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 3bzs_1_A DATA FIRST_RESID 248 DATA SEQUENCE SLANNIKKST VIVKDPTHIA ICLYYKLGET PLPLVIETGK DAKALQIIKL DATA SEQUENCE AELYDIPVIE DIPLARSLYK NIHKGQYITE DFFEPVAQLI RIAI 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 248 S HA 0.000 nan 4.470 nan 0.000 0.327 248 S C 0.000 174.575 174.600 -0.042 0.000 1.055 248 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 248 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 249 L N 6.056 127.262 121.223 -0.028 0.000 1.994 249 L HA 0.219 5.819 4.340 2.100 0.000 0.208 249 L C 2.623 179.479 176.870 -0.024 0.000 1.071 249 L CA 3.006 57.834 54.840 -0.020 0.000 0.745 249 L CB -1.101 40.955 42.059 -0.005 0.000 0.892 249 L HN 0.934 nan 8.230 nan 0.000 0.431 250 A N -0.369 122.436 122.820 -0.025 0.000 1.908 250 A HA -0.247 5.333 4.320 2.100 0.000 0.218 250 A C 2.074 179.597 177.584 -0.101 0.000 1.181 250 A CA 1.995 54.004 52.037 -0.045 0.000 0.627 250 A CB -0.897 18.079 19.000 -0.039 0.000 0.818 250 A HN 0.650 nan 8.150 nan 0.000 0.445 251 N N 0.723 119.365 118.700 -0.097 0.000 2.120 251 N HA -0.137 5.863 4.740 2.100 0.000 0.188 251 N C 1.400 176.846 175.510 -0.106 0.000 1.024 251 N CA 1.436 54.418 53.050 -0.113 0.000 0.852 251 N CB -0.608 37.821 38.487 -0.096 0.000 1.003 251 N HN 0.484 nan 8.380 nan 0.000 0.424 252 N N 1.127 119.775 118.700 -0.086 0.000 2.120 252 N HA -0.031 5.969 4.740 2.100 0.000 0.188 252 N C 1.947 177.425 175.510 -0.052 0.000 1.024 252 N CA 0.520 53.521 53.050 -0.082 0.000 0.852 252 N CB -0.300 38.150 38.487 -0.061 0.000 1.003 252 N HN 0.296 nan 8.380 nan 0.000 0.424 253 I N 1.411 121.961 120.570 -0.034 0.000 2.179 253 I HA -0.255 5.175 4.170 2.100 0.000 0.242 253 I C 2.001 178.112 176.117 -0.010 0.000 1.088 253 I CA 1.247 62.547 61.300 -0.000 0.000 1.357 253 I CB -0.113 37.902 38.000 0.025 0.000 1.051 253 I HN 0.073 nan 8.210 nan 0.000 0.409 254 K N 0.981 121.338 120.400 -0.073 0.000 2.209 254 K HA -0.191 5.389 4.320 2.100 0.000 0.204 254 K C 1.849 178.425 176.600 -0.040 0.000 1.048 254 K CA 1.310 57.538 56.287 -0.098 0.000 0.940 254 K CB -0.110 32.248 32.500 -0.237 0.000 0.729 254 K HN 0.448 nan 8.250 nan 0.000 0.451 255 K N -0.063 120.312 120.400 -0.042 0.000 2.393 255 K HA 0.149 5.729 4.320 2.100 0.000 0.193 255 K C 0.142 176.807 176.600 0.109 0.000 1.026 255 K CA -0.011 56.272 56.287 -0.008 0.000 1.064 255 K CB 0.462 32.879 32.500 -0.138 0.000 0.833 255 K HN -0.217 nan 8.250 nan 0.000 0.521 256 S N 1.597 117.353 115.700 0.093 0.000 2.568 256 S HA 0.004 5.734 4.470 2.100 0.000 0.282 256 S C 0.724 175.433 174.600 0.181 0.000 1.338 256 S CA -0.265 58.034 58.200 0.164 0.000 1.045 256 S CB 1.381 64.642 63.200 0.103 0.000 0.873 256 S HN 0.276 nan 8.310 nan 0.000 0.516 257 T N 1.379 116.055 114.554 0.202 0.000 2.851 257 T HA 0.107 5.717 4.350 2.100 0.000 0.262 257 T C 0.544 175.302 174.700 0.096 0.000 1.043 257 T CA 0.644 62.823 62.100 0.132 0.000 1.140 257 T CB 0.084 69.015 68.868 0.106 0.000 0.872 257 T HN 0.453 nan 8.240 nan 0.000 0.446 258 V N 0.187 120.158 119.914 0.096 0.000 3.077 258 V HA 0.523 5.903 4.120 2.100 0.000 0.299 258 V C -2.099 174.038 176.094 0.072 0.000 1.276 258 V CA -1.219 61.125 62.300 0.073 0.000 0.993 258 V CB 2.222 34.080 31.823 0.057 0.000 1.076 258 V HN 0.244 nan 8.190 nan 0.000 0.434 259 I N 5.115 125.722 120.570 0.061 0.000 2.433 259 I HA 0.572 6.002 4.170 2.100 0.000 0.292 259 I C -0.601 175.545 176.117 0.047 0.000 1.001 259 I CA -0.959 60.374 61.300 0.055 0.000 1.119 259 I CB 1.943 39.974 38.000 0.052 0.000 1.289 259 I HN 0.448 nan 8.210 nan 0.000 0.438 260 V N 7.726 127.667 119.914 0.045 0.000 2.435 260 V HA 0.554 5.934 4.120 2.100 0.000 0.290 260 V C -0.541 175.575 176.094 0.037 0.000 1.030 260 V CA -0.264 62.062 62.300 0.044 0.000 0.881 260 V CB 1.632 33.485 31.823 0.050 0.000 0.983 260 V HN 0.846 nan 8.190 nan 0.000 0.445 261 K N 3.625 124.046 120.400 0.034 0.000 2.385 261 K HA 0.628 6.208 4.320 2.100 0.000 0.248 261 K C -1.439 175.182 176.600 0.034 0.000 0.955 261 K CA -0.843 55.460 56.287 0.026 0.000 0.816 261 K CB 2.295 34.809 32.500 0.022 0.000 1.250 261 K HN 0.475 nan 8.250 nan 0.000 0.434 262 D N 2.796 123.216 120.400 0.033 0.000 2.392 262 D HA 0.309 6.209 4.640 2.100 0.000 0.228 262 D C -2.377 173.964 176.300 0.069 0.000 1.074 262 D CA -2.266 51.772 54.000 0.064 0.000 0.838 262 D CB 1.239 42.105 40.800 0.110 0.000 1.067 262 D HN 0.262 nan 8.370 nan 0.000 0.511 263 P HA -0.007 nan 4.420 nan 0.000 0.258 263 P C 0.569 177.902 177.300 0.054 0.000 1.172 263 P CA 0.819 63.943 63.100 0.040 0.000 0.762 263 P CB 0.225 31.941 31.700 0.027 0.000 0.764 264 T N -0.561 114.019 114.554 0.043 0.000 7.578 264 T HA -0.330 5.280 4.350 2.100 0.000 0.299 264 T C 0.864 175.613 174.700 0.081 0.000 2.097 264 T CA 1.937 64.064 62.100 0.045 0.000 3.248 264 T CB -2.555 66.333 68.868 0.034 0.000 2.014 264 T HN 0.610 nan 8.240 nan 0.000 1.198 265 H N 0.444 119.483 119.070 -0.050 0.000 2.258 265 H HA 0.719 6.535 4.556 2.100 0.000 0.250 265 H C 0.360 175.607 175.328 -0.134 0.000 0.908 265 H CA 0.807 56.808 56.048 -0.078 0.000 1.096 265 H CB 0.698 30.419 29.762 -0.067 0.000 1.422 265 H HN 0.635 nan 8.280 nan 0.000 0.469 266 I N 0.984 121.393 120.570 -0.269 0.000 2.686 266 I HA 0.610 6.040 4.170 2.100 0.000 0.295 266 I C -1.246 174.785 176.117 -0.143 0.000 1.114 266 I CA -1.016 60.066 61.300 -0.363 0.000 1.038 266 I CB 2.370 40.115 38.000 -0.425 0.000 1.238 266 I HN 0.305 nan 8.210 nan 0.000 0.420 267 A N 6.987 129.745 122.820 -0.104 0.000 2.398 267 A HA 0.848 6.428 4.320 2.100 0.000 0.301 267 A C -1.245 176.356 177.584 0.028 0.000 1.041 267 A CA -0.430 51.596 52.037 -0.018 0.000 0.711 267 A CB 1.362 20.358 19.000 -0.007 0.000 1.240 267 A HN 0.476 nan 8.150 nan 0.000 0.420 268 I N 1.433 122.030 120.570 0.045 0.000 2.418 268 I HA 0.301 5.731 4.170 2.100 0.000 0.287 268 I C -0.626 175.522 176.117 0.052 0.000 1.008 268 I CA -0.452 60.883 61.300 0.059 0.000 1.104 268 I CB 0.985 39.016 38.000 0.052 0.000 1.264 268 I HN 0.580 nan 8.210 nan 0.000 0.438 269 C N 7.345 126.677 119.300 0.054 0.000 2.273 269 C HA 0.587 6.307 4.460 2.100 0.000 0.328 269 C C 0.496 175.536 174.990 0.083 0.000 1.275 269 C CA -0.574 58.483 59.018 0.064 0.000 1.704 269 C CB 0.087 27.858 27.740 0.053 0.000 2.326 269 C HN 0.528 nan 8.230 nan 0.000 0.517 270 L N 3.486 124.771 121.223 0.104 0.000 2.325 270 L HA 0.526 6.125 4.340 2.100 0.000 0.278 270 L C -0.589 176.412 176.870 0.218 0.000 1.023 270 L CA -0.540 54.383 54.840 0.139 0.000 0.811 270 L CB 1.051 43.172 42.059 0.104 0.000 1.249 270 L HN 0.652 nan 8.230 nan 0.000 0.431 271 Y N 3.234 123.595 120.300 0.101 0.000 2.373 271 Y HA 0.488 6.298 4.550 2.101 0.000 0.336 271 Y C -1.596 174.415 175.900 0.184 0.000 0.979 271 Y CA -0.804 57.361 58.100 0.108 0.000 1.080 271 Y CB 1.554 40.051 38.460 0.063 0.000 1.190 271 Y HN 0.515 nan 8.280 nan 0.000 0.446 272 Y N 6.431 126.407 120.300 -0.540 0.000 2.396 272 Y HA 0.510 6.319 4.550 2.098 0.000 0.332 272 Y C -1.754 173.801 175.900 -0.574 0.000 1.034 272 Y CA -0.942 56.890 58.100 -0.446 0.000 1.057 272 Y CB 1.384 39.727 38.460 -0.194 0.000 1.220 272 Y HN 0.638 nan 8.280 nan 0.000 0.440 273 K N 6.896 126.591 120.400 -1.175 0.000 2.565 273 K HA 0.399 5.979 4.320 2.100 0.000 0.249 273 K C -1.952 174.166 176.600 -0.803 0.000 0.958 273 K CA -0.932 54.871 56.287 -0.806 0.000 0.806 273 K CB 1.435 33.640 32.500 -0.491 0.000 1.194 273 K HN 0.747 nan 8.250 nan 0.000 0.434 274 L N 4.432 125.287 121.223 -0.614 0.000 2.559 274 L HA 0.188 5.788 4.340 2.100 0.000 0.274 274 L C 1.099 177.831 176.870 -0.230 0.000 1.205 274 L CA 2.469 57.090 54.840 -0.367 0.000 0.907 274 L CB 0.362 42.342 42.059 -0.131 0.000 1.153 274 L HN 1.003 nan 8.230 nan 0.000 0.490 275 G N 2.595 111.286 108.800 -0.182 0.000 2.258 275 G HA2 -0.306 4.914 3.960 2.100 0.000 0.233 275 G HA3 -0.306 4.914 3.960 2.100 0.000 0.233 275 G C 0.872 175.717 174.900 -0.091 0.000 1.006 275 G CA 0.505 45.540 45.100 -0.108 0.000 0.620 275 G HN 0.681 nan 8.290 nan 0.000 0.511 276 E N 0.225 120.348 120.200 -0.129 0.000 2.256 276 E HA 0.181 5.791 4.350 2.100 0.000 0.198 276 E C 0.870 177.456 176.600 -0.024 0.000 0.908 276 E CA 1.088 57.459 56.400 -0.050 0.000 0.915 276 E CB 0.490 30.184 29.700 -0.010 0.000 0.890 276 E HN 0.576 nan 8.360 nan 0.000 0.484 277 T N 0.135 114.609 114.554 -0.134 0.000 2.842 277 T HA 0.337 5.947 4.350 2.100 0.000 0.308 277 T C -1.980 172.637 174.700 -0.139 0.000 1.041 277 T CA -1.947 60.135 62.100 -0.031 0.000 0.964 277 T CB 1.511 70.373 68.868 -0.010 0.000 0.972 277 T HN -0.093 nan 8.240 nan 0.000 0.460 278 P HA 0.025 nan 4.420 nan 0.000 0.218 278 P C 0.135 177.280 177.300 -0.257 0.000 1.148 278 P CA 0.626 63.590 63.100 -0.228 0.000 0.822 278 P CB 0.308 31.847 31.700 -0.269 0.000 0.784 279 L N -1.271 119.685 121.223 -0.444 0.000 2.333 279 L HA 0.496 6.096 4.340 2.100 0.000 0.263 279 L C -2.630 174.279 176.870 0.066 0.000 1.014 279 L CA -3.122 51.557 54.840 -0.269 0.000 0.820 279 L CB 1.927 43.758 42.059 -0.379 0.000 1.352 279 L HN -0.402 nan 8.230 nan 0.000 0.421 280 P HA 0.029 nan 4.420 nan 0.000 0.265 280 P C -1.075 176.432 177.300 0.346 0.000 1.187 280 P CA -0.028 63.229 63.100 0.261 0.000 0.766 280 P CB 0.482 32.262 31.700 0.133 0.000 0.820 281 L N 4.949 126.374 121.223 0.337 0.000 2.341 281 L HA 0.371 5.971 4.340 2.100 0.000 0.278 281 L C -0.918 176.055 176.870 0.172 0.000 1.005 281 L CA -0.617 54.395 54.840 0.286 0.000 0.818 281 L CB 1.871 44.096 42.059 0.277 0.000 1.259 281 L HN 0.026 nan 8.230 nan 0.000 0.418 282 V N 6.876 126.842 119.914 0.087 0.000 2.405 282 V HA 0.115 5.495 4.120 2.100 0.000 0.264 282 V C 1.268 177.380 176.094 0.031 0.000 1.048 282 V CA 0.330 62.659 62.300 0.048 0.000 0.966 282 V CB 0.666 32.491 31.823 0.003 0.000 1.015 282 V HN 0.834 nan 8.190 nan 0.000 0.477 283 I N 1.225 121.821 120.570 0.043 0.000 3.854 283 I HA 0.540 5.970 4.170 2.100 0.000 0.312 283 I C 0.545 176.657 176.117 -0.009 0.000 1.273 283 I CA 0.373 61.674 61.300 0.002 0.000 1.298 283 I CB 0.588 38.574 38.000 -0.024 0.000 1.071 283 I HN 0.570 nan 8.210 nan 0.000 0.428 284 E N 1.182 121.389 120.200 0.012 0.000 2.380 284 E HA 0.500 6.110 4.350 2.100 0.000 0.281 284 E C -0.990 175.633 176.600 0.038 0.000 0.999 284 E CA -0.359 56.048 56.400 0.013 0.000 0.800 284 E CB 1.787 31.492 29.700 0.008 0.000 1.228 284 E HN 0.335 nan 8.360 nan 0.000 0.436 285 T N -0.223 114.363 114.554 0.053 0.000 2.883 285 T HA 0.954 6.564 4.350 2.100 0.000 0.301 285 T C -0.185 174.591 174.700 0.128 0.000 1.158 285 T CA -0.452 61.718 62.100 0.117 0.000 1.007 285 T CB 1.771 70.734 68.868 0.159 0.000 1.186 285 T HN 0.775 nan 8.240 nan 0.000 0.499 286 G N 0.392 109.274 108.800 0.137 0.000 2.667 286 G HA2 0.588 5.808 3.960 2.100 0.000 0.294 286 G HA3 0.588 5.808 3.960 2.100 0.000 0.294 286 G C -2.013 172.789 174.900 -0.163 0.000 1.467 286 G CA -0.944 44.185 45.100 0.048 0.000 0.852 286 G HN 0.822 nan 8.290 nan 0.000 0.521 287 K N 0.592 120.867 120.400 -0.209 0.000 2.385 287 K HA 0.569 6.149 4.320 2.100 0.000 0.248 287 K C -0.031 176.456 176.600 -0.187 0.000 0.955 287 K CA -0.427 55.622 56.287 -0.397 0.000 0.816 287 K CB 1.631 33.797 32.500 -0.557 0.000 1.250 287 K HN 0.626 nan 8.250 nan 0.000 0.434 288 D N 0.348 120.649 120.400 -0.166 0.000 3.528 288 D HA -0.329 5.571 4.640 2.100 0.000 0.163 288 D C 0.958 177.240 176.300 -0.030 0.000 1.069 288 D CA 1.676 55.653 54.000 -0.039 0.000 1.082 288 D CB -1.207 39.586 40.800 -0.013 0.000 0.538 288 D HN 0.619 nan 8.370 nan 0.000 0.579 289 A N 0.713 123.525 122.820 -0.013 0.000 1.940 289 A HA -0.221 5.359 4.320 2.100 0.000 0.219 289 A C 2.082 179.660 177.584 -0.010 0.000 1.176 289 A CA 2.932 54.965 52.037 -0.006 0.000 0.631 289 A CB -0.484 18.516 19.000 -0.000 0.000 0.814 289 A HN 0.480 nan 8.150 nan 0.000 0.446 290 K N -0.417 119.974 120.400 -0.016 0.000 2.148 290 K HA -0.014 5.566 4.320 2.100 0.000 0.204 290 K C 2.134 178.724 176.600 -0.018 0.000 1.050 290 K CA 1.022 57.303 56.287 -0.009 0.000 0.942 290 K CB -0.303 32.197 32.500 -0.001 0.000 0.724 290 K HN 0.367 nan 8.250 nan 0.000 0.446 291 A N 1.516 124.308 122.820 -0.048 0.000 1.877 291 A HA -0.148 5.432 4.320 2.100 0.000 0.216 291 A C 2.090 179.661 177.584 -0.023 0.000 1.186 291 A CA 1.355 53.358 52.037 -0.056 0.000 0.620 291 A CB -0.697 18.233 19.000 -0.116 0.000 0.822 291 A HN 0.314 nan 8.150 nan 0.000 0.443 292 L N -1.100 120.113 121.223 -0.015 0.000 2.042 292 L HA -0.274 5.326 4.340 2.100 0.000 0.210 292 L C 2.882 179.755 176.870 0.006 0.000 1.076 292 L CA 1.858 56.698 54.840 -0.001 0.000 0.749 292 L CB -0.479 41.581 42.059 0.002 0.000 0.893 292 L HN 0.488 nan 8.230 nan 0.000 0.432 293 Q N 0.500 120.304 119.800 0.006 0.000 2.084 293 Q HA -0.170 5.430 4.340 2.100 0.000 0.202 293 Q C 2.086 178.101 176.000 0.025 0.000 0.978 293 Q CA 1.705 57.517 55.803 0.015 0.000 0.844 293 Q CB -0.188 28.559 28.738 0.014 0.000 0.898 293 Q HN 0.460 nan 8.270 nan 0.000 0.426 294 I N -0.306 120.276 120.570 0.020 0.000 2.163 294 I HA -0.290 5.140 4.170 2.100 0.000 0.243 294 I C 2.026 178.164 176.117 0.035 0.000 1.085 294 I CA 1.195 62.512 61.300 0.028 0.000 1.347 294 I CB -0.270 37.742 38.000 0.021 0.000 1.044 294 I HN 0.236 nan 8.210 nan 0.000 0.408 295 I N 0.487 121.071 120.570 0.024 0.000 2.226 295 I HA -0.280 5.150 4.170 2.100 0.000 0.245 295 I C 2.424 178.557 176.117 0.027 0.000 1.100 295 I CA 1.478 62.793 61.300 0.025 0.000 1.374 295 I CB -0.329 37.681 38.000 0.016 0.000 1.057 295 I HN 0.129 nan 8.210 nan 0.000 0.413 296 K N 0.555 120.969 120.400 0.022 0.000 2.097 296 K HA -0.099 5.481 4.320 2.100 0.000 0.205 296 K C 2.107 178.722 176.600 0.025 0.000 1.050 296 K CA 1.173 57.469 56.287 0.015 0.000 0.938 296 K CB -0.161 32.344 32.500 0.008 0.000 0.718 296 K HN 0.247 nan 8.250 nan 0.000 0.442 297 L N 0.549 121.808 121.223 0.061 0.000 2.046 297 L HA -0.187 5.413 4.340 2.100 0.000 0.208 297 L C 2.558 179.530 176.870 0.170 0.000 1.077 297 L CA 1.144 56.064 54.840 0.134 0.000 0.747 297 L CB -0.493 41.663 42.059 0.161 0.000 0.896 297 L HN 0.210 nan 8.230 nan 0.000 0.432 298 A N -0.232 122.656 122.820 0.113 0.000 1.902 298 A HA -0.239 5.341 4.320 2.100 0.000 0.217 298 A C 2.159 179.791 177.584 0.079 0.000 1.181 298 A CA 1.780 53.882 52.037 0.107 0.000 0.623 298 A CB -0.462 18.581 19.000 0.072 0.000 0.818 298 A HN 0.461 nan 8.150 nan 0.000 0.443 299 E N -0.843 119.380 120.200 0.038 0.000 2.077 299 E HA -0.188 5.422 4.350 2.100 0.000 0.193 299 E C 1.943 178.521 176.600 -0.037 0.000 0.989 299 E CA 1.188 57.592 56.400 0.006 0.000 0.800 299 E CB -0.273 29.424 29.700 -0.005 0.000 0.746 299 E HN 0.478 nan 8.360 nan 0.000 0.452 300 L N -0.024 121.144 121.223 -0.092 0.000 2.079 300 L HA -0.186 5.414 4.340 2.100 0.000 0.210 300 L C 1.399 178.036 176.870 -0.388 0.000 1.081 300 L CA 1.779 56.456 54.840 -0.271 0.000 0.752 300 L CB -0.251 41.567 42.059 -0.401 0.000 0.896 300 L HN 0.143 nan 8.230 nan 0.000 0.433 301 Y N -1.044 119.262 120.300 0.010 0.000 2.485 301 Y HA 0.180 4.730 4.550 0.001 0.000 0.260 301 Y C 0.716 176.625 175.900 0.015 0.000 1.173 301 Y CA -0.037 58.070 58.100 0.012 0.000 1.252 301 Y CB 0.042 38.509 38.460 0.011 0.000 1.123 301 Y HN 0.200 nan 8.280 nan 0.000 0.524 302 D N 0.673 121.128 120.400 0.092 0.000 2.723 302 D HA -0.183 5.717 4.640 2.100 0.000 0.236 302 D C -0.742 175.608 176.300 0.083 0.000 1.138 302 D CA 0.326 54.367 54.000 0.068 0.000 0.676 302 D CB -0.920 39.911 40.800 0.051 0.000 1.069 302 D HN 0.040 nan 8.370 nan 0.000 0.430 303 I N 0.476 121.104 120.570 0.097 0.000 2.474 303 I HA 0.287 5.717 4.170 2.100 0.000 0.287 303 I C -1.534 174.623 176.117 0.065 0.000 1.048 303 I CA -2.174 59.177 61.300 0.085 0.000 1.383 303 I CB 0.188 38.244 38.000 0.093 0.000 1.412 303 I HN -0.045 nan 8.210 nan 0.000 0.531 304 P HA 0.133 nan 4.420 nan 0.000 0.267 304 P C -0.669 176.660 177.300 0.048 0.000 1.205 304 P CA 0.060 63.190 63.100 0.049 0.000 0.765 304 P CB 0.554 32.282 31.700 0.046 0.000 0.828 305 V N 5.581 125.520 119.914 0.041 0.000 2.531 305 V HA 0.437 5.817 4.120 2.100 0.000 0.301 305 V C 0.131 176.245 176.094 0.034 0.000 1.034 305 V CA -0.459 61.864 62.300 0.038 0.000 0.865 305 V CB 1.786 33.630 31.823 0.035 0.000 0.995 305 V HN 0.396 nan 8.190 nan 0.000 0.424 306 I N 3.331 123.922 120.570 0.035 0.000 2.465 306 I HA 0.413 5.843 4.170 2.100 0.000 0.291 306 I C 0.093 176.230 176.117 0.034 0.000 1.014 306 I CA -0.493 60.827 61.300 0.033 0.000 1.093 306 I CB 2.112 40.132 38.000 0.035 0.000 1.267 306 I HN 0.669 nan 8.210 nan 0.000 0.431 307 E N 6.197 126.415 120.200 0.030 0.000 2.180 307 E HA 0.096 5.706 4.350 2.100 0.000 0.283 307 E C -1.235 175.386 176.600 0.035 0.000 1.061 307 E CA -0.050 56.369 56.400 0.031 0.000 0.861 307 E CB 0.726 30.442 29.700 0.026 0.000 1.056 307 E HN 0.444 nan 8.360 nan 0.000 0.407 308 D N 5.473 125.898 120.400 0.042 0.000 2.337 308 D HA 0.120 6.020 4.640 2.100 0.000 0.238 308 D C 0.358 176.692 176.300 0.057 0.000 1.331 308 D CA -0.436 53.593 54.000 0.048 0.000 0.967 308 D CB 0.548 41.380 40.800 0.054 0.000 1.382 308 D HN 0.439 nan 8.370 nan 0.000 0.549 309 I N 3.706 124.307 120.570 0.053 0.000 2.179 309 I HA -0.046 5.384 4.170 2.100 0.000 0.242 309 I C -0.845 175.316 176.117 0.074 0.000 1.088 309 I CA 0.956 62.292 61.300 0.061 0.000 1.357 309 I CB -0.771 37.259 38.000 0.050 0.000 1.051 309 I HN 0.362 nan 8.210 nan 0.000 0.409 310 P HA -0.145 nan 4.420 nan 0.000 0.217 310 P C 1.923 179.292 177.300 0.115 0.000 1.150 310 P CA 1.016 64.165 63.100 0.081 0.000 0.832 310 P CB 0.057 31.794 31.700 0.061 0.000 0.787 311 L N -0.173 121.120 121.223 0.116 0.000 2.027 311 L HA -0.042 5.558 4.340 2.100 0.000 0.206 311 L C 2.244 179.203 176.870 0.148 0.000 1.074 311 L CA 1.966 56.904 54.840 0.164 0.000 0.745 311 L CB -1.564 40.580 42.059 0.141 0.000 0.898 311 L HN -0.125 nan 8.230 nan 0.000 0.433 312 A N -0.393 122.489 122.820 0.104 0.000 1.902 312 A HA -0.218 5.361 4.320 2.100 0.000 0.217 312 A C 2.420 180.073 177.584 0.114 0.000 1.181 312 A CA 1.818 53.907 52.037 0.086 0.000 0.623 312 A CB -0.540 18.494 19.000 0.056 0.000 0.818 312 A HN 0.499 nan 8.150 nan 0.000 0.443 313 R N -0.891 119.683 120.500 0.122 0.000 2.081 313 R HA -0.085 5.515 4.340 2.100 0.000 0.235 313 R C 2.635 179.050 176.300 0.191 0.000 1.131 313 R CA 1.447 57.636 56.100 0.149 0.000 0.960 313 R CB -0.430 29.950 30.300 0.134 0.000 0.856 313 R HN 0.540 nan 8.270 nan 0.000 0.436 314 S N 0.812 116.633 115.700 0.202 0.000 2.368 314 S HA -0.032 5.698 4.470 2.100 0.000 0.224 314 S C 1.969 176.718 174.600 0.248 0.000 1.029 314 S CA 0.803 59.168 58.200 0.274 0.000 0.988 314 S CB -0.083 63.330 63.200 0.355 0.000 0.838 314 S HN 0.184 nan 8.310 nan 0.000 0.462 315 L N -0.171 121.106 121.223 0.090 0.000 2.046 315 L HA -0.111 5.489 4.340 2.100 0.000 0.208 315 L C 2.330 179.178 176.870 -0.037 0.000 1.077 315 L CA 1.873 56.583 54.840 -0.217 0.000 0.747 315 L CB -0.636 41.296 42.059 -0.212 0.000 0.896 315 L HN 0.440 nan 8.230 nan 0.000 0.432 316 Y N 0.841 121.125 120.300 -0.026 0.000 2.165 316 Y HA -0.349 5.460 4.550 2.098 0.000 0.286 316 Y C 2.762 178.690 175.900 0.047 0.000 1.155 316 Y CA 2.050 60.152 58.100 0.003 0.000 1.164 316 Y CB 0.020 38.474 38.460 -0.010 0.000 0.978 316 Y HN 0.036 nan 8.280 nan 0.000 0.513 317 K N -0.340 120.130 120.400 0.117 0.000 2.148 317 K HA -0.145 5.435 4.320 2.100 0.000 0.204 317 K C 1.358 177.959 176.600 0.002 0.000 1.050 317 K CA 1.755 58.082 56.287 0.068 0.000 0.942 317 K CB -0.039 32.538 32.500 0.128 0.000 0.724 317 K HN 0.351 nan 8.250 nan 0.000 0.446 318 N N -0.412 118.281 118.700 -0.011 0.000 2.397 318 N HA 0.064 6.064 4.740 2.100 0.000 0.190 318 N C -0.411 174.982 175.510 -0.194 0.000 1.099 318 N CA 0.227 53.247 53.050 -0.050 0.000 0.876 318 N CB 1.028 39.605 38.487 0.149 0.000 1.143 318 N HN 0.056 nan 8.380 nan 0.000 0.468 319 I N 2.794 123.236 120.570 -0.213 0.000 2.390 319 I HA 0.220 5.650 4.170 2.100 0.000 0.283 319 I C -0.093 175.955 176.117 -0.114 0.000 1.016 319 I CA -0.610 60.561 61.300 -0.214 0.000 1.151 319 I CB 0.435 38.281 38.000 -0.256 0.000 1.293 319 I HN -0.069 nan 8.210 nan 0.000 0.458 320 H N 3.989 122.987 119.070 -0.121 0.000 2.607 320 H HA 0.183 5.999 4.556 2.100 0.000 0.367 320 H C 0.382 175.648 175.328 -0.104 0.000 1.181 320 H CA -0.415 55.553 56.048 -0.134 0.000 1.402 320 H CB 0.909 30.604 29.762 -0.112 0.000 1.474 320 H HN 0.367 nan 8.280 nan 0.000 0.596 321 K N 0.483 120.907 120.400 0.039 0.000 2.504 321 K HA 0.029 5.609 4.320 2.100 0.000 0.278 321 K C 0.741 177.335 176.600 -0.011 0.000 1.025 321 K CA 1.149 57.434 56.287 -0.003 0.000 1.093 321 K CB -0.257 32.227 32.500 -0.026 0.000 0.873 321 K HN 0.934 nan 8.250 nan 0.000 0.483 322 G N 2.697 111.475 108.800 -0.036 0.000 2.176 322 G HA2 -0.243 4.977 3.960 2.100 0.000 0.232 322 G HA3 -0.243 4.977 3.960 2.100 0.000 0.232 322 G C -0.279 174.543 174.900 -0.130 0.000 0.986 322 G CA -0.019 45.036 45.100 -0.076 0.000 0.643 322 G HN 0.621 nan 8.290 nan 0.000 0.522 323 Q N -0.562 119.182 119.800 -0.093 0.000 2.266 323 Q HA 0.607 6.207 4.340 2.100 0.000 0.261 323 Q C -0.444 175.512 176.000 -0.073 0.000 0.985 323 Q CA -0.933 54.801 55.803 -0.114 0.000 0.873 323 Q CB 1.496 30.204 28.738 -0.050 0.000 1.306 323 Q HN 0.403 nan 8.270 nan 0.000 0.447 324 Y N 1.324 121.655 120.300 0.052 0.000 2.480 324 Y HA 0.061 5.870 4.550 2.100 0.000 0.338 324 Y C 1.095 177.047 175.900 0.086 0.000 1.220 324 Y CA -0.816 57.334 58.100 0.083 0.000 1.430 324 Y CB 0.413 38.936 38.460 0.105 0.000 1.311 324 Y HN 0.509 nan 8.280 nan 0.000 0.575 325 I N 0.218 120.974 120.570 0.310 0.000 2.993 325 I HA 0.196 5.625 4.170 2.100 0.000 0.286 325 I C 0.343 176.689 176.117 0.382 0.000 1.215 325 I CA -0.505 60.941 61.300 0.243 0.000 1.393 325 I CB 0.593 38.738 38.000 0.242 0.000 1.371 325 I HN 0.560 nan 8.210 nan 0.000 0.602 326 T N 0.354 115.092 114.554 0.305 0.000 2.937 326 T HA 0.322 5.931 4.350 2.100 0.000 0.283 326 T C 0.877 175.310 174.700 -0.444 0.000 1.012 326 T CA -0.144 62.014 62.100 0.096 0.000 0.997 326 T CB 1.534 70.461 68.868 0.097 0.000 1.136 326 T HN 0.827 nan 8.240 nan 0.000 0.551 327 E N 0.498 120.177 120.200 -0.870 0.000 2.097 327 E HA -0.261 5.349 4.350 2.100 0.000 0.196 327 E C 0.967 177.036 176.600 -0.885 0.000 1.000 327 E CA 1.656 57.154 56.400 -1.503 0.000 0.804 327 E CB -0.507 28.797 29.700 -0.661 0.000 0.740 327 E HN 0.584 nan 8.360 nan 0.000 0.454 328 D N -0.098 119.971 120.400 -0.553 0.000 2.309 328 D HA -0.092 5.808 4.640 2.100 0.000 0.212 328 D C 1.049 177.011 176.300 -0.563 0.000 0.968 328 D CA 0.787 54.470 54.000 -0.528 0.000 0.882 328 D CB -0.130 40.294 40.800 -0.628 0.000 0.918 328 D HN 0.320 nan 8.370 nan 0.000 0.503 329 F N -1.212 118.630 119.950 -0.180 0.000 2.749 329 F HA 0.226 6.014 4.527 2.102 0.000 0.300 329 F C 1.810 177.680 175.800 0.116 0.000 1.103 329 F CA -0.291 57.698 58.000 -0.018 0.000 1.342 329 F CB -0.198 38.819 39.000 0.028 0.000 1.098 329 F HN -0.097 nan 8.300 nan 0.000 0.586 330 F N 0.926 120.947 119.950 0.119 0.000 2.069 330 F HA -0.230 5.557 4.527 2.099 0.000 0.298 330 F C 2.406 178.219 175.800 0.021 0.000 1.113 330 F CA 0.692 58.725 58.000 0.056 0.000 1.214 330 F CB -0.168 38.843 39.000 0.018 0.000 0.978 330 F HN -0.057 nan 8.300 nan 0.000 0.474 331 E N 0.366 120.690 120.200 0.208 0.000 2.028 331 E HA -0.143 5.467 4.350 2.100 0.000 0.191 331 E C -0.368 176.280 176.600 0.080 0.000 0.988 331 E CA 1.165 57.627 56.400 0.102 0.000 0.799 331 E CB -1.979 27.757 29.700 0.060 0.000 0.755 331 E HN 0.334 nan 8.360 nan 0.000 0.447 332 P HA -0.077 nan 4.420 nan 0.000 0.217 332 P C 1.814 179.172 177.300 0.097 0.000 1.150 332 P CA 0.976 64.129 63.100 0.088 0.000 0.832 332 P CB -0.012 31.753 31.700 0.108 0.000 0.787 333 V N 0.609 120.604 119.914 0.135 0.000 2.453 333 V HA -0.160 5.220 4.120 2.100 0.000 0.247 333 V C 2.808 178.914 176.094 0.020 0.000 1.048 333 V CA 1.853 64.210 62.300 0.096 0.000 1.049 333 V CB -1.689 30.215 31.823 0.134 0.000 0.672 333 V HN 0.085 nan 8.190 nan 0.000 0.457 334 A N -0.565 122.256 122.820 0.001 0.000 1.908 334 A HA -0.317 5.263 4.320 2.100 0.000 0.218 334 A C 2.145 179.702 177.584 -0.045 0.000 1.181 334 A CA 2.130 54.124 52.037 -0.071 0.000 0.627 334 A CB -0.544 18.415 19.000 -0.069 0.000 0.818 334 A HN 0.501 nan 8.150 nan 0.000 0.445 335 Q N -1.092 118.704 119.800 -0.007 0.000 2.124 335 Q HA -0.086 5.513 4.340 2.100 0.000 0.202 335 Q C 1.955 177.957 176.000 0.003 0.000 0.977 335 Q CA 1.240 57.043 55.803 -0.001 0.000 0.850 335 Q CB -0.478 28.268 28.738 0.013 0.000 0.901 335 Q HN 0.562 nan 8.270 nan 0.000 0.429 336 L N -0.569 120.662 121.223 0.013 0.000 2.027 336 L HA -0.132 5.468 4.340 2.100 0.000 0.206 336 L C 1.659 178.534 176.870 0.007 0.000 1.074 336 L CA 1.313 56.164 54.840 0.019 0.000 0.745 336 L CB -0.507 41.573 42.059 0.035 0.000 0.898 336 L HN 0.207 nan 8.230 nan 0.000 0.433 337 I N -0.631 119.930 120.570 -0.016 0.000 2.286 337 I HA -0.256 5.174 4.170 2.100 0.000 0.248 337 I C 2.621 178.724 176.117 -0.023 0.000 1.115 337 I CA 1.263 62.546 61.300 -0.029 0.000 1.392 337 I CB -0.653 37.286 38.000 -0.101 0.000 1.065 337 I HN 0.197 nan 8.210 nan 0.000 0.418 338 R N 0.034 120.515 120.500 -0.032 0.000 2.073 338 R HA -0.117 5.483 4.340 2.100 0.000 0.234 338 R C 2.352 178.650 176.300 -0.003 0.000 1.134 338 R CA 1.527 57.615 56.100 -0.020 0.000 0.952 338 R CB -0.484 29.802 30.300 -0.024 0.000 0.850 338 R HN 0.305 nan 8.270 nan 0.000 0.433 339 I N 0.487 121.058 120.570 0.002 0.000 2.226 339 I HA -0.267 5.163 4.170 2.100 0.000 0.245 339 I C 2.601 178.727 176.117 0.015 0.000 1.100 339 I CA 1.289 62.595 61.300 0.010 0.000 1.374 339 I CB -0.386 37.623 38.000 0.014 0.000 1.057 339 I HN 0.201 nan 8.210 nan 0.000 0.413 340 A N 0.650 123.481 122.820 0.018 0.000 1.902 340 A HA -0.071 5.509 4.320 2.100 0.000 0.217 340 A C 1.352 178.952 177.584 0.027 0.000 1.181 340 A CA 1.084 53.137 52.037 0.026 0.000 0.623 340 A CB -0.542 18.478 19.000 0.033 0.000 0.818 340 A HN 0.194 nan 8.150 nan 0.000 0.443 341 I N 0.000 120.583 120.570 0.021 0.000 2.984 341 I HA 0.000 5.430 4.170 2.100 0.000 0.288 341 I CA 0.000 61.314 61.300 0.023 0.000 1.566 341 I CB 0.000 38.012 38.000 0.020 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494