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 1wlz_1_B DATA FIRST_RESID 227 DATA SEQUENCE HMATADRDIL ARLHKAVTSH YHAITQEFEN FDTMKTNTIS REEFRAICNR DATA SEQUENCE RVQILTDEQF DRLWNEMPVN AKGRLKYPDF LSRF 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 227 H HA 0.000 nan 4.556 nan 0.000 0.296 227 H C 0.000 175.339 175.328 0.018 0.000 0.993 227 H CA 0.000 56.056 56.048 0.014 0.000 1.023 227 H CB 0.000 29.766 29.762 0.006 0.000 1.292 228 M N 1.672 121.288 119.600 0.027 0.000 2.211 228 M HA 0.652 5.132 4.480 -0.001 0.000 0.356 228 M C 1.778 178.095 176.300 0.029 0.000 1.216 228 M CA -0.053 55.264 55.300 0.028 0.000 1.134 228 M CB 0.488 33.109 32.600 0.035 0.000 1.564 228 M HN 0.621 nan 8.290 nan 0.000 0.463 229 A N 2.586 125.421 122.820 0.025 0.000 2.067 229 A HA -0.075 4.244 4.320 -0.001 0.000 0.219 229 A C 1.605 179.206 177.584 0.028 0.000 1.158 229 A CA 1.876 53.927 52.037 0.023 0.000 0.661 229 A CB -0.765 18.247 19.000 0.019 0.000 0.801 229 A HN 0.882 nan 8.150 nan 0.000 0.452 230 T N -2.700 111.873 114.554 0.032 0.000 3.145 230 T HA 0.580 4.930 4.350 -0.001 0.000 0.255 230 T C 0.670 175.397 174.700 0.044 0.000 1.039 230 T CA 0.260 62.382 62.100 0.036 0.000 0.928 230 T CB -0.383 68.506 68.868 0.035 0.000 1.029 230 T HN 0.607 nan 8.240 nan 0.000 0.554 231 A N 1.841 124.689 122.820 0.048 0.000 2.565 231 A HA 0.218 4.537 4.320 -0.001 0.000 0.237 231 A C 0.182 177.805 177.584 0.065 0.000 1.053 231 A CA -0.068 52.006 52.037 0.062 0.000 0.755 231 A CB -0.019 19.020 19.000 0.065 0.000 0.980 231 A HN 0.481 nan 8.150 nan 0.000 0.506 232 D N 2.794 123.241 120.400 0.078 0.000 2.441 232 D HA 0.363 5.002 4.640 -0.001 0.000 0.221 232 D C 1.737 178.091 176.300 0.090 0.000 1.156 232 D CA 0.505 54.552 54.000 0.078 0.000 0.896 232 D CB 0.756 41.605 40.800 0.081 0.000 1.028 232 D HN 0.698 nan 8.370 nan 0.000 0.509 233 R N 2.272 122.817 120.500 0.076 0.000 2.096 233 R HA -0.235 4.104 4.340 -0.001 0.000 0.240 233 R C 1.934 178.287 176.300 0.088 0.000 1.139 233 R CA 2.528 58.675 56.100 0.078 0.000 0.952 233 R CB -1.884 28.449 30.300 0.055 0.000 0.854 233 R HN 0.599 nan 8.270 nan 0.000 0.436 234 D N 0.688 121.133 120.400 0.075 0.000 2.123 234 D HA -0.022 4.618 4.640 -0.001 0.000 0.196 234 D C 2.083 178.442 176.300 0.099 0.000 0.992 234 D CA 1.517 55.562 54.000 0.076 0.000 0.833 234 D CB -0.284 40.552 40.800 0.061 0.000 0.954 234 D HN 0.600 nan 8.370 nan 0.000 0.455 235 I N -0.272 120.361 120.570 0.105 0.000 2.202 235 I HA -0.133 4.036 4.170 -0.001 0.000 0.242 235 I C 2.765 178.984 176.117 0.170 0.000 1.091 235 I CA 0.738 62.111 61.300 0.123 0.000 1.368 235 I CB -0.183 37.886 38.000 0.115 0.000 1.058 235 I HN 0.205 nan 8.210 nan 0.000 0.410 236 L N 0.510 121.851 121.223 0.198 0.000 2.083 236 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 236 L C 2.806 179.871 176.870 0.324 0.000 1.083 236 L CA 1.332 56.353 54.840 0.302 0.000 0.752 236 L CB -0.646 41.588 42.059 0.292 0.000 0.899 236 L HN 0.241 nan 8.230 nan 0.000 0.433 237 A N -0.106 122.844 122.820 0.216 0.000 1.930 237 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 237 A C 2.416 180.123 177.584 0.205 0.000 1.175 237 A CA 1.557 53.705 52.037 0.186 0.000 0.627 237 A CB -0.495 18.566 19.000 0.101 0.000 0.815 237 A HN 0.334 nan 8.150 nan 0.000 0.443 238 R N -0.883 119.721 120.500 0.173 0.000 2.115 238 R HA -0.074 4.265 4.340 -0.001 0.000 0.230 238 R C 1.959 178.374 176.300 0.191 0.000 1.111 238 R CA 1.349 57.542 56.100 0.155 0.000 0.976 238 R CB -0.318 30.052 30.300 0.116 0.000 0.870 238 R HN 0.433 nan 8.270 nan 0.000 0.445 239 L N 0.312 121.670 121.223 0.226 0.000 2.056 239 L HA -0.175 4.165 4.340 -0.001 0.000 0.207 239 L C 2.233 179.281 176.870 0.297 0.000 1.078 239 L CA 1.930 56.908 54.840 0.230 0.000 0.749 239 L CB -0.842 41.332 42.059 0.192 0.000 0.901 239 L HN 0.276 nan 8.230 nan 0.000 0.433 240 H N 0.430 119.691 119.070 0.319 0.000 2.319 240 H HA -0.160 4.395 4.556 -0.001 0.000 0.299 240 H C 2.144 177.589 175.328 0.194 0.000 1.092 240 H CA 2.399 58.632 56.048 0.307 0.000 1.302 240 H CB 0.258 30.162 29.762 0.236 0.000 1.373 240 H HN 0.413 nan 8.280 nan 0.000 0.497 241 K N 0.833 121.432 120.400 0.330 0.000 2.097 241 K HA 0.064 4.384 4.320 -0.001 0.000 0.206 241 K C 2.431 179.143 176.600 0.187 0.000 1.049 241 K CA 1.310 57.728 56.287 0.219 0.000 0.933 241 K CB -1.046 31.546 32.500 0.153 0.000 0.717 241 K HN 0.487 nan 8.250 nan 0.000 0.442 242 A N 0.604 123.545 122.820 0.202 0.000 1.898 242 A HA 0.029 4.349 4.320 -0.001 0.000 0.216 242 A C 2.585 180.301 177.584 0.220 0.000 1.181 242 A CA 1.735 53.901 52.037 0.215 0.000 0.620 242 A CB -0.460 18.652 19.000 0.187 0.000 0.819 242 A HN 0.301 nan 8.150 nan 0.000 0.442 243 V N 0.694 120.732 119.914 0.207 0.000 2.343 243 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 243 V C 2.995 179.243 176.094 0.257 0.000 1.051 243 V CA 2.439 64.861 62.300 0.203 0.000 1.036 243 V CB -1.395 30.501 31.823 0.122 0.000 0.654 243 V HN 0.846 nan 8.190 nan 0.000 0.451 244 T N -3.068 111.615 114.554 0.216 0.000 2.904 244 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 244 T C 1.859 176.625 174.700 0.110 0.000 1.059 244 T CA 1.584 63.797 62.100 0.189 0.000 1.137 244 T CB -0.253 68.720 68.868 0.176 0.000 0.879 244 T HN 0.382 nan 8.240 nan 0.000 0.467 245 S N 0.431 116.155 115.700 0.040 0.000 2.470 245 S HA 0.059 4.528 4.470 -0.001 0.000 0.225 245 S C 0.729 175.081 174.600 -0.413 0.000 1.006 245 S CA 0.177 58.269 58.200 -0.181 0.000 0.934 245 S CB -0.119 62.936 63.200 -0.242 0.000 0.778 245 S HN 0.650 nan 8.310 nan 0.000 0.517 246 H N -0.776 118.372 119.070 0.131 0.000 2.790 246 H HA 0.231 4.786 4.556 -0.002 0.000 0.232 246 H C 0.232 175.637 175.328 0.127 0.000 1.313 246 H CA -0.552 55.560 56.048 0.106 0.000 1.011 246 H CB -0.268 29.520 29.762 0.043 0.000 2.105 246 H HN 0.303 nan 8.280 nan 0.000 0.580 247 Y N 1.521 121.906 120.300 0.142 0.000 2.040 247 Y HA -0.349 4.198 4.550 -0.005 0.000 0.275 247 Y C 2.906 178.907 175.900 0.168 0.000 1.171 247 Y CA 2.434 60.623 58.100 0.149 0.000 1.123 247 Y CB -0.079 38.458 38.460 0.127 0.000 0.963 247 Y HN 0.463 nan 8.280 nan 0.000 0.493 248 H N -0.529 118.703 119.070 0.269 0.000 2.319 248 H HA -0.194 4.360 4.556 -0.003 0.000 0.299 248 H C 2.148 177.504 175.328 0.047 0.000 1.092 248 H CA 1.287 57.433 56.048 0.164 0.000 1.302 248 H CB -0.123 29.731 29.762 0.152 0.000 1.373 248 H HN 0.497 nan 8.280 nan 0.000 0.497 249 A N 1.240 124.031 122.820 -0.048 0.000 1.908 249 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 249 A C 2.648 180.088 177.584 -0.241 0.000 1.181 249 A CA 1.546 53.481 52.037 -0.170 0.000 0.627 249 A CB -0.770 18.206 19.000 -0.040 0.000 0.818 249 A HN 0.474 nan 8.150 nan 0.000 0.445 250 I N -0.597 119.851 120.570 -0.204 0.000 2.315 250 I HA -0.199 3.970 4.170 -0.001 0.000 0.248 250 I C 2.518 178.347 176.117 -0.481 0.000 1.117 250 I CA 1.610 62.687 61.300 -0.371 0.000 1.404 250 I CB -0.575 37.260 38.000 -0.275 0.000 1.071 250 I HN 0.250 nan 8.210 nan 0.000 0.419 251 T N 0.232 114.618 114.554 -0.279 0.000 2.720 251 T HA -0.230 4.119 4.350 -0.001 0.000 0.268 251 T C 1.870 176.481 174.700 -0.148 0.000 1.037 251 T CA 1.350 63.389 62.100 -0.102 0.000 1.144 251 T CB -0.226 68.625 68.868 -0.029 0.000 0.864 251 T HN 0.418 nan 8.240 nan 0.000 0.444 252 Q N 0.474 120.118 119.800 -0.259 0.000 2.124 252 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 252 Q C 2.400 178.240 176.000 -0.267 0.000 0.977 252 Q CA 1.122 56.775 55.803 -0.250 0.000 0.850 252 Q CB -0.124 28.419 28.738 -0.325 0.000 0.901 252 Q HN 0.643 nan 8.270 nan 0.000 0.429 253 E N 0.167 120.156 120.200 -0.352 0.000 2.077 253 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 253 E C 1.765 178.175 176.600 -0.318 0.000 0.989 253 E CA 0.906 57.053 56.400 -0.421 0.000 0.800 253 E CB -0.153 29.277 29.700 -0.449 0.000 0.746 253 E HN 0.354 nan 8.360 nan 0.000 0.452 254 F N 1.432 121.234 119.950 -0.247 0.000 2.102 254 F HA -0.185 4.342 4.527 0.001 0.000 0.298 254 F C 2.442 178.021 175.800 -0.369 0.000 1.105 254 F CA 0.807 58.571 58.000 -0.392 0.000 1.239 254 F CB -0.043 38.416 39.000 -0.901 0.000 0.991 254 F HN 0.011 nan 8.300 nan 0.000 0.474 255 E N 0.339 120.480 120.200 -0.097 0.000 2.077 255 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 255 E C 1.672 178.258 176.600 -0.023 0.000 0.989 255 E CA 1.341 57.727 56.400 -0.024 0.000 0.800 255 E CB -0.369 29.330 29.700 -0.003 0.000 0.746 255 E HN 0.560 nan 8.360 nan 0.000 0.452 256 N N -0.361 118.264 118.700 -0.126 0.000 2.223 256 N HA -0.114 4.625 4.740 -0.001 0.000 0.185 256 N C 1.533 176.980 175.510 -0.105 0.000 1.016 256 N CA 0.693 53.636 53.050 -0.177 0.000 0.863 256 N CB -0.048 38.232 38.487 -0.345 0.000 0.983 256 N HN 0.100 nan 8.380 nan 0.000 0.429 257 F N 0.426 120.370 119.950 -0.009 0.000 2.335 257 F HA -0.003 4.522 4.527 -0.003 0.000 0.296 257 F C 1.113 176.940 175.800 0.045 0.000 1.091 257 F CA -0.048 57.962 58.000 0.018 0.000 1.399 257 F CB 0.308 39.332 39.000 0.040 0.000 1.067 257 F HN -0.105 nan 8.300 nan 0.000 0.520 258 D N 0.352 120.901 120.400 0.249 0.000 2.713 258 D HA -0.001 4.639 4.640 -0.001 0.000 0.229 258 D C 1.388 177.781 176.300 0.155 0.000 1.136 258 D CA 0.241 54.371 54.000 0.217 0.000 1.010 258 D CB 0.064 41.047 40.800 0.305 0.000 1.084 258 D HN -0.030 nan 8.370 nan 0.000 0.495 259 T N 1.134 115.763 114.554 0.126 0.000 2.803 259 T HA -0.142 4.207 4.350 -0.001 0.000 0.269 259 T C 1.639 176.386 174.700 0.079 0.000 1.052 259 T CA 0.972 63.125 62.100 0.088 0.000 1.136 259 T CB -0.059 68.853 68.868 0.074 0.000 0.864 259 T HN 0.270 nan 8.240 nan 0.000 0.467 260 M N 0.727 120.377 119.600 0.083 0.000 2.618 260 M HA 0.180 4.659 4.480 -0.001 0.000 0.240 260 M C 0.263 176.606 176.300 0.071 0.000 1.123 260 M CA 0.601 55.941 55.300 0.067 0.000 1.060 260 M CB -0.270 32.364 32.600 0.057 0.000 1.535 260 M HN 0.179 nan 8.290 nan 0.000 0.507 261 K N 0.152 120.611 120.400 0.098 0.000 3.150 261 K HA -0.143 4.176 4.320 -0.001 0.000 0.267 261 K C 0.805 177.449 176.600 0.073 0.000 1.028 261 K CA 1.142 57.491 56.287 0.103 0.000 0.753 261 K CB -2.937 29.609 32.500 0.075 0.000 1.288 261 K HN 0.610 nan 8.250 nan 0.000 0.473 262 T N -3.019 111.584 114.554 0.081 0.000 3.081 262 T HA 0.048 4.397 4.350 -0.001 0.000 0.250 262 T C 0.741 175.416 174.700 -0.043 0.000 1.100 262 T CA 0.343 62.460 62.100 0.029 0.000 1.038 262 T CB 0.118 69.011 68.868 0.042 0.000 0.962 262 T HN 0.301 nan 8.240 nan 0.000 0.516 263 N N 1.475 120.131 118.700 -0.073 0.000 2.829 263 N HA -0.129 4.610 4.740 -0.001 0.000 0.250 263 N C -0.088 175.051 175.510 -0.618 0.000 1.090 263 N CA 1.598 54.339 53.050 -0.516 0.000 0.781 263 N CB -1.882 36.356 38.487 -0.416 0.000 1.124 263 N HN 0.946 nan 8.380 nan 0.000 0.559 264 T N -2.316 112.221 114.554 -0.028 0.000 2.864 264 T HA 0.819 5.168 4.350 -0.001 0.000 0.299 264 T C 0.046 174.918 174.700 0.288 0.000 1.166 264 T CA -0.873 61.289 62.100 0.104 0.000 1.007 264 T CB 2.739 71.618 68.868 0.019 0.000 1.219 264 T HN 0.278 nan 8.240 nan 0.000 0.506 265 I N -1.259 119.439 120.570 0.214 0.000 3.174 265 I HA 0.813 4.982 4.170 -0.001 0.000 0.313 265 I C 0.003 176.182 176.117 0.104 0.000 1.155 265 I CA -1.282 60.116 61.300 0.163 0.000 0.977 265 I CB 2.234 40.359 38.000 0.208 0.000 1.248 265 I HN 0.881 nan 8.210 nan 0.000 0.453 266 S N 1.831 117.539 115.700 0.014 0.000 2.614 266 S HA 0.330 4.799 4.470 -0.001 0.000 0.265 266 S C 0.968 175.575 174.600 0.010 0.000 1.303 266 S CA -0.297 57.900 58.200 -0.005 0.000 1.000 266 S CB 1.505 64.650 63.200 -0.091 0.000 0.935 266 S HN 0.926 nan 8.310 nan 0.000 0.551 267 R N 0.546 120.998 120.500 -0.081 0.000 2.081 267 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 267 R C 1.712 177.886 176.300 -0.209 0.000 1.131 267 R CA 1.939 57.824 56.100 -0.358 0.000 0.960 267 R CB -0.450 29.402 30.300 -0.748 0.000 0.856 267 R HN 0.811 nan 8.270 nan 0.000 0.436 268 E N 0.454 120.511 120.200 -0.238 0.000 2.106 268 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 268 E C 1.784 178.205 176.600 -0.298 0.000 0.984 268 E CA 1.571 57.799 56.400 -0.287 0.000 0.806 268 E CB -0.018 29.537 29.700 -0.242 0.000 0.750 268 E HN 0.481 nan 8.360 nan 0.000 0.458 269 E N -0.394 119.612 120.200 -0.324 0.000 2.106 269 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 269 E C 1.702 178.181 176.600 -0.202 0.000 0.984 269 E CA 0.715 56.782 56.400 -0.555 0.000 0.806 269 E CB -0.189 28.916 29.700 -0.991 0.000 0.750 269 E HN 0.206 nan 8.360 nan 0.000 0.458 270 F N 1.889 121.765 119.950 -0.124 0.000 2.146 270 F HA -0.112 4.416 4.527 0.001 0.000 0.298 270 F C 2.325 178.130 175.800 0.008 0.000 1.096 270 F CA 1.443 59.480 58.000 0.061 0.000 1.275 270 F CB -0.083 39.070 39.000 0.254 0.000 1.008 270 F HN -0.232 nan 8.300 nan 0.000 0.480 271 R N 0.224 120.554 120.500 -0.282 0.000 2.096 271 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 271 R C 2.337 178.382 176.300 -0.425 0.000 1.127 271 R CA 1.218 56.934 56.100 -0.639 0.000 0.968 271 R CB -0.565 29.024 30.300 -1.186 0.000 0.861 271 R HN 0.359 nan 8.270 nan 0.000 0.440 272 A N 0.916 123.557 122.820 -0.298 0.000 1.933 272 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 272 A C 2.100 179.605 177.584 -0.132 0.000 1.175 272 A CA 1.318 53.249 52.037 -0.177 0.000 0.628 272 A CB -0.425 18.519 19.000 -0.093 0.000 0.814 272 A HN 0.351 nan 8.150 nan 0.000 0.444 273 I N -0.798 119.694 120.570 -0.130 0.000 2.252 273 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 273 I C 2.432 178.413 176.117 -0.225 0.000 1.102 273 I CA 0.960 62.175 61.300 -0.142 0.000 1.385 273 I CB -0.486 37.439 38.000 -0.125 0.000 1.064 273 I HN 0.363 nan 8.210 nan 0.000 0.414 274 C N 0.947 120.030 119.300 -0.362 0.000 2.425 274 C HA -0.137 4.322 4.460 -0.001 0.000 0.277 274 C C 2.610 177.498 174.990 -0.171 0.000 1.280 274 C CA 0.801 59.640 59.018 -0.298 0.000 1.744 274 C CB -1.456 26.067 27.740 -0.361 0.000 1.989 274 C HN 0.550 nan 8.230 nan 0.000 0.491 275 N N 0.568 119.162 118.700 -0.177 0.000 2.104 275 N HA -0.137 4.602 4.740 -0.001 0.000 0.190 275 N C 1.899 177.351 175.510 -0.097 0.000 1.024 275 N CA 1.083 54.058 53.050 -0.126 0.000 0.853 275 N CB -0.539 37.869 38.487 -0.133 0.000 1.008 275 N HN 0.605 nan 8.380 nan 0.000 0.424 276 R N 0.588 121.024 120.500 -0.107 0.000 2.075 276 R HA 0.093 4.432 4.340 -0.001 0.000 0.226 276 R C 1.415 177.659 176.300 -0.093 0.000 1.114 276 R CA 0.803 56.844 56.100 -0.098 0.000 0.972 276 R CB 0.253 30.486 30.300 -0.111 0.000 0.869 276 R HN 0.053 nan 8.270 nan 0.000 0.437 277 R N -0.369 120.077 120.500 -0.091 0.000 2.237 277 R HA 0.122 4.462 4.340 -0.001 0.000 0.195 277 R C 1.807 178.108 176.300 0.001 0.000 0.956 277 R CA 0.525 56.594 56.100 -0.052 0.000 1.029 277 R CB 0.318 30.593 30.300 -0.042 0.000 0.972 277 R HN 0.156 nan 8.270 nan 0.000 0.493 278 V N 0.287 120.194 119.914 -0.012 0.000 3.097 278 V HA 0.111 4.230 4.120 -0.001 0.000 0.223 278 V C 0.359 176.461 176.094 0.013 0.000 1.199 278 V CA 0.524 62.837 62.300 0.021 0.000 1.260 278 V CB 0.237 32.077 31.823 0.028 0.000 1.155 278 V HN 0.287 nan 8.190 nan 0.000 0.509 279 Q N -1.244 118.552 119.800 -0.007 0.000 2.900 279 Q HA 0.299 4.638 4.340 -0.001 0.000 0.297 279 Q C -1.876 174.109 176.000 -0.024 0.000 0.889 279 Q CA -0.906 54.893 55.803 -0.007 0.000 0.777 279 Q CB 1.283 30.030 28.738 0.016 0.000 1.518 279 Q HN 0.117 nan 8.270 nan 0.000 0.430 280 I N 2.647 123.202 120.570 -0.025 0.000 2.293 280 I HA 0.192 4.361 4.170 -0.001 0.000 0.299 280 I C 0.121 176.227 176.117 -0.017 0.000 1.153 280 I CA -0.028 61.248 61.300 -0.040 0.000 1.302 280 I CB -0.808 37.168 38.000 -0.040 0.000 1.460 280 I HN 0.519 nan 8.210 nan 0.000 0.552 281 L N 5.773 126.991 121.223 -0.007 0.000 2.439 281 L HA 0.141 4.480 4.340 -0.001 0.000 0.269 281 L C 1.339 178.230 176.870 0.036 0.000 1.179 281 L CA -0.201 54.667 54.840 0.046 0.000 0.828 281 L CB 0.439 42.576 42.059 0.130 0.000 1.106 281 L HN 0.602 nan 8.230 nan 0.000 0.467 282 T N -2.584 112.003 114.554 0.055 0.000 2.788 282 T HA 0.078 4.427 4.350 -0.001 0.000 0.287 282 T C 0.760 175.508 174.700 0.079 0.000 1.007 282 T CA -0.805 61.321 62.100 0.043 0.000 1.005 282 T CB 0.980 69.872 68.868 0.041 0.000 1.012 282 T HN 0.518 nan 8.240 nan 0.000 0.530 283 D N 0.776 121.210 120.400 0.058 0.000 2.104 283 D HA -0.097 4.542 4.640 -0.001 0.000 0.194 283 D C 1.992 178.365 176.300 0.121 0.000 0.994 283 D CA 1.468 55.520 54.000 0.086 0.000 0.830 283 D CB -0.249 40.577 40.800 0.044 0.000 0.959 283 D HN 0.709 nan 8.370 nan 0.000 0.452 284 E N 0.813 121.063 120.200 0.084 0.000 2.077 284 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 284 E C 2.222 178.877 176.600 0.092 0.000 0.989 284 E CA 0.918 57.364 56.400 0.077 0.000 0.800 284 E CB -0.270 29.463 29.700 0.055 0.000 0.746 284 E HN 0.412 nan 8.360 nan 0.000 0.452 285 Q N -0.768 119.095 119.800 0.104 0.000 2.084 285 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 285 Q C 2.007 178.094 176.000 0.145 0.000 0.978 285 Q CA 1.236 57.106 55.803 0.112 0.000 0.844 285 Q CB -0.247 28.555 28.738 0.108 0.000 0.898 285 Q HN 0.270 nan 8.270 nan 0.000 0.426 286 F N 2.093 122.075 119.950 0.053 0.000 2.146 286 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 286 F C 1.520 177.401 175.800 0.135 0.000 1.096 286 F CA 1.445 59.490 58.000 0.075 0.000 1.275 286 F CB -0.111 38.894 39.000 0.008 0.000 1.008 286 F HN 0.011 nan 8.300 nan 0.000 0.480 287 D N 0.086 120.521 120.400 0.059 0.000 2.123 287 D HA -0.174 4.465 4.640 -0.001 0.000 0.196 287 D C 2.430 178.742 176.300 0.020 0.000 0.992 287 D CA 1.286 55.297 54.000 0.019 0.000 0.833 287 D CB -0.349 40.497 40.800 0.076 0.000 0.954 287 D HN 0.336 nan 8.370 nan 0.000 0.455 288 R N -0.212 120.308 120.500 0.032 0.000 2.075 288 R HA -0.065 4.274 4.340 -0.001 0.000 0.232 288 R C 2.286 178.608 176.300 0.037 0.000 1.126 288 R CA 0.411 56.537 56.100 0.044 0.000 0.963 288 R CB -0.407 29.926 30.300 0.055 0.000 0.858 288 R HN 0.150 nan 8.270 nan 0.000 0.435 289 L N 0.429 121.661 121.223 0.014 0.000 2.046 289 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 289 L C 1.942 178.828 176.870 0.028 0.000 1.077 289 L CA 1.608 56.474 54.840 0.044 0.000 0.747 289 L CB -0.576 41.521 42.059 0.062 0.000 0.896 289 L HN 0.322 nan 8.230 nan 0.000 0.432 290 W N 0.362 121.456 121.300 -0.343 0.000 2.374 290 W HA -0.240 4.422 4.660 0.002 0.000 0.288 290 W C 1.854 178.291 176.519 -0.136 0.000 1.218 290 W CA 1.296 58.453 57.345 -0.313 0.000 1.245 290 W CB -0.127 29.057 29.460 -0.460 0.000 1.126 290 W HN 0.353 nan 8.180 nan 0.000 0.545 291 N N 0.684 119.382 118.700 -0.003 0.000 2.364 291 N HA -0.150 4.589 4.740 -0.001 0.000 0.183 291 N C 1.158 176.619 175.510 -0.081 0.000 1.022 291 N CA 1.301 54.322 53.050 -0.047 0.000 0.883 291 N CB -0.371 38.126 38.487 0.017 0.000 0.965 291 N HN 0.327 nan 8.380 nan 0.000 0.438 292 E N -0.386 119.788 120.200 -0.043 0.000 2.472 292 E HA 0.101 4.451 4.350 -0.001 0.000 0.196 292 E C 0.500 177.110 176.600 0.016 0.000 1.033 292 E CA 0.096 56.512 56.400 0.026 0.000 0.886 292 E CB 0.305 30.092 29.700 0.145 0.000 0.944 292 E HN 0.263 nan 8.360 nan 0.000 0.492 293 M N 1.861 121.356 119.600 -0.174 0.000 2.291 293 M HA 0.255 4.734 4.480 -0.001 0.000 0.324 293 M C -2.190 173.905 176.300 -0.341 0.000 1.148 293 M CA -2.535 52.604 55.300 -0.268 0.000 1.104 293 M CB -0.114 32.079 32.600 -0.677 0.000 1.483 293 M HN -0.275 nan 8.290 nan 0.000 0.467 294 P HA 0.332 nan 4.420 nan 0.000 0.284 294 P C -1.016 176.077 177.300 -0.344 0.000 1.343 294 P CA -0.180 62.790 63.100 -0.216 0.000 0.826 294 P CB 0.341 31.982 31.700 -0.098 0.000 0.956 295 V N 4.469 124.167 119.914 -0.359 0.000 2.628 295 V HA 0.293 4.412 4.120 -0.001 0.000 0.306 295 V C 0.731 176.732 176.094 -0.155 0.000 1.045 295 V CA -0.669 61.428 62.300 -0.338 0.000 0.905 295 V CB 1.849 33.391 31.823 -0.469 0.000 0.997 295 V HN 0.570 nan 8.190 nan 0.000 0.436 296 N N 3.538 122.189 118.700 -0.082 0.000 2.418 296 N HA 0.388 5.128 4.740 -0.001 0.000 0.283 296 N C 0.962 176.467 175.510 -0.008 0.000 1.267 296 N CA -0.070 52.953 53.050 -0.045 0.000 0.975 296 N CB 0.837 39.301 38.487 -0.038 0.000 1.167 296 N HN 0.604 nan 8.380 nan 0.000 0.581 297 A N -1.518 121.299 122.820 -0.006 0.000 2.125 297 A HA 0.025 4.344 4.320 -0.001 0.000 0.219 297 A C 1.916 179.516 177.584 0.026 0.000 1.156 297 A CA 1.981 54.023 52.037 0.008 0.000 0.671 297 A CB -1.264 17.737 19.000 0.001 0.000 0.794 297 A HN 0.890 nan 8.150 nan 0.000 0.459 298 K N -1.154 119.266 120.400 0.034 0.000 2.387 298 K HA 0.436 4.756 4.320 -0.001 0.000 0.198 298 K C 1.259 177.907 176.600 0.080 0.000 1.022 298 K CA 0.961 57.275 56.287 0.045 0.000 1.128 298 K CB -1.084 31.436 32.500 0.034 0.000 0.853 298 K HN 1.830 nan 8.250 nan 0.000 0.523 299 G N 1.000 109.871 108.800 0.117 0.000 2.182 299 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.248 299 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.248 299 G C 0.031 175.129 174.900 0.330 0.000 1.042 299 G CA 0.309 45.549 45.100 0.234 0.000 0.775 299 G HN 0.602 nan 8.290 nan 0.000 0.501 300 R N -1.271 119.364 120.500 0.225 0.000 2.732 300 R HA 0.685 5.024 4.340 -0.001 0.000 0.278 300 R C -0.061 176.333 176.300 0.158 0.000 0.976 300 R CA -1.127 55.109 56.100 0.227 0.000 0.963 300 R CB 1.489 31.852 30.300 0.106 0.000 1.150 300 R HN 0.190 nan 8.270 nan 0.000 0.478 301 L N 2.088 123.415 121.223 0.173 0.000 2.360 301 L HA 0.157 4.496 4.340 -0.001 0.000 0.276 301 L C -0.486 176.291 176.870 -0.155 0.000 1.121 301 L CA 0.370 55.136 54.840 -0.123 0.000 0.845 301 L CB 0.470 42.394 42.059 -0.225 0.000 1.143 301 L HN 0.383 nan 8.230 nan 0.000 0.452 302 K N 6.166 126.436 120.400 -0.217 0.000 2.183 302 K HA 0.060 4.379 4.320 -0.001 0.000 0.272 302 K C 0.228 176.685 176.600 -0.239 0.000 1.113 302 K CA -0.109 56.043 56.287 -0.225 0.000 0.949 302 K CB 0.067 32.459 32.500 -0.180 0.000 1.365 302 K HN 0.713 nan 8.250 nan 0.000 0.420 303 Y N 1.263 121.359 120.300 -0.340 0.000 2.293 303 Y HA -0.014 4.538 4.550 0.004 0.000 0.291 303 Y C -1.239 174.552 175.900 -0.183 0.000 1.137 303 Y CA -0.015 57.783 58.100 -0.503 0.000 1.202 303 Y CB -1.353 36.331 38.460 -1.293 0.000 0.990 303 Y HN 0.388 nan 8.280 nan 0.000 0.537 304 P HA -0.073 nan 4.420 nan 0.000 0.216 304 P C 0.627 177.946 177.300 0.031 0.000 1.153 304 P CA 2.193 65.269 63.100 -0.039 0.000 0.848 304 P CB 0.064 31.672 31.700 -0.153 0.000 0.787 305 D N -1.379 119.007 120.400 -0.023 0.000 2.117 305 D HA -0.181 4.459 4.640 -0.001 0.000 0.197 305 D C 1.596 177.948 176.300 0.086 0.000 0.987 305 D CA 0.909 54.914 54.000 0.009 0.000 0.829 305 D CB -1.039 39.741 40.800 -0.033 0.000 0.961 305 D HN 0.130 nan 8.370 nan 0.000 0.460 306 F N 1.189 121.128 119.950 -0.019 0.000 2.102 306 F HA -0.121 4.405 4.527 -0.002 0.000 0.298 306 F C 1.840 177.778 175.800 0.231 0.000 1.105 306 F CA 1.246 59.294 58.000 0.080 0.000 1.239 306 F CB -0.358 38.589 39.000 -0.089 0.000 0.991 306 F HN -0.095 nan 8.300 nan 0.000 0.474 307 L N -0.394 120.888 121.223 0.098 0.000 2.042 307 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 307 L C 2.833 179.769 176.870 0.110 0.000 1.076 307 L CA 1.659 56.546 54.840 0.078 0.000 0.749 307 L CB -1.038 41.165 42.059 0.240 0.000 0.893 307 L HN 0.331 nan 8.230 nan 0.000 0.432 308 S N -0.221 115.538 115.700 0.099 0.000 2.356 308 S HA -0.233 4.236 4.470 -0.001 0.000 0.223 308 S C 2.513 177.096 174.600 -0.029 0.000 1.032 308 S CA 1.673 59.909 58.200 0.060 0.000 1.005 308 S CB -0.118 63.106 63.200 0.040 0.000 0.867 308 S HN 0.422 nan 8.310 nan 0.000 0.449 309 R N 0.183 120.641 120.500 -0.070 0.000 2.070 309 R HA 0.144 4.483 4.340 -0.001 0.000 0.233 309 R C 1.087 177.126 176.300 -0.434 0.000 1.137 309 R CA 1.664 57.638 56.100 -0.211 0.000 0.945 309 R CB -1.565 28.627 30.300 -0.181 0.000 0.845 309 R HN 0.524 nan 8.270 nan 0.000 0.430 310 F N 0.000 119.675 119.950 -0.458 0.000 2.286 310 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 310 F CA 0.000 57.547 58.000 -0.755 0.000 1.383 310 F CB 0.000 38.571 39.000 -0.715 0.000 1.145 310 F HN 0.000 nan 8.300 nan 0.000 0.574