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 2wt7_1_B DATA FIRST_RESID 214 DATA SEQUENCE DQLVSMSVRE LNRHLRGFTK DEVIRLKQKR RTLKNRGYAQ SCRYKRVQQK DATA SEQUENCE HHLENEKTQL IQQVEQLKQE VSRLARERDA YKVKSEKLAN 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 214 D HA 0.000 nan 4.640 nan 0.000 0.175 214 D C 0.000 176.262 176.300 -0.064 0.000 2.045 214 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 214 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 215 Q N 0.269 120.029 119.800 -0.066 0.000 2.170 215 Q HA 0.081 4.421 4.340 0.001 0.000 0.203 215 Q C 2.030 177.968 176.000 -0.104 0.000 0.976 215 Q CA 1.509 57.260 55.803 -0.086 0.000 0.858 215 Q CB -0.337 28.345 28.738 -0.093 0.000 0.907 215 Q HN 0.430 nan 8.270 nan 0.000 0.433 216 L N -0.464 120.703 121.223 -0.093 0.000 2.201 216 L HA -0.057 4.284 4.340 0.001 0.000 0.212 216 L C 1.998 178.817 176.870 -0.087 0.000 1.105 216 L CA 1.674 56.457 54.840 -0.096 0.000 0.775 216 L CB -0.452 41.559 42.059 -0.079 0.000 0.913 216 L HN 0.301 nan 8.230 nan 0.000 0.440 217 V N -3.649 116.216 119.914 -0.081 0.000 2.500 217 V HA 0.014 4.135 4.120 0.001 0.000 0.243 217 V C 2.313 178.367 176.094 -0.066 0.000 1.039 217 V CA 1.220 63.472 62.300 -0.080 0.000 1.053 217 V CB -0.997 30.768 31.823 -0.096 0.000 0.695 217 V HN 0.545 nan 8.190 nan 0.000 0.463 218 S N -0.351 115.310 115.700 -0.065 0.000 2.489 218 S HA 0.177 4.647 4.470 0.001 0.000 0.228 218 S C 1.055 175.624 174.600 -0.051 0.000 0.995 218 S CA 0.233 58.402 58.200 -0.052 0.000 0.934 218 S CB -0.668 62.503 63.200 -0.048 0.000 0.771 218 S HN 0.559 nan 8.310 nan 0.000 0.522 219 M N 3.245 122.804 119.600 -0.070 0.000 2.238 219 M HA 0.181 4.662 4.480 0.001 0.000 0.347 219 M C 0.698 176.968 176.300 -0.050 0.000 1.173 219 M CA -0.277 54.979 55.300 -0.074 0.000 1.147 219 M CB 0.999 33.524 32.600 -0.125 0.000 1.547 219 M HN 0.492 nan 8.290 nan 0.000 0.455 220 S N 2.117 117.797 115.700 -0.033 0.000 2.600 220 S HA 0.125 4.596 4.470 0.001 0.000 0.265 220 S C 1.030 175.618 174.600 -0.021 0.000 1.325 220 S CA -1.003 57.185 58.200 -0.019 0.000 1.002 220 S CB 0.898 64.094 63.200 -0.007 0.000 0.921 220 S HN 0.558 nan 8.310 nan 0.000 0.554 221 V N 2.229 122.135 119.914 -0.014 0.000 2.324 221 V HA -0.209 3.912 4.120 0.001 0.000 0.250 221 V C 2.906 178.996 176.094 -0.007 0.000 1.060 221 V CA 2.521 64.812 62.300 -0.014 0.000 1.042 221 V CB -1.134 30.685 31.823 -0.008 0.000 0.650 221 V HN 0.959 nan 8.190 nan 0.000 0.450 222 R N 0.005 120.506 120.500 0.002 0.000 2.062 222 R HA -0.213 4.128 4.340 0.001 0.000 0.231 222 R C 2.452 178.770 176.300 0.031 0.000 1.136 222 R CA 2.058 58.166 56.100 0.013 0.000 0.948 222 R CB -0.358 29.950 30.300 0.012 0.000 0.845 222 R HN 0.666 nan 8.270 nan 0.000 0.430 223 E N 0.445 120.665 120.200 0.033 0.000 2.265 223 E HA -0.196 4.155 4.350 0.001 0.000 0.196 223 E C 1.983 178.647 176.600 0.108 0.000 0.996 223 E CA 0.687 57.133 56.400 0.078 0.000 0.832 223 E CB -0.032 29.697 29.700 0.047 0.000 0.756 223 E HN 0.405 nan 8.360 nan 0.000 0.491 224 L N 0.884 122.113 121.223 0.011 0.000 2.005 224 L HA -0.169 4.171 4.340 0.001 0.000 0.207 224 L C 1.724 178.605 176.870 0.019 0.000 1.072 224 L CA 1.440 56.256 54.840 -0.041 0.000 0.744 224 L CB -0.515 41.500 42.059 -0.074 0.000 0.895 224 L HN 0.211 nan 8.230 nan 0.000 0.433 225 N N 0.458 119.167 118.700 0.014 0.000 2.149 225 N HA -0.253 4.487 4.740 0.001 0.000 0.188 225 N C 1.776 177.316 175.510 0.049 0.000 1.019 225 N CA 1.091 54.147 53.050 0.011 0.000 0.857 225 N CB -0.527 37.964 38.487 0.007 0.000 0.997 225 N HN 0.274 nan 8.380 nan 0.000 0.426 226 R N -0.091 120.465 120.500 0.093 0.000 2.226 226 R HA -0.143 4.198 4.340 0.001 0.000 0.246 226 R C 0.621 176.901 176.300 -0.034 0.000 1.161 226 R CA 1.418 57.548 56.100 0.050 0.000 0.997 226 R CB -0.043 30.305 30.300 0.079 0.000 0.870 226 R HN 0.431 nan 8.270 nan 0.000 0.465 227 H N -2.284 116.774 119.070 -0.020 0.000 2.755 227 H HA 0.154 4.711 4.556 0.001 0.000 0.273 227 H C -0.170 175.138 175.328 -0.033 0.000 1.055 227 H CA -0.021 56.026 56.048 -0.002 0.000 1.191 227 H CB 0.779 30.522 29.762 -0.031 0.000 1.536 227 H HN -0.006 nan 8.280 nan 0.000 0.529 228 L N 0.747 121.967 121.223 -0.005 0.000 2.848 228 L HA 0.235 4.575 4.340 0.001 0.000 0.240 228 L C 1.580 178.559 176.870 0.182 0.000 1.232 228 L CA 0.456 55.193 54.840 -0.172 0.000 1.031 228 L CB -0.152 41.752 42.059 -0.258 0.000 1.338 228 L HN 0.137 nan 8.230 nan 0.000 0.509 229 R N -0.344 120.298 120.500 0.236 0.000 2.062 229 R HA 0.041 4.381 4.340 0.001 0.000 0.231 229 R C 1.552 177.966 176.300 0.189 0.000 1.136 229 R CA 1.220 57.417 56.100 0.162 0.000 0.948 229 R CB -0.314 30.038 30.300 0.088 0.000 0.845 229 R HN 0.408 nan 8.270 nan 0.000 0.430 230 G N 0.466 109.400 108.800 0.224 0.000 3.518 230 G HA2 0.173 4.134 3.960 0.001 0.000 0.273 230 G HA3 0.173 4.134 3.960 0.001 0.000 0.273 230 G C -0.311 174.576 174.900 -0.022 0.000 1.199 230 G CA -0.438 44.697 45.100 0.058 0.000 0.899 230 G HN -0.010 nan 8.290 nan 0.000 0.533 231 F N 0.363 120.319 119.950 0.010 0.000 2.399 231 F HA 0.373 4.900 4.527 0.001 0.000 0.334 231 F C 1.240 177.045 175.800 0.008 0.000 1.097 231 F CA -0.698 57.308 58.000 0.011 0.000 1.076 231 F CB 1.516 40.525 39.000 0.015 0.000 1.162 231 F HN -0.176 nan 8.300 nan 0.000 0.495 232 T N 2.209 116.848 114.554 0.141 0.000 2.734 232 T HA -0.011 4.340 4.350 0.001 0.000 0.314 232 T C 1.430 176.196 174.700 0.109 0.000 1.057 232 T CA -0.122 62.033 62.100 0.092 0.000 1.047 232 T CB 0.671 69.571 68.868 0.054 0.000 0.991 232 T HN 0.605 nan 8.240 nan 0.000 0.540 233 K N 0.551 120.992 120.400 0.068 0.000 2.076 233 K HA -0.070 4.250 4.320 0.001 0.000 0.204 233 K C 1.741 178.371 176.600 0.051 0.000 1.051 233 K CA 1.086 57.406 56.287 0.055 0.000 0.949 233 K CB -0.018 32.504 32.500 0.037 0.000 0.726 233 K HN 0.446 nan 8.250 nan 0.000 0.443 234 D N 1.098 121.527 120.400 0.047 0.000 2.178 234 D HA -0.138 4.503 4.640 0.001 0.000 0.201 234 D C 1.615 177.949 176.300 0.058 0.000 0.980 234 D CA 1.174 55.200 54.000 0.042 0.000 0.842 234 D CB 0.028 40.848 40.800 0.034 0.000 0.948 234 D HN 0.283 nan 8.370 nan 0.000 0.472 235 E N -0.067 120.187 120.200 0.089 0.000 2.072 235 E HA -0.079 4.272 4.350 0.001 0.000 0.190 235 E C 2.247 178.920 176.600 0.122 0.000 0.982 235 E CA 0.406 56.889 56.400 0.138 0.000 0.803 235 E CB 0.191 30.026 29.700 0.225 0.000 0.755 235 E HN 0.053 nan 8.360 nan 0.000 0.453 236 V N 1.373 121.345 119.914 0.097 0.000 2.295 236 V HA -0.256 3.864 4.120 0.001 0.000 0.246 236 V C 2.228 178.322 176.094 -0.000 0.000 1.049 236 V CA 1.485 63.794 62.300 0.016 0.000 1.024 236 V CB -0.351 31.483 31.823 0.017 0.000 0.648 236 V HN 0.262 nan 8.190 nan 0.000 0.447 237 I N -0.515 120.066 120.570 0.018 0.000 2.163 237 I HA -0.296 3.874 4.170 0.001 0.000 0.243 237 I C 2.774 178.896 176.117 0.008 0.000 1.085 237 I CA 1.798 63.105 61.300 0.011 0.000 1.347 237 I CB -0.364 37.646 38.000 0.016 0.000 1.044 237 I HN 0.188 nan 8.210 nan 0.000 0.408 238 R N 0.544 121.055 120.500 0.020 0.000 2.081 238 R HA -0.190 4.150 4.340 0.001 0.000 0.235 238 R C 2.385 178.689 176.300 0.007 0.000 1.131 238 R CA 1.485 57.596 56.100 0.019 0.000 0.960 238 R CB -0.251 30.070 30.300 0.035 0.000 0.856 238 R HN 0.317 nan 8.270 nan 0.000 0.436 239 L N 0.943 122.165 121.223 -0.002 0.000 2.093 239 L HA -0.137 4.203 4.340 0.001 0.000 0.208 239 L C 1.849 178.691 176.870 -0.048 0.000 1.085 239 L CA 1.609 56.429 54.840 -0.034 0.000 0.755 239 L CB -0.077 41.928 42.059 -0.090 0.000 0.904 239 L HN 0.045 nan 8.230 nan 0.000 0.435 240 K N -0.701 119.673 120.400 -0.043 0.000 2.148 240 K HA -0.164 4.157 4.320 0.001 0.000 0.204 240 K C 2.090 178.678 176.600 -0.021 0.000 1.050 240 K CA 1.405 57.671 56.287 -0.036 0.000 0.942 240 K CB -0.097 32.385 32.500 -0.029 0.000 0.724 240 K HN 0.503 nan 8.250 nan 0.000 0.446 241 Q N 0.742 120.535 119.800 -0.012 0.000 2.124 241 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 241 Q C 2.022 178.015 176.000 -0.012 0.000 0.977 241 Q CA 1.365 57.165 55.803 -0.006 0.000 0.850 241 Q CB -0.020 28.718 28.738 0.000 0.000 0.901 241 Q HN 0.035 nan 8.270 nan 0.000 0.429 242 K N 1.238 121.628 120.400 -0.017 0.000 2.057 242 K HA -0.146 4.175 4.320 0.001 0.000 0.206 242 K C 1.885 178.462 176.600 -0.038 0.000 1.050 242 K CA 1.284 57.556 56.287 -0.024 0.000 0.935 242 K CB -0.111 32.376 32.500 -0.021 0.000 0.715 242 K HN 0.010 nan 8.250 nan 0.000 0.439 243 R N -0.046 120.429 120.500 -0.043 0.000 2.091 243 R HA -0.167 4.174 4.340 0.001 0.000 0.238 243 R C 2.213 178.482 176.300 -0.052 0.000 1.136 243 R CA 1.676 57.744 56.100 -0.053 0.000 0.959 243 R CB -0.242 30.026 30.300 -0.053 0.000 0.856 243 R HN 0.054 nan 8.270 nan 0.000 0.437 244 R N 0.339 120.823 120.500 -0.027 0.000 2.070 244 R HA -0.070 4.271 4.340 0.001 0.000 0.233 244 R C 1.992 178.277 176.300 -0.025 0.000 1.137 244 R CA 2.584 58.682 56.100 -0.005 0.000 0.945 244 R CB -1.062 29.248 30.300 0.017 0.000 0.845 244 R HN 0.237 nan 8.270 nan 0.000 0.430 245 T N 1.357 115.895 114.554 -0.026 0.000 2.665 245 T HA -0.141 4.209 4.350 0.001 0.000 0.268 245 T C 1.789 176.446 174.700 -0.072 0.000 1.035 245 T CA 1.780 63.859 62.100 -0.034 0.000 1.151 245 T CB -0.265 68.589 68.868 -0.023 0.000 0.862 245 T HN 0.156 nan 8.240 nan 0.000 0.438 246 L N 0.203 121.374 121.223 -0.086 0.000 2.056 246 L HA -0.078 4.263 4.340 0.001 0.000 0.207 246 L C 2.703 179.451 176.870 -0.203 0.000 1.078 246 L CA 1.360 56.130 54.840 -0.116 0.000 0.749 246 L CB -0.404 41.597 42.059 -0.096 0.000 0.901 246 L HN 0.202 nan 8.230 nan 0.000 0.433 247 K N -0.244 120.000 120.400 -0.259 0.000 2.057 247 K HA -0.141 4.179 4.320 0.001 0.000 0.207 247 K C 1.940 177.975 176.600 -0.941 0.000 1.049 247 K CA 1.275 57.232 56.287 -0.549 0.000 0.931 247 K CB -0.194 32.072 32.500 -0.391 0.000 0.714 247 K HN 0.236 nan 8.250 nan 0.000 0.440 248 N N 1.005 119.455 118.700 -0.417 0.000 2.149 248 N HA -0.183 4.558 4.740 0.001 0.000 0.188 248 N C 1.674 177.120 175.510 -0.106 0.000 1.019 248 N CA 1.001 53.986 53.050 -0.108 0.000 0.857 248 N CB -0.199 38.318 38.487 0.051 0.000 0.997 248 N HN 0.189 nan 8.380 nan 0.000 0.426 249 R N 0.272 120.691 120.500 -0.134 0.000 2.091 249 R HA -0.105 4.236 4.340 0.001 0.000 0.238 249 R C 2.074 178.314 176.300 -0.101 0.000 1.136 249 R CA 1.758 57.804 56.100 -0.089 0.000 0.959 249 R CB -0.550 29.699 30.300 -0.085 0.000 0.856 249 R HN 0.260 nan 8.270 nan 0.000 0.437 250 G N -0.729 107.952 108.800 -0.199 0.000 2.403 250 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 250 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 250 G C 0.895 175.761 174.900 -0.056 0.000 1.154 250 G CA 0.402 45.406 45.100 -0.160 0.000 0.784 250 G HN 0.300 nan 8.290 nan 0.000 0.538 251 Y N 1.433 121.730 120.300 -0.004 0.000 2.181 251 Y HA 0.030 4.580 4.550 0.001 0.000 0.288 251 Y C 3.082 178.989 175.900 0.011 0.000 1.146 251 Y CA 0.203 58.305 58.100 0.003 0.000 1.164 251 Y CB -1.007 37.454 38.460 0.001 0.000 0.982 251 Y HN 0.260 nan 8.280 nan 0.000 0.515 252 A N -0.089 122.823 122.820 0.155 0.000 1.898 252 A HA -0.236 4.085 4.320 0.001 0.000 0.216 252 A C 2.160 179.792 177.584 0.080 0.000 1.181 252 A CA 1.699 53.795 52.037 0.099 0.000 0.620 252 A CB -0.728 18.310 19.000 0.063 0.000 0.819 252 A HN 0.525 nan 8.150 nan 0.000 0.442 253 Q N -0.274 119.562 119.800 0.059 0.000 2.084 253 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 253 Q C 2.450 178.506 176.000 0.093 0.000 0.978 253 Q CA 1.756 57.591 55.803 0.053 0.000 0.844 253 Q CB -0.176 28.566 28.738 0.007 0.000 0.898 253 Q HN 0.654 nan 8.270 nan 0.000 0.426 254 S N 0.217 115.975 115.700 0.097 0.000 2.355 254 S HA -0.194 4.277 4.470 0.001 0.000 0.222 254 S C 2.055 176.749 174.600 0.157 0.000 1.031 254 S CA 0.994 59.274 58.200 0.133 0.000 0.993 254 S CB -0.575 62.698 63.200 0.122 0.000 0.859 254 S HN 0.543 nan 8.310 nan 0.000 0.453 255 C N 2.440 121.812 119.300 0.119 0.000 2.393 255 C HA -0.107 4.354 4.460 0.001 0.000 0.276 255 C C 2.760 177.800 174.990 0.084 0.000 1.215 255 C CA 1.218 60.288 59.018 0.088 0.000 1.743 255 C CB -1.167 26.616 27.740 0.073 0.000 2.044 255 C HN 0.527 nan 8.230 nan 0.000 0.464 256 R N -1.583 118.972 120.500 0.092 0.000 2.115 256 R HA -0.086 4.255 4.340 0.001 0.000 0.230 256 R C 2.201 178.558 176.300 0.095 0.000 1.111 256 R CA 1.781 57.927 56.100 0.077 0.000 0.976 256 R CB -0.610 29.732 30.300 0.070 0.000 0.870 256 R HN 0.798 nan 8.270 nan 0.000 0.445 257 Y N 1.765 122.073 120.300 0.015 0.000 2.200 257 Y HA -0.171 4.380 4.550 0.001 0.000 0.290 257 Y C 1.714 177.622 175.900 0.013 0.000 1.137 257 Y CA 1.469 59.575 58.100 0.010 0.000 1.163 257 Y CB 0.100 38.565 38.460 0.007 0.000 0.988 257 Y HN -0.165 nan 8.280 nan 0.000 0.518 258 K N -0.096 120.325 120.400 0.034 0.000 2.103 258 K HA -0.190 4.131 4.320 0.001 0.000 0.207 258 K C 2.213 178.758 176.600 -0.093 0.000 1.048 258 K CA 1.713 57.969 56.287 -0.052 0.000 0.930 258 K CB -0.153 32.367 32.500 0.033 0.000 0.716 258 K HN 0.329 nan 8.250 nan 0.000 0.444 259 R N 0.406 120.878 120.500 -0.047 0.000 2.075 259 R HA -0.111 4.230 4.340 0.001 0.000 0.232 259 R C 2.499 178.765 176.300 -0.057 0.000 1.126 259 R CA 1.516 57.595 56.100 -0.036 0.000 0.963 259 R CB -0.527 29.769 30.300 -0.007 0.000 0.858 259 R HN 0.208 nan 8.270 nan 0.000 0.435 260 V N 0.719 120.576 119.914 -0.095 0.000 2.427 260 V HA -0.253 3.868 4.120 0.001 0.000 0.248 260 V C 2.232 178.255 176.094 -0.117 0.000 1.051 260 V CA 1.991 64.235 62.300 -0.094 0.000 1.048 260 V CB -0.631 31.131 31.823 -0.101 0.000 0.666 260 V HN 0.433 nan 8.190 nan 0.000 0.456 261 Q N -0.276 119.377 119.800 -0.244 0.000 2.230 261 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 261 Q C 2.186 178.174 176.000 -0.021 0.000 0.963 261 Q CA 1.812 57.502 55.803 -0.187 0.000 0.866 261 Q CB -0.445 28.070 28.738 -0.372 0.000 0.931 261 Q HN 0.720 nan 8.270 nan 0.000 0.452 262 Q N 0.983 120.764 119.800 -0.032 0.000 2.083 262 Q HA -0.098 4.242 4.340 0.001 0.000 0.198 262 Q C 1.990 178.033 176.000 0.071 0.000 0.969 262 Q CA 1.468 57.285 55.803 0.025 0.000 0.838 262 Q CB 0.019 28.754 28.738 -0.005 0.000 0.900 262 Q HN 0.344 nan 8.270 nan 0.000 0.436 263 K N -0.114 120.311 120.400 0.042 0.000 2.044 263 K HA -0.295 4.025 4.320 0.001 0.000 0.210 263 K C 2.009 178.651 176.600 0.070 0.000 1.049 263 K CA 1.869 58.184 56.287 0.046 0.000 0.927 263 K CB -0.170 32.350 32.500 0.034 0.000 0.713 263 K HN 0.243 nan 8.250 nan 0.000 0.443 264 H N -0.776 118.292 119.070 -0.004 0.000 2.353 264 H HA -0.152 4.405 4.556 0.001 0.000 0.300 264 H C 2.026 177.366 175.328 0.020 0.000 1.090 264 H CA 2.353 58.400 56.048 -0.002 0.000 1.327 264 H CB -0.165 29.588 29.762 -0.015 0.000 1.383 264 H HN 0.428 nan 8.280 nan 0.000 0.508 265 H N -0.447 118.617 119.070 -0.010 0.000 2.387 265 H HA -0.055 4.502 4.556 0.001 0.000 0.299 265 H C 2.156 177.437 175.328 -0.078 0.000 1.090 265 H CA 1.787 57.803 56.048 -0.054 0.000 1.332 265 H CB -0.213 29.543 29.762 -0.011 0.000 1.386 265 H HN 0.358 nan 8.280 nan 0.000 0.516 266 L N 0.013 121.202 121.223 -0.057 0.000 2.044 266 L HA -0.107 4.233 4.340 0.001 0.000 0.205 266 L C 2.438 179.223 176.870 -0.142 0.000 1.075 266 L CA 1.513 56.294 54.840 -0.099 0.000 0.747 266 L CB -0.365 41.691 42.059 -0.004 0.000 0.903 266 L HN 0.421 nan 8.230 nan 0.000 0.435 267 E N -0.029 120.093 120.200 -0.129 0.000 2.118 267 E HA -0.229 4.122 4.350 0.001 0.000 0.195 267 E C 1.866 178.350 176.600 -0.194 0.000 0.992 267 E CA 1.227 57.544 56.400 -0.138 0.000 0.804 267 E CB -0.026 29.602 29.700 -0.120 0.000 0.741 267 E HN 0.442 nan 8.360 nan 0.000 0.458 268 N N 0.688 119.215 118.700 -0.288 0.000 2.135 268 N HA -0.160 4.581 4.740 0.001 0.000 0.186 268 N C 1.675 177.050 175.510 -0.225 0.000 1.027 268 N CA 0.915 53.796 53.050 -0.281 0.000 0.849 268 N CB -0.270 38.013 38.487 -0.341 0.000 1.002 268 N HN 0.236 nan 8.380 nan 0.000 0.425 269 E N 1.242 121.269 120.200 -0.288 0.000 2.097 269 E HA -0.249 4.101 4.350 0.001 0.000 0.196 269 E C 1.872 178.386 176.600 -0.143 0.000 1.000 269 E CA 1.334 57.592 56.400 -0.238 0.000 0.804 269 E CB 0.042 29.559 29.700 -0.304 0.000 0.740 269 E HN 0.307 nan 8.360 nan 0.000 0.454 270 K N -0.242 120.081 120.400 -0.128 0.000 2.002 270 K HA -0.137 4.183 4.320 0.001 0.000 0.209 270 K C 2.140 178.696 176.600 -0.075 0.000 1.048 270 K CA 1.964 58.200 56.287 -0.086 0.000 0.930 270 K CB -0.344 32.112 32.500 -0.074 0.000 0.714 270 K HN 0.044 nan 8.250 nan 0.000 0.438 271 T N 1.329 115.832 114.554 -0.085 0.000 2.653 271 T HA -0.284 4.067 4.350 0.001 0.000 0.268 271 T C 1.880 176.544 174.700 -0.060 0.000 1.035 271 T CA 2.113 64.171 62.100 -0.069 0.000 1.154 271 T CB -0.293 68.527 68.868 -0.080 0.000 0.862 271 T HN 0.505 nan 8.240 nan 0.000 0.441 272 Q N 0.215 119.972 119.800 -0.072 0.000 2.046 272 Q HA -0.036 4.305 4.340 0.001 0.000 0.200 272 Q C 2.379 178.351 176.000 -0.047 0.000 0.975 272 Q CA 1.170 56.939 55.803 -0.058 0.000 0.836 272 Q CB -0.336 28.361 28.738 -0.067 0.000 0.896 272 Q HN 0.487 nan 8.270 nan 0.000 0.428 273 L N 0.507 121.699 121.223 -0.052 0.000 2.042 273 L HA -0.224 4.117 4.340 0.001 0.000 0.210 273 L C 2.462 179.313 176.870 -0.032 0.000 1.076 273 L CA 1.124 55.941 54.840 -0.039 0.000 0.749 273 L CB -0.324 41.711 42.059 -0.041 0.000 0.893 273 L HN 0.356 nan 8.230 nan 0.000 0.432 274 I N -0.824 119.726 120.570 -0.034 0.000 2.361 274 I HA -0.324 3.846 4.170 0.001 0.000 0.251 274 I C 2.661 178.764 176.117 -0.023 0.000 1.133 274 I CA 1.192 62.476 61.300 -0.027 0.000 1.413 274 I CB -0.127 37.856 38.000 -0.028 0.000 1.073 274 I HN 0.385 nan 8.210 nan 0.000 0.424 275 Q N 0.486 120.271 119.800 -0.025 0.000 2.046 275 Q HA -0.244 4.096 4.340 0.001 0.000 0.200 275 Q C 2.230 178.219 176.000 -0.018 0.000 0.975 275 Q CA 1.499 57.290 55.803 -0.021 0.000 0.836 275 Q CB 0.080 28.804 28.738 -0.023 0.000 0.896 275 Q HN 0.513 nan 8.270 nan 0.000 0.428 276 Q N -0.743 119.045 119.800 -0.019 0.000 2.079 276 Q HA -0.119 4.222 4.340 0.001 0.000 0.200 276 Q C 2.167 178.159 176.000 -0.013 0.000 0.974 276 Q CA 1.465 57.259 55.803 -0.016 0.000 0.840 276 Q CB 0.100 28.827 28.738 -0.017 0.000 0.898 276 Q HN 0.233 nan 8.270 nan 0.000 0.430 277 V N 0.949 120.854 119.914 -0.015 0.000 2.407 277 V HA -0.246 3.875 4.120 0.001 0.000 0.248 277 V C 2.102 178.190 176.094 -0.010 0.000 1.055 277 V CA 1.941 64.233 62.300 -0.012 0.000 1.049 277 V CB -0.320 31.495 31.823 -0.014 0.000 0.662 277 V HN 0.310 nan 8.190 nan 0.000 0.455 278 E N -0.163 120.030 120.200 -0.011 0.000 2.150 278 E HA -0.189 4.162 4.350 0.001 0.000 0.193 278 E C 2.231 178.825 176.600 -0.008 0.000 0.985 278 E CA 1.234 57.628 56.400 -0.010 0.000 0.814 278 E CB -0.158 29.536 29.700 -0.011 0.000 0.752 278 E HN 0.622 nan 8.360 nan 0.000 0.466 279 Q N -0.717 119.078 119.800 -0.009 0.000 2.311 279 Q HA 0.055 4.396 4.340 0.001 0.000 0.203 279 Q C 1.944 177.941 176.000 -0.006 0.000 0.954 279 Q CA 0.462 56.261 55.803 -0.007 0.000 0.885 279 Q CB 0.189 28.922 28.738 -0.007 0.000 0.963 279 Q HN 0.321 nan 8.270 nan 0.000 0.471 280 L N -0.006 121.214 121.223 -0.006 0.000 2.179 280 L HA -0.103 4.238 4.340 0.001 0.000 0.208 280 L C 2.043 178.911 176.870 -0.004 0.000 1.096 280 L CA 0.879 55.716 54.840 -0.004 0.000 0.779 280 L CB -0.069 41.987 42.059 -0.005 0.000 0.922 280 L HN 0.067 nan 8.230 nan 0.000 0.443 281 K N -0.280 120.117 120.400 -0.005 0.000 2.217 281 K HA -0.135 4.185 4.320 0.001 0.000 0.202 281 K C 2.072 178.669 176.600 -0.004 0.000 1.051 281 K CA 0.970 57.254 56.287 -0.005 0.000 0.952 281 K CB 0.068 32.565 32.500 -0.006 0.000 0.736 281 K HN 0.381 nan 8.250 nan 0.000 0.453 282 Q N 0.249 120.046 119.800 -0.005 0.000 2.187 282 Q HA -0.140 4.201 4.340 0.001 0.000 0.199 282 Q C 1.921 177.918 176.000 -0.004 0.000 0.957 282 Q CA 0.978 56.778 55.803 -0.005 0.000 0.857 282 Q CB 0.158 28.892 28.738 -0.006 0.000 0.929 282 Q HN 0.327 nan 8.270 nan 0.000 0.453 283 E N 0.364 120.563 120.200 -0.003 0.000 2.072 283 E HA -0.155 4.196 4.350 0.001 0.000 0.191 283 E C 1.933 178.533 176.600 0.001 0.000 0.985 283 E CA 0.858 57.258 56.400 -0.001 0.000 0.801 283 E CB 0.206 29.907 29.700 0.000 0.000 0.750 283 E HN 0.090 nan 8.360 nan 0.000 0.452 284 V N 1.191 121.105 119.914 0.000 0.000 2.343 284 V HA -0.291 3.830 4.120 0.001 0.000 0.247 284 V C 2.582 178.677 176.094 0.001 0.000 1.051 284 V CA 2.044 64.345 62.300 0.002 0.000 1.036 284 V CB -0.533 31.291 31.823 0.001 0.000 0.654 284 V HN 0.480 nan 8.190 nan 0.000 0.451 285 S N 0.153 115.852 115.700 -0.002 0.000 2.355 285 S HA -0.258 4.213 4.470 0.001 0.000 0.222 285 S C 2.111 176.707 174.600 -0.007 0.000 1.031 285 S CA 1.444 59.641 58.200 -0.005 0.000 0.993 285 S CB -0.579 62.617 63.200 -0.006 0.000 0.859 285 S HN 0.513 nan 8.310 nan 0.000 0.453 286 R N 0.901 121.396 120.500 -0.007 0.000 2.094 286 R HA -0.054 4.287 4.340 0.001 0.000 0.239 286 R C 2.430 178.725 176.300 -0.009 0.000 1.137 286 R CA 1.958 58.052 56.100 -0.010 0.000 0.943 286 R CB -0.654 29.642 30.300 -0.007 0.000 0.850 286 R HN 0.496 nan 8.270 nan 0.000 0.433 287 L N -0.293 120.930 121.223 0.001 0.000 2.141 287 L HA -0.105 4.236 4.340 0.001 0.000 0.209 287 L C 2.570 179.448 176.870 0.013 0.000 1.094 287 L CA 1.098 55.945 54.840 0.011 0.000 0.763 287 L CB -0.355 41.714 42.059 0.017 0.000 0.908 287 L HN 0.314 nan 8.230 nan 0.000 0.437 288 A N -0.326 122.498 122.820 0.007 0.000 2.014 288 A HA -0.133 4.187 4.320 0.001 0.000 0.218 288 A C 2.345 179.928 177.584 -0.002 0.000 1.163 288 A CA 0.914 52.956 52.037 0.008 0.000 0.652 288 A CB -0.296 18.707 19.000 0.005 0.000 0.808 288 A HN 0.282 nan 8.150 nan 0.000 0.449 289 R N -0.209 120.282 120.500 -0.015 0.000 2.062 289 R HA -0.107 4.233 4.340 0.001 0.000 0.231 289 R C 2.116 178.381 176.300 -0.060 0.000 1.136 289 R CA 1.622 57.702 56.100 -0.032 0.000 0.948 289 R CB -0.354 29.925 30.300 -0.035 0.000 0.845 289 R HN 0.660 nan 8.270 nan 0.000 0.430 290 E N 0.198 120.358 120.200 -0.068 0.000 2.086 290 E HA -0.277 4.074 4.350 0.001 0.000 0.200 290 E C 2.106 178.638 176.600 -0.112 0.000 1.012 290 E CA 1.258 57.578 56.400 -0.132 0.000 0.812 290 E CB -0.195 29.463 29.700 -0.069 0.000 0.743 290 E HN 0.229 nan 8.360 nan 0.000 0.453 291 R N 0.897 121.415 120.500 0.030 0.000 2.096 291 R HA -0.174 4.167 4.340 0.001 0.000 0.235 291 R C 1.256 177.607 176.300 0.084 0.000 1.127 291 R CA 1.707 57.883 56.100 0.126 0.000 0.968 291 R CB 0.018 30.373 30.300 0.092 0.000 0.861 291 R HN 0.099 nan 8.270 nan 0.000 0.440 292 D N 0.127 120.537 120.400 0.017 0.000 2.234 292 D HA -0.024 4.616 4.640 0.001 0.000 0.205 292 D C 1.563 177.853 176.300 -0.017 0.000 0.962 292 D CA 1.113 55.118 54.000 0.008 0.000 0.855 292 D CB 0.056 40.854 40.800 -0.003 0.000 0.951 292 D HN 0.368 nan 8.370 nan 0.000 0.500 293 A N -0.166 122.602 122.820 -0.087 0.000 2.014 293 A HA -0.155 4.166 4.320 0.001 0.000 0.218 293 A C 1.655 179.166 177.584 -0.122 0.000 1.163 293 A CA 0.824 52.777 52.037 -0.140 0.000 0.652 293 A CB -0.627 18.232 19.000 -0.236 0.000 0.808 293 A HN 0.184 nan 8.150 nan 0.000 0.449 294 Y N 0.261 120.561 120.300 -0.001 0.000 2.337 294 Y HA -0.017 4.534 4.550 0.001 0.000 0.293 294 Y C 2.274 178.174 175.900 -0.001 0.000 1.123 294 Y CA 1.178 59.277 58.100 -0.001 0.000 1.201 294 Y CB -0.139 38.320 38.460 -0.001 0.000 1.011 294 Y HN 0.249 nan 8.280 nan 0.000 0.545 295 K N -0.129 120.357 120.400 0.143 0.000 2.103 295 K HA -0.101 4.220 4.320 0.001 0.000 0.204 295 K C 2.064 178.696 176.600 0.054 0.000 1.052 295 K CA 1.598 57.934 56.287 0.083 0.000 0.945 295 K CB -0.406 32.128 32.500 0.057 0.000 0.722 295 K HN 0.322 nan 8.250 nan 0.000 0.443 296 V N 0.777 120.714 119.914 0.038 0.000 2.453 296 V HA -0.205 3.916 4.120 0.001 0.000 0.247 296 V C 2.035 178.146 176.094 0.029 0.000 1.048 296 V CA 1.736 64.050 62.300 0.023 0.000 1.049 296 V CB -0.684 31.143 31.823 0.006 0.000 0.672 296 V HN 0.289 nan 8.190 nan 0.000 0.457 297 K N 2.204 122.631 120.400 0.044 0.000 2.432 297 K HA 0.019 4.339 4.320 0.001 0.000 0.196 297 K C 2.030 178.660 176.600 0.051 0.000 1.038 297 K CA 1.352 57.668 56.287 0.048 0.000 0.986 297 K CB -0.308 32.228 32.500 0.061 0.000 0.782 297 K HN 0.624 nan 8.250 nan 0.000 0.485 298 S N 0.343 116.077 115.700 0.056 0.000 2.486 298 S HA 0.046 4.517 4.470 0.001 0.000 0.220 298 S C 1.448 176.064 174.600 0.026 0.000 1.011 298 S CA -0.080 58.144 58.200 0.039 0.000 0.921 298 S CB 0.126 63.350 63.200 0.040 0.000 0.785 298 S HN 0.214 nan 8.310 nan 0.000 0.517 299 E N 1.841 122.056 120.200 0.026 0.000 2.230 299 E HA 0.062 4.413 4.350 0.001 0.000 0.192 299 E C 1.807 178.416 176.600 0.015 0.000 0.987 299 E CA 0.561 56.972 56.400 0.018 0.000 0.841 299 E CB -0.257 29.453 29.700 0.016 0.000 0.783 299 E HN 0.672 nan 8.360 nan 0.000 0.481 300 K N 0.871 121.281 120.400 0.017 0.000 2.217 300 K HA 0.007 4.327 4.320 0.001 0.000 0.202 300 K C 1.990 178.598 176.600 0.013 0.000 1.051 300 K CA 0.378 56.673 56.287 0.013 0.000 0.952 300 K CB 0.130 32.638 32.500 0.014 0.000 0.736 300 K HN 0.099 nan 8.250 nan 0.000 0.453 301 L N 0.406 121.638 121.223 0.015 0.000 2.131 301 L HA -0.016 4.325 4.340 0.001 0.000 0.206 301 L C 2.410 179.285 176.870 0.009 0.000 1.087 301 L CA 0.835 55.682 54.840 0.012 0.000 0.767 301 L CB -0.389 41.678 42.059 0.014 0.000 0.917 301 L HN 0.192 nan 8.230 nan 0.000 0.441 302 A N -0.369 122.457 122.820 0.009 0.000 2.172 302 A HA -0.077 4.243 4.320 0.001 0.000 0.216 302 A C 0.999 178.587 177.584 0.006 0.000 1.154 302 A CA 0.822 52.864 52.037 0.007 0.000 0.701 302 A CB -0.480 18.524 19.000 0.007 0.000 0.789 302 A HN 0.371 nan 8.150 nan 0.000 0.465 303 N N 0.000 118.704 118.700 0.007 0.000 1.763 303 N HA 0.000 4.741 4.740 0.001 0.000 0.220 303 N CA 0.000 53.053 53.050 0.006 0.000 0.885 303 N CB 0.000 38.490 38.487 0.006 0.000 1.341 303 N HN 0.000 nan 8.380 nan 0.000 0.667