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_C 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 1.333 121.686 120.300 0.089 0.000 2.475 224 Y HA 0.044 4.594 4.550 0.000 0.000 0.289 224 Y C 1.913 177.886 175.900 0.123 0.000 1.121 224 Y CA 0.453 58.668 58.100 0.192 0.000 1.257 224 Y CB -0.098 38.638 38.460 0.459 0.000 1.026 224 Y HN -0.071 nan 8.280 nan 0.000 0.555 225 I N 0.846 121.481 120.570 0.109 0.000 2.300 225 I HA -0.281 3.889 4.170 0.000 0.000 0.252 225 I C -0.520 175.603 176.117 0.010 0.000 1.119 225 I CA 1.559 62.850 61.300 -0.015 0.000 1.384 225 I CB -1.741 36.163 38.000 -0.160 0.000 1.062 225 I HN 0.163 nan 8.210 nan 0.000 0.426 226 P HA -0.105 nan 4.420 nan 0.000 0.214 226 P C 1.563 178.891 177.300 0.046 0.000 1.167 226 P CA 1.340 64.450 63.100 0.016 0.000 0.882 226 P CB -0.079 31.618 31.700 -0.005 0.000 0.777 227 R N -0.489 120.058 120.500 0.078 0.000 2.200 227 R HA -0.054 4.287 4.340 0.000 0.000 0.234 227 R C 2.530 178.909 176.300 0.133 0.000 1.127 227 R CA 0.868 57.030 56.100 0.104 0.000 0.989 227 R CB -0.891 29.492 30.300 0.139 0.000 0.869 227 R HN 0.289 nan 8.270 nan 0.000 0.459 228 I N 0.455 121.122 120.570 0.161 0.000 2.235 228 I HA -0.164 4.006 4.170 0.000 0.000 0.241 228 I C 2.244 178.379 176.117 0.030 0.000 1.085 228 I CA 1.186 62.570 61.300 0.139 0.000 1.378 228 I CB -0.256 37.799 38.000 0.092 0.000 1.076 228 I HN 0.148 nan 8.210 nan 0.000 0.415 229 A N 0.882 123.702 122.820 -0.000 0.000 1.958 229 A HA -0.307 4.013 4.320 0.000 0.000 0.221 229 A C 1.991 179.573 177.584 -0.003 0.000 1.178 229 A CA 2.187 54.213 52.037 -0.018 0.000 0.642 229 A CB -0.897 18.098 19.000 -0.007 0.000 0.816 229 A HN 0.663 nan 8.150 nan 0.000 0.453 230 E N -0.137 120.073 120.200 0.016 0.000 2.082 230 E HA -0.269 4.081 4.350 0.000 0.000 0.215 230 E C 1.338 177.945 176.600 0.011 0.000 1.048 230 E CA 1.570 57.980 56.400 0.017 0.000 0.869 230 E CB -0.455 29.263 29.700 0.030 0.000 0.773 230 E HN 0.618 nan 8.360 nan 0.000 0.466 231 D N 0.057 120.467 120.400 0.015 0.000 2.312 231 D HA -0.007 4.633 4.640 0.000 0.000 0.211 231 D C 1.200 177.494 176.300 -0.009 0.000 0.964 231 D CA 0.631 54.635 54.000 0.007 0.000 0.877 231 D CB 0.029 40.839 40.800 0.016 0.000 0.924 231 D HN 0.203 nan 8.370 nan 0.000 0.515 232 M N -0.193 119.394 119.600 -0.022 0.000 1.855 232 M HA 0.157 4.637 4.480 0.000 0.000 0.221 232 M C 0.538 176.822 176.300 -0.027 0.000 1.275 232 M CA 0.373 55.648 55.300 -0.042 0.000 0.937 232 M CB 0.536 33.089 32.600 -0.078 0.000 1.279 232 M HN -0.338 nan 8.290 nan 0.000 0.490 233 T N -0.002 114.534 114.554 -0.029 0.000 2.900 233 T HA 0.312 4.662 4.350 0.000 0.000 0.295 233 T C 0.526 175.221 174.700 -0.008 0.000 1.044 233 T CA -0.654 61.438 62.100 -0.014 0.000 0.995 233 T CB 1.947 70.808 68.868 -0.011 0.000 1.072 233 T HN 0.535 nan 8.240 nan 0.000 0.473 234 I N 2.043 122.613 120.570 0.000 0.000 2.361 234 I HA -0.127 4.043 4.170 0.000 0.000 0.251 234 I C 2.069 178.195 176.117 0.015 0.000 1.133 234 I CA 1.852 63.157 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 0.642 nan 8.210 nan 0.000 0.424 235 Q N -0.246 119.561 119.800 0.012 0.000 2.163 235 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 235 Q C 1.949 177.961 176.000 0.020 0.000 0.954 235 Q CA 1.306 57.119 55.803 0.017 0.000 0.851 235 Q CB -0.042 28.704 28.738 0.012 0.000 0.928 235 Q HN 0.631 nan 8.270 nan 0.000 0.459 236 E N 1.452 121.658 120.200 0.011 0.000 2.006 236 E HA -0.128 4.222 4.350 0.000 0.000 0.192 236 E C 2.121 178.745 176.600 0.039 0.000 0.993 236 E CA 0.936 57.343 56.400 0.012 0.000 0.808 236 E CB -0.308 29.382 29.700 -0.017 0.000 0.764 236 E HN 0.262 nan 8.360 nan 0.000 0.449 237 A N 2.158 124.984 122.820 0.011 0.000 1.958 237 A HA -0.326 3.994 4.320 0.000 0.000 0.221 237 A C 2.135 179.793 177.584 0.122 0.000 1.178 237 A CA 2.173 54.236 52.037 0.042 0.000 0.642 237 A CB -0.693 18.303 19.000 -0.007 0.000 0.816 237 A HN 0.208 nan 8.150 nan 0.000 0.453 238 K N -0.181 120.261 120.400 0.069 0.000 1.980 238 K HA -0.259 4.061 4.320 0.000 0.000 0.223 238 K C 2.024 178.660 176.600 0.060 0.000 1.052 238 K CA 2.240 58.563 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 -0.325 120.106 120.400 0.051 0.000 2.160 239 K HA -0.186 4.134 4.320 0.000 0.000 0.206 239 K C 1.933 178.549 176.600 0.026 0.000 1.047 239 K CA 1.520 57.826 56.287 0.030 0.000 0.930 239 K CB -0.345 32.173 32.500 0.029 0.000 0.720 239 K HN 0.165 nan 8.250 nan 0.000 0.450 240 F N 1.624 121.521 119.950 -0.089 0.000 1.991 240 F HA -0.326 4.201 4.527 -0.000 0.000 0.298 240 F C 2.284 177.988 175.800 -0.160 0.000 1.225 240 F CA 1.764 59.673 58.000 -0.152 0.000 1.187 240 F CB -1.048 37.834 39.000 -0.198 0.000 0.954 240 F HN 0.037 nan 8.300 nan 0.000 0.510 241 A N 0.580 123.215 122.820 -0.309 0.000 1.894 241 A HA -0.385 3.935 4.320 0.000 0.000 0.220 241 A C 2.413 179.896 177.584 -0.168 0.000 1.237 241 A CA 2.770 54.634 52.037 -0.288 0.000 0.660 241 A CB -1.406 17.630 19.000 0.059 0.000 0.835 241 A HN 0.612 nan 8.150 nan 0.000 0.461 242 R N -0.645 119.813 120.500 -0.071 0.000 2.154 242 R HA -0.195 4.145 4.340 0.000 0.000 0.248 242 R C 0.985 177.237 176.300 -0.080 0.000 1.155 242 R CA 1.780 57.856 56.100 -0.041 0.000 0.979 242 R CB -0.127 30.163 30.300 -0.016 0.000 0.869 242 R HN 0.472 nan 8.270 nan 0.000 0.452 243 E N 0.371 120.478 120.200 -0.154 0.000 2.304 243 E HA 0.049 4.399 4.350 0.000 0.000 0.212 243 E C -0.947 175.502 176.600 -0.251 0.000 1.185 243 E CA -0.007 56.294 56.400 -0.166 0.000 1.326 243 E CB -0.096 29.517 29.700 -0.146 0.000 1.283 243 E HN 0.255 nan 8.360 nan 0.000 0.440 244 N N 1.325 119.905 118.700 -0.199 0.000 2.453 244 N HA 0.042 4.782 4.740 0.000 0.000 0.267 244 N C -0.884 174.681 175.510 0.091 0.000 1.482 244 N CA -0.183 52.793 53.050 -0.124 0.000 0.841 244 N CB 0.374 38.597 38.487 -0.441 0.000 1.408 244 N HN 0.057 nan 8.380 nan 0.000 0.490 245 N N 0.883 119.601 118.700 0.029 0.000 2.780 245 N HA -0.141 4.599 4.740 0.000 0.000 0.248 245 N C -0.152 175.389 175.510 0.052 0.000 1.102 245 N CA 0.413 53.484 53.050 0.035 0.000 0.697 245 N CB -1.008 37.497 38.487 0.029 0.000 1.028 245 N HN 0.328 nan 8.380 nan 0.000 0.554 246 I N 0.312 120.926 120.570 0.074 0.000 3.874 246 I HA 0.114 4.284 4.170 0.000 0.000 0.331 246 I C 0.560 176.702 176.117 0.043 0.000 1.489 246 I CA 0.098 61.446 61.300 0.081 0.000 1.187 246 I CB -0.871 37.224 38.000 0.158 0.000 1.150 246 I HN 0.119 nan 8.210 nan 0.000 0.412 247 K N 1.190 121.604 120.400 0.023 0.000 7.314 247 K HA -0.187 4.133 4.320 0.000 0.000 0.694 247 K C 0.678 177.288 176.600 0.017 0.000 2.568 247 K CA 0.465 56.761 56.287 0.014 0.000 1.889 247 K CB 0.035 32.543 32.500 0.013 0.000 2.060 247 K HN 0.350 nan 8.250 nan 0.000 0.284 248 E N 1.240 121.446 120.200 0.010 0.000 2.158 248 E HA -0.099 4.251 4.350 0.000 0.000 0.191 248 E C 2.061 178.670 176.600 0.015 0.000 0.982 248 E CA 1.001 57.407 56.400 0.010 0.000 0.823 248 E CB 0.021 29.723 29.700 0.004 0.000 0.766 248 E HN 0.791 nan 8.360 nan 0.000 0.468 249 G N 2.218 111.025 108.800 0.013 0.000 2.422 249 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 249 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 249 G C 1.536 176.449 174.900 0.022 0.000 1.146 249 G CA 0.849 45.958 45.100 0.014 0.000 0.769 249 G HN 0.117 nan 8.290 nan 0.000 0.547 250 K N 0.009 120.424 120.400 0.024 0.000 2.026 250 K HA -0.035 4.285 4.320 0.000 0.000 0.208 250 K C 2.404 179.027 176.600 0.039 0.000 1.048 250 K CA 0.994 57.300 56.287 0.031 0.000 0.929 250 K CB -0.182 32.338 32.500 0.033 0.000 0.713 250 K HN 0.187 nan 8.250 nan 0.000 0.439 251 I N 2.512 123.105 120.570 0.039 0.000 2.361 251 I HA -0.249 3.921 4.170 0.000 0.000 0.251 251 I C 1.532 177.676 176.117 0.044 0.000 1.133 251 I CA 1.384 62.711 61.300 0.044 0.000 1.413 251 I CB -1.175 36.848 38.000 0.038 0.000 1.073 251 I HN 0.277 nan 8.210 nan 0.000 0.424 252 D N 1.061 121.484 120.400 0.038 0.000 2.182 252 D HA -0.237 4.403 4.640 0.000 0.000 0.201 252 D C 1.966 178.306 176.300 0.067 0.000 0.986 252 D CA 1.473 55.499 54.000 0.044 0.000 0.847 252 D CB -0.110 40.706 40.800 0.026 0.000 0.942 252 D HN 0.650 nan 8.370 nan 0.000 0.467 253 E N 1.215 121.451 120.200 0.060 0.000 2.047 253 E HA -0.136 4.214 4.350 0.000 0.000 0.191 253 E C 2.121 178.765 176.600 0.074 0.000 0.987 253 E CA 0.773 57.217 56.400 0.074 0.000 0.799 253 E CB -0.446 29.286 29.700 0.053 0.000 0.752 253 E HN 0.236 nan 8.360 nan 0.000 0.449 254 I N 1.621 122.226 120.570 0.057 0.000 3.176 254 I HA -0.140 4.030 4.170 0.000 0.000 0.275 254 I C 2.572 178.718 176.117 0.048 0.000 1.298 254 I CA 0.702 62.031 61.300 0.047 0.000 1.445 254 I CB -0.437 37.592 38.000 0.048 0.000 1.075 254 I HN 0.386 nan 8.210 nan 0.000 0.482 255 M N -0.292 119.348 119.600 0.065 0.000 2.191 255 M HA -0.088 4.392 4.480 0.000 0.000 0.262 255 M C 2.379 178.733 176.300 0.090 0.000 1.083 255 M CA 1.728 57.069 55.300 0.068 0.000 1.154 255 M CB -0.920 31.721 32.600 0.068 0.000 1.344 255 M HN 0.009 nan 8.290 nan 0.000 0.431 256 H N 0.863 119.941 119.070 0.012 0.000 2.495 256 H HA -0.049 4.507 4.556 0.000 0.000 0.287 256 H C 1.662 176.996 175.328 0.011 0.000 1.033 256 H CA 1.679 57.733 56.048 0.011 0.000 1.307 256 H CB -0.383 29.384 29.762 0.009 0.000 1.401 256 H HN 0.524 nan 8.280 nan 0.000 0.555 257 D N -0.012 120.368 120.400 -0.034 0.000 2.354 257 D HA -0.114 4.526 4.640 0.000 0.000 0.216 257 D C -0.184 176.048 176.300 -0.113 0.000 0.970 257 D CA 1.305 55.255 54.000 -0.083 0.000 0.905 257 D CB -0.004 40.790 40.800 -0.010 0.000 0.903 257 D HN 0.476 nan 8.370 nan 0.000 0.508 258 S N -1.233 114.406 115.700 -0.103 0.000 2.949 258 S HA 0.090 4.560 4.470 0.000 0.000 0.136 258 S C 0.988 175.566 174.600 -0.037 0.000 0.855 258 S CA -0.631 57.525 58.200 -0.074 0.000 0.869 258 S CB -1.510 61.665 63.200 -0.041 0.000 1.577 258 S HN 0.125 nan 8.310 nan 0.000 0.602 259 I N 0.711 121.261 120.570 -0.033 0.000 2.479 259 I HA -0.225 3.945 4.170 0.000 0.000 0.258 259 I C 1.396 177.516 176.117 0.004 0.000 1.165 259 I CA 1.522 62.826 61.300 0.008 0.000 1.422 259 I CB -0.154 37.864 38.000 0.031 0.000 1.087 259 I HN 0.585 nan 8.210 nan 0.000 0.441 260 Q N 0.290 120.085 119.800 -0.008 0.000 2.719 260 Q HA 0.222 4.562 4.340 0.000 0.000 0.376 260 Q C -1.055 174.940 176.000 -0.008 0.000 0.856 260 Q CA -0.158 55.643 55.803 -0.005 0.000 1.038 260 Q CB 0.829 29.564 28.738 -0.005 0.000 1.418 260 Q HN 0.089 nan 8.270 nan 0.000 0.395 261 D N -0.596 119.800 120.400 -0.006 0.000 2.470 261 D HA 0.165 4.805 4.640 0.000 0.000 0.233 261 D C -0.150 176.149 176.300 -0.001 0.000 1.372 261 D CA -0.222 53.774 54.000 -0.006 0.000 0.994 261 D CB 1.429 42.222 40.800 -0.012 0.000 1.377 261 D HN 0.012 nan 8.370 nan 0.000 0.586 262 T N 1.412 115.966 114.554 0.000 0.000 3.054 262 T HA 0.374 4.724 4.350 0.000 0.000 0.255 262 T C 1.588 176.289 174.700 0.002 0.000 1.035 262 T CA 0.437 62.538 62.100 0.002 0.000 0.941 262 T CB 0.600 69.469 68.868 0.002 0.000 1.026 262 T HN 0.439 nan 8.240 nan 0.000 0.533 263 A N 2.513 125.333 122.820 0.001 0.000 2.240 263 A HA -0.175 4.145 4.320 0.000 0.000 0.199 263 A C 2.077 179.664 177.584 0.004 0.000 1.172 263 A CA 1.412 53.450 52.037 0.001 0.000 0.807 263 A CB -0.595 18.405 19.000 -0.000 0.000 0.830 263 A HN 0.385 nan 8.150 nan 0.000 0.527 264 E N -1.434 118.768 120.200 0.004 0.000 2.230 264 E HA -0.126 4.224 4.350 0.000 0.000 0.192 264 E C 2.039 178.646 176.600 0.012 0.000 0.987 264 E CA 0.547 56.951 56.400 0.008 0.000 0.841 264 E CB -0.160 29.544 29.700 0.007 0.000 0.783 264 E HN 0.493 nan 8.360 nan 0.000 0.481 265 Q N 1.088 120.894 119.800 0.010 0.000 2.294 265 Q HA -0.245 4.095 4.340 0.000 0.000 0.215 265 Q C 1.892 177.905 176.000 0.021 0.000 1.000 265 Q CA 1.439 57.251 55.803 0.014 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 -0.155 120.254 120.400 0.015 0.000 1.965 266 K HA -0.091 4.229 4.320 0.000 0.000 0.214 266 K C 2.222 178.834 176.600 0.020 0.000 1.046 266 K CA 1.591 57.885 56.287 0.012 0.000 0.944 266 K CB -0.456 32.044 32.500 0.000 0.000 0.726 266 K HN 0.035 nan 8.250 nan 0.000 0.441 267 V N 1.855 121.780 119.914 0.017 0.000 2.469 267 V HA -0.271 3.850 4.120 0.000 0.000 0.251 267 V C 2.505 178.627 176.094 0.045 0.000 1.064 267 V CA 1.849 64.164 62.300 0.024 0.000 1.066 267 V CB -0.639 31.194 31.823 0.016 0.000 0.667 267 V HN 0.357 nan 8.190 nan 0.000 0.461 268 Q N 0.331 120.157 119.800 0.043 0.000 2.002 268 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 268 Q C 2.074 178.122 176.000 0.080 0.000 0.988 268 Q CA 2.090 57.925 55.803 0.054 0.000 0.843 268 Q CB -0.529 28.234 28.738 0.041 0.000 0.908 268 Q HN 0.607 nan 8.270 nan 0.000 0.420 269 L N -0.400 120.871 121.223 0.080 0.000 1.989 269 L HA -0.230 4.110 4.340 0.000 0.000 0.211 269 L C 2.449 179.419 176.870 0.168 0.000 1.071 269 L CA 1.231 56.137 54.840 0.111 0.000 0.749 269 L CB -0.636 41.480 42.059 0.096 0.000 0.890 269 L HN 0.298 nan 8.230 nan 0.000 0.431 270 L N -0.734 120.576 121.223 0.146 0.000 1.990 270 L HA -0.279 4.061 4.340 0.000 0.000 0.213 270 L C 2.629 179.658 176.870 0.264 0.000 1.072 270 L CA 1.087 56.038 54.840 0.186 0.000 0.755 270 L CB -0.631 41.462 42.059 0.056 0.000 0.889 270 L HN 0.274 nan 8.230 nan 0.000 0.432 271 L N -0.391 120.937 121.223 0.176 0.000 2.042 271 L HA -0.228 4.112 4.340 0.000 0.000 0.210 271 L C 2.568 179.583 176.870 0.241 0.000 1.076 271 L CA 1.749 56.703 54.840 0.190 0.000 0.749 271 L CB -0.633 41.491 42.059 0.108 0.000 0.893 271 L HN 0.282 nan 8.230 nan 0.000 0.432 272 C N -1.511 117.908 119.300 0.198 0.000 2.413 272 C HA -0.202 4.258 4.460 0.000 0.000 0.277 272 C C 2.480 177.580 174.990 0.185 0.000 1.265 272 C CA 0.714 59.829 59.018 0.162 0.000 1.752 272 C CB -1.608 26.207 27.740 0.125 0.000 1.998 272 C HN 0.880 nan 8.230 nan 0.000 0.489 273 W N 0.025 121.382 121.300 0.096 0.000 2.355 273 W HA -0.184 4.477 4.660 0.000 0.000 0.309 273 W C 2.484 179.079 176.519 0.126 0.000 1.206 273 W CA 1.746 59.140 57.345 0.082 0.000 1.284 273 W CB -0.880 28.641 29.460 0.101 0.000 1.145 273 W HN 0.456 nan 8.180 nan 0.000 0.502 274 Y N 1.583 121.991 120.300 0.181 0.000 2.069 274 Y HA -0.402 4.148 4.550 -0.000 0.000 0.278 274 Y C 2.468 178.260 175.900 -0.179 0.000 1.175 274 Y CA 2.936 61.026 58.100 -0.017 0.000 1.134 274 Y CB -1.024 37.489 38.460 0.088 0.000 0.965 274 Y HN 0.158 nan 8.280 nan 0.000 0.498 275 Q N -1.013 118.767 119.800 -0.033 0.000 2.364 275 Q HA -0.174 4.166 4.340 0.000 0.000 0.209 275 Q C 2.474 178.325 176.000 -0.248 0.000 0.977 275 Q CA 1.113 56.822 55.803 -0.156 0.000 0.885 275 Q CB -0.269 28.447 28.738 -0.036 0.000 0.941 275 Q HN 0.440 nan 8.270 nan 0.000 0.464 276 S N 0.013 115.523 115.700 -0.315 0.000 2.344 276 S HA -0.214 4.257 4.470 0.000 0.000 0.217 276 S C 1.628 175.988 174.600 -0.400 0.000 1.033 276 S CA 1.606 59.585 58.200 -0.367 0.000 1.017 276 S CB -0.084 62.811 63.200 -0.508 0.000 0.941 276 S HN 0.586 nan 8.310 nan 0.000 0.430 277 H N -0.045 118.583 119.070 -0.737 0.000 2.312 277 H HA 0.393 4.949 4.556 0.000 0.000 0.327 277 H C 0.945 175.982 175.328 -0.485 0.000 1.111 277 H CA 1.298 57.003 56.048 -0.572 0.000 1.578 277 H CB -0.944 28.422 29.762 -0.659 0.000 1.494 277 H HN 0.551 nan 8.280 nan 0.000 0.583 278 G N 1.514 109.938 108.800 -0.627 0.000 2.222 278 G HA2 -0.286 3.674 3.960 0.000 0.000 0.234 278 G HA3 -0.286 3.674 3.960 0.000 0.000 0.234 278 G C 0.263 174.822 174.900 -0.568 0.000 0.698 278 G CA 1.283 45.984 45.100 -0.665 0.000 1.094 278 G HN 0.743 nan 8.290 nan 0.000 0.316 279 K N -0.199 119.875 120.400 -0.542 0.000 2.979 279 K HA 0.344 4.664 4.320 0.000 0.000 0.274 279 K C 0.426 176.912 176.600 -0.190 0.000 2.540 279 K CA 0.447 56.504 56.287 -0.384 0.000 1.434 279 K CB -0.079 32.105 32.500 -0.527 0.000 2.788 279 K HN 1.045 nan 8.250 nan 0.000 0.378 280 S N 0.987 116.599 115.700 -0.145 0.000 2.541 280 S HA 0.398 4.868 4.470 0.000 0.000 0.280 280 S C -1.032 173.711 174.600 0.239 0.000 1.112 280 S CA -0.350 57.890 58.200 0.066 0.000 0.925 280 S CB 1.777 65.011 63.200 0.057 0.000 1.067 280 S HN 0.426 nan 8.310 nan 0.000 0.479 281 D N 0.589 121.129 120.400 0.233 0.000 2.751 281 D HA -0.223 4.417 4.640 0.000 0.000 0.233 281 D C 1.185 177.652 176.300 0.279 0.000 1.149 281 D CA 1.013 55.174 54.000 0.269 0.000 0.682 281 D CB -1.484 39.435 40.800 0.199 0.000 1.068 281 D HN 0.795 nan 8.370 nan 0.000 0.429 282 A N -0.714 122.258 122.820 0.253 0.000 1.972 282 A HA -0.191 4.129 4.320 0.000 0.000 0.219 282 A C 1.813 179.508 177.584 0.184 0.000 1.169 282 A CA 1.287 53.454 52.037 0.217 0.000 0.635 282 A CB -0.568 18.479 19.000 0.078 0.000 0.810 282 A HN 0.396 nan 8.150 nan 0.000 0.446 283 Y N 0.165 120.687 120.300 0.370 0.000 2.274 283 Y HA -0.236 4.314 4.550 -0.000 0.000 0.290 283 Y C 2.703 178.778 175.900 0.293 0.000 1.145 283 Y CA 1.677 60.004 58.100 0.377 0.000 1.203 283 Y CB -0.510 38.151 38.460 0.336 0.000 0.984 283 Y HN 0.407 nan 8.280 nan 0.000 0.533 284 Q N -0.042 119.970 119.800 0.353 0.000 2.050 284 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 284 Q C 1.607 177.717 176.000 0.183 0.000 0.980 284 Q CA 1.512 57.453 55.803 0.230 0.000 0.840 284 Q CB -0.175 28.668 28.738 0.175 0.000 0.898 284 Q HN 0.511 nan 8.270 nan 0.000 0.424 285 D N 0.639 121.159 120.400 0.201 0.000 2.178 285 D HA -0.137 4.503 4.640 0.000 0.000 0.201 285 D C 1.888 178.261 176.300 0.122 0.000 0.980 285 D CA 0.668 54.788 54.000 0.200 0.000 0.842 285 D CB -0.031 40.949 40.800 0.300 0.000 0.948 285 D HN 0.118 nan 8.370 nan 0.000 0.472 286 L N 0.717 122.008 121.223 0.113 0.000 2.093 286 L HA -0.058 4.282 4.340 0.000 0.000 0.208 286 L C 2.041 178.860 176.870 -0.085 0.000 1.085 286 L CA 1.263 56.020 54.840 -0.138 0.000 0.755 286 L CB -0.293 41.617 42.059 -0.247 0.000 0.904 286 L HN -0.050 nan 8.230 nan 0.000 0.435 287 I N -0.884 119.724 120.570 0.063 0.000 2.188 287 I HA -0.229 3.941 4.170 0.000 0.000 0.237 287 I C 2.404 178.563 176.117 0.069 0.000 1.073 287 I CA 1.035 62.387 61.300 0.087 0.000 1.359 287 I CB -0.431 37.672 38.000 0.172 0.000 1.083 287 I HN 0.137 nan 8.210 nan 0.000 0.412 288 K N 1.075 121.524 120.400 0.081 0.000 2.020 288 K HA -0.174 4.146 4.320 0.000 0.000 0.212 288 K C 2.136 178.768 176.600 0.053 0.000 1.050 288 K CA 1.813 58.137 56.287 0.061 0.000 0.929 288 K CB -0.666 31.869 32.500 0.059 0.000 0.714 288 K HN 0.464 nan 8.250 nan 0.000 0.443 289 G N 1.495 110.328 108.800 0.055 0.000 2.422 289 G HA2 -0.241 3.720 3.960 0.000 0.000 0.218 289 G HA3 -0.241 3.720 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 45.490 45.100 0.014 0.000 0.769 289 G HN 0.194 nan 8.290 nan 0.000 0.547 290 L N -0.378 121.052 121.223 0.345 0.000 2.191 290 L HA 0.051 4.391 4.340 0.000 0.000 0.212 290 L C 2.740 179.676 176.870 0.110 0.000 1.103 290 L CA 1.407 56.416 54.840 0.281 0.000 0.769 290 L CB -0.105 41.853 42.059 -0.168 0.000 0.908 290 L HN 0.187 nan 8.230 nan 0.000 0.438 291 K N -0.557 119.882 120.400 0.066 0.000 2.186 291 K HA -0.074 4.247 4.320 0.000 0.000 0.202 291 K C 1.844 178.462 176.600 0.029 0.000 1.052 291 K CA 0.668 56.976 56.287 0.035 0.000 0.965 291 K CB 0.250 32.766 32.500 0.027 0.000 0.746 291 K HN 0.227 nan 8.250 nan 0.000 0.457 292 K N -0.317 120.099 120.400 0.027 0.000 2.418 292 K HA 0.066 4.386 4.320 0.000 0.000 0.195 292 K C 0.886 177.484 176.600 -0.004 0.000 1.035 292 K CA 0.444 56.735 56.287 0.005 0.000 1.003 292 K CB 0.548 33.044 32.500 -0.008 0.000 0.793 292 K HN 0.012 nan 8.250 nan 0.000 0.494 293 A N 1.406 124.234 122.820 0.013 0.000 2.640 293 A HA 0.076 4.396 4.320 0.000 0.000 0.282 293 A C -0.398 177.200 177.584 0.023 0.000 1.357 293 A CA -0.100 51.940 52.037 0.004 0.000 0.946 293 A CB -0.350 18.659 19.000 0.016 0.000 1.065 293 A HN 0.344 nan 8.150 nan 0.000 0.541 294 E N -1.879 118.330 120.200 0.016 0.000 2.476 294 E HA -0.246 4.104 4.350 0.000 0.000 0.251 294 E C 0.545 177.155 176.600 0.016 0.000 1.130 294 E CA 0.516 56.923 56.400 0.013 0.000 0.736 294 E CB -2.056 27.648 29.700 0.007 0.000 1.298 294 E HN 0.787 nan 8.360 nan 0.000 0.400 295 C N -0.819 118.494 119.300 0.022 0.000 3.814 295 C HA 0.198 4.659 4.460 0.000 0.000 0.247 295 C C 1.264 176.255 174.990 0.001 0.000 1.881 295 C CA 0.491 59.515 59.018 0.010 0.000 1.457 295 C CB -0.194 27.547 27.740 0.002 0.000 1.670 295 C HN 0.648 nan 8.230 nan 0.000 0.727 296 R N -0.154 120.347 120.500 0.001 0.000 3.531 296 R HA -0.198 4.142 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 0.714 56.814 56.100 -0.000 0.000 0.757 296 R CB -1.417 28.885 30.300 0.003 0.000 1.218 296 R HN 0.699 nan 8.270 nan 0.000 0.454 297 R N -3.829 116.661 120.500 -0.016 0.000 2.700 297 R HA 0.056 4.396 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 0.338 56.427 56.100 -0.019 0.000 1.891 297 R CB -0.071 30.220 30.300 -0.016 0.000 1.667 297 R HN 0.009 nan 8.270 nan 0.000 0.523 298 T N 2.781 117.299 114.554 -0.060 0.000 2.851 298 T HA -0.040 4.310 4.350 0.000 0.000 0.262 298 T C 1.681 176.329 174.700 -0.086 0.000 1.043 298 T CA 1.446 63.487 62.100 -0.100 0.000 1.140 298 T CB -0.087 68.668 68.868 -0.188 0.000 0.872 298 T HN 0.145 nan 8.240 nan 0.000 0.446 299 L N 0.781 121.953 121.223 -0.085 0.000 2.353 299 L HA 0.036 4.376 4.340 0.000 0.000 0.220 299 L C 1.536 178.442 176.870 0.060 0.000 1.133 299 L CA 1.552 56.387 54.840 -0.009 0.000 0.798 299 L CB -0.926 41.128 42.059 -0.008 0.000 0.922 299 L HN -0.029 nan 8.230 nan 0.000 0.445 300 D N 1.081 121.493 120.400 0.019 0.000 2.103 300 D HA -0.109 4.531 4.640 0.000 0.000 0.199 300 D C 2.074 178.380 176.300 0.011 0.000 0.978 300 D CA 1.369 55.376 54.000 0.012 0.000 0.829 300 D CB -0.019 40.780 40.800 -0.002 0.000 0.981 300 D HN 0.502 nan 8.370 nan 0.000 0.464 301 K N -0.080 120.333 120.400 0.020 0.000 2.155 301 K HA -0.077 4.243 4.320 0.000 0.000 0.203 301 K C 1.919 178.549 176.600 0.049 0.000 1.052 301 K CA 0.404 56.703 56.287 0.021 0.000 0.948 301 K CB -0.108 32.403 32.500 0.019 0.000 0.728 301 K HN 0.082 nan 8.250 nan 0.000 0.448 302 F N 2.123 122.027 119.950 -0.076 0.000 2.367 302 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 302 F C 2.289 178.027 175.800 -0.104 0.000 1.094 302 F CA 1.041 58.990 58.000 -0.085 0.000 1.409 302 F CB -0.001 38.938 39.000 -0.102 0.000 1.064 302 F HN -0.028 nan 8.300 nan 0.000 0.528 303 Q N 0.063 119.801 119.800 -0.103 0.000 2.167 303 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 303 Q C 1.457 177.306 176.000 -0.252 0.000 0.970 303 Q CA 1.739 57.419 55.803 -0.205 0.000 0.855 303 Q CB -0.130 28.570 28.738 -0.064 0.000 0.911 303 Q HN 0.371 nan 8.270 nan 0.000 0.438 304 D N -0.425 119.876 120.400 -0.166 0.000 2.224 304 D HA -0.115 4.525 4.640 0.000 0.000 0.205 304 D C 1.784 177.984 176.300 -0.168 0.000 0.965 304 D CA 0.814 54.734 54.000 -0.133 0.000 0.852 304 D CB 0.130 40.890 40.800 -0.067 0.000 0.947 304 D HN 0.304 nan 8.370 nan 0.000 0.494 305 M N 0.105 119.565 119.600 -0.233 0.000 2.160 305 M HA -0.046 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 0.650 55.831 55.300 -0.199 0.000 1.142 305 M CB -0.847 31.702 32.600 -0.084 0.000 1.358 305 M HN -0.121 nan 8.290 nan 0.000 0.422 306 V N 0.438 119.817 119.914 -0.891 0.000 2.358 306 V HA -0.246 3.874 4.120 0.000 0.000 0.246 306 V C 2.456 178.252 176.094 -0.498 0.000 1.047 306 V CA 1.479 63.148 62.300 -1.052 0.000 1.035 306 V CB -0.783 30.312 31.823 -1.213 0.000 0.658 306 V HN 0.505 nan 8.190 nan 0.000 0.452 307 Q N 0.096 119.666 119.800 -0.383 0.000 2.045 307 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 307 Q C 1.192 177.104 176.000 -0.147 0.000 0.991 307 Q CA 1.519 57.191 55.803 -0.217 0.000 0.851 307 Q CB -0.094 28.544 28.738 -0.166 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 -0.125 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 32.485 32.500 -0.024 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543