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_E DATA FIRST_RESID 247 DATA SEQUENCE PEFDPILLRP VDDLELTVRS ANCLXAEAIH YIGDLVQRTE VELLXTPNLG DATA SEQUENCE XXSLTEIXDV LASRGLSLGM RLENWPPASI AD 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 0.000 176.969 177.300 -0.551 0.000 1.155 247 P CA 0.000 62.899 63.100 -0.335 0.000 0.800 247 P CB 0.000 31.490 31.700 -0.350 0.000 0.726 248 E N 1.596 121.436 120.200 -0.599 0.000 2.158 248 E HA 0.628 4.977 4.350 -0.001 0.000 0.271 248 E C -1.217 175.012 176.600 -0.617 0.000 0.911 248 E CA -0.475 55.632 56.400 -0.489 0.000 0.767 248 E CB 0.857 30.429 29.700 -0.213 0.000 1.120 248 E HN 0.288 nan 8.360 nan 0.000 0.405 249 F N 1.236 121.198 119.950 0.019 0.000 2.631 249 F HA 0.424 4.951 4.527 -0.001 0.000 0.350 249 F C 0.098 175.917 175.800 0.032 0.000 1.080 249 F CA -0.982 57.034 58.000 0.027 0.000 1.026 249 F CB 1.495 40.509 39.000 0.024 0.000 1.347 249 F HN 0.265 nan 8.300 nan 0.000 0.501 250 D N 1.145 121.703 120.400 0.263 0.000 2.404 250 D HA 0.218 4.857 4.640 -0.001 0.000 0.267 250 D C -2.116 174.273 176.300 0.147 0.000 1.194 250 D CA -1.079 53.016 54.000 0.160 0.000 0.910 250 D CB 1.574 42.448 40.800 0.123 0.000 1.090 250 D HN 0.092 nan 8.370 nan 0.000 0.511 251 P HA -0.109 nan 4.420 nan 0.000 0.218 251 P C 1.679 179.038 177.300 0.099 0.000 1.146 251 P CA 0.392 63.549 63.100 0.095 0.000 0.813 251 P CB 0.615 32.361 31.700 0.077 0.000 0.778 252 I N -0.982 119.647 120.570 0.098 0.000 2.423 252 I HA -0.223 3.946 4.170 -0.001 0.000 0.254 252 I C 1.651 177.847 176.117 0.131 0.000 1.151 252 I CA 1.220 62.578 61.300 0.097 0.000 1.421 252 I CB -0.159 37.886 38.000 0.074 0.000 1.079 252 I HN -0.102 nan 8.210 nan 0.000 0.431 253 L N 0.111 121.431 121.223 0.161 0.000 2.201 253 L HA -0.198 4.142 4.340 -0.001 0.000 0.212 253 L C 2.362 179.449 176.870 0.362 0.000 1.105 253 L CA 0.978 55.963 54.840 0.242 0.000 0.775 253 L CB -0.419 41.825 42.059 0.308 0.000 0.913 253 L HN 0.364 nan 8.230 nan 0.000 0.440 254 L N -0.512 120.849 121.223 0.229 0.000 2.418 254 L HA 0.036 4.375 4.340 -0.001 0.000 0.218 254 L C 1.163 178.176 176.870 0.237 0.000 1.125 254 L CA 0.212 55.124 54.840 0.120 0.000 0.835 254 L CB 0.103 42.156 42.059 -0.010 0.000 0.953 254 L HN 0.156 nan 8.230 nan 0.000 0.454 255 R N 1.311 121.960 120.500 0.249 0.000 2.543 255 R HA 0.169 4.509 4.340 -0.001 0.000 0.277 255 R C -2.177 174.316 176.300 0.322 0.000 1.074 255 R CA -1.791 54.458 56.100 0.248 0.000 1.076 255 R CB -0.147 30.240 30.300 0.146 0.000 0.993 255 R HN 0.013 nan 8.270 nan 0.000 0.459 256 P HA -0.084 nan 4.420 nan 0.000 0.270 256 P C 0.919 178.238 177.300 0.031 0.000 1.223 256 P CA 0.044 63.154 63.100 0.018 0.000 0.785 256 P CB 0.500 32.163 31.700 -0.062 0.000 0.923 257 V N -2.065 117.837 119.914 -0.019 0.000 2.913 257 V HA -0.132 3.988 4.120 -0.001 0.000 0.260 257 V C 1.514 177.606 176.094 -0.003 0.000 1.098 257 V CA 1.550 63.850 62.300 0.001 0.000 1.121 257 V CB -1.418 30.395 31.823 -0.017 0.000 0.714 257 V HN 0.274 nan 8.190 nan 0.000 0.487 258 D N 1.334 121.727 120.400 -0.012 0.000 2.218 258 D HA -0.139 4.500 4.640 -0.001 0.000 0.204 258 D C 1.645 177.949 176.300 0.007 0.000 0.976 258 D CA 1.578 55.575 54.000 -0.005 0.000 0.853 258 D CB -0.253 40.541 40.800 -0.010 0.000 0.939 258 D HN 0.501 nan 8.370 nan 0.000 0.481 259 D N -0.157 120.255 120.400 0.018 0.000 2.350 259 D HA -0.052 4.588 4.640 -0.001 0.000 0.216 259 D C 1.956 178.270 176.300 0.022 0.000 0.968 259 D CA 0.189 54.205 54.000 0.026 0.000 0.894 259 D CB -0.095 40.731 40.800 0.043 0.000 0.909 259 D HN 0.284 nan 8.370 nan 0.000 0.520 260 L N -0.066 121.168 121.223 0.017 0.000 2.418 260 L HA 0.054 4.393 4.340 -0.001 0.000 0.218 260 L C 1.153 178.028 176.870 0.007 0.000 1.125 260 L CA 0.693 55.541 54.840 0.013 0.000 0.835 260 L CB -0.675 41.390 42.059 0.009 0.000 0.953 260 L HN 0.101 nan 8.230 nan 0.000 0.454 261 E N 0.831 121.034 120.200 0.006 0.000 2.271 261 E HA -0.208 4.142 4.350 -0.001 0.000 0.223 261 E C 0.023 176.623 176.600 0.000 0.000 1.223 261 E CA 0.977 57.379 56.400 0.003 0.000 0.704 261 E CB -2.809 26.894 29.700 0.005 0.000 1.194 261 E HN 0.488 nan 8.360 nan 0.000 0.375 262 L N -0.051 121.171 121.223 -0.002 0.000 2.479 262 L HA 0.700 5.039 4.340 -0.001 0.000 0.249 262 L C 1.852 178.719 176.870 -0.005 0.000 1.178 262 L CA -0.432 54.405 54.840 -0.005 0.000 0.811 262 L CB 0.744 42.798 42.059 -0.008 0.000 1.187 262 L HN 0.572 nan 8.230 nan 0.000 0.480 263 T N -2.466 112.084 114.554 -0.006 0.000 2.932 263 T HA 0.071 4.421 4.350 -0.001 0.000 0.312 263 T C 1.250 175.947 174.700 -0.006 0.000 1.071 263 T CA -0.773 61.323 62.100 -0.005 0.000 1.128 263 T CB 0.888 69.752 68.868 -0.006 0.000 0.984 263 T HN 0.303 nan 8.240 nan 0.000 0.549 264 V N 2.267 122.178 119.914 -0.005 0.000 2.380 264 V HA -0.209 3.911 4.120 -0.001 0.000 0.251 264 V C 2.925 179.015 176.094 -0.007 0.000 1.063 264 V CA 2.399 64.696 62.300 -0.005 0.000 1.055 264 V CB -1.069 30.752 31.823 -0.004 0.000 0.657 264 V HN 0.967 nan 8.190 nan 0.000 0.455 265 R N -0.167 120.329 120.500 -0.007 0.000 2.062 265 R HA -0.117 4.222 4.340 -0.001 0.000 0.229 265 R C 2.547 178.840 176.300 -0.011 0.000 1.128 265 R CA 1.710 57.805 56.100 -0.008 0.000 0.960 265 R CB -0.303 29.992 30.300 -0.007 0.000 0.855 265 R HN 0.479 nan 8.270 nan 0.000 0.432 266 S N 0.487 116.180 115.700 -0.012 0.000 2.368 266 S HA -0.141 4.329 4.470 -0.001 0.000 0.225 266 S C 1.966 176.553 174.600 -0.020 0.000 1.030 266 S CA 1.191 59.382 58.200 -0.016 0.000 0.999 266 S CB -0.267 62.925 63.200 -0.014 0.000 0.844 266 S HN 0.566 nan 8.310 nan 0.000 0.459 267 A N 2.685 125.494 122.820 -0.018 0.000 1.883 267 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 267 A C 1.920 179.490 177.584 -0.024 0.000 1.186 267 A CA 1.779 53.803 52.037 -0.021 0.000 0.624 267 A CB -0.810 18.181 19.000 -0.015 0.000 0.822 267 A HN 0.457 nan 8.150 nan 0.000 0.444 268 N N -0.130 118.560 118.700 -0.017 0.000 2.104 268 N HA -0.143 4.596 4.740 -0.001 0.000 0.190 268 N C 1.662 177.159 175.510 -0.022 0.000 1.024 268 N CA 1.658 54.700 53.050 -0.014 0.000 0.853 268 N CB -0.946 37.536 38.487 -0.008 0.000 1.008 268 N HN 0.547 nan 8.380 nan 0.000 0.424 269 C N 0.810 120.096 119.300 -0.024 0.000 2.440 269 C HA 0.094 4.553 4.460 -0.001 0.000 0.278 269 C C 1.687 176.651 174.990 -0.043 0.000 1.295 269 C CA -0.446 58.555 59.018 -0.027 0.000 1.738 269 C CB -0.935 26.791 27.740 -0.022 0.000 1.987 269 C HN 0.299 nan 8.230 nan 0.000 0.492 273 E N 0.357 120.508 120.200 -0.081 0.000 2.419 273 E HA 0.455 4.805 4.350 -0.001 0.000 0.190 273 E C 0.872 177.411 176.600 -0.102 0.000 1.040 273 E CA 0.544 56.903 56.400 -0.069 0.000 0.900 273 E CB 0.429 30.093 29.700 -0.059 0.000 1.054 273 E HN 1.399 nan 8.360 nan 0.000 0.462 274 A N 0.893 123.600 122.820 -0.187 0.000 2.860 274 A HA -0.219 4.100 4.320 -0.001 0.000 0.267 274 A C 0.450 177.802 177.584 -0.386 0.000 1.421 274 A CA 0.646 52.521 52.037 -0.271 0.000 0.831 274 A CB -2.451 16.563 19.000 0.023 0.000 1.041 274 A HN 0.314 nan 8.150 nan 0.000 0.623 275 I N 0.975 121.298 120.570 -0.412 0.000 2.313 275 I HA 0.263 4.433 4.170 -0.001 0.000 0.286 275 I C 1.254 177.194 176.117 -0.296 0.000 1.091 275 I CA -0.527 60.637 61.300 -0.226 0.000 1.216 275 I CB 0.256 38.183 38.000 -0.122 0.000 1.434 275 I HN 0.349 nan 8.210 nan 0.000 0.487 276 H N 4.397 123.488 119.070 0.036 0.000 2.639 276 H HA 0.205 4.760 4.556 -0.001 0.000 0.267 276 H C -0.311 174.789 175.328 -0.379 0.000 0.958 276 H CA 0.589 56.522 56.048 -0.193 0.000 1.221 276 H CB 0.519 30.112 29.762 -0.283 0.000 1.446 276 H HN 0.374 nan 8.280 nan 0.000 0.512 277 Y N -0.712 119.727 120.300 0.232 0.000 2.602 277 Y HA 0.248 4.798 4.550 -0.001 0.000 0.342 277 Y C 1.516 177.494 175.900 0.131 0.000 1.029 277 Y CA -0.843 57.389 58.100 0.221 0.000 1.080 277 Y CB 1.515 40.195 38.460 0.368 0.000 1.284 277 Y HN -0.266 nan 8.280 nan 0.000 0.485 278 I N 0.733 121.469 120.570 0.277 0.000 2.286 278 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 278 I C 2.215 178.330 176.117 -0.003 0.000 1.115 278 I CA 1.805 63.174 61.300 0.114 0.000 1.392 278 I CB -0.520 37.545 38.000 0.109 0.000 1.065 278 I HN 0.985 nan 8.210 nan 0.000 0.418 279 G N 0.472 109.262 108.800 -0.015 0.000 2.422 279 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 279 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 279 G C 1.289 175.616 174.900 -0.955 0.000 1.146 279 G CA 0.817 45.511 45.100 -0.676 0.000 0.769 279 G HN 0.302 nan 8.290 nan 0.000 0.547 280 D N 0.119 120.249 120.400 -0.449 0.000 2.097 280 D HA -0.100 4.540 4.640 -0.001 0.000 0.195 280 D C 2.414 178.595 176.300 -0.198 0.000 0.989 280 D CA 0.791 54.651 54.000 -0.232 0.000 0.827 280 D CB -0.213 40.660 40.800 0.122 0.000 0.966 280 D HN 0.270 nan 8.370 nan 0.000 0.456 281 L N 1.224 122.372 121.223 -0.125 0.000 2.027 281 L HA -0.123 4.216 4.340 -0.001 0.000 0.206 281 L C 2.418 179.220 176.870 -0.114 0.000 1.074 281 L CA 1.312 56.096 54.840 -0.093 0.000 0.745 281 L CB -0.724 41.304 42.059 -0.052 0.000 0.898 281 L HN 0.015 nan 8.230 nan 0.000 0.433 282 V N -2.430 117.401 119.914 -0.138 0.000 2.867 282 V HA -0.235 3.885 4.120 -0.001 0.000 0.260 282 V C 2.025 178.037 176.094 -0.136 0.000 1.099 282 V CA 1.757 63.985 62.300 -0.120 0.000 1.122 282 V CB -1.106 30.650 31.823 -0.111 0.000 0.708 282 V HN 0.681 nan 8.190 nan 0.000 0.490 283 Q N 0.043 119.728 119.800 -0.192 0.000 2.331 283 Q HA 0.109 4.448 4.340 -0.001 0.000 0.203 283 Q C 0.581 176.514 176.000 -0.112 0.000 0.944 283 Q CA 0.199 55.898 55.803 -0.173 0.000 0.892 283 Q CB 0.102 28.686 28.738 -0.258 0.000 0.983 283 Q HN 0.556 nan 8.270 nan 0.000 0.482 284 R N 1.619 122.060 120.500 -0.099 0.000 2.582 284 R HA 0.162 4.501 4.340 -0.001 0.000 0.271 284 R C 0.521 176.789 176.300 -0.053 0.000 1.078 284 R CA 0.163 56.223 56.100 -0.066 0.000 1.127 284 R CB 0.188 30.452 30.300 -0.060 0.000 1.038 284 R HN 0.095 nan 8.270 nan 0.000 0.500 285 T N -3.384 111.146 114.554 -0.039 0.000 2.944 285 T HA 0.153 4.503 4.350 -0.001 0.000 0.284 285 T C 1.117 175.801 174.700 -0.027 0.000 1.010 285 T CA -0.826 61.255 62.100 -0.032 0.000 1.025 285 T CB 1.761 70.614 68.868 -0.025 0.000 1.079 285 T HN 0.638 nan 8.240 nan 0.000 0.516 286 E N 0.390 120.576 120.200 -0.024 0.000 2.077 286 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 286 E C 1.887 178.476 176.600 -0.018 0.000 0.989 286 E CA 1.208 57.596 56.400 -0.020 0.000 0.800 286 E CB -0.281 29.408 29.700 -0.017 0.000 0.746 286 E HN 0.562 nan 8.360 nan 0.000 0.452 287 V N 1.439 121.344 119.914 -0.016 0.000 2.332 287 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 287 V C 2.469 178.554 176.094 -0.014 0.000 1.055 287 V CA 2.343 64.635 62.300 -0.013 0.000 1.038 287 V CB -0.731 31.085 31.823 -0.012 0.000 0.651 287 V HN 0.408 nan 8.190 nan 0.000 0.450 288 E N 0.049 120.239 120.200 -0.017 0.000 2.106 288 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 288 E C 2.221 178.810 176.600 -0.019 0.000 0.984 288 E CA 1.137 57.526 56.400 -0.017 0.000 0.806 288 E CB -0.082 29.606 29.700 -0.020 0.000 0.750 288 E HN 0.589 nan 8.360 nan 0.000 0.458 289 L N 0.764 121.974 121.223 -0.022 0.000 2.109 289 L HA -0.014 4.326 4.340 -0.001 0.000 0.207 289 L C 1.562 178.421 176.870 -0.018 0.000 1.086 289 L CA 0.197 55.024 54.840 -0.023 0.000 0.760 289 L CB -0.202 41.842 42.059 -0.026 0.000 0.910 289 L HN 0.157 nan 8.230 nan 0.000 0.437 293 P HA 0.010 nan 4.420 nan 0.000 0.216 293 P C 0.792 178.087 177.300 -0.008 0.000 1.153 293 P CA 1.399 64.494 63.100 -0.007 0.000 0.858 293 P CB -0.103 31.594 31.700 -0.006 0.000 0.789 294 N N -1.947 116.747 118.700 -0.010 0.000 2.184 294 N HA 0.168 4.907 4.740 -0.001 0.000 0.206 294 N C -0.226 175.277 175.510 -0.011 0.000 1.151 294 N CA -0.197 52.847 53.050 -0.010 0.000 0.878 294 N CB 0.286 38.767 38.487 -0.010 0.000 1.014 294 N HN 0.054 nan 8.380 nan 0.000 0.512 295 L N 1.205 122.420 121.223 -0.013 0.000 2.265 295 L HA 0.524 4.864 4.340 -0.001 0.000 0.289 295 L C 0.616 177.479 176.870 -0.012 0.000 1.033 295 L CA -0.763 54.069 54.840 -0.014 0.000 0.814 295 L CB 1.342 43.391 42.059 -0.017 0.000 1.203 295 L HN 0.038 nan 8.230 nan 0.000 0.423 300 L N 2.587 123.803 121.223 -0.012 0.000 2.083 300 L HA -0.038 4.301 4.340 -0.001 0.000 0.209 300 L C 2.353 179.215 176.870 -0.012 0.000 1.083 300 L CA 2.062 56.894 54.840 -0.013 0.000 0.752 300 L CB -1.772 40.279 42.059 -0.013 0.000 0.899 300 L HN 0.389 nan 8.230 nan 0.000 0.433 301 T N -0.796 113.752 114.554 -0.010 0.000 2.684 301 T HA -0.232 4.117 4.350 -0.001 0.000 0.267 301 T C 1.796 176.491 174.700 -0.008 0.000 1.036 301 T CA 1.525 63.620 62.100 -0.008 0.000 1.148 301 T CB -0.041 68.823 68.868 -0.007 0.000 0.863 301 T HN 0.375 nan 8.240 nan 0.000 0.436 302 E N 0.353 120.548 120.200 -0.008 0.000 2.077 302 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 302 E C 0.892 177.487 176.600 -0.009 0.000 0.989 302 E CA 0.600 56.995 56.400 -0.008 0.000 0.800 302 E CB -0.133 29.563 29.700 -0.008 0.000 0.746 302 E HN 0.457 nan 8.360 nan 0.000 0.452 306 V N 1.690 121.602 119.914 -0.004 0.000 2.295 306 V HA -0.145 3.975 4.120 -0.001 0.000 0.246 306 V C 2.540 178.633 176.094 -0.001 0.000 1.049 306 V CA 1.485 63.784 62.300 -0.002 0.000 1.024 306 V CB -0.446 31.376 31.823 -0.003 0.000 0.648 306 V HN 0.205 nan 8.190 nan 0.000 0.447 307 L N -0.038 121.183 121.223 -0.005 0.000 2.046 307 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 307 L C 2.759 179.627 176.870 -0.003 0.000 1.077 307 L CA 1.588 56.425 54.840 -0.005 0.000 0.747 307 L CB -0.837 41.215 42.059 -0.012 0.000 0.896 307 L HN 0.372 nan 8.230 nan 0.000 0.432 308 A N 0.281 123.098 122.820 -0.004 0.000 1.940 308 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 308 A C 2.453 180.037 177.584 -0.000 0.000 1.176 308 A CA 2.028 54.063 52.037 -0.003 0.000 0.631 308 A CB -0.750 18.248 19.000 -0.004 0.000 0.814 308 A HN 0.547 nan 8.150 nan 0.000 0.446 309 S N -0.774 114.927 115.700 0.001 0.000 2.500 309 S HA -0.074 4.395 4.470 -0.001 0.000 0.239 309 S C 1.439 176.043 174.600 0.006 0.000 0.989 309 S CA 1.107 59.309 58.200 0.003 0.000 0.951 309 S CB -0.276 62.926 63.200 0.003 0.000 0.759 309 S HN 0.628 nan 8.310 nan 0.000 0.523 310 R N -0.003 120.501 120.500 0.006 0.000 2.543 310 R HA 0.339 4.679 4.340 -0.001 0.000 0.323 310 R C 1.197 177.503 176.300 0.009 0.000 1.002 310 R CA 0.280 56.386 56.100 0.010 0.000 1.106 310 R CB 0.441 30.750 30.300 0.014 0.000 1.280 310 R HN 0.476 nan 8.270 nan 0.000 0.549 311 G N 1.453 110.256 108.800 0.005 0.000 2.143 311 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.248 311 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.248 311 G C 0.031 174.932 174.900 0.002 0.000 0.991 311 G CA 0.138 45.241 45.100 0.004 0.000 0.689 311 G HN 0.160 nan 8.290 nan 0.000 0.522 312 L N 0.088 121.311 121.223 -0.001 0.000 2.331 312 L HA 0.864 5.203 4.340 -0.001 0.000 0.268 312 L C 0.769 177.631 176.870 -0.012 0.000 1.015 312 L CA -0.291 54.545 54.840 -0.006 0.000 0.807 312 L CB 2.064 44.120 42.059 -0.006 0.000 1.293 312 L HN 0.466 nan 8.230 nan 0.000 0.451 313 S N -0.372 115.316 115.700 -0.019 0.000 2.688 313 S HA 0.636 5.106 4.470 -0.001 0.000 0.275 313 S C -0.907 173.674 174.600 -0.033 0.000 1.175 313 S CA -1.023 57.163 58.200 -0.022 0.000 0.818 313 S CB 1.216 64.405 63.200 -0.019 0.000 1.157 313 S HN 0.381 nan 8.310 nan 0.000 0.482 314 L N 0.923 122.127 121.223 -0.032 0.000 2.439 314 L HA 0.605 4.945 4.340 -0.001 0.000 0.259 314 L C 1.475 178.320 176.870 -0.041 0.000 1.129 314 L CA 0.141 54.956 54.840 -0.040 0.000 0.803 314 L CB 0.311 42.349 42.059 -0.034 0.000 1.161 314 L HN 1.321 nan 8.230 nan 0.000 0.462 315 G N 1.751 110.521 108.800 -0.049 0.000 2.249 315 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.273 315 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.273 315 G C 0.021 174.894 174.900 -0.045 0.000 1.036 315 G CA -0.019 45.054 45.100 -0.045 0.000 0.824 315 G HN 0.428 nan 8.290 nan 0.000 0.504 316 M N -0.187 119.378 119.600 -0.058 0.000 2.146 316 M HA 0.302 4.781 4.480 -0.001 0.000 0.357 316 M C 0.878 177.141 176.300 -0.061 0.000 1.261 316 M CA -0.372 54.896 55.300 -0.053 0.000 1.106 316 M CB 1.083 33.649 32.600 -0.056 0.000 1.612 316 M HN 0.256 nan 8.290 nan 0.000 0.470 317 R N 3.464 123.941 120.500 -0.038 0.000 2.340 317 R HA 0.575 4.915 4.340 -0.001 0.000 0.300 317 R C -1.344 174.944 176.300 -0.019 0.000 1.069 317 R CA -0.158 55.924 56.100 -0.030 0.000 0.984 317 R CB 0.631 30.924 30.300 -0.012 0.000 1.003 317 R HN 0.727 nan 8.270 nan 0.000 0.459 318 L N 2.699 123.913 121.223 -0.016 0.000 2.303 318 L HA 0.513 4.852 4.340 -0.001 0.000 0.266 318 L C -0.222 176.694 176.870 0.076 0.000 1.011 318 L CA -0.918 53.939 54.840 0.029 0.000 0.818 318 L CB 2.123 44.187 42.059 0.010 0.000 1.326 318 L HN 0.619 nan 8.230 nan 0.000 0.435 319 E N 0.527 120.795 120.200 0.112 0.000 2.238 319 E HA 0.316 4.666 4.350 -0.001 0.000 0.267 319 E C -0.986 175.714 176.600 0.167 0.000 0.887 319 E CA -0.645 55.828 56.400 0.122 0.000 0.769 319 E CB 1.552 31.309 29.700 0.094 0.000 1.187 319 E HN 0.597 nan 8.360 nan 0.000 0.416 320 N N 1.354 120.143 118.700 0.148 0.000 2.780 320 N HA -0.174 4.565 4.740 -0.001 0.000 0.247 320 N C -1.421 174.185 175.510 0.159 0.000 1.076 320 N CA 0.351 53.475 53.050 0.125 0.000 0.688 320 N CB -0.483 38.073 38.487 0.115 0.000 0.957 320 N HN 0.502 nan 8.380 nan 0.000 0.551 321 W N 1.852 123.153 121.300 0.001 0.000 2.551 321 W HA 0.520 5.180 4.660 0.000 0.000 0.330 321 W C -2.081 174.428 176.519 -0.017 0.000 1.063 321 W CA -1.314 56.023 57.345 -0.014 0.000 1.222 321 W CB 0.913 30.372 29.460 -0.001 0.000 1.349 321 W HN -0.000 nan 8.180 nan 0.000 0.536 322 P HA 0.443 nan 4.420 nan 0.000 0.278 322 P C -2.520 174.256 177.300 -0.873 0.000 1.266 322 P CA -1.098 61.140 63.100 -1.436 0.000 0.807 322 P CB -0.222 30.906 31.700 -0.955 0.000 1.094 323 P HA 0.134 nan 4.420 nan 0.000 0.270 323 P C -0.624 176.432 177.300 -0.408 0.000 1.221 323 P CA 0.006 62.764 63.100 -0.569 0.000 0.788 323 P CB 0.052 31.402 31.700 -0.583 0.000 0.904 324 A N 1.352 123.988 122.820 -0.307 0.000 2.371 324 A HA 0.545 4.865 4.320 -0.001 0.000 0.257 324 A C 0.327 177.787 177.584 -0.205 0.000 1.089 324 A CA 0.166 52.062 52.037 -0.235 0.000 0.794 324 A CB -0.198 18.675 19.000 -0.213 0.000 1.029 324 A HN 0.577 nan 8.150 nan 0.000 0.488 325 S N 0.954 116.556 115.700 -0.164 0.000 2.661 325 S HA 0.715 5.184 4.470 -0.001 0.000 0.285 325 S C -0.592 173.949 174.600 -0.098 0.000 1.138 325 S CA -0.726 57.395 58.200 -0.131 0.000 0.855 325 S CB 0.783 63.904 63.200 -0.131 0.000 1.136 325 S HN 0.562 nan 8.310 nan 0.000 0.484 326 I N 2.063 122.586 120.570 -0.078 0.000 2.396 326 I HA 0.416 4.585 4.170 -0.001 0.000 0.289 326 I C 0.903 176.988 176.117 -0.053 0.000 1.056 326 I CA -0.462 60.801 61.300 -0.060 0.000 1.365 326 I CB 0.788 38.758 38.000 -0.049 0.000 1.407 326 I HN 0.877 nan 8.210 nan 0.000 0.509 327 A N 4.638 127.429 122.820 -0.048 0.000 2.477 327 A HA 0.403 4.723 4.320 -0.001 0.000 0.246 327 A C 0.338 177.902 177.584 -0.033 0.000 1.078 327 A CA 0.239 52.252 52.037 -0.041 0.000 0.770 327 A CB -0.146 18.832 19.000 -0.037 0.000 1.011 327 A HN 0.847 nan 8.150 nan 0.000 0.494 328 D N 0.000 120.382 120.400 -0.030 0.000 6.856 328 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 328 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 328 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 328 D HN 0.000 nan 8.370 nan 0.000 0.683