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 2ayb_1_A DATA FIRST_RESID 281 DATA SEQUENCE SSATPIVQFQ GESNCLKCFR YRLDKHRHLF DLISSTWHWA SPKAPHKHAI DATA SEQUENCE VTVTYHSEEQ RQQFLNVVKI PPTIRHKLGF MSMHLL 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 281 S HA 0.000 nan 4.470 nan 0.000 0.327 281 S C 0.000 174.623 174.600 0.038 0.000 1.055 281 S CA 0.000 58.203 58.200 0.005 0.000 1.107 281 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 282 S N -0.111 115.617 115.700 0.047 0.000 2.677 282 S HA 0.545 4.990 4.470 -0.042 0.000 0.246 282 S C 0.551 175.225 174.600 0.123 0.000 1.005 282 S CA -0.071 58.179 58.200 0.084 0.000 1.062 282 S CB -0.487 62.763 63.200 0.083 0.000 0.778 282 S HN 1.315 nan 8.310 nan 0.000 0.461 283 A N 1.733 124.624 122.820 0.119 0.000 2.310 283 A HA 0.523 4.818 4.320 -0.042 0.000 0.300 283 A C 0.421 178.198 177.584 0.322 0.000 1.269 283 A CA -0.441 51.724 52.037 0.214 0.000 0.909 283 A CB -0.054 18.996 19.000 0.084 0.000 1.144 283 A HN 0.275 nan 8.150 nan 0.000 0.540 284 T N 6.662 121.371 114.554 0.258 0.000 2.752 284 T HA 0.343 4.668 4.350 -0.042 0.000 0.295 284 T C -2.380 172.426 174.700 0.177 0.000 0.923 284 T CA -0.499 61.722 62.100 0.201 0.000 1.112 284 T CB 0.353 69.295 68.868 0.124 0.000 0.884 284 T HN 0.525 nan 8.240 nan 0.000 0.525 285 P HA 0.311 nan 4.420 nan 0.000 0.276 285 P C -0.505 176.771 177.300 -0.041 0.000 1.253 285 P CA -0.252 62.691 63.100 -0.261 0.000 0.766 285 P CB 0.235 31.819 31.700 -0.194 0.000 0.845 286 I N 0.363 120.852 120.570 -0.135 0.000 3.095 286 I HA 0.707 4.852 4.170 -0.042 0.000 0.310 286 I C -1.291 174.814 176.117 -0.020 0.000 1.196 286 I CA -1.534 59.815 61.300 0.082 0.000 0.985 286 I CB 2.516 40.550 38.000 0.055 0.000 1.250 286 I HN -0.055 nan 8.210 nan 0.000 0.446 287 V N 2.371 122.329 119.914 0.073 0.000 2.588 287 V HA 0.443 4.538 4.120 -0.042 0.000 0.304 287 V C -0.493 175.503 176.094 -0.162 0.000 1.042 287 V CA -0.416 61.804 62.300 -0.133 0.000 0.877 287 V CB 1.544 33.225 31.823 -0.237 0.000 0.996 287 V HN 0.840 nan 8.190 nan 0.000 0.425 288 Q N 2.748 122.400 119.800 -0.246 0.000 2.245 288 Q HA 0.647 4.962 4.340 -0.042 0.000 0.256 288 Q C -1.903 173.882 176.000 -0.358 0.000 0.942 288 Q CA -0.507 55.230 55.803 -0.109 0.000 0.896 288 Q CB 1.547 30.307 28.738 0.035 0.000 1.272 288 Q HN 0.643 nan 8.270 nan 0.000 0.442 289 F N 2.808 122.796 119.950 0.064 0.000 2.477 289 F HA 0.337 4.841 4.527 -0.038 0.000 0.335 289 F C 0.006 175.765 175.800 -0.068 0.000 1.130 289 F CA -0.723 57.296 58.000 0.032 0.000 0.948 289 F CB 1.614 40.676 39.000 0.103 0.000 1.154 289 F HN 0.380 nan 8.300 nan 0.000 0.439 290 Q N 2.083 121.887 119.800 0.007 0.000 2.241 290 Q HA 0.899 5.214 4.340 -0.042 0.000 0.262 290 Q C 0.069 175.968 176.000 -0.168 0.000 1.014 290 Q CA -1.070 54.647 55.803 -0.143 0.000 0.885 290 Q CB 2.683 31.225 28.738 -0.326 0.000 1.311 290 Q HN 0.897 nan 8.270 nan 0.000 0.461 291 G N 0.270 108.947 108.800 -0.204 0.000 2.369 291 G HA2 -0.078 3.857 3.960 -0.042 0.000 0.307 291 G HA3 -0.078 3.857 3.960 -0.042 0.000 0.307 291 G C -1.327 173.550 174.900 -0.038 0.000 1.327 291 G CA -0.938 44.060 45.100 -0.171 0.000 0.963 291 G HN 0.445 nan 8.290 nan 0.000 0.590 292 E N 0.197 120.383 120.200 -0.025 0.000 2.452 292 E HA 0.200 4.525 4.350 -0.042 0.000 0.261 292 E C 1.967 178.574 176.600 0.011 0.000 0.987 292 E CA 0.702 57.106 56.400 0.007 0.000 0.926 292 E CB 1.120 30.817 29.700 -0.005 0.000 0.934 292 E HN 0.833 nan 8.360 nan 0.000 0.452 293 S N 3.889 119.601 115.700 0.021 0.000 2.382 293 S HA -0.198 4.247 4.470 -0.042 0.000 0.228 293 S C 1.574 176.193 174.600 0.031 0.000 1.027 293 S CA 1.402 59.620 58.200 0.030 0.000 0.991 293 S CB -0.143 63.080 63.200 0.039 0.000 0.823 293 S HN 0.681 nan 8.310 nan 0.000 0.469 294 N N 0.765 119.477 118.700 0.020 0.000 2.188 294 N HA -0.112 4.603 4.740 -0.042 0.000 0.184 294 N C 1.737 177.257 175.510 0.018 0.000 1.018 294 N CA 1.552 54.612 53.050 0.017 0.000 0.858 294 N CB -0.457 38.033 38.487 0.006 0.000 0.989 294 N HN 0.537 nan 8.380 nan 0.000 0.426 295 C N 0.998 120.303 119.300 0.009 0.000 2.413 295 C HA -0.103 4.332 4.460 -0.042 0.000 0.277 295 C C 2.850 177.869 174.990 0.049 0.000 1.228 295 C CA 0.404 59.426 59.018 0.006 0.000 1.731 295 C CB -1.377 26.344 27.740 -0.031 0.000 2.042 295 C HN 0.456 nan 8.230 nan 0.000 0.468 296 L N 1.012 122.268 121.223 0.055 0.000 2.042 296 L HA -0.199 4.116 4.340 -0.042 0.000 0.210 296 L C 2.764 179.700 176.870 0.109 0.000 1.076 296 L CA 1.569 56.476 54.840 0.111 0.000 0.749 296 L CB -0.936 41.173 42.059 0.083 0.000 0.893 296 L HN 0.369 nan 8.230 nan 0.000 0.432 297 K N 0.471 120.916 120.400 0.074 0.000 2.032 297 K HA -0.264 4.031 4.320 -0.042 0.000 0.218 297 K C 2.119 178.771 176.600 0.086 0.000 1.054 297 K CA 2.639 58.967 56.287 0.069 0.000 0.941 297 K CB -0.485 32.046 32.500 0.051 0.000 0.720 297 K HN 0.437 nan 8.250 nan 0.000 0.449 298 C N 0.235 119.583 119.300 0.080 0.000 2.476 298 C HA -0.047 4.388 4.460 -0.042 0.000 0.278 298 C C 2.529 177.610 174.990 0.152 0.000 1.274 298 C CA 0.200 59.268 59.018 0.084 0.000 1.713 298 C CB -1.326 26.425 27.740 0.018 0.000 2.039 298 C HN 0.544 nan 8.230 nan 0.000 0.484 299 F N 2.430 122.350 119.950 -0.049 0.000 2.111 299 F HA -0.246 4.255 4.527 -0.043 0.000 0.300 299 F C 2.592 178.322 175.800 -0.117 0.000 1.088 299 F CA 2.129 60.061 58.000 -0.114 0.000 1.243 299 F CB -0.603 38.280 39.000 -0.195 0.000 0.996 299 F HN 0.153 nan 8.300 nan 0.000 0.483 300 R N -1.326 119.070 120.500 -0.173 0.000 2.062 300 R HA -0.238 4.077 4.340 -0.042 0.000 0.231 300 R C 2.393 178.623 176.300 -0.118 0.000 1.136 300 R CA 1.789 57.734 56.100 -0.259 0.000 0.948 300 R CB -1.109 29.134 30.300 -0.095 0.000 0.845 300 R HN 0.397 nan 8.270 nan 0.000 0.430 301 Y N 1.253 121.494 120.300 -0.097 0.000 2.102 301 Y HA -0.315 4.210 4.550 -0.042 0.000 0.280 301 Y C 2.288 178.162 175.900 -0.044 0.000 1.178 301 Y CA 2.184 60.257 58.100 -0.044 0.000 1.146 301 Y CB -0.226 38.226 38.460 -0.013 0.000 0.968 301 Y HN 0.012 nan 8.280 nan 0.000 0.504 302 R N 0.226 120.856 120.500 0.216 0.000 2.091 302 R HA -0.131 4.184 4.340 -0.042 0.000 0.238 302 R C 1.917 178.200 176.300 -0.029 0.000 1.136 302 R CA 1.556 57.728 56.100 0.120 0.000 0.959 302 R CB -0.835 29.522 30.300 0.095 0.000 0.856 302 R HN 0.417 nan 8.270 nan 0.000 0.437 303 L N 1.046 122.121 121.223 -0.247 0.000 2.821 303 L HA -0.089 4.226 4.340 -0.042 0.000 0.254 303 L C 0.747 177.673 176.870 0.095 0.000 1.151 303 L CA 0.481 55.161 54.840 -0.267 0.000 0.937 303 L CB -0.574 41.063 42.059 -0.704 0.000 1.141 303 L HN 0.323 nan 8.230 nan 0.000 0.425 304 D N 0.388 120.726 120.400 -0.104 0.000 6.315 304 D HA -0.338 4.277 4.640 -0.042 0.000 0.202 304 D C 1.490 177.800 176.300 0.017 0.000 2.056 304 D CA 2.051 55.992 54.000 -0.099 0.000 0.528 304 D CB 0.109 40.829 40.800 -0.134 0.000 0.387 304 D HN 0.213 nan 8.370 nan 0.000 1.135 305 K N -1.906 118.564 120.400 0.117 0.000 2.477 305 K HA 0.175 4.470 4.320 -0.042 0.000 0.208 305 K C 0.405 176.930 176.600 -0.125 0.000 1.117 305 K CA 0.022 56.345 56.287 0.059 0.000 1.039 305 K CB 0.758 33.319 32.500 0.102 0.000 0.937 305 K HN 0.495 nan 8.250 nan 0.000 0.570 306 H N -0.166 118.954 119.070 0.085 0.000 3.394 306 H HA 0.189 4.720 4.556 -0.042 0.000 0.256 306 H C 1.019 176.324 175.328 -0.038 0.000 1.180 306 H CA -0.082 55.935 56.048 -0.051 0.000 1.064 306 H CB 0.915 30.617 29.762 -0.100 0.000 1.854 306 H HN 0.038 nan 8.280 nan 0.000 0.731 307 R N 1.001 121.562 120.500 0.102 0.000 2.153 307 R HA -0.203 4.112 4.340 -0.042 0.000 0.252 307 R C 1.844 177.972 176.300 -0.285 0.000 1.158 307 R CA 2.038 58.021 56.100 -0.195 0.000 0.975 307 R CB -0.739 29.521 30.300 -0.067 0.000 0.871 307 R HN 0.516 nan 8.270 nan 0.000 0.450 308 H N 0.633 119.658 119.070 -0.074 0.000 2.436 308 H HA 0.052 4.583 4.556 -0.041 0.000 0.294 308 H C 1.943 177.342 175.328 0.117 0.000 1.048 308 H CA 0.718 56.763 56.048 -0.006 0.000 1.353 308 H CB -0.437 29.327 29.762 0.003 0.000 1.414 308 H HN 0.206 nan 8.280 nan 0.000 0.536 309 L N 0.345 121.390 121.223 -0.297 0.000 2.376 309 L HA 0.056 4.371 4.340 -0.042 0.000 0.219 309 L C 0.652 177.903 176.870 0.635 0.000 1.133 309 L CA 0.618 55.539 54.840 0.135 0.000 0.816 309 L CB -0.101 41.938 42.059 -0.033 0.000 0.933 309 L HN 0.232 nan 8.230 nan 0.000 0.449 310 F N -4.539 115.537 119.950 0.211 0.000 3.084 310 F HA 0.529 5.030 4.527 -0.044 0.000 0.336 310 F C 0.396 176.079 175.800 -0.195 0.000 1.230 310 F CA -0.950 57.027 58.000 -0.039 0.000 0.993 310 F CB 0.755 39.623 39.000 -0.220 0.000 1.496 310 F HN -0.345 nan 8.300 nan 0.000 0.522 311 D N -0.175 119.982 120.400 -0.405 0.000 3.074 311 D HA 0.387 5.001 4.640 -0.042 0.000 0.227 311 D C -0.617 175.513 176.300 -0.283 0.000 1.553 311 D CA 0.479 54.186 54.000 -0.488 0.000 1.347 311 D CB 0.400 40.811 40.800 -0.649 0.000 1.021 311 D HN 0.420 nan 8.370 nan 0.000 0.260 312 L N 1.452 122.601 121.223 -0.123 0.000 2.334 312 L HA 0.551 4.866 4.340 -0.042 0.000 0.276 312 L C -0.569 176.358 176.870 0.094 0.000 1.014 312 L CA -0.923 53.906 54.840 -0.017 0.000 0.815 312 L CB 2.563 44.593 42.059 -0.048 0.000 1.268 312 L HN 0.203 nan 8.230 nan 0.000 0.428 313 I N 1.348 121.995 120.570 0.128 0.000 2.545 313 I HA 0.393 4.538 4.170 -0.042 0.000 0.292 313 I C 0.117 176.260 176.117 0.043 0.000 1.040 313 I CA -0.088 61.260 61.300 0.080 0.000 1.068 313 I CB 2.135 40.194 38.000 0.099 0.000 1.251 313 I HN 0.766 nan 8.210 nan 0.000 0.424 314 S N 4.411 120.142 115.700 0.051 0.000 2.672 314 S HA 0.556 5.001 4.470 -0.042 0.000 0.276 314 S C 0.197 174.850 174.600 0.088 0.000 1.207 314 S CA -0.376 57.859 58.200 0.058 0.000 1.002 314 S CB 1.441 64.692 63.200 0.085 0.000 0.998 314 S HN 0.745 nan 8.310 nan 0.000 0.542 315 S N 0.556 116.304 115.700 0.079 0.000 2.617 315 S HA 0.262 4.707 4.470 -0.042 0.000 0.255 315 S C 0.336 175.059 174.600 0.206 0.000 1.318 315 S CA -0.193 58.069 58.200 0.103 0.000 0.978 315 S CB -0.106 63.135 63.200 0.069 0.000 0.961 315 S HN 1.042 nan 8.310 nan 0.000 0.582 316 T N 2.436 117.093 114.554 0.171 0.000 2.794 316 T HA 0.368 4.693 4.350 -0.042 0.000 0.304 316 T C 0.014 174.842 174.700 0.212 0.000 0.973 316 T CA -0.849 61.358 62.100 0.177 0.000 0.972 316 T CB -0.891 68.037 68.868 0.100 0.000 0.952 316 T HN 0.632 nan 8.240 nan 0.000 0.509 317 W N 5.893 127.169 121.300 -0.040 0.000 2.848 317 W HA 0.647 5.280 4.660 -0.045 0.000 0.396 317 W C -0.164 176.299 176.519 -0.093 0.000 1.553 317 W CA -0.894 56.363 57.345 -0.147 0.000 1.488 317 W CB 0.057 29.363 29.460 -0.258 0.000 1.732 317 W HN 0.785 nan 8.180 nan 0.000 0.681 318 H N -3.384 115.656 119.070 -0.051 0.000 2.917 318 H HA 0.247 4.777 4.556 -0.042 0.000 0.299 318 H C -2.114 173.129 175.328 -0.142 0.000 1.418 318 H CA -1.165 54.710 56.048 -0.288 0.000 1.138 318 H CB 0.296 30.005 29.762 -0.088 0.000 1.830 318 H HN 0.564 nan 8.280 nan 0.000 0.514 319 W N 0.700 122.132 121.300 0.219 0.000 2.338 319 W HA 0.581 5.215 4.660 -0.045 0.000 0.307 319 W C 0.822 177.466 176.519 0.209 0.000 1.167 319 W CA -0.133 57.304 57.345 0.153 0.000 1.208 319 W CB 1.651 31.099 29.460 -0.020 0.000 1.228 319 W HN 0.824 nan 8.180 nan 0.000 0.499 320 A N 2.354 125.425 122.820 0.419 0.000 2.030 320 A HA 0.014 4.309 4.320 -0.042 0.000 0.215 320 A C 1.327 179.036 177.584 0.208 0.000 1.164 320 A CA 0.672 52.885 52.037 0.293 0.000 0.697 320 A CB -0.617 18.492 19.000 0.181 0.000 0.827 320 A HN 0.518 nan 8.150 nan 0.000 0.457 321 S N -0.182 115.625 115.700 0.179 0.000 2.624 321 S HA 0.351 4.796 4.470 -0.042 0.000 0.263 321 S C -1.714 172.929 174.600 0.072 0.000 1.287 321 S CA -0.694 57.567 58.200 0.100 0.000 0.990 321 S CB 0.124 63.364 63.200 0.067 0.000 0.950 321 S HN 0.102 nan 8.310 nan 0.000 0.561 322 P HA 0.095 nan 4.420 nan 0.000 0.234 322 P C 0.322 177.619 177.300 -0.005 0.000 1.167 322 P CA 0.743 63.853 63.100 0.018 0.000 0.763 322 P CB -0.043 31.664 31.700 0.012 0.000 0.835 323 K N -0.040 120.352 120.400 -0.013 0.000 2.522 323 K HA 0.235 4.530 4.320 -0.042 0.000 0.194 323 K C 0.607 177.152 176.600 -0.093 0.000 1.026 323 K CA -0.310 55.948 56.287 -0.049 0.000 1.119 323 K CB -0.192 32.276 32.500 -0.053 0.000 0.856 323 K HN 0.068 nan 8.250 nan 0.000 0.513 324 A N 2.903 125.683 122.820 -0.067 0.000 2.591 324 A HA -0.021 4.274 4.320 -0.042 0.000 0.244 324 A C -1.045 176.430 177.584 -0.181 0.000 1.031 324 A CA -0.856 51.115 52.037 -0.110 0.000 0.767 324 A CB 0.011 19.000 19.000 -0.020 0.000 0.942 324 A HN 0.153 nan 8.150 nan 0.000 0.514 325 P HA -0.051 nan 4.420 nan 0.000 0.218 325 P C 0.323 177.553 177.300 -0.118 0.000 1.152 325 P CA 2.003 64.967 63.100 -0.226 0.000 0.826 325 P CB 0.046 31.576 31.700 -0.283 0.000 0.790 326 H N -2.409 116.647 119.070 -0.024 0.000 4.156 326 H HA 0.628 5.158 4.556 -0.043 0.000 0.407 326 H C 0.604 175.862 175.328 -0.116 0.000 1.457 326 H CA -0.595 55.394 56.048 -0.098 0.000 1.102 326 H CB 0.286 29.968 29.762 -0.134 0.000 0.981 326 H HN -0.361 nan 8.280 nan 0.000 0.776 327 K N -1.277 119.153 120.400 0.051 0.000 2.600 327 K HA 0.130 4.424 4.320 -0.042 0.000 0.210 327 K C -0.481 176.099 176.600 -0.033 0.000 1.650 327 K CA -0.297 55.947 56.287 -0.071 0.000 1.024 327 K CB 0.671 33.065 32.500 -0.176 0.000 1.370 327 K HN 0.410 nan 8.250 nan 0.000 0.619 328 H N 0.830 120.054 119.070 0.257 0.000 2.679 328 H HA 0.291 4.822 4.556 -0.042 0.000 0.369 328 H C 0.412 175.763 175.328 0.037 0.000 1.178 328 H CA 0.104 56.178 56.048 0.043 0.000 1.419 328 H CB 0.673 30.334 29.762 -0.169 0.000 1.458 328 H HN 0.190 nan 8.280 nan 0.000 0.605 329 A N 1.801 124.685 122.820 0.107 0.000 2.287 329 A HA 0.574 4.869 4.320 -0.042 0.000 0.273 329 A C 0.136 177.643 177.584 -0.129 0.000 1.091 329 A CA -0.352 51.685 52.037 0.001 0.000 0.817 329 A CB 0.268 19.281 19.000 0.021 0.000 1.069 329 A HN 0.620 nan 8.150 nan 0.000 0.492 330 I N -0.238 120.122 120.570 -0.350 0.000 2.722 330 I HA 0.449 4.594 4.170 -0.042 0.000 0.295 330 I C -1.244 174.697 176.117 -0.292 0.000 1.161 330 I CA -0.824 60.174 61.300 -0.504 0.000 1.032 330 I CB 2.276 39.493 38.000 -1.305 0.000 1.244 330 I HN 0.266 nan 8.210 nan 0.000 0.421 331 V N 3.173 123.124 119.914 0.061 0.000 2.483 331 V HA 0.351 4.446 4.120 -0.042 0.000 0.297 331 V C -0.018 176.332 176.094 0.426 0.000 1.027 331 V CA -0.431 62.032 62.300 0.271 0.000 0.855 331 V CB 2.169 34.100 31.823 0.181 0.000 0.995 331 V HN 0.802 nan 8.190 nan 0.000 0.424 332 T N 4.461 119.312 114.554 0.495 0.000 2.897 332 T HA 0.561 4.886 4.350 -0.042 0.000 0.294 332 T C -0.271 174.544 174.700 0.192 0.000 1.004 332 T CA -0.221 62.082 62.100 0.338 0.000 1.106 332 T CB 1.446 70.466 68.868 0.253 0.000 0.949 332 T HN 0.373 nan 8.240 nan 0.000 0.520 333 V N 2.837 122.835 119.914 0.140 0.000 2.638 333 V HA 0.622 4.717 4.120 -0.042 0.000 0.306 333 V C 0.375 176.354 176.094 -0.192 0.000 1.052 333 V CA -0.889 61.375 62.300 -0.060 0.000 0.885 333 V CB 2.213 33.951 31.823 -0.141 0.000 0.999 333 V HN 1.131 nan 8.190 nan 0.000 0.424 334 T N 2.213 116.586 114.554 -0.303 0.000 2.949 334 T HA 0.816 5.141 4.350 -0.042 0.000 0.287 334 T C -1.114 173.173 174.700 -0.689 0.000 1.034 334 T CA -0.370 61.553 62.100 -0.295 0.000 1.018 334 T CB 1.805 70.601 68.868 -0.120 0.000 1.135 334 T HN 0.377 nan 8.240 nan 0.000 0.532 335 Y N -1.044 119.192 120.300 -0.106 0.000 2.609 335 Y HA 0.474 5.000 4.550 -0.040 0.000 0.342 335 Y C 1.443 177.248 175.900 -0.158 0.000 1.058 335 Y CA -1.018 57.000 58.100 -0.138 0.000 1.055 335 Y CB 1.583 40.001 38.460 -0.070 0.000 1.292 335 Y HN 0.719 nan 8.280 nan 0.000 0.476 336 H N 0.094 119.297 119.070 0.222 0.000 2.329 336 H HA 0.099 4.629 4.556 -0.043 0.000 0.306 336 H C 0.234 175.647 175.328 0.142 0.000 1.062 336 H CA 1.369 57.501 56.048 0.140 0.000 1.364 336 H CB 0.250 30.078 29.762 0.110 0.000 1.409 336 H HN 0.466 nan 8.280 nan 0.000 0.519 337 S N -0.631 115.233 115.700 0.273 0.000 2.569 337 S HA 0.220 4.665 4.470 -0.042 0.000 0.280 337 S C 0.669 175.343 174.600 0.123 0.000 1.111 337 S CA -0.863 57.445 58.200 0.180 0.000 0.887 337 S CB 3.100 66.394 63.200 0.155 0.000 1.095 337 S HN 0.172 nan 8.310 nan 0.000 0.476 338 E N 0.600 120.855 120.200 0.093 0.000 2.273 338 E HA -0.217 4.108 4.350 -0.042 0.000 0.198 338 E C 1.631 178.230 176.600 -0.001 0.000 1.002 338 E CA 1.553 57.969 56.400 0.027 0.000 0.828 338 E CB 0.037 29.790 29.700 0.088 0.000 0.747 338 E HN 0.771 nan 8.360 nan 0.000 0.491 339 E N 0.034 120.264 120.200 0.049 0.000 2.076 339 E HA -0.208 4.117 4.350 -0.042 0.000 0.190 339 E C 2.059 178.704 176.600 0.075 0.000 0.979 339 E CA 0.686 57.120 56.400 0.056 0.000 0.807 339 E CB 0.009 29.753 29.700 0.074 0.000 0.761 339 E HN 0.299 nan 8.360 nan 0.000 0.454 340 Q N 0.929 120.803 119.800 0.125 0.000 2.119 340 Q HA -0.220 4.095 4.340 -0.042 0.000 0.201 340 Q C 2.290 178.389 176.000 0.164 0.000 0.972 340 Q CA 1.406 57.336 55.803 0.212 0.000 0.847 340 Q CB -0.067 28.873 28.738 0.338 0.000 0.903 340 Q HN 0.112 nan 8.270 nan 0.000 0.433 341 R N 0.381 120.804 120.500 -0.127 0.000 2.096 341 R HA -0.264 4.051 4.340 -0.042 0.000 0.229 341 R C 2.383 178.502 176.300 -0.301 0.000 1.134 341 R CA 2.201 57.843 56.100 -0.764 0.000 0.917 341 R CB -0.502 29.291 30.300 -0.846 0.000 0.832 341 R HN 0.167 nan 8.270 nan 0.000 0.430 342 Q N 0.505 120.214 119.800 -0.151 0.000 2.152 342 Q HA -0.266 4.049 4.340 -0.042 0.000 0.206 342 Q C 2.090 178.124 176.000 0.057 0.000 0.985 342 Q CA 2.388 58.169 55.803 -0.037 0.000 0.863 342 Q CB -0.288 28.440 28.738 -0.017 0.000 0.904 342 Q HN 0.625 nan 8.270 nan 0.000 0.422 343 Q N -1.140 118.717 119.800 0.095 0.000 2.020 343 Q HA -0.182 4.133 4.340 -0.042 0.000 0.202 343 Q C 1.956 178.075 176.000 0.200 0.000 0.982 343 Q CA 1.618 57.503 55.803 0.137 0.000 0.838 343 Q CB -0.416 28.412 28.738 0.150 0.000 0.899 343 Q HN 0.570 nan 8.270 nan 0.000 0.423 344 F N 0.969 120.968 119.950 0.082 0.000 2.063 344 F HA -0.346 4.158 4.527 -0.039 0.000 0.298 344 F C 1.791 177.639 175.800 0.081 0.000 1.105 344 F CA 1.752 59.830 58.000 0.131 0.000 1.215 344 F CB -0.196 38.948 39.000 0.240 0.000 0.972 344 F HN 0.094 nan 8.300 nan 0.000 0.483 345 L N 0.413 121.939 121.223 0.506 0.000 2.079 345 L HA -0.283 4.032 4.340 -0.042 0.000 0.210 345 L C 1.963 178.929 176.870 0.159 0.000 1.081 345 L CA 2.159 57.197 54.840 0.331 0.000 0.752 345 L CB -0.951 41.197 42.059 0.148 0.000 0.896 345 L HN 0.306 nan 8.230 nan 0.000 0.433 346 N N -0.777 117.995 118.700 0.119 0.000 2.142 346 N HA -0.131 4.584 4.740 -0.042 0.000 0.186 346 N C 1.727 177.271 175.510 0.057 0.000 1.023 346 N CA 1.020 54.116 53.050 0.076 0.000 0.852 346 N CB -0.072 38.455 38.487 0.068 0.000 0.998 346 N HN 0.066 nan 8.380 nan 0.000 0.424 347 V N 1.000 120.943 119.914 0.049 0.000 2.548 347 V HA -0.025 4.070 4.120 -0.042 0.000 0.249 347 V C 0.787 176.882 176.094 0.003 0.000 1.055 347 V CA 0.787 63.106 62.300 0.033 0.000 1.065 347 V CB -0.213 31.633 31.823 0.039 0.000 0.681 347 V HN 0.055 nan 8.190 nan 0.000 0.462 348 V N 0.790 120.664 119.914 -0.067 0.000 2.407 348 V HA 0.297 4.392 4.120 -0.042 0.000 0.278 348 V C 0.145 176.220 176.094 -0.031 0.000 1.037 348 V CA -0.706 61.509 62.300 -0.141 0.000 0.900 348 V CB 1.284 32.840 31.823 -0.445 0.000 0.983 348 V HN 0.268 nan 8.190 nan 0.000 0.459 349 K N 5.010 125.394 120.400 -0.027 0.000 2.184 349 K HA 0.442 4.737 4.320 -0.042 0.000 0.259 349 K C -0.395 176.175 176.600 -0.050 0.000 1.119 349 K CA -0.288 55.988 56.287 -0.017 0.000 0.991 349 K CB -0.016 32.482 32.500 -0.004 0.000 1.522 349 K HN 0.607 nan 8.250 nan 0.000 0.405 350 I N 5.819 126.344 120.570 -0.075 0.000 2.662 350 I HA 0.014 4.159 4.170 -0.042 0.000 0.285 350 I C -1.764 174.219 176.117 -0.223 0.000 1.161 350 I CA -1.591 59.571 61.300 -0.230 0.000 1.415 350 I CB 0.236 38.144 38.000 -0.154 0.000 1.385 350 I HN 0.404 nan 8.210 nan 0.000 0.552 351 P HA 0.036 nan 4.420 nan 0.000 0.267 351 P C -2.070 175.138 177.300 -0.153 0.000 1.200 351 P CA -0.898 62.081 63.100 -0.201 0.000 0.772 351 P CB 0.020 31.580 31.700 -0.233 0.000 0.855 352 P HA -0.079 nan 4.420 nan 0.000 0.231 352 P C 1.036 178.294 177.300 -0.070 0.000 1.168 352 P CA 1.070 64.133 63.100 -0.062 0.000 0.779 352 P CB -0.442 31.232 31.700 -0.042 0.000 0.844 353 T N -3.138 111.364 114.554 -0.087 0.000 3.155 353 T HA 0.049 4.374 4.350 -0.042 0.000 0.264 353 T C 0.644 175.276 174.700 -0.114 0.000 1.160 353 T CA 0.466 62.512 62.100 -0.090 0.000 1.075 353 T CB -0.944 67.874 68.868 -0.083 0.000 0.921 353 T HN 0.020 nan 8.240 nan 0.000 0.533 354 I N 1.810 122.310 120.570 -0.117 0.000 2.410 354 I HA 0.429 4.574 4.170 -0.042 0.000 0.286 354 I C -0.079 176.040 176.117 0.005 0.000 1.009 354 I CA -1.097 60.144 61.300 -0.099 0.000 1.111 354 I CB 1.770 39.644 38.000 -0.209 0.000 1.262 354 I HN 0.019 nan 8.210 nan 0.000 0.443 355 R N 5.360 125.854 120.500 -0.010 0.000 2.668 355 R HA 0.672 4.987 4.340 -0.042 0.000 0.279 355 R C -0.796 175.519 176.300 0.026 0.000 0.976 355 R CA -0.906 55.199 56.100 0.008 0.000 0.978 355 R CB 1.503 31.724 30.300 -0.133 0.000 1.133 355 R HN 0.604 nan 8.270 nan 0.000 0.484 356 H N -0.463 118.489 119.070 -0.196 0.000 2.985 356 H HA 0.627 5.157 4.556 -0.043 0.000 0.360 356 H C -1.265 173.894 175.328 -0.281 0.000 1.221 356 H CA -1.261 54.553 56.048 -0.389 0.000 1.121 356 H CB 1.819 31.206 29.762 -0.623 0.000 1.854 356 H HN 0.367 nan 8.280 nan 0.000 0.551 357 K N 0.659 120.896 120.400 -0.271 0.000 2.482 357 K HA 0.551 4.846 4.320 -0.042 0.000 0.257 357 K C -1.056 175.446 176.600 -0.164 0.000 0.969 357 K CA -0.563 55.600 56.287 -0.206 0.000 0.842 357 K CB 2.700 35.129 32.500 -0.119 0.000 1.359 357 K HN 0.455 nan 8.250 nan 0.000 0.441 358 L N 0.698 121.844 121.223 -0.129 0.000 2.331 358 L HA 0.873 5.188 4.340 -0.042 0.000 0.275 358 L C 0.497 177.293 176.870 -0.124 0.000 1.022 358 L CA -0.368 54.380 54.840 -0.153 0.000 0.812 358 L CB 1.951 43.917 42.059 -0.154 0.000 1.257 358 L HN 0.799 nan 8.230 nan 0.000 0.435 359 G N 0.531 109.202 108.800 -0.215 0.000 2.578 359 G HA2 0.686 4.621 3.960 -0.042 0.000 0.302 359 G HA3 0.686 4.621 3.960 -0.042 0.000 0.302 359 G C -1.983 172.693 174.900 -0.374 0.000 1.243 359 G CA -0.376 44.661 45.100 -0.105 0.000 0.843 359 G HN 0.240 nan 8.290 nan 0.000 0.486 360 F N 0.094 120.073 119.950 0.049 0.000 2.665 360 F HA 0.743 5.276 4.527 0.010 0.000 0.308 360 F C 0.128 175.960 175.800 0.053 0.000 1.112 360 F CA -0.780 57.251 58.000 0.052 0.000 0.972 360 F CB 2.544 41.570 39.000 0.043 0.000 1.295 360 F HN 0.710 nan 8.300 nan 0.000 0.440 361 M N -0.158 119.585 119.600 0.239 0.000 2.618 361 M HA 0.669 5.124 4.480 -0.042 0.000 0.281 361 M C -1.359 175.023 176.300 0.136 0.000 1.267 361 M CA -0.784 54.604 55.300 0.147 0.000 0.845 361 M CB 2.218 34.870 32.600 0.087 0.000 1.732 361 M HN 0.372 nan 8.290 nan 0.000 0.461 362 S N 2.523 118.271 115.700 0.080 0.000 2.544 362 S HA 0.112 4.557 4.470 -0.042 0.000 0.290 362 S C 1.092 175.788 174.600 0.160 0.000 1.276 362 S CA -0.141 58.131 58.200 0.120 0.000 1.075 362 S CB 0.518 63.692 63.200 -0.043 0.000 0.849 362 S HN 0.795 nan 8.310 nan 0.000 0.494 363 M N 2.621 122.332 119.600 0.185 0.000 2.132 363 M HA -0.051 4.404 4.480 -0.042 0.000 0.263 363 M C 1.626 178.021 176.300 0.158 0.000 1.065 363 M CA 1.925 57.310 55.300 0.142 0.000 1.122 363 M CB -0.957 31.713 32.600 0.115 0.000 1.365 363 M HN 0.843 nan 8.290 nan 0.000 0.411 364 H N 0.677 119.764 119.070 0.028 0.000 1.465 364 H HA -0.299 4.230 4.556 -0.045 0.000 0.093 364 H C 1.579 176.912 175.328 0.009 0.000 1.276 364 H CA 2.827 58.886 56.048 0.018 0.000 1.895 364 H CB -0.660 29.115 29.762 0.022 0.000 2.251 364 H HN 0.496 nan 8.280 nan 0.000 0.958 365 L N 0.458 121.796 121.223 0.192 0.000 2.375 365 L HA 0.128 4.443 4.340 -0.042 0.000 0.215 365 L C 0.986 177.870 176.870 0.023 0.000 1.108 365 L CA -0.040 54.834 54.840 0.056 0.000 0.830 365 L CB -0.071 41.969 42.059 -0.030 0.000 0.959 365 L HN 0.177 nan 8.230 nan 0.000 0.457 366 L N 0.000 121.242 121.223 0.032 0.000 2.949 366 L HA 0.000 4.315 4.340 -0.042 0.000 0.249 366 L CA 0.000 54.845 54.840 0.009 0.000 0.813 366 L CB 0.000 42.065 42.059 0.011 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502