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_B 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 0.000 176.909 177.300 -0.651 0.000 1.155 247 P CA 0.000 62.884 63.100 -0.361 0.000 0.800 247 P CB 0.000 31.503 31.700 -0.328 0.000 0.726 248 E N 1.458 121.305 120.200 -0.589 0.000 2.176 248 E HA 0.615 4.965 4.350 0.001 0.000 0.267 248 E C -1.217 175.099 176.600 -0.473 0.000 0.893 248 E CA -0.495 55.608 56.400 -0.495 0.000 0.761 248 E CB 0.815 30.392 29.700 -0.204 0.000 1.133 248 E HN 0.306 nan 8.360 nan 0.000 0.409 249 F N 1.405 121.366 119.950 0.018 0.000 2.613 249 F HA 0.420 4.947 4.527 0.000 0.000 0.342 249 F C 0.221 176.040 175.800 0.031 0.000 1.066 249 F CA -1.109 56.906 58.000 0.026 0.000 1.002 249 F CB 1.460 40.472 39.000 0.021 0.000 1.319 249 F HN 0.270 nan 8.300 nan 0.000 0.495 250 D N 1.383 121.939 120.400 0.261 0.000 2.404 250 D HA 0.218 4.859 4.640 0.001 0.000 0.267 250 D C -2.036 174.352 176.300 0.146 0.000 1.194 250 D CA -1.140 52.955 54.000 0.159 0.000 0.910 250 D CB 1.399 42.274 40.800 0.124 0.000 1.090 250 D HN 0.094 nan 8.370 nan 0.000 0.511 251 P HA -0.128 nan 4.420 nan 0.000 0.217 251 P C 1.674 179.032 177.300 0.098 0.000 1.148 251 P CA 0.484 63.644 63.100 0.099 0.000 0.834 251 P CB 0.627 32.378 31.700 0.085 0.000 0.783 252 I N -1.055 119.573 120.570 0.097 0.000 2.454 252 I HA -0.213 3.957 4.170 0.001 0.000 0.254 252 I C 1.742 177.936 176.117 0.128 0.000 1.156 252 I CA 1.095 62.452 61.300 0.096 0.000 1.433 252 I CB -0.190 37.854 38.000 0.073 0.000 1.082 252 I HN -0.118 nan 8.210 nan 0.000 0.432 253 L N 0.379 121.696 121.223 0.156 0.000 2.187 253 L HA -0.196 4.144 4.340 0.001 0.000 0.213 253 L C 2.116 179.204 176.870 0.365 0.000 1.100 253 L CA 0.862 55.844 54.840 0.237 0.000 0.765 253 L CB -0.660 41.582 42.059 0.305 0.000 0.904 253 L HN 0.416 nan 8.230 nan 0.000 0.437 254 L N -2.338 119.022 121.223 0.227 0.000 2.607 254 L HA 0.276 4.616 4.340 0.001 0.000 0.228 254 L C 1.281 178.269 176.870 0.198 0.000 1.123 254 L CA 0.103 55.014 54.840 0.118 0.000 0.890 254 L CB -1.653 40.368 42.059 -0.064 0.000 1.103 254 L HN -0.031 nan 8.230 nan 0.000 0.468 255 R N 1.258 121.895 120.500 0.228 0.000 2.543 255 R HA 0.577 4.918 4.340 0.001 0.000 0.277 255 R C -2.546 173.948 176.300 0.323 0.000 1.074 255 R CA -1.374 54.862 56.100 0.227 0.000 1.076 255 R CB -1.515 28.870 30.300 0.142 0.000 0.993 255 R HN 0.239 nan 8.270 nan 0.000 0.459 256 P HA 0.028 nan 4.420 nan 0.000 0.270 256 P C 1.198 178.535 177.300 0.062 0.000 1.223 256 P CA 0.117 63.278 63.100 0.102 0.000 0.785 256 P CB 0.780 32.492 31.700 0.020 0.000 0.923 257 V N -1.714 118.199 119.914 -0.002 0.000 2.759 257 V HA -0.162 3.958 4.120 0.001 0.000 0.256 257 V C 1.149 177.245 176.094 0.004 0.000 1.080 257 V CA 1.739 64.043 62.300 0.007 0.000 1.101 257 V CB -1.257 30.553 31.823 -0.021 0.000 0.698 257 V HN 0.296 nan 8.190 nan 0.000 0.477 258 D N 0.847 121.246 120.400 -0.002 0.000 2.264 258 D HA -0.113 4.527 4.640 0.001 0.000 0.208 258 D C 1.647 177.956 176.300 0.014 0.000 0.966 258 D CA 1.378 55.379 54.000 0.002 0.000 0.864 258 D CB -0.249 40.550 40.800 -0.002 0.000 0.933 258 D HN 0.478 nan 8.370 nan 0.000 0.499 259 D N 0.016 120.432 120.400 0.027 0.000 2.263 259 D HA -0.051 4.589 4.640 0.001 0.000 0.208 259 D C 1.972 178.288 176.300 0.026 0.000 0.971 259 D CA 0.279 54.299 54.000 0.032 0.000 0.867 259 D CB -0.050 40.780 40.800 0.050 0.000 0.929 259 D HN 0.264 nan 8.370 nan 0.000 0.492 260 L N -0.221 121.015 121.223 0.021 0.000 2.418 260 L HA 0.065 4.406 4.340 0.001 0.000 0.218 260 L C 1.052 177.927 176.870 0.009 0.000 1.125 260 L CA 0.640 55.489 54.840 0.015 0.000 0.835 260 L CB -0.738 41.328 42.059 0.011 0.000 0.953 260 L HN 0.093 nan 8.230 nan 0.000 0.454 261 E N 0.800 121.004 120.200 0.008 0.000 2.230 261 E HA -0.188 4.162 4.350 0.001 0.000 0.206 261 E C 0.074 176.675 176.600 0.001 0.000 1.309 261 E CA 0.709 57.111 56.400 0.005 0.000 0.697 261 E CB -2.666 27.037 29.700 0.006 0.000 1.146 261 E HN 0.190 nan 8.360 nan 0.000 0.363 262 L N 0.502 121.724 121.223 -0.002 0.000 2.482 262 L HA 0.635 4.975 4.340 0.001 0.000 0.242 262 L C 2.022 178.889 176.870 -0.005 0.000 1.210 262 L CA 0.639 55.476 54.840 -0.005 0.000 0.819 262 L CB 0.354 42.408 42.059 -0.009 0.000 1.203 262 L HN 0.848 nan 8.230 nan 0.000 0.495 263 T N -2.456 112.094 114.554 -0.006 0.000 2.932 263 T HA 0.170 4.521 4.350 0.001 0.000 0.312 263 T C 1.481 176.177 174.700 -0.007 0.000 1.071 263 T CA -0.661 61.436 62.100 -0.006 0.000 1.128 263 T CB 0.636 69.501 68.868 -0.006 0.000 0.984 263 T HN 0.250 nan 8.240 nan 0.000 0.549 264 V N 2.420 122.331 119.914 -0.006 0.000 2.324 264 V HA -0.195 3.926 4.120 0.001 0.000 0.250 264 V C 2.963 179.052 176.094 -0.008 0.000 1.060 264 V CA 2.392 64.689 62.300 -0.006 0.000 1.042 264 V CB -1.037 30.783 31.823 -0.005 0.000 0.650 264 V HN 0.974 nan 8.190 nan 0.000 0.450 265 R N 0.014 120.509 120.500 -0.008 0.000 2.070 265 R HA -0.158 4.182 4.340 0.001 0.000 0.233 265 R C 2.548 178.840 176.300 -0.013 0.000 1.137 265 R CA 2.019 58.113 56.100 -0.010 0.000 0.945 265 R CB -0.403 29.892 30.300 -0.008 0.000 0.845 265 R HN 0.493 nan 8.270 nan 0.000 0.430 266 S N 0.372 116.064 115.700 -0.014 0.000 2.359 266 S HA -0.183 4.288 4.470 0.001 0.000 0.224 266 S C 2.003 176.589 174.600 -0.022 0.000 1.035 266 S CA 1.288 59.477 58.200 -0.017 0.000 1.018 266 S CB -0.395 62.795 63.200 -0.015 0.000 0.876 266 S HN 0.590 nan 8.310 nan 0.000 0.448 267 A N 2.529 125.337 122.820 -0.020 0.000 1.908 267 A HA -0.182 4.138 4.320 0.001 0.000 0.218 267 A C 1.918 179.485 177.584 -0.029 0.000 1.181 267 A CA 1.790 53.812 52.037 -0.024 0.000 0.627 267 A CB -0.775 18.214 19.000 -0.018 0.000 0.818 267 A HN 0.457 nan 8.150 nan 0.000 0.445 268 N N -0.168 118.519 118.700 -0.021 0.000 2.166 268 N HA -0.130 4.611 4.740 0.001 0.000 0.186 268 N C 1.644 177.137 175.510 -0.028 0.000 1.019 268 N CA 1.604 54.642 53.050 -0.020 0.000 0.856 268 N CB -0.914 37.566 38.487 -0.012 0.000 0.993 268 N HN 0.547 nan 8.380 nan 0.000 0.426 269 C N 0.798 120.081 119.300 -0.028 0.000 2.440 269 C HA 0.077 4.537 4.460 0.001 0.000 0.278 269 C C 1.676 176.637 174.990 -0.047 0.000 1.295 269 C CA -0.392 58.607 59.018 -0.031 0.000 1.738 269 C CB -0.971 26.754 27.740 -0.026 0.000 1.987 269 C HN 0.297 nan 8.230 nan 0.000 0.492 273 E N 0.271 120.417 120.200 -0.090 0.000 2.451 273 E HA 0.460 4.810 4.350 0.001 0.000 0.194 273 E C 0.837 177.370 176.600 -0.112 0.000 1.027 273 E CA 0.520 56.874 56.400 -0.077 0.000 0.914 273 E CB 0.544 30.204 29.700 -0.066 0.000 1.054 273 E HN 1.417 nan 8.360 nan 0.000 0.461 274 A N 1.062 123.760 122.820 -0.204 0.000 2.860 274 A HA -0.214 4.106 4.320 0.001 0.000 0.267 274 A C 0.419 177.765 177.584 -0.396 0.000 1.421 274 A CA 0.627 52.483 52.037 -0.303 0.000 0.831 274 A CB -2.481 16.519 19.000 -0.001 0.000 1.041 274 A HN 0.314 nan 8.150 nan 0.000 0.623 275 I N 0.949 121.271 120.570 -0.415 0.000 2.316 275 I HA 0.265 4.436 4.170 0.001 0.000 0.286 275 I C 1.273 177.213 176.117 -0.294 0.000 1.107 275 I CA -0.567 60.593 61.300 -0.232 0.000 1.219 275 I CB 0.233 38.156 38.000 -0.129 0.000 1.455 275 I HN 0.354 nan 8.210 nan 0.000 0.498 276 H N 4.244 123.306 119.070 -0.012 0.000 2.553 276 H HA 0.190 4.746 4.556 0.000 0.000 0.276 276 H C -0.256 174.797 175.328 -0.458 0.000 0.979 276 H CA 0.716 56.604 56.048 -0.267 0.000 1.268 276 H CB 0.466 29.992 29.762 -0.394 0.000 1.450 276 H HN 0.369 nan 8.280 nan 0.000 0.527 277 Y N -0.773 119.668 120.300 0.235 0.000 2.630 277 Y HA 0.260 4.811 4.550 0.001 0.000 0.337 277 Y C 1.520 177.492 175.900 0.121 0.000 1.051 277 Y CA -0.862 57.368 58.100 0.217 0.000 1.121 277 Y CB 1.410 40.085 38.460 0.359 0.000 1.299 277 Y HN -0.268 nan 8.280 nan 0.000 0.498 278 I N 0.603 121.336 120.570 0.270 0.000 2.493 278 I HA -0.171 4.000 4.170 0.001 0.000 0.254 278 I C 2.133 178.244 176.117 -0.011 0.000 1.160 278 I CA 1.652 63.016 61.300 0.106 0.000 1.445 278 I CB -0.480 37.581 38.000 0.102 0.000 1.086 278 I HN 0.962 nan 8.210 nan 0.000 0.433 279 G N 0.399 109.175 108.800 -0.040 0.000 2.422 279 G HA2 -0.194 3.766 3.960 0.001 0.000 0.218 279 G HA3 -0.194 3.766 3.960 0.001 0.000 0.218 279 G C 1.278 175.623 174.900 -0.926 0.000 1.140 279 G CA 0.524 45.223 45.100 -0.667 0.000 0.775 279 G HN 0.280 nan 8.290 nan 0.000 0.545 280 D N 0.212 120.352 120.400 -0.434 0.000 2.117 280 D HA -0.098 4.543 4.640 0.001 0.000 0.197 280 D C 2.394 178.578 176.300 -0.192 0.000 0.987 280 D CA 0.708 54.575 54.000 -0.222 0.000 0.829 280 D CB -0.139 40.723 40.800 0.103 0.000 0.961 280 D HN 0.258 nan 8.370 nan 0.000 0.460 281 L N 1.201 122.349 121.223 -0.126 0.000 2.044 281 L HA -0.120 4.221 4.340 0.001 0.000 0.205 281 L C 2.431 179.234 176.870 -0.112 0.000 1.075 281 L CA 1.269 56.052 54.840 -0.094 0.000 0.747 281 L CB -0.714 41.313 42.059 -0.054 0.000 0.903 281 L HN 0.001 nan 8.230 nan 0.000 0.435 282 V N -2.674 117.159 119.914 -0.135 0.000 2.720 282 V HA -0.238 3.883 4.120 0.001 0.000 0.256 282 V C 2.059 178.073 176.094 -0.134 0.000 1.082 282 V CA 1.702 63.932 62.300 -0.118 0.000 1.101 282 V CB -1.177 30.581 31.823 -0.110 0.000 0.693 282 V HN 0.644 nan 8.190 nan 0.000 0.479 283 Q N -0.013 119.673 119.800 -0.189 0.000 2.389 283 Q HA 0.099 4.439 4.340 0.001 0.000 0.204 283 Q C 0.586 176.520 176.000 -0.111 0.000 0.944 283 Q CA 0.202 55.903 55.803 -0.171 0.000 0.908 283 Q CB 0.161 28.747 28.738 -0.254 0.000 1.002 283 Q HN 0.558 nan 8.270 nan 0.000 0.493 284 R N 1.410 121.851 120.500 -0.098 0.000 2.531 284 R HA 0.176 4.516 4.340 0.001 0.000 0.273 284 R C 0.442 176.710 176.300 -0.053 0.000 1.070 284 R CA 0.112 56.172 56.100 -0.067 0.000 1.112 284 R CB 0.282 30.545 30.300 -0.061 0.000 1.049 284 R HN 0.078 nan 8.270 nan 0.000 0.508 285 T N -3.317 111.213 114.554 -0.040 0.000 2.943 285 T HA 0.163 4.513 4.350 0.001 0.000 0.284 285 T C 1.107 175.790 174.700 -0.028 0.000 1.015 285 T CA -0.865 61.216 62.100 -0.032 0.000 1.042 285 T CB 1.822 70.675 68.868 -0.025 0.000 1.055 285 T HN 0.627 nan 8.240 nan 0.000 0.500 286 E N 0.400 120.586 120.200 -0.024 0.000 2.077 286 E HA -0.133 4.217 4.350 0.001 0.000 0.193 286 E C 1.895 178.484 176.600 -0.018 0.000 0.989 286 E CA 1.068 57.456 56.400 -0.021 0.000 0.800 286 E CB -0.174 29.515 29.700 -0.018 0.000 0.746 286 E HN 0.540 nan 8.360 nan 0.000 0.452 287 V N 1.385 121.289 119.914 -0.017 0.000 2.287 287 V HA -0.280 3.840 4.120 0.001 0.000 0.248 287 V C 2.436 178.521 176.094 -0.015 0.000 1.053 287 V CA 2.347 64.639 62.300 -0.014 0.000 1.027 287 V CB -0.576 31.240 31.823 -0.012 0.000 0.646 287 V HN 0.397 nan 8.190 nan 0.000 0.447 288 E N -0.249 119.941 120.200 -0.018 0.000 2.077 288 E HA -0.200 4.151 4.350 0.001 0.000 0.193 288 E C 2.232 178.820 176.600 -0.020 0.000 0.989 288 E CA 1.252 57.642 56.400 -0.018 0.000 0.800 288 E CB -0.085 29.602 29.700 -0.021 0.000 0.746 288 E HN 0.574 nan 8.360 nan 0.000 0.452 289 L N 0.689 121.898 121.223 -0.023 0.000 2.109 289 L HA -0.045 4.295 4.340 0.001 0.000 0.207 289 L C 1.575 178.433 176.870 -0.020 0.000 1.086 289 L CA 0.262 55.087 54.840 -0.024 0.000 0.760 289 L CB -0.246 41.796 42.059 -0.028 0.000 0.910 289 L HN 0.152 nan 8.230 nan 0.000 0.437 293 P HA 0.013 nan 4.420 nan 0.000 0.216 293 P C 0.731 178.025 177.300 -0.010 0.000 1.153 293 P CA 1.382 64.477 63.100 -0.009 0.000 0.858 293 P CB -0.098 31.597 31.700 -0.009 0.000 0.789 294 N N -2.118 116.574 118.700 -0.012 0.000 2.184 294 N HA 0.174 4.915 4.740 0.001 0.000 0.206 294 N C -0.289 175.213 175.510 -0.013 0.000 1.151 294 N CA -0.147 52.896 53.050 -0.012 0.000 0.878 294 N CB 0.296 38.776 38.487 -0.012 0.000 1.014 294 N HN 0.042 nan 8.380 nan 0.000 0.512 295 L N 1.117 122.332 121.223 -0.015 0.000 2.265 295 L HA 0.552 4.892 4.340 0.001 0.000 0.289 295 L C 0.658 177.521 176.870 -0.013 0.000 1.033 295 L CA -0.780 54.051 54.840 -0.015 0.000 0.814 295 L CB 1.299 43.346 42.059 -0.019 0.000 1.203 295 L HN 0.047 nan 8.230 nan 0.000 0.423 300 L N 2.814 124.029 121.223 -0.013 0.000 2.083 300 L HA -0.037 4.303 4.340 0.001 0.000 0.209 300 L C 2.334 179.197 176.870 -0.012 0.000 1.083 300 L CA 2.202 57.033 54.840 -0.014 0.000 0.752 300 L CB -1.807 40.244 42.059 -0.014 0.000 0.899 300 L HN 0.454 nan 8.230 nan 0.000 0.433 301 T N -1.025 113.523 114.554 -0.010 0.000 2.788 301 T HA -0.219 4.132 4.350 0.001 0.000 0.268 301 T C 1.700 176.395 174.700 -0.008 0.000 1.044 301 T CA 1.393 63.488 62.100 -0.009 0.000 1.139 301 T CB -0.091 68.773 68.868 -0.007 0.000 0.867 301 T HN 0.433 nan 8.240 nan 0.000 0.454 302 E N 0.924 121.119 120.200 -0.009 0.000 2.077 302 E HA -0.088 4.263 4.350 0.001 0.000 0.193 302 E C 0.906 177.501 176.600 -0.009 0.000 0.989 302 E CA 0.500 56.895 56.400 -0.008 0.000 0.800 302 E CB -0.244 29.451 29.700 -0.008 0.000 0.746 302 E HN 0.461 nan 8.360 nan 0.000 0.452 306 V N 1.849 121.761 119.914 -0.004 0.000 2.343 306 V HA -0.141 3.980 4.120 0.001 0.000 0.247 306 V C 2.572 178.666 176.094 -0.001 0.000 1.051 306 V CA 1.425 63.724 62.300 -0.001 0.000 1.036 306 V CB -0.446 31.375 31.823 -0.002 0.000 0.654 306 V HN 0.204 nan 8.190 nan 0.000 0.451 307 L N 0.076 121.296 121.223 -0.004 0.000 1.994 307 L HA -0.166 4.174 4.340 0.001 0.000 0.208 307 L C 2.804 179.673 176.870 -0.002 0.000 1.071 307 L CA 1.675 56.513 54.840 -0.004 0.000 0.745 307 L CB -0.876 41.176 42.059 -0.011 0.000 0.892 307 L HN 0.365 nan 8.230 nan 0.000 0.431 308 A N 0.278 123.096 122.820 -0.004 0.000 1.917 308 A HA -0.278 4.042 4.320 0.001 0.000 0.219 308 A C 2.454 180.038 177.584 0.001 0.000 1.182 308 A CA 2.224 54.259 52.037 -0.002 0.000 0.633 308 A CB -0.864 18.134 19.000 -0.003 0.000 0.819 308 A HN 0.569 nan 8.150 nan 0.000 0.448 309 S N -0.770 114.931 115.700 0.002 0.000 2.500 309 S HA -0.105 4.366 4.470 0.001 0.000 0.239 309 S C 1.471 176.075 174.600 0.006 0.000 0.989 309 S CA 1.256 59.458 58.200 0.004 0.000 0.951 309 S CB -0.292 62.911 63.200 0.004 0.000 0.759 309 S HN 0.636 nan 8.310 nan 0.000 0.523 310 R N -0.068 120.437 120.500 0.007 0.000 2.543 310 R HA 0.344 4.684 4.340 0.001 0.000 0.323 310 R C 1.173 177.479 176.300 0.010 0.000 1.002 310 R CA 0.281 56.388 56.100 0.011 0.000 1.106 310 R CB 0.463 30.772 30.300 0.015 0.000 1.280 310 R HN 0.468 nan 8.270 nan 0.000 0.549 311 G N 1.484 110.287 108.800 0.006 0.000 2.143 311 G HA2 -0.275 3.685 3.960 0.001 0.000 0.248 311 G HA3 -0.275 3.685 3.960 0.001 0.000 0.248 311 G C -0.002 174.899 174.900 0.003 0.000 0.991 311 G CA 0.164 45.267 45.100 0.005 0.000 0.689 311 G HN 0.158 nan 8.290 nan 0.000 0.522 312 L N -0.048 121.175 121.223 0.000 0.000 2.304 312 L HA 0.890 5.230 4.340 0.001 0.000 0.268 312 L C 0.725 177.589 176.870 -0.011 0.000 1.010 312 L CA -0.339 54.498 54.840 -0.005 0.000 0.813 312 L CB 2.120 44.176 42.059 -0.004 0.000 1.315 312 L HN 0.482 nan 8.230 nan 0.000 0.445 313 S N -0.550 115.138 115.700 -0.018 0.000 2.643 313 S HA 0.625 5.095 4.470 0.001 0.000 0.270 313 S C -0.994 173.587 174.600 -0.032 0.000 1.166 313 S CA -1.034 57.153 58.200 -0.021 0.000 0.815 313 S CB 1.126 64.315 63.200 -0.018 0.000 1.139 313 S HN 0.384 nan 8.310 nan 0.000 0.472 314 L N 1.015 122.219 121.223 -0.032 0.000 2.439 314 L HA 0.613 4.954 4.340 0.001 0.000 0.259 314 L C 1.473 178.319 176.870 -0.040 0.000 1.129 314 L CA 0.215 55.031 54.840 -0.040 0.000 0.803 314 L CB 0.416 42.453 42.059 -0.035 0.000 1.161 314 L HN 1.345 nan 8.230 nan 0.000 0.462 315 G N 1.845 110.616 108.800 -0.048 0.000 2.249 315 G HA2 -0.285 3.675 3.960 0.001 0.000 0.273 315 G HA3 -0.285 3.675 3.960 0.001 0.000 0.273 315 G C 0.054 174.928 174.900 -0.043 0.000 1.036 315 G CA -0.067 45.007 45.100 -0.043 0.000 0.824 315 G HN 0.423 nan 8.290 nan 0.000 0.504 316 M N -0.177 119.390 119.600 -0.055 0.000 2.162 316 M HA 0.288 4.768 4.480 0.001 0.000 0.356 316 M C 0.887 177.152 176.300 -0.058 0.000 1.303 316 M CA -0.355 54.916 55.300 -0.050 0.000 1.116 316 M CB 1.045 33.614 32.600 -0.052 0.000 1.632 316 M HN 0.264 nan 8.290 nan 0.000 0.469 317 R N 2.575 123.054 120.500 -0.035 0.000 2.340 317 R HA 0.477 4.817 4.340 0.001 0.000 0.300 317 R C -1.405 174.885 176.300 -0.017 0.000 1.069 317 R CA -0.446 55.637 56.100 -0.028 0.000 0.984 317 R CB 0.616 30.910 30.300 -0.010 0.000 1.003 317 R HN 0.520 nan 8.270 nan 0.000 0.459 318 L N 2.659 123.873 121.223 -0.016 0.000 2.334 318 L HA 0.437 4.777 4.340 0.001 0.000 0.270 318 L C -0.172 176.742 176.870 0.075 0.000 1.018 318 L CA -0.276 54.580 54.840 0.026 0.000 0.811 318 L CB 1.878 43.937 42.059 0.000 0.000 1.271 318 L HN 0.647 nan 8.230 nan 0.000 0.443 319 E N 1.928 122.193 120.200 0.108 0.000 2.199 319 E HA 0.325 4.675 4.350 0.001 0.000 0.269 319 E C -0.796 175.891 176.600 0.145 0.000 0.899 319 E CA -0.578 55.890 56.400 0.113 0.000 0.772 319 E CB 1.291 31.047 29.700 0.094 0.000 1.155 319 E HN 0.511 nan 8.360 nan 0.000 0.408 320 N N 2.195 120.969 118.700 0.124 0.000 2.708 320 N HA -0.192 4.549 4.740 0.001 0.000 0.255 320 N C -1.167 174.423 175.510 0.133 0.000 1.046 320 N CA 0.720 53.826 53.050 0.094 0.000 0.715 320 N CB -0.650 37.872 38.487 0.059 0.000 0.895 320 N HN 0.565 nan 8.380 nan 0.000 0.545 321 W N 1.912 123.204 121.300 -0.014 0.000 2.551 321 W HA 0.482 5.142 4.660 0.000 0.000 0.330 321 W C -2.039 174.466 176.519 -0.024 0.000 1.063 321 W CA -1.044 56.287 57.345 -0.024 0.000 1.222 321 W CB 0.984 30.440 29.460 -0.008 0.000 1.349 321 W HN 0.035 nan 8.180 nan 0.000 0.536 322 P HA 0.470 nan 4.420 nan 0.000 0.281 322 P C -2.562 174.198 177.300 -0.900 0.000 1.264 322 P CA -1.253 60.941 63.100 -1.510 0.000 0.824 322 P CB -0.121 30.961 31.700 -1.031 0.000 1.092 323 P HA 0.108 nan 4.420 nan 0.000 0.269 323 P C -0.470 176.577 177.300 -0.423 0.000 1.205 323 P CA 0.129 62.876 63.100 -0.588 0.000 0.780 323 P CB 0.035 31.372 31.700 -0.604 0.000 0.858 324 A N 1.870 124.499 122.820 -0.318 0.000 2.386 324 A HA 0.519 4.839 4.320 0.001 0.000 0.248 324 A C 0.404 177.862 177.584 -0.210 0.000 1.082 324 A CA 0.312 52.204 52.037 -0.241 0.000 0.789 324 A CB -0.215 18.655 19.000 -0.216 0.000 1.025 324 A HN 0.598 nan 8.150 nan 0.000 0.490 325 S N 0.735 116.335 115.700 -0.166 0.000 2.618 325 S HA 0.681 5.151 4.470 0.001 0.000 0.277 325 S C -0.619 173.922 174.600 -0.098 0.000 1.138 325 S CA -0.728 57.392 58.200 -0.133 0.000 0.844 325 S CB 0.778 63.898 63.200 -0.133 0.000 1.127 325 S HN 0.579 nan 8.310 nan 0.000 0.474 326 I N 2.217 122.739 120.570 -0.079 0.000 2.396 326 I HA 0.384 4.554 4.170 0.001 0.000 0.289 326 I C 0.995 177.080 176.117 -0.054 0.000 1.056 326 I CA -0.379 60.885 61.300 -0.060 0.000 1.365 326 I CB 0.779 38.749 38.000 -0.049 0.000 1.407 326 I HN 0.901 nan 8.210 nan 0.000 0.509 327 A N 4.743 127.534 122.820 -0.049 0.000 2.462 327 A HA 0.386 4.707 4.320 0.001 0.000 0.243 327 A C 0.371 177.935 177.584 -0.034 0.000 1.076 327 A CA 0.227 52.239 52.037 -0.042 0.000 0.773 327 A CB -0.088 18.890 19.000 -0.038 0.000 1.010 327 A HN 0.843 nan 8.150 nan 0.000 0.493 328 D N 0.000 120.382 120.400 -0.031 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