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 3mqi_1_A DATA FIRST_RESID 259 DATA SEQUENCE HATPCIKAIS PSEGWTTGGA TVIIIGDNFF DGLQVIFGTM LVWSELITPH DATA SEQUENCE AIRVQTPPRH IPGVVEVTLS YKSKQFCKGT PGRFIYTALN 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 259 H HA 0.000 nan 4.556 nan 0.000 0.296 259 H C 0.000 175.324 175.328 -0.007 0.000 0.993 259 H CA 0.000 56.050 56.048 0.004 0.000 1.023 259 H CB 0.000 29.773 29.762 0.018 0.000 1.292 260 A N 1.522 124.332 122.820 -0.016 0.000 2.507 260 A HA 0.259 4.578 4.320 -0.001 0.000 0.270 260 A C 0.086 177.740 177.584 0.117 0.000 1.318 260 A CA 0.015 52.063 52.037 0.019 0.000 0.924 260 A CB -0.249 18.708 19.000 -0.072 0.000 1.061 260 A HN 0.360 nan 8.150 nan 0.000 0.516 261 T N 3.206 117.886 114.554 0.209 0.000 2.817 261 T HA 0.384 4.734 4.350 -0.001 0.000 0.293 261 T C -2.634 172.007 174.700 -0.099 0.000 0.964 261 T CA -0.819 61.304 62.100 0.038 0.000 1.085 261 T CB 0.929 69.837 68.868 0.067 0.000 0.921 261 T HN 0.117 nan 8.240 nan 0.000 0.502 262 P HA 0.158 nan 4.420 nan 0.000 0.265 262 P C -0.730 176.539 177.300 -0.052 0.000 1.187 262 P CA -0.267 62.726 63.100 -0.178 0.000 0.766 262 P CB 0.359 31.778 31.700 -0.468 0.000 0.820 263 C N 4.575 123.949 119.300 0.123 0.000 2.931 263 C HA 0.473 4.933 4.460 -0.001 0.000 0.370 263 C C -0.800 174.292 174.990 0.171 0.000 1.071 263 C CA -0.557 58.516 59.018 0.091 0.000 1.266 263 C CB -0.009 27.741 27.740 0.017 0.000 1.691 263 C HN 0.460 nan 8.230 nan 0.000 0.511 264 I N 5.972 126.626 120.570 0.140 0.000 2.331 264 I HA 0.280 4.449 4.170 -0.001 0.000 0.292 264 I C 1.079 177.237 176.117 0.069 0.000 0.998 264 I CA -0.058 61.332 61.300 0.151 0.000 1.267 264 I CB 1.439 39.499 38.000 0.100 0.000 1.386 264 I HN 0.735 nan 8.210 nan 0.000 0.476 265 K N 5.033 125.464 120.400 0.052 0.000 2.099 265 K HA 0.283 4.602 4.320 -0.001 0.000 0.203 265 K C 0.386 176.998 176.600 0.020 0.000 1.047 265 K CA 0.707 57.003 56.287 0.016 0.000 0.963 265 K CB 0.451 32.943 32.500 -0.013 0.000 0.759 265 K HN 0.784 nan 8.250 nan 0.000 0.451 266 A N 0.502 123.344 122.820 0.036 0.000 2.566 266 A HA 0.509 4.829 4.320 -0.001 0.000 0.290 266 A C -1.513 176.099 177.584 0.047 0.000 1.071 266 A CA -0.882 51.173 52.037 0.029 0.000 0.658 266 A CB 0.764 19.774 19.000 0.016 0.000 1.285 266 A HN 0.278 nan 8.150 nan 0.000 0.427 267 I N -2.182 118.414 120.570 0.044 0.000 2.730 267 I HA 0.903 5.073 4.170 -0.001 0.000 0.298 267 I C -0.625 175.537 176.117 0.074 0.000 1.089 267 I CA -0.645 60.694 61.300 0.066 0.000 1.041 267 I CB 2.276 40.316 38.000 0.068 0.000 1.235 267 I HN 0.575 nan 8.210 nan 0.000 0.423 268 S N 4.959 120.711 115.700 0.087 0.000 2.572 268 S HA 0.642 5.111 4.470 -0.001 0.000 0.274 268 S C -2.799 171.865 174.600 0.106 0.000 1.150 268 S CA -1.025 57.224 58.200 0.081 0.000 0.944 268 S CB 1.960 65.188 63.200 0.047 0.000 1.071 268 S HN 0.658 nan 8.310 nan 0.000 0.479 269 P HA 0.237 nan 4.420 nan 0.000 0.274 269 P C 0.027 177.437 177.300 0.183 0.000 1.246 269 P CA -0.369 62.793 63.100 0.103 0.000 0.795 269 P CB 0.725 32.467 31.700 0.071 0.000 1.006 270 S N -1.762 113.938 115.700 0.001 0.000 2.568 270 S HA 0.241 4.710 4.470 -0.001 0.000 0.232 270 S C 0.236 174.457 174.600 -0.631 0.000 0.975 270 S CA -0.286 57.866 58.200 -0.079 0.000 0.949 270 S CB -0.107 63.053 63.200 -0.066 0.000 0.829 270 S HN 0.453 nan 8.310 nan 0.000 0.479 271 E N -0.321 119.410 120.200 -0.780 0.000 2.383 271 E HA 0.676 5.026 4.350 -0.001 0.000 0.275 271 E C -0.828 175.254 176.600 -0.863 0.000 0.918 271 E CA -1.003 54.801 56.400 -0.994 0.000 0.764 271 E CB 2.264 31.633 29.700 -0.552 0.000 1.252 271 E HN 0.375 nan 8.360 nan 0.000 0.449 272 G N 0.866 109.182 108.800 -0.807 0.000 2.579 272 G HA2 0.357 4.316 3.960 -0.001 0.000 0.292 272 G HA3 0.357 4.316 3.960 -0.001 0.000 0.292 272 G C -1.816 172.917 174.900 -0.279 0.000 1.484 272 G CA -0.963 43.927 45.100 -0.350 0.000 0.813 272 G HN 0.354 nan 8.290 nan 0.000 0.515 273 W N 0.404 121.772 121.300 0.114 0.000 2.126 273 W HA 0.352 5.012 4.660 -0.001 0.000 0.346 273 W C 2.092 178.784 176.519 0.288 0.000 1.279 273 W CA 0.332 57.767 57.345 0.151 0.000 1.259 273 W CB 0.847 30.365 29.460 0.097 0.000 1.133 273 W HN 0.705 nan 8.180 nan 0.000 0.592 274 T N -3.467 111.406 114.554 0.533 0.000 2.929 274 T HA -0.224 4.126 4.350 -0.001 0.000 0.271 274 T C 1.462 176.308 174.700 0.243 0.000 1.085 274 T CA 1.643 63.956 62.100 0.354 0.000 1.125 274 T CB -0.860 68.121 68.868 0.189 0.000 0.874 274 T HN 0.581 nan 8.240 nan 0.000 0.494 275 T N -0.976 113.735 114.554 0.262 0.000 3.007 275 T HA 0.375 4.724 4.350 -0.001 0.000 0.270 275 T C 1.565 176.362 174.700 0.161 0.000 1.107 275 T CA 0.244 62.442 62.100 0.163 0.000 1.118 275 T CB -1.125 67.814 68.868 0.117 0.000 0.889 275 T HN 1.083 nan 8.240 nan 0.000 0.506 276 G N 0.609 109.555 108.800 0.243 0.000 2.752 276 G HA2 0.239 4.199 3.960 -0.001 0.000 0.234 276 G HA3 0.239 4.199 3.960 -0.001 0.000 0.234 276 G C 0.778 175.739 174.900 0.102 0.000 1.367 276 G CA 0.091 45.300 45.100 0.182 0.000 0.879 276 G HN 1.635 nan 8.290 nan 0.000 0.563 277 G N -2.165 106.652 108.800 0.028 0.000 2.195 277 G HA2 0.245 4.205 3.960 -0.001 0.000 0.246 277 G HA3 0.245 4.205 3.960 -0.001 0.000 0.246 277 G C 1.050 175.959 174.900 0.015 0.000 0.984 277 G CA 1.276 46.381 45.100 0.009 0.000 0.633 277 G HN 2.612 nan 8.290 nan 0.000 0.525 278 A N 0.390 123.228 122.820 0.031 0.000 2.407 278 A HA 0.649 4.968 4.320 -0.001 0.000 0.248 278 A C 0.727 178.317 177.584 0.009 0.000 1.082 278 A CA 1.083 53.149 52.037 0.048 0.000 0.785 278 A CB 0.342 19.400 19.000 0.097 0.000 1.020 278 A HN 0.748 nan 8.150 nan 0.000 0.489 279 T N 1.914 116.492 114.554 0.039 0.000 2.794 279 T HA 0.435 4.785 4.350 -0.001 0.000 0.296 279 T C -0.157 174.572 174.700 0.047 0.000 0.949 279 T CA -0.008 62.118 62.100 0.045 0.000 1.101 279 T CB 0.482 69.391 68.868 0.069 0.000 0.905 279 T HN 0.406 nan 8.240 nan 0.000 0.516 280 V N 5.288 125.220 119.914 0.031 0.000 2.495 280 V HA 0.443 4.563 4.120 -0.001 0.000 0.298 280 V C -0.289 175.843 176.094 0.063 0.000 1.031 280 V CA -0.968 61.373 62.300 0.068 0.000 0.871 280 V CB 1.767 33.645 31.823 0.092 0.000 0.988 280 V HN 0.715 nan 8.190 nan 0.000 0.432 281 I N 5.804 126.417 120.570 0.071 0.000 2.339 281 I HA 0.475 4.645 4.170 -0.001 0.000 0.290 281 I C -0.184 175.977 176.117 0.073 0.000 0.994 281 I CA -0.305 61.031 61.300 0.061 0.000 1.191 281 I CB 1.468 39.504 38.000 0.059 0.000 1.343 281 I HN 0.437 nan 8.210 nan 0.000 0.458 282 I N 7.377 127.990 120.570 0.071 0.000 2.339 282 I HA 0.431 4.601 4.170 -0.001 0.000 0.290 282 I C 0.125 176.375 176.117 0.222 0.000 0.994 282 I CA -0.568 60.792 61.300 0.100 0.000 1.191 282 I CB 1.471 39.483 38.000 0.020 0.000 1.343 282 I HN 0.468 nan 8.210 nan 0.000 0.458 283 I N 2.778 123.472 120.570 0.206 0.000 2.693 283 I HA 1.062 5.231 4.170 -0.001 0.000 0.303 283 I C 0.142 176.322 176.117 0.106 0.000 1.025 283 I CA -0.279 61.130 61.300 0.183 0.000 1.086 283 I CB 2.100 40.141 38.000 0.067 0.000 1.268 283 I HN 0.672 nan 8.210 nan 0.000 0.440 284 G N 3.265 111.925 108.800 -0.234 0.000 2.392 284 G HA2 0.224 4.183 3.960 -0.001 0.000 0.260 284 G HA3 0.224 4.183 3.960 -0.001 0.000 0.260 284 G C -2.154 172.317 174.900 -0.715 0.000 1.226 284 G CA -0.549 44.328 45.100 -0.372 0.000 0.913 284 G HN 0.622 nan 8.290 nan 0.000 0.483 285 D N 0.880 120.929 120.400 -0.585 0.000 2.342 285 D HA 0.488 5.128 4.640 -0.001 0.000 0.243 285 D C -0.032 176.030 176.300 -0.397 0.000 1.019 285 D CA -0.319 53.442 54.000 -0.398 0.000 0.864 285 D CB 1.473 42.185 40.800 -0.146 0.000 1.315 285 D HN 0.426 nan 8.370 nan 0.000 0.468 286 N N 0.385 118.908 118.700 -0.295 0.000 2.776 286 N HA -0.181 4.558 4.740 -0.001 0.000 0.250 286 N C -0.445 175.112 175.510 0.077 0.000 1.112 286 N CA 0.505 53.499 53.050 -0.093 0.000 0.733 286 N CB -1.397 37.073 38.487 -0.028 0.000 1.097 286 N HN 0.271 nan 8.380 nan 0.000 0.558 287 F N 1.102 120.935 119.950 -0.194 0.000 2.444 287 F HA 0.492 5.019 4.527 -0.002 0.000 0.331 287 F C 1.188 176.890 175.800 -0.162 0.000 1.167 287 F CA -0.647 57.179 58.000 -0.291 0.000 1.262 287 F CB -0.002 38.832 39.000 -0.276 0.000 1.196 287 F HN 0.055 nan 8.300 nan 0.000 0.583 288 F N -1.764 118.162 119.950 -0.039 0.000 2.668 288 F HA 0.452 4.979 4.527 0.000 0.000 0.309 288 F C -0.952 174.758 175.800 -0.149 0.000 1.117 288 F CA -1.677 56.255 58.000 -0.114 0.000 0.951 288 F CB 0.510 39.409 39.000 -0.169 0.000 1.323 288 F HN 0.186 nan 8.300 nan 0.000 0.451 289 D N 1.250 121.705 120.400 0.091 0.000 2.493 289 D HA 0.396 5.036 4.640 -0.001 0.000 0.240 289 D C 1.165 177.516 176.300 0.086 0.000 1.142 289 D CA 2.041 56.052 54.000 0.020 0.000 0.872 289 D CB 1.165 41.993 40.800 0.046 0.000 1.173 289 D HN 1.140 nan 8.370 nan 0.000 0.467 290 G N 1.276 110.072 108.800 -0.006 0.000 2.232 290 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.226 290 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.226 290 G C 0.303 175.217 174.900 0.023 0.000 0.996 290 G CA -0.151 45.024 45.100 0.126 0.000 0.626 290 G HN 0.494 nan 8.290 nan 0.000 0.509 291 L N 2.197 123.167 121.223 -0.422 0.000 2.559 291 L HA 0.441 4.780 4.340 -0.001 0.000 0.274 291 L C 0.633 177.360 176.870 -0.238 0.000 1.205 291 L CA 0.579 55.084 54.840 -0.557 0.000 0.907 291 L CB 0.336 41.774 42.059 -1.034 0.000 1.153 291 L HN 0.449 nan 8.230 nan 0.000 0.490 292 Q N 3.506 123.276 119.800 -0.050 0.000 2.230 292 Q HA 0.553 4.893 4.340 -0.001 0.000 0.253 292 Q C -1.038 174.921 176.000 -0.067 0.000 0.919 292 Q CA -0.831 54.955 55.803 -0.028 0.000 0.908 292 Q CB 2.218 30.994 28.738 0.063 0.000 1.245 292 Q HN 0.497 nan 8.270 nan 0.000 0.437 293 V N 3.452 123.320 119.914 -0.076 0.000 2.459 293 V HA 0.394 4.514 4.120 -0.001 0.000 0.295 293 V C -0.621 175.489 176.094 0.026 0.000 1.029 293 V CA -0.672 61.595 62.300 -0.056 0.000 0.874 293 V CB 1.400 33.176 31.823 -0.079 0.000 0.985 293 V HN 0.582 nan 8.190 nan 0.000 0.438 294 I N 5.439 126.030 120.570 0.035 0.000 2.355 294 I HA 0.418 4.588 4.170 -0.001 0.000 0.288 294 I C -0.801 175.368 176.117 0.087 0.000 0.999 294 I CA 0.005 61.346 61.300 0.070 0.000 1.163 294 I CB 1.292 39.319 38.000 0.044 0.000 1.316 294 I HN 0.470 nan 8.210 nan 0.000 0.454 295 F N 5.625 125.570 119.950 -0.008 0.000 2.430 295 F HA 0.575 5.102 4.527 -0.001 0.000 0.362 295 F C 0.968 176.795 175.800 0.045 0.000 1.103 295 F CA -0.964 57.029 58.000 -0.012 0.000 1.045 295 F CB 1.371 40.334 39.000 -0.061 0.000 1.276 295 F HN 0.648 nan 8.300 nan 0.000 0.444 296 G N 4.118 113.043 108.800 0.209 0.000 2.356 296 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.296 296 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.296 296 G C 0.796 175.788 174.900 0.153 0.000 1.022 296 G CA 1.166 46.395 45.100 0.215 0.000 0.961 296 G HN 2.142 nan 8.290 nan 0.000 0.510 297 T N -5.731 108.892 114.554 0.115 0.000 7.776 297 T HA -0.285 4.065 4.350 -0.001 0.000 0.302 297 T C 0.752 175.506 174.700 0.091 0.000 2.093 297 T CA 1.953 64.105 62.100 0.087 0.000 3.360 297 T CB -1.660 67.254 68.868 0.077 0.000 1.793 297 T HN 1.258 nan 8.240 nan 0.000 1.076 298 M N 1.219 120.891 119.600 0.120 0.000 2.188 298 M HA 0.662 5.142 4.480 -0.001 0.000 0.357 298 M C 0.213 176.574 176.300 0.102 0.000 1.204 298 M CA -1.257 54.103 55.300 0.100 0.000 1.095 298 M CB 1.065 33.722 32.600 0.094 0.000 1.604 298 M HN 0.426 nan 8.290 nan 0.000 0.464 299 L N 5.602 126.869 121.223 0.073 0.000 2.361 299 L HA 0.425 4.765 4.340 -0.001 0.000 0.278 299 L C -0.438 176.473 176.870 0.069 0.000 1.113 299 L CA -0.239 54.640 54.840 0.066 0.000 0.849 299 L CB 0.411 42.500 42.059 0.051 0.000 1.155 299 L HN 0.553 nan 8.230 nan 0.000 0.452 300 V N 2.664 122.619 119.914 0.068 0.000 2.769 300 V HA 0.498 4.618 4.120 -0.001 0.000 0.312 300 V C -0.377 175.774 176.094 0.096 0.000 1.058 300 V CA -1.101 61.243 62.300 0.073 0.000 0.952 300 V CB 1.037 32.876 31.823 0.026 0.000 1.019 300 V HN 1.009 nan 8.190 nan 0.000 0.445 301 W N 3.886 125.165 121.300 -0.035 0.000 2.223 301 W HA 0.529 5.189 4.660 -0.000 0.000 0.334 301 W C 0.335 176.830 176.519 -0.041 0.000 1.334 301 W CA 1.193 58.520 57.345 -0.031 0.000 1.246 301 W CB 0.618 30.059 29.460 -0.031 0.000 1.184 301 W HN 1.108 nan 8.180 nan 0.000 0.563 302 S N 3.846 118.986 115.700 -0.934 0.000 2.638 302 S HA 0.634 5.104 4.470 -0.001 0.000 0.274 302 S C -1.317 172.604 174.600 -1.132 0.000 1.157 302 S CA -1.179 56.423 58.200 -0.996 0.000 0.826 302 S CB 2.194 65.102 63.200 -0.485 0.000 1.139 302 S HN 0.717 nan 8.310 nan 0.000 0.474 303 E N 0.486 120.199 120.200 -0.811 0.000 2.343 303 E HA 0.357 4.706 4.350 -0.001 0.000 0.286 303 E C -1.917 174.508 176.600 -0.291 0.000 0.915 303 E CA -0.692 55.401 56.400 -0.510 0.000 0.784 303 E CB 1.260 30.666 29.700 -0.489 0.000 1.251 303 E HN 0.584 nan 8.360 nan 0.000 0.407 304 L N 5.497 126.605 121.223 -0.191 0.000 2.477 304 L HA 0.155 4.495 4.340 -0.001 0.000 0.272 304 L C 1.220 178.064 176.870 -0.043 0.000 1.157 304 L CA 0.722 55.503 54.840 -0.099 0.000 0.889 304 L CB 0.435 42.457 42.059 -0.063 0.000 1.158 304 L HN 0.749 nan 8.230 nan 0.000 0.473 305 I N 1.136 121.701 120.570 -0.009 0.000 2.339 305 I HA -0.060 4.109 4.170 -0.001 0.000 0.245 305 I C 0.918 177.056 176.117 0.034 0.000 1.096 305 I CA 1.009 62.321 61.300 0.019 0.000 1.408 305 I CB -0.014 38.006 38.000 0.033 0.000 1.092 305 I HN 0.810 nan 8.210 nan 0.000 0.423 306 T N -3.925 110.660 114.554 0.052 0.000 2.778 306 T HA 0.347 4.697 4.350 -0.001 0.000 0.293 306 T C -2.463 172.259 174.700 0.037 0.000 1.144 306 T CA -1.416 60.717 62.100 0.055 0.000 1.010 306 T CB 1.303 70.228 68.868 0.095 0.000 1.325 306 T HN -0.316 nan 8.240 nan 0.000 0.515 307 P HA 0.168 nan 4.420 nan 0.000 0.239 307 P C 0.133 177.162 177.300 -0.450 0.000 1.184 307 P CA 0.766 63.754 63.100 -0.186 0.000 0.760 307 P CB -0.278 31.256 31.700 -0.277 0.000 0.884 308 H N -2.192 116.827 119.070 -0.085 0.000 3.058 308 H HA 0.569 5.124 4.556 -0.001 0.000 0.266 308 H C 0.221 175.500 175.328 -0.081 0.000 1.135 308 H CA -0.136 55.750 56.048 -0.271 0.000 1.174 308 H CB 0.757 30.394 29.762 -0.208 0.000 1.581 308 H HN -0.009 nan 8.280 nan 0.000 0.553 309 A N 1.112 124.077 122.820 0.242 0.000 2.455 309 A HA 0.657 4.976 4.320 -0.001 0.000 0.300 309 A C -1.259 176.437 177.584 0.188 0.000 1.040 309 A CA -0.512 51.674 52.037 0.249 0.000 0.697 309 A CB 1.242 20.318 19.000 0.127 0.000 1.265 309 A HN 0.191 nan 8.150 nan 0.000 0.407 310 I N 2.062 122.692 120.570 0.100 0.000 2.545 310 I HA 0.505 4.674 4.170 -0.001 0.000 0.292 310 I C 0.192 176.259 176.117 -0.083 0.000 1.040 310 I CA -0.720 60.523 61.300 -0.094 0.000 1.068 310 I CB 2.210 40.026 38.000 -0.307 0.000 1.251 310 I HN 0.870 nan 8.210 nan 0.000 0.424 311 R N 6.067 126.484 120.500 -0.138 0.000 2.460 311 R HA 0.826 5.166 4.340 -0.001 0.000 0.303 311 R C -1.358 174.831 176.300 -0.184 0.000 0.968 311 R CA -0.515 55.528 56.100 -0.096 0.000 0.889 311 R CB 1.828 32.115 30.300 -0.022 0.000 1.123 311 R HN 0.458 nan 8.270 nan 0.000 0.455 312 V N -0.710 119.168 119.914 -0.060 0.000 3.078 312 V HA 0.473 4.593 4.120 -0.001 0.000 0.311 312 V C -1.142 174.974 176.094 0.037 0.000 1.138 312 V CA -1.247 61.035 62.300 -0.029 0.000 1.007 312 V CB 2.294 34.087 31.823 -0.049 0.000 1.045 312 V HN 0.752 nan 8.190 nan 0.000 0.432 313 Q N 1.609 121.452 119.800 0.071 0.000 2.256 313 Q HA 0.420 4.759 4.340 -0.001 0.000 0.257 313 Q C 0.196 176.007 176.000 -0.316 0.000 0.936 313 Q CA -0.175 55.595 55.803 -0.055 0.000 0.903 313 Q CB 1.559 30.306 28.738 0.016 0.000 1.263 313 Q HN 1.117 nan 8.270 nan 0.000 0.440 314 T N 0.301 114.585 114.554 -0.451 0.000 2.902 314 T HA 0.235 4.585 4.350 -0.001 0.000 0.301 314 T C -2.096 172.396 174.700 -0.347 0.000 1.012 314 T CA -1.103 60.546 62.100 -0.752 0.000 1.151 314 T CB 0.171 68.698 68.868 -0.569 0.000 0.946 314 T HN 0.291 nan 8.240 nan 0.000 0.542 315 P HA 0.303 nan 4.420 nan 0.000 0.272 315 P C -2.685 174.625 177.300 0.017 0.000 1.230 315 P CA -1.803 61.241 63.100 -0.094 0.000 0.788 315 P CB -0.602 31.061 31.700 -0.061 0.000 0.949 316 P HA 0.237 nan 4.420 nan 0.000 0.269 316 P C -0.280 176.914 177.300 -0.177 0.000 1.209 316 P CA 0.263 63.359 63.100 -0.007 0.000 0.776 316 P CB 0.434 32.137 31.700 0.005 0.000 0.876 317 R N 1.490 121.787 120.500 -0.338 0.000 2.500 317 R HA 0.181 4.520 4.340 -0.001 0.000 0.299 317 R C 1.323 177.325 176.300 -0.496 0.000 1.038 317 R CA -0.435 55.234 56.100 -0.720 0.000 0.903 317 R CB 0.344 29.880 30.300 -1.273 0.000 1.177 317 R HN 0.632 nan 8.270 nan 0.000 0.455 318 H N 2.317 121.330 119.070 -0.095 0.000 2.346 318 H HA -0.215 4.340 4.556 -0.001 0.000 0.285 318 H C 0.120 175.430 175.328 -0.029 0.000 1.123 318 H CA 1.693 57.714 56.048 -0.045 0.000 1.182 318 H CB -0.376 29.364 29.762 -0.036 0.000 1.351 318 H HN 0.325 nan 8.280 nan 0.000 0.475 319 I N 1.711 122.249 120.570 -0.054 0.000 2.545 319 I HA 0.295 4.465 4.170 -0.001 0.000 0.292 319 I C -2.259 173.848 176.117 -0.017 0.000 1.040 319 I CA -2.671 58.650 61.300 0.035 0.000 1.068 319 I CB 2.281 40.362 38.000 0.134 0.000 1.251 319 I HN 0.002 nan 8.210 nan 0.000 0.424 320 P HA 0.416 nan 4.420 nan 0.000 0.270 320 P C -0.057 177.303 177.300 0.102 0.000 1.223 320 P CA 0.150 63.313 63.100 0.106 0.000 0.785 320 P CB 0.794 32.559 31.700 0.107 0.000 0.923 321 G N -0.689 108.194 108.800 0.139 0.000 2.347 321 G HA2 0.086 4.046 3.960 -0.001 0.000 0.477 321 G HA3 0.086 4.046 3.960 -0.001 0.000 0.477 321 G C -1.275 173.715 174.900 0.149 0.000 1.349 321 G CA -0.791 44.375 45.100 0.109 0.000 1.000 321 G HN 0.389 nan 8.290 nan 0.000 0.605 322 V N 0.273 120.241 119.914 0.091 0.000 2.637 322 V HA 0.511 4.630 4.120 -0.001 0.000 0.296 322 V C 1.251 177.425 176.094 0.133 0.000 1.046 322 V CA 0.369 62.720 62.300 0.085 0.000 1.066 322 V CB 0.622 32.464 31.823 0.032 0.000 0.968 322 V HN 1.661 nan 8.190 nan 0.000 0.483 323 V N 1.752 121.770 119.914 0.172 0.000 3.126 323 V HA 0.717 4.837 4.120 -0.001 0.000 0.314 323 V C -0.472 175.649 176.094 0.046 0.000 1.138 323 V CA -0.986 61.404 62.300 0.149 0.000 1.034 323 V CB 2.128 34.116 31.823 0.275 0.000 1.075 323 V HN 0.822 nan 8.190 nan 0.000 0.442 324 E N 0.627 120.828 120.200 0.001 0.000 2.214 324 E HA 0.657 5.007 4.350 -0.001 0.000 0.274 324 E C -1.417 175.082 176.600 -0.168 0.000 0.977 324 E CA -0.820 55.544 56.400 -0.061 0.000 0.827 324 E CB 2.410 32.095 29.700 -0.025 0.000 1.130 324 E HN 0.565 nan 8.360 nan 0.000 0.394 325 V N 2.289 122.068 119.914 -0.225 0.000 2.409 325 V HA 0.353 4.473 4.120 -0.001 0.000 0.291 325 V C 0.171 176.185 176.094 -0.135 0.000 1.020 325 V CA -0.478 61.638 62.300 -0.307 0.000 0.848 325 V CB 1.259 32.792 31.823 -0.482 0.000 0.990 325 V HN 0.890 nan 8.190 nan 0.000 0.430 326 T N 2.953 117.460 114.554 -0.078 0.000 2.831 326 T HA 0.851 5.201 4.350 -0.001 0.000 0.287 326 T C -0.856 173.844 174.700 -0.000 0.000 1.070 326 T CA -0.881 61.209 62.100 -0.016 0.000 1.010 326 T CB 1.830 70.705 68.868 0.013 0.000 1.264 326 T HN 0.298 nan 8.240 nan 0.000 0.532 327 L N 0.655 121.918 121.223 0.066 0.000 2.354 327 L HA 0.837 5.177 4.340 -0.001 0.000 0.269 327 L C -0.107 176.927 176.870 0.274 0.000 1.005 327 L CA -0.879 54.030 54.840 0.114 0.000 0.819 327 L CB 2.139 44.241 42.059 0.072 0.000 1.311 327 L HN 0.832 nan 8.230 nan 0.000 0.423 328 S N 0.525 116.375 115.700 0.250 0.000 2.596 328 S HA 0.746 5.216 4.470 -0.001 0.000 0.270 328 S C -2.156 172.628 174.600 0.307 0.000 1.155 328 S CA -0.389 57.889 58.200 0.130 0.000 0.827 328 S CB 1.842 65.061 63.200 0.031 0.000 1.130 328 S HN 0.438 nan 8.310 nan 0.000 0.467 329 Y N 2.271 122.564 120.300 -0.011 0.000 2.436 329 Y HA 0.393 4.942 4.550 -0.001 0.000 0.327 329 Y C -0.676 175.238 175.900 0.024 0.000 1.138 329 Y CA -1.031 57.152 58.100 0.138 0.000 1.042 329 Y CB 0.907 39.660 38.460 0.488 0.000 1.302 329 Y HN 0.741 nan 8.280 nan 0.000 0.439 330 K N 3.737 123.922 120.400 -0.357 0.000 3.156 330 K HA -0.204 4.116 4.320 -0.001 0.000 0.266 330 K C 0.295 176.791 176.600 -0.173 0.000 0.966 330 K CA 1.338 57.420 56.287 -0.342 0.000 0.719 330 K CB -2.038 30.173 32.500 -0.482 0.000 1.333 330 K HN 0.944 nan 8.250 nan 0.000 0.468 331 S N -1.964 113.675 115.700 -0.102 0.000 3.561 331 S HA -0.223 4.246 4.470 -0.001 0.000 0.318 331 S C -0.063 174.478 174.600 -0.098 0.000 1.181 331 S CA 1.653 59.807 58.200 -0.076 0.000 0.916 331 S CB -0.713 62.449 63.200 -0.063 0.000 0.966 331 S HN 0.521 nan 8.310 nan 0.000 0.550 332 K N 1.441 121.754 120.400 -0.145 0.000 2.545 332 K HA 0.281 4.600 4.320 -0.001 0.000 0.252 332 K C -0.023 176.374 176.600 -0.339 0.000 0.948 332 K CA -0.619 55.546 56.287 -0.203 0.000 0.827 332 K CB 1.491 33.865 32.500 -0.211 0.000 1.128 332 K HN 0.409 nan 8.250 nan 0.000 0.429 333 Q N 2.221 121.868 119.800 -0.255 0.000 2.306 333 Q HA 0.356 4.695 4.340 -0.001 0.000 0.241 333 Q C -0.649 175.145 176.000 -0.343 0.000 0.948 333 Q CA -0.389 55.264 55.803 -0.250 0.000 0.886 333 Q CB 0.568 29.260 28.738 -0.076 0.000 1.227 333 Q HN 0.262 nan 8.270 nan 0.000 0.457 334 F N -0.149 119.828 119.950 0.045 0.000 2.397 334 F HA 0.295 4.822 4.527 -0.001 0.000 0.331 334 F C 0.359 176.173 175.800 0.023 0.000 1.090 334 F CA -1.008 57.017 58.000 0.043 0.000 1.065 334 F CB 1.359 40.395 39.000 0.061 0.000 1.184 334 F HN 0.639 nan 8.300 nan 0.000 0.499 335 C N 0.963 120.383 119.300 0.199 0.000 3.115 335 C HA 0.210 4.670 4.460 -0.001 0.000 0.277 335 C C 0.498 175.541 174.990 0.087 0.000 1.460 335 C CA -0.816 58.266 59.018 0.106 0.000 1.789 335 C CB -1.200 26.575 27.740 0.057 0.000 2.674 335 C HN 0.723 nan 8.230 nan 0.000 0.582 336 K N 1.915 122.380 120.400 0.108 0.000 2.339 336 K HA 0.479 4.799 4.320 -0.001 0.000 0.286 336 K C 0.985 177.617 176.600 0.053 0.000 1.050 336 K CA 1.317 57.642 56.287 0.064 0.000 0.956 336 K CB 0.189 32.722 32.500 0.055 0.000 0.990 336 K HN 0.533 nan 8.250 nan 0.000 0.475 337 G N 2.554 111.376 108.800 0.037 0.000 2.553 337 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.242 337 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.242 337 G C -0.770 174.146 174.900 0.028 0.000 1.277 337 G CA -0.251 44.866 45.100 0.029 0.000 0.910 337 G HN 0.623 nan 8.290 nan 0.000 0.576 338 T N 3.296 117.864 114.554 0.023 0.000 2.794 338 T HA 0.633 4.983 4.350 -0.001 0.000 0.280 338 T C -2.234 172.475 174.700 0.015 0.000 0.987 338 T CA -0.443 61.666 62.100 0.016 0.000 0.993 338 T CB 1.759 70.632 68.868 0.009 0.000 0.939 338 T HN 0.573 nan 8.240 nan 0.000 0.449 339 P HA 0.286 nan 4.420 nan 0.000 0.271 339 P C 0.438 177.725 177.300 -0.020 0.000 1.218 339 P CA -0.330 62.767 63.100 -0.006 0.000 0.780 339 P CB 0.315 32.008 31.700 -0.011 0.000 0.901 340 G N 2.483 111.258 108.800 -0.041 0.000 2.484 340 G HA2 0.145 4.105 3.960 -0.001 0.000 0.235 340 G HA3 0.145 4.105 3.960 -0.001 0.000 0.235 340 G C -0.394 174.464 174.900 -0.069 0.000 1.282 340 G CA -0.415 44.651 45.100 -0.056 0.000 0.857 340 G HN 0.415 nan 8.290 nan 0.000 0.571 341 R N 0.588 121.065 120.500 -0.038 0.000 2.480 341 R HA 0.397 4.737 4.340 -0.001 0.000 0.306 341 R C -1.648 174.661 176.300 0.015 0.000 0.958 341 R CA -0.616 55.470 56.100 -0.023 0.000 0.861 341 R CB 1.832 32.118 30.300 -0.023 0.000 1.171 341 R HN 0.467 nan 8.270 nan 0.000 0.445 342 F N 4.414 124.264 119.950 -0.167 0.000 2.507 342 F HA 0.490 5.016 4.527 -0.001 0.000 0.328 342 F C -0.842 174.881 175.800 -0.129 0.000 1.136 342 F CA -0.791 57.100 58.000 -0.181 0.000 0.930 342 F CB 1.065 39.896 39.000 -0.282 0.000 1.166 342 F HN 0.361 nan 8.300 nan 0.000 0.436 343 I N 7.244 127.455 120.570 -0.598 0.000 2.297 343 I HA 0.178 4.347 4.170 -0.001 0.000 0.291 343 I C -0.826 174.986 176.117 -0.509 0.000 1.033 343 I CA -0.552 60.525 61.300 -0.372 0.000 1.253 343 I CB 0.408 38.235 38.000 -0.288 0.000 1.396 343 I HN 0.498 nan 8.210 nan 0.000 0.476 344 Y N 4.645 124.881 120.300 -0.106 0.000 2.346 344 Y HA 0.274 4.824 4.550 -0.001 0.000 0.330 344 Y C 0.839 176.699 175.900 -0.067 0.000 1.178 344 Y CA 0.257 58.345 58.100 -0.020 0.000 1.331 344 Y CB 1.029 39.561 38.460 0.120 0.000 1.253 344 Y HN 0.443 nan 8.280 nan 0.000 0.529 345 T N 1.955 116.560 114.554 0.085 0.000 2.900 345 T HA 0.737 5.087 4.350 -0.001 0.000 0.295 345 T C -0.830 174.071 174.700 0.336 0.000 1.044 345 T CA -0.892 61.260 62.100 0.087 0.000 0.995 345 T CB 1.524 70.299 68.868 -0.155 0.000 1.072 345 T HN 0.695 nan 8.240 nan 0.000 0.473 346 A N 1.668 124.684 122.820 0.326 0.000 2.305 346 A HA 0.667 4.986 4.320 -0.001 0.000 0.322 346 A C 1.020 178.834 177.584 0.384 0.000 1.187 346 A CA -0.573 51.665 52.037 0.335 0.000 0.825 346 A CB 0.532 19.640 19.000 0.180 0.000 1.164 346 A HN 0.822 nan 8.150 nan 0.000 0.498 347 L N 2.735 124.071 121.223 0.189 0.000 2.027 347 L HA -0.053 4.287 4.340 -0.001 0.000 0.206 347 L C 1.072 177.931 176.870 -0.018 0.000 1.074 347 L CA 1.591 56.355 54.840 -0.126 0.000 0.745 347 L CB -0.821 40.942 42.059 -0.493 0.000 0.898 347 L HN 0.869 nan 8.230 nan 0.000 0.433 348 N N 0.000 118.698 118.700 -0.003 0.000 1.763 348 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 348 N CA 0.000 53.056 53.050 0.009 0.000 0.885 348 N CB 0.000 38.495 38.487 0.013 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667