489 108.408 108.800 0.160 0.000 2.225 338 G HA2 -0.277 3.684 3.960 0.002 0.000 0.254 338 G HA3 -0.277 3.684 3.960 0.002 0.000 0.254 338 G C -0.018 174.997 174.900 0.193 0.000 0.988 338 G CA 0.272 45.464 45.100 0.152 0.000 0.625 338 G HN 0.382 nan 8.290 nan 0.000 0.527 339 K N -0.335 120.187 120.400 0.204 0.000 2.126 339 K HA 0.461 4.782 4.320 0.002 0.000 0.257 339 K C -0.062 176.640 176.600 0.171 0.000 1.007 339 K CA -0.431 55.948 56.287 0.153 0.000 0.928 339 K CB 0.553 33.174 32.500 0.201 0.000 1.013 339 K HN 0.202 nan 8.250 nan 0.000 0.473 340 W N 0.560 121.704 121.300 -0.259 0.000 2.512 340 W HA 0.350 5.012 4.660 0.003 0.000 0.335 340 W C 0.297 176.681 176.519 -0.224 0.000 1.088 340 W CA -0.733 56.370 57.345 -0.402 0.000 1.236 340 W CB 0.204 29.266 29.460 -0.664 0.000 1.307 340 W HN 0.524 nan 8.180 nan 0.000 0.567 341 N N 1.593 120.248 118.700 -0.074 0.000 2.369 341 N HA 0.155 4.896 4.740 0.002 0.000 0.287 341 N C -1.509 174.079 175.510 0.129 0.000 1.067 341 N CA -0.493 52.584 53.050 0.045 0.000 0.888 341 N CB 1.264 39.643 38.487 -0.179 0.000 1.616 341 N HN 0.331 nan 8.380 nan 0.000 0.482 342 D N 1.577 122.110 120.400 0.222 0.000 2.345 342 D HA 0.377 5.018 4.640 0.002 0.000 0.247 342 D C -0.226 176.169 176.300 0.157 0.000 1.108 342 D CA 0.020 54.144 54.000 0.206 0.000 0.894 342 D CB 1.313 42.245 40.800 0.220 0.000 1.203 342 D HN 0.459 nan 8.370 nan 0.000 0.430 343 R N 0.468 121.070 120.500 0.171 0.000 2.799 343 R HA 0.649 4.990 4.340 0.002 0.000 0.270 343 R C -1.300 175.099 176.300 0.165 0.000 1.010 343 R CA -0.771 55.430 56.100 0.167 0.000 0.916 343 R CB 1.710 32.120 30.300 0.184 0.000 1.228 343 R HN 0.555 nan 8.270 nan 0.000 0.469 344 A N 1.388 124.295 122.820 0.145 0.000 2.548 344 A HA 0.083 4.404 4.320 0.002 0.000 0.247 344 A C 0.922 178.605 177.584 0.164 0.000 1.067 344 A CA 0.013 52.120 52.037 0.115 0.000 0.757 344 A CB -0.401 18.660 19.000 0.102 0.000 0.996 344 A HN 0.946 nan 8.150 nan 0.000 0.504 345 c N 2.423 121.051 118.600 0.047 0.000 2.422 345 c HA -0.024 4.547 4.570 0.002 0.000 0.286 345 c C 2.565 176.735 174.090 0.133 0.000 1.412 345 c CA 0.931 57.240 56.329 -0.034 0.000 1.786 345 c CB -1.421 40.978 42.510 -0.184 0.000 1.835 345 c HN 1.000 nan 8.230 nan 0.000 0.533 346 G N 0.259 109.144 108.800 0.141 0.000 2.534 346 G HA2 -0.036 3.925 3.960 0.002 0.000 0.217 346 G HA3 -0.036 3.925 3.960 0.002 0.000 0.217 346 G C 0.638 175.662 174.900 0.207 0.000 1.128 346 G CA 0.282 45.472 45.100 0.150 0.000 0.784 346 G HN 0.477 nan 8.290 nan 0.000 0.542 347 E N 0.553 120.920 120.200 0.278 0.000 2.409 347 E HA 0.231 4.582 4.350 0.002 0.000 0.257 347 E C -0.148 176.632 176.600 0.301 0.000 1.150 347 E CA 0.196 56.740 56.400 0.241 0.000 0.942 347 E CB 0.725 30.539 29.700 0.190 0.000 0.979 347 E HN 0.197 nan 8.360 nan 0.000 0.447 348 K N 2.193 122.676 120.400 0.137 0.000 2.265 348 K HA 0.394 4.715 4.320 0.002 0.000 0.267 348 K C 0.087 176.637 176.600 -0.083 0.000 0.994 348 K CA -0.655 55.701 56.287 0.115 0.000 0.860 348 K CB 1.344 33.903 32.500 0.098 0.000 1.099 348 K HN 0.105 nan 8.250 nan 0.000 0.448 349 R N 1.588 121.953 120.500 -0.225 0.000 2.867 349 R HA 0.360 4.701 4.340 0.002 0.000 0.268 349 R C -0.721 175.490 176.300 -0.148 0.000 1.014 349 R CA -1.389 54.471 56.100 -0.400 0.000 0.946 349 R CB 0.985 30.624 30.300 -1.102 0.000 1.208 349 R HN 0.431 nan 8.270 nan 0.000 0.477 350 L N 1.356 122.502 121.223 -0.129 0.000 2.540 350 L HA 0.027 4.368 4.340 0.002 0.000 0.276 350 L C -0.529 176.308 176.870 -0.055 0.000 1.212 350 L CA 0.413 55.210 54.840 -0.072 0.000 0.893 350 L CB 0.530 42.538 42.059 -0.085 0.000 1.138 350 L HN 0.262 nan 8.230 nan 0.000 0.491 351 V N 6.558 126.422 119.914 -0.083 0.000 2.389 351 V HA 0.320 4.441 4.120 0.002 0.000 0.264 351 V C -0.102 175.923 176.094 -0.115 0.000 1.049 351 V CA -0.409 61.842 62.300 -0.081 0.000 0.932 351 V CB 0.991 32.722 31.823 -0.153 0.000 1.011 351 V HN 0.533 nan 8.190 nan 0.000 0.475 352 V N 4.831 124.709 119.914 -0.060 0.000 2.483 352 V HA 0.418 4.539 4.120 0.002 0.000 0.297 352 V C -0.108 175.980 176.094 -0.011 0.000 1.027 352 V CA -0.467 61.807 62.300 -0.043 0.000 0.855 352 V CB 1.712 33.484 31.823 -0.085 0.000 0.995 352 V HN 0.951 nan 8.190 nan 0.000 0.424 353 c N 3.774 122.376 118.600 0.004 0.000 2.399 353 c HA 0.776 5.347 4.570 0.002 0.000 0.348 353 c C 0.194 174.201 174.090 -0.139 0.000 1.183 353 c CA -0.758 55.488 56.329 -0.138 0.000 2.023 353 c CB 1.247 43.578 42.510 -0.298 0.000 2.361 353 c HN 1.006 nan 8.230 nan 0.000 0.521 354 E N 0.564 120.547 120.200 -0.361 0.000 2.212 354 E HA 0.790 5.141 4.350 0.002 0.000 0.268 354 E C -1.647 174.551 176.600 -0.671 0.000 0.902 354 E CA -0.323 55.886 56.400 -0.318 0.000 0.779 354 E CB 1.359 30.946 29.700 -0.189 0.000 1.172 354 E HN 0.522 nan 8.360 nan 0.000 0.409 355 F N 0.000 119.895 119.950 -0.091 0.000 2.286 355 F HA 0.000 4.527 4.527 0.000 0.000 0.279 355 F CA 0.000 57.960 58.000 -0.067 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