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 2j8a_1_A DATA FIRST_RESID 247 DATA SEQUENCE SCEIVVYPAQ DSTTTNIQDI SIKNYFKKYG EISHFEAFND PNSALPLHVY DATA SEQUENCE LIKYAXXXXX XNDAAKAAFS AVRKHESSGC FIMGFKFEVI LNKHSILNNI DATA SEQUENCE ISKFVEINVK KLQKLQENLK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 247 S C 0.000 174.639 174.600 0.065 0.000 1.055 247 S CA 0.000 58.214 58.200 0.023 0.000 1.107 247 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 248 C N 1.414 120.762 119.300 0.080 0.000 3.721 248 C HA 0.395 4.855 4.460 -0.000 0.000 0.562 248 C C 0.242 175.333 174.990 0.169 0.000 1.399 248 C CA 0.316 59.407 59.018 0.121 0.000 2.478 248 C CB -0.308 27.485 27.740 0.090 0.000 3.668 248 C HN 0.653 nan 8.230 nan 0.000 0.565 249 E N 1.514 121.775 120.200 0.102 0.000 2.319 249 E HA 0.422 4.772 4.350 -0.000 0.000 0.268 249 E C -0.785 175.856 176.600 0.067 0.000 1.050 249 E CA 0.008 56.451 56.400 0.073 0.000 0.878 249 E CB 1.576 31.297 29.700 0.035 0.000 1.066 249 E HN 0.487 nan 8.360 nan 0.000 0.406 250 I N 2.149 122.728 120.570 0.016 0.000 2.603 250 I HA 0.408 4.578 4.170 -0.000 0.000 0.300 250 I C -1.223 174.870 176.117 -0.041 0.000 1.017 250 I CA -0.951 60.339 61.300 -0.017 0.000 1.098 250 I CB 1.863 39.826 38.000 -0.062 0.000 1.279 250 I HN 0.351 nan 8.210 nan 0.000 0.437 251 V N 7.413 127.327 119.914 -0.001 0.000 2.588 251 V HA 0.630 4.750 4.120 -0.000 0.000 0.304 251 V C -1.402 174.738 176.094 0.078 0.000 1.042 251 V CA -0.190 62.145 62.300 0.059 0.000 0.877 251 V CB 1.800 33.692 31.823 0.116 0.000 0.996 251 V HN 0.462 nan 8.190 nan 0.000 0.425 252 V N 7.972 127.952 119.914 0.110 0.000 2.555 252 V HA 0.752 4.872 4.120 -0.000 0.000 0.302 252 V C -0.551 175.792 176.094 0.415 0.000 1.038 252 V CA -0.384 62.007 62.300 0.151 0.000 0.887 252 V CB 1.331 33.210 31.823 0.094 0.000 0.991 252 V HN 1.174 nan 8.190 nan 0.000 0.434 253 Y N 3.018 123.542 120.300 0.373 0.000 2.638 253 Y HA 0.773 5.322 4.550 -0.001 0.000 0.335 253 Y C -3.292 172.721 175.900 0.190 0.000 1.155 253 Y CA -3.607 54.639 58.100 0.244 0.000 1.046 253 Y CB 1.110 39.599 38.460 0.047 0.000 1.303 253 Y HN 0.364 nan 8.280 nan 0.000 0.460 254 P HA 0.159 nan 4.420 nan 0.000 0.267 254 P C 0.262 177.558 177.300 -0.007 0.000 1.205 254 P CA 0.820 63.795 63.100 -0.208 0.000 0.765 254 P CB 1.115 32.778 31.700 -0.061 0.000 0.828 255 A N 3.704 126.370 122.820 -0.257 0.000 2.186 255 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 255 A C 0.657 178.206 177.584 -0.059 0.000 1.159 255 A CA 1.241 53.179 52.037 -0.165 0.000 0.680 255 A CB -0.676 18.127 19.000 -0.329 0.000 0.787 255 A HN 0.667 nan 8.150 nan 0.000 0.467 256 Q N -1.243 118.543 119.800 -0.024 0.000 2.280 256 Q HA 0.266 4.606 4.340 -0.000 0.000 0.259 256 Q C -1.261 174.818 176.000 0.131 0.000 0.964 256 Q CA -0.765 55.048 55.803 0.017 0.000 0.844 256 Q CB 1.079 29.778 28.738 -0.065 0.000 1.334 256 Q HN 0.138 nan 8.270 nan 0.000 0.423 257 D N 1.833 122.319 120.400 0.144 0.000 2.549 257 D HA -0.216 4.424 4.640 -0.000 0.000 0.199 257 D C 0.415 176.824 176.300 0.182 0.000 1.034 257 D CA 1.937 56.034 54.000 0.161 0.000 0.880 257 D CB -0.238 40.570 40.800 0.014 0.000 1.044 257 D HN 0.532 nan 8.370 nan 0.000 0.469 258 S N 0.011 115.772 115.700 0.101 0.000 2.510 258 S HA 0.275 4.745 4.470 -0.000 0.000 0.279 258 S C -0.311 174.368 174.600 0.132 0.000 1.284 258 S CA -0.347 57.913 58.200 0.099 0.000 1.059 258 S CB 0.180 63.416 63.200 0.060 0.000 0.901 258 S HN 0.298 nan 8.310 nan 0.000 0.491 259 T N 1.408 116.036 114.554 0.123 0.000 2.861 259 T HA 0.462 4.811 4.350 -0.000 0.000 0.287 259 T C -0.066 174.618 174.700 -0.026 0.000 1.003 259 T CA -0.909 61.279 62.100 0.147 0.000 0.977 259 T CB 1.335 70.549 68.868 0.576 0.000 0.996 259 T HN 0.539 nan 8.240 nan 0.000 0.448 260 T N 1.281 115.861 114.554 0.042 0.000 2.855 260 T HA 0.544 4.893 4.350 -0.000 0.000 0.290 260 T C 0.115 174.710 174.700 -0.176 0.000 0.941 260 T CA -0.244 61.834 62.100 -0.035 0.000 1.030 260 T CB -1.088 67.800 68.868 0.034 0.000 0.935 260 T HN 0.990 nan 8.240 nan 0.000 0.564 261 T N 0.821 115.176 114.554 -0.332 0.000 2.762 261 T HA 0.518 4.868 4.350 -0.000 0.000 0.301 261 T C -0.214 174.489 174.700 0.004 0.000 1.299 261 T CA -0.991 60.959 62.100 -0.250 0.000 1.005 261 T CB 1.299 69.877 68.868 -0.483 0.000 1.377 261 T HN 0.622 nan 8.240 nan 0.000 0.504 262 N N -0.608 118.124 118.700 0.054 0.000 2.545 262 N HA 0.259 4.999 4.740 -0.000 0.000 0.283 262 N C -0.451 175.093 175.510 0.056 0.000 1.596 262 N CA -0.630 52.478 53.050 0.096 0.000 0.862 262 N CB 0.324 38.836 38.487 0.040 0.000 1.422 262 N HN 0.670 nan 8.380 nan 0.000 0.489 263 I N 1.634 122.234 120.570 0.049 0.000 2.754 263 I HA -0.025 4.145 4.170 -0.000 0.000 0.285 263 I C -0.372 175.740 176.117 -0.009 0.000 1.166 263 I CA 0.227 61.538 61.300 0.018 0.000 1.417 263 I CB 0.637 38.663 38.000 0.044 0.000 1.382 263 I HN 0.312 nan 8.210 nan 0.000 0.588 264 Q N 4.479 124.272 119.800 -0.012 0.000 2.359 264 Q HA 0.390 4.730 4.340 -0.000 0.000 0.275 264 Q C 0.101 176.091 176.000 -0.017 0.000 1.082 264 Q CA -0.748 55.049 55.803 -0.010 0.000 0.849 264 Q CB 0.616 29.355 28.738 0.002 0.000 1.377 264 Q HN 0.509 nan 8.270 nan 0.000 0.452 265 D N 0.517 120.940 120.400 0.038 0.000 2.242 265 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 265 D C 1.588 177.830 176.300 -0.097 0.000 1.005 265 D CA 1.821 55.883 54.000 0.104 0.000 0.856 265 D CB -0.256 40.683 40.800 0.232 0.000 1.001 265 D HN 0.521 nan 8.370 nan 0.000 0.452 266 I N 1.177 121.652 120.570 -0.159 0.000 2.889 266 I HA -0.415 3.755 4.170 -0.000 0.000 0.209 266 I C 2.444 178.448 176.117 -0.188 0.000 0.878 266 I CA 1.660 62.833 61.300 -0.211 0.000 1.175 266 I CB -1.547 36.377 38.000 -0.126 0.000 0.900 266 I HN -0.058 nan 8.210 nan 0.000 0.357 267 S N -0.643 114.986 115.700 -0.117 0.000 2.455 267 S HA -0.233 4.237 4.470 -0.000 0.000 0.252 267 S C 1.775 176.294 174.600 -0.135 0.000 1.075 267 S CA 1.692 59.833 58.200 -0.099 0.000 1.038 267 S CB -0.306 62.854 63.200 -0.067 0.000 0.835 267 S HN 0.322 nan 8.310 nan 0.000 0.482 268 I N -0.051 120.397 120.570 -0.203 0.000 2.685 268 I HA 0.088 4.258 4.170 -0.000 0.000 0.251 268 I C 2.168 178.231 176.117 -0.090 0.000 1.102 268 I CA 0.716 61.886 61.300 -0.217 0.000 1.442 268 I CB -1.295 36.466 38.000 -0.398 0.000 1.194 268 I HN 0.181 nan 8.210 nan 0.000 0.448 269 K N 1.536 121.678 120.400 -0.430 0.000 2.001 269 K HA -0.264 4.055 4.320 -0.000 0.000 0.223 269 K C 1.814 178.285 176.600 -0.215 0.000 1.055 269 K CA 2.345 58.237 56.287 -0.657 0.000 0.965 269 K CB -0.046 31.746 32.500 -1.181 0.000 0.730 269 K HN 0.244 nan 8.250 nan 0.000 0.449 270 N N 0.338 118.915 118.700 -0.206 0.000 2.081 270 N HA -0.320 4.420 4.740 -0.000 0.000 0.193 270 N C 1.643 177.120 175.510 -0.055 0.000 1.015 270 N CA 2.186 55.171 53.050 -0.107 0.000 0.891 270 N CB -1.352 37.074 38.487 -0.101 0.000 1.076 270 N HN 0.377 nan 8.380 nan 0.000 0.607 271 Y N 0.697 120.861 120.300 -0.228 0.000 2.136 271 Y HA -0.365 4.185 4.550 0.000 0.000 0.271 271 Y C 2.377 178.082 175.900 -0.325 0.000 1.252 271 Y CA 2.174 60.071 58.100 -0.339 0.000 1.117 271 Y CB -0.660 37.486 38.460 -0.523 0.000 0.932 271 Y HN 0.117 nan 8.280 nan 0.000 0.512 272 F N -0.375 119.815 119.950 0.400 0.000 2.163 272 F HA -0.136 4.391 4.527 -0.001 0.000 0.297 272 F C 2.323 178.393 175.800 0.450 0.000 1.094 272 F CA 1.553 59.868 58.000 0.524 0.000 1.290 272 F CB -0.619 38.645 39.000 0.439 0.000 1.017 272 F HN -0.157 nan 8.300 nan 0.000 0.483 273 K N 0.811 121.401 120.400 0.316 0.000 2.169 273 K HA -0.285 4.035 4.320 -0.000 0.000 0.213 273 K C 0.927 177.562 176.600 0.058 0.000 1.050 273 K CA 2.004 58.392 56.287 0.168 0.000 0.935 273 K CB -0.414 32.101 32.500 0.025 0.000 0.722 273 K HN 0.252 nan 8.250 nan 0.000 0.468 274 K N -0.240 120.063 120.400 -0.162 0.000 3.156 274 K HA -0.107 4.213 4.320 -0.000 0.000 0.276 274 K C -0.004 176.232 176.600 -0.607 0.000 0.852 274 K CA 0.698 56.736 56.287 -0.414 0.000 1.083 274 K CB -0.131 31.966 32.500 -0.673 0.000 1.018 274 K HN 0.381 nan 8.250 nan 0.000 0.444 275 Y N -1.813 118.513 120.300 0.044 0.000 2.493 275 Y HA 0.149 4.698 4.550 -0.001 0.000 0.295 275 Y C 0.727 176.550 175.900 -0.127 0.000 0.999 275 Y CA -0.645 57.429 58.100 -0.043 0.000 1.010 275 Y CB 1.787 40.214 38.460 -0.055 0.000 1.402 275 Y HN 0.184 nan 8.280 nan 0.000 0.586 276 G N 0.469 109.386 108.800 0.195 0.000 2.596 276 G HA2 0.248 4.208 3.960 -0.000 0.000 0.296 276 G HA3 0.248 4.208 3.960 -0.000 0.000 0.296 276 G C -1.960 173.154 174.900 0.357 0.000 1.513 276 G CA -0.833 44.371 45.100 0.173 0.000 0.851 276 G HN -0.176 nan 8.290 nan 0.000 0.548 277 E N 0.695 121.045 120.200 0.250 0.000 2.376 277 E HA 0.166 4.516 4.350 -0.000 0.000 0.266 277 E C -0.267 176.518 176.600 0.308 0.000 1.009 277 E CA -0.161 56.359 56.400 0.200 0.000 0.902 277 E CB 0.842 30.620 29.700 0.131 0.000 0.972 277 E HN 0.311 nan 8.360 nan 0.000 0.439 278 I N 4.137 124.831 120.570 0.207 0.000 2.287 278 I HA -0.052 4.118 4.170 -0.000 0.000 0.290 278 I C 1.667 177.848 176.117 0.106 0.000 1.069 278 I CA 0.052 61.422 61.300 0.118 0.000 1.237 278 I CB 0.874 38.891 38.000 0.028 0.000 1.418 278 I HN 0.490 nan 8.210 nan 0.000 0.481 279 S N 5.893 121.673 115.700 0.134 0.000 2.462 279 S HA -0.201 4.269 4.470 -0.000 0.000 0.243 279 S C 0.503 175.213 174.600 0.184 0.000 1.003 279 S CA 1.331 59.614 58.200 0.139 0.000 0.970 279 S CB -0.210 63.072 63.200 0.138 0.000 0.762 279 S HN 0.747 nan 8.310 nan 0.000 0.510 280 H N -1.727 117.375 119.070 0.052 0.000 3.003 280 H HA 0.244 4.800 4.556 -0.001 0.000 0.288 280 H C -2.295 173.111 175.328 0.131 0.000 1.152 280 H CA -0.466 55.626 56.048 0.073 0.000 1.625 280 H CB 0.097 29.884 29.762 0.043 0.000 2.121 280 H HN 0.248 nan 8.280 nan 0.000 0.483 281 F N 4.470 124.165 119.950 -0.425 0.000 2.585 281 F HA 0.406 4.933 4.527 -0.000 0.000 0.319 281 F C -1.418 174.204 175.800 -0.295 0.000 1.165 281 F CA -0.353 57.511 58.000 -0.226 0.000 0.949 281 F CB 1.583 40.487 39.000 -0.160 0.000 1.218 281 F HN 0.562 nan 8.300 nan 0.000 0.453 282 E N 4.465 124.291 120.200 -0.623 0.000 2.222 282 E HA 0.788 5.138 4.350 -0.000 0.000 0.267 282 E C -1.481 174.652 176.600 -0.780 0.000 0.884 282 E CA -1.020 55.006 56.400 -0.623 0.000 0.764 282 E CB 1.947 31.347 29.700 -0.499 0.000 1.169 282 E HN 0.784 nan 8.360 nan 0.000 0.413 283 A N 3.477 125.928 122.820 -0.616 0.000 2.337 283 A HA 0.732 5.052 4.320 -0.000 0.000 0.331 283 A C -1.404 175.831 177.584 -0.582 0.000 1.137 283 A CA -0.488 51.321 52.037 -0.381 0.000 0.807 283 A CB 0.533 19.523 19.000 -0.016 0.000 1.250 283 A HN 0.552 nan 8.150 nan 0.000 0.468 284 F N 1.272 121.065 119.950 -0.262 0.000 2.532 284 F HA 0.442 4.969 4.527 -0.000 0.000 0.321 284 F C 0.229 175.965 175.800 -0.105 0.000 1.089 284 F CA -0.582 57.325 58.000 -0.156 0.000 0.926 284 F CB 2.345 41.254 39.000 -0.152 0.000 1.168 284 F HN 0.520 nan 8.300 nan 0.000 0.459 285 N N 0.687 119.477 118.700 0.150 0.000 2.404 285 N HA 0.145 4.885 4.740 -0.000 0.000 0.297 285 N C -1.482 174.088 175.510 0.099 0.000 1.163 285 N CA -0.697 52.411 53.050 0.096 0.000 0.864 285 N CB 1.496 40.016 38.487 0.055 0.000 1.247 285 N HN 0.535 nan 8.380 nan 0.000 0.510 286 D N 1.205 121.650 120.400 0.075 0.000 2.382 286 D HA 0.122 4.762 4.640 -0.000 0.000 0.259 286 D C -1.729 174.603 176.300 0.053 0.000 1.224 286 D CA -1.455 52.583 54.000 0.064 0.000 0.894 286 D CB 0.996 41.830 40.800 0.058 0.000 1.127 286 D HN 0.172 nan 8.370 nan 0.000 0.487 287 P HA -0.102 nan 4.420 nan 0.000 0.221 287 P C 0.711 178.029 177.300 0.031 0.000 1.145 287 P CA 0.882 64.007 63.100 0.042 0.000 0.795 287 P CB 0.294 32.016 31.700 0.037 0.000 0.775 288 N N -1.342 117.375 118.700 0.028 0.000 2.278 288 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 288 N C 1.494 177.016 175.510 0.021 0.000 1.023 288 N CA 1.572 54.635 53.050 0.021 0.000 0.862 288 N CB -0.502 37.995 38.487 0.017 0.000 1.003 288 N HN 0.203 nan 8.380 nan 0.000 0.431 289 S N -0.360 115.354 115.700 0.025 0.000 2.540 289 S HA 0.541 5.011 4.470 -0.000 0.000 0.218 289 S C 1.138 175.753 174.600 0.025 0.000 0.977 289 S CA 0.413 58.626 58.200 0.022 0.000 0.918 289 S CB 0.691 63.904 63.200 0.022 0.000 0.806 289 S HN 0.364 nan 8.310 nan 0.000 0.496 290 A N 0.241 123.078 122.820 0.030 0.000 3.420 290 A HA -0.196 4.123 4.320 -0.000 0.000 0.269 290 A C 0.277 177.884 177.584 0.038 0.000 1.122 290 A CA 1.271 53.327 52.037 0.032 0.000 1.023 290 A CB -2.576 16.439 19.000 0.025 0.000 1.099 290 A HN 0.588 nan 8.150 nan 0.000 0.860 291 L N 1.511 122.757 121.223 0.039 0.000 2.485 291 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 291 L C -1.307 175.606 176.870 0.070 0.000 1.207 291 L CA -1.112 53.755 54.840 0.046 0.000 0.855 291 L CB -0.156 41.920 42.059 0.030 0.000 1.114 291 L HN 0.244 nan 8.230 nan 0.000 0.485 292 P HA -0.055 nan 4.420 nan 0.000 0.264 292 P C 0.281 177.700 177.300 0.198 0.000 1.183 292 P CA 0.254 63.456 63.100 0.170 0.000 0.763 292 P CB 0.817 32.710 31.700 0.323 0.000 0.807 293 L N 1.775 123.082 121.223 0.140 0.000 2.354 293 L HA 0.075 4.414 4.340 -0.000 0.000 0.212 293 L C 0.281 177.159 176.870 0.013 0.000 1.091 293 L CA 0.265 55.118 54.840 0.022 0.000 0.828 293 L CB -0.849 41.185 42.059 -0.042 0.000 0.973 293 L HN 0.473 nan 8.230 nan 0.000 0.461 294 H N -1.249 117.656 119.070 -0.275 0.000 2.960 294 H HA -0.063 4.493 4.556 0.000 0.000 0.325 294 H C -1.177 173.934 175.328 -0.360 0.000 1.301 294 H CA 0.053 55.970 56.048 -0.219 0.000 1.190 294 H CB -1.784 28.004 29.762 0.043 0.000 1.462 294 H HN -0.017 nan 8.280 nan 0.000 0.442 295 V N 1.540 121.017 119.914 -0.727 0.000 2.653 295 V HA 0.420 4.540 4.120 -0.000 0.000 0.298 295 V C -0.779 174.964 176.094 -0.586 0.000 1.097 295 V CA -0.841 61.182 62.300 -0.462 0.000 0.908 295 V CB 1.471 33.142 31.823 -0.253 0.000 1.024 295 V HN 0.320 nan 8.190 nan 0.000 0.435 296 Y N 3.973 124.325 120.300 0.087 0.000 2.425 296 Y HA 0.606 5.156 4.550 -0.001 0.000 0.344 296 Y C -0.143 175.720 175.900 -0.061 0.000 0.969 296 Y CA -0.877 57.163 58.100 -0.100 0.000 1.052 296 Y CB 2.068 40.306 38.460 -0.369 0.000 1.215 296 Y HN 0.442 nan 8.280 nan 0.000 0.451 297 L N 5.363 126.693 121.223 0.178 0.000 2.255 297 L HA 0.528 4.867 4.340 -0.000 0.000 0.289 297 L C -1.086 175.758 176.870 -0.043 0.000 1.046 297 L CA -0.352 54.557 54.840 0.114 0.000 0.816 297 L CB 0.188 42.414 42.059 0.277 0.000 1.197 297 L HN 0.660 nan 8.230 nan 0.000 0.427 298 I N 4.982 125.496 120.570 -0.094 0.000 2.362 298 I HA 0.284 4.453 4.170 -0.000 0.000 0.289 298 I C -0.316 175.706 176.117 -0.160 0.000 0.994 298 I CA -0.739 60.494 61.300 -0.111 0.000 1.158 298 I CB 1.775 39.644 38.000 -0.219 0.000 1.315 298 I HN 0.456 nan 8.210 nan 0.000 0.451 299 K N 6.790 127.146 120.400 -0.073 0.000 2.274 299 K HA 0.433 4.753 4.320 -0.000 0.000 0.262 299 K C -1.587 174.993 176.600 -0.034 0.000 0.961 299 K CA -0.287 55.987 56.287 -0.020 0.000 0.833 299 K CB 0.915 33.443 32.500 0.046 0.000 1.102 299 K HN 0.342 nan 8.250 nan 0.000 0.436 300 Y N 3.160 123.521 120.300 0.102 0.000 2.316 300 Y HA 0.494 5.044 4.550 -0.001 0.000 0.324 300 Y C 0.875 176.829 175.900 0.089 0.000 1.267 300 Y CA 0.536 58.701 58.100 0.108 0.000 1.311 300 Y CB 1.479 40.002 38.460 0.105 0.000 1.267 300 Y HN 1.034 nan 8.280 nan 0.000 0.516 309 D N -0.615 119.793 120.400 0.013 0.000 2.945 309 D HA 0.469 5.109 4.640 -0.000 0.000 0.366 309 D C 1.016 177.316 176.300 -0.000 0.000 1.352 309 D CA -0.211 53.791 54.000 0.004 0.000 0.810 309 D CB 0.944 41.743 40.800 -0.002 0.000 1.170 309 D HN 0.745 nan 8.370 nan 0.000 0.461 310 A N 1.328 124.168 122.820 0.034 0.000 1.849 310 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 310 A C 2.544 180.145 177.584 0.030 0.000 1.225 310 A CA 2.254 54.332 52.037 0.068 0.000 0.653 310 A CB -1.401 17.668 19.000 0.114 0.000 0.844 310 A HN 0.732 nan 8.150 nan 0.000 0.453 311 A N -0.952 121.896 122.820 0.047 0.000 2.001 311 A HA -0.328 3.991 4.320 -0.000 0.000 0.224 311 A C 2.157 179.764 177.584 0.037 0.000 1.203 311 A CA 2.667 54.730 52.037 0.043 0.000 0.667 311 A CB -0.569 18.442 19.000 0.018 0.000 0.823 311 A HN 0.614 nan 8.150 nan 0.000 0.473 312 K N -1.148 119.257 120.400 0.008 0.000 2.137 312 K HA 0.142 4.461 4.320 -0.000 0.000 0.202 312 K C 2.272 178.868 176.600 -0.006 0.000 1.052 312 K CA 0.828 57.134 56.287 0.031 0.000 0.961 312 K CB -0.303 32.209 32.500 0.019 0.000 0.741 312 K HN 0.401 nan 8.250 nan 0.000 0.452 313 A N 1.855 124.594 122.820 -0.134 0.000 1.877 313 A HA -0.307 4.012 4.320 -0.000 0.000 0.218 313 A C 2.287 179.631 177.584 -0.400 0.000 1.301 313 A CA 2.896 54.692 52.037 -0.401 0.000 0.699 313 A CB -1.517 16.932 19.000 -0.918 0.000 0.844 313 A HN 0.467 nan 8.150 nan 0.000 0.464 314 A N -1.552 121.096 122.820 -0.287 0.000 1.900 314 A HA -0.317 4.002 4.320 -0.000 0.000 0.225 314 A C 2.170 179.797 177.584 0.072 0.000 1.414 314 A CA 2.556 54.641 52.037 0.079 0.000 0.702 314 A CB -1.193 17.921 19.000 0.190 0.000 0.845 314 A HN 1.129 nan 8.150 nan 0.000 0.478 315 F N 1.167 121.076 119.950 -0.069 0.000 2.407 315 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 315 F C 2.513 178.269 175.800 -0.072 0.000 1.097 315 F CA 1.564 59.535 58.000 -0.047 0.000 1.422 315 F CB 0.043 39.029 39.000 -0.024 0.000 1.067 315 F HN 0.346 nan 8.300 nan 0.000 0.539 316 S N 0.416 116.087 115.700 -0.048 0.000 2.377 316 S HA -0.014 4.456 4.470 -0.000 0.000 0.223 316 S C 2.355 176.768 174.600 -0.312 0.000 1.030 316 S CA 0.480 58.603 58.200 -0.129 0.000 0.970 316 S CB -1.084 62.131 63.200 0.024 0.000 0.830 316 S HN 0.359 nan 8.310 nan 0.000 0.473 317 A N 1.871 124.368 122.820 -0.539 0.000 1.915 317 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 317 A C 2.322 179.767 177.584 -0.232 0.000 1.198 317 A CA 2.180 53.828 52.037 -0.648 0.000 0.647 317 A CB -1.368 17.391 19.000 -0.401 0.000 0.825 317 A HN 0.452 nan 8.150 nan 0.000 0.456 318 V N -1.287 118.478 119.914 -0.250 0.000 3.141 318 V HA -0.087 4.033 4.120 -0.000 0.000 0.265 318 V C 2.434 178.362 176.094 -0.277 0.000 1.126 318 V CA 2.164 64.329 62.300 -0.225 0.000 1.141 318 V CB -0.640 31.013 31.823 -0.283 0.000 0.743 318 V HN 0.600 nan 8.190 nan 0.000 0.492 319 R N -0.291 120.000 120.500 -0.349 0.000 2.276 319 R HA 0.211 4.551 4.340 -0.000 0.000 0.195 319 R C 1.986 178.168 176.300 -0.198 0.000 0.908 319 R CA 0.359 56.232 56.100 -0.379 0.000 1.083 319 R CB -0.276 29.609 30.300 -0.691 0.000 1.182 319 R HN 0.160 nan 8.270 nan 0.000 0.608 320 K N -0.005 120.290 120.400 -0.174 0.000 2.107 320 K HA -0.177 4.143 4.320 -0.000 0.000 0.211 320 K C 1.332 177.759 176.600 -0.288 0.000 1.049 320 K CA 1.921 58.052 56.287 -0.260 0.000 0.927 320 K CB -0.290 32.062 32.500 -0.247 0.000 0.714 320 K HN 0.339 nan 8.250 nan 0.000 0.452 321 H N 0.093 119.205 119.070 0.070 0.000 2.539 321 H HA 0.026 4.581 4.556 -0.000 0.000 0.267 321 H C 1.068 176.432 175.328 0.060 0.000 0.982 321 H CA 0.924 57.029 56.048 0.095 0.000 1.146 321 H CB 0.319 30.184 29.762 0.172 0.000 1.382 321 H HN 0.506 nan 8.280 nan 0.000 0.577 322 E N 1.113 121.369 120.200 0.094 0.000 2.511 322 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 322 E C 1.765 178.414 176.600 0.081 0.000 1.066 322 E CA 0.590 57.034 56.400 0.073 0.000 0.871 322 E CB 0.047 29.764 29.700 0.029 0.000 0.863 322 E HN 0.277 nan 8.360 nan 0.000 0.520 323 S N 2.853 118.609 115.700 0.093 0.000 2.521 323 S HA -0.306 4.164 4.470 -0.000 0.000 0.246 323 S C 2.169 176.848 174.600 0.131 0.000 1.059 323 S CA 2.509 60.772 58.200 0.105 0.000 1.302 323 S CB -0.976 62.295 63.200 0.118 0.000 1.216 323 S HN 0.443 nan 8.310 nan 0.000 0.421 324 S N 0.948 116.764 115.700 0.194 0.000 2.540 324 S HA 0.492 4.962 4.470 -0.000 0.000 0.218 324 S C 1.104 175.842 174.600 0.230 0.000 0.977 324 S CA 0.618 58.950 58.200 0.220 0.000 0.918 324 S CB -0.960 62.381 63.200 0.236 0.000 0.806 324 S HN 2.023 nan 8.310 nan 0.000 0.496 325 G N 0.454 109.344 108.800 0.150 0.000 2.829 325 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.628 325 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.628 325 G C -0.180 174.737 174.900 0.028 0.000 1.412 325 G CA -0.480 44.636 45.100 0.028 0.000 0.864 325 G HN 1.314 nan 8.290 nan 0.000 0.544 326 C N 0.868 120.102 119.300 -0.110 0.000 2.255 326 C HA 0.824 5.284 4.460 -0.000 0.000 0.326 326 C C 0.197 174.991 174.990 -0.328 0.000 1.258 326 C CA -1.121 57.835 59.018 -0.102 0.000 1.676 326 C CB -1.295 26.473 27.740 0.046 0.000 2.314 326 C HN 0.567 nan 8.230 nan 0.000 0.509 327 F N 5.375 125.259 119.950 -0.109 0.000 2.450 327 F HA 0.742 5.268 4.527 -0.001 0.000 0.332 327 F C 0.435 176.176 175.800 -0.099 0.000 1.093 327 F CA -0.612 57.361 58.000 -0.045 0.000 1.003 327 F CB 1.438 40.419 39.000 -0.033 0.000 1.151 327 F HN 0.388 nan 8.300 nan 0.000 0.474 328 I N 4.977 125.682 120.570 0.225 0.000 2.571 328 I HA 0.169 4.339 4.170 -0.000 0.000 0.286 328 I C -0.961 175.288 176.117 0.220 0.000 1.134 328 I CA -0.867 60.438 61.300 0.007 0.000 1.052 328 I CB 1.693 39.493 38.000 -0.333 0.000 1.237 328 I HN 0.547 nan 8.210 nan 0.000 0.435 329 M N 4.372 124.078 119.600 0.176 0.000 2.516 329 M HA -0.173 4.307 4.480 -0.000 0.000 0.183 329 M C 1.182 177.640 176.300 0.265 0.000 0.928 329 M CA 1.039 56.446 55.300 0.179 0.000 0.573 329 M CB -2.223 30.470 32.600 0.154 0.000 1.126 329 M HN 1.100 nan 8.290 nan 0.000 0.859 330 G N 0.641 109.579 108.800 0.230 0.000 2.468 330 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.311 330 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.311 330 G C -0.211 174.981 174.900 0.487 0.000 0.942 330 G CA 0.767 46.001 45.100 0.222 0.000 0.893 330 G HN 0.690 nan 8.290 nan 0.000 0.513 331 F N 0.084 120.271 119.950 0.394 0.000 2.426 331 F HA 0.547 5.074 4.527 -0.000 0.000 0.348 331 F C 0.485 176.422 175.800 0.229 0.000 1.124 331 F CA -1.449 56.749 58.000 0.330 0.000 1.008 331 F CB 1.256 40.417 39.000 0.269 0.000 1.139 331 F HN -0.019 nan 8.300 nan 0.000 0.452 332 K N 6.251 126.247 120.400 -0.674 0.000 2.316 332 K HA 0.317 4.636 4.320 -0.000 0.000 0.289 332 K C -1.325 174.864 176.600 -0.685 0.000 1.070 332 K CA 0.061 55.765 56.287 -0.972 0.000 0.928 332 K CB 0.337 32.133 32.500 -1.174 0.000 1.039 332 K HN 0.541 nan 8.250 nan 0.000 0.480 333 F N 1.734 121.461 119.950 -0.370 0.000 2.518 333 F HA 0.379 4.907 4.527 0.001 0.000 0.338 333 F C 0.652 176.275 175.800 -0.295 0.000 1.065 333 F CA -0.717 57.167 58.000 -0.194 0.000 1.012 333 F CB 1.394 40.376 39.000 -0.031 0.000 1.297 333 F HN 0.391 nan 8.300 nan 0.000 0.489 334 E N 0.433 120.492 120.200 -0.235 0.000 2.281 334 E HA 0.692 5.041 4.350 -0.000 0.000 0.262 334 E C -1.382 174.995 176.600 -0.371 0.000 0.933 334 E CA -0.737 55.406 56.400 -0.429 0.000 0.809 334 E CB 2.536 31.722 29.700 -0.857 0.000 1.242 334 E HN 0.240 nan 8.360 nan 0.000 0.418 335 V N 2.168 121.949 119.914 -0.222 0.000 2.711 335 V HA 0.524 4.644 4.120 -0.000 0.000 0.304 335 V C -0.208 175.850 176.094 -0.061 0.000 1.097 335 V CA -0.730 61.504 62.300 -0.110 0.000 0.906 335 V CB 1.642 33.453 31.823 -0.019 0.000 1.015 335 V HN 0.644 nan 8.190 nan 0.000 0.427 336 I N 1.335 121.905 120.570 0.000 0.000 3.195 336 I HA 0.668 4.838 4.170 -0.000 0.000 0.313 336 I C -1.232 174.929 176.117 0.074 0.000 1.237 336 I CA -1.287 60.047 61.300 0.058 0.000 0.963 336 I CB 2.336 40.422 38.000 0.142 0.000 1.278 336 I HN 0.404 nan 8.210 nan 0.000 0.460 337 L N 2.177 123.460 121.223 0.099 0.000 2.397 337 L HA 0.250 4.590 4.340 -0.000 0.000 0.271 337 L C 0.590 177.511 176.870 0.085 0.000 1.148 337 L CA -0.138 54.763 54.840 0.101 0.000 0.825 337 L CB 0.121 42.258 42.059 0.129 0.000 1.117 337 L HN 0.597 nan 8.230 nan 0.000 0.456 338 N N 3.117 121.855 118.700 0.063 0.000 3.254 338 N HA 0.044 4.783 4.740 -0.000 0.000 0.308 338 N C -0.571 174.957 175.510 0.030 0.000 1.281 338 N CA 0.194 53.271 53.050 0.044 0.000 1.212 338 N CB -0.067 38.436 38.487 0.026 0.000 1.478 338 N HN 0.443 nan 8.380 nan 0.000 0.548 339 K N 0.078 120.506 120.400 0.046 0.000 2.118 339 K HA 0.159 4.479 4.320 -0.000 0.000 0.254 339 K C -0.250 176.385 176.600 0.058 0.000 0.961 339 K CA -0.731 55.557 56.287 0.002 0.000 0.876 339 K CB 0.877 33.380 32.500 0.004 0.000 1.077 339 K HN 0.454 nan 8.250 nan 0.000 0.440 340 H N 0.283 119.359 119.070 0.010 0.000 2.741 340 H HA -0.175 4.381 4.556 -0.000 0.000 0.305 340 H C -0.223 175.100 175.328 -0.008 0.000 1.169 340 H CA 0.756 56.805 56.048 0.001 0.000 1.144 340 H CB -1.208 28.556 29.762 0.003 0.000 1.397 340 H HN 0.776 nan 8.280 nan 0.000 0.409 341 S N -1.703 114.033 115.700 0.060 0.000 3.490 341 S HA -0.252 4.218 4.470 -0.000 0.000 0.301 341 S C 1.509 176.113 174.600 0.005 0.000 1.233 341 S CA 0.726 58.940 58.200 0.023 0.000 0.914 341 S CB -1.141 62.076 63.200 0.028 0.000 1.047 341 S HN 0.661 nan 8.310 nan 0.000 0.602 342 I N 0.168 120.750 120.570 0.019 0.000 2.830 342 I HA -0.063 4.107 4.170 -0.000 0.000 0.263 342 I C 1.821 177.909 176.117 -0.048 0.000 1.230 342 I CA 1.003 62.302 61.300 -0.002 0.000 1.480 342 I CB -0.036 37.989 38.000 0.042 0.000 1.095 342 I HN 0.513 nan 8.210 nan 0.000 0.455 343 L N 1.507 122.694 121.223 -0.060 0.000 1.943 343 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 343 L C 2.024 178.776 176.870 -0.196 0.000 1.074 343 L CA 2.078 56.837 54.840 -0.134 0.000 0.759 343 L CB -1.308 40.659 42.059 -0.152 0.000 0.888 343 L HN 0.253 nan 8.230 nan 0.000 0.433 344 N N 0.280 118.880 118.700 -0.168 0.000 2.348 344 N HA -0.209 4.531 4.740 -0.000 0.000 0.185 344 N C 1.693 177.128 175.510 -0.125 0.000 1.019 344 N CA 1.180 54.133 53.050 -0.162 0.000 0.880 344 N CB -0.816 37.607 38.487 -0.106 0.000 0.965 344 N HN 0.566 nan 8.380 nan 0.000 0.437 345 N N 0.921 119.558 118.700 -0.104 0.000 2.207 345 N HA -0.044 4.695 4.740 -0.000 0.000 0.182 345 N C 1.450 176.884 175.510 -0.126 0.000 1.020 345 N CA 0.541 53.531 53.050 -0.100 0.000 0.858 345 N CB 0.152 38.591 38.487 -0.079 0.000 0.991 345 N HN 0.039 nan 8.380 nan 0.000 0.427 346 I N 1.954 122.438 120.570 -0.143 0.000 2.226 346 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 346 I C 2.407 178.537 176.117 0.021 0.000 1.100 346 I CA 0.722 61.946 61.300 -0.126 0.000 1.374 346 I CB -1.163 36.730 38.000 -0.178 0.000 1.057 346 I HN 0.130 nan 8.210 nan 0.000 0.413 347 I N 0.790 121.300 120.570 -0.101 0.000 2.058 347 I HA -0.341 3.828 4.170 -0.000 0.000 0.235 347 I C 2.709 178.818 176.117 -0.015 0.000 1.053 347 I CA 1.605 62.862 61.300 -0.072 0.000 1.313 347 I CB -0.686 37.182 38.000 -0.221 0.000 1.039 347 I HN 0.144 nan 8.210 nan 0.000 0.396 348 S N 0.449 116.108 115.700 -0.068 0.000 2.408 348 S HA -0.358 4.111 4.470 -0.000 0.000 0.241 348 S C 1.985 176.539 174.600 -0.076 0.000 1.080 348 S CA 2.036 60.199 58.200 -0.062 0.000 1.109 348 S CB -0.526 62.627 63.200 -0.077 0.000 0.966 348 S HN 0.349 nan 8.310 nan 0.000 0.449 349 K N -0.051 120.274 120.400 -0.125 0.000 2.020 349 K HA -0.160 4.160 4.320 -0.000 0.000 0.212 349 K C 1.766 178.178 176.600 -0.314 0.000 1.050 349 K CA 1.862 57.980 56.287 -0.283 0.000 0.929 349 K CB -0.310 31.908 32.500 -0.471 0.000 0.714 349 K HN 0.402 nan 8.250 nan 0.000 0.443 350 F N 0.426 120.318 119.950 -0.097 0.000 2.367 350 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 350 F C 2.197 177.969 175.800 -0.047 0.000 1.094 350 F CA 0.332 58.293 58.000 -0.064 0.000 1.409 350 F CB -0.254 38.715 39.000 -0.051 0.000 1.064 350 F HN -0.177 nan 8.300 nan 0.000 0.528 351 V N 0.272 120.238 119.914 0.086 0.000 2.380 351 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 351 V C 1.922 178.016 176.094 0.001 0.000 1.063 351 V CA 2.180 64.505 62.300 0.040 0.000 1.055 351 V CB -0.606 31.230 31.823 0.021 0.000 0.657 351 V HN 0.384 nan 8.190 nan 0.000 0.455 352 E N -0.547 119.626 120.200 -0.046 0.000 2.371 352 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 352 E C 2.127 178.687 176.600 -0.068 0.000 1.012 352 E CA 0.483 56.846 56.400 -0.060 0.000 0.860 352 E CB -0.018 29.629 29.700 -0.088 0.000 0.811 352 E HN 0.555 nan 8.360 nan 0.000 0.502 353 I N 1.633 122.152 120.570 -0.085 0.000 2.361 353 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 353 I C 1.696 177.806 176.117 -0.011 0.000 1.133 353 I CA 0.904 62.165 61.300 -0.066 0.000 1.413 353 I CB -0.311 37.643 38.000 -0.076 0.000 1.073 353 I HN 0.111 nan 8.210 nan 0.000 0.424 354 N N 0.548 119.256 118.700 0.012 0.000 2.290 354 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 354 N C 1.934 177.447 175.510 0.005 0.000 1.016 354 N CA 0.775 53.837 53.050 0.020 0.000 0.871 354 N CB -0.351 38.157 38.487 0.036 0.000 0.987 354 N HN 0.065 nan 8.380 nan 0.000 0.431 355 V N 1.622 121.534 119.914 -0.003 0.000 2.453 355 V HA -0.237 3.882 4.120 -0.000 0.000 0.252 355 V C 2.014 178.100 176.094 -0.013 0.000 1.068 355 V CA 1.580 63.874 62.300 -0.009 0.000 1.070 355 V CB -0.349 31.465 31.823 -0.015 0.000 0.664 355 V HN 0.339 nan 8.190 nan 0.000 0.461 356 K N -0.209 120.179 120.400 -0.019 0.000 2.098 356 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 356 K C 2.247 178.840 176.600 -0.013 0.000 1.051 356 K CA 0.833 57.108 56.287 -0.021 0.000 0.957 356 K CB -0.181 32.300 32.500 -0.032 0.000 0.738 356 K HN 0.360 nan 8.250 nan 0.000 0.447 357 K N 1.207 121.603 120.400 -0.007 0.000 2.113 357 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 357 K C 2.098 178.697 176.600 -0.001 0.000 1.047 357 K CA 1.089 57.375 56.287 -0.001 0.000 0.928 357 K CB -0.104 32.399 32.500 0.005 0.000 0.716 357 K HN 0.117 nan 8.250 nan 0.000 0.446 358 L N 0.880 122.102 121.223 -0.001 0.000 1.988 358 L HA -0.262 4.078 4.340 -0.000 0.000 0.207 358 L C 2.720 179.588 176.870 -0.003 0.000 1.071 358 L CA 1.678 56.517 54.840 -0.000 0.000 0.744 358 L CB -0.483 41.577 42.059 0.001 0.000 0.893 358 L HN 0.263 nan 8.230 nan 0.000 0.433 359 Q N 1.363 121.160 119.800 -0.006 0.000 2.103 359 Q HA -0.319 4.021 4.340 -0.000 0.000 0.213 359 Q C 1.913 177.909 176.000 -0.006 0.000 1.008 359 Q CA 3.192 58.990 55.803 -0.007 0.000 0.879 359 Q CB -0.299 28.433 28.738 -0.011 0.000 0.946 359 Q HN 0.545 nan 8.270 nan 0.000 0.413 360 K N -0.992 119.404 120.400 -0.006 0.000 2.288 360 K HA -0.060 4.259 4.320 -0.000 0.000 0.201 360 K C 1.595 178.194 176.600 -0.002 0.000 1.048 360 K CA 1.075 57.360 56.287 -0.005 0.000 0.956 360 K CB -0.142 32.355 32.500 -0.005 0.000 0.746 360 K HN 0.231 nan 8.250 nan 0.000 0.461 361 L N 1.633 122.855 121.223 -0.001 0.000 2.141 361 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 361 L C 2.340 179.209 176.870 -0.000 0.000 1.094 361 L CA 1.645 56.486 54.840 0.000 0.000 0.763 361 L CB -1.005 41.054 42.059 0.001 0.000 0.908 361 L HN 0.325 nan 8.230 nan 0.000 0.437 362 Q N -0.458 119.341 119.800 -0.001 0.000 2.170 362 Q HA -0.222 4.117 4.340 -0.000 0.000 0.203 362 Q C 1.826 177.825 176.000 -0.002 0.000 0.976 362 Q CA 1.834 57.636 55.803 -0.002 0.000 0.858 362 Q CB 0.095 28.831 28.738 -0.002 0.000 0.907 362 Q HN 0.602 nan 8.270 nan 0.000 0.433 363 E N -0.672 119.526 120.200 -0.002 0.000 2.340 363 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 363 E C 1.197 177.796 176.600 -0.001 0.000 0.996 363 E CA 0.312 56.711 56.400 -0.002 0.000 0.869 363 E CB 0.034 29.732 29.700 -0.003 0.000 0.835 363 E HN 0.229 nan 8.360 nan 0.000 0.493 364 N N 1.085 119.784 118.700 -0.001 0.000 2.165 364 N HA -0.224 4.516 4.740 -0.000 0.000 0.198 364 N C 1.191 176.701 175.510 0.000 0.000 0.999 364 N CA 1.163 54.213 53.050 -0.000 0.000 0.893 364 N CB -0.304 38.183 38.487 0.001 0.000 1.025 364 N HN 0.214 nan 8.380 nan 0.000 0.456 365 L N 0.285 121.508 121.223 -0.000 0.000 2.552 365 L HA 0.029 4.369 4.340 -0.000 0.000 0.227 365 L C 0.897 177.767 176.870 -0.000 0.000 1.146 365 L CA 0.301 55.141 54.840 0.000 0.000 0.858 365 L CB -0.115 41.944 42.059 0.000 0.000 0.969 365 L HN 0.102 nan 8.230 nan 0.000 0.451 366 K N 0.000 120.400 120.400 -0.001 0.000 2.780 366 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 366 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 366 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 366 K HN 0.000 nan 8.250 nan 0.000 0.543