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 3mn2_1_A DATA FIRST_RESID 218 DATA SEQUENCE SNAVRQVEEY IEANWXRPIT IEKLTALTGI SSRGIFKAFQ RSRGYSPXAF DATA SEQUENCE AKRVRLQHAH NLLSDGATPT TVTAAALSCG FSNLGHFARD YRDXFGEKPS DATA SEQUENCE ETLQRARP 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 218 S HA 0.000 nan 4.470 nan 0.000 0.327 218 S C 0.000 174.527 174.600 -0.121 0.000 1.055 218 S CA 0.000 58.121 58.200 -0.131 0.000 1.107 218 S CB 0.000 63.103 63.200 -0.162 0.000 0.593 219 N N 2.310 120.962 118.700 -0.080 0.000 2.106 219 N HA -0.102 4.637 4.740 -0.003 0.000 0.188 219 N C 1.857 177.332 175.510 -0.057 0.000 1.029 219 N CA 1.640 54.655 53.050 -0.058 0.000 0.848 219 N CB -0.339 38.126 38.487 -0.037 0.000 1.007 219 N HN 0.705 nan 8.380 nan 0.000 0.423 220 A N 0.932 123.720 122.820 -0.054 0.000 1.908 220 A HA -0.108 4.211 4.320 -0.003 0.000 0.218 220 A C 2.533 180.090 177.584 -0.045 0.000 1.181 220 A CA 1.481 53.502 52.037 -0.027 0.000 0.627 220 A CB -0.846 18.149 19.000 -0.009 0.000 0.818 220 A HN 0.193 nan 8.150 nan 0.000 0.445 221 V N -0.134 119.664 119.914 -0.193 0.000 2.295 221 V HA -0.277 3.841 4.120 -0.003 0.000 0.246 221 V C 2.642 178.574 176.094 -0.271 0.000 1.049 221 V CA 2.364 64.377 62.300 -0.478 0.000 1.024 221 V CB -0.803 30.577 31.823 -0.739 0.000 0.648 221 V HN 0.678 nan 8.190 nan 0.000 0.447 222 R N -0.362 120.034 120.500 -0.173 0.000 2.091 222 R HA -0.221 4.118 4.340 -0.003 0.000 0.238 222 R C 2.419 178.721 176.300 0.003 0.000 1.136 222 R CA 1.950 58.000 56.100 -0.083 0.000 0.959 222 R CB -0.207 30.059 30.300 -0.056 0.000 0.856 222 R HN 0.621 nan 8.270 nan 0.000 0.437 223 Q N -0.519 119.295 119.800 0.022 0.000 2.050 223 Q HA -0.132 4.206 4.340 -0.003 0.000 0.202 223 Q C 2.189 178.276 176.000 0.144 0.000 0.980 223 Q CA 1.753 57.601 55.803 0.076 0.000 0.840 223 Q CB 0.040 28.808 28.738 0.049 0.000 0.898 223 Q HN 0.218 nan 8.270 nan 0.000 0.424 224 V N 1.328 121.336 119.914 0.157 0.000 2.307 224 V HA -0.245 3.874 4.120 -0.003 0.000 0.245 224 V C 1.965 178.243 176.094 0.308 0.000 1.045 224 V CA 1.871 64.323 62.300 0.253 0.000 1.024 224 V CB -0.480 31.570 31.823 0.380 0.000 0.651 224 V HN 0.352 nan 8.190 nan 0.000 0.449 225 E N -0.180 120.131 120.200 0.186 0.000 2.110 225 E HA -0.238 4.110 4.350 -0.003 0.000 0.193 225 E C 2.233 179.007 176.600 0.290 0.000 0.988 225 E CA 1.405 57.834 56.400 0.047 0.000 0.804 225 E CB -0.100 29.382 29.700 -0.364 0.000 0.745 225 E HN 0.690 nan 8.360 nan 0.000 0.458 226 E N -0.074 120.258 120.200 0.220 0.000 2.107 226 E HA -0.181 4.167 4.350 -0.003 0.000 0.191 226 E C 1.800 178.558 176.600 0.263 0.000 0.982 226 E CA 0.671 57.206 56.400 0.224 0.000 0.809 226 E CB -0.123 29.670 29.700 0.155 0.000 0.756 226 E HN 0.298 nan 8.360 nan 0.000 0.459 227 Y N 1.311 121.711 120.300 0.168 0.000 2.181 227 Y HA -0.207 4.342 4.550 -0.001 0.000 0.288 227 Y C 1.946 177.968 175.900 0.203 0.000 1.146 227 Y CA 1.463 59.657 58.100 0.156 0.000 1.164 227 Y CB -0.013 38.522 38.460 0.124 0.000 0.982 227 Y HN -0.059 nan 8.280 nan 0.000 0.515 228 I N 0.056 120.891 120.570 0.441 0.000 2.226 228 I HA -0.256 3.913 4.170 -0.003 0.000 0.245 228 I C 2.212 178.544 176.117 0.359 0.000 1.100 228 I CA 1.308 62.853 61.300 0.409 0.000 1.374 228 I CB -0.399 37.942 38.000 0.569 0.000 1.057 228 I HN 0.264 nan 8.210 nan 0.000 0.413 229 E N 0.955 121.386 120.200 0.386 0.000 2.153 229 E HA -0.180 4.168 4.350 -0.003 0.000 0.194 229 E C 2.276 179.085 176.600 0.350 0.000 0.988 229 E CA 1.442 58.050 56.400 0.346 0.000 0.811 229 E CB -0.110 29.773 29.700 0.305 0.000 0.746 229 E HN 0.518 nan 8.360 nan 0.000 0.466 230 A N 1.036 123.970 122.820 0.190 0.000 2.021 230 A HA -0.026 4.292 4.320 -0.003 0.000 0.216 230 A C 1.507 179.061 177.584 -0.050 0.000 1.163 230 A CA 0.666 52.749 52.037 0.077 0.000 0.676 230 A CB 0.116 19.107 19.000 -0.015 0.000 0.818 230 A HN 0.080 nan 8.150 nan 0.000 0.453 231 N N -0.113 118.508 118.700 -0.132 0.000 2.241 231 N HA 0.075 4.813 4.740 -0.003 0.000 0.238 231 N C 0.174 175.546 175.510 -0.230 0.000 1.244 231 N CA -0.352 52.518 53.050 -0.300 0.000 0.880 231 N CB 0.194 38.352 38.487 -0.550 0.000 1.179 231 N HN 0.776 nan 8.380 nan 0.000 0.513 235 P HA 0.109 nan 4.420 nan 0.000 0.262 235 P C -0.856 176.472 177.300 0.046 0.000 1.182 235 P CA 0.434 63.531 63.100 -0.006 0.000 0.761 235 P CB 0.332 32.027 31.700 -0.007 0.000 0.795 236 I N 2.749 123.366 120.570 0.078 0.000 2.382 236 I HA 0.274 4.442 4.170 -0.003 0.000 0.286 236 I C 0.649 176.827 176.117 0.102 0.000 1.002 236 I CA -0.464 60.927 61.300 0.152 0.000 1.135 236 I CB 1.734 39.862 38.000 0.214 0.000 1.288 236 I HN 0.303 nan 8.210 nan 0.000 0.448 237 T N 3.261 117.864 114.554 0.081 0.000 2.918 237 T HA 0.416 4.765 4.350 -0.003 0.000 0.286 237 T C 1.230 175.941 174.700 0.020 0.000 1.026 237 T CA -0.811 61.315 62.100 0.044 0.000 1.031 237 T CB 1.819 70.703 68.868 0.027 0.000 1.046 237 T HN 0.265 nan 8.240 nan 0.000 0.479 238 I N 1.029 121.615 120.570 0.027 0.000 2.335 238 I HA -0.090 4.078 4.170 -0.003 0.000 0.251 238 I C 2.244 178.333 176.117 -0.047 0.000 1.129 238 I CA 1.324 62.624 61.300 0.000 0.000 1.402 238 I CB -1.463 36.555 38.000 0.030 0.000 1.069 238 I HN 0.756 nan 8.210 nan 0.000 0.424 239 E N 0.946 121.127 120.200 -0.032 0.000 2.072 239 E HA -0.150 4.199 4.350 -0.003 0.000 0.191 239 E C 2.184 178.745 176.600 -0.066 0.000 0.985 239 E CA 0.988 57.362 56.400 -0.044 0.000 0.801 239 E CB -0.142 29.544 29.700 -0.024 0.000 0.750 239 E HN 0.405 nan 8.360 nan 0.000 0.452 240 K N 0.215 120.574 120.400 -0.069 0.000 2.097 240 K HA -0.068 4.251 4.320 -0.003 0.000 0.206 240 K C 2.047 178.512 176.600 -0.225 0.000 1.049 240 K CA 0.877 57.092 56.287 -0.120 0.000 0.933 240 K CB -0.114 32.335 32.500 -0.084 0.000 0.717 240 K HN 0.133 nan 8.250 nan 0.000 0.442 241 L N 0.788 121.887 121.223 -0.206 0.000 2.093 241 L HA -0.141 4.198 4.340 -0.003 0.000 0.208 241 L C 2.672 179.454 176.870 -0.147 0.000 1.085 241 L CA 1.486 56.198 54.840 -0.213 0.000 0.755 241 L CB -0.988 40.996 42.059 -0.125 0.000 0.904 241 L HN 0.358 nan 8.230 nan 0.000 0.435 242 T N -2.760 111.721 114.554 -0.121 0.000 2.904 242 T HA -0.024 4.325 4.350 -0.003 0.000 0.267 242 T C 1.933 176.582 174.700 -0.085 0.000 1.059 242 T CA 0.801 62.840 62.100 -0.102 0.000 1.137 242 T CB -0.193 68.615 68.868 -0.100 0.000 0.879 242 T HN 0.280 nan 8.240 nan 0.000 0.467 243 A N 1.351 124.118 122.820 -0.088 0.000 1.929 243 A HA 0.230 4.548 4.320 -0.003 0.000 0.216 243 A C 2.266 179.807 177.584 -0.071 0.000 1.176 243 A CA 1.207 53.203 52.037 -0.068 0.000 0.628 243 A CB -0.816 18.148 19.000 -0.060 0.000 0.816 243 A HN 0.453 nan 8.150 nan 0.000 0.444 244 L N 0.394 121.551 121.223 -0.110 0.000 2.017 244 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 244 L C 2.583 179.418 176.870 -0.058 0.000 1.073 244 L CA 2.936 57.715 54.840 -0.102 0.000 0.745 244 L CB -0.593 41.343 42.059 -0.204 0.000 0.894 244 L HN 0.524 nan 8.230 nan 0.000 0.432 245 T N -4.373 110.144 114.554 -0.061 0.000 3.037 245 T HA 0.282 4.630 4.350 -0.003 0.000 0.251 245 T C 1.420 176.099 174.700 -0.035 0.000 1.079 245 T CA 0.301 62.379 62.100 -0.037 0.000 1.067 245 T CB -0.201 68.649 68.868 -0.030 0.000 0.948 245 T HN 0.630 nan 8.240 nan 0.000 0.496 246 G N 1.527 110.302 108.800 -0.042 0.000 2.198 246 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.260 246 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.260 246 G C -0.096 174.779 174.900 -0.041 0.000 1.025 246 G CA 0.410 45.487 45.100 -0.038 0.000 0.769 246 G HN 0.686 nan 8.290 nan 0.000 0.507 247 I N 0.784 121.323 120.570 -0.052 0.000 2.582 247 I HA 0.399 4.567 4.170 -0.003 0.000 0.292 247 I C 0.951 177.015 176.117 -0.089 0.000 1.066 247 I CA -0.624 60.641 61.300 -0.059 0.000 1.053 247 I CB 2.064 40.034 38.000 -0.049 0.000 1.241 247 I HN 0.305 nan 8.210 nan 0.000 0.421 248 S N 3.016 118.660 115.700 -0.093 0.000 2.580 248 S HA 0.008 4.476 4.470 -0.003 0.000 0.266 248 S C 1.396 175.864 174.600 -0.219 0.000 1.354 248 S CA 0.094 58.219 58.200 -0.125 0.000 1.008 248 S CB 1.166 64.308 63.200 -0.097 0.000 0.898 248 S HN 0.817 nan 8.310 nan 0.000 0.555 249 S N 1.442 116.962 115.700 -0.300 0.000 2.370 249 S HA -0.251 4.218 4.470 -0.003 0.000 0.226 249 S C 1.922 176.017 174.600 -0.841 0.000 1.033 249 S CA 1.177 58.993 58.200 -0.640 0.000 1.011 249 S CB -0.711 62.162 63.200 -0.545 0.000 0.852 249 S HN 0.834 nan 8.310 nan 0.000 0.457 250 R N 1.316 121.594 120.500 -0.370 0.000 2.081 250 R HA -0.004 4.334 4.340 -0.003 0.000 0.235 250 R C 2.556 178.803 176.300 -0.089 0.000 1.131 250 R CA 1.416 57.431 56.100 -0.143 0.000 0.960 250 R CB -1.072 29.216 30.300 -0.020 0.000 0.856 250 R HN 0.558 nan 8.270 nan 0.000 0.436 251 G N 0.890 109.625 108.800 -0.107 0.000 2.418 251 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.217 251 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.217 251 G C 1.442 176.329 174.900 -0.022 0.000 1.158 251 G CA 0.885 45.956 45.100 -0.049 0.000 0.771 251 G HN 0.269 nan 8.290 nan 0.000 0.545 252 I N 0.030 120.542 120.570 -0.096 0.000 2.179 252 I HA -0.117 4.051 4.170 -0.003 0.000 0.242 252 I C 2.474 178.738 176.117 0.245 0.000 1.088 252 I CA 0.806 62.123 61.300 0.029 0.000 1.357 252 I CB -0.327 37.616 38.000 -0.095 0.000 1.051 252 I HN 0.021 nan 8.210 nan 0.000 0.409 253 F N 1.536 121.546 119.950 0.100 0.000 2.095 253 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 253 F C 2.498 178.367 175.800 0.116 0.000 1.104 253 F CA 1.247 59.301 58.000 0.090 0.000 1.232 253 F CB -1.200 37.821 39.000 0.035 0.000 0.987 253 F HN -0.012 nan 8.300 nan 0.000 0.475 254 K N -0.031 120.523 120.400 0.256 0.000 2.057 254 K HA -0.088 4.231 4.320 -0.003 0.000 0.207 254 K C 2.333 178.999 176.600 0.110 0.000 1.049 254 K CA 1.152 57.528 56.287 0.149 0.000 0.931 254 K CB -0.484 32.069 32.500 0.088 0.000 0.714 254 K HN 0.196 nan 8.250 nan 0.000 0.440 255 A N 0.926 123.809 122.820 0.105 0.000 1.883 255 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 255 A C 1.974 179.542 177.584 -0.028 0.000 1.186 255 A CA 1.349 53.397 52.037 0.018 0.000 0.624 255 A CB -0.767 18.230 19.000 -0.005 0.000 0.822 255 A HN 0.201 nan 8.150 nan 0.000 0.444 256 F N 0.519 120.461 119.950 -0.014 0.000 2.102 256 F HA -0.258 4.267 4.527 -0.003 0.000 0.298 256 F C 2.900 178.632 175.800 -0.114 0.000 1.105 256 F CA 2.039 59.995 58.000 -0.074 0.000 1.239 256 F CB -0.434 38.570 39.000 0.007 0.000 0.991 256 F HN 0.512 nan 8.300 nan 0.000 0.474 257 Q N 0.362 120.247 119.800 0.142 0.000 2.096 257 Q HA -0.226 4.113 4.340 -0.003 0.000 0.204 257 Q C 2.097 178.090 176.000 -0.012 0.000 0.982 257 Q CA 1.792 57.626 55.803 0.052 0.000 0.850 257 Q CB -0.566 28.212 28.738 0.068 0.000 0.901 257 Q HN 0.344 nan 8.270 nan 0.000 0.422 258 R N 0.206 120.694 120.500 -0.020 0.000 2.075 258 R HA -0.022 4.316 4.340 -0.003 0.000 0.232 258 R C 2.469 178.716 176.300 -0.089 0.000 1.126 258 R CA 1.503 57.576 56.100 -0.045 0.000 0.963 258 R CB -0.160 30.117 30.300 -0.039 0.000 0.858 258 R HN 0.323 nan 8.270 nan 0.000 0.435 259 S N -0.639 114.973 115.700 -0.146 0.000 2.483 259 S HA 0.111 4.579 4.470 -0.003 0.000 0.221 259 S C 1.581 176.030 174.600 -0.251 0.000 1.030 259 S CA 0.188 58.269 58.200 -0.198 0.000 0.925 259 S CB 0.326 63.367 63.200 -0.266 0.000 0.795 259 S HN 0.122 nan 8.310 nan 0.000 0.511 260 R N -0.578 119.725 120.500 -0.329 0.000 2.320 260 R HA 0.358 4.696 4.340 -0.003 0.000 0.193 260 R C 1.595 177.662 176.300 -0.389 0.000 0.885 260 R CA 0.985 56.773 56.100 -0.520 0.000 1.085 260 R CB -0.715 28.924 30.300 -1.101 0.000 1.253 260 R HN 0.435 nan 8.270 nan 0.000 0.636 261 G N 1.126 109.782 108.800 -0.239 0.000 2.157 261 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.239 261 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.239 261 G C -0.130 174.805 174.900 0.059 0.000 0.982 261 G CA 0.726 45.791 45.100 -0.059 0.000 0.650 261 G HN 0.419 nan 8.290 nan 0.000 0.527 262 Y N -0.406 119.980 120.300 0.143 0.000 2.609 262 Y HA 0.809 5.358 4.550 -0.002 0.000 0.342 262 Y C 0.245 176.257 175.900 0.187 0.000 1.058 262 Y CA -0.900 57.284 58.100 0.141 0.000 1.055 262 Y CB 0.844 39.394 38.460 0.151 0.000 1.292 262 Y HN 0.585 nan 8.280 nan 0.000 0.476 263 S N 0.640 116.521 115.700 0.302 0.000 2.693 263 S HA 0.676 5.144 4.470 -0.003 0.000 0.276 263 S C -2.674 171.857 174.600 -0.116 0.000 1.192 263 S CA -1.287 56.930 58.200 0.029 0.000 0.994 263 S CB 1.256 64.371 63.200 -0.140 0.000 1.012 263 S HN 0.555 nan 8.310 nan 0.000 0.550 267 F N 2.219 122.138 119.950 -0.052 0.000 2.146 267 F HA 0.125 4.651 4.527 -0.002 0.000 0.298 267 F C 2.437 178.246 175.800 0.016 0.000 1.096 267 F CA 2.224 60.182 58.000 -0.071 0.000 1.275 267 F CB -0.214 38.888 39.000 0.170 0.000 1.008 267 F HN 0.297 nan 8.300 nan 0.000 0.480 268 A N 0.275 123.162 122.820 0.111 0.000 1.908 268 A HA -0.262 4.056 4.320 -0.003 0.000 0.218 268 A C 2.317 179.905 177.584 0.008 0.000 1.181 268 A CA 1.969 54.045 52.037 0.065 0.000 0.627 268 A CB -0.895 18.184 19.000 0.132 0.000 0.818 268 A HN 0.487 nan 8.150 nan 0.000 0.445 269 K N -0.410 120.005 120.400 0.025 0.000 2.057 269 K HA -0.160 4.159 4.320 -0.003 0.000 0.207 269 K C 2.261 178.901 176.600 0.067 0.000 1.049 269 K CA 1.347 57.701 56.287 0.111 0.000 0.931 269 K CB -0.199 32.384 32.500 0.139 0.000 0.714 269 K HN 0.456 nan 8.250 nan 0.000 0.440 270 R N 0.204 120.625 120.500 -0.130 0.000 2.083 270 R HA -0.117 4.221 4.340 -0.003 0.000 0.237 270 R C 2.328 178.486 176.300 -0.235 0.000 1.137 270 R CA 1.639 57.591 56.100 -0.246 0.000 0.951 270 R CB -0.456 29.599 30.300 -0.409 0.000 0.851 270 R HN 0.066 nan 8.270 nan 0.000 0.434 271 V N 0.969 120.685 119.914 -0.330 0.000 2.343 271 V HA -0.251 3.868 4.120 -0.003 0.000 0.247 271 V C 2.274 178.335 176.094 -0.054 0.000 1.051 271 V CA 1.786 63.931 62.300 -0.258 0.000 1.036 271 V CB -0.466 31.201 31.823 -0.261 0.000 0.654 271 V HN 0.302 nan 8.190 nan 0.000 0.451 272 R N -0.452 120.114 120.500 0.110 0.000 2.092 272 R HA -0.028 4.310 4.340 -0.003 0.000 0.231 272 R C 2.273 178.836 176.300 0.438 0.000 1.119 272 R CA 1.162 57.444 56.100 0.303 0.000 0.970 272 R CB -0.368 30.161 30.300 0.382 0.000 0.864 272 R HN 0.409 nan 8.270 nan 0.000 0.440 273 L N 0.372 121.841 121.223 0.409 0.000 2.083 273 L HA -0.209 4.129 4.340 -0.003 0.000 0.209 273 L C 2.626 179.687 176.870 0.318 0.000 1.083 273 L CA 1.121 56.173 54.840 0.354 0.000 0.752 273 L CB -0.326 41.830 42.059 0.161 0.000 0.899 273 L HN 0.162 nan 8.230 nan 0.000 0.433 274 Q N -0.569 119.322 119.800 0.152 0.000 2.084 274 Q HA -0.217 4.121 4.340 -0.003 0.000 0.202 274 Q C 2.226 178.178 176.000 -0.081 0.000 0.978 274 Q CA 1.691 57.532 55.803 0.065 0.000 0.844 274 Q CB -0.138 28.504 28.738 -0.159 0.000 0.898 274 Q HN 0.464 nan 8.270 nan 0.000 0.426 275 H N -0.696 118.287 119.070 -0.146 0.000 2.387 275 H HA -0.024 4.530 4.556 -0.003 0.000 0.299 275 H C 1.770 177.097 175.328 -0.003 0.000 1.090 275 H CA 1.335 57.240 56.048 -0.238 0.000 1.332 275 H CB -0.209 29.083 29.762 -0.783 0.000 1.386 275 H HN 0.450 nan 8.280 nan 0.000 0.516 276 A N 0.754 123.733 122.820 0.266 0.000 1.883 276 A HA -0.268 4.051 4.320 -0.003 0.000 0.217 276 A C 2.210 179.948 177.584 0.258 0.000 1.186 276 A CA 2.123 54.358 52.037 0.330 0.000 0.624 276 A CB -0.959 18.388 19.000 0.577 0.000 0.822 276 A HN 0.571 nan 8.150 nan 0.000 0.444 277 H N 0.455 119.590 119.070 0.108 0.000 2.319 277 H HA -0.128 4.426 4.556 -0.003 0.000 0.299 277 H C 1.975 177.233 175.328 -0.116 0.000 1.092 277 H CA 2.166 58.138 56.048 -0.127 0.000 1.302 277 H CB -0.137 29.145 29.762 -0.799 0.000 1.373 277 H HN 0.438 nan 8.280 nan 0.000 0.497 278 N N 0.371 119.017 118.700 -0.090 0.000 2.104 278 N HA -0.154 4.584 4.740 -0.003 0.000 0.190 278 N C 2.051 177.497 175.510 -0.106 0.000 1.024 278 N CA 1.310 54.292 53.050 -0.113 0.000 0.853 278 N CB -0.606 37.850 38.487 -0.051 0.000 1.008 278 N HN 0.390 nan 8.380 nan 0.000 0.424 279 L N 1.031 122.238 121.223 -0.028 0.000 2.027 279 L HA 0.008 4.346 4.340 -0.003 0.000 0.206 279 L C 1.926 178.763 176.870 -0.055 0.000 1.074 279 L CA 1.366 56.203 54.840 -0.005 0.000 0.745 279 L CB -0.681 41.412 42.059 0.056 0.000 0.898 279 L HN 0.102 nan 8.230 nan 0.000 0.433 280 L N -0.446 120.730 121.223 -0.078 0.000 2.201 280 L HA -0.119 4.219 4.340 -0.003 0.000 0.212 280 L C 2.389 179.157 176.870 -0.170 0.000 1.105 280 L CA 1.268 56.045 54.840 -0.105 0.000 0.775 280 L CB -0.642 41.361 42.059 -0.092 0.000 0.913 280 L HN 0.567 nan 8.230 nan 0.000 0.440 281 S N -2.886 112.645 115.700 -0.282 0.000 2.517 281 S HA -0.014 4.455 4.470 -0.003 0.000 0.214 281 S C 1.191 175.692 174.600 -0.165 0.000 0.991 281 S CA 0.004 58.030 58.200 -0.290 0.000 0.906 281 S CB 0.011 62.878 63.200 -0.556 0.000 0.789 281 S HN 0.227 nan 8.310 nan 0.000 0.513 282 D N 1.898 122.223 120.400 -0.126 0.000 2.363 282 D HA 0.236 4.874 4.640 -0.003 0.000 0.226 282 D C 1.638 177.909 176.300 -0.049 0.000 1.020 282 D CA 0.898 54.855 54.000 -0.072 0.000 0.892 282 D CB -0.482 40.289 40.800 -0.048 0.000 0.900 282 D HN 0.559 nan 8.370 nan 0.000 0.531 283 G N 0.444 109.212 108.800 -0.053 0.000 2.225 283 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.272 283 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.272 283 G C 0.689 175.574 174.900 -0.025 0.000 0.996 283 G CA 0.701 45.778 45.100 -0.039 0.000 0.710 283 G HN 0.557 nan 8.290 nan 0.000 0.522 284 A N -0.648 122.160 122.820 -0.021 0.000 2.795 284 A HA 0.688 5.006 4.320 -0.003 0.000 0.282 284 A C 0.486 178.065 177.584 -0.009 0.000 0.964 284 A CA 0.878 52.907 52.037 -0.013 0.000 1.045 284 A CB 0.737 19.732 19.000 -0.009 0.000 1.174 284 A HN 0.707 nan 8.150 nan 0.000 0.493 285 T N 1.703 116.250 114.554 -0.012 0.000 3.365 285 T HA 0.243 4.592 4.350 -0.003 0.000 0.290 285 T C -3.102 171.592 174.700 -0.011 0.000 0.941 285 T CA -0.605 61.491 62.100 -0.007 0.000 1.522 285 T CB 0.841 69.708 68.868 -0.001 0.000 0.865 285 T HN 0.101 nan 8.240 nan 0.000 0.572 286 P HA 0.226 nan 4.420 nan 0.000 0.255 286 P C -0.092 177.201 177.300 -0.012 0.000 1.173 286 P CA 0.678 63.770 63.100 -0.013 0.000 0.780 286 P CB 0.405 32.099 31.700 -0.011 0.000 0.758 287 T N 1.303 115.848 114.554 -0.016 0.000 2.787 287 T HA 0.653 5.002 4.350 -0.003 0.000 0.297 287 T C -0.739 173.948 174.700 -0.022 0.000 1.221 287 T CA -0.454 61.637 62.100 -0.016 0.000 1.006 287 T CB 1.227 70.088 68.868 -0.013 0.000 1.328 287 T HN 0.323 nan 8.240 nan 0.000 0.509 288 T N -0.504 114.035 114.554 -0.025 0.000 2.950 288 T HA 0.552 4.901 4.350 -0.003 0.000 0.288 288 T C 1.425 176.103 174.700 -0.037 0.000 1.035 288 T CA -0.515 61.567 62.100 -0.029 0.000 1.028 288 T CB 1.007 69.860 68.868 -0.026 0.000 1.109 288 T HN 0.286 nan 8.240 nan 0.000 0.514 289 V N 1.370 121.263 119.914 -0.034 0.000 2.332 289 V HA -0.172 3.947 4.120 -0.003 0.000 0.248 289 V C 2.923 178.973 176.094 -0.073 0.000 1.055 289 V CA 2.567 64.852 62.300 -0.026 0.000 1.038 289 V CB -1.325 30.498 31.823 0.000 0.000 0.651 289 V HN 1.096 nan 8.190 nan 0.000 0.450 290 T N 0.205 114.722 114.554 -0.062 0.000 2.777 290 T HA -0.089 4.259 4.350 -0.003 0.000 0.266 290 T C 2.061 176.699 174.700 -0.103 0.000 1.040 290 T CA 1.471 63.521 62.100 -0.085 0.000 1.141 290 T CB -0.363 68.479 68.868 -0.043 0.000 0.868 290 T HN 0.568 nan 8.240 nan 0.000 0.444 291 A N 1.525 124.303 122.820 -0.070 0.000 1.898 291 A HA 0.223 4.541 4.320 -0.003 0.000 0.216 291 A C 2.658 180.205 177.584 -0.061 0.000 1.181 291 A CA 1.715 53.720 52.037 -0.052 0.000 0.620 291 A CB -1.140 17.842 19.000 -0.030 0.000 0.819 291 A HN 0.487 nan 8.150 nan 0.000 0.442 292 A N 0.043 122.819 122.820 -0.074 0.000 1.883 292 A HA 0.106 4.425 4.320 -0.003 0.000 0.217 292 A C 2.536 180.025 177.584 -0.157 0.000 1.186 292 A CA 2.356 54.358 52.037 -0.059 0.000 0.624 292 A CB -1.162 17.823 19.000 -0.025 0.000 0.822 292 A HN 1.078 nan 8.150 nan 0.000 0.444 293 A N -0.211 122.344 122.820 -0.441 0.000 1.851 293 A HA -0.126 4.192 4.320 -0.003 0.000 0.216 293 A C 2.207 179.677 177.584 -0.189 0.000 1.195 293 A CA 1.692 53.255 52.037 -0.790 0.000 0.622 293 A CB -0.812 17.541 19.000 -1.077 0.000 0.831 293 A HN 0.484 nan 8.150 nan 0.000 0.444 294 L N -0.357 120.794 121.223 -0.120 0.000 2.079 294 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 294 L C 2.812 179.689 176.870 0.012 0.000 1.081 294 L CA 1.511 56.334 54.840 -0.028 0.000 0.752 294 L CB -0.411 41.627 42.059 -0.035 0.000 0.896 294 L HN 0.337 nan 8.230 nan 0.000 0.433 295 S N -1.352 114.360 115.700 0.020 0.000 2.419 295 S HA -0.149 4.320 4.470 -0.003 0.000 0.233 295 S C 1.552 176.239 174.600 0.145 0.000 1.016 295 S CA 1.073 59.309 58.200 0.061 0.000 0.974 295 S CB -0.270 62.970 63.200 0.067 0.000 0.786 295 S HN 0.497 nan 8.310 nan 0.000 0.492 296 C N 0.930 120.364 119.300 0.223 0.000 2.688 296 C HA 0.567 5.026 4.460 -0.003 0.000 0.297 296 C C 1.814 176.945 174.990 0.235 0.000 1.308 296 C CA -0.324 58.932 59.018 0.397 0.000 1.726 296 C CB -0.975 27.084 27.740 0.532 0.000 1.982 296 C HN 0.713 nan 8.230 nan 0.000 0.604 297 G N 0.496 109.334 108.800 0.063 0.000 2.176 297 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.232 297 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.232 297 G C -0.189 174.550 174.900 -0.267 0.000 0.986 297 G CA -0.443 44.575 45.100 -0.136 0.000 0.643 297 G HN 0.460 nan 8.290 nan 0.000 0.522 298 F N 2.043 121.996 119.950 0.005 0.000 2.371 298 F HA 0.515 5.040 4.527 -0.002 0.000 0.363 298 F C 1.571 177.343 175.800 -0.045 0.000 1.122 298 F CA 0.011 58.015 58.000 0.007 0.000 1.129 298 F CB 1.803 40.810 39.000 0.013 0.000 1.173 298 F HN 0.117 nan 8.300 nan 0.000 0.489 299 S N 1.130 116.894 115.700 0.107 0.000 2.456 299 S HA -0.021 4.448 4.470 -0.003 0.000 0.224 299 S C 0.742 175.376 174.600 0.056 0.000 1.035 299 S CA -0.025 58.204 58.200 0.048 0.000 0.940 299 S CB -0.151 63.054 63.200 0.009 0.000 0.799 299 S HN 0.527 nan 8.310 nan 0.000 0.508 300 N N 2.307 121.060 118.700 0.089 0.000 2.415 300 N HA 0.175 4.913 4.740 -0.003 0.000 0.250 300 N C 0.866 176.474 175.510 0.163 0.000 1.127 300 N CA -0.222 52.856 53.050 0.046 0.000 0.945 300 N CB 0.361 38.768 38.487 -0.133 0.000 1.196 300 N HN 0.225 nan 8.380 nan 0.000 0.499 301 L N 2.590 123.884 121.223 0.120 0.000 2.042 301 L HA -0.118 4.220 4.340 -0.003 0.000 0.210 301 L C 1.990 178.999 176.870 0.231 0.000 1.076 301 L CA 1.838 56.776 54.840 0.163 0.000 0.749 301 L CB -1.059 41.053 42.059 0.089 0.000 0.893 301 L HN 0.590 nan 8.230 nan 0.000 0.432 302 G N -1.757 107.161 108.800 0.198 0.000 2.394 302 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.214 302 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.214 302 G C 1.293 176.365 174.900 0.286 0.000 1.176 302 G CA 0.383 45.614 45.100 0.218 0.000 0.786 302 G HN 0.384 nan 8.290 nan 0.000 0.533 303 H N -0.484 118.660 119.070 0.122 0.000 2.353 303 H HA -0.022 4.533 4.556 -0.003 0.000 0.300 303 H C 1.998 177.403 175.328 0.129 0.000 1.090 303 H CA 0.899 57.022 56.048 0.126 0.000 1.327 303 H CB -0.672 29.187 29.762 0.162 0.000 1.383 303 H HN 0.373 nan 8.280 nan 0.000 0.508 304 F N 1.264 121.300 119.950 0.144 0.000 2.069 304 F HA -0.217 4.309 4.527 -0.003 0.000 0.298 304 F C 2.483 178.234 175.800 -0.082 0.000 1.113 304 F CA 1.570 59.494 58.000 -0.127 0.000 1.214 304 F CB -0.719 38.149 39.000 -0.219 0.000 0.978 304 F HN 0.134 nan 8.300 nan 0.000 0.474 305 A N 1.121 123.850 122.820 -0.151 0.000 1.908 305 A HA -0.238 4.080 4.320 -0.003 0.000 0.218 305 A C 2.173 179.667 177.584 -0.150 0.000 1.181 305 A CA 2.230 54.124 52.037 -0.238 0.000 0.627 305 A CB -0.843 18.131 19.000 -0.043 0.000 0.818 305 A HN 0.629 nan 8.150 nan 0.000 0.445 306 R N -0.529 119.928 120.500 -0.071 0.000 2.119 306 R HA -0.001 4.338 4.340 -0.003 0.000 0.222 306 R C 1.054 177.308 176.300 -0.076 0.000 1.088 306 R CA 1.585 57.650 56.100 -0.058 0.000 0.984 306 R CB -0.576 29.692 30.300 -0.053 0.000 0.884 306 R HN 0.304 nan 8.270 nan 0.000 0.447 307 D N -0.002 120.343 120.400 -0.092 0.000 2.162 307 D HA -0.135 4.504 4.640 -0.003 0.000 0.203 307 D C 1.540 177.749 176.300 -0.152 0.000 0.967 307 D CA 1.004 54.944 54.000 -0.102 0.000 0.840 307 D CB -0.318 40.459 40.800 -0.039 0.000 0.972 307 D HN 0.275 nan 8.370 nan 0.000 0.482 308 Y N 1.916 122.007 120.300 -0.348 0.000 2.145 308 Y HA -0.223 4.325 4.550 -0.003 0.000 0.286 308 Y C 2.356 178.197 175.900 -0.098 0.000 1.145 308 Y CA 1.690 59.630 58.100 -0.266 0.000 1.148 308 Y CB 0.121 38.241 38.460 -0.566 0.000 0.981 308 Y HN -0.178 nan 8.280 nan 0.000 0.507 309 R N 0.582 121.157 120.500 0.125 0.000 2.083 309 R HA -0.131 4.207 4.340 -0.003 0.000 0.237 309 R C 0.688 176.964 176.300 -0.040 0.000 1.137 309 R CA 1.284 57.432 56.100 0.081 0.000 0.951 309 R CB -0.573 29.747 30.300 0.034 0.000 0.851 309 R HN 0.304 nan 8.270 nan 0.000 0.434 313 G N 1.713 110.530 108.800 0.028 0.000 2.141 313 G HA2 -0.163 3.796 3.960 -0.003 0.000 0.242 313 G HA3 -0.163 3.796 3.960 -0.003 0.000 0.242 313 G C -0.196 174.745 174.900 0.068 0.000 0.982 313 G CA 0.356 45.473 45.100 0.028 0.000 0.662 313 G HN 0.604 nan 8.290 nan 0.000 0.527 314 E N -1.275 119.004 120.200 0.131 0.000 2.416 314 E HA 0.612 4.960 4.350 -0.003 0.000 0.280 314 E C -0.618 176.105 176.600 0.204 0.000 1.055 314 E CA -1.361 55.120 56.400 0.135 0.000 0.825 314 E CB 0.888 30.664 29.700 0.128 0.000 1.312 314 E HN 0.115 nan 8.360 nan 0.000 0.452 315 K N 0.746 121.206 120.400 0.100 0.000 2.168 315 K HA 0.173 4.492 4.320 -0.003 0.000 0.258 315 K C -1.894 174.634 176.600 -0.120 0.000 1.010 315 K CA -1.665 54.630 56.287 0.013 0.000 0.929 315 K CB 0.551 33.031 32.500 -0.033 0.000 0.998 315 K HN 0.274 nan 8.250 nan 0.000 0.479 316 P HA -0.225 nan 4.420 nan 0.000 0.216 316 P C 1.195 178.321 177.300 -0.291 0.000 1.153 316 P CA 1.521 64.163 63.100 -0.762 0.000 0.858 316 P CB 0.114 31.437 31.700 -0.629 0.000 0.789 317 S N -0.629 114.971 115.700 -0.165 0.000 2.423 317 S HA -0.137 4.331 4.470 -0.003 0.000 0.231 317 S C 1.743 176.305 174.600 -0.063 0.000 1.014 317 S CA 0.912 59.059 58.200 -0.088 0.000 0.965 317 S CB -1.015 62.152 63.200 -0.056 0.000 0.785 317 S HN 0.255 nan 8.310 nan 0.000 0.495 318 E N 1.543 121.712 120.200 -0.051 0.000 2.122 318 E HA -0.074 4.275 4.350 -0.003 0.000 0.190 318 E C 2.443 179.039 176.600 -0.007 0.000 0.977 318 E CA 1.420 57.811 56.400 -0.015 0.000 0.820 318 E CB -0.669 29.036 29.700 0.009 0.000 0.770 318 E HN 0.867 nan 8.360 nan 0.000 0.462 319 T N 0.948 115.501 114.554 -0.003 0.000 2.708 319 T HA -0.173 4.176 4.350 -0.003 0.000 0.266 319 T C 2.069 176.735 174.700 -0.057 0.000 1.037 319 T CA 0.877 62.975 62.100 -0.003 0.000 1.146 319 T CB -0.424 68.471 68.868 0.043 0.000 0.865 319 T HN 0.018 nan 8.240 nan 0.000 0.435 320 L N 1.820 122.998 121.223 -0.074 0.000 2.046 320 L HA -0.036 4.303 4.340 -0.003 0.000 0.208 320 L C 2.822 179.664 176.870 -0.048 0.000 1.077 320 L CA 2.273 57.072 54.840 -0.068 0.000 0.747 320 L CB -1.107 40.912 42.059 -0.067 0.000 0.896 320 L HN 0.514 nan 8.230 nan 0.000 0.432 321 Q N -0.303 119.474 119.800 -0.038 0.000 2.020 321 Q HA -0.210 4.128 4.340 -0.003 0.000 0.202 321 Q C 2.250 178.236 176.000 -0.023 0.000 0.982 321 Q CA 1.887 57.674 55.803 -0.026 0.000 0.838 321 Q CB -0.361 28.365 28.738 -0.020 0.000 0.899 321 Q HN 0.436 nan 8.270 nan 0.000 0.423 322 R N -0.105 120.383 120.500 -0.020 0.000 2.193 322 R HA -0.012 4.327 4.340 -0.003 0.000 0.229 322 R C 1.963 178.248 176.300 -0.024 0.000 1.110 322 R CA 0.960 57.050 56.100 -0.016 0.000 0.988 322 R CB -0.331 29.965 30.300 -0.006 0.000 0.871 322 R HN 0.416 nan 8.270 nan 0.000 0.458 323 A N 0.881 123.679 122.820 -0.037 0.000 2.238 323 A HA 0.040 4.359 4.320 -0.003 0.000 0.208 323 A C 0.542 178.106 177.584 -0.033 0.000 1.177 323 A CA -0.059 51.952 52.037 -0.043 0.000 0.804 323 A CB 0.020 18.980 19.000 -0.067 0.000 0.823 323 A HN 0.094 nan 8.150 nan 0.000 0.482 324 R N 1.444 121.928 120.500 -0.027 0.000 2.491 324 R HA 0.289 4.627 4.340 -0.003 0.000 0.283 324 R C -1.774 174.516 176.300 -0.017 0.000 1.072 324 R CA -1.111 54.976 56.100 -0.021 0.000 1.048 324 R CB 0.201 30.490 30.300 -0.019 0.000 0.983 324 R HN 0.362 nan 8.270 nan 0.000 0.450 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 325 P CB 0.000 31.693 31.700 -0.011 0.000 0.726