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 3h8h_1_A DATA FIRST_RESID 224 DATA SEQUENCE SEIELVFRPH PTLMEKXXXA QTRYIKTSGN ATVDHLSKYL AVRLALEELX DATA SEQUENCE XXXXXXXXXX XTASEKQYTI YIATASGQFT VLNGSFSLEL VSEKYWKVNK DATA SEQUENCE PMELYYA 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 224 S HA 0.000 nan 4.470 nan 0.000 0.327 224 S C 0.000 174.606 174.600 0.010 0.000 1.055 224 S CA 0.000 58.207 58.200 0.011 0.000 1.107 224 S CB 0.000 63.208 63.200 0.014 0.000 0.593 225 E N 3.622 123.828 120.200 0.010 0.000 2.313 225 E HA 0.487 4.853 4.350 0.026 0.000 0.276 225 E C -0.705 175.900 176.600 0.008 0.000 1.031 225 E CA -0.545 55.859 56.400 0.006 0.000 0.857 225 E CB 0.589 30.294 29.700 0.008 0.000 1.040 225 E HN 0.698 nan 8.360 nan 0.000 0.408 226 I N 3.797 124.365 120.570 -0.004 0.000 2.436 226 I HA 0.231 4.417 4.170 0.026 0.000 0.289 226 I C -0.254 175.846 176.117 -0.028 0.000 1.010 226 I CA -0.655 60.638 61.300 -0.012 0.000 1.098 226 I CB 1.867 39.851 38.000 -0.027 0.000 1.266 226 I HN 0.518 nan 8.210 nan 0.000 0.434 227 E N 6.584 126.771 120.200 -0.022 0.000 2.231 227 E HA 0.706 5.072 4.350 0.026 0.000 0.277 227 E C -1.185 175.355 176.600 -0.100 0.000 0.999 227 E CA -0.629 55.755 56.400 -0.026 0.000 0.827 227 E CB 2.288 32.001 29.700 0.020 0.000 1.101 227 E HN 0.383 nan 8.360 nan 0.000 0.393 228 L N 1.652 122.801 121.223 -0.124 0.000 2.409 228 L HA 0.617 4.973 4.340 0.026 0.000 0.262 228 L C -1.051 175.680 176.870 -0.233 0.000 0.992 228 L CA -1.214 53.462 54.840 -0.274 0.000 0.817 228 L CB 1.971 43.806 42.059 -0.374 0.000 1.350 228 L HN 0.275 nan 8.230 nan 0.000 0.411 229 V N 2.078 121.781 119.914 -0.351 0.000 2.487 229 V HA 0.577 4.713 4.120 0.026 0.000 0.298 229 V C -1.406 174.421 176.094 -0.445 0.000 1.028 229 V CA -0.183 61.887 62.300 -0.382 0.000 0.860 229 V CB 1.667 33.287 31.823 -0.338 0.000 0.991 229 V HN 0.502 nan 8.190 nan 0.000 0.427 230 F N 6.378 126.133 119.950 -0.324 0.000 2.436 230 F HA 0.759 5.302 4.527 0.027 0.000 0.340 230 F C 0.508 176.154 175.800 -0.257 0.000 1.113 230 F CA -0.457 57.407 58.000 -0.227 0.000 1.022 230 F CB 1.811 40.798 39.000 -0.023 0.000 1.128 230 F HN 0.411 nan 8.300 nan 0.000 0.466 231 R N 3.736 124.171 120.500 -0.108 0.000 2.725 231 R HA 0.424 4.780 4.340 0.026 0.000 0.277 231 R C -2.775 173.218 176.300 -0.513 0.000 0.987 231 R CA -2.123 53.822 56.100 -0.259 0.000 0.901 231 R CB 2.274 32.352 30.300 -0.369 0.000 1.207 231 R HN 0.265 nan 8.270 nan 0.000 0.463 232 P HA -0.109 nan 4.420 nan 0.000 0.268 232 P C -0.749 176.357 177.300 -0.322 0.000 1.204 232 P CA 0.218 62.758 63.100 -0.934 0.000 0.768 232 P CB 0.393 31.855 31.700 -0.396 0.000 0.842 233 H N 6.687 125.529 119.070 -0.381 0.000 3.125 233 H HA -0.029 4.542 4.556 0.025 0.000 0.310 233 H C -1.170 173.938 175.328 -0.367 0.000 0.980 233 H CA -0.795 55.004 56.048 -0.414 0.000 1.422 233 H CB 0.439 29.841 29.762 -0.599 0.000 1.432 233 H HN 0.297 nan 8.280 nan 0.000 0.577 234 P HA -0.102 nan 4.420 nan 0.000 0.223 234 P C 1.043 178.297 177.300 -0.076 0.000 1.151 234 P CA 1.508 64.483 63.100 -0.208 0.000 0.787 234 P CB 0.300 31.858 31.700 -0.236 0.000 0.788 235 T N -4.491 110.089 114.554 0.044 0.000 2.969 235 T HA 0.203 4.568 4.350 0.026 0.000 0.250 235 T C 1.808 176.481 174.700 -0.045 0.000 1.021 235 T CA -0.054 62.056 62.100 0.016 0.000 1.003 235 T CB -0.795 68.081 68.868 0.013 0.000 1.040 235 T HN -0.015 nan 8.240 nan 0.000 0.492 236 L N 0.111 121.264 121.223 -0.117 0.000 2.375 236 L HA 0.368 4.724 4.340 0.026 0.000 0.215 236 L C 0.801 177.601 176.870 -0.116 0.000 1.108 236 L CA 0.315 54.990 54.840 -0.275 0.000 0.830 236 L CB -0.154 41.517 42.059 -0.646 0.000 0.959 236 L HN 0.251 nan 8.230 nan 0.000 0.457 237 M N 0.655 120.222 119.600 -0.054 0.000 2.363 237 M HA 0.252 4.748 4.480 0.026 0.000 0.343 237 M C 0.328 176.622 176.300 -0.011 0.000 1.165 237 M CA -0.276 55.017 55.300 -0.011 0.000 1.046 237 M CB 1.096 33.689 32.600 -0.011 0.000 1.648 237 M HN -0.012 nan 8.290 nan 0.000 0.452 238 E N 1.868 122.071 120.200 0.004 0.000 2.351 238 E HA 0.442 4.808 4.350 0.026 0.000 0.266 238 E C 0.561 177.164 176.600 0.005 0.000 1.031 238 E CA 0.110 56.512 56.400 0.002 0.000 0.911 238 E CB -0.454 29.251 29.700 0.008 0.000 0.986 238 E HN 0.704 nan 8.360 nan 0.000 0.446 244 Q N 0.884 120.709 119.800 0.041 0.000 2.312 244 Q HA 0.581 4.937 4.340 0.026 0.000 0.236 244 Q C -0.850 175.167 176.000 0.028 0.000 0.965 244 Q CA 0.015 55.842 55.803 0.041 0.000 0.894 244 Q CB 0.875 29.634 28.738 0.036 0.000 1.225 244 Q HN 0.294 nan 8.270 nan 0.000 0.478 245 T N 1.989 116.550 114.554 0.011 0.000 2.795 245 T HA 0.411 4.777 4.350 0.026 0.000 0.282 245 T C -0.405 174.193 174.700 -0.169 0.000 0.980 245 T CA -0.661 61.372 62.100 -0.111 0.000 1.012 245 T CB 0.568 69.358 68.868 -0.130 0.000 0.936 245 T HN 0.332 nan 8.240 nan 0.000 0.457 246 R N 2.299 122.667 120.500 -0.219 0.000 2.437 246 R HA 0.417 4.773 4.340 0.026 0.000 0.310 246 R C -1.283 174.874 176.300 -0.237 0.000 0.955 246 R CA -0.695 55.352 56.100 -0.087 0.000 0.851 246 R CB 1.390 31.733 30.300 0.070 0.000 1.161 246 R HN 0.602 nan 8.270 nan 0.000 0.446 247 Y N 3.530 123.885 120.300 0.092 0.000 2.331 247 Y HA 0.472 5.038 4.550 0.027 0.000 0.338 247 Y C 0.184 176.125 175.900 0.067 0.000 0.976 247 Y CA -0.697 57.436 58.100 0.055 0.000 1.137 247 Y CB 1.099 39.578 38.460 0.033 0.000 1.172 247 Y HN 0.319 nan 8.280 nan 0.000 0.478 248 I N 2.985 123.644 120.570 0.149 0.000 2.582 248 I HA 0.677 4.863 4.170 0.026 0.000 0.292 248 I C -0.402 175.735 176.117 0.032 0.000 1.066 248 I CA -0.885 60.472 61.300 0.094 0.000 1.053 248 I CB 1.917 39.966 38.000 0.082 0.000 1.241 248 I HN 0.558 nan 8.210 nan 0.000 0.421 249 K N 2.647 123.059 120.400 0.020 0.000 2.292 249 K HA 0.889 5.225 4.320 0.026 0.000 0.257 249 K C -0.715 175.867 176.600 -0.030 0.000 0.940 249 K CA -0.634 55.651 56.287 -0.003 0.000 0.811 249 K CB 2.061 34.569 32.500 0.014 0.000 1.120 249 K HN 0.700 nan 8.250 nan 0.000 0.428 250 T N -0.901 113.628 114.554 -0.042 0.000 2.645 250 T HA 0.563 4.929 4.350 0.026 0.000 0.300 250 T C -0.749 173.933 174.700 -0.030 0.000 1.210 250 T CA 0.210 62.278 62.100 -0.054 0.000 1.034 250 T CB 1.378 70.185 68.868 -0.102 0.000 1.537 250 T HN 0.894 nan 8.240 nan 0.000 0.492 251 S N -0.615 115.071 115.700 -0.023 0.000 2.562 251 S HA 0.494 4.980 4.470 0.026 0.000 0.275 251 S C 1.577 176.180 174.600 0.005 0.000 1.281 251 S CA 0.213 58.410 58.200 -0.005 0.000 1.045 251 S CB 0.620 63.821 63.200 0.001 0.000 0.962 251 S HN 0.955 nan 8.310 nan 0.000 0.503 252 G N 3.285 112.091 108.800 0.011 0.000 2.559 252 G HA2 -0.136 3.840 3.960 0.026 0.000 0.216 252 G HA3 -0.136 3.840 3.960 0.026 0.000 0.216 252 G C 0.994 175.912 174.900 0.031 0.000 1.126 252 G CA 0.417 45.527 45.100 0.018 0.000 0.778 252 G HN 0.820 nan 8.290 nan 0.000 0.543 253 N N 0.272 118.994 118.700 0.036 0.000 2.446 253 N HA 0.250 5.006 4.740 0.026 0.000 0.179 253 N C 1.248 176.816 175.510 0.097 0.000 1.054 253 N CA 0.193 53.275 53.050 0.054 0.000 0.905 253 N CB 0.159 38.674 38.487 0.046 0.000 0.973 253 N HN 0.310 nan 8.380 nan 0.000 0.448 254 A N 1.092 123.975 122.820 0.105 0.000 2.531 254 A HA 0.198 4.534 4.320 0.026 0.000 0.236 254 A C 0.793 178.467 177.584 0.150 0.000 1.062 254 A CA -0.099 52.062 52.037 0.206 0.000 0.760 254 A CB -0.067 18.997 19.000 0.108 0.000 0.995 254 A HN 0.305 nan 8.150 nan 0.000 0.501 255 T N -0.342 114.272 114.554 0.100 0.000 2.874 255 T HA 0.376 4.742 4.350 0.026 0.000 0.281 255 T C 1.186 175.884 174.700 -0.004 0.000 0.994 255 T CA -0.196 61.855 62.100 -0.082 0.000 1.015 255 T CB 1.017 69.670 68.868 -0.358 0.000 1.028 255 T HN 0.437 nan 8.240 nan 0.000 0.523 256 V N 1.121 121.050 119.914 0.026 0.000 2.332 256 V HA -0.153 3.982 4.120 0.026 0.000 0.248 256 V C 2.547 178.668 176.094 0.045 0.000 1.055 256 V CA 2.413 64.746 62.300 0.055 0.000 1.038 256 V CB -1.051 30.798 31.823 0.044 0.000 0.651 256 V HN 1.069 nan 8.190 nan 0.000 0.450 257 D N -0.755 119.628 120.400 -0.028 0.000 2.097 257 D HA -0.196 4.459 4.640 0.026 0.000 0.195 257 D C 2.001 178.348 176.300 0.079 0.000 0.989 257 D CA 1.801 55.796 54.000 -0.007 0.000 0.827 257 D CB -0.203 40.560 40.800 -0.061 0.000 0.966 257 D HN 0.676 nan 8.370 nan 0.000 0.456 258 H N -1.039 118.067 119.070 0.060 0.000 2.319 258 H HA -0.133 4.440 4.556 0.028 0.000 0.297 258 H C 1.978 177.360 175.328 0.090 0.000 1.097 258 H CA 0.826 56.911 56.048 0.061 0.000 1.285 258 H CB -0.009 29.774 29.762 0.034 0.000 1.368 258 H HN 0.126 nan 8.280 nan 0.000 0.495 259 L N 0.897 122.254 121.223 0.223 0.000 2.046 259 L HA -0.198 4.158 4.340 0.026 0.000 0.208 259 L C 2.565 179.579 176.870 0.240 0.000 1.077 259 L CA 1.924 56.897 54.840 0.222 0.000 0.747 259 L CB -0.591 41.611 42.059 0.239 0.000 0.896 259 L HN 0.298 nan 8.230 nan 0.000 0.432 260 S N -1.696 114.111 115.700 0.180 0.000 2.406 260 S HA -0.167 4.318 4.470 0.026 0.000 0.228 260 S C 1.961 176.627 174.600 0.108 0.000 1.020 260 S CA 0.875 59.153 58.200 0.130 0.000 0.965 260 S CB -0.390 62.901 63.200 0.151 0.000 0.798 260 S HN 0.477 nan 8.310 nan 0.000 0.488 261 K N 0.240 120.721 120.400 0.136 0.000 2.062 261 K HA -0.014 4.322 4.320 0.026 0.000 0.205 261 K C 2.015 178.666 176.600 0.085 0.000 1.051 261 K CA 1.357 57.710 56.287 0.110 0.000 0.941 261 K CB -0.476 32.096 32.500 0.120 0.000 0.719 261 K HN 0.541 nan 8.250 nan 0.000 0.440 262 Y N 1.643 121.931 120.300 -0.021 0.000 2.114 262 Y HA -0.288 4.278 4.550 0.026 0.000 0.282 262 Y C 2.039 177.841 175.900 -0.163 0.000 1.165 262 Y CA 1.308 59.370 58.100 -0.064 0.000 1.148 262 Y CB -0.335 38.111 38.460 -0.024 0.000 0.972 262 Y HN -0.052 nan 8.280 nan 0.000 0.504 263 L N 0.942 122.023 121.223 -0.236 0.000 2.046 263 L HA -0.102 4.253 4.340 0.026 0.000 0.208 263 L C 2.569 179.074 176.870 -0.609 0.000 1.077 263 L CA 2.062 56.533 54.840 -0.615 0.000 0.747 263 L CB -1.333 40.272 42.059 -0.757 0.000 0.896 263 L HN 0.377 nan 8.230 nan 0.000 0.432 264 A N -1.343 121.284 122.820 -0.323 0.000 1.908 264 A HA -0.165 4.171 4.320 0.026 0.000 0.218 264 A C 2.265 179.763 177.584 -0.144 0.000 1.181 264 A CA 2.030 54.005 52.037 -0.102 0.000 0.627 264 A CB -1.055 18.028 19.000 0.137 0.000 0.818 264 A HN 0.296 nan 8.150 nan 0.000 0.445 265 V N -0.090 119.719 119.914 -0.174 0.000 2.307 265 V HA -0.258 3.878 4.120 0.026 0.000 0.245 265 V C 2.646 178.592 176.094 -0.247 0.000 1.045 265 V CA 2.195 64.393 62.300 -0.170 0.000 1.024 265 V CB -0.806 30.934 31.823 -0.138 0.000 0.651 265 V HN 0.519 nan 8.190 nan 0.000 0.449 266 R N -0.332 119.926 120.500 -0.404 0.000 2.073 266 R HA -0.108 4.248 4.340 0.026 0.000 0.234 266 R C 2.292 178.406 176.300 -0.310 0.000 1.134 266 R CA 1.522 57.377 56.100 -0.409 0.000 0.952 266 R CB -0.463 29.478 30.300 -0.598 0.000 0.850 266 R HN 0.416 nan 8.270 nan 0.000 0.433 267 L N 0.018 121.024 121.223 -0.360 0.000 2.141 267 L HA -0.079 4.276 4.340 0.026 0.000 0.209 267 L C 2.682 179.465 176.870 -0.144 0.000 1.094 267 L CA 0.895 55.566 54.840 -0.281 0.000 0.763 267 L CB -0.555 41.267 42.059 -0.395 0.000 0.908 267 L HN 0.229 nan 8.230 nan 0.000 0.437 268 A N 0.113 122.863 122.820 -0.117 0.000 1.940 268 A HA -0.235 4.101 4.320 0.026 0.000 0.219 268 A C 2.280 179.825 177.584 -0.065 0.000 1.176 268 A CA 1.929 53.928 52.037 -0.062 0.000 0.631 268 A CB -0.568 18.403 19.000 -0.048 0.000 0.814 268 A HN 0.404 nan 8.150 nan 0.000 0.446 269 L N -1.275 119.895 121.223 -0.088 0.000 2.168 269 L HA 0.035 4.391 4.340 0.026 0.000 0.203 269 L C 2.222 179.052 176.870 -0.067 0.000 1.078 269 L CA 1.290 56.087 54.840 -0.071 0.000 0.780 269 L CB -0.133 41.879 42.059 -0.077 0.000 0.939 269 L HN 0.413 nan 8.230 nan 0.000 0.451 270 E N -0.384 119.763 120.200 -0.088 0.000 2.371 270 E HA -0.094 4.272 4.350 0.026 0.000 0.194 270 E C 0.752 177.319 176.600 -0.054 0.000 1.012 270 E CA 0.645 57.001 56.400 -0.074 0.000 0.860 270 E CB 0.276 29.916 29.700 -0.099 0.000 0.811 270 E HN 0.564 nan 8.360 nan 0.000 0.502 271 E N 0.342 120.510 120.200 -0.054 0.000 2.603 271 E HA 0.088 4.454 4.350 0.026 0.000 0.211 271 E C 0.161 176.750 176.600 -0.019 0.000 0.995 271 E CA -0.221 56.162 56.400 -0.028 0.000 0.990 271 E CB 0.518 30.206 29.700 -0.019 0.000 1.036 271 E HN 0.066 nan 8.360 nan 0.000 0.475 286 A N 1.557 124.372 122.820 -0.008 0.000 2.067 286 A HA 0.165 4.501 4.320 0.026 0.000 0.219 286 A C 2.238 179.830 177.584 0.012 0.000 1.158 286 A CA 1.724 53.761 52.037 0.000 0.000 0.661 286 A CB -0.925 18.076 19.000 0.002 0.000 0.801 286 A HN 0.969 nan 8.150 nan 0.000 0.452 287 S N -0.814 114.885 115.700 -0.002 0.000 2.507 287 S HA 0.079 4.564 4.470 0.026 0.000 0.235 287 S C 1.886 176.493 174.600 0.011 0.000 0.988 287 S CA 1.202 59.400 58.200 -0.004 0.000 0.944 287 S CB -0.104 63.084 63.200 -0.019 0.000 0.762 287 S HN 0.891 nan 8.310 nan 0.000 0.526 288 E N 1.493 121.697 120.200 0.007 0.000 2.385 288 E HA 0.148 4.514 4.350 0.026 0.000 0.194 288 E C 0.802 177.400 176.600 -0.004 0.000 1.013 288 E CA 0.155 56.557 56.400 0.004 0.000 0.866 288 E CB -0.263 29.434 29.700 -0.006 0.000 0.832 288 E HN 0.394 nan 8.360 nan 0.000 0.500 289 K N 0.908 121.303 120.400 -0.008 0.000 2.485 289 K HA 0.029 4.365 4.320 0.026 0.000 0.277 289 K C -0.303 176.238 176.600 -0.098 0.000 0.990 289 K CA 0.178 56.419 56.287 -0.077 0.000 0.994 289 K CB 0.269 32.711 32.500 -0.098 0.000 0.906 289 K HN 0.376 nan 8.250 nan 0.000 0.488 290 Q N 2.405 122.082 119.800 -0.205 0.000 2.230 290 Q HA 0.267 4.623 4.340 0.026 0.000 0.253 290 Q C -1.301 174.478 176.000 -0.369 0.000 0.919 290 Q CA -0.505 55.209 55.803 -0.149 0.000 0.908 290 Q CB 1.206 29.892 28.738 -0.086 0.000 1.245 290 Q HN 0.423 nan 8.270 nan 0.000 0.437 291 Y N -0.133 120.162 120.300 -0.008 0.000 2.485 291 Y HA 0.354 4.919 4.550 0.025 0.000 0.345 291 Y C 0.077 176.002 175.900 0.041 0.000 0.998 291 Y CA -0.809 57.309 58.100 0.030 0.000 1.059 291 Y CB 2.258 40.720 38.460 0.002 0.000 1.234 291 Y HN 0.437 nan 8.280 nan 0.000 0.461 292 T N 4.518 119.201 114.554 0.215 0.000 2.837 292 T HA 0.545 4.911 4.350 0.026 0.000 0.285 292 T C -0.260 174.535 174.700 0.157 0.000 0.984 292 T CA -0.539 61.599 62.100 0.064 0.000 1.049 292 T CB 0.341 69.171 68.868 -0.063 0.000 0.947 292 T HN 0.312 nan 8.240 nan 0.000 0.472 293 I N 3.220 123.808 120.570 0.030 0.000 2.377 293 I HA 0.428 4.614 4.170 0.026 0.000 0.293 293 I C -0.885 175.220 176.117 -0.021 0.000 0.987 293 I CA -0.878 60.537 61.300 0.191 0.000 1.185 293 I CB 1.143 39.281 38.000 0.230 0.000 1.341 293 I HN 0.613 nan 8.210 nan 0.000 0.455 294 Y N 5.396 125.848 120.300 0.254 0.000 2.509 294 Y HA 0.594 5.159 4.550 0.025 0.000 0.341 294 Y C -0.142 175.913 175.900 0.258 0.000 1.038 294 Y CA -0.821 57.426 58.100 0.244 0.000 1.089 294 Y CB 2.634 41.302 38.460 0.347 0.000 1.241 294 Y HN 0.428 nan 8.280 nan 0.000 0.468 295 I N 1.852 122.615 120.570 0.321 0.000 2.474 295 I HA 0.722 4.908 4.170 0.026 0.000 0.294 295 I C -0.424 175.863 176.117 0.284 0.000 1.005 295 I CA -0.790 60.657 61.300 0.245 0.000 1.113 295 I CB 1.071 39.121 38.000 0.082 0.000 1.289 295 I HN 0.810 nan 8.210 nan 0.000 0.436 296 A N 4.744 127.749 122.820 0.309 0.000 2.498 296 A HA 0.443 4.779 4.320 0.026 0.000 0.239 296 A C 0.231 177.875 177.584 0.099 0.000 1.068 296 A CA 0.258 52.309 52.037 0.023 0.000 0.766 296 A CB -0.032 19.075 19.000 0.177 0.000 1.003 296 A HN 0.748 nan 8.150 nan 0.000 0.497 297 T N -1.049 113.433 114.554 -0.119 0.000 2.945 297 T HA 0.593 4.959 4.350 0.026 0.000 0.286 297 T C 1.135 175.788 174.700 -0.078 0.000 1.025 297 T CA -0.085 61.994 62.100 -0.034 0.000 1.039 297 T CB 1.552 70.395 68.868 -0.042 0.000 1.068 297 T HN 1.263 nan 8.240 nan 0.000 0.497 298 A N 1.553 124.339 122.820 -0.057 0.000 1.978 298 A HA -0.031 4.305 4.320 0.026 0.000 0.220 298 A C 2.425 179.965 177.584 -0.074 0.000 1.170 298 A CA 2.009 54.001 52.037 -0.076 0.000 0.636 298 A CB -1.341 17.612 19.000 -0.079 0.000 0.810 298 A HN 1.238 nan 8.150 nan 0.000 0.448 299 S N -2.095 113.563 115.700 -0.070 0.000 2.561 299 S HA 0.365 4.851 4.470 0.026 0.000 0.225 299 S C 1.319 175.861 174.600 -0.096 0.000 0.977 299 S CA 0.991 59.151 58.200 -0.066 0.000 0.926 299 S CB -0.231 62.943 63.200 -0.043 0.000 0.769 299 S HN 1.928 nan 8.310 nan 0.000 0.533 300 G N 0.314 109.018 108.800 -0.159 0.000 2.134 300 G HA2 -0.144 3.831 3.960 0.026 0.000 0.209 300 G HA3 -0.144 3.831 3.960 0.026 0.000 0.209 300 G C -0.161 174.535 174.900 -0.340 0.000 0.993 300 G CA -0.158 44.805 45.100 -0.229 0.000 0.669 300 G HN 0.467 nan 8.290 nan 0.000 0.519 301 Q N -1.033 118.553 119.800 -0.356 0.000 2.427 301 Q HA 0.835 5.191 4.340 0.026 0.000 0.232 301 Q C -0.646 174.952 176.000 -0.670 0.000 1.018 301 Q CA -0.587 55.021 55.803 -0.325 0.000 0.965 301 Q CB 0.851 29.544 28.738 -0.075 0.000 1.232 301 Q HN 0.277 nan 8.270 nan 0.000 0.510 302 F N -0.125 119.837 119.950 0.019 0.000 2.579 302 F HA 0.284 4.826 4.527 0.026 0.000 0.325 302 F C -0.161 175.753 175.800 0.190 0.000 1.162 302 F CA -0.616 57.434 58.000 0.084 0.000 0.946 302 F CB 1.907 40.932 39.000 0.042 0.000 1.211 302 F HN 0.072 nan 8.300 nan 0.000 0.447 303 T N 3.469 118.167 114.554 0.241 0.000 2.743 303 T HA 0.343 4.709 4.350 0.026 0.000 0.293 303 T C 0.123 174.842 174.700 0.031 0.000 0.945 303 T CA -0.486 61.659 62.100 0.076 0.000 1.030 303 T CB 0.952 69.721 68.868 -0.166 0.000 0.912 303 T HN 0.227 nan 8.240 nan 0.000 0.483 304 V N 5.640 125.532 119.914 -0.037 0.000 2.599 304 V HA 0.073 4.208 4.120 0.026 0.000 0.300 304 V C 0.509 176.460 176.094 -0.238 0.000 1.034 304 V CA -0.044 62.085 62.300 -0.286 0.000 1.115 304 V CB -0.050 31.595 31.823 -0.297 0.000 0.934 304 V HN 0.688 nan 8.190 nan 0.000 0.485 305 L N 5.070 126.153 121.223 -0.234 0.000 2.276 305 L HA 0.352 4.708 4.340 0.026 0.000 0.286 305 L C 0.757 177.461 176.870 -0.277 0.000 1.061 305 L CA -0.337 54.397 54.840 -0.177 0.000 0.807 305 L CB 0.708 42.736 42.059 -0.051 0.000 1.177 305 L HN 0.647 nan 8.230 nan 0.000 0.429 306 N N 2.282 120.656 118.700 -0.542 0.000 2.411 306 N HA -0.036 4.720 4.740 0.026 0.000 0.261 306 N C 1.086 176.320 175.510 -0.460 0.000 1.248 306 N CA 0.560 53.204 53.050 -0.677 0.000 0.885 306 N CB 1.808 39.495 38.487 -1.333 0.000 1.062 306 N HN 0.799 nan 8.380 nan 0.000 0.471 307 G N 1.971 110.621 108.800 -0.249 0.000 2.470 307 G HA2 -0.244 3.732 3.960 0.026 0.000 0.220 307 G HA3 -0.244 3.732 3.960 0.026 0.000 0.220 307 G C 1.458 176.298 174.900 -0.101 0.000 1.121 307 G CA 1.089 46.111 45.100 -0.130 0.000 0.766 307 G HN 0.702 nan 8.290 nan 0.000 0.553 308 S N -0.220 115.415 115.700 -0.108 0.000 2.489 308 S HA 0.208 4.694 4.470 0.026 0.000 0.228 308 S C 0.661 175.368 174.600 0.178 0.000 0.995 308 S CA -0.376 57.830 58.200 0.009 0.000 0.934 308 S CB -0.237 62.985 63.200 0.038 0.000 0.771 308 S HN -0.020 nan 8.310 nan 0.000 0.522 309 F N 4.271 124.221 119.950 -0.000 0.000 2.529 309 F HA 0.394 4.931 4.527 0.017 0.000 0.365 309 F C 1.406 177.208 175.800 0.004 0.000 1.102 309 F CA -1.647 56.365 58.000 0.020 0.000 1.271 309 F CB 0.073 39.116 39.000 0.072 0.000 1.120 309 F HN 0.236 nan 8.300 nan 0.000 0.579 310 S N 3.643 119.443 115.700 0.167 0.000 2.584 310 S HA 0.226 4.712 4.470 0.026 0.000 0.270 310 S C 1.232 175.895 174.600 0.104 0.000 1.346 310 S CA -0.776 57.480 58.200 0.093 0.000 1.018 310 S CB 0.657 63.886 63.200 0.049 0.000 0.899 310 S HN 0.583 nan 8.310 nan 0.000 0.542 311 L N 0.586 121.854 121.223 0.075 0.000 2.191 311 L HA -0.093 4.263 4.340 0.026 0.000 0.212 311 L C 2.871 179.772 176.870 0.051 0.000 1.103 311 L CA 1.746 56.621 54.840 0.060 0.000 0.769 311 L CB -0.636 41.434 42.059 0.019 0.000 0.908 311 L HN 0.923 nan 8.230 nan 0.000 0.438 312 E N 0.666 120.887 120.200 0.036 0.000 2.072 312 E HA -0.261 4.104 4.350 0.026 0.000 0.191 312 E C 2.227 178.830 176.600 0.005 0.000 0.985 312 E CA 1.034 57.447 56.400 0.022 0.000 0.801 312 E CB 0.016 29.722 29.700 0.010 0.000 0.750 312 E HN 0.305 nan 8.360 nan 0.000 0.452 313 L N 0.630 121.841 121.223 -0.021 0.000 2.017 313 L HA -0.144 4.212 4.340 0.026 0.000 0.208 313 L C 2.292 179.121 176.870 -0.068 0.000 1.073 313 L CA 1.338 56.114 54.840 -0.107 0.000 0.745 313 L CB -0.583 41.344 42.059 -0.220 0.000 0.894 313 L HN 0.044 nan 8.230 nan 0.000 0.432 314 V N -0.805 119.167 119.914 0.096 0.000 2.250 314 V HA -0.364 3.772 4.120 0.026 0.000 0.250 314 V C 2.798 179.039 176.094 0.245 0.000 1.060 314 V CA 2.117 64.589 62.300 0.287 0.000 1.030 314 V CB -1.087 30.915 31.823 0.298 0.000 0.643 314 V HN 0.675 nan 8.190 nan 0.000 0.445 315 S N -0.703 115.096 115.700 0.165 0.000 2.370 315 S HA -0.220 4.266 4.470 0.026 0.000 0.226 315 S C 2.141 176.821 174.600 0.133 0.000 1.033 315 S CA 1.984 60.306 58.200 0.205 0.000 1.011 315 S CB -0.209 63.079 63.200 0.146 0.000 0.852 315 S HN 0.695 nan 8.310 nan 0.000 0.457 316 E N 0.748 120.964 120.200 0.027 0.000 2.077 316 E HA -0.055 4.311 4.350 0.026 0.000 0.193 316 E C 2.204 178.740 176.600 -0.107 0.000 0.989 316 E CA 1.354 57.730 56.400 -0.039 0.000 0.800 316 E CB -0.339 29.318 29.700 -0.073 0.000 0.746 316 E HN 0.700 nan 8.360 nan 0.000 0.452 317 K N -1.235 119.028 120.400 -0.229 0.000 2.062 317 K HA -0.039 4.297 4.320 0.026 0.000 0.205 317 K C 1.504 177.838 176.600 -0.444 0.000 1.051 317 K CA 1.376 57.351 56.287 -0.521 0.000 0.941 317 K CB 0.016 31.882 32.500 -1.058 0.000 0.719 317 K HN 0.367 nan 8.250 nan 0.000 0.440 318 Y N -2.925 117.456 120.300 0.136 0.000 2.499 318 Y HA 0.185 4.746 4.550 0.018 0.000 0.253 318 Y C 0.053 176.128 175.900 0.292 0.000 1.105 318 Y CA -0.732 57.485 58.100 0.195 0.000 1.240 318 Y CB 0.944 39.546 38.460 0.237 0.000 1.289 318 Y HN 0.110 nan 8.280 nan 0.000 0.534 319 W N 1.835 123.216 121.300 0.135 0.000 1.896 319 W HA 0.241 4.915 4.660 0.022 0.000 0.302 319 W C -0.551 175.994 176.519 0.042 0.000 1.016 319 W CA -0.660 56.738 57.345 0.088 0.000 1.200 319 W CB 0.773 30.290 29.460 0.094 0.000 1.226 319 W HN 0.000 nan 8.180 nan 0.000 0.308 320 K N 1.131 121.517 120.400 -0.022 0.000 2.365 320 K HA -0.002 4.334 4.320 0.026 0.000 0.197 320 K C 1.195 177.766 176.600 -0.048 0.000 1.042 320 K CA 0.470 56.752 56.287 -0.009 0.000 0.987 320 K CB 0.342 32.817 32.500 -0.042 0.000 0.779 320 K HN 0.158 nan 8.250 nan 0.000 0.484 321 V N 0.244 120.028 119.914 -0.217 0.000 3.003 321 V HA 0.116 4.252 4.120 0.026 0.000 0.305 321 V C 0.265 176.348 176.094 -0.018 0.000 1.078 321 V CA -0.898 61.285 62.300 -0.194 0.000 1.083 321 V CB 0.814 32.408 31.823 -0.382 0.000 1.039 321 V HN 0.066 nan 8.190 nan 0.000 0.481 322 N N 2.402 121.107 118.700 0.008 0.000 3.178 322 N HA 0.258 5.014 4.740 0.026 0.000 0.300 322 N C -0.519 175.062 175.510 0.119 0.000 1.242 322 N CA 0.104 53.197 53.050 0.072 0.000 1.192 322 N CB -0.763 37.747 38.487 0.038 0.000 1.463 322 N HN 0.832 nan 8.380 nan 0.000 0.539 323 K N 0.737 121.282 120.400 0.243 0.000 2.532 323 K HA 0.420 4.756 4.320 0.026 0.000 0.265 323 K C -2.815 174.019 176.600 0.390 0.000 0.948 323 K CA -1.949 54.518 56.287 0.301 0.000 0.842 323 K CB 1.968 34.691 32.500 0.373 0.000 1.392 323 K HN 0.074 nan 8.250 nan 0.000 0.436 324 P HA 0.021 nan 4.420 nan 0.000 0.265 324 P C -0.517 176.686 177.300 -0.161 0.000 1.193 324 P CA 0.329 63.460 63.100 0.052 0.000 0.765 324 P CB 0.399 32.125 31.700 0.044 0.000 0.823 325 M N 2.325 121.578 119.600 -0.578 0.000 2.252 325 M HA -0.008 4.488 4.480 0.026 0.000 0.348 325 M C 0.480 176.192 176.300 -0.979 0.000 1.334 325 M CA 1.092 55.569 55.300 -1.371 0.000 1.071 325 M CB -0.093 31.905 32.600 -1.002 0.000 1.763 325 M HN 0.314 nan 8.290 nan 0.000 0.452 326 E N 4.528 124.021 120.200 -1.178 0.000 1.963 326 E HA 0.368 4.734 4.350 0.026 0.000 0.274 326 E C -0.978 175.413 176.600 -0.349 0.000 1.061 326 E CA -0.143 55.959 56.400 -0.498 0.000 0.847 326 E CB 0.571 30.258 29.700 -0.021 0.000 1.083 326 E HN 0.517 nan 8.360 nan 0.000 0.402 327 L N 3.363 124.271 121.223 -0.526 0.000 2.325 327 L HA 0.518 4.874 4.340 0.026 0.000 0.278 327 L C -0.683 175.990 176.870 -0.328 0.000 1.023 327 L CA -0.957 53.660 54.840 -0.372 0.000 0.811 327 L CB 0.765 42.332 42.059 -0.820 0.000 1.249 327 L HN 0.478 nan 8.230 nan 0.000 0.431 328 Y N 1.005 121.454 120.300 0.249 0.000 2.512 328 Y HA 0.489 5.054 4.550 0.026 0.000 0.348 328 Y C -0.539 175.632 175.900 0.452 0.000 0.990 328 Y CA -0.894 57.339 58.100 0.222 0.000 1.033 328 Y CB 2.030 40.462 38.460 -0.048 0.000 1.259 328 Y HN 0.405 nan 8.280 nan 0.000 0.461 329 Y N 0.093 120.662 120.300 0.448 0.000 2.524 329 Y HA 1.007 5.572 4.550 0.026 0.000 0.344 329 Y C -0.804 175.314 175.900 0.363 0.000 1.012 329 Y CA -1.566 56.772 58.100 0.397 0.000 1.068 329 Y CB 1.402 39.921 38.460 0.099 0.000 1.249 329 Y HN 0.717 nan 8.280 nan 0.000 0.468 330 A N 0.000 123.196 122.820 0.627 0.000 2.254 330 A HA 0.000 4.336 4.320 0.026 0.000 0.244 330 A CA 0.000 52.287 52.037 0.417 0.000 0.836 330 A CB 0.000 19.069 19.000 0.114 0.000 0.831 330 A HN 0.000 nan 8.150 nan 0.000 0.486