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_F 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 0.000 176.877 177.300 -0.705 0.000 1.155 247 P CA 0.000 62.873 63.100 -0.378 0.000 0.800 247 P CB 0.000 31.527 31.700 -0.288 0.000 0.726 248 E N 1.259 121.011 120.200 -0.747 0.000 2.199 248 E HA 0.667 5.016 4.350 -0.001 0.000 0.269 248 E C -0.942 175.206 176.600 -0.754 0.000 0.899 248 E CA -0.209 55.790 56.400 -0.670 0.000 0.772 248 E CB 1.804 31.340 29.700 -0.274 0.000 1.155 248 E HN 0.354 nan 8.360 nan 0.000 0.408 249 F N 0.011 119.974 119.950 0.021 0.000 2.654 249 F HA 0.399 4.925 4.527 -0.001 0.000 0.334 249 F C 0.318 176.139 175.800 0.035 0.000 1.078 249 F CA -1.017 57.001 58.000 0.031 0.000 0.986 249 F CB 1.720 40.737 39.000 0.028 0.000 1.362 249 F HN 0.074 nan 8.300 nan 0.000 0.498 250 D N 1.622 122.180 120.400 0.262 0.000 2.438 250 D HA 0.221 4.861 4.640 -0.001 0.000 0.257 250 D C -2.087 174.306 176.300 0.154 0.000 1.148 250 D CA -1.153 52.944 54.000 0.161 0.000 0.902 250 D CB 1.582 42.458 40.800 0.126 0.000 1.062 250 D HN 0.095 nan 8.370 nan 0.000 0.518 251 P HA -0.124 nan 4.420 nan 0.000 0.217 251 P C 1.662 179.029 177.300 0.111 0.000 1.148 251 P CA 0.430 63.595 63.100 0.110 0.000 0.828 251 P CB 0.596 32.350 31.700 0.089 0.000 0.783 252 I N -1.017 119.615 120.570 0.103 0.000 2.423 252 I HA -0.223 3.946 4.170 -0.001 0.000 0.254 252 I C 1.721 177.917 176.117 0.132 0.000 1.151 252 I CA 1.145 62.505 61.300 0.100 0.000 1.421 252 I CB -0.168 37.876 38.000 0.073 0.000 1.079 252 I HN -0.101 nan 8.210 nan 0.000 0.431 253 L N 0.238 121.559 121.223 0.163 0.000 2.191 253 L HA -0.187 4.152 4.340 -0.001 0.000 0.212 253 L C 2.198 179.295 176.870 0.378 0.000 1.103 253 L CA 0.933 55.912 54.840 0.232 0.000 0.769 253 L CB -0.543 41.701 42.059 0.308 0.000 0.908 253 L HN 0.403 nan 8.230 nan 0.000 0.438 254 L N -2.780 118.606 121.223 0.272 0.000 2.592 254 L HA 0.214 4.554 4.340 -0.001 0.000 0.227 254 L C 0.982 178.014 176.870 0.270 0.000 1.127 254 L CA 0.220 55.177 54.840 0.195 0.000 0.884 254 L CB -0.489 41.574 42.059 0.007 0.000 1.065 254 L HN -0.082 nan 8.230 nan 0.000 0.457 255 R N 1.494 122.146 120.500 0.254 0.000 2.590 255 R HA 0.286 4.625 4.340 -0.001 0.000 0.274 255 R C -2.133 174.351 176.300 0.307 0.000 1.061 255 R CA -1.717 54.523 56.100 0.233 0.000 1.081 255 R CB -0.323 30.062 30.300 0.142 0.000 0.984 255 R HN 0.078 nan 8.270 nan 0.000 0.448 256 P HA -0.095 nan 4.420 nan 0.000 0.270 256 P C 0.942 178.254 177.300 0.021 0.000 1.223 256 P CA -0.098 63.019 63.100 0.028 0.000 0.785 256 P CB 0.501 32.182 31.700 -0.032 0.000 0.923 257 V N -1.761 118.128 119.914 -0.042 0.000 2.759 257 V HA -0.166 3.954 4.120 -0.001 0.000 0.256 257 V C 1.334 177.419 176.094 -0.016 0.000 1.080 257 V CA 1.750 64.039 62.300 -0.019 0.000 1.101 257 V CB -1.224 30.571 31.823 -0.046 0.000 0.698 257 V HN 0.305 nan 8.190 nan 0.000 0.477 258 D N 1.126 121.512 120.400 -0.022 0.000 2.218 258 D HA -0.128 4.512 4.640 -0.001 0.000 0.204 258 D C 1.635 177.936 176.300 0.003 0.000 0.976 258 D CA 1.509 55.502 54.000 -0.012 0.000 0.853 258 D CB -0.234 40.558 40.800 -0.013 0.000 0.939 258 D HN 0.517 nan 8.370 nan 0.000 0.481 259 D N -0.146 120.262 120.400 0.014 0.000 2.350 259 D HA -0.044 4.596 4.640 -0.001 0.000 0.216 259 D C 2.009 178.321 176.300 0.019 0.000 0.968 259 D CA 0.183 54.197 54.000 0.023 0.000 0.894 259 D CB -0.056 40.768 40.800 0.041 0.000 0.909 259 D HN 0.296 nan 8.370 nan 0.000 0.520 260 L N -0.176 121.055 121.223 0.014 0.000 2.341 260 L HA 0.009 4.348 4.340 -0.001 0.000 0.214 260 L C 0.544 177.417 176.870 0.004 0.000 1.115 260 L CA 0.063 54.908 54.840 0.009 0.000 0.820 260 L CB -0.220 41.842 42.059 0.004 0.000 0.944 260 L HN -0.060 nan 8.230 nan 0.000 0.452 261 E N 0.785 120.986 120.200 0.002 0.000 2.287 261 E HA -0.200 4.150 4.350 -0.001 0.000 0.229 261 E C -0.411 176.187 176.600 -0.003 0.000 1.194 261 E CA 0.219 56.619 56.400 -0.000 0.000 0.704 261 E CB -1.543 28.158 29.700 0.002 0.000 1.216 261 E HN 0.329 nan 8.360 nan 0.000 0.381 262 L N 0.022 121.241 121.223 -0.007 0.000 2.482 262 L HA 0.398 4.737 4.340 -0.001 0.000 0.242 262 L C 1.427 178.291 176.870 -0.009 0.000 1.210 262 L CA -0.030 54.805 54.840 -0.009 0.000 0.819 262 L CB 0.258 42.308 42.059 -0.014 0.000 1.203 262 L HN 0.418 nan 8.230 nan 0.000 0.495 263 T N -2.356 112.192 114.554 -0.010 0.000 2.903 263 T HA 0.074 4.424 4.350 -0.001 0.000 0.314 263 T C 1.266 175.960 174.700 -0.011 0.000 1.078 263 T CA -0.788 61.307 62.100 -0.009 0.000 1.114 263 T CB 0.848 69.710 68.868 -0.009 0.000 0.987 263 T HN 0.281 nan 8.240 nan 0.000 0.548 264 V N 2.145 122.053 119.914 -0.010 0.000 2.278 264 V HA -0.233 3.886 4.120 -0.001 0.000 0.251 264 V C 2.983 179.069 176.094 -0.013 0.000 1.062 264 V CA 2.436 64.730 62.300 -0.011 0.000 1.038 264 V CB -1.047 30.772 31.823 -0.008 0.000 0.646 264 V HN 0.981 nan 8.190 nan 0.000 0.447 265 R N -0.175 120.318 120.500 -0.012 0.000 2.073 265 R HA -0.162 4.178 4.340 -0.001 0.000 0.234 265 R C 2.498 178.787 176.300 -0.019 0.000 1.134 265 R CA 2.023 58.115 56.100 -0.014 0.000 0.952 265 R CB -0.342 29.951 30.300 -0.012 0.000 0.850 265 R HN 0.513 nan 8.270 nan 0.000 0.433 266 S N 0.399 116.087 115.700 -0.019 0.000 2.368 266 S HA -0.105 4.365 4.470 -0.001 0.000 0.225 266 S C 1.970 176.551 174.600 -0.031 0.000 1.030 266 S CA 1.153 59.339 58.200 -0.023 0.000 0.999 266 S CB -0.195 62.993 63.200 -0.020 0.000 0.844 266 S HN 0.572 nan 8.310 nan 0.000 0.459 267 A N 2.547 125.350 122.820 -0.029 0.000 1.883 267 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 267 A C 1.911 179.467 177.584 -0.045 0.000 1.186 267 A CA 1.814 53.829 52.037 -0.037 0.000 0.624 267 A CB -0.779 18.204 19.000 -0.028 0.000 0.822 267 A HN 0.461 nan 8.150 nan 0.000 0.444 268 N N -0.193 118.486 118.700 -0.034 0.000 2.142 268 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 268 N C 1.661 177.146 175.510 -0.043 0.000 1.023 268 N CA 1.555 54.585 53.050 -0.033 0.000 0.852 268 N CB -0.985 37.490 38.487 -0.020 0.000 0.998 268 N HN 0.532 nan 8.380 nan 0.000 0.424 269 C N 0.979 120.255 119.300 -0.039 0.000 2.429 269 C HA 0.007 4.466 4.460 -0.001 0.000 0.277 269 C C 1.675 176.629 174.990 -0.059 0.000 1.262 269 C CA -0.209 58.785 59.018 -0.040 0.000 1.733 269 C CB -0.999 26.722 27.740 -0.031 0.000 2.010 269 C HN 0.312 nan 8.230 nan 0.000 0.483 273 E N 0.207 120.358 120.200 -0.082 0.000 2.451 273 E HA 0.462 4.811 4.350 -0.001 0.000 0.194 273 E C 0.877 177.441 176.600 -0.058 0.000 1.027 273 E CA 0.551 56.919 56.400 -0.054 0.000 0.914 273 E CB 0.587 30.258 29.700 -0.049 0.000 1.054 273 E HN 1.423 nan 8.360 nan 0.000 0.461 274 A N 0.870 123.622 122.820 -0.113 0.000 2.952 274 A HA -0.210 4.110 4.320 -0.001 0.000 0.252 274 A C 0.449 177.955 177.584 -0.131 0.000 1.323 274 A CA 0.569 52.570 52.037 -0.059 0.000 0.957 274 A CB -2.400 16.662 19.000 0.102 0.000 1.130 274 A HN 0.304 nan 8.150 nan 0.000 0.799 275 I N 1.209 121.608 120.570 -0.285 0.000 2.282 275 I HA 0.259 4.429 4.170 -0.001 0.000 0.290 275 I C 1.222 177.167 176.117 -0.287 0.000 1.090 275 I CA -0.410 60.794 61.300 -0.161 0.000 1.231 275 I CB 0.249 38.188 38.000 -0.102 0.000 1.434 275 I HN 0.354 nan 8.210 nan 0.000 0.487 276 H N 4.708 123.791 119.070 0.021 0.000 2.750 276 H HA 0.214 4.770 4.556 -0.001 0.000 0.263 276 H C -0.470 174.586 175.328 -0.453 0.000 0.964 276 H CA 0.430 56.343 56.048 -0.225 0.000 1.205 276 H CB 0.752 30.330 29.762 -0.305 0.000 1.454 276 H HN 0.389 nan 8.280 nan 0.000 0.503 277 Y N -0.686 119.742 120.300 0.213 0.000 2.605 277 Y HA 0.235 4.785 4.550 -0.001 0.000 0.343 277 Y C 1.402 177.365 175.900 0.106 0.000 1.036 277 Y CA -0.849 57.372 58.100 0.201 0.000 1.065 277 Y CB 1.503 40.171 38.460 0.347 0.000 1.288 277 Y HN -0.255 nan 8.280 nan 0.000 0.481 278 I N 0.826 121.546 120.570 0.250 0.000 2.264 278 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 278 I C 2.198 178.295 176.117 -0.033 0.000 1.111 278 I CA 1.939 63.294 61.300 0.093 0.000 1.382 278 I CB -0.483 37.574 38.000 0.096 0.000 1.060 278 I HN 0.984 nan 8.210 nan 0.000 0.418 279 G N 0.377 109.121 108.800 -0.093 0.000 2.408 279 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 279 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 279 G C 1.253 175.629 174.900 -0.873 0.000 1.150 279 G CA 0.745 45.378 45.100 -0.777 0.000 0.776 279 G HN 0.286 nan 8.290 nan 0.000 0.542 280 D N 0.139 120.313 120.400 -0.377 0.000 2.117 280 D HA -0.093 4.547 4.640 -0.001 0.000 0.197 280 D C 2.378 178.585 176.300 -0.155 0.000 0.987 280 D CA 0.608 54.508 54.000 -0.166 0.000 0.829 280 D CB -0.289 40.597 40.800 0.143 0.000 0.961 280 D HN 0.258 nan 8.370 nan 0.000 0.460 281 L N 1.056 122.216 121.223 -0.106 0.000 2.005 281 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 281 L C 2.352 179.158 176.870 -0.106 0.000 1.072 281 L CA 1.286 56.076 54.840 -0.083 0.000 0.744 281 L CB -0.676 41.352 42.059 -0.051 0.000 0.895 281 L HN 0.040 nan 8.230 nan 0.000 0.433 282 V N -2.672 117.163 119.914 -0.133 0.000 3.026 282 V HA -0.224 3.896 4.120 -0.001 0.000 0.265 282 V C 1.979 177.994 176.094 -0.132 0.000 1.121 282 V CA 1.662 63.891 62.300 -0.118 0.000 1.142 282 V CB -1.115 30.640 31.823 -0.114 0.000 0.730 282 V HN 0.661 nan 8.190 nan 0.000 0.503 283 Q N -0.121 119.572 119.800 -0.178 0.000 2.398 283 Q HA 0.133 4.473 4.340 -0.001 0.000 0.204 283 Q C 0.547 176.487 176.000 -0.099 0.000 0.932 283 Q CA 0.098 55.805 55.803 -0.159 0.000 0.916 283 Q CB 0.236 28.834 28.738 -0.233 0.000 1.024 283 Q HN 0.548 nan 8.270 nan 0.000 0.504 284 R N 1.494 121.943 120.500 -0.085 0.000 2.531 284 R HA 0.183 4.522 4.340 -0.001 0.000 0.273 284 R C 0.330 176.603 176.300 -0.045 0.000 1.070 284 R CA 0.084 56.151 56.100 -0.056 0.000 1.112 284 R CB 0.313 30.584 30.300 -0.049 0.000 1.049 284 R HN 0.070 nan 8.270 nan 0.000 0.508 285 T N -2.843 111.691 114.554 -0.034 0.000 2.934 285 T HA 0.150 4.500 4.350 -0.001 0.000 0.283 285 T C 1.155 175.840 174.700 -0.024 0.000 1.005 285 T CA -0.884 61.200 62.100 -0.027 0.000 1.041 285 T CB 1.708 70.563 68.868 -0.021 0.000 1.042 285 T HN 0.623 nan 8.240 nan 0.000 0.505 286 E N 0.507 120.694 120.200 -0.021 0.000 2.110 286 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 286 E C 1.840 178.431 176.600 -0.016 0.000 0.988 286 E CA 1.055 57.444 56.400 -0.019 0.000 0.804 286 E CB -0.210 29.480 29.700 -0.016 0.000 0.745 286 E HN 0.553 nan 8.360 nan 0.000 0.458 287 V N 1.575 121.480 119.914 -0.014 0.000 2.255 287 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 287 V C 2.313 178.399 176.094 -0.012 0.000 1.051 287 V CA 2.107 64.399 62.300 -0.012 0.000 1.018 287 V CB -0.517 31.300 31.823 -0.010 0.000 0.641 287 V HN 0.275 nan 8.190 nan 0.000 0.445 288 E N -0.167 120.024 120.200 -0.014 0.000 2.152 288 E HA -0.061 4.289 4.350 -0.001 0.000 0.192 288 E C 2.199 178.790 176.600 -0.015 0.000 0.983 288 E CA 0.808 57.200 56.400 -0.013 0.000 0.818 288 E CB -0.282 29.409 29.700 -0.014 0.000 0.758 288 E HN 0.511 nan 8.360 nan 0.000 0.467 289 L N 0.341 121.553 121.223 -0.018 0.000 2.093 289 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 289 L C 1.486 178.345 176.870 -0.017 0.000 1.085 289 L CA 0.414 55.241 54.840 -0.021 0.000 0.755 289 L CB -0.279 41.765 42.059 -0.024 0.000 0.904 289 L HN 0.065 nan 8.230 nan 0.000 0.435 293 P HA 0.027 nan 4.420 nan 0.000 0.218 293 P C 0.958 178.253 177.300 -0.009 0.000 1.148 293 P CA 0.995 64.091 63.100 -0.008 0.000 0.822 293 P CB 0.053 31.749 31.700 -0.007 0.000 0.784 294 N N -1.480 117.213 118.700 -0.012 0.000 2.220 294 N HA 0.100 4.839 4.740 -0.001 0.000 0.195 294 N C 0.237 175.738 175.510 -0.014 0.000 1.123 294 N CA 0.195 53.237 53.050 -0.013 0.000 0.874 294 N CB 0.675 39.153 38.487 -0.015 0.000 0.995 294 N HN 0.224 nan 8.380 nan 0.000 0.498 295 L N 1.000 122.215 121.223 -0.015 0.000 2.296 295 L HA 0.550 4.889 4.340 -0.001 0.000 0.286 295 L C 0.696 177.558 176.870 -0.013 0.000 1.023 295 L CA -0.720 54.111 54.840 -0.016 0.000 0.812 295 L CB 1.777 43.825 42.059 -0.019 0.000 1.223 295 L HN -0.021 nan 8.230 nan 0.000 0.421 300 L N 2.649 123.864 121.223 -0.014 0.000 2.042 300 L HA -0.076 4.264 4.340 -0.001 0.000 0.210 300 L C 2.324 179.186 176.870 -0.013 0.000 1.076 300 L CA 2.156 56.987 54.840 -0.015 0.000 0.749 300 L CB -1.782 40.268 42.059 -0.014 0.000 0.893 300 L HN 0.402 nan 8.230 nan 0.000 0.432 301 T N -0.945 113.602 114.554 -0.011 0.000 2.746 301 T HA -0.222 4.128 4.350 -0.001 0.000 0.267 301 T C 1.783 176.477 174.700 -0.010 0.000 1.039 301 T CA 1.478 63.573 62.100 -0.010 0.000 1.142 301 T CB -0.019 68.844 68.868 -0.008 0.000 0.866 301 T HN 0.389 nan 8.240 nan 0.000 0.444 302 E N 0.421 120.615 120.200 -0.010 0.000 2.051 302 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 302 E C 0.892 177.486 176.600 -0.011 0.000 0.991 302 E CA 0.554 56.948 56.400 -0.009 0.000 0.799 302 E CB -0.152 29.542 29.700 -0.010 0.000 0.748 302 E HN 0.443 nan 8.360 nan 0.000 0.449 306 V N 1.618 121.529 119.914 -0.006 0.000 2.667 306 V HA -0.045 4.074 4.120 -0.001 0.000 0.252 306 V C 2.485 178.577 176.094 -0.004 0.000 1.065 306 V CA 1.235 63.532 62.300 -0.004 0.000 1.083 306 V CB -0.265 31.555 31.823 -0.005 0.000 0.692 306 V HN 0.168 nan 8.190 nan 0.000 0.468 307 L N 0.014 121.233 121.223 -0.007 0.000 2.095 307 L HA -0.003 4.337 4.340 -0.001 0.000 0.204 307 L C 2.713 179.580 176.870 -0.005 0.000 1.080 307 L CA 1.276 56.112 54.840 -0.007 0.000 0.759 307 L CB -0.676 41.374 42.059 -0.014 0.000 0.914 307 L HN 0.331 nan 8.230 nan 0.000 0.439 308 A N 0.099 122.916 122.820 -0.006 0.000 1.972 308 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 308 A C 2.467 180.050 177.584 -0.001 0.000 1.169 308 A CA 1.829 53.863 52.037 -0.004 0.000 0.635 308 A CB -0.633 18.364 19.000 -0.005 0.000 0.810 308 A HN 0.523 nan 8.150 nan 0.000 0.446 309 S N -0.663 115.037 115.700 -0.001 0.000 2.474 309 S HA -0.078 4.392 4.470 -0.001 0.000 0.235 309 S C 1.546 176.148 174.600 0.004 0.000 0.997 309 S CA 1.105 59.306 58.200 0.002 0.000 0.949 309 S CB -0.258 62.943 63.200 0.002 0.000 0.766 309 S HN 0.619 nan 8.310 nan 0.000 0.517 310 R N 0.038 120.541 120.500 0.005 0.000 2.509 310 R HA 0.335 4.675 4.340 -0.001 0.000 0.300 310 R C 1.183 177.487 176.300 0.008 0.000 0.985 310 R CA 0.325 56.430 56.100 0.008 0.000 1.092 310 R CB 0.436 30.743 30.300 0.012 0.000 1.237 310 R HN 0.508 nan 8.270 nan 0.000 0.546 311 G N 1.311 110.114 108.800 0.004 0.000 2.143 311 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.248 311 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.248 311 G C 0.033 174.933 174.900 0.000 0.000 0.991 311 G CA 0.115 45.216 45.100 0.003 0.000 0.689 311 G HN 0.156 nan 8.290 nan 0.000 0.522 312 L N -0.142 121.079 121.223 -0.002 0.000 2.299 312 L HA 0.912 5.251 4.340 -0.001 0.000 0.268 312 L C 0.792 177.654 176.870 -0.013 0.000 1.012 312 L CA -0.354 54.481 54.840 -0.009 0.000 0.816 312 L CB 2.027 44.080 42.059 -0.010 0.000 1.355 312 L HN 0.545 nan 8.230 nan 0.000 0.457 313 S N -0.885 114.802 115.700 -0.021 0.000 2.672 313 S HA 0.611 5.080 4.470 -0.001 0.000 0.271 313 S C -1.045 173.535 174.600 -0.033 0.000 1.171 313 S CA -1.014 57.172 58.200 -0.023 0.000 0.817 313 S CB 0.979 64.168 63.200 -0.019 0.000 1.150 313 S HN 0.391 nan 8.310 nan 0.000 0.478 314 L N 0.979 122.183 121.223 -0.032 0.000 2.439 314 L HA 0.621 4.960 4.340 -0.001 0.000 0.259 314 L C 1.550 178.397 176.870 -0.039 0.000 1.129 314 L CA 0.201 55.017 54.840 -0.040 0.000 0.803 314 L CB 0.392 42.431 42.059 -0.034 0.000 1.161 314 L HN 1.375 nan 8.230 nan 0.000 0.462 315 G N 1.597 110.370 108.800 -0.045 0.000 2.198 315 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.260 315 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.260 315 G C 0.077 174.952 174.900 -0.042 0.000 1.025 315 G CA -0.053 45.023 45.100 -0.040 0.000 0.769 315 G HN 0.415 nan 8.290 nan 0.000 0.507 316 M N -0.123 119.444 119.600 -0.054 0.000 2.185 316 M HA 0.286 4.766 4.480 -0.001 0.000 0.357 316 M C 0.881 177.145 176.300 -0.060 0.000 1.260 316 M CA -0.332 54.937 55.300 -0.051 0.000 1.124 316 M CB 0.999 33.566 32.600 -0.056 0.000 1.600 316 M HN 0.273 nan 8.290 nan 0.000 0.467 317 R N 3.708 124.186 120.500 -0.037 0.000 2.297 317 R HA 0.620 4.960 4.340 -0.001 0.000 0.308 317 R C -1.418 174.872 176.300 -0.017 0.000 1.029 317 R CA -0.289 55.794 56.100 -0.028 0.000 0.929 317 R CB 0.698 30.992 30.300 -0.010 0.000 1.046 317 R HN 0.714 nan 8.270 nan 0.000 0.461 318 L N 2.764 123.978 121.223 -0.015 0.000 2.313 318 L HA 0.506 4.846 4.340 -0.001 0.000 0.268 318 L C -0.246 176.669 176.870 0.076 0.000 1.010 318 L CA -0.974 53.883 54.840 0.027 0.000 0.814 318 L CB 2.093 44.152 42.059 0.000 0.000 1.304 318 L HN 0.616 nan 8.230 nan 0.000 0.441 319 E N 1.188 121.455 120.200 0.112 0.000 2.183 319 E HA 0.293 4.642 4.350 -0.001 0.000 0.271 319 E C -0.955 175.732 176.600 0.145 0.000 0.919 319 E CA -0.751 55.719 56.400 0.116 0.000 0.781 319 E CB 1.221 30.986 29.700 0.107 0.000 1.140 319 E HN 0.513 nan 8.360 nan 0.000 0.402 320 N N 2.063 120.835 118.700 0.119 0.000 2.727 320 N HA -0.191 4.549 4.740 -0.001 0.000 0.251 320 N C -1.282 174.298 175.510 0.118 0.000 1.040 320 N CA 0.703 53.801 53.050 0.080 0.000 0.712 320 N CB -0.749 37.757 38.487 0.032 0.000 0.912 320 N HN 0.601 nan 8.380 nan 0.000 0.545 321 W N 1.811 123.095 121.300 -0.026 0.000 2.496 321 W HA 0.453 5.113 4.660 -0.000 0.000 0.327 321 W C -1.921 174.575 176.519 -0.039 0.000 1.086 321 W CA -1.004 56.319 57.345 -0.036 0.000 1.222 321 W CB 0.943 30.392 29.460 -0.017 0.000 1.304 321 W HN 0.039 nan 8.180 nan 0.000 0.547 322 P HA 0.473 nan 4.420 nan 0.000 0.281 322 P C -2.580 174.139 177.300 -0.969 0.000 1.281 322 P CA -1.185 60.946 63.100 -1.615 0.000 0.811 322 P CB -0.237 30.811 31.700 -1.087 0.000 1.154 323 P HA 0.189 nan 4.420 nan 0.000 0.269 323 P C -0.583 176.458 177.300 -0.431 0.000 1.217 323 P CA -0.090 62.658 63.100 -0.588 0.000 0.783 323 P CB 0.056 31.428 31.700 -0.547 0.000 0.898 324 A N 1.629 124.260 122.820 -0.314 0.000 2.386 324 A HA 0.526 4.845 4.320 -0.001 0.000 0.248 324 A C 0.314 177.774 177.584 -0.207 0.000 1.082 324 A CA 0.288 52.181 52.037 -0.240 0.000 0.789 324 A CB -0.313 18.563 19.000 -0.207 0.000 1.025 324 A HN 0.599 nan 8.150 nan 0.000 0.490 325 S N 0.494 116.094 115.700 -0.166 0.000 2.618 325 S HA 0.666 5.136 4.470 -0.001 0.000 0.277 325 S C -0.632 173.909 174.600 -0.099 0.000 1.138 325 S CA -0.711 57.410 58.200 -0.133 0.000 0.844 325 S CB 0.721 63.838 63.200 -0.138 0.000 1.127 325 S HN 0.577 nan 8.310 nan 0.000 0.474 326 I N 2.187 122.710 120.570 -0.078 0.000 2.452 326 I HA 0.394 4.563 4.170 -0.001 0.000 0.287 326 I C 0.980 177.063 176.117 -0.056 0.000 1.079 326 I CA -0.249 61.015 61.300 -0.060 0.000 1.387 326 I CB 0.717 38.688 38.000 -0.048 0.000 1.404 326 I HN 0.894 nan 8.210 nan 0.000 0.522 327 A N 6.185 128.974 122.820 -0.051 0.000 2.407 327 A HA 0.192 4.512 4.320 -0.001 0.000 0.248 327 A C -0.082 177.480 177.584 -0.036 0.000 1.082 327 A CA -0.598 51.412 52.037 -0.045 0.000 0.785 327 A CB 0.116 19.090 19.000 -0.042 0.000 1.020 327 A HN 0.685 nan 8.150 nan 0.000 0.489 328 D N 1.155 121.535 120.400 -0.033 0.000 2.371 328 D HA 0.273 4.913 4.640 -0.001 0.000 0.242 328 D C 0.433 176.719 176.300 -0.023 0.000 1.218 328 D CA 0.201 54.185 54.000 -0.027 0.000 0.945 328 D CB 0.499 41.284 40.800 -0.025 0.000 1.137 328 D HN 0.632 nan 8.370 nan 0.000 0.464 329 E N 0.000 120.189 120.200 -0.019 0.000 2.725 329 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 329 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 329 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 329 E HN 0.000 nan 8.360 nan 0.000 0.440