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_C 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 0.000 176.932 177.300 -0.613 0.000 1.155 247 P CA 0.000 62.908 63.100 -0.320 0.000 0.800 247 P CB 0.000 31.541 31.700 -0.265 0.000 0.726 248 E N 1.454 121.314 120.200 -0.567 0.000 2.199 248 E HA 0.611 4.962 4.350 0.002 0.000 0.269 248 E C -0.846 175.461 176.600 -0.487 0.000 0.899 248 E CA -0.199 55.885 56.400 -0.527 0.000 0.772 248 E CB 1.805 31.377 29.700 -0.213 0.000 1.155 248 E HN 0.355 nan 8.360 nan 0.000 0.408 249 F N 0.155 120.116 119.950 0.019 0.000 2.661 249 F HA 0.428 4.956 4.527 0.001 0.000 0.347 249 F C 0.454 176.273 175.800 0.031 0.000 1.086 249 F CA -1.031 56.985 58.000 0.027 0.000 1.016 249 F CB 1.685 40.700 39.000 0.025 0.000 1.368 249 F HN 0.081 nan 8.300 nan 0.000 0.505 250 D N 1.128 121.686 120.400 0.264 0.000 2.404 250 D HA 0.214 4.855 4.640 0.002 0.000 0.267 250 D C -2.123 174.264 176.300 0.144 0.000 1.194 250 D CA -1.102 52.992 54.000 0.156 0.000 0.910 250 D CB 1.507 42.378 40.800 0.118 0.000 1.090 250 D HN 0.078 nan 8.370 nan 0.000 0.511 251 P HA -0.092 nan 4.420 nan 0.000 0.218 251 P C 1.626 178.986 177.300 0.099 0.000 1.146 251 P CA 0.388 63.551 63.100 0.105 0.000 0.813 251 P CB 0.651 32.405 31.700 0.091 0.000 0.778 252 I N -0.981 119.645 120.570 0.093 0.000 2.567 252 I HA -0.189 3.982 4.170 0.002 0.000 0.257 252 I C 1.573 177.757 176.117 0.111 0.000 1.184 252 I CA 1.023 62.375 61.300 0.088 0.000 1.451 252 I CB -0.101 37.938 38.000 0.065 0.000 1.089 252 I HN -0.099 nan 8.210 nan 0.000 0.441 253 L N -0.052 121.250 121.223 0.132 0.000 2.376 253 L HA -0.143 4.198 4.340 0.002 0.000 0.219 253 L C 2.171 179.219 176.870 0.298 0.000 1.133 253 L CA 0.684 55.630 54.840 0.178 0.000 0.816 253 L CB -0.265 41.917 42.059 0.205 0.000 0.933 253 L HN 0.352 nan 8.230 nan 0.000 0.449 254 L N -0.690 120.658 121.223 0.208 0.000 2.477 254 L HA 0.112 4.453 4.340 0.002 0.000 0.220 254 L C 1.210 178.217 176.870 0.228 0.000 1.106 254 L CA 0.071 54.990 54.840 0.131 0.000 0.851 254 L CB 0.168 42.236 42.059 0.015 0.000 0.994 254 L HN 0.131 nan 8.230 nan 0.000 0.462 255 R N 1.130 121.766 120.500 0.228 0.000 2.623 255 R HA 0.098 4.439 4.340 0.002 0.000 0.271 255 R C -2.216 174.278 176.300 0.322 0.000 1.043 255 R CA -1.587 54.650 56.100 0.228 0.000 1.083 255 R CB -0.156 30.227 30.300 0.139 0.000 0.974 255 R HN 0.005 nan 8.270 nan 0.000 0.436 256 P HA -0.087 nan 4.420 nan 0.000 0.270 256 P C 0.907 178.233 177.300 0.043 0.000 1.223 256 P CA -0.100 63.040 63.100 0.066 0.000 0.785 256 P CB 0.541 32.240 31.700 -0.002 0.000 0.923 257 V N -1.261 118.645 119.914 -0.014 0.000 2.720 257 V HA -0.215 3.906 4.120 0.002 0.000 0.256 257 V C 1.153 177.246 176.094 -0.001 0.000 1.082 257 V CA 1.906 64.206 62.300 -0.001 0.000 1.101 257 V CB -1.367 30.440 31.823 -0.027 0.000 0.693 257 V HN 0.282 nan 8.190 nan 0.000 0.479 258 D N 0.907 121.303 120.400 -0.007 0.000 2.264 258 D HA -0.100 4.541 4.640 0.002 0.000 0.208 258 D C 1.649 177.955 176.300 0.010 0.000 0.966 258 D CA 1.358 55.358 54.000 -0.002 0.000 0.864 258 D CB -0.360 40.437 40.800 -0.005 0.000 0.933 258 D HN 0.510 nan 8.370 nan 0.000 0.499 259 D N -0.327 120.086 120.400 0.022 0.000 2.348 259 D HA -0.024 4.617 4.640 0.002 0.000 0.216 259 D C 1.897 178.211 176.300 0.023 0.000 0.970 259 D CA 0.170 54.187 54.000 0.028 0.000 0.889 259 D CB 0.017 40.844 40.800 0.045 0.000 0.912 259 D HN 0.286 nan 8.370 nan 0.000 0.524 260 L N 0.109 121.343 121.223 0.018 0.000 2.418 260 L HA 0.032 4.373 4.340 0.002 0.000 0.218 260 L C 0.263 177.137 176.870 0.007 0.000 1.125 260 L CA 0.330 55.177 54.840 0.012 0.000 0.835 260 L CB -0.234 41.829 42.059 0.007 0.000 0.953 260 L HN -0.011 nan 8.230 nan 0.000 0.454 261 E N 0.593 120.796 120.200 0.006 0.000 2.416 261 E HA -0.206 4.145 4.350 0.002 0.000 0.249 261 E C -0.149 176.451 176.600 0.000 0.000 1.124 261 E CA -0.017 56.385 56.400 0.003 0.000 0.732 261 E CB -1.604 28.099 29.700 0.005 0.000 1.286 261 E HN 0.416 nan 8.360 nan 0.000 0.394 262 L N 0.381 121.603 121.223 -0.002 0.000 2.476 262 L HA 0.185 4.526 4.340 0.002 0.000 0.255 262 L C 1.601 178.468 176.870 -0.005 0.000 1.218 262 L CA 0.265 55.102 54.840 -0.005 0.000 0.819 262 L CB 0.233 42.287 42.059 -0.009 0.000 1.119 262 L HN 0.165 nan 8.230 nan 0.000 0.485 263 T N -2.133 112.417 114.554 -0.006 0.000 2.903 263 T HA 0.056 4.407 4.350 0.002 0.000 0.314 263 T C 1.261 175.957 174.700 -0.007 0.000 1.078 263 T CA -0.817 61.280 62.100 -0.006 0.000 1.114 263 T CB 0.863 69.728 68.868 -0.006 0.000 0.987 263 T HN 0.294 nan 8.240 nan 0.000 0.548 264 V N 2.180 122.091 119.914 -0.006 0.000 2.380 264 V HA -0.213 3.908 4.120 0.002 0.000 0.251 264 V C 2.943 179.032 176.094 -0.008 0.000 1.063 264 V CA 2.387 64.683 62.300 -0.006 0.000 1.055 264 V CB -1.111 30.709 31.823 -0.004 0.000 0.657 264 V HN 0.983 nan 8.190 nan 0.000 0.455 265 R N 0.028 120.523 120.500 -0.008 0.000 2.070 265 R HA -0.155 4.186 4.340 0.002 0.000 0.233 265 R C 2.496 178.788 176.300 -0.013 0.000 1.137 265 R CA 2.039 58.133 56.100 -0.009 0.000 0.945 265 R CB -0.378 29.918 30.300 -0.008 0.000 0.845 265 R HN 0.494 nan 8.270 nan 0.000 0.430 266 S N 0.595 116.287 115.700 -0.013 0.000 2.356 266 S HA -0.127 4.344 4.470 0.002 0.000 0.223 266 S C 2.019 176.606 174.600 -0.022 0.000 1.032 266 S CA 1.199 59.389 58.200 -0.017 0.000 1.005 266 S CB -0.284 62.907 63.200 -0.016 0.000 0.867 266 S HN 0.583 nan 8.310 nan 0.000 0.449 267 A N 2.696 125.505 122.820 -0.019 0.000 1.883 267 A HA -0.184 4.137 4.320 0.002 0.000 0.217 267 A C 1.919 179.488 177.584 -0.026 0.000 1.186 267 A CA 1.819 53.843 52.037 -0.023 0.000 0.624 267 A CB -0.813 18.177 19.000 -0.016 0.000 0.822 267 A HN 0.457 nan 8.150 nan 0.000 0.444 268 N N -0.294 118.395 118.700 -0.019 0.000 2.166 268 N HA -0.127 4.614 4.740 0.002 0.000 0.186 268 N C 1.654 177.150 175.510 -0.024 0.000 1.019 268 N CA 1.468 54.508 53.050 -0.016 0.000 0.856 268 N CB -0.955 37.527 38.487 -0.009 0.000 0.993 268 N HN 0.534 nan 8.380 nan 0.000 0.426 269 C N 0.914 120.198 119.300 -0.026 0.000 2.429 269 C HA 0.025 4.486 4.460 0.002 0.000 0.277 269 C C 1.667 176.630 174.990 -0.046 0.000 1.262 269 C CA -0.201 58.800 59.018 -0.029 0.000 1.733 269 C CB -0.933 26.792 27.740 -0.025 0.000 2.010 269 C HN 0.303 nan 8.230 nan 0.000 0.483 273 E N 0.353 120.502 120.200 -0.084 0.000 2.437 273 E HA 0.469 4.820 4.350 0.002 0.000 0.195 273 E C 0.770 177.309 176.600 -0.102 0.000 1.029 273 E CA 0.481 56.839 56.400 -0.069 0.000 0.948 273 E CB 0.501 30.166 29.700 -0.058 0.000 1.082 273 E HN 1.394 nan 8.360 nan 0.000 0.456 274 A N 0.945 123.655 122.820 -0.185 0.000 2.860 274 A HA -0.217 4.104 4.320 0.002 0.000 0.267 274 A C 0.423 177.774 177.584 -0.389 0.000 1.421 274 A CA 0.620 52.495 52.037 -0.270 0.000 0.831 274 A CB -2.452 16.565 19.000 0.027 0.000 1.041 274 A HN 0.324 nan 8.150 nan 0.000 0.623 275 I N 0.938 121.248 120.570 -0.433 0.000 2.316 275 I HA 0.263 4.434 4.170 0.002 0.000 0.286 275 I C 1.239 177.168 176.117 -0.314 0.000 1.107 275 I CA -0.519 60.634 61.300 -0.246 0.000 1.219 275 I CB 0.241 38.160 38.000 -0.135 0.000 1.455 275 I HN 0.362 nan 8.210 nan 0.000 0.498 276 H N 4.258 123.326 119.070 -0.003 0.000 2.639 276 H HA 0.208 4.765 4.556 0.002 0.000 0.267 276 H C -0.327 174.748 175.328 -0.422 0.000 0.958 276 H CA 0.570 56.476 56.048 -0.237 0.000 1.221 276 H CB 0.539 30.091 29.762 -0.350 0.000 1.446 276 H HN 0.363 nan 8.280 nan 0.000 0.512 277 Y N -0.657 119.773 120.300 0.217 0.000 2.602 277 Y HA 0.255 4.806 4.550 0.001 0.000 0.342 277 Y C 1.496 177.454 175.900 0.097 0.000 1.029 277 Y CA -0.841 57.378 58.100 0.198 0.000 1.080 277 Y CB 1.488 40.155 38.460 0.345 0.000 1.284 277 Y HN -0.255 nan 8.280 nan 0.000 0.485 278 I N 0.719 121.437 120.570 0.246 0.000 2.454 278 I HA -0.196 3.975 4.170 0.002 0.000 0.254 278 I C 2.148 178.246 176.117 -0.031 0.000 1.156 278 I CA 1.682 63.034 61.300 0.088 0.000 1.433 278 I CB -0.469 37.583 38.000 0.087 0.000 1.082 278 I HN 0.975 nan 8.210 nan 0.000 0.432 279 G N 0.558 109.316 108.800 -0.070 0.000 2.402 279 G HA2 -0.218 3.743 3.960 0.002 0.000 0.216 279 G HA3 -0.218 3.743 3.960 0.002 0.000 0.216 279 G C 1.273 175.648 174.900 -0.875 0.000 1.162 279 G CA 0.700 45.394 45.100 -0.676 0.000 0.777 279 G HN 0.286 nan 8.290 nan 0.000 0.539 280 D N 0.252 120.390 120.400 -0.437 0.000 2.097 280 D HA -0.103 4.538 4.640 0.002 0.000 0.195 280 D C 2.417 178.601 176.300 -0.193 0.000 0.989 280 D CA 0.692 54.553 54.000 -0.232 0.000 0.827 280 D CB -0.342 40.515 40.800 0.094 0.000 0.966 280 D HN 0.221 nan 8.370 nan 0.000 0.456 281 L N 1.405 122.554 121.223 -0.123 0.000 1.994 281 L HA -0.148 4.193 4.340 0.002 0.000 0.208 281 L C 2.431 179.232 176.870 -0.114 0.000 1.071 281 L CA 1.544 56.327 54.840 -0.094 0.000 0.745 281 L CB -0.925 41.100 42.059 -0.057 0.000 0.892 281 L HN 0.051 nan 8.230 nan 0.000 0.431 282 V N -2.573 117.259 119.914 -0.137 0.000 3.026 282 V HA -0.216 3.905 4.120 0.002 0.000 0.265 282 V C 2.015 178.026 176.094 -0.137 0.000 1.121 282 V CA 1.640 63.868 62.300 -0.120 0.000 1.142 282 V CB -1.043 30.713 31.823 -0.111 0.000 0.730 282 V HN 0.675 nan 8.190 nan 0.000 0.503 283 Q N -0.075 119.611 119.800 -0.190 0.000 2.331 283 Q HA 0.129 4.470 4.340 0.002 0.000 0.203 283 Q C 0.582 176.516 176.000 -0.109 0.000 0.944 283 Q CA 0.116 55.816 55.803 -0.171 0.000 0.892 283 Q CB 0.177 28.762 28.738 -0.254 0.000 0.983 283 Q HN 0.543 nan 8.270 nan 0.000 0.482 284 R N 1.653 122.095 120.500 -0.097 0.000 2.582 284 R HA 0.142 4.483 4.340 0.002 0.000 0.271 284 R C 0.451 176.720 176.300 -0.052 0.000 1.078 284 R CA 0.203 56.264 56.100 -0.065 0.000 1.127 284 R CB 0.229 30.494 30.300 -0.059 0.000 1.038 284 R HN 0.103 nan 8.270 nan 0.000 0.500 285 T N -3.243 111.288 114.554 -0.039 0.000 2.943 285 T HA 0.154 4.505 4.350 0.002 0.000 0.284 285 T C 1.143 175.827 174.700 -0.027 0.000 1.015 285 T CA -0.878 61.203 62.100 -0.031 0.000 1.042 285 T CB 1.825 70.678 68.868 -0.025 0.000 1.055 285 T HN 0.629 nan 8.240 nan 0.000 0.500 286 E N 0.448 120.633 120.200 -0.024 0.000 2.058 286 E HA -0.152 4.199 4.350 0.002 0.000 0.194 286 E C 1.878 178.467 176.600 -0.018 0.000 0.997 286 E CA 1.318 57.706 56.400 -0.020 0.000 0.801 286 E CB -0.235 29.455 29.700 -0.017 0.000 0.746 286 E HN 0.548 nan 8.360 nan 0.000 0.450 287 V N 1.238 121.143 119.914 -0.016 0.000 2.332 287 V HA -0.273 3.848 4.120 0.002 0.000 0.248 287 V C 2.424 178.509 176.094 -0.014 0.000 1.055 287 V CA 2.322 64.614 62.300 -0.013 0.000 1.038 287 V CB -0.630 31.186 31.823 -0.012 0.000 0.651 287 V HN 0.384 nan 8.190 nan 0.000 0.450 288 E N -0.119 120.071 120.200 -0.016 0.000 2.077 288 E HA -0.198 4.153 4.350 0.002 0.000 0.193 288 E C 2.233 178.822 176.600 -0.019 0.000 0.989 288 E CA 1.269 57.659 56.400 -0.017 0.000 0.800 288 E CB -0.094 29.594 29.700 -0.020 0.000 0.746 288 E HN 0.565 nan 8.360 nan 0.000 0.452 289 L N 0.648 121.858 121.223 -0.022 0.000 2.056 289 L HA -0.065 4.276 4.340 0.002 0.000 0.207 289 L C 1.571 178.430 176.870 -0.019 0.000 1.078 289 L CA 0.294 55.120 54.840 -0.023 0.000 0.749 289 L CB -0.307 41.736 42.059 -0.027 0.000 0.901 289 L HN 0.160 nan 8.230 nan 0.000 0.433 293 P HA 0.043 nan 4.420 nan 0.000 0.215 293 P C 1.358 178.653 177.300 -0.009 0.000 1.163 293 P CA 2.338 65.433 63.100 -0.008 0.000 0.894 293 P CB -0.198 31.497 31.700 -0.008 0.000 0.791 294 N N -1.405 117.288 118.700 -0.011 0.000 2.200 294 N HA 0.237 4.978 4.740 0.002 0.000 0.224 294 N C 0.202 175.705 175.510 -0.012 0.000 1.179 294 N CA -0.175 52.869 53.050 -0.011 0.000 0.877 294 N CB -0.222 38.259 38.487 -0.010 0.000 1.072 294 N HN 0.012 nan 8.380 nan 0.000 0.519 295 L N 1.156 122.371 121.223 -0.014 0.000 2.282 295 L HA 0.711 5.052 4.340 0.002 0.000 0.288 295 L C 0.793 177.656 176.870 -0.012 0.000 1.033 295 L CA -0.913 53.919 54.840 -0.015 0.000 0.807 295 L CB 1.840 43.888 42.059 -0.018 0.000 1.209 295 L HN 0.343 nan 8.230 nan 0.000 0.423 300 L N 2.614 123.829 121.223 -0.013 0.000 2.012 300 L HA -0.103 4.238 4.340 0.002 0.000 0.210 300 L C 2.361 179.224 176.870 -0.013 0.000 1.073 300 L CA 2.260 57.091 54.840 -0.014 0.000 0.748 300 L CB -1.858 40.193 42.059 -0.014 0.000 0.891 300 L HN 0.401 nan 8.230 nan 0.000 0.431 301 T N -0.998 113.549 114.554 -0.011 0.000 2.746 301 T HA -0.227 4.124 4.350 0.002 0.000 0.267 301 T C 1.784 176.478 174.700 -0.009 0.000 1.039 301 T CA 1.465 63.559 62.100 -0.009 0.000 1.142 301 T CB -0.066 68.797 68.868 -0.008 0.000 0.866 301 T HN 0.380 nan 8.240 nan 0.000 0.444 302 E N 0.445 120.639 120.200 -0.009 0.000 2.058 302 E HA -0.097 4.254 4.350 0.002 0.000 0.194 302 E C 0.873 177.467 176.600 -0.010 0.000 0.997 302 E CA 0.604 56.999 56.400 -0.008 0.000 0.801 302 E CB -0.171 29.524 29.700 -0.008 0.000 0.746 302 E HN 0.450 nan 8.360 nan 0.000 0.450 306 V N 1.679 121.589 119.914 -0.005 0.000 2.407 306 V HA -0.147 3.974 4.120 0.002 0.000 0.248 306 V C 2.476 178.568 176.094 -0.003 0.000 1.055 306 V CA 1.481 63.779 62.300 -0.003 0.000 1.049 306 V CB -0.440 31.381 31.823 -0.004 0.000 0.662 306 V HN 0.201 nan 8.190 nan 0.000 0.455 307 L N 0.001 121.220 121.223 -0.007 0.000 2.027 307 L HA -0.112 4.229 4.340 0.002 0.000 0.206 307 L C 2.736 179.603 176.870 -0.005 0.000 1.074 307 L CA 1.571 56.406 54.840 -0.008 0.000 0.745 307 L CB -0.798 41.252 42.059 -0.014 0.000 0.898 307 L HN 0.349 nan 8.230 nan 0.000 0.433 308 A N -0.041 122.776 122.820 -0.006 0.000 2.024 308 A HA -0.226 4.095 4.320 0.002 0.000 0.220 308 A C 2.457 180.040 177.584 -0.002 0.000 1.164 308 A CA 1.872 53.906 52.037 -0.005 0.000 0.643 308 A CB -0.661 18.336 19.000 -0.005 0.000 0.806 308 A HN 0.543 nan 8.150 nan 0.000 0.451 309 S N -0.587 115.113 115.700 -0.001 0.000 2.474 309 S HA -0.063 4.408 4.470 0.002 0.000 0.235 309 S C 1.449 176.052 174.600 0.004 0.000 0.997 309 S CA 0.906 59.107 58.200 0.002 0.000 0.949 309 S CB -0.247 62.954 63.200 0.002 0.000 0.766 309 S HN 0.637 nan 8.310 nan 0.000 0.517 310 R N 0.152 120.655 120.500 0.004 0.000 2.577 310 R HA 0.335 4.676 4.340 0.002 0.000 0.344 310 R C 1.090 177.394 176.300 0.007 0.000 1.037 310 R CA 0.264 56.369 56.100 0.008 0.000 1.102 310 R CB 0.380 30.687 30.300 0.011 0.000 1.313 310 R HN 0.479 nan 8.270 nan 0.000 0.561 311 G N 1.648 110.450 108.800 0.004 0.000 2.147 311 G HA2 -0.268 3.693 3.960 0.002 0.000 0.244 311 G HA3 -0.268 3.693 3.960 0.002 0.000 0.244 311 G C -0.030 174.870 174.900 0.000 0.000 1.005 311 G CA 0.102 45.204 45.100 0.003 0.000 0.713 311 G HN 0.172 nan 8.290 nan 0.000 0.515 312 L N 0.032 121.253 121.223 -0.003 0.000 2.313 312 L HA 0.887 5.228 4.340 0.002 0.000 0.268 312 L C 0.693 177.555 176.870 -0.014 0.000 1.010 312 L CA -0.342 54.492 54.840 -0.009 0.000 0.814 312 L CB 2.196 44.249 42.059 -0.010 0.000 1.304 312 L HN 0.490 nan 8.230 nan 0.000 0.441 313 S N -0.198 115.489 115.700 -0.021 0.000 2.705 313 S HA 0.671 5.142 4.470 0.002 0.000 0.280 313 S C -0.921 173.659 174.600 -0.034 0.000 1.174 313 S CA -0.996 57.190 58.200 -0.024 0.000 0.823 313 S CB 1.183 64.371 63.200 -0.020 0.000 1.162 313 S HN 0.403 nan 8.310 nan 0.000 0.487 314 L N 0.774 121.977 121.223 -0.033 0.000 2.454 314 L HA 0.621 4.962 4.340 0.002 0.000 0.256 314 L C 1.494 178.339 176.870 -0.041 0.000 1.136 314 L CA 0.054 54.869 54.840 -0.041 0.000 0.804 314 L CB 0.369 42.406 42.059 -0.036 0.000 1.181 314 L HN 1.324 nan 8.230 nan 0.000 0.469 315 G N 1.466 110.238 108.800 -0.047 0.000 2.249 315 G HA2 -0.287 3.674 3.960 0.002 0.000 0.273 315 G HA3 -0.287 3.674 3.960 0.002 0.000 0.273 315 G C 0.005 174.880 174.900 -0.043 0.000 1.036 315 G CA 0.002 45.077 45.100 -0.042 0.000 0.824 315 G HN 0.402 nan 8.290 nan 0.000 0.504 316 M N -0.322 119.244 119.600 -0.057 0.000 2.180 316 M HA 0.314 4.795 4.480 0.002 0.000 0.358 316 M C 0.893 177.156 176.300 -0.060 0.000 1.233 316 M CA -0.378 54.890 55.300 -0.053 0.000 1.114 316 M CB 1.119 33.683 32.600 -0.060 0.000 1.594 316 M HN 0.242 nan 8.290 nan 0.000 0.467 317 R N 2.493 122.970 120.500 -0.037 0.000 2.308 317 R HA 0.544 4.885 4.340 0.002 0.000 0.305 317 R C -1.565 174.724 176.300 -0.018 0.000 1.053 317 R CA -0.513 55.570 56.100 -0.028 0.000 0.957 317 R CB 0.689 30.983 30.300 -0.009 0.000 1.022 317 R HN 0.505 nan 8.270 nan 0.000 0.461 318 L N 2.711 123.924 121.223 -0.016 0.000 2.333 318 L HA 0.434 4.775 4.340 0.002 0.000 0.269 318 L C -0.361 176.552 176.870 0.071 0.000 1.010 318 L CA -0.373 54.479 54.840 0.020 0.000 0.818 318 L CB 2.053 44.101 42.059 -0.019 0.000 1.306 318 L HN 0.653 nan 8.230 nan 0.000 0.430 319 E N 2.054 122.314 120.200 0.100 0.000 2.195 319 E HA 0.366 4.717 4.350 0.002 0.000 0.271 319 E C -0.660 176.019 176.600 0.133 0.000 0.923 319 E CA -0.604 55.860 56.400 0.107 0.000 0.790 319 E CB 0.995 30.750 29.700 0.092 0.000 1.155 319 E HN 0.505 nan 8.360 nan 0.000 0.402 320 N N 2.015 120.780 118.700 0.108 0.000 2.727 320 N HA -0.200 4.541 4.740 0.002 0.000 0.251 320 N C -1.432 174.144 175.510 0.109 0.000 1.040 320 N CA 0.736 53.826 53.050 0.067 0.000 0.712 320 N CB -0.751 37.746 38.487 0.016 0.000 0.912 320 N HN 0.561 nan 8.380 nan 0.000 0.545 321 W N 1.878 123.158 121.300 -0.033 0.000 2.496 321 W HA 0.474 5.134 4.660 0.001 0.000 0.327 321 W C -1.959 174.538 176.519 -0.037 0.000 1.086 321 W CA -1.001 56.320 57.345 -0.039 0.000 1.222 321 W CB 1.095 30.543 29.460 -0.019 0.000 1.304 321 W HN 0.055 nan 8.180 nan 0.000 0.547 322 P HA 0.504 nan 4.420 nan 0.000 0.283 322 P C -2.617 174.110 177.300 -0.956 0.000 1.278 322 P CA -1.383 60.680 63.100 -1.728 0.000 0.834 322 P CB 0.018 30.910 31.700 -1.347 0.000 1.150 323 P HA 0.108 nan 4.420 nan 0.000 0.269 323 P C -0.402 176.646 177.300 -0.420 0.000 1.205 323 P CA 0.145 62.906 63.100 -0.565 0.000 0.780 323 P CB -0.022 31.348 31.700 -0.551 0.000 0.858 324 A N 1.773 124.406 122.820 -0.312 0.000 2.386 324 A HA 0.533 4.854 4.320 0.002 0.000 0.248 324 A C 0.382 177.844 177.584 -0.203 0.000 1.082 324 A CA 0.357 52.252 52.037 -0.237 0.000 0.789 324 A CB -0.213 18.663 19.000 -0.207 0.000 1.025 324 A HN 0.609 nan 8.150 nan 0.000 0.490 325 S N 0.307 115.911 115.700 -0.160 0.000 2.638 325 S HA 0.668 5.139 4.470 0.002 0.000 0.274 325 S C -0.676 173.869 174.600 -0.093 0.000 1.157 325 S CA -0.717 57.407 58.200 -0.126 0.000 0.826 325 S CB 0.658 63.780 63.200 -0.129 0.000 1.139 325 S HN 0.582 nan 8.310 nan 0.000 0.474 326 I N 2.108 122.634 120.570 -0.072 0.000 2.396 326 I HA 0.419 4.590 4.170 0.002 0.000 0.289 326 I C 0.978 177.065 176.117 -0.051 0.000 1.056 326 I CA -0.354 60.913 61.300 -0.055 0.000 1.365 326 I CB 0.812 38.786 38.000 -0.043 0.000 1.407 326 I HN 0.899 nan 8.210 nan 0.000 0.509 327 A N 6.041 128.833 122.820 -0.047 0.000 2.445 327 A HA 0.153 4.474 4.320 0.002 0.000 0.242 327 A C -0.058 177.506 177.584 -0.033 0.000 1.075 327 A CA -0.441 51.571 52.037 -0.041 0.000 0.777 327 A CB 0.096 19.073 19.000 -0.038 0.000 1.013 327 A HN 0.678 nan 8.150 nan 0.000 0.493 328 D N 0.791 121.173 120.400 -0.030 0.000 2.398 328 D HA 0.360 5.001 4.640 0.002 0.000 0.247 328 D C 0.428 176.715 176.300 -0.021 0.000 1.227 328 D CA 0.079 54.064 54.000 -0.024 0.000 0.980 328 D CB 0.446 41.232 40.800 -0.022 0.000 1.106 328 D HN 0.642 nan 8.370 nan 0.000 0.493 329 E N 0.000 120.190 120.200 -0.017 0.000 2.725 329 E HA 0.000 4.351 4.350 0.002 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 -0.013 0.000 0.812 329 E HN 0.000 nan 8.360 nan 0.000 0.440