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 3oq9_1_D DATA FIRST_RESID 223 DATA SEQUENCE KYIPRIAEDM TIQEAKKFAR ENNIKEGKID EIMHDSIQDT AEQKVQLLLC DATA SEQUENCE WYQSHGKSDA YQDLIKGLKK AECRRTLDKF QDMVQK 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 223 K HA 0.000 nan 4.320 nan 0.000 0.191 223 K C 0.000 176.538 176.600 -0.103 0.000 0.988 223 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 223 K CB 0.000 32.401 32.500 -0.165 0.000 1.064 224 Y N 1.346 121.698 120.300 0.087 0.000 2.420 224 Y HA 0.040 4.590 4.550 0.000 0.000 0.292 224 Y C 1.921 177.894 175.900 0.122 0.000 1.119 224 Y CA 0.467 58.681 58.100 0.190 0.000 1.229 224 Y CB -0.104 38.629 38.460 0.455 0.000 1.026 224 Y HN -0.071 nan 8.280 nan 0.000 0.554 225 I N 0.842 121.478 120.570 0.111 0.000 2.300 225 I HA -0.284 3.886 4.170 0.000 0.000 0.252 225 I C -0.505 175.618 176.117 0.011 0.000 1.119 225 I CA 1.581 62.872 61.300 -0.014 0.000 1.384 225 I CB -1.763 36.142 38.000 -0.158 0.000 1.062 225 I HN 0.163 nan 8.210 nan 0.000 0.426 226 P HA -0.111 nan 4.420 nan 0.000 0.214 226 P C 1.561 178.889 177.300 0.047 0.000 1.167 226 P CA 1.367 64.477 63.100 0.017 0.000 0.882 226 P CB -0.087 31.610 31.700 -0.005 0.000 0.777 227 R N -0.505 120.042 120.500 0.079 0.000 2.200 227 R HA -0.054 4.286 4.340 0.000 0.000 0.234 227 R C 2.531 178.911 176.300 0.133 0.000 1.127 227 R CA 0.864 57.026 56.100 0.104 0.000 0.989 227 R CB -0.890 29.494 30.300 0.139 0.000 0.869 227 R HN 0.291 nan 8.270 nan 0.000 0.459 228 I N 0.447 121.114 120.570 0.161 0.000 2.235 228 I HA -0.162 4.008 4.170 0.000 0.000 0.241 228 I C 2.244 178.379 176.117 0.031 0.000 1.085 228 I CA 1.184 62.568 61.300 0.139 0.000 1.378 228 I CB -0.258 37.797 38.000 0.093 0.000 1.076 228 I HN 0.148 nan 8.210 nan 0.000 0.415 229 A N 0.893 123.713 122.820 -0.000 0.000 1.958 229 A HA -0.308 4.012 4.320 0.000 0.000 0.221 229 A C 1.988 179.571 177.584 -0.002 0.000 1.178 229 A CA 2.193 54.219 52.037 -0.018 0.000 0.642 229 A CB -0.903 18.093 19.000 -0.007 0.000 0.816 229 A HN 0.665 nan 8.150 nan 0.000 0.453 230 E N -0.126 120.084 120.200 0.016 0.000 2.082 230 E HA -0.269 4.081 4.350 0.000 0.000 0.215 230 E C 1.326 177.933 176.600 0.011 0.000 1.048 230 E CA 1.564 57.974 56.400 0.017 0.000 0.869 230 E CB -0.457 29.261 29.700 0.030 0.000 0.773 230 E HN 0.621 nan 8.360 nan 0.000 0.466 231 D N 0.059 120.468 120.400 0.016 0.000 2.317 231 D HA -0.004 4.636 4.640 0.000 0.000 0.211 231 D C 1.196 177.491 176.300 -0.009 0.000 0.966 231 D CA 0.627 54.631 54.000 0.007 0.000 0.876 231 D CB 0.032 40.842 40.800 0.016 0.000 0.927 231 D HN 0.204 nan 8.370 nan 0.000 0.519 232 M N -0.189 119.398 119.600 -0.022 0.000 1.855 232 M HA 0.161 4.641 4.480 0.000 0.000 0.221 232 M C 0.541 176.825 176.300 -0.027 0.000 1.275 232 M CA 0.363 55.638 55.300 -0.042 0.000 0.937 232 M CB 0.548 33.102 32.600 -0.077 0.000 1.279 232 M HN -0.339 nan 8.290 nan 0.000 0.490 233 T N -0.016 114.520 114.554 -0.029 0.000 2.906 233 T HA 0.314 4.664 4.350 0.000 0.000 0.295 233 T C 0.520 175.215 174.700 -0.008 0.000 1.061 233 T CA -0.654 61.437 62.100 -0.014 0.000 1.000 233 T CB 1.951 70.812 68.868 -0.011 0.000 1.103 233 T HN 0.535 nan 8.240 nan 0.000 0.486 234 I N 1.990 122.561 120.570 0.001 0.000 2.361 234 I HA -0.121 4.050 4.170 0.000 0.000 0.251 234 I C 2.064 178.190 176.117 0.015 0.000 1.133 234 I CA 1.846 63.152 61.300 0.009 0.000 1.413 234 I CB -0.169 37.837 38.000 0.010 0.000 1.073 234 I HN 0.640 nan 8.210 nan 0.000 0.424 235 Q N -0.250 119.557 119.800 0.012 0.000 2.204 235 Q HA -0.102 4.238 4.340 0.000 0.000 0.198 235 Q C 1.944 177.956 176.000 0.020 0.000 0.946 235 Q CA 1.275 57.088 55.803 0.017 0.000 0.859 235 Q CB -0.031 28.714 28.738 0.012 0.000 0.946 235 Q HN 0.630 nan 8.270 nan 0.000 0.474 236 E N 1.461 121.667 120.200 0.011 0.000 2.006 236 E HA -0.131 4.219 4.350 0.000 0.000 0.192 236 E C 2.118 178.742 176.600 0.039 0.000 0.993 236 E CA 0.947 57.355 56.400 0.012 0.000 0.808 236 E CB -0.310 29.380 29.700 -0.016 0.000 0.764 236 E HN 0.261 nan 8.360 nan 0.000 0.449 237 A N 2.151 124.978 122.820 0.011 0.000 1.958 237 A HA -0.326 3.994 4.320 0.000 0.000 0.221 237 A C 2.136 179.793 177.584 0.123 0.000 1.178 237 A CA 2.172 54.235 52.037 0.043 0.000 0.642 237 A CB -0.696 18.300 19.000 -0.007 0.000 0.816 237 A HN 0.210 nan 8.150 nan 0.000 0.453 238 K N -0.180 120.261 120.400 0.069 0.000 1.980 238 K HA -0.261 4.059 4.320 0.000 0.000 0.223 238 K C 2.023 178.658 176.600 0.059 0.000 1.052 238 K CA 2.248 58.570 56.287 0.059 0.000 0.974 238 K CB -0.297 32.226 32.500 0.038 0.000 0.734 238 K HN 0.421 nan 8.250 nan 0.000 0.447 239 K N -0.331 120.100 120.400 0.051 0.000 2.160 239 K HA -0.185 4.135 4.320 0.000 0.000 0.206 239 K C 1.934 178.549 176.600 0.025 0.000 1.047 239 K CA 1.515 57.820 56.287 0.030 0.000 0.930 239 K CB -0.344 32.173 32.500 0.028 0.000 0.720 239 K HN 0.165 nan 8.250 nan 0.000 0.450 240 F N 1.634 121.530 119.950 -0.090 0.000 1.991 240 F HA -0.320 4.207 4.527 0.000 0.000 0.298 240 F C 2.278 177.982 175.800 -0.161 0.000 1.225 240 F CA 1.734 59.642 58.000 -0.153 0.000 1.187 240 F CB -1.063 37.819 39.000 -0.198 0.000 0.954 240 F HN 0.036 nan 8.300 nan 0.000 0.510 241 A N 0.610 123.236 122.820 -0.324 0.000 1.882 241 A HA -0.385 3.935 4.320 0.000 0.000 0.220 241 A C 2.418 179.898 177.584 -0.174 0.000 1.253 241 A CA 2.784 54.642 52.037 -0.299 0.000 0.664 241 A CB -1.418 17.615 19.000 0.054 0.000 0.838 241 A HN 0.611 nan 8.150 nan 0.000 0.460 242 R N -0.652 119.804 120.500 -0.074 0.000 2.154 242 R HA -0.197 4.143 4.340 0.000 0.000 0.248 242 R C 0.970 177.221 176.300 -0.081 0.000 1.155 242 R CA 1.788 57.863 56.100 -0.042 0.000 0.979 242 R CB -0.128 30.162 30.300 -0.017 0.000 0.869 242 R HN 0.473 nan 8.270 nan 0.000 0.452 243 E N 0.370 120.477 120.200 -0.155 0.000 2.304 243 E HA 0.050 4.400 4.350 0.000 0.000 0.212 243 E C -0.954 175.495 176.600 -0.251 0.000 1.185 243 E CA -0.011 56.290 56.400 -0.166 0.000 1.326 243 E CB -0.096 29.516 29.700 -0.146 0.000 1.283 243 E HN 0.256 nan 8.360 nan 0.000 0.440 244 N N 1.336 119.916 118.700 -0.199 0.000 2.453 244 N HA 0.041 4.781 4.740 0.000 0.000 0.267 244 N C -0.885 174.679 175.510 0.090 0.000 1.482 244 N CA -0.187 52.788 53.050 -0.125 0.000 0.841 244 N CB 0.369 38.591 38.487 -0.440 0.000 1.408 244 N HN 0.056 nan 8.380 nan 0.000 0.490 245 N N 0.898 119.615 118.700 0.028 0.000 2.754 245 N HA -0.142 4.598 4.740 0.000 0.000 0.248 245 N C -0.142 175.399 175.510 0.052 0.000 1.093 245 N CA 0.418 53.489 53.050 0.035 0.000 0.699 245 N CB -0.992 37.512 38.487 0.029 0.000 1.016 245 N HN 0.332 nan 8.380 nan 0.000 0.552 246 I N 0.276 120.890 120.570 0.073 0.000 3.874 246 I HA 0.114 4.284 4.170 0.000 0.000 0.331 246 I C 0.557 176.699 176.117 0.043 0.000 1.489 246 I CA 0.100 61.449 61.300 0.081 0.000 1.187 246 I CB -0.861 37.233 38.000 0.158 0.000 1.150 246 I HN 0.121 nan 8.210 nan 0.000 0.412 247 K N 1.199 121.613 120.400 0.023 0.000 7.314 247 K HA -0.185 4.135 4.320 0.000 0.000 0.694 247 K C 0.674 177.283 176.600 0.016 0.000 2.568 247 K CA 0.450 56.746 56.287 0.014 0.000 1.889 247 K CB 0.026 32.534 32.500 0.013 0.000 2.060 247 K HN 0.348 nan 8.250 nan 0.000 0.284 248 E N 1.236 121.442 120.200 0.010 0.000 2.158 248 E HA -0.101 4.249 4.350 0.000 0.000 0.191 248 E C 2.056 178.665 176.600 0.014 0.000 0.982 248 E CA 1.013 57.419 56.400 0.010 0.000 0.823 248 E CB 0.024 29.726 29.700 0.004 0.000 0.766 248 E HN 0.789 nan 8.360 nan 0.000 0.468 249 G N 2.203 111.010 108.800 0.012 0.000 2.422 249 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 249 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 249 G C 1.534 176.447 174.900 0.021 0.000 1.146 249 G CA 0.831 45.939 45.100 0.014 0.000 0.769 249 G HN 0.116 nan 8.290 nan 0.000 0.547 250 K N 0.018 120.432 120.400 0.024 0.000 2.002 250 K HA -0.037 4.283 4.320 0.000 0.000 0.209 250 K C 2.404 179.028 176.600 0.039 0.000 1.048 250 K CA 1.006 57.312 56.287 0.031 0.000 0.930 250 K CB -0.185 32.335 32.500 0.033 0.000 0.714 250 K HN 0.185 nan 8.250 nan 0.000 0.438 251 I N 2.511 123.105 120.570 0.039 0.000 2.361 251 I HA -0.250 3.920 4.170 0.000 0.000 0.251 251 I C 1.535 177.678 176.117 0.044 0.000 1.133 251 I CA 1.389 62.715 61.300 0.044 0.000 1.413 251 I CB -1.177 36.846 38.000 0.038 0.000 1.073 251 I HN 0.278 nan 8.210 nan 0.000 0.424 252 D N 1.054 121.476 120.400 0.038 0.000 2.182 252 D HA -0.235 4.405 4.640 0.000 0.000 0.201 252 D C 1.970 178.310 176.300 0.066 0.000 0.986 252 D CA 1.462 55.488 54.000 0.043 0.000 0.847 252 D CB -0.108 40.708 40.800 0.026 0.000 0.942 252 D HN 0.651 nan 8.370 nan 0.000 0.467 253 E N 1.196 121.432 120.200 0.060 0.000 2.047 253 E HA -0.134 4.216 4.350 0.000 0.000 0.191 253 E C 2.120 178.764 176.600 0.074 0.000 0.987 253 E CA 0.760 57.205 56.400 0.073 0.000 0.799 253 E CB -0.444 29.287 29.700 0.053 0.000 0.752 253 E HN 0.236 nan 8.360 nan 0.000 0.449 254 I N 1.628 122.233 120.570 0.058 0.000 3.176 254 I HA -0.140 4.030 4.170 0.000 0.000 0.275 254 I C 2.581 178.727 176.117 0.049 0.000 1.298 254 I CA 0.707 62.035 61.300 0.048 0.000 1.445 254 I CB -0.435 37.594 38.000 0.048 0.000 1.075 254 I HN 0.382 nan 8.210 nan 0.000 0.482 255 M N -0.283 119.357 119.600 0.066 0.000 2.191 255 M HA -0.091 4.389 4.480 0.000 0.000 0.262 255 M C 2.366 178.721 176.300 0.092 0.000 1.083 255 M CA 1.748 57.089 55.300 0.069 0.000 1.154 255 M CB -0.904 31.737 32.600 0.068 0.000 1.344 255 M HN 0.013 nan 8.290 nan 0.000 0.431 256 H N 0.795 119.872 119.070 0.012 0.000 2.495 256 H HA -0.027 4.529 4.556 0.000 0.000 0.287 256 H C 1.648 176.982 175.328 0.011 0.000 1.033 256 H CA 1.572 57.626 56.048 0.010 0.000 1.307 256 H CB -0.344 29.424 29.762 0.009 0.000 1.401 256 H HN 0.517 nan 8.280 nan 0.000 0.555 257 D N 0.007 120.390 120.400 -0.029 0.000 2.354 257 D HA -0.111 4.529 4.640 0.000 0.000 0.216 257 D C -0.186 176.048 176.300 -0.110 0.000 0.970 257 D CA 1.287 55.239 54.000 -0.080 0.000 0.905 257 D CB 0.011 40.806 40.800 -0.008 0.000 0.903 257 D HN 0.472 nan 8.370 nan 0.000 0.508 258 S N -1.222 114.418 115.700 -0.100 0.000 2.949 258 S HA 0.087 4.557 4.470 0.000 0.000 0.136 258 S C 0.988 175.567 174.600 -0.035 0.000 0.855 258 S CA -0.627 57.530 58.200 -0.072 0.000 0.869 258 S CB -1.531 61.645 63.200 -0.039 0.000 1.577 258 S HN 0.126 nan 8.310 nan 0.000 0.602 259 I N 0.715 121.266 120.570 -0.032 0.000 2.462 259 I HA -0.226 3.944 4.170 0.000 0.000 0.259 259 I C 1.387 177.507 176.117 0.005 0.000 1.156 259 I CA 1.524 62.829 61.300 0.008 0.000 1.417 259 I CB -0.160 37.859 38.000 0.031 0.000 1.088 259 I HN 0.586 nan 8.210 nan 0.000 0.442 260 Q N 0.286 120.082 119.800 -0.007 0.000 2.719 260 Q HA 0.224 4.564 4.340 0.000 0.000 0.376 260 Q C -1.054 174.941 176.000 -0.008 0.000 0.856 260 Q CA -0.158 55.642 55.803 -0.004 0.000 1.038 260 Q CB 0.837 29.572 28.738 -0.005 0.000 1.418 260 Q HN 0.089 nan 8.270 nan 0.000 0.395 261 D N -0.580 119.816 120.400 -0.006 0.000 2.470 261 D HA 0.165 4.805 4.640 0.000 0.000 0.233 261 D C -0.147 176.152 176.300 -0.001 0.000 1.372 261 D CA -0.223 53.774 54.000 -0.006 0.000 0.994 261 D CB 1.434 42.227 40.800 -0.012 0.000 1.377 261 D HN 0.013 nan 8.370 nan 0.000 0.586 262 T N 1.410 115.964 114.554 0.000 0.000 3.054 262 T HA 0.375 4.725 4.350 0.000 0.000 0.255 262 T C 1.587 176.289 174.700 0.002 0.000 1.035 262 T CA 0.435 62.536 62.100 0.002 0.000 0.941 262 T CB 0.602 69.471 68.868 0.002 0.000 1.026 262 T HN 0.439 nan 8.240 nan 0.000 0.533 263 A N 2.518 125.339 122.820 0.001 0.000 2.240 263 A HA -0.173 4.147 4.320 0.000 0.000 0.199 263 A C 2.079 179.665 177.584 0.004 0.000 1.172 263 A CA 1.405 53.443 52.037 0.002 0.000 0.807 263 A CB -0.593 18.407 19.000 0.000 0.000 0.830 263 A HN 0.383 nan 8.150 nan 0.000 0.527 264 E N -1.432 118.771 120.200 0.005 0.000 2.230 264 E HA -0.126 4.225 4.350 0.000 0.000 0.192 264 E C 2.035 178.643 176.600 0.012 0.000 0.987 264 E CA 0.543 56.948 56.400 0.008 0.000 0.841 264 E CB -0.161 29.543 29.700 0.008 0.000 0.783 264 E HN 0.493 nan 8.360 nan 0.000 0.481 265 Q N 1.093 120.899 119.800 0.010 0.000 2.294 265 Q HA -0.245 4.095 4.340 0.000 0.000 0.215 265 Q C 1.892 177.904 176.000 0.021 0.000 1.000 265 Q CA 1.436 57.248 55.803 0.015 0.000 0.916 265 Q CB -0.368 28.376 28.738 0.009 0.000 0.932 265 Q HN 0.349 nan 8.270 nan 0.000 0.420 266 K N -0.157 120.252 120.400 0.015 0.000 1.965 266 K HA -0.091 4.229 4.320 0.000 0.000 0.214 266 K C 2.220 178.832 176.600 0.021 0.000 1.046 266 K CA 1.595 57.889 56.287 0.012 0.000 0.944 266 K CB -0.457 32.044 32.500 0.001 0.000 0.726 266 K HN 0.035 nan 8.250 nan 0.000 0.441 267 V N 1.852 121.777 119.914 0.018 0.000 2.469 267 V HA -0.269 3.851 4.120 0.000 0.000 0.251 267 V C 2.505 178.627 176.094 0.046 0.000 1.064 267 V CA 1.846 64.160 62.300 0.025 0.000 1.066 267 V CB -0.636 31.197 31.823 0.016 0.000 0.667 267 V HN 0.357 nan 8.190 nan 0.000 0.461 268 Q N 0.330 120.157 119.800 0.043 0.000 2.002 268 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 268 Q C 2.072 178.121 176.000 0.081 0.000 0.988 268 Q CA 2.088 57.924 55.803 0.054 0.000 0.843 268 Q CB -0.523 28.240 28.738 0.042 0.000 0.908 268 Q HN 0.608 nan 8.270 nan 0.000 0.420 269 L N -0.408 120.863 121.223 0.080 0.000 1.989 269 L HA -0.228 4.113 4.340 0.000 0.000 0.211 269 L C 2.447 179.418 176.870 0.167 0.000 1.071 269 L CA 1.222 56.128 54.840 0.111 0.000 0.749 269 L CB -0.634 41.483 42.059 0.096 0.000 0.890 269 L HN 0.297 nan 8.230 nan 0.000 0.431 270 L N -0.729 120.581 121.223 0.145 0.000 1.990 270 L HA -0.279 4.061 4.340 0.000 0.000 0.213 270 L C 2.630 179.658 176.870 0.263 0.000 1.072 270 L CA 1.085 56.036 54.840 0.186 0.000 0.755 270 L CB -0.631 41.462 42.059 0.055 0.000 0.889 270 L HN 0.274 nan 8.230 nan 0.000 0.432 271 L N -0.382 120.947 121.223 0.176 0.000 2.042 271 L HA -0.228 4.112 4.340 0.000 0.000 0.210 271 L C 2.573 179.588 176.870 0.241 0.000 1.076 271 L CA 1.750 56.704 54.840 0.190 0.000 0.749 271 L CB -0.637 41.487 42.059 0.108 0.000 0.893 271 L HN 0.282 nan 8.230 nan 0.000 0.432 272 C N -1.493 117.925 119.300 0.197 0.000 2.413 272 C HA -0.205 4.255 4.460 0.000 0.000 0.277 272 C C 2.481 177.581 174.990 0.184 0.000 1.265 272 C CA 0.730 59.845 59.018 0.162 0.000 1.752 272 C CB -1.617 26.199 27.740 0.125 0.000 1.998 272 C HN 0.880 nan 8.230 nan 0.000 0.489 273 W N 0.013 121.370 121.300 0.095 0.000 2.355 273 W HA -0.181 4.478 4.660 -0.000 0.000 0.309 273 W C 2.485 179.079 176.519 0.125 0.000 1.206 273 W CA 1.738 59.132 57.345 0.081 0.000 1.284 273 W CB -0.884 28.635 29.460 0.099 0.000 1.145 273 W HN 0.455 nan 8.180 nan 0.000 0.502 274 Y N 1.598 122.007 120.300 0.181 0.000 2.069 274 Y HA -0.407 4.143 4.550 0.000 0.000 0.278 274 Y C 2.470 178.263 175.900 -0.180 0.000 1.175 274 Y CA 2.949 61.038 58.100 -0.018 0.000 1.134 274 Y CB -1.022 37.491 38.460 0.088 0.000 0.965 274 Y HN 0.160 nan 8.280 nan 0.000 0.498 275 Q N -1.030 118.751 119.800 -0.032 0.000 2.364 275 Q HA -0.176 4.164 4.340 0.000 0.000 0.209 275 Q C 2.477 178.329 176.000 -0.247 0.000 0.977 275 Q CA 1.128 56.838 55.803 -0.155 0.000 0.885 275 Q CB -0.274 28.443 28.738 -0.035 0.000 0.941 275 Q HN 0.440 nan 8.270 nan 0.000 0.464 276 S N -0.012 115.499 115.700 -0.314 0.000 2.344 276 S HA -0.212 4.258 4.470 0.000 0.000 0.217 276 S C 1.625 175.985 174.600 -0.399 0.000 1.033 276 S CA 1.602 59.583 58.200 -0.366 0.000 1.017 276 S CB -0.078 62.821 63.200 -0.501 0.000 0.941 276 S HN 0.585 nan 8.310 nan 0.000 0.430 277 H N -0.066 118.563 119.070 -0.736 0.000 2.298 277 H HA 0.396 4.952 4.556 0.000 0.000 0.331 277 H C 0.940 175.977 175.328 -0.485 0.000 1.161 277 H CA 1.284 56.990 56.048 -0.571 0.000 1.711 277 H CB -0.930 28.438 29.762 -0.657 0.000 1.512 277 H HN 0.544 nan 8.280 nan 0.000 0.604 278 G N 1.532 109.957 108.800 -0.625 0.000 2.222 278 G HA2 -0.287 3.673 3.960 0.000 0.000 0.234 278 G HA3 -0.287 3.673 3.960 0.000 0.000 0.234 278 G C 0.262 174.820 174.900 -0.571 0.000 0.698 278 G CA 1.284 45.985 45.100 -0.665 0.000 1.094 278 G HN 0.741 nan 8.290 nan 0.000 0.316 279 K N -0.198 119.874 120.400 -0.548 0.000 2.979 279 K HA 0.348 4.668 4.320 0.000 0.000 0.274 279 K C 0.436 176.922 176.600 -0.192 0.000 2.540 279 K CA 0.446 56.500 56.287 -0.389 0.000 1.434 279 K CB -0.067 32.113 32.500 -0.534 0.000 2.788 279 K HN 1.040 nan 8.250 nan 0.000 0.378 280 S N 0.983 116.595 115.700 -0.146 0.000 2.547 280 S HA 0.397 4.867 4.470 0.000 0.000 0.281 280 S C -1.025 173.720 174.600 0.242 0.000 1.118 280 S CA -0.358 57.882 58.200 0.067 0.000 0.947 280 S CB 1.772 65.007 63.200 0.058 0.000 1.053 280 S HN 0.425 nan 8.310 nan 0.000 0.482 281 D N 0.601 121.141 120.400 0.234 0.000 2.751 281 D HA -0.224 4.416 4.640 0.000 0.000 0.233 281 D C 1.190 177.656 176.300 0.277 0.000 1.149 281 D CA 1.013 55.174 54.000 0.269 0.000 0.682 281 D CB -1.475 39.445 40.800 0.199 0.000 1.068 281 D HN 0.797 nan 8.370 nan 0.000 0.429 282 A N -0.720 122.251 122.820 0.251 0.000 1.972 282 A HA -0.193 4.127 4.320 0.000 0.000 0.219 282 A C 1.812 179.503 177.584 0.178 0.000 1.169 282 A CA 1.293 53.459 52.037 0.214 0.000 0.635 282 A CB -0.568 18.479 19.000 0.078 0.000 0.810 282 A HN 0.399 nan 8.150 nan 0.000 0.446 283 Y N 0.154 120.676 120.300 0.370 0.000 2.224 283 Y HA -0.236 4.314 4.550 -0.000 0.000 0.289 283 Y C 2.704 178.779 175.900 0.292 0.000 1.146 283 Y CA 1.679 60.005 58.100 0.376 0.000 1.182 283 Y CB -0.515 38.146 38.460 0.336 0.000 0.983 283 Y HN 0.407 nan 8.280 nan 0.000 0.524 284 Q N -0.042 119.970 119.800 0.353 0.000 2.050 284 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 284 Q C 1.605 177.715 176.000 0.183 0.000 0.980 284 Q CA 1.518 57.459 55.803 0.230 0.000 0.840 284 Q CB -0.176 28.666 28.738 0.175 0.000 0.898 284 Q HN 0.512 nan 8.270 nan 0.000 0.424 285 D N 0.630 121.150 120.400 0.200 0.000 2.178 285 D HA -0.135 4.505 4.640 0.000 0.000 0.201 285 D C 1.888 178.262 176.300 0.123 0.000 0.980 285 D CA 0.658 54.777 54.000 0.198 0.000 0.842 285 D CB -0.031 40.947 40.800 0.296 0.000 0.948 285 D HN 0.117 nan 8.370 nan 0.000 0.472 286 L N 0.730 122.020 121.223 0.113 0.000 2.093 286 L HA -0.061 4.279 4.340 0.000 0.000 0.208 286 L C 2.041 178.857 176.870 -0.090 0.000 1.085 286 L CA 1.270 56.025 54.840 -0.143 0.000 0.755 286 L CB -0.297 41.611 42.059 -0.252 0.000 0.904 286 L HN -0.049 nan 8.230 nan 0.000 0.435 287 I N -0.893 119.714 120.570 0.061 0.000 2.188 287 I HA -0.229 3.941 4.170 0.000 0.000 0.237 287 I C 2.406 178.564 176.117 0.069 0.000 1.073 287 I CA 1.038 62.389 61.300 0.086 0.000 1.359 287 I CB -0.429 37.675 38.000 0.173 0.000 1.083 287 I HN 0.138 nan 8.210 nan 0.000 0.412 288 K N 1.071 121.519 120.400 0.081 0.000 2.020 288 K HA -0.170 4.150 4.320 0.000 0.000 0.212 288 K C 2.139 178.771 176.600 0.053 0.000 1.050 288 K CA 1.801 58.125 56.287 0.061 0.000 0.929 288 K CB -0.658 31.878 32.500 0.059 0.000 0.714 288 K HN 0.461 nan 8.250 nan 0.000 0.443 289 G N 1.504 110.337 108.800 0.055 0.000 2.422 289 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 289 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 289 G C 1.462 176.450 174.900 0.147 0.000 1.146 289 G CA 0.382 45.491 45.100 0.016 0.000 0.769 289 G HN 0.194 nan 8.290 nan 0.000 0.547 290 L N -0.371 121.056 121.223 0.340 0.000 2.191 290 L HA 0.046 4.386 4.340 0.000 0.000 0.212 290 L C 2.742 179.677 176.870 0.108 0.000 1.103 290 L CA 1.413 56.418 54.840 0.274 0.000 0.769 290 L CB -0.107 41.850 42.059 -0.171 0.000 0.908 290 L HN 0.188 nan 8.230 nan 0.000 0.438 291 K N -0.547 119.891 120.400 0.065 0.000 2.186 291 K HA -0.076 4.244 4.320 0.000 0.000 0.202 291 K C 1.851 178.468 176.600 0.029 0.000 1.052 291 K CA 0.681 56.989 56.287 0.034 0.000 0.965 291 K CB 0.245 32.761 32.500 0.027 0.000 0.746 291 K HN 0.229 nan 8.250 nan 0.000 0.457 292 K N -0.307 120.109 120.400 0.027 0.000 2.418 292 K HA 0.062 4.382 4.320 0.000 0.000 0.195 292 K C 0.896 177.494 176.600 -0.004 0.000 1.035 292 K CA 0.457 56.748 56.287 0.006 0.000 1.003 292 K CB 0.533 33.029 32.500 -0.007 0.000 0.793 292 K HN 0.013 nan 8.250 nan 0.000 0.494 293 A N 1.404 124.233 122.820 0.014 0.000 2.640 293 A HA 0.075 4.396 4.320 0.000 0.000 0.282 293 A C -0.394 177.204 177.584 0.023 0.000 1.357 293 A CA -0.099 51.941 52.037 0.005 0.000 0.946 293 A CB -0.353 18.657 19.000 0.017 0.000 1.065 293 A HN 0.345 nan 8.150 nan 0.000 0.541 294 E N -1.890 118.319 120.200 0.016 0.000 2.476 294 E HA -0.246 4.104 4.350 0.000 0.000 0.251 294 E C 0.549 177.159 176.600 0.016 0.000 1.130 294 E CA 0.517 56.925 56.400 0.013 0.000 0.736 294 E CB -2.059 27.645 29.700 0.007 0.000 1.298 294 E HN 0.787 nan 8.360 nan 0.000 0.400 295 C N -0.815 118.498 119.300 0.022 0.000 3.814 295 C HA 0.199 4.659 4.460 0.000 0.000 0.247 295 C C 1.263 176.253 174.990 0.001 0.000 1.881 295 C CA 0.495 59.518 59.018 0.009 0.000 1.457 295 C CB -0.200 27.541 27.740 0.001 0.000 1.670 295 C HN 0.647 nan 8.230 nan 0.000 0.727 296 R N -0.161 120.340 120.500 0.001 0.000 3.531 296 R HA -0.197 4.143 4.340 0.000 0.000 0.280 296 R C 0.387 176.683 176.300 -0.007 0.000 1.130 296 R CA 0.710 56.809 56.100 -0.000 0.000 0.757 296 R CB -1.424 28.878 30.300 0.003 0.000 1.218 296 R HN 0.699 nan 8.270 nan 0.000 0.454 297 R N -3.820 116.670 120.500 -0.017 0.000 2.700 297 R HA 0.055 4.395 4.340 0.000 0.000 0.151 297 R C 1.272 177.553 176.300 -0.032 0.000 0.918 297 R CA 0.341 56.430 56.100 -0.019 0.000 1.891 297 R CB -0.076 30.215 30.300 -0.016 0.000 1.667 297 R HN 0.011 nan 8.270 nan 0.000 0.523 298 T N 2.795 117.312 114.554 -0.061 0.000 2.851 298 T HA -0.042 4.308 4.350 0.000 0.000 0.262 298 T C 1.683 176.331 174.700 -0.086 0.000 1.043 298 T CA 1.460 63.501 62.100 -0.099 0.000 1.140 298 T CB -0.092 68.663 68.868 -0.188 0.000 0.872 298 T HN 0.145 nan 8.240 nan 0.000 0.446 299 L N 0.798 121.970 121.223 -0.085 0.000 2.349 299 L HA 0.032 4.372 4.340 0.000 0.000 0.220 299 L C 1.538 178.444 176.870 0.060 0.000 1.130 299 L CA 1.555 56.390 54.840 -0.008 0.000 0.791 299 L CB -0.933 41.121 42.059 -0.009 0.000 0.918 299 L HN -0.028 nan 8.230 nan 0.000 0.444 300 D N 1.087 121.498 120.400 0.019 0.000 2.103 300 D HA -0.111 4.529 4.640 0.000 0.000 0.199 300 D C 2.076 178.382 176.300 0.011 0.000 0.978 300 D CA 1.380 55.387 54.000 0.012 0.000 0.829 300 D CB -0.023 40.776 40.800 -0.002 0.000 0.981 300 D HN 0.504 nan 8.370 nan 0.000 0.464 301 K N -0.083 120.330 120.400 0.020 0.000 2.155 301 K HA -0.078 4.242 4.320 0.000 0.000 0.203 301 K C 1.921 178.550 176.600 0.049 0.000 1.052 301 K CA 0.408 56.708 56.287 0.021 0.000 0.948 301 K CB -0.110 32.401 32.500 0.019 0.000 0.728 301 K HN 0.083 nan 8.250 nan 0.000 0.448 302 F N 2.114 122.018 119.950 -0.076 0.000 2.367 302 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 302 F C 2.286 178.024 175.800 -0.104 0.000 1.094 302 F CA 1.037 58.986 58.000 -0.086 0.000 1.409 302 F CB -0.000 38.938 39.000 -0.103 0.000 1.064 302 F HN -0.029 nan 8.300 nan 0.000 0.528 303 Q N 0.063 119.802 119.800 -0.102 0.000 2.167 303 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 303 Q C 1.458 177.307 176.000 -0.252 0.000 0.970 303 Q CA 1.733 57.413 55.803 -0.206 0.000 0.855 303 Q CB -0.129 28.571 28.738 -0.064 0.000 0.911 303 Q HN 0.370 nan 8.270 nan 0.000 0.438 304 D N -0.419 119.882 120.400 -0.165 0.000 2.224 304 D HA -0.115 4.525 4.640 0.000 0.000 0.205 304 D C 1.786 177.986 176.300 -0.167 0.000 0.965 304 D CA 0.814 54.734 54.000 -0.133 0.000 0.852 304 D CB 0.130 40.889 40.800 -0.067 0.000 0.947 304 D HN 0.304 nan 8.370 nan 0.000 0.494 305 M N 0.106 119.567 119.600 -0.233 0.000 2.160 305 M HA -0.047 4.434 4.480 0.000 0.000 0.264 305 M C 2.397 178.455 176.300 -0.403 0.000 1.073 305 M CA 0.654 55.834 55.300 -0.199 0.000 1.142 305 M CB -0.849 31.701 32.600 -0.082 0.000 1.358 305 M HN -0.120 nan 8.290 nan 0.000 0.422 306 V N 0.441 119.820 119.914 -0.892 0.000 2.358 306 V HA -0.246 3.874 4.120 0.000 0.000 0.246 306 V C 2.458 178.253 176.094 -0.499 0.000 1.047 306 V CA 1.482 63.150 62.300 -1.054 0.000 1.035 306 V CB -0.784 30.310 31.823 -1.214 0.000 0.658 306 V HN 0.505 nan 8.190 nan 0.000 0.452 307 Q N 0.097 119.667 119.800 -0.384 0.000 2.045 307 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 307 Q C 1.193 177.105 176.000 -0.147 0.000 0.991 307 Q CA 1.510 57.182 55.803 -0.218 0.000 0.851 307 Q CB -0.092 28.546 28.738 -0.167 0.000 0.911 307 Q HN 0.593 nan 8.270 nan 0.000 0.418 308 K N 0.000 120.325 120.400 -0.126 0.000 2.780 308 K HA 0.000 4.320 4.320 0.000 0.000 0.191 308 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 308 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543