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 2oxq_1_C DATA FIRST_RESID 207 DATA SEQUENCE EIPDYLCGKI SFELMAEPCI TPSGITYDRK DIEEHLQRVG HFDPVTRSPL DATA SEQUENCE TQDQLIPNLA MKEVIDAFIQ EN 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 207 E HA 0.000 nan 4.350 nan 0.000 0.000 207 E C 0.000 176.654 176.600 0.090 0.000 0.000 207 E CA 0.000 56.427 56.400 0.046 0.000 0.000 207 E CB 0.000 29.707 29.700 0.011 0.000 0.000 208 I N 3.223 123.816 120.570 0.037 0.000 2.519 208 I HA 0.288 4.458 4.170 0.000 0.000 0.287 208 I C -1.953 174.002 176.117 -0.268 0.000 1.047 208 I CA -1.826 59.427 61.300 -0.079 0.000 1.381 208 I CB 0.249 38.184 38.000 -0.109 0.000 1.417 208 I HN 0.203 nan 8.210 nan 0.000 0.540 209 P HA 0.056 nan 4.420 nan 0.000 0.270 209 P C -0.054 176.873 177.300 -0.623 0.000 1.223 209 P CA -0.212 62.499 63.100 -0.648 0.000 0.785 209 P CB 0.677 31.752 31.700 -1.041 0.000 0.923 210 D N 0.543 120.607 120.400 -0.560 0.000 2.091 210 D HA -0.134 4.506 4.640 0.000 0.000 0.199 210 D C 1.739 177.881 176.300 -0.263 0.000 0.980 210 D CA 1.551 55.358 54.000 -0.321 0.000 0.831 210 D CB -0.655 40.029 40.800 -0.192 0.000 0.987 210 D HN 0.545 nan 8.370 nan 0.000 0.460 211 Y N 0.716 120.962 120.300 -0.090 0.000 2.639 211 Y HA -0.042 4.508 4.550 0.000 0.000 0.289 211 Y C 1.728 177.563 175.900 -0.108 0.000 1.155 211 Y CA 0.302 58.348 58.100 -0.090 0.000 1.379 211 Y CB -1.268 37.143 38.460 -0.081 0.000 0.967 211 Y HN -0.052 nan 8.280 nan 0.000 0.569 212 L N -0.481 120.718 121.223 -0.040 0.000 2.667 212 L HA 0.225 4.565 4.340 0.000 0.000 0.232 212 L C -0.028 176.801 176.870 -0.068 0.000 1.138 212 L CA -0.318 54.502 54.840 -0.033 0.000 0.921 212 L CB 0.039 41.973 42.059 -0.209 0.000 1.180 212 L HN 0.222 nan 8.230 nan 0.000 0.487 213 C N -0.688 118.580 119.300 -0.054 0.000 2.719 213 C HA 0.710 5.170 4.460 0.000 0.000 0.327 213 C C 1.024 176.023 174.990 0.015 0.000 1.238 213 C CA -1.244 57.768 59.018 -0.010 0.000 1.727 213 C CB 1.197 28.943 27.740 0.010 0.000 2.256 213 C HN 0.420 nan 8.230 nan 0.000 0.489 214 G N 1.396 110.213 108.800 0.028 0.000 2.406 214 G HA2 0.271 4.231 3.960 0.000 0.000 0.251 214 G HA3 0.271 4.231 3.960 0.000 0.000 0.251 214 G C 0.654 175.546 174.900 -0.013 0.000 1.271 214 G CA -0.154 44.944 45.100 -0.003 0.000 0.859 214 G HN 0.768 nan 8.290 nan 0.000 0.540 215 K N 1.921 122.283 120.400 -0.062 0.000 2.442 215 K HA 0.029 4.349 4.320 0.000 0.000 0.198 215 K C 1.692 178.177 176.600 -0.192 0.000 1.042 215 K CA 0.687 56.947 56.287 -0.044 0.000 0.958 215 K CB 0.051 32.483 32.500 -0.114 0.000 0.766 215 K HN 0.635 nan 8.250 nan 0.000 0.474 216 I N -0.457 119.963 120.570 -0.250 0.000 3.345 216 I HA -0.134 4.036 4.170 0.000 0.000 0.258 216 I C 2.149 177.892 176.117 -0.623 0.000 1.134 216 I CA 0.514 61.567 61.300 -0.411 0.000 1.457 216 I CB -0.196 37.711 38.000 -0.156 0.000 1.425 216 I HN -0.003 nan 8.210 nan 0.000 0.461 217 S N 0.953 116.470 115.700 -0.305 0.000 2.399 217 S HA -0.165 4.305 4.470 0.000 0.000 0.231 217 S C 1.342 175.902 174.600 -0.066 0.000 1.022 217 S CA 0.779 58.876 58.200 -0.172 0.000 0.983 217 S CB -0.380 62.791 63.200 -0.048 0.000 0.803 217 S HN 0.387 nan 8.310 nan 0.000 0.480 218 F N 0.094 120.047 119.950 0.005 0.000 2.778 218 F HA -0.151 4.376 4.527 0.000 0.000 0.399 218 F C 0.584 176.372 175.800 -0.019 0.000 0.604 218 F CA 0.824 58.817 58.000 -0.012 0.000 1.106 218 F CB -1.970 37.026 39.000 -0.007 0.000 1.643 218 F HN 0.307 nan 8.300 nan 0.000 0.290 219 E N 0.291 120.578 120.200 0.144 0.000 2.314 219 E HA 0.535 4.885 4.350 0.000 0.000 0.262 219 E C -0.144 176.486 176.600 0.049 0.000 1.093 219 E CA -0.780 55.669 56.400 0.081 0.000 0.908 219 E CB 0.556 30.291 29.700 0.059 0.000 1.091 219 E HN 0.109 nan 8.360 nan 0.000 0.425 220 L N 1.823 123.065 121.223 0.031 0.000 2.506 220 L HA 0.066 4.406 4.340 0.000 0.000 0.281 220 L C -0.197 176.684 176.870 0.019 0.000 1.228 220 L CA 1.007 55.855 54.840 0.012 0.000 0.850 220 L CB 0.171 42.247 42.059 0.027 0.000 1.110 220 L HN 0.611 nan 8.230 nan 0.000 0.496 221 M N 4.603 124.210 119.600 0.011 0.000 2.146 221 M HA 0.194 4.674 4.480 0.000 0.000 0.352 221 M C 1.023 177.338 176.300 0.023 0.000 1.343 221 M CA 0.070 55.380 55.300 0.016 0.000 1.115 221 M CB 1.246 33.852 32.600 0.010 0.000 1.657 221 M HN 0.880 nan 8.290 nan 0.000 0.471 222 A N 3.232 126.066 122.820 0.024 0.000 1.878 222 A HA 0.025 4.345 4.320 0.000 0.000 0.213 222 A C 0.998 178.595 177.584 0.022 0.000 1.192 222 A CA 1.006 53.058 52.037 0.025 0.000 0.619 222 A CB 0.150 19.163 19.000 0.022 0.000 0.837 222 A HN 0.808 nan 8.150 nan 0.000 0.446 223 E N 0.785 120.997 120.200 0.020 0.000 3.037 223 E HA 0.215 4.565 4.350 0.000 0.000 0.220 223 E C -2.815 173.798 176.600 0.022 0.000 1.142 223 E CA -2.431 53.980 56.400 0.019 0.000 0.888 223 E CB 1.174 30.884 29.700 0.016 0.000 1.329 223 E HN 0.267 nan 8.360 nan 0.000 0.409 224 P HA 0.015 nan 4.420 nan 0.000 0.270 224 P C -0.168 177.145 177.300 0.021 0.000 1.242 224 P CA -0.175 62.937 63.100 0.019 0.000 0.768 224 P CB 0.111 31.816 31.700 0.009 0.000 0.820 225 C N 3.864 123.186 119.300 0.037 0.000 2.634 225 C HA 0.743 5.203 4.460 0.000 0.000 0.313 225 C C -0.061 174.964 174.990 0.058 0.000 1.198 225 C CA -1.258 57.783 59.018 0.038 0.000 1.605 225 C CB 0.550 28.311 27.740 0.036 0.000 2.196 225 C HN 0.584 nan 8.230 nan 0.000 0.486 226 I N 2.247 122.842 120.570 0.043 0.000 2.707 226 I HA 0.660 4.830 4.170 0.000 0.000 0.309 226 I C 0.678 176.838 176.117 0.071 0.000 1.001 226 I CA 0.171 61.498 61.300 0.046 0.000 1.129 226 I CB 2.407 40.414 38.000 0.011 0.000 1.308 226 I HN 1.071 nan 8.210 nan 0.000 0.466 227 T N 1.820 116.431 114.554 0.095 0.000 2.952 227 T HA 0.484 4.834 4.350 0.000 0.000 0.286 227 T C -1.988 172.744 174.700 0.053 0.000 1.024 227 T CA -1.773 60.380 62.100 0.088 0.000 1.029 227 T CB 1.488 70.447 68.868 0.153 0.000 1.094 227 T HN 0.448 nan 8.240 nan 0.000 0.515 228 P HA 0.031 nan 4.420 nan 0.000 0.236 228 P C 0.810 178.129 177.300 0.032 0.000 1.172 228 P CA 0.373 63.489 63.100 0.028 0.000 0.759 228 P CB -0.100 31.613 31.700 0.023 0.000 0.843 229 S N -1.279 114.448 115.700 0.046 0.000 2.556 229 S HA 0.330 4.800 4.470 0.000 0.000 0.216 229 S C 1.723 176.338 174.600 0.025 0.000 0.970 229 S CA 0.499 58.725 58.200 0.043 0.000 0.912 229 S CB -0.068 63.173 63.200 0.068 0.000 0.790 229 S HN 0.367 nan 8.310 nan 0.000 0.504 230 G N 1.685 110.495 108.800 0.017 0.000 2.217 230 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 230 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 230 G C 0.123 175.003 174.900 -0.033 0.000 0.990 230 G CA -0.177 44.919 45.100 -0.007 0.000 0.627 230 G HN 0.500 nan 8.290 nan 0.000 0.522 231 I N 2.256 122.807 120.570 -0.033 0.000 2.529 231 I HA 0.353 4.523 4.170 0.000 0.000 0.284 231 I C 0.374 176.357 176.117 -0.224 0.000 1.082 231 I CA 0.204 61.415 61.300 -0.149 0.000 1.406 231 I CB 1.154 39.071 38.000 -0.138 0.000 1.405 231 I HN 0.025 nan 8.210 nan 0.000 0.548 232 T N 5.691 120.030 114.554 -0.359 0.000 2.779 232 T HA 0.549 4.899 4.350 0.000 0.000 0.280 232 T C -0.734 173.686 174.700 -0.467 0.000 0.987 232 T CA -0.397 61.543 62.100 -0.267 0.000 0.966 232 T CB 0.702 69.492 68.868 -0.129 0.000 0.933 232 T HN 0.237 nan 8.240 nan 0.000 0.442 233 Y N 0.107 120.381 120.300 -0.042 0.000 2.686 233 Y HA 0.491 5.041 4.550 -0.000 0.000 0.330 233 Y C 0.304 176.178 175.900 -0.043 0.000 1.082 233 Y CA -1.408 56.658 58.100 -0.057 0.000 1.158 233 Y CB 1.072 39.479 38.460 -0.088 0.000 1.333 233 Y HN 0.411 nan 8.280 nan 0.000 0.519 234 D N 0.982 121.464 120.400 0.137 0.000 2.317 234 D HA 0.169 4.809 4.640 0.000 0.000 0.234 234 D C 1.053 177.384 176.300 0.050 0.000 1.112 234 D CA -0.108 53.930 54.000 0.063 0.000 0.840 234 D CB 1.021 41.842 40.800 0.035 0.000 1.078 234 D HN 0.598 nan 8.370 nan 0.000 0.486 235 R N 3.729 124.251 120.500 0.037 0.000 2.224 235 R HA -0.325 4.015 4.340 0.000 0.000 0.255 235 R C 1.552 177.850 176.300 -0.004 0.000 1.130 235 R CA 2.526 58.634 56.100 0.014 0.000 0.957 235 R CB 0.081 30.387 30.300 0.009 0.000 0.907 235 R HN 0.435 nan 8.270 nan 0.000 0.446 236 K N 0.094 120.494 120.400 -0.000 0.000 1.987 236 K HA -0.183 4.137 4.320 0.000 0.000 0.216 236 K C 1.924 178.514 176.600 -0.017 0.000 1.051 236 K CA 2.042 58.324 56.287 -0.008 0.000 0.942 236 K CB -0.461 32.037 32.500 -0.003 0.000 0.722 236 K HN 0.331 nan 8.250 nan 0.000 0.444 237 D N 1.036 121.426 120.400 -0.016 0.000 2.087 237 D HA -0.185 4.455 4.640 0.000 0.000 0.192 237 D C 2.061 178.326 176.300 -0.059 0.000 0.993 237 D CA 1.274 55.256 54.000 -0.031 0.000 0.828 237 D CB -0.413 40.371 40.800 -0.027 0.000 0.968 237 D HN 0.112 nan 8.370 nan 0.000 0.448 238 I N 1.452 121.963 120.570 -0.099 0.000 2.335 238 I HA -0.233 3.937 4.170 0.000 0.000 0.251 238 I C 2.028 178.063 176.117 -0.135 0.000 1.129 238 I CA 1.441 62.596 61.300 -0.243 0.000 1.402 238 I CB -0.207 37.580 38.000 -0.354 0.000 1.069 238 I HN -0.041 nan 8.210 nan 0.000 0.424 239 E N -0.107 120.047 120.200 -0.077 0.000 2.106 239 E HA -0.251 4.099 4.350 0.000 0.000 0.192 239 E C 2.125 178.702 176.600 -0.038 0.000 0.984 239 E CA 1.194 57.562 56.400 -0.054 0.000 0.806 239 E CB -0.105 29.573 29.700 -0.038 0.000 0.750 239 E HN 0.602 nan 8.360 nan 0.000 0.458 240 E N -0.242 119.939 120.200 -0.032 0.000 2.107 240 E HA -0.219 4.131 4.350 0.000 0.000 0.191 240 E C 2.106 178.678 176.600 -0.047 0.000 0.982 240 E CA 0.659 57.040 56.400 -0.033 0.000 0.809 240 E CB -0.032 29.652 29.700 -0.027 0.000 0.756 240 E HN 0.336 nan 8.360 nan 0.000 0.459 241 H N 1.070 120.054 119.070 -0.144 0.000 2.352 241 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 241 H C 2.069 177.278 175.328 -0.198 0.000 1.097 241 H CA 1.479 57.412 56.048 -0.191 0.000 1.311 241 H CB -0.219 29.374 29.762 -0.281 0.000 1.377 241 H HN 0.228 nan 8.280 nan 0.000 0.504 242 L N 0.395 121.589 121.223 -0.047 0.000 2.191 242 L HA -0.178 4.162 4.340 0.000 0.000 0.212 242 L C 2.852 179.722 176.870 -0.000 0.000 1.103 242 L CA 1.134 55.960 54.840 -0.023 0.000 0.769 242 L CB -0.195 41.857 42.059 -0.013 0.000 0.908 242 L HN 0.368 nan 8.230 nan 0.000 0.438 243 Q N -0.729 119.043 119.800 -0.047 0.000 2.134 243 Q HA -0.043 4.297 4.340 0.000 0.000 0.195 243 Q C 2.295 178.244 176.000 -0.085 0.000 0.958 243 Q CA 0.769 56.555 55.803 -0.028 0.000 0.840 243 Q CB 0.118 28.844 28.738 -0.021 0.000 0.918 243 Q HN 0.458 nan 8.270 nan 0.000 0.467 244 R N -0.084 120.343 120.500 -0.122 0.000 2.100 244 R HA 0.009 4.349 4.340 0.000 0.000 0.220 244 R C 2.220 178.417 176.300 -0.172 0.000 1.091 244 R CA 0.852 56.879 56.100 -0.122 0.000 0.986 244 R CB 0.145 30.388 30.300 -0.096 0.000 0.888 244 R HN 0.049 nan 8.270 nan 0.000 0.444 245 V N -0.580 119.134 119.914 -0.334 0.000 2.391 245 V HA 0.255 4.375 4.120 0.000 0.000 0.237 245 V C 1.066 177.021 176.094 -0.230 0.000 1.046 245 V CA 1.218 63.301 62.300 -0.360 0.000 1.053 245 V CB 0.171 31.552 31.823 -0.736 0.000 0.704 245 V HN 0.548 nan 8.190 nan 0.000 0.475 246 G N -1.937 106.623 108.800 -0.399 0.000 2.316 246 G HA2 0.308 4.268 3.960 0.000 0.000 0.296 246 G HA3 0.308 4.268 3.960 0.000 0.000 0.296 246 G C -1.600 173.309 174.900 0.017 0.000 1.399 246 G CA -0.755 44.311 45.100 -0.057 0.000 0.833 246 G HN 0.152 nan 8.290 nan 0.000 0.565 247 H N 0.342 119.469 119.070 0.096 0.000 2.768 247 H HA 0.483 5.039 4.556 -0.000 0.000 0.219 247 H C -0.170 175.284 175.328 0.210 0.000 1.898 247 H CA -0.547 55.546 56.048 0.075 0.000 1.313 247 H CB -1.130 28.673 29.762 0.068 0.000 1.701 247 H HN 0.492 nan 8.280 nan 0.000 0.534 248 F N -2.232 117.835 119.950 0.195 0.000 2.631 248 F HA 0.303 4.830 4.527 -0.000 0.000 0.308 248 F C -0.475 175.385 175.800 0.099 0.000 1.097 248 F CA -1.485 56.593 58.000 0.130 0.000 0.952 248 F CB 1.173 40.240 39.000 0.112 0.000 1.307 248 F HN -0.109 nan 8.300 nan 0.000 0.450 249 D N 3.736 124.228 120.400 0.154 0.000 2.382 249 D HA 0.146 4.786 4.640 0.000 0.000 0.259 249 D C -1.724 174.594 176.300 0.031 0.000 1.224 249 D CA -1.269 52.733 54.000 0.002 0.000 0.894 249 D CB 1.532 42.400 40.800 0.112 0.000 1.127 249 D HN 0.308 nan 8.370 nan 0.000 0.487 250 P HA -0.201 nan 4.420 nan 0.000 0.218 250 P C 1.265 178.637 177.300 0.120 0.000 1.150 250 P CA 0.753 63.706 63.100 -0.246 0.000 0.841 250 P CB 0.449 31.818 31.700 -0.550 0.000 0.784 251 V N -1.160 118.861 119.914 0.179 0.000 2.484 251 V HA -0.108 4.012 4.120 0.000 0.000 0.236 251 V C 2.495 178.676 176.094 0.145 0.000 1.062 251 V CA 2.270 64.665 62.300 0.160 0.000 1.081 251 V CB -1.653 30.249 31.823 0.130 0.000 0.751 251 V HN 0.162 nan 8.190 nan 0.000 0.484 252 T N -2.078 112.561 114.554 0.142 0.000 2.951 252 T HA -0.124 4.226 4.350 0.000 0.000 0.268 252 T C 1.251 176.032 174.700 0.135 0.000 1.073 252 T CA 0.987 63.156 62.100 0.115 0.000 1.134 252 T CB -0.170 68.757 68.868 0.097 0.000 0.884 252 T HN 0.476 nan 8.240 nan 0.000 0.479 253 R N 0.501 121.134 120.500 0.222 0.000 3.954 253 R HA -0.148 4.192 4.340 0.000 0.000 0.422 253 R C 0.303 176.729 176.300 0.211 0.000 1.091 253 R CA 0.683 56.953 56.100 0.284 0.000 1.168 253 R CB -2.902 27.447 30.300 0.082 0.000 1.752 253 R HN 0.761 nan 8.270 nan 0.000 0.547 254 S N 1.639 117.441 115.700 0.169 0.000 2.593 254 S HA 0.405 4.875 4.470 0.000 0.000 0.269 254 S C -1.693 173.008 174.600 0.169 0.000 1.334 254 S CA -1.148 57.128 58.200 0.127 0.000 1.015 254 S CB 0.921 64.174 63.200 0.089 0.000 0.912 254 S HN 0.024 nan 8.310 nan 0.000 0.541 255 P HA 0.229 nan 4.420 nan 0.000 0.265 255 P C -0.920 176.445 177.300 0.108 0.000 1.187 255 P CA -0.147 63.040 63.100 0.146 0.000 0.766 255 P CB 0.341 32.101 31.700 0.100 0.000 0.820 256 L N 2.830 124.112 121.223 0.098 0.000 2.549 256 L HA 0.562 4.902 4.340 0.000 0.000 0.259 256 L C -0.936 175.878 176.870 -0.092 0.000 0.934 256 L CA -0.062 54.783 54.840 0.007 0.000 0.865 256 L CB 2.099 44.152 42.059 -0.010 0.000 1.352 256 L HN 0.598 nan 8.230 nan 0.000 0.410 257 T N -0.175 114.288 114.554 -0.151 0.000 2.907 257 T HA 0.304 4.654 4.350 0.000 0.000 0.292 257 T C 0.453 175.036 174.700 -0.194 0.000 1.043 257 T CA -0.515 61.408 62.100 -0.295 0.000 1.003 257 T CB 1.733 70.441 68.868 -0.267 0.000 1.084 257 T HN 0.673 nan 8.240 nan 0.000 0.483 258 Q N 1.239 120.913 119.800 -0.209 0.000 2.173 258 Q HA -0.211 4.129 4.340 0.000 0.000 0.208 258 Q C 1.542 177.492 176.000 -0.084 0.000 0.989 258 Q CA 2.553 58.282 55.803 -0.123 0.000 0.872 258 Q CB -0.485 28.191 28.738 -0.102 0.000 0.909 258 Q HN 0.950 nan 8.270 nan 0.000 0.420 259 D N -1.234 119.117 120.400 -0.082 0.000 2.378 259 D HA -0.161 4.479 4.640 0.000 0.000 0.227 259 D C 1.015 177.291 176.300 -0.041 0.000 1.012 259 D CA 0.491 54.460 54.000 -0.052 0.000 0.905 259 D CB -0.097 40.676 40.800 -0.045 0.000 0.895 259 D HN 0.410 nan 8.370 nan 0.000 0.532 260 Q N 0.043 119.814 119.800 -0.048 0.000 2.408 260 Q HA 0.206 4.546 4.340 0.000 0.000 0.205 260 Q C 0.613 176.602 176.000 -0.017 0.000 0.919 260 Q CA -0.131 55.654 55.803 -0.029 0.000 0.932 260 Q CB 0.718 29.438 28.738 -0.030 0.000 1.058 260 Q HN 0.347 nan 8.270 nan 0.000 0.517 261 L N 2.036 123.245 121.223 -0.023 0.000 2.477 261 L HA 0.170 4.510 4.340 0.000 0.000 0.272 261 L C -0.083 176.787 176.870 0.001 0.000 1.157 261 L CA 0.205 55.041 54.840 -0.006 0.000 0.889 261 L CB 0.187 42.238 42.059 -0.013 0.000 1.158 261 L HN 0.086 nan 8.230 nan 0.000 0.473 262 I N 5.151 125.727 120.570 0.010 0.000 2.412 262 I HA 0.324 4.494 4.170 0.000 0.000 0.296 262 I C -2.183 173.940 176.117 0.010 0.000 0.987 262 I CA -2.296 59.008 61.300 0.007 0.000 1.180 262 I CB 2.006 40.009 38.000 0.006 0.000 1.340 262 I HN 0.303 nan 8.210 nan 0.000 0.455 263 P HA 0.024 nan 4.420 nan 0.000 0.266 263 P C -0.616 176.687 177.300 0.006 0.000 1.215 263 P CA 0.019 63.124 63.100 0.008 0.000 0.763 263 P CB 0.145 31.848 31.700 0.005 0.000 0.806 264 N N 3.314 122.018 118.700 0.006 0.000 3.124 264 N HA 0.083 4.823 4.740 0.000 0.000 0.284 264 N C 1.115 176.625 175.510 -0.000 0.000 1.209 264 N CA -0.211 52.839 53.050 -0.000 0.000 1.149 264 N CB -0.346 38.138 38.487 -0.005 0.000 1.434 264 N HN 0.317 nan 8.380 nan 0.000 0.529 265 L N 1.212 122.436 121.223 0.001 0.000 1.997 265 L HA -0.289 4.051 4.340 0.000 0.000 0.216 265 L C 2.628 179.498 176.870 0.001 0.000 1.074 265 L CA 1.628 56.469 54.840 0.002 0.000 0.763 265 L CB -0.717 41.343 42.059 0.002 0.000 0.890 265 L HN 0.494 nan 8.230 nan 0.000 0.434 266 A N -0.329 122.489 122.820 -0.004 0.000 1.884 266 A HA -0.284 4.036 4.320 0.000 0.000 0.219 266 A C 2.303 179.883 177.584 -0.006 0.000 1.197 266 A CA 2.240 54.272 52.037 -0.008 0.000 0.637 266 A CB -0.536 18.453 19.000 -0.018 0.000 0.827 266 A HN 0.356 nan 8.150 nan 0.000 0.450 267 M N -0.798 118.796 119.600 -0.010 0.000 2.279 267 M HA -0.080 4.400 4.480 0.000 0.000 0.264 267 M C 2.005 178.312 176.300 0.011 0.000 1.062 267 M CA 1.323 56.619 55.300 -0.006 0.000 1.099 267 M CB -0.939 31.654 32.600 -0.011 0.000 1.394 267 M HN 0.374 nan 8.290 nan 0.000 0.426 268 K N 1.355 121.762 120.400 0.012 0.000 2.097 268 K HA -0.158 4.162 4.320 0.000 0.000 0.205 268 K C 1.600 178.217 176.600 0.028 0.000 1.050 268 K CA 1.447 57.746 56.287 0.020 0.000 0.938 268 K CB -0.034 32.476 32.500 0.016 0.000 0.718 268 K HN 0.630 nan 8.250 nan 0.000 0.442 269 E N -0.305 119.910 120.200 0.025 0.000 2.385 269 E HA -0.029 4.321 4.350 0.000 0.000 0.194 269 E C 1.765 178.392 176.600 0.045 0.000 1.013 269 E CA 0.298 56.717 56.400 0.031 0.000 0.866 269 E CB -0.043 29.670 29.700 0.022 0.000 0.832 269 E HN -0.076 nan 8.360 nan 0.000 0.500 270 V N 1.695 121.633 119.914 0.041 0.000 2.453 270 V HA -0.204 3.916 4.120 0.000 0.000 0.247 270 V C 2.316 178.472 176.094 0.104 0.000 1.048 270 V CA 1.266 63.601 62.300 0.059 0.000 1.049 270 V CB -0.384 31.456 31.823 0.028 0.000 0.672 270 V HN 0.274 nan 8.190 nan 0.000 0.457 271 I N 0.206 120.827 120.570 0.086 0.000 2.113 271 I HA -0.221 3.949 4.170 0.000 0.000 0.238 271 I C 2.400 178.608 176.117 0.152 0.000 1.070 271 I CA 1.749 63.115 61.300 0.111 0.000 1.332 271 I CB -0.627 37.414 38.000 0.068 0.000 1.044 271 I HN 0.314 nan 8.210 nan 0.000 0.402 272 D N 1.402 121.862 120.400 0.100 0.000 2.149 272 D HA -0.241 4.399 4.640 0.000 0.000 0.194 272 D C 2.177 178.536 176.300 0.097 0.000 1.001 272 D CA 1.766 55.818 54.000 0.086 0.000 0.849 272 D CB -0.369 40.464 40.800 0.055 0.000 0.939 272 D HN 0.414 nan 8.370 nan 0.000 0.449 273 A N 0.269 123.152 122.820 0.104 0.000 1.978 273 A HA -0.197 4.123 4.320 0.000 0.000 0.220 273 A C 2.076 179.743 177.584 0.138 0.000 1.170 273 A CA 1.178 53.276 52.037 0.100 0.000 0.636 273 A CB -0.870 18.189 19.000 0.098 0.000 0.810 273 A HN 0.260 nan 8.150 nan 0.000 0.448 274 F N 0.315 120.284 119.950 0.031 0.000 2.187 274 F HA 0.087 4.614 4.527 -0.000 0.000 0.295 274 F C 1.672 177.485 175.800 0.021 0.000 1.091 274 F CA 1.047 59.066 58.000 0.032 0.000 1.308 274 F CB -0.093 38.933 39.000 0.044 0.000 1.030 274 F HN 0.116 nan 8.300 nan 0.000 0.487 275 I N 0.625 121.302 120.570 0.180 0.000 3.294 275 I HA -0.196 3.974 4.170 0.000 0.000 0.287 275 I C 1.827 177.934 176.117 -0.017 0.000 1.328 275 I CA 0.422 61.765 61.300 0.072 0.000 1.375 275 I CB -0.565 37.494 38.000 0.099 0.000 1.045 275 I HN 0.323 nan 8.210 nan 0.000 0.522 276 Q N 1.648 121.421 119.800 -0.046 0.000 2.019 276 Q HA -0.121 4.219 4.340 0.000 0.000 0.195 276 Q C 1.820 177.761 176.000 -0.098 0.000 0.981 276 Q CA 1.529 57.301 55.803 -0.051 0.000 0.832 276 Q CB -0.076 28.646 28.738 -0.026 0.000 0.902 276 Q HN 0.200 nan 8.270 nan 0.000 0.461 277 E N 0.820 120.930 120.200 -0.150 0.000 2.396 277 E HA -0.054 4.296 4.350 0.000 0.000 0.200 277 E C -0.260 176.230 176.600 -0.184 0.000 1.023 277 E CA 0.642 56.945 56.400 -0.161 0.000 0.857 277 E CB -0.096 29.491 29.700 -0.189 0.000 0.775 277 E HN 0.349 nan 8.360 nan 0.000 0.525 278 N N 0.000 118.566 118.700 -0.223 0.000 1.763 278 N HA 0.000 4.740 4.740 0.000 0.000 0.220 278 N CA 0.000 52.942 53.050 -0.180 0.000 0.885 278 N CB 0.000 38.321 38.487 -0.277 0.000 1.341 278 N HN 0.000 nan 8.380 nan 0.000 0.667