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 1b8c_1_B DATA FIRST_RESID 200 DATA SEQUENCE AFAGVLNDAD IAAALEACKA ADSFNHKAFF AKVGLTSKSA DDVKKAFAII DATA SEQUENCE AQDKSGFIEE DELKLFLQNF KADARALTDG ETKTFLKAGD SDGDGKIGVD DATA SEQUENCE DWTALVKA 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 200 A HA 0.000 nan 4.320 nan 0.000 0.244 200 A C 0.000 177.346 177.584 -0.397 0.000 1.274 200 A CA 0.000 51.878 52.037 -0.266 0.000 0.836 200 A CB 0.000 18.767 19.000 -0.388 0.000 0.831 201 F N 1.457 121.343 119.950 -0.107 0.000 2.660 201 F HA 0.521 5.046 4.527 -0.002 0.000 0.297 201 F C 1.380 177.185 175.800 0.008 0.000 1.132 201 F CA 0.259 58.227 58.000 -0.053 0.000 1.372 201 F CB 0.515 39.496 39.000 -0.032 0.000 1.003 201 F HN 0.329 nan 8.300 nan 0.000 0.524 202 A N 0.244 123.114 122.820 0.083 0.000 2.505 202 A HA 0.428 4.746 4.320 -0.003 0.000 0.271 202 A C 1.480 179.096 177.584 0.054 0.000 1.112 202 A CA 0.873 52.950 52.037 0.067 0.000 0.781 202 A CB -0.806 18.209 19.000 0.026 0.000 1.059 202 A HN 0.927 nan 8.150 nan 0.000 0.508 203 G N 1.239 110.085 108.800 0.077 0.000 2.213 203 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.236 203 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.236 203 G C 0.825 175.780 174.900 0.091 0.000 0.991 203 G CA 0.496 45.634 45.100 0.064 0.000 0.629 203 G HN 1.132 nan 8.290 nan 0.000 0.517 204 V N 0.308 120.309 119.914 0.145 0.000 2.672 204 V HA 0.485 4.603 4.120 -0.003 0.000 0.242 204 V C 1.324 177.549 176.094 0.217 0.000 1.059 204 V CA 1.563 63.984 62.300 0.202 0.000 1.081 204 V CB 0.163 32.172 31.823 0.310 0.000 0.752 204 V HN 0.314 nan 8.190 nan 0.000 0.472 205 L N -0.358 121.007 121.223 0.237 0.000 2.301 205 L HA 0.480 4.818 4.340 -0.003 0.000 0.264 205 L C -0.459 176.483 176.870 0.121 0.000 1.016 205 L CA -0.766 54.173 54.840 0.166 0.000 0.821 205 L CB 1.452 43.605 42.059 0.156 0.000 1.346 205 L HN 0.028 nan 8.230 nan 0.000 0.429 206 N N 0.739 119.485 118.700 0.078 0.000 2.483 206 N HA -0.027 4.712 4.740 -0.003 0.000 0.264 206 N C 0.488 176.031 175.510 0.056 0.000 1.197 206 N CA 0.150 53.233 53.050 0.055 0.000 0.927 206 N CB 0.656 39.160 38.487 0.029 0.000 1.065 206 N HN 0.528 nan 8.380 nan 0.000 0.461 207 D N 1.990 122.424 120.400 0.057 0.000 2.144 207 D HA -0.128 4.511 4.640 -0.003 0.000 0.199 207 D C 1.428 177.748 176.300 0.033 0.000 0.984 207 D CA 0.949 54.983 54.000 0.057 0.000 0.834 207 D CB 0.146 40.977 40.800 0.051 0.000 0.955 207 D HN 0.638 nan 8.370 nan 0.000 0.465 208 A N 0.731 123.562 122.820 0.018 0.000 1.969 208 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 208 A C 1.871 179.443 177.584 -0.019 0.000 1.169 208 A CA 1.507 53.545 52.037 0.002 0.000 0.635 208 A CB -0.211 18.789 19.000 -0.000 0.000 0.810 208 A HN 0.090 nan 8.150 nan 0.000 0.445 209 D N 0.086 120.472 120.400 -0.024 0.000 2.103 209 D HA -0.074 4.564 4.640 -0.003 0.000 0.199 209 D C 1.920 178.150 176.300 -0.117 0.000 0.978 209 D CA 1.028 54.988 54.000 -0.067 0.000 0.829 209 D CB -0.346 40.421 40.800 -0.055 0.000 0.981 209 D HN 0.489 nan 8.370 nan 0.000 0.464 210 I N 1.349 121.884 120.570 -0.058 0.000 2.163 210 I HA -0.288 3.880 4.170 -0.003 0.000 0.243 210 I C 2.505 178.597 176.117 -0.043 0.000 1.085 210 I CA 1.133 62.404 61.300 -0.048 0.000 1.347 210 I CB -0.298 37.774 38.000 0.120 0.000 1.044 210 I HN -0.075 nan 8.210 nan 0.000 0.408 211 A N 0.817 123.636 122.820 -0.003 0.000 1.892 211 A HA -0.239 4.079 4.320 -0.003 0.000 0.218 211 A C 2.533 180.102 177.584 -0.025 0.000 1.188 211 A CA 2.223 54.263 52.037 0.004 0.000 0.631 211 A CB -0.917 18.090 19.000 0.012 0.000 0.822 211 A HN 0.470 nan 8.150 nan 0.000 0.447 212 A N -0.435 122.351 122.820 -0.057 0.000 1.898 212 A HA 0.212 4.531 4.320 -0.003 0.000 0.216 212 A C 2.495 180.011 177.584 -0.114 0.000 1.181 212 A CA 1.994 53.988 52.037 -0.071 0.000 0.620 212 A CB -0.965 17.991 19.000 -0.074 0.000 0.819 212 A HN 1.089 nan 8.150 nan 0.000 0.442 213 A N -0.431 122.254 122.820 -0.224 0.000 1.930 213 A HA 0.021 4.339 4.320 -0.003 0.000 0.217 213 A C 2.159 179.680 177.584 -0.105 0.000 1.175 213 A CA 1.409 53.220 52.037 -0.377 0.000 0.627 213 A CB -0.500 17.888 19.000 -1.020 0.000 0.815 213 A HN 0.462 nan 8.150 nan 0.000 0.443 214 L N -1.144 120.072 121.223 -0.011 0.000 2.044 214 L HA -0.147 4.192 4.340 -0.003 0.000 0.205 214 L C 2.599 179.522 176.870 0.088 0.000 1.075 214 L CA 1.556 56.477 54.840 0.136 0.000 0.747 214 L CB -0.432 41.698 42.059 0.118 0.000 0.903 214 L HN 0.450 nan 8.230 nan 0.000 0.435 215 E N 0.714 120.937 120.200 0.038 0.000 2.114 215 E HA -0.274 4.075 4.350 -0.003 0.000 0.199 215 E C 2.054 178.672 176.600 0.031 0.000 1.008 215 E CA 1.774 58.190 56.400 0.027 0.000 0.810 215 E CB -0.120 29.584 29.700 0.006 0.000 0.739 215 E HN 0.406 nan 8.360 nan 0.000 0.456 216 A N -0.363 122.472 122.820 0.025 0.000 2.067 216 A HA -0.107 4.212 4.320 -0.003 0.000 0.219 216 A C 2.038 179.654 177.584 0.053 0.000 1.158 216 A CA 1.241 53.290 52.037 0.020 0.000 0.661 216 A CB -0.580 18.413 19.000 -0.010 0.000 0.801 216 A HN 0.579 nan 8.150 nan 0.000 0.452 217 C N -2.597 116.768 119.300 0.109 0.000 2.742 217 C HA 0.499 4.957 4.460 -0.003 0.000 0.283 217 C C 1.499 176.552 174.990 0.106 0.000 1.451 217 C CA -0.733 58.368 59.018 0.139 0.000 1.785 217 C CB -0.676 27.232 27.740 0.280 0.000 2.664 217 C HN 0.321 nan 8.230 nan 0.000 0.544 218 K N 1.708 122.151 120.400 0.072 0.000 2.148 218 K HA 0.089 4.408 4.320 -0.003 0.000 0.204 218 K C 1.192 177.817 176.600 0.043 0.000 1.050 218 K CA 1.051 57.371 56.287 0.054 0.000 0.942 218 K CB -0.064 32.461 32.500 0.041 0.000 0.724 218 K HN 0.713 nan 8.250 nan 0.000 0.446 219 A N 1.138 123.983 122.820 0.041 0.000 2.354 219 A HA 0.477 4.795 4.320 -0.003 0.000 0.269 219 A C -0.171 177.436 177.584 0.038 0.000 1.109 219 A CA -0.122 51.935 52.037 0.033 0.000 0.800 219 A CB 0.461 19.476 19.000 0.026 0.000 1.045 219 A HN 0.263 nan 8.150 nan 0.000 0.489 220 A N 2.325 125.163 122.820 0.030 0.000 2.511 220 A HA 0.430 4.749 4.320 -0.003 0.000 0.242 220 A C 0.609 178.216 177.584 0.038 0.000 1.069 220 A CA 0.708 52.764 52.037 0.032 0.000 0.763 220 A CB -0.180 18.834 19.000 0.024 0.000 1.001 220 A HN 1.074 nan 8.150 nan 0.000 0.498 221 D N 0.242 120.673 120.400 0.052 0.000 3.070 221 D HA -0.170 4.469 4.640 -0.003 0.000 0.210 221 D C 1.044 177.377 176.300 0.055 0.000 1.103 221 D CA 1.686 55.720 54.000 0.056 0.000 0.980 221 D CB -1.487 39.335 40.800 0.036 0.000 1.100 221 D HN 0.917 nan 8.370 nan 0.000 0.423 222 S N -0.788 114.952 115.700 0.067 0.000 2.556 222 S HA 0.143 4.611 4.470 -0.003 0.000 0.216 222 S C 0.437 175.078 174.600 0.069 0.000 0.970 222 S CA -0.598 57.632 58.200 0.049 0.000 0.912 222 S CB 0.047 63.271 63.200 0.041 0.000 0.790 222 S HN 0.249 nan 8.310 nan 0.000 0.504 223 F N 3.508 123.421 119.950 -0.062 0.000 2.429 223 F HA 0.523 5.049 4.527 -0.002 0.000 0.348 223 F C 0.050 175.755 175.800 -0.158 0.000 1.109 223 F CA -0.643 57.292 58.000 -0.108 0.000 1.232 223 F CB 0.615 39.534 39.000 -0.136 0.000 1.157 223 F HN 0.181 nan 8.300 nan 0.000 0.564 224 N N 4.609 122.705 118.700 -1.008 0.000 2.454 224 N HA 0.082 4.820 4.740 -0.003 0.000 0.291 224 N C 0.642 175.301 175.510 -1.418 0.000 1.079 224 N CA -0.477 51.970 53.050 -1.005 0.000 0.893 224 N CB 0.856 39.017 38.487 -0.543 0.000 1.512 224 N HN 0.910 nan 8.380 nan 0.000 0.497 225 H N 2.867 121.147 119.070 -1.317 0.000 2.389 225 H HA -0.043 4.511 4.556 -0.002 0.000 0.299 225 H C 1.172 176.135 175.328 -0.608 0.000 1.081 225 H CA 0.845 56.131 56.048 -1.271 0.000 1.345 225 H CB 0.324 29.384 29.762 -1.169 0.000 1.393 225 H HN 0.477 nan 8.280 nan 0.000 0.520 226 K N 1.272 121.307 120.400 -0.607 0.000 2.097 226 K HA -0.042 4.277 4.320 -0.003 0.000 0.206 226 K C 2.519 179.026 176.600 -0.154 0.000 1.049 226 K CA 1.166 57.347 56.287 -0.176 0.000 0.933 226 K CB -0.099 32.263 32.500 -0.229 0.000 0.717 226 K HN 0.301 nan 8.250 nan 0.000 0.442 227 A N 0.405 123.057 122.820 -0.281 0.000 1.873 227 A HA -0.157 4.162 4.320 -0.003 0.000 0.215 227 A C 2.002 179.497 177.584 -0.148 0.000 1.186 227 A CA 1.269 53.187 52.037 -0.197 0.000 0.616 227 A CB -0.797 18.068 19.000 -0.225 0.000 0.823 227 A HN 0.461 nan 8.150 nan 0.000 0.442 228 F N -0.572 119.159 119.950 -0.366 0.000 2.102 228 F HA -0.138 4.388 4.527 -0.002 0.000 0.298 228 F C 1.913 177.608 175.800 -0.175 0.000 1.105 228 F CA 1.642 59.468 58.000 -0.290 0.000 1.239 228 F CB -0.259 38.550 39.000 -0.317 0.000 0.991 228 F HN 0.218 nan 8.300 nan 0.000 0.474 229 F N 0.420 120.448 119.950 0.130 0.000 2.134 229 F HA -0.120 4.406 4.527 -0.003 0.000 0.299 229 F C 2.553 178.325 175.800 -0.048 0.000 1.097 229 F CA 1.002 59.049 58.000 0.079 0.000 1.264 229 F CB -1.604 37.434 39.000 0.064 0.000 1.001 229 F HN 0.049 nan 8.300 nan 0.000 0.479 230 A N -0.279 122.604 122.820 0.105 0.000 1.858 230 A HA -0.235 4.083 4.320 -0.003 0.000 0.216 230 A C 2.224 179.774 177.584 -0.056 0.000 1.190 230 A CA 2.027 54.071 52.037 0.012 0.000 0.617 230 A CB -0.720 18.271 19.000 -0.016 0.000 0.827 230 A HN 0.202 nan 8.150 nan 0.000 0.443 231 K N -0.417 119.905 120.400 -0.129 0.000 2.057 231 K HA -0.038 4.281 4.320 -0.003 0.000 0.207 231 K C 1.705 178.163 176.600 -0.237 0.000 1.049 231 K CA 1.573 57.751 56.287 -0.183 0.000 0.931 231 K CB -0.814 31.549 32.500 -0.229 0.000 0.714 231 K HN 0.162 nan 8.250 nan 0.000 0.440 232 V N -0.588 119.104 119.914 -0.369 0.000 2.759 232 V HA 0.025 4.144 4.120 -0.003 0.000 0.256 232 V C 0.953 176.977 176.094 -0.117 0.000 1.080 232 V CA 1.650 63.733 62.300 -0.361 0.000 1.101 232 V CB -0.359 31.103 31.823 -0.601 0.000 0.698 232 V HN 0.676 nan 8.190 nan 0.000 0.477 233 G N -0.994 107.774 108.800 -0.054 0.000 2.131 233 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.201 233 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.201 233 G C 0.492 175.428 174.900 0.058 0.000 1.000 233 G CA 0.384 45.487 45.100 0.006 0.000 0.680 233 G HN 0.450 nan 8.290 nan 0.000 0.514 234 L N -0.170 121.116 121.223 0.105 0.000 2.202 234 L HA 0.074 4.412 4.340 -0.003 0.000 0.205 234 L C 2.936 179.829 176.870 0.038 0.000 1.083 234 L CA 1.720 56.635 54.840 0.124 0.000 0.790 234 L CB -0.326 41.871 42.059 0.231 0.000 0.942 234 L HN 0.275 nan 8.230 nan 0.000 0.452 235 T N -0.815 113.758 114.554 0.031 0.000 2.803 235 T HA -0.162 4.186 4.350 -0.003 0.000 0.269 235 T C 1.874 176.569 174.700 -0.009 0.000 1.052 235 T CA 1.672 63.763 62.100 -0.015 0.000 1.136 235 T CB -0.196 68.681 68.868 0.015 0.000 0.864 235 T HN 0.472 nan 8.240 nan 0.000 0.467 236 S N -0.207 115.499 115.700 0.010 0.000 2.558 236 S HA 0.166 4.634 4.470 -0.003 0.000 0.217 236 S C 0.729 175.341 174.600 0.020 0.000 0.975 236 S CA -0.230 57.977 58.200 0.011 0.000 0.912 236 S CB 0.046 63.253 63.200 0.011 0.000 0.776 236 S HN 0.093 nan 8.310 nan 0.000 0.526 237 K N 3.187 123.606 120.400 0.032 0.000 2.107 237 K HA 0.370 4.689 4.320 -0.003 0.000 0.251 237 K C 0.610 177.233 176.600 0.038 0.000 1.012 237 K CA -0.208 56.108 56.287 0.048 0.000 0.920 237 K CB 0.836 33.386 32.500 0.082 0.000 1.033 237 K HN 0.454 nan 8.250 nan 0.000 0.478 238 S N -0.360 115.367 115.700 0.046 0.000 2.593 238 S HA 0.227 4.695 4.470 -0.003 0.000 0.269 238 S C 1.305 175.935 174.600 0.049 0.000 1.334 238 S CA -0.086 58.137 58.200 0.038 0.000 1.015 238 S CB 1.028 64.251 63.200 0.038 0.000 0.912 238 S HN 0.532 nan 8.310 nan 0.000 0.541 239 A N 1.077 123.919 122.820 0.036 0.000 1.986 239 A HA -0.140 4.178 4.320 -0.003 0.000 0.220 239 A C 1.734 179.364 177.584 0.077 0.000 1.171 239 A CA 1.862 53.926 52.037 0.046 0.000 0.640 239 A CB -0.990 18.025 19.000 0.026 0.000 0.811 239 A HN 0.870 nan 8.150 nan 0.000 0.451 240 D N 0.065 120.505 120.400 0.067 0.000 2.117 240 D HA -0.096 4.542 4.640 -0.003 0.000 0.198 240 D C 1.263 177.625 176.300 0.103 0.000 0.982 240 D CA 1.328 55.372 54.000 0.073 0.000 0.828 240 D CB -0.340 40.492 40.800 0.054 0.000 0.967 240 D HN 0.371 nan 8.370 nan 0.000 0.464 241 D N -0.268 120.198 120.400 0.110 0.000 2.224 241 D HA -0.060 4.578 4.640 -0.003 0.000 0.205 241 D C 2.152 178.581 176.300 0.215 0.000 0.965 241 D CA 0.185 54.270 54.000 0.143 0.000 0.852 241 D CB 0.044 40.919 40.800 0.125 0.000 0.947 241 D HN 0.059 nan 8.370 nan 0.000 0.494 242 V N 0.898 120.941 119.914 0.216 0.000 2.427 242 V HA -0.197 3.922 4.120 -0.003 0.000 0.248 242 V C 2.268 178.665 176.094 0.506 0.000 1.051 242 V CA 1.381 63.889 62.300 0.346 0.000 1.048 242 V CB -0.243 31.697 31.823 0.195 0.000 0.666 242 V HN 0.161 nan 8.190 nan 0.000 0.456 243 K N 0.122 120.708 120.400 0.309 0.000 2.057 243 K HA -0.168 4.150 4.320 -0.003 0.000 0.206 243 K C 2.223 178.950 176.600 0.213 0.000 1.050 243 K CA 1.359 57.794 56.287 0.247 0.000 0.935 243 K CB -0.184 32.397 32.500 0.135 0.000 0.715 243 K HN 0.401 nan 8.250 nan 0.000 0.439 244 K N 0.551 121.059 120.400 0.180 0.000 2.097 244 K HA -0.106 4.212 4.320 -0.003 0.000 0.206 244 K C 2.120 178.811 176.600 0.150 0.000 1.049 244 K CA 1.235 57.598 56.287 0.128 0.000 0.933 244 K CB -0.118 32.448 32.500 0.109 0.000 0.717 244 K HN 0.126 nan 8.250 nan 0.000 0.442 245 A N 0.975 123.978 122.820 0.305 0.000 1.902 245 A HA -0.174 4.145 4.320 -0.003 0.000 0.217 245 A C 2.006 179.690 177.584 0.168 0.000 1.181 245 A CA 1.155 53.473 52.037 0.467 0.000 0.623 245 A CB -0.681 18.750 19.000 0.719 0.000 0.818 245 A HN 0.365 nan 8.150 nan 0.000 0.443 246 F N 1.130 120.938 119.950 -0.235 0.000 2.095 246 F HA -0.108 4.418 4.527 -0.002 0.000 0.298 246 F C 2.516 178.064 175.800 -0.421 0.000 1.104 246 F CA 1.322 58.827 58.000 -0.826 0.000 1.232 246 F CB -0.517 37.923 39.000 -0.934 0.000 0.987 246 F HN 0.248 nan 8.300 nan 0.000 0.475 247 A N 0.752 123.451 122.820 -0.201 0.000 1.908 247 A HA -0.189 4.130 4.320 -0.003 0.000 0.218 247 A C 2.319 179.701 177.584 -0.337 0.000 1.181 247 A CA 2.078 53.969 52.037 -0.244 0.000 0.627 247 A CB -1.309 17.646 19.000 -0.076 0.000 0.818 247 A HN 0.535 nan 8.150 nan 0.000 0.445 248 I N -0.616 119.773 120.570 -0.302 0.000 2.226 248 I HA -0.267 3.902 4.170 -0.003 0.000 0.245 248 I C 2.297 178.154 176.117 -0.434 0.000 1.100 248 I CA 1.409 62.473 61.300 -0.394 0.000 1.374 248 I CB -0.256 37.393 38.000 -0.586 0.000 1.057 248 I HN 0.324 nan 8.210 nan 0.000 0.413 249 I N 0.415 120.720 120.570 -0.441 0.000 2.233 249 I HA -0.178 3.991 4.170 -0.003 0.000 0.243 249 I C 2.430 178.274 176.117 -0.455 0.000 1.093 249 I CA 1.208 62.272 61.300 -0.392 0.000 1.380 249 I CB -0.312 37.507 38.000 -0.301 0.000 1.067 249 I HN 0.115 nan 8.210 nan 0.000 0.413 250 A N -0.618 121.764 122.820 -0.729 0.000 2.251 250 A HA -0.019 4.300 4.320 -0.003 0.000 0.209 250 A C 1.191 178.543 177.584 -0.387 0.000 1.187 250 A CA 0.078 51.743 52.037 -0.619 0.000 0.823 250 A CB -0.198 18.198 19.000 -1.007 0.000 0.846 250 A HN 0.541 nan 8.150 nan 0.000 0.486 251 Q N -1.125 118.462 119.800 -0.354 0.000 2.452 251 Q HA -0.250 4.089 4.340 -0.003 0.000 0.248 251 Q C -0.684 175.196 176.000 -0.199 0.000 0.874 251 Q CA 1.361 57.019 55.803 -0.241 0.000 1.208 251 Q CB -1.739 26.892 28.738 -0.177 0.000 1.569 251 Q HN 0.865 nan 8.270 nan 0.000 0.579 252 D N -1.542 118.715 120.400 -0.237 0.000 2.205 252 D HA 0.196 4.834 4.640 -0.003 0.000 0.168 252 D C 0.194 176.438 176.300 -0.093 0.000 1.167 252 D CA -0.338 53.575 54.000 -0.144 0.000 0.834 252 D CB 0.704 41.437 40.800 -0.111 0.000 2.599 252 D HN -0.151 nan 8.370 nan 0.000 0.497 253 K N 0.774 121.165 120.400 -0.015 0.000 2.242 253 K HA -0.161 4.158 4.320 -0.003 0.000 0.206 253 K C 1.631 178.252 176.600 0.034 0.000 1.045 253 K CA 1.918 58.250 56.287 0.075 0.000 0.930 253 K CB -0.222 32.290 32.500 0.020 0.000 0.726 253 K HN 0.395 nan 8.250 nan 0.000 0.462 254 S N -0.786 114.887 115.700 -0.046 0.000 2.540 254 S HA 0.209 4.677 4.470 -0.003 0.000 0.218 254 S C 1.016 175.437 174.600 -0.298 0.000 0.977 254 S CA -0.327 57.789 58.200 -0.140 0.000 0.918 254 S CB 0.143 63.298 63.200 -0.075 0.000 0.806 254 S HN 0.251 nan 8.310 nan 0.000 0.496 255 G N 0.549 109.235 108.800 -0.189 0.000 2.588 255 G HA2 0.550 4.508 3.960 -0.003 0.000 0.281 255 G HA3 0.550 4.508 3.960 -0.003 0.000 0.281 255 G C -0.968 173.692 174.900 -0.400 0.000 1.236 255 G CA -0.662 44.306 45.100 -0.220 0.000 0.969 255 G HN 0.320 nan 8.290 nan 0.000 0.504 256 F N -1.341 118.695 119.950 0.143 0.000 2.563 256 F HA 0.457 4.982 4.527 -0.004 0.000 0.316 256 F C 0.213 176.060 175.800 0.078 0.000 1.076 256 F CA -0.731 57.379 58.000 0.183 0.000 0.921 256 F CB 2.220 41.281 39.000 0.100 0.000 1.209 256 F HN 0.141 nan 8.300 nan 0.000 0.462 257 I N 3.015 123.754 120.570 0.282 0.000 2.301 257 I HA 0.198 4.366 4.170 -0.003 0.000 0.292 257 I C 0.110 176.300 176.117 0.123 0.000 1.046 257 I CA -0.373 61.005 61.300 0.129 0.000 1.282 257 I CB 0.332 38.395 38.000 0.104 0.000 1.409 257 I HN 0.539 nan 8.210 nan 0.000 0.484 258 E N 5.172 125.422 120.200 0.083 0.000 2.371 258 E HA 0.029 4.377 4.350 -0.003 0.000 0.257 258 E C 0.832 177.446 176.600 0.023 0.000 1.134 258 E CA -0.299 56.129 56.400 0.048 0.000 0.919 258 E CB 1.256 30.977 29.700 0.035 0.000 1.025 258 E HN 0.594 nan 8.360 nan 0.000 0.438 259 E N 1.178 121.385 120.200 0.011 0.000 2.086 259 E HA -0.269 4.080 4.350 -0.003 0.000 0.200 259 E C 0.878 177.486 176.600 0.015 0.000 1.012 259 E CA 1.754 58.157 56.400 0.006 0.000 0.812 259 E CB 0.156 29.861 29.700 0.007 0.000 0.743 259 E HN 0.382 nan 8.360 nan 0.000 0.453 260 D N 0.014 120.423 120.400 0.016 0.000 2.219 260 D HA -0.123 4.516 4.640 -0.003 0.000 0.205 260 D C 1.650 177.964 176.300 0.023 0.000 0.970 260 D CA 0.975 54.986 54.000 0.018 0.000 0.851 260 D CB -0.098 40.710 40.800 0.013 0.000 0.943 260 D HN 0.441 nan 8.370 nan 0.000 0.488 261 E N 0.123 120.338 120.200 0.025 0.000 2.170 261 E HA -0.054 4.295 4.350 -0.003 0.000 0.191 261 E C 1.965 178.602 176.600 0.062 0.000 0.981 261 E CA -0.014 56.406 56.400 0.033 0.000 0.830 261 E CB 0.029 29.742 29.700 0.021 0.000 0.775 261 E HN 0.080 nan 8.360 nan 0.000 0.470 262 L N 1.997 123.247 121.223 0.045 0.000 2.191 262 L HA -0.150 4.188 4.340 -0.003 0.000 0.212 262 L C 2.201 179.127 176.870 0.092 0.000 1.103 262 L CA 1.641 56.503 54.840 0.037 0.000 0.769 262 L CB -0.184 41.823 42.059 -0.086 0.000 0.908 262 L HN -0.085 nan 8.230 nan 0.000 0.438 263 K N -0.712 119.727 120.400 0.065 0.000 2.211 263 K HA -0.088 4.230 4.320 -0.003 0.000 0.203 263 K C 1.426 178.062 176.600 0.060 0.000 1.050 263 K CA 1.201 57.521 56.287 0.056 0.000 0.945 263 K CB -0.070 32.451 32.500 0.036 0.000 0.732 263 K HN 0.430 nan 8.250 nan 0.000 0.451 264 L N 1.035 122.307 121.223 0.081 0.000 2.685 264 L HA 0.107 4.445 4.340 -0.003 0.000 0.233 264 L C 1.221 178.165 176.870 0.124 0.000 1.173 264 L CA -0.480 54.403 54.840 0.072 0.000 0.961 264 L CB -0.232 41.854 42.059 0.044 0.000 1.217 264 L HN 0.132 nan 8.230 nan 0.000 0.478 265 F N 1.355 121.319 119.950 0.024 0.000 2.087 265 F HA -0.311 4.214 4.527 -0.003 0.000 0.299 265 F C 1.947 177.860 175.800 0.189 0.000 1.100 265 F CA 1.841 59.910 58.000 0.115 0.000 1.226 265 F CB -0.010 39.074 39.000 0.139 0.000 0.983 265 F HN 0.038 nan 8.300 nan 0.000 0.479 266 L N 0.329 121.524 121.223 -0.046 0.000 2.131 266 L HA -0.196 4.143 4.340 -0.003 0.000 0.210 266 L C 2.325 179.264 176.870 0.114 0.000 1.092 266 L CA 1.639 56.432 54.840 -0.078 0.000 0.759 266 L CB -1.284 40.715 42.059 -0.100 0.000 0.903 266 L HN 0.311 nan 8.230 nan 0.000 0.435 267 Q N -1.053 118.785 119.800 0.063 0.000 2.488 267 Q HA -0.064 4.275 4.340 -0.003 0.000 0.211 267 Q C 1.563 177.587 176.000 0.040 0.000 0.967 267 Q CA 0.301 56.140 55.803 0.059 0.000 0.926 267 Q CB -0.017 28.738 28.738 0.029 0.000 0.992 267 Q HN 0.580 nan 8.270 nan 0.000 0.506 268 N N -0.493 118.215 118.700 0.013 0.000 2.409 268 N HA -0.065 4.674 4.740 -0.003 0.000 0.179 268 N C 0.780 176.229 175.510 -0.102 0.000 1.032 268 N CA 0.989 53.969 53.050 -0.116 0.000 0.898 268 N CB 0.154 38.502 38.487 -0.231 0.000 0.971 268 N HN 0.262 nan 8.380 nan 0.000 0.441 269 F N 0.400 120.429 119.950 0.131 0.000 2.505 269 F HA 0.260 4.786 4.527 -0.002 0.000 0.289 269 F C 0.666 176.543 175.800 0.130 0.000 1.101 269 F CA 0.211 58.337 58.000 0.209 0.000 1.446 269 F CB 0.403 39.504 39.000 0.169 0.000 1.123 269 F HN -0.259 nan 8.300 nan 0.000 0.564 270 K N -0.460 120.092 120.400 0.254 0.000 2.615 270 K HA 0.589 4.908 4.320 -0.003 0.000 0.249 270 K C 0.367 177.022 176.600 0.092 0.000 0.977 270 K CA -0.014 56.361 56.287 0.147 0.000 0.833 270 K CB 1.438 34.022 32.500 0.140 0.000 1.208 270 K HN -0.063 nan 8.250 nan 0.000 0.443 271 A N 2.647 125.501 122.820 0.056 0.000 1.903 271 A HA -0.216 4.103 4.320 -0.003 0.000 0.219 271 A C 0.890 178.492 177.584 0.030 0.000 1.191 271 A CA 2.401 54.456 52.037 0.029 0.000 0.638 271 A CB -0.547 18.461 19.000 0.014 0.000 0.823 271 A HN 0.820 nan 8.150 nan 0.000 0.451 272 D N -0.806 119.614 120.400 0.034 0.000 2.427 272 D HA 0.507 5.146 4.640 -0.003 0.000 0.224 272 D C 0.464 176.785 176.300 0.034 0.000 1.157 272 D CA 0.242 54.259 54.000 0.028 0.000 0.828 272 D CB -0.706 40.108 40.800 0.023 0.000 0.974 272 D HN 0.469 nan 8.370 nan 0.000 0.498 273 A N 1.208 124.056 122.820 0.047 0.000 2.475 273 A HA 0.302 4.620 4.320 -0.003 0.000 0.239 273 A C 0.934 178.535 177.584 0.027 0.000 1.087 273 A CA -0.499 51.566 52.037 0.047 0.000 0.779 273 A CB 0.162 19.202 19.000 0.067 0.000 1.036 273 A HN 0.468 nan 8.150 nan 0.000 0.506 274 R N 0.612 121.124 120.500 0.020 0.000 2.774 274 R HA 0.510 4.849 4.340 -0.003 0.000 0.269 274 R C 0.201 176.498 176.300 -0.005 0.000 1.068 274 R CA 0.053 56.158 56.100 0.008 0.000 1.180 274 R CB 0.299 30.604 30.300 0.008 0.000 1.077 274 R HN 0.764 nan 8.270 nan 0.000 0.513 275 A N 2.895 125.713 122.820 -0.003 0.000 2.371 275 A HA 0.286 4.605 4.320 -0.003 0.000 0.257 275 A C 0.337 177.904 177.584 -0.028 0.000 1.089 275 A CA -0.787 51.245 52.037 -0.008 0.000 0.794 275 A CB 0.260 19.262 19.000 0.004 0.000 1.029 275 A HN 0.646 nan 8.150 nan 0.000 0.488 276 L N 1.621 122.815 121.223 -0.049 0.000 2.461 276 L HA 0.180 4.518 4.340 -0.003 0.000 0.272 276 L C 1.516 178.381 176.870 -0.009 0.000 1.197 276 L CA -0.161 54.638 54.840 -0.068 0.000 0.836 276 L CB 0.444 42.439 42.059 -0.107 0.000 1.105 276 L HN 0.981 nan 8.230 nan 0.000 0.477 277 T N -2.575 111.985 114.554 0.009 0.000 2.788 277 T HA 0.047 4.396 4.350 -0.003 0.000 0.287 277 T C 0.757 175.479 174.700 0.037 0.000 1.007 277 T CA -0.762 61.353 62.100 0.025 0.000 1.005 277 T CB 0.884 69.771 68.868 0.030 0.000 1.012 277 T HN 0.504 nan 8.240 nan 0.000 0.530 278 D N 1.023 121.445 120.400 0.036 0.000 2.178 278 D HA 0.010 4.649 4.640 -0.003 0.000 0.201 278 D C 2.267 178.599 176.300 0.054 0.000 0.980 278 D CA 1.497 55.522 54.000 0.041 0.000 0.842 278 D CB -0.862 39.957 40.800 0.031 0.000 0.948 278 D HN 0.806 nan 8.370 nan 0.000 0.472 279 G N 0.843 109.675 108.800 0.054 0.000 2.421 279 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.216 279 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.216 279 G C 1.526 176.481 174.900 0.092 0.000 1.171 279 G CA 0.477 45.615 45.100 0.063 0.000 0.775 279 G HN 0.289 nan 8.290 nan 0.000 0.543 280 E N -0.126 120.138 120.200 0.107 0.000 2.110 280 E HA -0.084 4.264 4.350 -0.003 0.000 0.193 280 E C 2.766 179.499 176.600 0.221 0.000 0.988 280 E CA 1.390 57.893 56.400 0.171 0.000 0.804 280 E CB -0.182 29.616 29.700 0.163 0.000 0.745 280 E HN 0.335 nan 8.360 nan 0.000 0.458 281 T N 1.324 115.972 114.554 0.157 0.000 2.777 281 T HA -0.105 4.244 4.350 -0.003 0.000 0.266 281 T C 1.693 176.489 174.700 0.159 0.000 1.040 281 T CA 0.859 63.059 62.100 0.167 0.000 1.141 281 T CB -0.003 68.918 68.868 0.089 0.000 0.868 281 T HN -0.018 nan 8.240 nan 0.000 0.444 282 K N 1.129 121.600 120.400 0.118 0.000 2.057 282 K HA -0.018 4.300 4.320 -0.003 0.000 0.207 282 K C 2.515 179.189 176.600 0.122 0.000 1.049 282 K CA 1.271 57.615 56.287 0.095 0.000 0.931 282 K CB -1.061 31.481 32.500 0.070 0.000 0.714 282 K HN 0.346 nan 8.250 nan 0.000 0.440 283 T N 1.697 116.344 114.554 0.154 0.000 2.777 283 T HA -0.100 4.249 4.350 -0.003 0.000 0.266 283 T C 1.551 176.409 174.700 0.264 0.000 1.040 283 T CA 0.783 62.988 62.100 0.174 0.000 1.141 283 T CB -0.261 68.700 68.868 0.154 0.000 0.868 283 T HN 0.049 nan 8.240 nan 0.000 0.444 284 F N 1.840 121.855 119.950 0.109 0.000 2.102 284 F HA 0.033 4.559 4.527 -0.002 0.000 0.298 284 F C 2.033 177.813 175.800 -0.034 0.000 1.105 284 F CA 0.355 58.383 58.000 0.047 0.000 1.239 284 F CB -1.064 37.986 39.000 0.083 0.000 0.991 284 F HN 0.048 nan 8.300 nan 0.000 0.474 285 L N 1.058 122.347 121.223 0.110 0.000 1.994 285 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 285 L C 2.444 179.328 176.870 0.022 0.000 1.071 285 L CA 2.082 56.911 54.840 -0.018 0.000 0.745 285 L CB -1.229 40.828 42.059 -0.003 0.000 0.892 285 L HN 0.124 nan 8.230 nan 0.000 0.431 286 K N -0.953 119.484 120.400 0.062 0.000 2.103 286 K HA -0.165 4.153 4.320 -0.003 0.000 0.207 286 K C 1.891 178.526 176.600 0.058 0.000 1.048 286 K CA 1.338 57.659 56.287 0.056 0.000 0.930 286 K CB -0.154 32.385 32.500 0.066 0.000 0.716 286 K HN 0.479 nan 8.250 nan 0.000 0.444 287 A N 0.024 122.891 122.820 0.079 0.000 1.970 287 A HA 0.027 4.346 4.320 -0.003 0.000 0.216 287 A C 2.191 179.783 177.584 0.012 0.000 1.170 287 A CA 1.492 53.568 52.037 0.065 0.000 0.645 287 A CB -0.506 18.561 19.000 0.113 0.000 0.816 287 A HN 0.496 nan 8.150 nan 0.000 0.447 288 G N -0.897 107.895 108.800 -0.013 0.000 2.539 288 G HA2 0.022 3.980 3.960 -0.003 0.000 0.215 288 G HA3 0.022 3.980 3.960 -0.003 0.000 0.215 288 G C 0.416 175.323 174.900 0.011 0.000 1.141 288 G CA 0.774 45.864 45.100 -0.017 0.000 0.806 288 G HN 0.445 nan 8.290 nan 0.000 0.533 289 D N 0.587 120.993 120.400 0.011 0.000 2.619 289 D HA 0.323 4.962 4.640 -0.003 0.000 0.224 289 D C 1.662 177.975 176.300 0.022 0.000 1.133 289 D CA -0.110 53.904 54.000 0.023 0.000 1.017 289 D CB 0.186 40.995 40.800 0.014 0.000 1.077 289 D HN 0.005 nan 8.370 nan 0.000 0.503 290 S N 1.391 117.105 115.700 0.024 0.000 2.368 290 S HA -0.189 4.279 4.470 -0.003 0.000 0.225 290 S C 1.302 175.912 174.600 0.018 0.000 1.030 290 S CA 1.341 59.552 58.200 0.019 0.000 0.999 290 S CB -0.141 63.069 63.200 0.016 0.000 0.844 290 S HN 0.691 nan 8.310 nan 0.000 0.459 291 D N 0.600 121.014 120.400 0.023 0.000 2.349 291 D HA 0.181 4.820 4.640 -0.003 0.000 0.224 291 D C 1.181 177.485 176.300 0.007 0.000 1.029 291 D CA 0.638 54.649 54.000 0.019 0.000 0.879 291 D CB -0.977 39.844 40.800 0.034 0.000 0.906 291 D HN 0.343 nan 8.370 nan 0.000 0.528 292 G N 1.893 110.697 108.800 0.005 0.000 2.283 292 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.280 292 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.280 292 G C 0.422 175.309 174.900 -0.022 0.000 1.029 292 G CA 0.600 45.697 45.100 -0.004 0.000 0.840 292 G HN 0.583 nan 8.290 nan 0.000 0.505 293 D N -0.778 119.599 120.400 -0.038 0.000 2.319 293 D HA 0.342 4.980 4.640 -0.003 0.000 0.230 293 D C 1.749 178.001 176.300 -0.080 0.000 1.094 293 D CA 0.312 54.264 54.000 -0.082 0.000 0.856 293 D CB -0.584 40.123 40.800 -0.156 0.000 0.915 293 D HN 1.489 nan 8.370 nan 0.000 0.517 294 G N 0.611 109.386 108.800 -0.042 0.000 2.148 294 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.254 294 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.254 294 G C 0.164 175.048 174.900 -0.027 0.000 0.981 294 G CA 0.710 45.791 45.100 -0.031 0.000 0.670 294 G HN 0.770 nan 8.290 nan 0.000 0.528 295 K N -1.334 119.054 120.400 -0.020 0.000 2.428 295 K HA 0.791 5.109 4.320 -0.003 0.000 0.279 295 K C -1.072 175.594 176.600 0.110 0.000 1.041 295 K CA -1.346 54.961 56.287 0.033 0.000 0.887 295 K CB 1.347 33.864 32.500 0.028 0.000 1.535 295 K HN 0.164 nan 8.250 nan 0.000 0.417 296 I N 1.634 122.326 120.570 0.203 0.000 2.390 296 I HA 0.307 4.476 4.170 -0.003 0.000 0.283 296 I C 0.201 176.558 176.117 0.400 0.000 1.016 296 I CA -0.622 60.829 61.300 0.252 0.000 1.151 296 I CB 1.560 39.683 38.000 0.204 0.000 1.293 296 I HN 0.842 nan 8.210 nan 0.000 0.458 297 G N 3.413 112.412 108.800 0.332 0.000 2.537 297 G HA2 0.298 4.256 3.960 -0.003 0.000 0.297 297 G HA3 0.298 4.256 3.960 -0.003 0.000 0.297 297 G C 0.822 175.359 174.900 -0.605 0.000 1.310 297 G CA -0.425 44.677 45.100 0.004 0.000 1.027 297 G HN 0.350 nan 8.290 nan 0.000 0.505 298 V N -0.381 118.861 119.914 -1.119 0.000 2.594 298 V HA -0.100 4.018 4.120 -0.003 0.000 0.253 298 V C 2.095 177.948 176.094 -0.402 0.000 1.069 298 V CA 2.634 64.201 62.300 -1.222 0.000 1.082 298 V CB -0.422 30.945 31.823 -0.761 0.000 0.680 298 V HN 0.628 nan 8.190 nan 0.000 0.469 299 D N -0.434 119.831 120.400 -0.226 0.000 2.137 299 D HA -0.090 4.548 4.640 -0.003 0.000 0.202 299 D C 1.906 178.186 176.300 -0.033 0.000 0.970 299 D CA 1.190 55.140 54.000 -0.083 0.000 0.837 299 D CB -0.312 40.464 40.800 -0.040 0.000 0.981 299 D HN 0.433 nan 8.370 nan 0.000 0.475 300 D N 0.299 120.692 120.400 -0.010 0.000 2.106 300 D HA -0.181 4.458 4.640 -0.003 0.000 0.191 300 D C 1.842 178.174 176.300 0.054 0.000 0.997 300 D CA 0.655 54.675 54.000 0.035 0.000 0.834 300 D CB -0.398 40.449 40.800 0.078 0.000 0.956 300 D HN 0.365 nan 8.370 nan 0.000 0.448 301 W N 1.659 122.875 121.300 -0.139 0.000 2.354 301 W HA -0.198 4.462 4.660 -0.001 0.000 0.315 301 W C 1.754 178.212 176.519 -0.102 0.000 1.206 301 W CA 1.962 59.257 57.345 -0.083 0.000 1.290 301 W CB -0.648 28.756 29.460 -0.093 0.000 1.152 301 W HN -0.053 nan 8.180 nan 0.000 0.489 302 T N 1.539 116.109 114.554 0.026 0.000 2.788 302 T HA -0.120 4.229 4.350 -0.003 0.000 0.268 302 T C 2.090 176.703 174.700 -0.146 0.000 1.044 302 T CA 2.043 64.103 62.100 -0.067 0.000 1.139 302 T CB -0.674 68.215 68.868 0.035 0.000 0.867 302 T HN 0.253 nan 8.240 nan 0.000 0.454 303 A N 1.199 123.960 122.820 -0.098 0.000 1.898 303 A HA 0.062 4.381 4.320 -0.003 0.000 0.216 303 A C 2.222 179.734 177.584 -0.120 0.000 1.181 303 A CA 1.040 53.027 52.037 -0.083 0.000 0.620 303 A CB -0.754 18.221 19.000 -0.041 0.000 0.819 303 A HN 0.392 nan 8.150 nan 0.000 0.442 304 L N 0.132 121.261 121.223 -0.157 0.000 2.017 304 L HA -0.113 4.225 4.340 -0.003 0.000 0.208 304 L C 2.377 179.073 176.870 -0.289 0.000 1.073 304 L CA 1.962 56.709 54.840 -0.156 0.000 0.745 304 L CB -0.458 41.527 42.059 -0.124 0.000 0.894 304 L HN 0.169 nan 8.230 nan 0.000 0.432 305 V N -0.629 118.908 119.914 -0.629 0.000 2.343 305 V HA -0.208 3.910 4.120 -0.003 0.000 0.247 305 V C 2.349 178.234 176.094 -0.349 0.000 1.051 305 V CA 1.507 63.316 62.300 -0.818 0.000 1.036 305 V CB -0.807 30.387 31.823 -1.048 0.000 0.654 305 V HN 0.348 nan 8.190 nan 0.000 0.451 306 K N 0.242 120.498 120.400 -0.239 0.000 2.487 306 K HA 0.309 4.627 4.320 -0.003 0.000 0.192 306 K C 0.804 177.360 176.600 -0.073 0.000 1.027 306 K CA 0.385 56.598 56.287 -0.123 0.000 1.054 306 K CB -0.127 32.317 32.500 -0.093 0.000 0.824 306 K HN 0.505 nan 8.250 nan 0.000 0.510 307 A N 0.000 122.781 122.820 -0.065 0.000 2.254 307 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 307 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 307 A CB 0.000 19.006 19.000 0.009 0.000 0.831 307 A HN 0.000 nan 8.150 nan 0.000 0.486