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 3k4g_1_G DATA FIRST_RESID 247 DATA SEQUENCE PEFDPILLRP VDDLELTVRS ANCLXAEAIH YIGDLVQRTE VELLXTPNLG DATA SEQUENCE XXSLTEIXDV LASRGLSLGM RLENWPPASI ADE 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 247 P HA 0.000 nan 4.420 nan 0.000 0.216 247 P C 0.000 176.957 177.300 -0.572 0.000 1.155 247 P CA 0.000 62.888 63.100 -0.354 0.000 0.800 247 P CB 0.000 31.466 31.700 -0.389 0.000 0.726 248 E N 1.142 121.009 120.200 -0.556 0.000 2.171 248 E HA 0.576 4.925 4.350 -0.001 0.000 0.271 248 E C -0.921 175.362 176.600 -0.529 0.000 0.916 248 E CA -0.154 55.962 56.400 -0.474 0.000 0.774 248 E CB 1.510 31.091 29.700 -0.198 0.000 1.128 248 E HN 0.333 nan 8.360 nan 0.000 0.403 249 F N 0.237 120.199 119.950 0.020 0.000 2.613 249 F HA 0.381 4.907 4.527 -0.001 0.000 0.342 249 F C 0.111 175.930 175.800 0.032 0.000 1.066 249 F CA -1.032 56.985 58.000 0.028 0.000 1.002 249 F CB 1.398 40.414 39.000 0.026 0.000 1.319 249 F HN 0.162 nan 8.300 nan 0.000 0.495 250 D N 1.034 121.590 120.400 0.260 0.000 2.432 250 D HA 0.272 4.911 4.640 -0.001 0.000 0.265 250 D C -2.061 174.326 176.300 0.145 0.000 1.160 250 D CA -1.156 52.938 54.000 0.156 0.000 0.911 250 D CB 1.391 42.260 40.800 0.114 0.000 1.052 250 D HN 0.076 nan 8.370 nan 0.000 0.508 251 P HA -0.175 nan 4.420 nan 0.000 0.218 251 P C 1.427 178.785 177.300 0.096 0.000 1.146 251 P CA 0.548 63.707 63.100 0.098 0.000 0.813 251 P CB 0.415 32.165 31.700 0.084 0.000 0.778 252 I N -0.983 119.642 120.570 0.093 0.000 2.423 252 I HA -0.222 3.947 4.170 -0.001 0.000 0.254 252 I C 1.665 177.852 176.117 0.116 0.000 1.151 252 I CA 1.171 62.525 61.300 0.089 0.000 1.421 252 I CB -0.144 37.897 38.000 0.068 0.000 1.079 252 I HN -0.106 nan 8.210 nan 0.000 0.431 253 L N -0.042 121.265 121.223 0.140 0.000 2.275 253 L HA -0.184 4.155 4.340 -0.001 0.000 0.215 253 L C 2.294 179.354 176.870 0.315 0.000 1.119 253 L CA 0.809 55.769 54.840 0.199 0.000 0.790 253 L CB -0.410 41.793 42.059 0.239 0.000 0.919 253 L HN 0.368 nan 8.230 nan 0.000 0.443 254 L N 0.318 121.667 121.223 0.210 0.000 2.446 254 L HA 0.032 4.372 4.340 -0.001 0.000 0.219 254 L C 1.823 178.828 176.870 0.224 0.000 1.116 254 L CA -0.174 54.739 54.840 0.121 0.000 0.844 254 L CB -0.195 41.867 42.059 0.005 0.000 0.970 254 L HN 0.221 nan 8.230 nan 0.000 0.457 255 R N 1.439 122.076 120.500 0.227 0.000 2.623 255 R HA 0.229 4.568 4.340 -0.001 0.000 0.271 255 R C -2.592 173.907 176.300 0.331 0.000 1.043 255 R CA -1.220 55.018 56.100 0.230 0.000 1.083 255 R CB -1.651 28.733 30.300 0.140 0.000 0.974 255 R HN 0.047 nan 8.270 nan 0.000 0.436 256 P HA 0.079 nan 4.420 nan 0.000 0.272 256 P C 1.245 178.560 177.300 0.025 0.000 1.230 256 P CA 0.049 63.172 63.100 0.039 0.000 0.788 256 P CB 0.923 32.598 31.700 -0.041 0.000 0.949 257 V N -1.314 118.581 119.914 -0.032 0.000 2.568 257 V HA -0.229 3.890 4.120 -0.001 0.000 0.253 257 V C 1.348 177.438 176.094 -0.006 0.000 1.072 257 V CA 1.902 64.198 62.300 -0.008 0.000 1.084 257 V CB -1.348 30.457 31.823 -0.031 0.000 0.676 257 V HN 0.328 nan 8.190 nan 0.000 0.469 258 D N 1.067 121.459 120.400 -0.014 0.000 2.221 258 D HA -0.160 4.479 4.640 -0.001 0.000 0.204 258 D C 1.703 178.008 176.300 0.007 0.000 0.982 258 D CA 1.723 55.719 54.000 -0.006 0.000 0.857 258 D CB -0.315 40.479 40.800 -0.009 0.000 0.934 258 D HN 0.538 nan 8.370 nan 0.000 0.475 259 D N -0.139 120.272 120.400 0.019 0.000 2.350 259 D HA -0.038 4.601 4.640 -0.001 0.000 0.216 259 D C 2.025 178.338 176.300 0.022 0.000 0.968 259 D CA 0.141 54.157 54.000 0.026 0.000 0.894 259 D CB -0.091 40.734 40.800 0.043 0.000 0.909 259 D HN 0.284 nan 8.370 nan 0.000 0.520 260 L N 0.177 121.410 121.223 0.017 0.000 2.395 260 L HA 0.028 4.367 4.340 -0.001 0.000 0.218 260 L C 0.179 177.053 176.870 0.007 0.000 1.130 260 L CA 0.292 55.140 54.840 0.012 0.000 0.826 260 L CB -0.289 41.775 42.059 0.008 0.000 0.941 260 L HN -0.020 nan 8.230 nan 0.000 0.451 261 E N 0.807 121.010 120.200 0.005 0.000 2.271 261 E HA -0.206 4.143 4.350 -0.001 0.000 0.223 261 E C -0.215 176.385 176.600 -0.000 0.000 1.223 261 E CA -0.046 56.356 56.400 0.003 0.000 0.704 261 E CB -1.612 28.091 29.700 0.005 0.000 1.194 261 E HN 0.419 nan 8.360 nan 0.000 0.375 262 L N 0.163 121.385 121.223 -0.003 0.000 2.482 262 L HA 0.221 4.560 4.340 -0.001 0.000 0.242 262 L C 1.617 178.484 176.870 -0.005 0.000 1.210 262 L CA 0.093 54.930 54.840 -0.005 0.000 0.819 262 L CB 0.160 42.213 42.059 -0.009 0.000 1.203 262 L HN 0.206 nan 8.230 nan 0.000 0.495 263 T N -2.380 112.170 114.554 -0.006 0.000 2.903 263 T HA 0.075 4.424 4.350 -0.001 0.000 0.314 263 T C 1.233 175.929 174.700 -0.007 0.000 1.078 263 T CA -0.818 61.279 62.100 -0.006 0.000 1.114 263 T CB 0.949 69.814 68.868 -0.006 0.000 0.987 263 T HN 0.286 nan 8.240 nan 0.000 0.548 264 V N 2.048 121.959 119.914 -0.006 0.000 2.324 264 V HA -0.200 3.919 4.120 -0.001 0.000 0.250 264 V C 3.016 179.105 176.094 -0.008 0.000 1.060 264 V CA 2.167 64.464 62.300 -0.006 0.000 1.042 264 V CB -1.008 30.813 31.823 -0.004 0.000 0.650 264 V HN 0.939 nan 8.190 nan 0.000 0.450 265 R N 0.163 120.658 120.500 -0.008 0.000 2.080 265 R HA -0.165 4.174 4.340 -0.001 0.000 0.236 265 R C 2.477 178.770 176.300 -0.012 0.000 1.137 265 R CA 2.259 58.354 56.100 -0.009 0.000 0.943 265 R CB -0.596 29.699 30.300 -0.008 0.000 0.846 265 R HN 0.523 nan 8.270 nan 0.000 0.431 266 S N 0.585 116.278 115.700 -0.013 0.000 2.359 266 S HA -0.142 4.328 4.470 -0.001 0.000 0.224 266 S C 2.040 176.627 174.600 -0.021 0.000 1.035 266 S CA 1.357 59.547 58.200 -0.017 0.000 1.018 266 S CB -0.334 62.857 63.200 -0.015 0.000 0.876 266 S HN 0.582 nan 8.310 nan 0.000 0.448 267 A N 2.311 125.119 122.820 -0.019 0.000 1.865 267 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 267 A C 1.924 179.492 177.584 -0.026 0.000 1.191 267 A CA 1.980 54.003 52.037 -0.023 0.000 0.623 267 A CB -0.915 18.075 19.000 -0.016 0.000 0.826 267 A HN 0.469 nan 8.150 nan 0.000 0.444 268 N N -0.549 118.140 118.700 -0.018 0.000 2.223 268 N HA -0.121 4.619 4.740 -0.001 0.000 0.185 268 N C 1.560 177.057 175.510 -0.022 0.000 1.016 268 N CA 1.443 54.484 53.050 -0.015 0.000 0.863 268 N CB -0.773 37.709 38.487 -0.008 0.000 0.983 268 N HN 0.538 nan 8.380 nan 0.000 0.429 269 C N 0.464 119.749 119.300 -0.024 0.000 2.446 269 C HA 0.049 4.508 4.460 -0.001 0.000 0.277 269 C C 1.553 176.517 174.990 -0.044 0.000 1.275 269 C CA -0.261 58.740 59.018 -0.028 0.000 1.727 269 C CB -0.934 26.792 27.740 -0.023 0.000 2.010 269 C HN 0.320 nan 8.230 nan 0.000 0.486 273 E N 0.236 120.387 120.200 -0.082 0.000 2.451 273 E HA 0.465 4.814 4.350 -0.001 0.000 0.194 273 E C 0.819 177.359 176.600 -0.101 0.000 1.027 273 E CA 0.521 56.879 56.400 -0.069 0.000 0.914 273 E CB 0.526 30.191 29.700 -0.059 0.000 1.054 273 E HN 1.412 nan 8.360 nan 0.000 0.461 274 A N 0.994 123.701 122.820 -0.188 0.000 2.905 274 A HA -0.214 4.105 4.320 -0.001 0.000 0.260 274 A C 0.393 177.757 177.584 -0.368 0.000 1.398 274 A CA 0.627 52.510 52.037 -0.257 0.000 0.840 274 A CB -2.471 16.548 19.000 0.031 0.000 1.059 274 A HN 0.301 nan 8.150 nan 0.000 0.647 275 I N 0.885 121.192 120.570 -0.439 0.000 2.377 275 I HA 0.282 4.451 4.170 -0.001 0.000 0.282 275 I C 1.207 177.144 176.117 -0.300 0.000 1.091 275 I CA -0.554 60.605 61.300 -0.235 0.000 1.207 275 I CB 0.300 38.224 38.000 -0.127 0.000 1.429 275 I HN 0.364 nan 8.210 nan 0.000 0.491 276 H N 4.092 123.176 119.070 0.023 0.000 2.639 276 H HA 0.216 4.771 4.556 -0.001 0.000 0.267 276 H C -0.332 174.741 175.328 -0.426 0.000 0.958 276 H CA 0.590 56.508 56.048 -0.217 0.000 1.221 276 H CB 0.525 30.103 29.762 -0.307 0.000 1.446 276 H HN 0.363 nan 8.280 nan 0.000 0.512 277 Y N -0.801 119.631 120.300 0.218 0.000 2.633 277 Y HA 0.245 4.794 4.550 -0.001 0.000 0.339 277 Y C 1.500 177.469 175.900 0.115 0.000 1.045 277 Y CA -0.854 57.367 58.100 0.202 0.000 1.098 277 Y CB 1.460 40.119 38.460 0.333 0.000 1.296 277 Y HN -0.270 nan 8.280 nan 0.000 0.494 278 I N 0.761 121.488 120.570 0.262 0.000 2.264 278 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 278 I C 2.200 178.315 176.117 -0.004 0.000 1.111 278 I CA 1.881 63.245 61.300 0.106 0.000 1.382 278 I CB -0.495 37.565 38.000 0.099 0.000 1.060 278 I HN 0.986 nan 8.210 nan 0.000 0.418 279 G N 0.283 109.072 108.800 -0.018 0.000 2.422 279 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.218 279 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.218 279 G C 1.301 175.694 174.900 -0.845 0.000 1.146 279 G CA 0.742 45.466 45.100 -0.627 0.000 0.769 279 G HN 0.302 nan 8.290 nan 0.000 0.547 280 D N 0.111 120.308 120.400 -0.340 0.000 2.097 280 D HA -0.096 4.543 4.640 -0.001 0.000 0.195 280 D C 2.419 178.622 176.300 -0.162 0.000 0.989 280 D CA 0.772 54.676 54.000 -0.160 0.000 0.827 280 D CB -0.166 40.718 40.800 0.140 0.000 0.966 280 D HN 0.259 nan 8.370 nan 0.000 0.456 281 L N 1.252 122.413 121.223 -0.105 0.000 2.005 281 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 281 L C 2.423 179.229 176.870 -0.107 0.000 1.072 281 L CA 1.338 56.128 54.840 -0.084 0.000 0.744 281 L CB -0.734 41.296 42.059 -0.048 0.000 0.895 281 L HN 0.007 nan 8.230 nan 0.000 0.433 282 V N -2.514 117.322 119.914 -0.131 0.000 3.026 282 V HA -0.218 3.901 4.120 -0.001 0.000 0.265 282 V C 1.922 177.934 176.094 -0.137 0.000 1.121 282 V CA 1.712 63.941 62.300 -0.119 0.000 1.142 282 V CB -1.102 30.653 31.823 -0.114 0.000 0.730 282 V HN 0.685 nan 8.190 nan 0.000 0.503 283 Q N -0.180 119.507 119.800 -0.188 0.000 2.402 283 Q HA 0.167 4.507 4.340 -0.001 0.000 0.206 283 Q C 0.518 176.451 176.000 -0.111 0.000 0.919 283 Q CA -0.046 55.652 55.803 -0.175 0.000 0.923 283 Q CB 0.256 28.832 28.738 -0.270 0.000 1.048 283 Q HN 0.540 nan 8.270 nan 0.000 0.515 284 R N 1.637 122.080 120.500 -0.095 0.000 2.615 284 R HA 0.187 4.526 4.340 -0.001 0.000 0.270 284 R C 0.480 176.750 176.300 -0.051 0.000 1.081 284 R CA 0.158 56.220 56.100 -0.063 0.000 1.154 284 R CB 0.265 30.531 30.300 -0.056 0.000 1.063 284 R HN 0.084 nan 8.270 nan 0.000 0.519 285 T N -3.321 111.210 114.554 -0.038 0.000 2.943 285 T HA 0.172 4.522 4.350 -0.001 0.000 0.284 285 T C 1.116 175.800 174.700 -0.026 0.000 1.015 285 T CA -0.873 61.209 62.100 -0.031 0.000 1.042 285 T CB 1.794 70.647 68.868 -0.024 0.000 1.055 285 T HN 0.628 nan 8.240 nan 0.000 0.500 286 E N 0.404 120.591 120.200 -0.023 0.000 2.077 286 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 286 E C 1.830 178.420 176.600 -0.017 0.000 0.989 286 E CA 1.183 57.571 56.400 -0.020 0.000 0.800 286 E CB -0.279 29.410 29.700 -0.017 0.000 0.746 286 E HN 0.549 nan 8.360 nan 0.000 0.452 287 V N 1.435 121.340 119.914 -0.015 0.000 2.343 287 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 287 V C 2.475 178.561 176.094 -0.013 0.000 1.051 287 V CA 2.303 64.595 62.300 -0.013 0.000 1.036 287 V CB -0.746 31.071 31.823 -0.011 0.000 0.654 287 V HN 0.418 nan 8.190 nan 0.000 0.451 288 E N 0.216 120.407 120.200 -0.016 0.000 2.106 288 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 288 E C 2.198 178.788 176.600 -0.018 0.000 0.984 288 E CA 1.226 57.617 56.400 -0.016 0.000 0.806 288 E CB -0.117 29.572 29.700 -0.019 0.000 0.750 288 E HN 0.594 nan 8.360 nan 0.000 0.458 289 L N 0.765 121.976 121.223 -0.021 0.000 2.156 289 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 289 L C 1.574 178.434 176.870 -0.018 0.000 1.095 289 L CA 0.187 55.014 54.840 -0.022 0.000 0.770 289 L CB -0.226 41.818 42.059 -0.025 0.000 0.914 289 L HN 0.169 nan 8.230 nan 0.000 0.439 293 P HA -0.007 nan 4.420 nan 0.000 0.215 293 P C 0.655 177.950 177.300 -0.008 0.000 1.157 293 P CA 1.496 64.592 63.100 -0.007 0.000 0.874 293 P CB -0.155 31.541 31.700 -0.006 0.000 0.790 294 N N -1.946 116.748 118.700 -0.010 0.000 2.187 294 N HA 0.172 4.911 4.740 -0.001 0.000 0.212 294 N C -0.228 175.275 175.510 -0.011 0.000 1.152 294 N CA -0.030 53.014 53.050 -0.010 0.000 0.872 294 N CB 0.191 38.672 38.487 -0.010 0.000 1.025 294 N HN 0.083 nan 8.380 nan 0.000 0.514 295 L N 0.834 122.049 121.223 -0.013 0.000 2.287 295 L HA 0.631 4.970 4.340 -0.001 0.000 0.287 295 L C 0.630 177.493 176.870 -0.011 0.000 1.022 295 L CA -0.854 53.978 54.840 -0.014 0.000 0.814 295 L CB 1.492 43.541 42.059 -0.017 0.000 1.217 295 L HN 0.108 nan 8.230 nan 0.000 0.420 300 L N 2.577 123.793 121.223 -0.013 0.000 2.046 300 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 300 L C 2.374 179.237 176.870 -0.012 0.000 1.077 300 L CA 2.140 56.971 54.840 -0.014 0.000 0.747 300 L CB -1.792 40.259 42.059 -0.013 0.000 0.896 300 L HN 0.399 nan 8.230 nan 0.000 0.432 301 T N -0.868 113.680 114.554 -0.010 0.000 2.720 301 T HA -0.230 4.119 4.350 -0.001 0.000 0.268 301 T C 1.797 176.492 174.700 -0.009 0.000 1.037 301 T CA 1.488 63.583 62.100 -0.009 0.000 1.144 301 T CB -0.044 68.820 68.868 -0.007 0.000 0.864 301 T HN 0.376 nan 8.240 nan 0.000 0.444 302 E N 0.340 120.534 120.200 -0.009 0.000 2.051 302 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 302 E C 0.884 177.479 176.600 -0.009 0.000 0.991 302 E CA 0.589 56.984 56.400 -0.008 0.000 0.799 302 E CB -0.135 29.560 29.700 -0.008 0.000 0.748 302 E HN 0.453 nan 8.360 nan 0.000 0.449 306 V N 1.627 121.538 119.914 -0.005 0.000 2.515 306 V HA -0.093 4.026 4.120 -0.001 0.000 0.250 306 V C 2.426 178.518 176.094 -0.002 0.000 1.058 306 V CA 1.325 63.623 62.300 -0.003 0.000 1.064 306 V CB -0.390 31.431 31.823 -0.003 0.000 0.675 306 V HN 0.200 nan 8.190 nan 0.000 0.461 307 L N 0.058 121.278 121.223 -0.005 0.000 2.044 307 L HA -0.073 4.266 4.340 -0.001 0.000 0.205 307 L C 2.765 179.632 176.870 -0.005 0.000 1.075 307 L CA 1.458 56.295 54.840 -0.006 0.000 0.747 307 L CB -0.772 41.279 42.059 -0.013 0.000 0.903 307 L HN 0.342 nan 8.230 nan 0.000 0.435 308 A N 0.280 123.097 122.820 -0.005 0.000 1.940 308 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 308 A C 2.437 180.020 177.584 -0.001 0.000 1.176 308 A CA 1.951 53.985 52.037 -0.004 0.000 0.631 308 A CB -0.717 18.280 19.000 -0.005 0.000 0.814 308 A HN 0.539 nan 8.150 nan 0.000 0.446 309 S N -0.640 115.060 115.700 -0.000 0.000 2.500 309 S HA -0.072 4.398 4.470 -0.001 0.000 0.239 309 S C 1.379 175.981 174.600 0.004 0.000 0.989 309 S CA 1.020 59.221 58.200 0.002 0.000 0.951 309 S CB -0.257 62.944 63.200 0.002 0.000 0.759 309 S HN 0.641 nan 8.310 nan 0.000 0.523 310 R N 0.255 120.758 120.500 0.005 0.000 2.577 310 R HA 0.356 4.696 4.340 -0.001 0.000 0.344 310 R C 1.086 177.390 176.300 0.008 0.000 1.037 310 R CA 0.240 56.345 56.100 0.008 0.000 1.102 310 R CB 0.441 30.748 30.300 0.012 0.000 1.313 310 R HN 0.464 nan 8.270 nan 0.000 0.561 311 G N 1.470 110.273 108.800 0.004 0.000 2.143 311 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 311 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 311 G C 0.032 174.932 174.900 0.000 0.000 0.991 311 G CA 0.112 45.214 45.100 0.003 0.000 0.689 311 G HN 0.164 nan 8.290 nan 0.000 0.522 312 L N -0.166 121.056 121.223 -0.002 0.000 2.298 312 L HA 0.909 5.248 4.340 -0.001 0.000 0.268 312 L C 0.759 177.621 176.870 -0.014 0.000 1.010 312 L CA -0.351 54.484 54.840 -0.009 0.000 0.812 312 L CB 2.047 44.100 42.059 -0.009 0.000 1.331 312 L HN 0.529 nan 8.230 nan 0.000 0.450 313 S N -0.587 115.100 115.700 -0.021 0.000 2.752 313 S HA 0.639 5.108 4.470 -0.001 0.000 0.284 313 S C -1.035 173.545 174.600 -0.034 0.000 1.189 313 S CA -0.950 57.236 58.200 -0.024 0.000 0.835 313 S CB 1.070 64.258 63.200 -0.021 0.000 1.192 313 S HN 0.418 nan 8.310 nan 0.000 0.506 314 L N 0.852 122.055 121.223 -0.033 0.000 2.431 314 L HA 0.622 4.962 4.340 -0.001 0.000 0.260 314 L C 1.517 178.362 176.870 -0.042 0.000 1.098 314 L CA 0.059 54.874 54.840 -0.041 0.000 0.800 314 L CB 0.521 42.559 42.059 -0.035 0.000 1.210 314 L HN 1.346 nan 8.230 nan 0.000 0.465 315 G N 1.632 110.402 108.800 -0.049 0.000 2.249 315 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.273 315 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.273 315 G C 0.071 174.943 174.900 -0.046 0.000 1.036 315 G CA 0.017 45.090 45.100 -0.045 0.000 0.824 315 G HN 0.411 nan 8.290 nan 0.000 0.504 316 M N -0.389 119.174 119.600 -0.060 0.000 2.211 316 M HA 0.292 4.772 4.480 -0.001 0.000 0.356 316 M C 0.931 177.191 176.300 -0.066 0.000 1.216 316 M CA -0.195 55.071 55.300 -0.057 0.000 1.134 316 M CB 1.014 33.576 32.600 -0.064 0.000 1.564 316 M HN 0.226 nan 8.290 nan 0.000 0.463 317 R N 2.518 122.993 120.500 -0.043 0.000 2.254 317 R HA 0.544 4.883 4.340 -0.001 0.000 0.318 317 R C -1.551 174.735 176.300 -0.024 0.000 1.031 317 R CA -0.593 55.486 56.100 -0.035 0.000 0.905 317 R CB 0.732 31.023 30.300 -0.015 0.000 1.050 317 R HN 0.500 nan 8.270 nan 0.000 0.456 318 L N 2.659 123.867 121.223 -0.026 0.000 2.322 318 L HA 0.455 4.794 4.340 -0.001 0.000 0.269 318 L C -0.224 176.688 176.870 0.071 0.000 1.012 318 L CA -0.385 54.464 54.840 0.016 0.000 0.815 318 L CB 1.904 43.949 42.059 -0.023 0.000 1.295 318 L HN 0.635 nan 8.230 nan 0.000 0.438 319 E N 1.625 121.889 120.200 0.108 0.000 2.212 319 E HA 0.384 4.734 4.350 -0.001 0.000 0.268 319 E C -0.795 175.900 176.600 0.158 0.000 0.902 319 E CA -0.640 55.831 56.400 0.118 0.000 0.779 319 E CB 1.117 30.873 29.700 0.094 0.000 1.172 319 E HN 0.512 nan 8.360 nan 0.000 0.409 320 N N 2.196 120.979 118.700 0.139 0.000 2.708 320 N HA -0.192 4.547 4.740 -0.001 0.000 0.255 320 N C -1.372 174.229 175.510 0.152 0.000 1.046 320 N CA 0.714 53.832 53.050 0.112 0.000 0.715 320 N CB -0.642 37.900 38.487 0.091 0.000 0.895 320 N HN 0.565 nan 8.380 nan 0.000 0.545 321 W N 2.236 123.531 121.300 -0.010 0.000 2.606 321 W HA 0.479 5.139 4.660 -0.000 0.000 0.332 321 W C -1.996 174.509 176.519 -0.023 0.000 1.052 321 W CA -1.005 56.327 57.345 -0.022 0.000 1.223 321 W CB 1.104 30.559 29.460 -0.007 0.000 1.383 321 W HN 0.035 nan 8.180 nan 0.000 0.524 322 P HA 0.433 nan 4.420 nan 0.000 0.280 322 P C -2.560 174.200 177.300 -0.900 0.000 1.272 322 P CA -1.082 61.054 63.100 -1.607 0.000 0.819 322 P CB 0.112 31.120 31.700 -1.155 0.000 1.122 323 P HA 0.078 nan 4.420 nan 0.000 0.270 323 P C -0.344 176.712 177.300 -0.406 0.000 1.216 323 P CA 0.118 62.888 63.100 -0.551 0.000 0.788 323 P CB -0.010 31.358 31.700 -0.553 0.000 0.883 324 A N 1.495 124.130 122.820 -0.307 0.000 2.386 324 A HA 0.535 4.854 4.320 -0.001 0.000 0.248 324 A C 0.375 177.836 177.584 -0.205 0.000 1.082 324 A CA 0.345 52.241 52.037 -0.235 0.000 0.789 324 A CB -0.220 18.653 19.000 -0.212 0.000 1.025 324 A HN 0.606 nan 8.150 nan 0.000 0.490 325 S N 0.489 116.092 115.700 -0.162 0.000 2.638 325 S HA 0.669 5.138 4.470 -0.001 0.000 0.274 325 S C -0.709 173.833 174.600 -0.096 0.000 1.157 325 S CA -0.721 57.401 58.200 -0.130 0.000 0.826 325 S CB 0.636 63.756 63.200 -0.133 0.000 1.139 325 S HN 0.586 nan 8.310 nan 0.000 0.474 326 I N 2.237 122.761 120.570 -0.077 0.000 2.396 326 I HA 0.436 4.606 4.170 -0.001 0.000 0.289 326 I C 0.986 177.072 176.117 -0.053 0.000 1.056 326 I CA -0.350 60.915 61.300 -0.059 0.000 1.365 326 I CB 0.806 38.778 38.000 -0.047 0.000 1.407 326 I HN 0.887 nan 8.210 nan 0.000 0.509 327 A N 6.484 129.275 122.820 -0.048 0.000 2.483 327 A HA 0.108 4.428 4.320 -0.001 0.000 0.238 327 A C 0.235 177.799 177.584 -0.034 0.000 1.070 327 A CA -0.301 51.711 52.037 -0.042 0.000 0.770 327 A CB 0.079 19.056 19.000 -0.038 0.000 1.008 327 A HN 0.724 nan 8.150 nan 0.000 0.497 328 D N 0.727 121.108 120.400 -0.031 0.000 2.414 328 D HA 0.276 4.915 4.640 -0.001 0.000 0.251 328 D C 0.231 176.519 176.300 -0.021 0.000 1.252 328 D CA 0.280 54.265 54.000 -0.025 0.000 0.999 328 D CB 0.595 41.381 40.800 -0.023 0.000 1.093 328 D HN 0.686 nan 8.370 nan 0.000 0.515 329 E N 0.000 120.189 120.200 -0.018 0.000 2.725 329 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 329 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 329 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 329 E HN 0.000 nan 8.360 nan 0.000 0.440