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 3e8v_1_A DATA FIRST_RESID 289 DATA SEQUENCE AKGSVLVTDA EGQPVADATV EFKVYNYAEF YTVATKHTDR SGHASLTAGK DATA SEQUENCE GDMLVWASKD GRFGYSKLSF GKDNELKITL DK 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 289 A HA 0.000 nan 4.320 nan 0.000 0.244 289 A C 0.000 177.712 177.584 0.214 0.000 1.274 289 A CA 0.000 52.124 52.037 0.145 0.000 0.836 289 A CB 0.000 19.075 19.000 0.125 0.000 0.831 290 K N -0.115 120.372 120.400 0.144 0.000 2.159 290 K HA 0.602 4.923 4.320 0.001 0.000 0.266 290 K C -0.071 176.554 176.600 0.041 0.000 0.975 290 K CA 0.295 56.663 56.287 0.135 0.000 0.865 290 K CB 1.608 34.148 32.500 0.066 0.000 1.087 290 K HN 1.277 nan 8.250 nan 0.000 0.446 291 G N 1.713 110.536 108.800 0.037 0.000 2.557 291 G HA2 0.385 4.345 3.960 0.001 0.000 0.310 291 G HA3 0.385 4.345 3.960 0.001 0.000 0.310 291 G C -1.164 173.731 174.900 -0.007 0.000 1.328 291 G CA -0.527 44.382 45.100 -0.318 0.000 0.945 291 G HN 0.532 nan 8.290 nan 0.000 0.494 292 S N 0.065 115.764 115.700 -0.000 0.000 2.509 292 S HA 0.689 5.160 4.470 0.001 0.000 0.297 292 S C -0.224 174.446 174.600 0.116 0.000 1.118 292 S CA -0.506 57.759 58.200 0.110 0.000 1.074 292 S CB 1.929 65.190 63.200 0.103 0.000 1.038 292 S HN 0.481 nan 8.310 nan 0.000 0.498 293 V N 3.552 123.564 119.914 0.163 0.000 2.540 293 V HA 0.488 4.609 4.120 0.001 0.000 0.302 293 V C -0.856 175.226 176.094 -0.020 0.000 1.035 293 V CA -0.760 61.578 62.300 0.063 0.000 0.873 293 V CB 1.580 33.426 31.823 0.038 0.000 0.992 293 V HN 0.699 nan 8.190 nan 0.000 0.428 294 L N 6.596 127.745 121.223 -0.122 0.000 2.287 294 L HA 0.707 5.047 4.340 0.001 0.000 0.287 294 L C -0.563 176.184 176.870 -0.204 0.000 1.022 294 L CA 0.066 54.724 54.840 -0.304 0.000 0.814 294 L CB 1.660 43.529 42.059 -0.316 0.000 1.217 294 L HN 0.440 nan 8.230 nan 0.000 0.420 295 V N 4.484 124.280 119.914 -0.197 0.000 2.370 295 V HA 0.653 4.774 4.120 0.001 0.000 0.283 295 V C 0.266 176.282 176.094 -0.130 0.000 1.023 295 V CA -0.135 62.079 62.300 -0.142 0.000 0.857 295 V CB 1.381 33.142 31.823 -0.103 0.000 0.985 295 V HN 0.939 nan 8.190 nan 0.000 0.443 296 T N 0.413 114.893 114.554 -0.124 0.000 2.930 296 T HA 0.687 5.038 4.350 0.001 0.000 0.290 296 T C -0.578 174.062 174.700 -0.099 0.000 1.052 296 T CA -0.917 61.122 62.100 -0.102 0.000 1.017 296 T CB 2.067 70.876 68.868 -0.098 0.000 1.137 296 T HN 0.648 nan 8.240 nan 0.000 0.511 297 D N 0.407 120.758 120.400 -0.081 0.000 2.433 297 D HA 0.496 5.137 4.640 0.001 0.000 0.255 297 D C 1.532 177.779 176.300 -0.089 0.000 1.226 297 D CA -0.463 53.488 54.000 -0.081 0.000 1.015 297 D CB 0.127 40.892 40.800 -0.059 0.000 1.091 297 D HN 0.658 nan 8.370 nan 0.000 0.527 298 A N -1.107 121.659 122.820 -0.089 0.000 2.178 298 A HA 0.119 4.440 4.320 0.001 0.000 0.218 298 A C 1.879 179.420 177.584 -0.072 0.000 1.157 298 A CA 1.749 53.731 52.037 -0.091 0.000 0.689 298 A CB -1.326 17.620 19.000 -0.091 0.000 0.787 298 A HN 0.713 nan 8.150 nan 0.000 0.465 299 E N -1.333 118.831 120.200 -0.060 0.000 2.451 299 E HA 0.397 4.747 4.350 0.001 0.000 0.194 299 E C 1.248 177.820 176.600 -0.046 0.000 1.027 299 E CA 0.712 57.083 56.400 -0.048 0.000 0.914 299 E CB -1.227 28.450 29.700 -0.039 0.000 1.054 299 E HN 1.815 nan 8.360 nan 0.000 0.461 300 G N 0.179 108.945 108.800 -0.056 0.000 2.148 300 G HA2 -0.273 3.688 3.960 0.001 0.000 0.254 300 G HA3 -0.273 3.688 3.960 0.001 0.000 0.254 300 G C 0.477 175.349 174.900 -0.048 0.000 0.981 300 G CA 0.469 45.536 45.100 -0.054 0.000 0.670 300 G HN 0.661 nan 8.290 nan 0.000 0.528 301 Q N 1.327 121.100 119.800 -0.046 0.000 2.267 301 Q HA 0.528 4.869 4.340 0.001 0.000 0.255 301 Q C -1.991 173.982 176.000 -0.045 0.000 0.923 301 Q CA -2.160 53.620 55.803 -0.037 0.000 0.925 301 Q CB 1.298 30.019 28.738 -0.029 0.000 1.195 301 Q HN 0.274 nan 8.270 nan 0.000 0.417 302 P HA -0.054 nan 4.420 nan 0.000 0.268 302 P C -0.889 176.390 177.300 -0.034 0.000 1.204 302 P CA 0.077 63.147 63.100 -0.050 0.000 0.768 302 P CB 0.676 32.357 31.700 -0.032 0.000 0.842 303 V N 3.648 123.537 119.914 -0.041 0.000 2.348 303 V HA 0.351 4.471 4.120 0.001 0.000 0.270 303 V C 0.882 176.977 176.094 0.002 0.000 1.037 303 V CA -0.625 61.664 62.300 -0.019 0.000 0.872 303 V CB 0.559 32.367 31.823 -0.024 0.000 1.002 303 V HN 0.679 nan 8.190 nan 0.000 0.464 304 A N 3.472 126.302 122.820 0.018 0.000 2.401 304 A HA 0.488 4.809 4.320 0.001 0.000 0.259 304 A C 0.785 178.403 177.584 0.056 0.000 1.103 304 A CA 0.174 52.234 52.037 0.039 0.000 0.789 304 A CB -0.244 18.778 19.000 0.037 0.000 1.035 304 A HN 1.049 nan 8.150 nan 0.000 0.491 305 D N -0.794 119.657 120.400 0.086 0.000 3.012 305 D HA -0.145 4.495 4.640 0.001 0.000 0.222 305 D C 0.390 176.787 176.300 0.161 0.000 1.167 305 D CA 1.245 55.324 54.000 0.132 0.000 0.854 305 D CB -1.241 39.613 40.800 0.090 0.000 1.107 305 D HN 1.116 nan 8.370 nan 0.000 0.421 306 A N -0.192 122.690 122.820 0.103 0.000 2.462 306 A HA 0.449 4.769 4.320 0.001 0.000 0.243 306 A C 0.794 178.406 177.584 0.047 0.000 1.076 306 A CA 0.553 52.633 52.037 0.073 0.000 0.773 306 A CB 0.495 19.508 19.000 0.021 0.000 1.010 306 A HN 0.219 nan 8.150 nan 0.000 0.493 307 T N 1.996 116.555 114.554 0.008 0.000 2.832 307 T HA 0.437 4.787 4.350 0.001 0.000 0.296 307 T C -0.191 174.441 174.700 -0.115 0.000 0.968 307 T CA -0.023 61.966 62.100 -0.186 0.000 1.107 307 T CB 0.530 69.341 68.868 -0.095 0.000 0.916 307 T HN 0.435 nan 8.240 nan 0.000 0.517 308 V N 4.517 124.330 119.914 -0.168 0.000 2.409 308 V HA 0.313 4.434 4.120 0.001 0.000 0.290 308 V C -0.058 175.966 176.094 -0.118 0.000 1.017 308 V CA -0.856 61.358 62.300 -0.142 0.000 0.841 308 V CB 1.351 33.084 31.823 -0.151 0.000 1.003 308 V HN 0.854 nan 8.190 nan 0.000 0.426 309 E N 4.335 124.483 120.200 -0.087 0.000 2.197 309 E HA 0.563 4.913 4.350 0.001 0.000 0.281 309 E C -1.359 175.198 176.600 -0.071 0.000 0.995 309 E CA -0.377 56.038 56.400 0.026 0.000 0.808 309 E CB 1.763 31.504 29.700 0.069 0.000 1.093 309 E HN 0.542 nan 8.360 nan 0.000 0.394 310 F N 2.711 122.741 119.950 0.133 0.000 2.411 310 F HA 0.362 4.889 4.527 0.001 0.000 0.352 310 F C 0.430 176.320 175.800 0.149 0.000 1.123 310 F CA -0.840 57.257 58.000 0.161 0.000 1.044 310 F CB 1.059 40.150 39.000 0.151 0.000 1.135 310 F HN 0.057 nan 8.300 nan 0.000 0.461 311 K N 2.986 123.584 120.400 0.330 0.000 2.318 311 K HA 0.753 5.073 4.320 0.001 0.000 0.249 311 K C -1.346 175.511 176.600 0.429 0.000 0.942 311 K CA -1.062 55.428 56.287 0.337 0.000 0.808 311 K CB 3.003 35.690 32.500 0.312 0.000 1.189 311 K HN 0.284 nan 8.250 nan 0.000 0.428 312 V N 2.377 122.522 119.914 0.386 0.000 2.513 312 V HA 0.176 4.297 4.120 0.001 0.000 0.299 312 V C -0.896 175.362 176.094 0.273 0.000 1.035 312 V CA -0.925 61.564 62.300 0.316 0.000 0.889 312 V CB 1.063 32.982 31.823 0.160 0.000 0.988 312 V HN 0.636 nan 8.190 nan 0.000 0.440 313 Y N 5.418 125.700 120.300 -0.031 0.000 2.359 313 Y HA 0.435 4.986 4.550 0.001 0.000 0.334 313 Y C 0.208 175.993 175.900 -0.192 0.000 1.058 313 Y CA 0.029 57.877 58.100 -0.419 0.000 1.244 313 Y CB 0.411 38.545 38.460 -0.544 0.000 1.187 313 Y HN 0.682 nan 8.280 nan 0.000 0.510 314 N N 4.595 122.973 118.700 -0.537 0.000 2.367 314 N HA 0.113 4.854 4.740 0.001 0.000 0.278 314 N C -1.599 173.688 175.510 -0.371 0.000 1.117 314 N CA -0.721 52.044 53.050 -0.475 0.000 0.867 314 N CB 1.365 39.660 38.487 -0.320 0.000 1.649 314 N HN 0.693 nan 8.380 nan 0.000 0.479 315 Y N 0.819 120.921 120.300 -0.331 0.000 3.001 315 Y HA -0.284 4.267 4.550 0.001 0.000 0.207 315 Y C 1.237 176.974 175.900 -0.272 0.000 1.231 315 Y CA 0.889 58.858 58.100 -0.218 0.000 1.024 315 Y CB -2.231 36.172 38.460 -0.096 0.000 1.267 315 Y HN 0.831 nan 8.280 nan 0.000 0.501 316 A N -1.749 120.808 122.820 -0.439 0.000 2.945 316 A HA -0.276 4.044 4.320 0.001 0.000 0.263 316 A C 0.586 178.013 177.584 -0.262 0.000 1.293 316 A CA 1.857 53.700 52.037 -0.323 0.000 0.944 316 A CB -1.359 17.628 19.000 -0.023 0.000 1.093 316 A HN 0.682 nan 8.150 nan 0.000 0.786 317 E N -2.570 117.379 120.200 -0.419 0.000 2.445 317 E HA 0.737 5.088 4.350 0.001 0.000 0.273 317 E C -1.106 175.282 176.600 -0.353 0.000 0.961 317 E CA -0.912 55.340 56.400 -0.246 0.000 0.807 317 E CB 1.179 30.733 29.700 -0.242 0.000 1.362 317 E HN 0.270 nan 8.360 nan 0.000 0.453 318 F N 1.185 121.081 119.950 -0.091 0.000 2.427 318 F HA 0.382 4.910 4.527 0.001 0.000 0.346 318 F C -0.721 174.976 175.800 -0.171 0.000 1.120 318 F CA -0.421 57.584 58.000 0.009 0.000 1.033 318 F CB 0.764 39.787 39.000 0.039 0.000 1.126 318 F HN 0.283 nan 8.300 nan 0.000 0.462 319 Y N 1.330 121.720 120.300 0.149 0.000 2.328 319 Y HA 0.318 4.869 4.550 0.001 0.000 0.337 319 Y C 0.530 176.493 175.900 0.105 0.000 0.966 319 Y CA -0.979 57.170 58.100 0.081 0.000 1.136 319 Y CB 1.553 40.035 38.460 0.036 0.000 1.170 319 Y HN 0.457 nan 8.280 nan 0.000 0.470 320 T N 3.216 117.881 114.554 0.184 0.000 2.853 320 T HA 0.078 4.429 4.350 0.001 0.000 0.298 320 T C 0.851 175.650 174.700 0.164 0.000 0.978 320 T CA 0.041 62.236 62.100 0.158 0.000 1.152 320 T CB 0.925 69.847 68.868 0.090 0.000 0.914 320 T HN 0.575 nan 8.240 nan 0.000 0.539 321 V N 1.862 121.876 119.914 0.168 0.000 3.570 321 V HA 0.510 4.631 4.120 0.001 0.000 0.257 321 V C 0.674 176.824 176.094 0.093 0.000 1.272 321 V CA 0.679 63.047 62.300 0.114 0.000 1.079 321 V CB 0.353 32.230 31.823 0.091 0.000 0.829 321 V HN 1.023 nan 8.190 nan 0.000 0.454 322 A N -0.825 122.089 122.820 0.158 0.000 2.594 322 A HA 0.751 5.071 4.320 0.001 0.000 0.295 322 A C -0.712 177.033 177.584 0.268 0.000 1.071 322 A CA -0.295 51.834 52.037 0.154 0.000 0.685 322 A CB 1.761 20.786 19.000 0.043 0.000 1.285 322 A HN 0.057 nan 8.150 nan 0.000 0.405 323 T N 2.564 117.241 114.554 0.205 0.000 2.937 323 T HA 0.560 4.911 4.350 0.001 0.000 0.297 323 T C -0.729 174.063 174.700 0.153 0.000 0.991 323 T CA -0.662 61.538 62.100 0.166 0.000 0.990 323 T CB 1.206 70.132 68.868 0.097 0.000 0.991 323 T HN 0.533 nan 8.240 nan 0.000 0.440 324 K N 1.833 122.317 120.400 0.140 0.000 2.350 324 K HA 0.626 4.947 4.320 0.001 0.000 0.241 324 K C -0.953 175.592 176.600 -0.091 0.000 0.994 324 K CA -0.878 55.503 56.287 0.157 0.000 0.839 324 K CB 1.645 34.335 32.500 0.318 0.000 1.244 324 K HN 0.634 nan 8.250 nan 0.000 0.443 325 H N -0.704 118.445 119.070 0.131 0.000 2.538 325 H HA 0.261 4.818 4.556 0.001 0.000 0.353 325 H C -0.376 175.009 175.328 0.096 0.000 1.109 325 H CA -0.535 55.572 56.048 0.098 0.000 1.192 325 H CB 1.395 31.203 29.762 0.077 0.000 1.555 325 H HN 0.552 nan 8.280 nan 0.000 0.518 326 T N -0.049 114.604 114.554 0.165 0.000 2.918 326 T HA 0.156 4.506 4.350 0.001 0.000 0.302 326 T C 0.440 175.217 174.700 0.128 0.000 1.045 326 T CA -0.969 61.206 62.100 0.125 0.000 1.114 326 T CB 0.646 69.553 68.868 0.064 0.000 0.965 326 T HN 0.663 nan 8.240 nan 0.000 0.540 327 D N 1.482 121.958 120.400 0.127 0.000 2.425 327 D HA 0.323 4.964 4.640 0.001 0.000 0.274 327 D C 1.758 178.112 176.300 0.089 0.000 1.242 327 D CA -0.224 53.840 54.000 0.106 0.000 1.060 327 D CB -0.119 40.745 40.800 0.106 0.000 1.112 327 D HN 0.605 nan 8.370 nan 0.000 0.561 328 R N -0.515 120.030 120.500 0.074 0.000 2.237 328 R HA -0.013 4.328 4.340 0.001 0.000 0.219 328 R C 2.044 178.384 176.300 0.067 0.000 1.080 328 R CA 1.744 57.880 56.100 0.059 0.000 0.995 328 R CB -1.629 28.699 30.300 0.045 0.000 0.875 328 R HN 0.642 nan 8.270 nan 0.000 0.462 329 S N -2.501 113.264 115.700 0.109 0.000 2.548 329 S HA 0.364 4.835 4.470 0.001 0.000 0.215 329 S C 1.639 176.290 174.600 0.085 0.000 0.976 329 S CA 0.621 58.911 58.200 0.150 0.000 0.908 329 S CB 0.358 63.717 63.200 0.265 0.000 0.781 329 S HN 1.616 nan 8.310 nan 0.000 0.519 330 G N 0.669 109.492 108.800 0.039 0.000 2.132 330 G HA2 -0.203 3.757 3.960 0.001 0.000 0.228 330 G HA3 -0.203 3.757 3.960 0.001 0.000 0.228 330 G C -0.280 174.513 174.900 -0.178 0.000 1.000 330 G CA -0.045 45.011 45.100 -0.073 0.000 0.693 330 G HN 0.691 nan 8.290 nan 0.000 0.515 331 H N 0.202 119.294 119.070 0.038 0.000 2.472 331 H HA 0.778 5.334 4.556 0.001 0.000 0.338 331 H C 0.399 175.774 175.328 0.078 0.000 1.133 331 H CA 0.561 56.639 56.048 0.049 0.000 1.216 331 H CB 1.905 31.693 29.762 0.043 0.000 1.497 331 H HN 0.726 nan 8.280 nan 0.000 0.500 332 A N 1.359 124.313 122.820 0.223 0.000 2.539 332 A HA 0.822 5.143 4.320 0.001 0.000 0.296 332 A C -0.937 176.819 177.584 0.286 0.000 1.073 332 A CA -0.016 52.164 52.037 0.239 0.000 0.700 332 A CB 1.305 20.447 19.000 0.236 0.000 1.296 332 A HN 0.858 nan 8.150 nan 0.000 0.405 333 S N -0.270 115.582 115.700 0.253 0.000 2.569 333 S HA 0.848 5.319 4.470 0.001 0.000 0.280 333 S C -1.165 173.480 174.600 0.075 0.000 1.111 333 S CA -0.498 57.815 58.200 0.189 0.000 0.887 333 S CB 1.337 64.605 63.200 0.114 0.000 1.095 333 S HN 1.821 nan 8.310 nan 0.000 0.476 334 L N 1.492 122.706 121.223 -0.014 0.000 2.455 334 L HA 0.766 5.107 4.340 0.001 0.000 0.264 334 L C -0.697 176.199 176.870 0.045 0.000 0.968 334 L CA 0.089 54.813 54.840 -0.193 0.000 0.827 334 L CB 2.425 43.986 42.059 -0.830 0.000 1.317 334 L HN 0.595 nan 8.230 nan 0.000 0.407 335 T N 3.853 118.395 114.554 -0.020 0.000 2.749 335 T HA 0.911 5.261 4.350 0.001 0.000 0.287 335 T C -0.341 174.305 174.700 -0.089 0.000 0.970 335 T CA -0.045 62.069 62.100 0.024 0.000 0.980 335 T CB 1.224 70.102 68.868 0.017 0.000 0.924 335 T HN 0.861 nan 8.240 nan 0.000 0.456 336 A N 2.289 125.039 122.820 -0.117 0.000 2.602 336 A HA 0.887 5.208 4.320 0.001 0.000 0.290 336 A C 0.246 177.732 177.584 -0.163 0.000 1.114 336 A CA -0.697 51.181 52.037 -0.265 0.000 0.683 336 A CB 0.663 19.294 19.000 -0.615 0.000 1.281 336 A HN 0.994 nan 8.150 nan 0.000 0.416 337 G N 0.218 108.929 108.800 -0.149 0.000 2.391 337 G HA2 0.572 4.532 3.960 0.001 0.000 0.234 337 G HA3 0.572 4.532 3.960 0.001 0.000 0.234 337 G C 0.441 175.325 174.900 -0.026 0.000 1.284 337 G CA 0.531 45.592 45.100 -0.066 0.000 0.873 337 G HN 1.517 nan 8.290 nan 0.000 0.549 338 K N 0.154 120.586 120.400 0.053 0.000 2.469 338 K HA 0.603 4.923 4.320 0.001 0.000 0.274 338 K C 0.890 177.552 176.600 0.104 0.000 0.983 338 K CA 0.552 56.912 56.287 0.121 0.000 0.974 338 K CB 0.281 32.839 32.500 0.096 0.000 0.913 338 K HN 2.589 nan 8.250 nan 0.000 0.493 339 G N 0.692 109.592 108.800 0.165 0.000 2.339 339 G HA2 0.282 4.243 3.960 0.001 0.000 0.381 339 G HA3 0.282 4.243 3.960 0.001 0.000 0.381 339 G C -1.882 173.163 174.900 0.241 0.000 1.400 339 G CA -0.557 44.632 45.100 0.149 0.000 1.002 339 G HN 0.704 nan 8.290 nan 0.000 0.633 340 D N 0.870 121.396 120.400 0.210 0.000 2.249 340 D HA 0.626 5.267 4.640 0.001 0.000 0.246 340 D C 0.499 176.982 176.300 0.306 0.000 1.114 340 D CA 0.366 54.518 54.000 0.252 0.000 0.854 340 D CB 1.295 42.208 40.800 0.188 0.000 1.132 340 D HN 0.403 nan 8.370 nan 0.000 0.461 341 M N 1.591 121.427 119.600 0.393 0.000 2.535 341 M HA 0.302 4.783 4.480 0.001 0.000 0.314 341 M C -0.643 175.857 176.300 0.334 0.000 1.153 341 M CA -1.265 54.277 55.300 0.403 0.000 0.924 341 M CB 2.626 35.530 32.600 0.506 0.000 1.710 341 M HN 0.149 nan 8.290 nan 0.000 0.451 342 L N 3.233 124.621 121.223 0.275 0.000 2.281 342 L HA 0.451 4.792 4.340 0.001 0.000 0.285 342 L C -1.106 175.829 176.870 0.108 0.000 1.074 342 L CA -0.153 54.725 54.840 0.064 0.000 0.817 342 L CB 0.830 42.651 42.059 -0.395 0.000 1.168 342 L HN 0.460 nan 8.230 nan 0.000 0.434 343 V N 5.816 125.766 119.914 0.060 0.000 2.394 343 V HA 0.301 4.422 4.120 0.001 0.000 0.282 343 V C -0.593 175.509 176.094 0.014 0.000 1.031 343 V CA -0.560 61.692 62.300 -0.080 0.000 0.881 343 V CB 1.284 32.990 31.823 -0.195 0.000 0.982 343 V HN 0.801 nan 8.190 nan 0.000 0.451 344 W N 5.194 126.397 121.300 -0.161 0.000 2.362 344 W HA 0.744 5.405 4.660 0.001 0.000 0.316 344 W C -0.428 176.052 176.519 -0.064 0.000 1.024 344 W CA -0.834 56.484 57.345 -0.045 0.000 1.270 344 W CB 1.851 31.271 29.460 -0.067 0.000 1.273 344 W HN 0.632 nan 8.180 nan 0.000 0.424 345 A N 4.269 127.039 122.820 -0.084 0.000 2.304 345 A HA 0.745 5.065 4.320 0.001 0.000 0.323 345 A C -0.552 177.061 177.584 0.049 0.000 1.195 345 A CA -0.356 51.659 52.037 -0.037 0.000 0.826 345 A CB 1.183 20.116 19.000 -0.112 0.000 1.184 345 A HN 0.567 nan 8.150 nan 0.000 0.496 346 S N 1.307 117.073 115.700 0.110 0.000 2.564 346 S HA 0.833 5.304 4.470 0.001 0.000 0.274 346 S C -0.988 173.675 174.600 0.105 0.000 1.124 346 S CA -0.847 57.449 58.200 0.159 0.000 0.869 346 S CB 1.936 65.296 63.200 0.266 0.000 1.105 346 S HN 0.867 nan 8.310 nan 0.000 0.472 347 K N 1.028 121.489 120.400 0.101 0.000 2.588 347 K HA 0.442 4.762 4.320 0.001 0.000 0.250 347 K C -1.584 175.064 176.600 0.079 0.000 0.972 347 K CA -0.092 56.243 56.287 0.080 0.000 0.821 347 K CB 0.656 33.187 32.500 0.051 0.000 1.249 347 K HN 0.629 nan 8.250 nan 0.000 0.442 348 D N 4.007 124.454 120.400 0.079 0.000 2.697 348 D HA -0.190 4.451 4.640 0.001 0.000 0.235 348 D C 0.700 177.048 176.300 0.079 0.000 1.167 348 D CA 2.064 56.105 54.000 0.068 0.000 0.656 348 D CB -1.255 39.574 40.800 0.049 0.000 1.025 348 D HN 1.122 nan 8.370 nan 0.000 0.419 349 G N -1.760 107.105 108.800 0.107 0.000 2.175 349 G HA2 -0.234 3.727 3.960 0.001 0.000 0.265 349 G HA3 -0.234 3.727 3.960 0.001 0.000 0.265 349 G C 0.543 175.551 174.900 0.180 0.000 0.979 349 G CA 1.326 46.508 45.100 0.137 0.000 0.663 349 G HN 1.007 nan 8.290 nan 0.000 0.533 350 R N -0.657 119.932 120.500 0.147 0.000 2.474 350 R HA 0.921 5.262 4.340 0.001 0.000 0.295 350 R C -0.351 176.055 176.300 0.177 0.000 0.980 350 R CA 0.028 56.194 56.100 0.111 0.000 0.934 350 R CB 0.841 31.147 30.300 0.010 0.000 1.101 350 R HN 1.580 nan 8.270 nan 0.000 0.469 351 F N -1.146 118.781 119.950 -0.038 0.000 2.645 351 F HA 0.889 5.417 4.527 0.001 0.000 0.310 351 F C 0.072 175.719 175.800 -0.255 0.000 1.102 351 F CA -0.971 56.968 58.000 -0.102 0.000 0.952 351 F CB 1.501 40.517 39.000 0.026 0.000 1.326 351 F HN 0.913 nan 8.300 nan 0.000 0.456 352 G N 0.561 109.146 108.800 -0.357 0.000 2.684 352 G HA2 0.640 4.601 3.960 0.001 0.000 0.290 352 G HA3 0.640 4.601 3.960 0.001 0.000 0.290 352 G C -2.494 172.072 174.900 -0.556 0.000 1.425 352 G CA -0.761 43.974 45.100 -0.608 0.000 0.822 352 G HN 1.338 nan 8.290 nan 0.000 0.482 353 Y N -2.127 117.858 120.300 -0.525 0.000 2.609 353 Y HA 0.874 5.425 4.550 0.001 0.000 0.336 353 Y C -0.313 175.426 175.900 -0.269 0.000 1.129 353 Y CA -1.304 56.510 58.100 -0.477 0.000 1.040 353 Y CB 1.673 39.699 38.460 -0.724 0.000 1.310 353 Y HN 0.726 nan 8.280 nan 0.000 0.460 354 S N 0.392 116.111 115.700 0.032 0.000 2.615 354 S HA 0.327 4.798 4.470 0.001 0.000 0.268 354 S C -1.903 172.729 174.600 0.054 0.000 1.146 354 S CA -1.237 56.985 58.200 0.037 0.000 0.818 354 S CB 1.839 65.005 63.200 -0.056 0.000 1.111 354 S HN 0.737 nan 8.310 nan 0.000 0.465 355 K N 1.626 122.062 120.400 0.060 0.000 2.276 355 K HA 0.472 4.793 4.320 0.001 0.000 0.283 355 K C -1.298 175.345 176.600 0.073 0.000 1.044 355 K CA -0.418 55.920 56.287 0.085 0.000 0.944 355 K CB 0.448 32.998 32.500 0.083 0.000 1.012 355 K HN 0.372 nan 8.250 nan 0.000 0.472 356 L N 3.585 124.883 121.223 0.124 0.000 2.325 356 L HA 0.338 4.679 4.340 0.001 0.000 0.281 356 L C -1.142 175.813 176.870 0.141 0.000 1.004 356 L CA -0.005 54.872 54.840 0.061 0.000 0.823 356 L CB 1.636 43.690 42.059 -0.008 0.000 1.236 356 L HN 0.505 nan 8.230 nan 0.000 0.415 357 S N 6.048 121.788 115.700 0.067 0.000 2.411 357 S HA 0.417 4.887 4.470 0.001 0.000 0.304 357 S C -0.272 174.380 174.600 0.087 0.000 1.098 357 S CA -0.172 58.102 58.200 0.124 0.000 1.068 357 S CB -0.496 62.751 63.200 0.078 0.000 1.032 357 S HN 0.430 nan 8.310 nan 0.000 0.511 358 F N 2.309 122.304 119.950 0.076 0.000 2.506 358 F HA 0.426 4.954 4.527 0.001 0.000 0.371 358 F C 1.597 177.424 175.800 0.044 0.000 1.078 358 F CA 0.834 58.871 58.000 0.062 0.000 1.195 358 F CB 0.601 39.636 39.000 0.059 0.000 1.099 358 F HN 0.819 nan 8.300 nan 0.000 0.548 359 G N 2.625 111.502 108.800 0.127 0.000 2.194 359 G HA2 -0.252 3.708 3.960 0.001 0.000 0.236 359 G HA3 -0.252 3.708 3.960 0.001 0.000 0.236 359 G C 0.999 175.928 174.900 0.048 0.000 0.987 359 G CA 0.164 45.318 45.100 0.090 0.000 0.635 359 G HN 0.584 nan 8.290 nan 0.000 0.520 360 K N -0.593 119.824 120.400 0.028 0.000 2.485 360 K HA 0.177 4.497 4.320 0.001 0.000 0.200 360 K C -0.512 176.080 176.600 -0.013 0.000 1.352 360 K CA 0.015 56.310 56.287 0.014 0.000 0.953 360 K CB 0.680 33.196 32.500 0.026 0.000 1.387 360 K HN 0.225 nan 8.250 nan 0.000 0.512 361 D N 1.628 122.002 120.400 -0.043 0.000 2.177 361 D HA 0.201 4.842 4.640 0.001 0.000 0.247 361 D C 0.561 176.806 176.300 -0.092 0.000 1.063 361 D CA -0.161 53.800 54.000 -0.065 0.000 0.867 361 D CB 1.288 42.038 40.800 -0.084 0.000 1.168 361 D HN -0.085 nan 8.370 nan 0.000 0.445 362 N N 1.114 119.777 118.700 -0.062 0.000 2.349 362 N HA -0.036 4.705 4.740 0.001 0.000 0.180 362 N C -0.061 175.414 175.510 -0.059 0.000 1.024 362 N CA 0.541 53.556 53.050 -0.057 0.000 0.869 362 N CB 0.658 39.129 38.487 -0.027 0.000 1.022 362 N HN 0.554 nan 8.380 nan 0.000 0.433 363 E N 0.312 120.488 120.200 -0.039 0.000 2.291 363 E HA 0.252 4.602 4.350 0.001 0.000 0.276 363 E C -1.798 174.786 176.600 -0.027 0.000 0.896 363 E CA -0.511 55.880 56.400 -0.015 0.000 0.774 363 E CB 1.560 31.279 29.700 0.031 0.000 1.227 363 E HN -0.085 nan 8.360 nan 0.000 0.413 364 L N 3.161 124.363 121.223 -0.034 0.000 2.282 364 L HA 0.595 4.936 4.340 0.001 0.000 0.288 364 L C -0.540 176.294 176.870 -0.060 0.000 1.033 364 L CA 0.043 54.854 54.840 -0.049 0.000 0.807 364 L CB 0.816 42.843 42.059 -0.053 0.000 1.209 364 L HN 0.563 nan 8.230 nan 0.000 0.423 365 K N 6.104 126.461 120.400 -0.073 0.000 2.248 365 K HA 0.620 4.941 4.320 0.001 0.000 0.281 365 K C -0.765 175.761 176.600 -0.124 0.000 1.054 365 K CA -0.057 56.171 56.287 -0.097 0.000 0.903 365 K CB 0.315 32.763 32.500 -0.087 0.000 1.077 365 K HN 0.685 nan 8.250 nan 0.000 0.474 366 I N 2.185 122.668 120.570 -0.145 0.000 2.406 366 I HA 0.225 4.396 4.170 0.001 0.000 0.290 366 I C 0.059 176.062 176.117 -0.190 0.000 0.999 366 I CA -0.800 60.390 61.300 -0.183 0.000 1.124 366 I CB 2.486 40.368 38.000 -0.195 0.000 1.289 366 I HN 0.583 nan 8.210 nan 0.000 0.441 367 T N 7.355 121.777 114.554 -0.219 0.000 2.727 367 T HA 0.321 4.672 4.350 0.001 0.000 0.298 367 T C 0.605 175.146 174.700 -0.265 0.000 0.942 367 T CA -0.414 61.559 62.100 -0.212 0.000 0.997 367 T CB 0.174 68.922 68.868 -0.201 0.000 0.917 367 T HN 0.328 nan 8.240 nan 0.000 0.487 368 L N 3.332 124.423 121.223 -0.220 0.000 2.597 368 L HA 0.140 4.481 4.340 0.001 0.000 0.261 368 L C 1.500 178.211 176.870 -0.265 0.000 1.389 368 L CA 0.241 54.938 54.840 -0.238 0.000 1.203 368 L CB -0.993 40.980 42.059 -0.143 0.000 1.401 368 L HN 0.857 nan 8.230 nan 0.000 0.443 369 D N 2.271 122.455 120.400 -0.360 0.000 2.388 369 D HA 0.255 4.895 4.640 0.001 0.000 0.221 369 D C 0.694 176.767 176.300 -0.378 0.000 1.133 369 D CA 0.180 53.990 54.000 -0.316 0.000 0.831 369 D CB 0.487 41.109 40.800 -0.298 0.000 0.962 369 D HN 0.463 nan 8.370 nan 0.000 0.502 370 K N 0.000 120.087 120.400 -0.522 0.000 2.780 370 K HA 0.000 4.321 4.320 0.001 0.000 0.191 370 K CA 0.000 55.929 56.287 -0.596 0.000 0.838 370 K CB 0.000 31.803 32.500 -1.162 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543