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 1xmk_1_A DATA FIRST_RESID 288 DATA SEQUENCE GSHMASLDMA EIKEKICDYL FNVSDSSALN LAKNIGLTKA RDINAVLIDM DATA SEQUENCE ERQGDVYRQG TTPPIWHLTD KKRERMQIK 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 288 G HA2 0.000 nan 3.960 nan 0.000 0.244 288 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 288 G C 0.000 174.970 174.900 0.117 0.000 0.946 288 G CA 0.000 45.184 45.100 0.139 0.000 0.502 289 S N -0.189 115.638 115.700 0.212 0.000 2.389 289 S HA 0.091 4.562 4.470 0.001 0.000 0.261 289 S C 0.608 175.307 174.600 0.165 0.000 0.992 289 S CA 0.402 58.679 58.200 0.127 0.000 1.497 289 S CB -0.511 62.733 63.200 0.073 0.000 1.217 289 S HN 0.589 nan 8.310 nan 0.000 0.633 290 H N 2.241 121.302 119.070 -0.016 0.000 2.672 290 H HA 0.501 5.058 4.556 0.001 0.000 0.262 290 H C 1.114 176.432 175.328 -0.017 0.000 1.577 290 H CA -1.037 55.002 56.048 -0.015 0.000 1.183 290 H CB -0.597 29.156 29.762 -0.014 0.000 1.546 290 H HN 0.164 nan 8.280 nan 0.000 0.502 291 M N 0.624 120.192 119.600 -0.053 0.000 2.337 291 M HA -0.087 4.394 4.480 0.001 0.000 0.261 291 M C 1.877 178.129 176.300 -0.079 0.000 1.067 291 M CA 1.220 56.462 55.300 -0.097 0.000 1.074 291 M CB -0.864 31.706 32.600 -0.051 0.000 1.395 291 M HN 0.602 nan 8.290 nan 0.000 0.431 292 A N 0.156 122.955 122.820 -0.035 0.000 2.218 292 A HA 0.100 4.421 4.320 0.001 0.000 0.209 292 A C 1.307 178.876 177.584 -0.026 0.000 1.168 292 A CA 0.393 52.416 52.037 -0.023 0.000 0.804 292 A CB -0.413 18.588 19.000 0.001 0.000 0.834 292 A HN 0.512 nan 8.150 nan 0.000 0.482 293 S N -0.977 114.697 115.700 -0.042 0.000 2.603 293 S HA 0.412 4.882 4.470 0.001 0.000 0.268 293 S C 1.032 175.602 174.600 -0.050 0.000 1.317 293 S CA -0.468 57.720 58.200 -0.020 0.000 1.012 293 S CB 0.676 63.903 63.200 0.045 0.000 0.926 293 S HN 0.274 nan 8.310 nan 0.000 0.539 294 L N 0.929 122.141 121.223 -0.019 0.000 2.042 294 L HA -0.170 4.170 4.340 0.001 0.000 0.210 294 L C 2.018 178.863 176.870 -0.042 0.000 1.076 294 L CA 1.949 56.774 54.840 -0.026 0.000 0.749 294 L CB -0.758 41.295 42.059 -0.009 0.000 0.893 294 L HN 0.747 nan 8.230 nan 0.000 0.432 295 D N -0.775 119.602 120.400 -0.037 0.000 2.123 295 D HA -0.231 4.410 4.640 0.001 0.000 0.196 295 D C 2.170 178.399 176.300 -0.117 0.000 0.992 295 D CA 1.175 55.146 54.000 -0.048 0.000 0.833 295 D CB -0.098 40.707 40.800 0.009 0.000 0.954 295 D HN 0.181 nan 8.370 nan 0.000 0.455 296 M N 0.412 119.881 119.600 -0.219 0.000 2.254 296 M HA 0.104 4.585 4.480 0.001 0.000 0.265 296 M C 2.257 178.471 176.300 -0.144 0.000 1.066 296 M CA 0.719 55.873 55.300 -0.245 0.000 1.123 296 M CB -0.900 31.471 32.600 -0.382 0.000 1.388 296 M HN 0.083 nan 8.290 nan 0.000 0.425 297 A N 0.176 122.932 122.820 -0.107 0.000 1.933 297 A HA -0.201 4.120 4.320 0.001 0.000 0.218 297 A C 2.129 179.677 177.584 -0.061 0.000 1.175 297 A CA 1.957 53.950 52.037 -0.073 0.000 0.628 297 A CB -0.690 18.277 19.000 -0.054 0.000 0.814 297 A HN 0.600 nan 8.150 nan 0.000 0.444 298 E N -0.066 120.100 120.200 -0.058 0.000 2.072 298 E HA -0.138 4.213 4.350 0.001 0.000 0.191 298 E C 1.862 178.434 176.600 -0.047 0.000 0.985 298 E CA 1.131 57.506 56.400 -0.042 0.000 0.801 298 E CB -0.234 29.446 29.700 -0.033 0.000 0.750 298 E HN 0.628 nan 8.360 nan 0.000 0.452 299 I N 1.081 121.612 120.570 -0.065 0.000 2.226 299 I HA -0.263 3.908 4.170 0.001 0.000 0.245 299 I C 2.745 178.818 176.117 -0.073 0.000 1.100 299 I CA 1.292 62.549 61.300 -0.071 0.000 1.374 299 I CB -0.366 37.579 38.000 -0.091 0.000 1.057 299 I HN 0.176 nan 8.210 nan 0.000 0.413 300 K N 1.034 121.387 120.400 -0.079 0.000 2.057 300 K HA -0.270 4.051 4.320 0.001 0.000 0.207 300 K C 2.081 178.653 176.600 -0.047 0.000 1.049 300 K CA 1.838 58.081 56.287 -0.073 0.000 0.931 300 K CB -0.009 32.447 32.500 -0.074 0.000 0.714 300 K HN 0.046 nan 8.250 nan 0.000 0.440 301 E N 1.109 121.286 120.200 -0.038 0.000 2.150 301 E HA -0.124 4.227 4.350 0.001 0.000 0.193 301 E C 1.479 178.078 176.600 -0.001 0.000 0.985 301 E CA 1.479 57.865 56.400 -0.022 0.000 0.814 301 E CB 0.121 29.808 29.700 -0.023 0.000 0.752 301 E HN 0.258 nan 8.360 nan 0.000 0.466 302 K N -0.103 120.295 120.400 -0.004 0.000 2.097 302 K HA -0.070 4.251 4.320 0.001 0.000 0.206 302 K C 2.174 178.800 176.600 0.044 0.000 1.049 302 K CA 1.417 57.716 56.287 0.021 0.000 0.933 302 K CB -0.173 32.328 32.500 0.001 0.000 0.717 302 K HN 0.220 nan 8.250 nan 0.000 0.442 303 I N 0.654 121.224 120.570 -0.000 0.000 2.202 303 I HA -0.358 3.813 4.170 0.001 0.000 0.242 303 I C 2.790 178.945 176.117 0.063 0.000 1.091 303 I CA 0.829 62.131 61.300 0.003 0.000 1.368 303 I CB -0.386 37.569 38.000 -0.075 0.000 1.058 303 I HN 0.342 nan 8.210 nan 0.000 0.410 304 C N 1.224 120.546 119.300 0.037 0.000 2.413 304 C HA -0.258 4.203 4.460 0.001 0.000 0.276 304 C C 2.647 177.704 174.990 0.111 0.000 1.236 304 C CA 1.961 61.011 59.018 0.054 0.000 1.735 304 C CB -0.973 26.765 27.740 -0.004 0.000 2.031 304 C HN 0.635 nan 8.230 nan 0.000 0.474 305 D N -1.796 118.663 120.400 0.098 0.000 2.104 305 D HA -0.237 4.404 4.640 0.001 0.000 0.194 305 D C 2.035 178.419 176.300 0.139 0.000 0.994 305 D CA 1.855 55.929 54.000 0.123 0.000 0.830 305 D CB -0.519 40.332 40.800 0.086 0.000 0.959 305 D HN 0.695 nan 8.370 nan 0.000 0.452 306 Y N 0.536 120.861 120.300 0.041 0.000 2.114 306 Y HA -0.113 4.438 4.550 0.001 0.000 0.284 306 Y C 2.092 178.010 175.900 0.030 0.000 1.143 306 Y CA 1.577 59.690 58.100 0.022 0.000 1.135 306 Y CB -0.190 38.268 38.460 -0.003 0.000 0.980 306 Y HN 0.034 nan 8.280 nan 0.000 0.499 307 L N -1.471 119.893 121.223 0.235 0.000 2.201 307 L HA -0.204 4.137 4.340 0.001 0.000 0.212 307 L C 2.152 179.092 176.870 0.117 0.000 1.105 307 L CA 1.385 56.319 54.840 0.156 0.000 0.775 307 L CB -0.535 41.611 42.059 0.146 0.000 0.913 307 L HN 0.294 nan 8.230 nan 0.000 0.440 308 F N 0.275 120.218 119.950 -0.011 0.000 2.262 308 F HA -0.009 4.518 4.527 0.001 0.000 0.292 308 F C 2.231 177.999 175.800 -0.054 0.000 1.081 308 F CA 1.022 59.011 58.000 -0.019 0.000 1.355 308 F CB 0.198 39.196 39.000 -0.004 0.000 1.069 308 F HN 0.036 nan 8.300 nan 0.000 0.506 309 N N -0.545 118.136 118.700 -0.032 0.000 2.322 309 N HA 0.082 4.823 4.740 0.001 0.000 0.181 309 N C 1.280 176.653 175.510 -0.229 0.000 1.088 309 N CA 0.729 53.696 53.050 -0.139 0.000 0.885 309 N CB 1.042 39.528 38.487 -0.003 0.000 1.013 309 N HN 0.203 nan 8.380 nan 0.000 0.472 310 V N -0.221 119.488 119.914 -0.342 0.000 2.988 310 V HA 0.255 4.376 4.120 0.001 0.000 0.223 310 V C 0.737 176.618 176.094 -0.354 0.000 1.144 310 V CA 0.684 62.691 62.300 -0.488 0.000 1.242 310 V CB 0.199 31.384 31.823 -1.064 0.000 1.073 310 V HN 0.354 nan 8.190 nan 0.000 0.508 311 S N -0.359 115.146 115.700 -0.326 0.000 2.643 311 S HA 0.215 4.685 4.470 0.001 0.000 0.266 311 S C -1.985 172.593 174.600 -0.037 0.000 1.130 311 S CA -0.669 57.450 58.200 -0.135 0.000 0.817 311 S CB 0.957 64.103 63.200 -0.089 0.000 1.107 311 S HN 0.576 nan 8.310 nan 0.000 0.471 312 D N 0.655 120.985 120.400 -0.117 0.000 2.449 312 D HA 0.406 5.046 4.640 0.001 0.000 0.236 312 D C -0.052 176.193 176.300 -0.093 0.000 1.149 312 D CA 0.248 54.090 54.000 -0.264 0.000 0.878 312 D CB 0.872 41.199 40.800 -0.789 0.000 1.198 312 D HN 0.634 nan 8.370 nan 0.000 0.446 313 S N -0.214 115.456 115.700 -0.050 0.000 2.537 313 S HA 0.391 4.862 4.470 0.001 0.000 0.271 313 S C -0.693 173.971 174.600 0.107 0.000 1.148 313 S CA -0.617 57.618 58.200 0.058 0.000 0.868 313 S CB 1.125 64.387 63.200 0.104 0.000 1.115 313 S HN 0.678 nan 8.310 nan 0.000 0.461 314 S N 2.757 118.510 115.700 0.089 0.000 2.576 314 S HA 0.493 4.964 4.470 0.001 0.000 0.272 314 S C 1.567 176.266 174.600 0.165 0.000 1.352 314 S CA -0.017 58.276 58.200 0.155 0.000 1.021 314 S CB 0.736 63.983 63.200 0.079 0.000 0.887 314 S HN 1.336 nan 8.310 nan 0.000 0.542 315 A N 1.258 124.229 122.820 0.252 0.000 1.933 315 A HA -0.010 4.311 4.320 0.001 0.000 0.218 315 A C 2.017 179.594 177.584 -0.011 0.000 1.175 315 A CA 1.363 53.433 52.037 0.055 0.000 0.628 315 A CB -0.937 18.107 19.000 0.074 0.000 0.814 315 A HN 0.895 nan 8.150 nan 0.000 0.444 316 L N 0.507 121.744 121.223 0.023 0.000 2.012 316 L HA -0.190 4.151 4.340 0.001 0.000 0.210 316 L C 2.072 178.914 176.870 -0.046 0.000 1.073 316 L CA 2.549 57.384 54.840 -0.009 0.000 0.748 316 L CB -0.692 41.374 42.059 0.011 0.000 0.891 316 L HN 0.544 nan 8.230 nan 0.000 0.431 317 N N -1.100 117.568 118.700 -0.053 0.000 2.244 317 N HA -0.170 4.571 4.740 0.001 0.000 0.183 317 N C 1.822 177.187 175.510 -0.242 0.000 1.016 317 N CA 1.256 54.244 53.050 -0.104 0.000 0.866 317 N CB -0.200 38.249 38.487 -0.065 0.000 0.980 317 N HN 0.408 nan 8.380 nan 0.000 0.430 318 L N -0.212 120.850 121.223 -0.268 0.000 2.017 318 L HA -0.108 4.233 4.340 0.001 0.000 0.208 318 L C 2.440 179.160 176.870 -0.250 0.000 1.073 318 L CA 1.328 55.941 54.840 -0.378 0.000 0.745 318 L CB -0.599 41.290 42.059 -0.284 0.000 0.894 318 L HN 0.257 nan 8.230 nan 0.000 0.432 319 A N -0.162 122.563 122.820 -0.158 0.000 1.933 319 A HA -0.257 4.064 4.320 0.001 0.000 0.218 319 A C 2.363 179.890 177.584 -0.095 0.000 1.175 319 A CA 1.902 53.873 52.037 -0.109 0.000 0.628 319 A CB -0.441 18.514 19.000 -0.075 0.000 0.814 319 A HN 0.335 nan 8.150 nan 0.000 0.444 320 K N -0.426 119.916 120.400 -0.096 0.000 2.147 320 K HA -0.176 4.145 4.320 0.001 0.000 0.205 320 K C 1.595 178.153 176.600 -0.070 0.000 1.049 320 K CA 1.831 58.078 56.287 -0.067 0.000 0.936 320 K CB -0.189 32.278 32.500 -0.054 0.000 0.722 320 K HN 0.570 nan 8.250 nan 0.000 0.446 321 N N -0.248 118.379 118.700 -0.122 0.000 2.336 321 N HA 0.065 4.806 4.740 0.001 0.000 0.177 321 N C 1.513 176.985 175.510 -0.062 0.000 1.018 321 N CA 0.865 53.862 53.050 -0.088 0.000 0.878 321 N CB 0.235 38.612 38.487 -0.183 0.000 0.997 321 N HN 0.112 nan 8.380 nan 0.000 0.433 322 I N -0.968 119.545 120.570 -0.095 0.000 2.703 322 I HA 0.204 4.375 4.170 0.001 0.000 0.259 322 I C 0.366 176.456 176.117 -0.044 0.000 1.151 322 I CA 0.148 61.411 61.300 -0.061 0.000 1.470 322 I CB 0.256 38.204 38.000 -0.086 0.000 1.112 322 I HN 0.089 nan 8.210 nan 0.000 0.437 323 G N 0.418 109.188 108.800 -0.050 0.000 2.177 323 G HA2 0.055 4.016 3.960 0.001 0.000 0.202 323 G HA3 0.055 4.016 3.960 0.001 0.000 0.202 323 G C -0.076 174.802 174.900 -0.037 0.000 1.581 323 G CA -0.774 44.305 45.100 -0.034 0.000 0.983 323 G HN 0.015 nan 8.290 nan 0.000 0.689 324 L N 1.173 122.379 121.223 -0.030 0.000 2.127 324 L HA -0.067 4.274 4.340 0.001 0.000 0.211 324 L C 3.073 179.930 176.870 -0.022 0.000 1.089 324 L CA 2.077 56.900 54.840 -0.028 0.000 0.757 324 L CB -0.257 41.791 42.059 -0.020 0.000 0.899 324 L HN 0.785 nan 8.230 nan 0.000 0.434 325 T N -4.067 110.476 114.554 -0.018 0.000 3.160 325 T HA -0.054 4.297 4.350 0.001 0.000 0.257 325 T C 1.344 176.037 174.700 -0.012 0.000 1.147 325 T CA 0.419 62.512 62.100 -0.012 0.000 1.064 325 T CB -0.110 68.753 68.868 -0.008 0.000 0.949 325 T HN 0.293 nan 8.240 nan 0.000 0.526 326 K N 0.209 120.597 120.400 -0.020 0.000 2.373 326 K HA 0.528 4.849 4.320 0.001 0.000 0.202 326 K C 2.221 178.800 176.600 -0.035 0.000 1.025 326 K CA 0.221 56.495 56.287 -0.023 0.000 1.115 326 K CB 0.262 32.743 32.500 -0.032 0.000 0.858 326 K HN 0.321 nan 8.250 nan 0.000 0.525 327 A N 2.008 124.807 122.820 -0.034 0.000 1.917 327 A HA -0.264 4.057 4.320 0.001 0.000 0.219 327 A C 2.144 179.705 177.584 -0.038 0.000 1.182 327 A CA 1.816 53.829 52.037 -0.041 0.000 0.633 327 A CB -0.429 18.555 19.000 -0.027 0.000 0.819 327 A HN 0.324 nan 8.150 nan 0.000 0.448 328 R N -0.532 119.956 120.500 -0.020 0.000 2.073 328 R HA -0.174 4.167 4.340 0.001 0.000 0.234 328 R C 1.497 177.786 176.300 -0.019 0.000 1.134 328 R CA 1.975 58.068 56.100 -0.011 0.000 0.952 328 R CB -0.377 29.925 30.300 0.004 0.000 0.850 328 R HN 0.449 nan 8.270 nan 0.000 0.433 329 D N 0.354 120.747 120.400 -0.012 0.000 2.144 329 D HA -0.114 4.527 4.640 0.001 0.000 0.200 329 D C 1.969 178.220 176.300 -0.082 0.000 0.978 329 D CA 1.202 55.187 54.000 -0.024 0.000 0.833 329 D CB -0.095 40.702 40.800 -0.005 0.000 0.961 329 D HN 0.337 nan 8.370 nan 0.000 0.470 330 I N 1.279 121.790 120.570 -0.098 0.000 2.163 330 I HA -0.274 3.896 4.170 0.001 0.000 0.243 330 I C 2.364 178.358 176.117 -0.205 0.000 1.085 330 I CA 0.922 62.129 61.300 -0.155 0.000 1.347 330 I CB -0.312 37.598 38.000 -0.151 0.000 1.044 330 I HN 0.053 nan 8.210 nan 0.000 0.408 331 N N 1.262 119.868 118.700 -0.157 0.000 2.069 331 N HA -0.226 4.514 4.740 0.001 0.000 0.191 331 N C 1.964 177.381 175.510 -0.154 0.000 1.031 331 N CA 1.764 54.717 53.050 -0.163 0.000 0.852 331 N CB 0.033 38.485 38.487 -0.059 0.000 1.018 331 N HN 0.356 nan 8.380 nan 0.000 0.423 332 A N 0.860 123.623 122.820 -0.096 0.000 1.902 332 A HA -0.072 4.249 4.320 0.001 0.000 0.217 332 A C 2.505 180.026 177.584 -0.104 0.000 1.181 332 A CA 1.388 53.384 52.037 -0.068 0.000 0.623 332 A CB -0.768 18.215 19.000 -0.029 0.000 0.818 332 A HN 0.229 nan 8.150 nan 0.000 0.443 333 V N 0.016 119.845 119.914 -0.142 0.000 2.358 333 V HA -0.242 3.878 4.120 0.001 0.000 0.246 333 V C 2.560 178.528 176.094 -0.210 0.000 1.047 333 V CA 1.890 64.098 62.300 -0.154 0.000 1.035 333 V CB -0.755 30.974 31.823 -0.157 0.000 0.658 333 V HN 0.568 nan 8.190 nan 0.000 0.452 334 L N -0.685 120.322 121.223 -0.360 0.000 2.046 334 L HA -0.186 4.155 4.340 0.001 0.000 0.208 334 L C 2.454 179.100 176.870 -0.374 0.000 1.077 334 L CA 1.274 55.744 54.840 -0.616 0.000 0.747 334 L CB -0.543 40.695 42.059 -1.370 0.000 0.896 334 L HN 0.247 nan 8.230 nan 0.000 0.432 335 I N 0.010 120.460 120.570 -0.200 0.000 2.226 335 I HA -0.297 3.874 4.170 0.001 0.000 0.245 335 I C 2.193 178.326 176.117 0.027 0.000 1.100 335 I CA 1.682 62.990 61.300 0.014 0.000 1.374 335 I CB -1.018 37.005 38.000 0.038 0.000 1.057 335 I HN 0.328 nan 8.210 nan 0.000 0.413 336 D N 0.379 120.766 120.400 -0.022 0.000 2.117 336 D HA -0.157 4.484 4.640 0.001 0.000 0.198 336 D C 2.391 178.697 176.300 0.011 0.000 0.982 336 D CA 1.065 55.064 54.000 -0.003 0.000 0.828 336 D CB 0.085 40.870 40.800 -0.025 0.000 0.967 336 D HN 0.163 nan 8.370 nan 0.000 0.464 337 M N 0.027 119.621 119.600 -0.011 0.000 2.159 337 M HA -0.119 4.361 4.480 0.001 0.000 0.263 337 M C 2.201 178.556 176.300 0.091 0.000 1.063 337 M CA 1.201 56.514 55.300 0.021 0.000 1.110 337 M CB -0.219 32.376 32.600 -0.009 0.000 1.374 337 M HN 0.123 nan 8.290 nan 0.000 0.411 338 E N 0.723 121.007 120.200 0.140 0.000 2.072 338 E HA -0.235 4.116 4.350 0.001 0.000 0.191 338 E C 2.116 178.805 176.600 0.149 0.000 0.985 338 E CA 1.116 57.653 56.400 0.228 0.000 0.801 338 E CB -0.012 29.910 29.700 0.370 0.000 0.750 338 E HN 0.366 nan 8.360 nan 0.000 0.452 339 R N 0.265 120.830 120.500 0.108 0.000 2.127 339 R HA -0.171 4.170 4.340 0.001 0.000 0.238 339 R C 1.947 178.284 176.300 0.063 0.000 1.134 339 R CA 1.832 57.978 56.100 0.076 0.000 0.975 339 R CB 0.011 30.345 30.300 0.056 0.000 0.865 339 R HN 0.275 nan 8.270 nan 0.000 0.447 340 Q N -1.197 118.639 119.800 0.061 0.000 2.403 340 Q HA 0.115 4.456 4.340 0.001 0.000 0.203 340 Q C 0.562 176.598 176.000 0.061 0.000 0.932 340 Q CA 0.467 56.299 55.803 0.049 0.000 0.945 340 Q CB 0.935 29.694 28.738 0.035 0.000 1.045 340 Q HN 0.636 nan 8.270 nan 0.000 0.511 341 G N 1.361 110.213 108.800 0.086 0.000 2.160 341 G HA2 -0.233 3.728 3.960 0.001 0.000 0.244 341 G HA3 -0.233 3.728 3.960 0.001 0.000 0.244 341 G C 0.128 175.096 174.900 0.113 0.000 1.022 341 G CA 0.425 45.584 45.100 0.098 0.000 0.741 341 G HN 0.300 nan 8.290 nan 0.000 0.508 342 D N -1.048 119.422 120.400 0.117 0.000 2.355 342 D HA 0.241 4.882 4.640 0.001 0.000 0.206 342 D C 1.504 177.901 176.300 0.162 0.000 1.010 342 D CA 1.368 55.436 54.000 0.113 0.000 0.875 342 D CB 0.836 41.677 40.800 0.069 0.000 0.966 342 D HN 1.008 nan 8.370 nan 0.000 0.512 343 V N -1.395 118.647 119.914 0.214 0.000 3.130 343 V HA 0.760 4.881 4.120 0.001 0.000 0.310 343 V C -1.214 175.114 176.094 0.389 0.000 1.158 343 V CA -1.212 61.256 62.300 0.280 0.000 1.029 343 V CB 1.870 33.871 31.823 0.296 0.000 1.057 343 V HN 0.100 nan 8.190 nan 0.000 0.436 344 Y N 0.267 120.729 120.300 0.270 0.000 2.581 344 Y HA 0.888 5.439 4.550 0.001 0.000 0.345 344 Y C -0.426 175.466 175.900 -0.014 0.000 1.036 344 Y CA -1.387 56.789 58.100 0.126 0.000 1.042 344 Y CB 1.658 40.139 38.460 0.034 0.000 1.289 344 Y HN 1.035 nan 8.280 nan 0.000 0.471 345 R N 1.604 121.988 120.500 -0.194 0.000 2.532 345 R HA 0.663 5.004 4.340 0.001 0.000 0.295 345 R C -1.409 174.782 176.300 -0.182 0.000 0.968 345 R CA -0.904 54.823 56.100 -0.622 0.000 0.916 345 R CB 1.923 31.481 30.300 -1.237 0.000 1.124 345 R HN 0.748 nan 8.270 nan 0.000 0.463 346 Q N 2.154 121.847 119.800 -0.178 0.000 2.325 346 Q HA 0.498 4.838 4.340 0.001 0.000 0.270 346 Q C -0.269 175.685 176.000 -0.077 0.000 1.020 346 Q CA 0.558 56.330 55.803 -0.052 0.000 0.785 346 Q CB 1.784 30.521 28.738 -0.002 0.000 1.259 346 Q HN 1.065 nan 8.270 nan 0.000 0.452 347 G N 1.923 110.686 108.800 -0.062 0.000 2.855 347 G HA2 -0.251 3.710 3.960 0.001 0.000 0.352 347 G HA3 -0.251 3.710 3.960 0.001 0.000 0.352 347 G C 0.321 175.179 174.900 -0.070 0.000 1.415 347 G CA 0.119 45.189 45.100 -0.050 0.000 0.871 347 G HN 1.186 nan 8.290 nan 0.000 0.543 348 T N -4.988 109.540 114.554 -0.043 0.000 2.959 348 T HA 0.452 4.803 4.350 0.001 0.000 0.254 348 T C 0.916 175.604 174.700 -0.020 0.000 1.003 348 T CA 1.410 63.489 62.100 -0.035 0.000 0.950 348 T CB 0.637 69.493 68.868 -0.021 0.000 1.090 348 T HN 1.270 nan 8.240 nan 0.000 0.503 349 T N 4.134 118.681 114.554 -0.013 0.000 3.542 349 T HA 0.447 4.797 4.350 0.001 0.000 0.276 349 T C -2.501 172.201 174.700 0.005 0.000 1.412 349 T CA -0.982 61.118 62.100 -0.000 0.000 1.664 349 T CB 1.128 69.996 68.868 0.001 0.000 0.863 349 T HN 0.401 nan 8.240 nan 0.000 0.661 350 P HA 0.587 nan 4.420 nan 0.000 0.280 350 P C -3.163 174.123 177.300 -0.023 0.000 1.272 350 P CA -2.014 61.092 63.100 0.010 0.000 0.819 350 P CB 0.383 32.106 31.700 0.037 0.000 1.122 351 P HA 0.221 nan 4.420 nan 0.000 0.268 351 P C -0.438 176.733 177.300 -0.215 0.000 1.205 351 P CA 0.304 63.283 63.100 -0.202 0.000 0.771 351 P CB 0.310 31.796 31.700 -0.357 0.000 0.858 352 I N 2.777 123.225 120.570 -0.205 0.000 2.339 352 I HA 0.308 4.479 4.170 0.001 0.000 0.290 352 I C -0.258 175.754 176.117 -0.175 0.000 0.994 352 I CA -0.568 60.671 61.300 -0.102 0.000 1.191 352 I CB 0.805 38.826 38.000 0.034 0.000 1.343 352 I HN 0.271 nan 8.210 nan 0.000 0.458 353 W N 4.838 126.092 121.300 -0.076 0.000 2.365 353 W HA 0.437 5.098 4.660 0.001 0.000 0.316 353 W C -0.069 176.276 176.519 -0.289 0.000 1.164 353 W CA 0.056 57.340 57.345 -0.101 0.000 1.204 353 W CB 0.665 30.079 29.460 -0.076 0.000 1.213 353 W HN 0.393 nan 8.180 nan 0.000 0.539 354 H N 1.355 120.304 119.070 -0.201 0.000 2.851 354 H HA 0.408 4.965 4.556 0.001 0.000 0.372 354 H C -0.369 174.845 175.328 -0.191 0.000 1.158 354 H CA -0.996 54.854 56.048 -0.330 0.000 1.159 354 H CB 1.117 30.364 29.762 -0.859 0.000 1.757 354 H HN 0.134 nan 8.280 nan 0.000 0.546 355 L N 2.148 123.439 121.223 0.112 0.000 2.456 355 L HA 0.177 4.518 4.340 0.001 0.000 0.272 355 L C 0.833 177.870 176.870 0.279 0.000 1.189 355 L CA -0.236 54.714 54.840 0.183 0.000 0.846 355 L CB 0.428 42.611 42.059 0.207 0.000 1.111 355 L HN 0.770 nan 8.230 nan 0.000 0.475 356 T N -2.483 112.251 114.554 0.299 0.000 2.849 356 T HA 0.111 4.462 4.350 0.001 0.000 0.284 356 T C 0.692 175.517 174.700 0.210 0.000 1.004 356 T CA -0.862 61.436 62.100 0.329 0.000 1.021 356 T CB 1.207 70.224 68.868 0.249 0.000 1.013 356 T HN 0.488 nan 8.240 nan 0.000 0.527 357 D N -0.003 120.491 120.400 0.157 0.000 2.117 357 D HA -0.104 4.536 4.640 0.001 0.000 0.197 357 D C 1.929 178.281 176.300 0.087 0.000 0.987 357 D CA 1.225 55.290 54.000 0.108 0.000 0.829 357 D CB -0.210 40.628 40.800 0.064 0.000 0.961 357 D HN 0.754 nan 8.370 nan 0.000 0.460 358 K N 1.104 121.550 120.400 0.076 0.000 2.074 358 K HA -0.238 4.082 4.320 0.001 0.000 0.209 358 K C 1.995 178.630 176.600 0.059 0.000 1.048 358 K CA 1.520 57.842 56.287 0.058 0.000 0.926 358 K CB 0.004 32.536 32.500 0.054 0.000 0.713 358 K HN -0.023 nan 8.250 nan 0.000 0.444 359 K N 0.508 120.955 120.400 0.078 0.000 2.062 359 K HA -0.094 4.227 4.320 0.001 0.000 0.205 359 K C 2.141 178.774 176.600 0.055 0.000 1.051 359 K CA 1.107 57.430 56.287 0.060 0.000 0.941 359 K CB 0.031 32.577 32.500 0.077 0.000 0.719 359 K HN 0.109 nan 8.250 nan 0.000 0.440 360 R N 0.641 121.202 120.500 0.103 0.000 2.120 360 R HA -0.115 4.226 4.340 0.001 0.000 0.234 360 R C 2.003 178.355 176.300 0.086 0.000 1.123 360 R CA 1.609 57.786 56.100 0.129 0.000 0.975 360 R CB -0.127 30.282 30.300 0.182 0.000 0.866 360 R HN 0.388 nan 8.270 nan 0.000 0.446 361 E N 0.254 120.492 120.200 0.064 0.000 2.265 361 E HA -0.154 4.197 4.350 0.001 0.000 0.196 361 E C 1.721 178.335 176.600 0.023 0.000 0.996 361 E CA 0.730 57.157 56.400 0.044 0.000 0.832 361 E CB 0.068 29.790 29.700 0.038 0.000 0.756 361 E HN 0.299 nan 8.360 nan 0.000 0.491 362 R N -0.499 120.005 120.500 0.007 0.000 2.275 362 R HA 0.101 4.442 4.340 0.001 0.000 0.199 362 R C 1.670 177.943 176.300 -0.045 0.000 0.989 362 R CA 0.629 56.718 56.100 -0.018 0.000 1.016 362 R CB 0.183 30.466 30.300 -0.028 0.000 0.918 362 R HN 0.213 nan 8.270 nan 0.000 0.473 363 M N -1.115 118.455 119.600 -0.051 0.000 2.393 363 M HA 0.127 4.607 4.480 0.001 0.000 0.270 363 M C 0.107 176.406 176.300 -0.001 0.000 1.127 363 M CA 0.485 55.712 55.300 -0.120 0.000 1.104 363 M CB 1.060 33.460 32.600 -0.333 0.000 1.523 363 M HN -0.073 nan 8.290 nan 0.000 0.546 364 Q N 0.261 120.104 119.800 0.071 0.000 2.495 364 Q HA 0.641 4.981 4.340 0.001 0.000 0.287 364 Q C -1.276 174.768 176.000 0.074 0.000 1.078 364 Q CA -0.698 55.177 55.803 0.120 0.000 0.793 364 Q CB 3.311 32.160 28.738 0.186 0.000 1.459 364 Q HN 0.145 nan 8.270 nan 0.000 0.422 365 I N 0.844 121.453 120.570 0.066 0.000 2.525 365 I HA 0.396 4.567 4.170 0.001 0.000 0.301 365 I C -0.145 175.997 176.117 0.042 0.000 0.992 365 I CA -0.661 60.665 61.300 0.045 0.000 1.162 365 I CB 1.635 39.657 38.000 0.036 0.000 1.332 365 I HN 0.391 nan 8.210 nan 0.000 0.458 366 K N 0.000 120.420 120.400 0.034 0.000 2.780 366 K HA 0.000 4.321 4.320 0.001 0.000 0.191 366 K CA 0.000 56.304 56.287 0.029 0.000 0.838 366 K CB 0.000 32.515 32.500 0.025 0.000 1.064 366 K HN 0.000 nan 8.250 nan 0.000 0.543