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 2ci9_1_A DATA FIRST_RESID 276 DATA SEQUENCE GPLGSPWYYG KVTRHQAEMA LNERGHEGDF LIRDSESSPN DFSVSLKAQG DATA SEQUENCE KNKHFKVQLK ETVYCIGQRK FSTMEELVEH YKKAPIFTSE QGEKLYLVKH DATA SEQUENCE LS 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 276 G HA2 0.000 nan 3.960 nan 0.000 0.244 276 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 276 G C 0.000 174.663 174.900 -0.395 0.000 0.946 276 G CA 0.000 44.923 45.100 -0.295 0.000 0.502 277 P HA 0.351 nan 4.420 nan 0.000 0.276 277 P C -0.189 176.944 177.300 -0.279 0.000 1.243 277 P CA -0.361 62.521 63.100 -0.363 0.000 0.768 277 P CB 1.167 32.637 31.700 -0.384 0.000 0.856 278 L N 2.276 123.415 121.223 -0.140 0.000 2.418 278 L HA 0.284 4.624 4.340 -0.001 0.000 0.265 278 L C 1.643 178.453 176.870 -0.101 0.000 1.143 278 L CA 0.860 55.643 54.840 -0.095 0.000 0.809 278 L CB -0.138 41.890 42.059 -0.052 0.000 1.124 278 L HN 0.866 nan 8.230 nan 0.000 0.456 279 G N 2.386 111.131 108.800 -0.092 0.000 2.323 279 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.292 279 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.292 279 G C 0.140 174.974 174.900 -0.110 0.000 1.040 279 G CA 0.484 45.538 45.100 -0.078 0.000 0.942 279 G HN 0.509 nan 8.290 nan 0.000 0.506 280 S N 0.380 115.948 115.700 -0.220 0.000 2.383 280 S HA 0.466 4.936 4.470 -0.001 0.000 0.196 280 S C -0.806 173.486 174.600 -0.514 0.000 1.364 280 S CA -0.321 57.629 58.200 -0.415 0.000 1.212 280 S CB 2.316 65.085 63.200 -0.719 0.000 1.171 280 S HN 0.256 nan 8.310 nan 0.000 0.456 281 P HA -0.074 nan 4.420 nan 0.000 0.222 281 P C 1.790 178.898 177.300 -0.319 0.000 1.147 281 P CA 0.680 63.636 63.100 -0.240 0.000 0.790 281 P CB -0.148 31.470 31.700 -0.137 0.000 0.780 282 W N -0.325 120.845 121.300 -0.216 0.000 2.387 282 W HA -0.118 4.542 4.660 0.000 0.000 0.272 282 W C 0.278 176.794 176.519 -0.004 0.000 1.224 282 W CA -0.254 56.954 57.345 -0.229 0.000 1.210 282 W CB -1.743 27.716 29.460 -0.002 0.000 1.125 282 W HN -0.090 nan 8.180 nan 0.000 0.572 283 Y N 1.849 121.796 120.300 -0.587 0.000 2.365 283 Y HA 0.116 4.666 4.550 0.001 0.000 0.340 283 Y C 1.101 176.932 175.900 -0.114 0.000 1.016 283 Y CA -1.306 56.543 58.100 -0.418 0.000 1.196 283 Y CB 0.259 38.170 38.460 -0.914 0.000 1.167 283 Y HN -0.015 nan 8.280 nan 0.000 0.509 284 Y N 4.749 124.805 120.300 -0.407 0.000 2.177 284 Y HA 0.412 4.961 4.550 -0.002 0.000 0.291 284 Y C 1.013 176.525 175.900 -0.646 0.000 1.117 284 Y CA 1.402 59.277 58.100 -0.374 0.000 1.114 284 Y CB 0.010 38.373 38.460 -0.162 0.000 1.017 284 Y HN 0.701 nan 8.280 nan 0.000 0.505 285 G N -0.374 107.981 108.800 -0.741 0.000 2.320 285 G HA2 0.072 4.031 3.960 -0.001 0.000 0.297 285 G HA3 0.072 4.031 3.960 -0.001 0.000 0.297 285 G C -1.528 173.278 174.900 -0.157 0.000 1.344 285 G CA -0.824 43.905 45.100 -0.619 0.000 0.851 285 G HN 0.032 nan 8.290 nan 0.000 0.567 286 K N 0.733 121.157 120.400 0.040 0.000 3.006 286 K HA 0.448 4.768 4.320 -0.001 0.000 0.262 286 K C 0.671 177.332 176.600 0.102 0.000 1.289 286 K CA -0.316 56.057 56.287 0.144 0.000 1.245 286 K CB -0.458 32.144 32.500 0.170 0.000 1.614 286 K HN 0.701 nan 8.250 nan 0.000 0.322 287 V N -0.577 119.408 119.914 0.119 0.000 2.644 287 V HA 0.367 4.487 4.120 -0.001 0.000 0.295 287 V C 0.552 176.692 176.094 0.076 0.000 1.053 287 V CA -0.817 61.548 62.300 0.109 0.000 0.987 287 V CB 1.062 32.979 31.823 0.157 0.000 1.006 287 V HN 0.449 nan 8.190 nan 0.000 0.472 288 T N 1.306 115.887 114.554 0.045 0.000 2.726 288 T HA 0.244 4.593 4.350 -0.001 0.000 0.294 288 T C 1.117 175.803 174.700 -0.024 0.000 1.013 288 T CA 0.396 62.493 62.100 -0.004 0.000 0.996 288 T CB 0.773 69.626 68.868 -0.026 0.000 1.016 288 T HN 0.900 nan 8.240 nan 0.000 0.529 289 R N -0.250 120.176 120.500 -0.124 0.000 2.083 289 R HA -0.189 4.151 4.340 -0.001 0.000 0.237 289 R C 2.232 178.519 176.300 -0.022 0.000 1.137 289 R CA 1.810 57.802 56.100 -0.180 0.000 0.951 289 R CB -0.636 29.420 30.300 -0.406 0.000 0.851 289 R HN 0.780 nan 8.270 nan 0.000 0.434 290 H N 0.494 119.541 119.070 -0.038 0.000 2.353 290 H HA -0.089 4.466 4.556 -0.001 0.000 0.300 290 H C 2.135 177.467 175.328 0.006 0.000 1.090 290 H CA 1.644 57.685 56.048 -0.012 0.000 1.327 290 H CB -0.300 29.453 29.762 -0.015 0.000 1.383 290 H HN 0.436 nan 8.280 nan 0.000 0.508 291 Q N -0.088 119.790 119.800 0.129 0.000 2.124 291 Q HA -0.043 4.297 4.340 -0.001 0.000 0.202 291 Q C 2.512 178.551 176.000 0.064 0.000 0.977 291 Q CA 1.172 57.027 55.803 0.086 0.000 0.850 291 Q CB -0.018 28.767 28.738 0.079 0.000 0.901 291 Q HN 0.434 nan 8.270 nan 0.000 0.429 292 A N 1.306 124.161 122.820 0.057 0.000 1.898 292 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 292 A C 1.917 179.516 177.584 0.025 0.000 1.181 292 A CA 1.190 53.233 52.037 0.010 0.000 0.620 292 A CB -0.313 18.717 19.000 0.049 0.000 0.819 292 A HN 0.239 nan 8.150 nan 0.000 0.442 293 E N -0.650 119.608 120.200 0.096 0.000 2.085 293 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 293 E C 2.031 178.643 176.600 0.020 0.000 0.994 293 E CA 1.572 58.016 56.400 0.075 0.000 0.801 293 E CB -0.414 29.362 29.700 0.126 0.000 0.743 293 E HN 0.778 nan 8.360 nan 0.000 0.453 294 M N 0.767 120.383 119.600 0.026 0.000 2.065 294 M HA -0.177 4.303 4.480 -0.001 0.000 0.259 294 M C 2.328 178.625 176.300 -0.006 0.000 1.069 294 M CA 2.064 57.368 55.300 0.007 0.000 1.110 294 M CB -0.120 32.491 32.600 0.018 0.000 1.328 294 M HN 0.077 nan 8.290 nan 0.000 0.405 295 A N 0.577 123.394 122.820 -0.005 0.000 1.902 295 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 295 A C 2.021 179.576 177.584 -0.049 0.000 1.181 295 A CA 1.692 53.721 52.037 -0.014 0.000 0.623 295 A CB -1.079 17.909 19.000 -0.019 0.000 0.818 295 A HN 0.623 nan 8.150 nan 0.000 0.443 296 L N -0.336 120.845 121.223 -0.070 0.000 2.046 296 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 296 L C 2.263 179.091 176.870 -0.070 0.000 1.077 296 L CA 1.261 56.056 54.840 -0.075 0.000 0.747 296 L CB -0.601 41.414 42.059 -0.074 0.000 0.896 296 L HN 0.347 nan 8.230 nan 0.000 0.432 297 N N -0.323 118.343 118.700 -0.056 0.000 2.188 297 N HA -0.188 4.552 4.740 -0.001 0.000 0.184 297 N C 1.833 177.303 175.510 -0.067 0.000 1.018 297 N CA 0.989 54.004 53.050 -0.059 0.000 0.858 297 N CB -0.088 38.373 38.487 -0.042 0.000 0.989 297 N HN 0.283 nan 8.380 nan 0.000 0.426 298 E N 0.838 121.007 120.200 -0.051 0.000 2.072 298 E HA 0.037 4.387 4.350 -0.001 0.000 0.190 298 E C 1.226 177.788 176.600 -0.063 0.000 0.982 298 E CA 1.193 57.566 56.400 -0.045 0.000 0.803 298 E CB 0.251 29.939 29.700 -0.021 0.000 0.755 298 E HN 0.237 nan 8.360 nan 0.000 0.453 299 R N -1.238 119.221 120.500 -0.069 0.000 2.521 299 R HA 0.323 4.662 4.340 -0.001 0.000 0.289 299 R C 0.450 176.677 176.300 -0.122 0.000 0.936 299 R CA 0.307 56.365 56.100 -0.071 0.000 1.089 299 R CB 1.381 31.677 30.300 -0.007 0.000 1.348 299 R HN 0.018 nan 8.270 nan 0.000 0.536 300 G N 0.183 108.897 108.800 -0.144 0.000 2.448 300 G HA2 0.348 4.307 3.960 -0.001 0.000 0.285 300 G HA3 0.348 4.307 3.960 -0.001 0.000 0.285 300 G C -1.003 173.722 174.900 -0.291 0.000 1.176 300 G CA -0.263 44.761 45.100 -0.126 0.000 0.852 300 G HN 0.112 nan 8.290 nan 0.000 0.530 301 H N -0.751 118.322 119.070 0.005 0.000 2.651 301 H HA 0.390 4.945 4.556 -0.002 0.000 0.353 301 H C -0.197 175.145 175.328 0.023 0.000 1.178 301 H CA -0.668 55.388 56.048 0.013 0.000 1.224 301 H CB 1.619 31.390 29.762 0.015 0.000 1.702 301 H HN 0.546 nan 8.280 nan 0.000 0.550 302 E N 0.609 120.900 120.200 0.152 0.000 2.694 302 E HA 0.115 4.465 4.350 -0.001 0.000 0.250 302 E C 1.004 177.677 176.600 0.121 0.000 0.963 302 E CA 1.535 57.997 56.400 0.104 0.000 0.949 302 E CB -0.425 29.329 29.700 0.090 0.000 0.911 302 E HN 0.835 nan 8.360 nan 0.000 0.500 303 G N 3.907 112.780 108.800 0.120 0.000 2.234 303 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.235 303 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.235 303 G C -0.184 174.848 174.900 0.221 0.000 0.997 303 G CA -0.014 45.180 45.100 0.156 0.000 0.623 303 G HN 0.624 nan 8.290 nan 0.000 0.514 304 D N 0.834 121.336 120.400 0.170 0.000 2.414 304 D HA 0.585 5.224 4.640 -0.001 0.000 0.242 304 D C 0.430 176.835 176.300 0.176 0.000 1.129 304 D CA 0.784 54.862 54.000 0.131 0.000 0.885 304 D CB 0.578 41.415 40.800 0.061 0.000 1.198 304 D HN 0.576 nan 8.370 nan 0.000 0.437 305 F N -0.261 119.669 119.950 -0.034 0.000 2.685 305 F HA 0.687 5.215 4.527 0.001 0.000 0.315 305 F C -1.902 173.878 175.800 -0.033 0.000 1.126 305 F CA -1.454 56.517 58.000 -0.048 0.000 0.950 305 F CB 0.731 39.703 39.000 -0.046 0.000 1.360 305 F HN 0.136 nan 8.300 nan 0.000 0.469 306 L N 0.494 121.737 121.223 0.034 0.000 2.393 306 L HA 0.820 5.160 4.340 -0.001 0.000 0.260 306 L C -1.608 175.414 176.870 0.254 0.000 1.002 306 L CA -1.199 53.624 54.840 -0.028 0.000 0.818 306 L CB 2.141 43.930 42.059 -0.450 0.000 1.369 306 L HN 0.717 nan 8.230 nan 0.000 0.412 307 I N 2.163 122.953 120.570 0.367 0.000 2.362 307 I HA 0.654 4.824 4.170 -0.001 0.000 0.289 307 I C -0.301 176.088 176.117 0.454 0.000 0.994 307 I CA -0.594 60.995 61.300 0.483 0.000 1.158 307 I CB 1.419 39.804 38.000 0.642 0.000 1.315 307 I HN 0.835 nan 8.210 nan 0.000 0.451 308 R N 2.831 123.615 120.500 0.473 0.000 2.867 308 R HA 0.564 4.903 4.340 -0.001 0.000 0.268 308 R C -1.347 175.318 176.300 0.607 0.000 1.014 308 R CA -1.046 55.317 56.100 0.438 0.000 0.946 308 R CB 1.306 31.756 30.300 0.250 0.000 1.208 308 R HN 0.247 nan 8.270 nan 0.000 0.477 309 D N 1.284 122.000 120.400 0.528 0.000 2.455 309 D HA -0.021 4.618 4.640 -0.001 0.000 0.241 309 D C -0.156 176.215 176.300 0.118 0.000 1.138 309 D CA 0.543 54.690 54.000 0.245 0.000 0.877 309 D CB 1.186 42.086 40.800 0.166 0.000 1.187 309 D HN 0.465 nan 8.370 nan 0.000 0.451 310 S N 1.623 117.325 115.700 0.003 0.000 2.533 310 S HA -0.010 4.459 4.470 -0.001 0.000 0.282 310 S C 1.202 175.790 174.600 -0.021 0.000 1.304 310 S CA -0.253 57.952 58.200 0.007 0.000 1.063 310 S CB 0.529 63.721 63.200 -0.013 0.000 0.881 310 S HN 0.299 nan 8.310 nan 0.000 0.493 311 E N 2.556 122.740 120.200 -0.027 0.000 2.072 311 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 311 E C 1.931 178.504 176.600 -0.046 0.000 0.982 311 E CA 1.390 57.764 56.400 -0.042 0.000 0.803 311 E CB -0.055 29.601 29.700 -0.072 0.000 0.755 311 E HN 0.864 nan 8.360 nan 0.000 0.453 312 S N -0.372 115.300 115.700 -0.048 0.000 2.528 312 S HA 0.056 4.525 4.470 -0.001 0.000 0.219 312 S C 1.157 175.738 174.600 -0.033 0.000 0.985 312 S CA -0.184 57.992 58.200 -0.041 0.000 0.914 312 S CB 0.622 63.796 63.200 -0.044 0.000 0.776 312 S HN -0.029 nan 8.310 nan 0.000 0.526 313 S N 2.030 117.709 115.700 -0.035 0.000 2.216 313 S HA 0.484 4.954 4.470 -0.001 0.000 0.156 313 S C -2.467 172.092 174.600 -0.068 0.000 1.665 313 S CA -1.327 56.849 58.200 -0.039 0.000 1.262 313 S CB 0.778 63.964 63.200 -0.024 0.000 1.207 313 S HN 0.013 nan 8.310 nan 0.000 0.427 314 P HA -0.072 nan 4.420 nan 0.000 0.220 314 P C 0.854 178.063 177.300 -0.150 0.000 1.144 314 P CA 0.979 64.025 63.100 -0.090 0.000 0.800 314 P CB 0.079 31.746 31.700 -0.055 0.000 0.772 315 N N -1.118 117.499 118.700 -0.138 0.000 2.467 315 N HA 0.001 4.740 4.740 -0.001 0.000 0.184 315 N C 0.335 175.675 175.510 -0.283 0.000 1.106 315 N CA 0.785 53.733 53.050 -0.170 0.000 0.892 315 N CB -0.099 38.338 38.487 -0.084 0.000 0.969 315 N HN 0.253 nan 8.380 nan 0.000 0.454 316 D N -0.580 119.647 120.400 -0.288 0.000 2.569 316 D HA 0.408 5.047 4.640 -0.001 0.000 0.266 316 D C -0.272 175.732 176.300 -0.492 0.000 1.164 316 D CA -0.236 53.614 54.000 -0.250 0.000 1.071 316 D CB 0.877 41.658 40.800 -0.032 0.000 1.183 316 D HN -0.190 nan 8.370 nan 0.000 0.613 317 F N -0.549 119.511 119.950 0.183 0.000 2.611 317 F HA 0.458 4.984 4.527 -0.001 0.000 0.324 317 F C 0.140 176.063 175.800 0.205 0.000 1.061 317 F CA -0.649 57.497 58.000 0.243 0.000 0.954 317 F CB 1.917 41.115 39.000 0.329 0.000 1.301 317 F HN -0.067 nan 8.300 nan 0.000 0.482 318 S N 0.706 116.663 115.700 0.429 0.000 2.532 318 S HA 0.606 5.076 4.470 -0.001 0.000 0.299 318 S C -1.183 173.624 174.600 0.345 0.000 1.105 318 S CA -0.738 57.651 58.200 0.315 0.000 1.018 318 S CB 1.916 65.249 63.200 0.221 0.000 1.021 318 S HN 0.297 nan 8.310 nan 0.000 0.483 319 V N 3.154 123.258 119.914 0.317 0.000 2.364 319 V HA 0.389 4.508 4.120 -0.001 0.000 0.272 319 V C -0.056 176.199 176.094 0.269 0.000 1.036 319 V CA -0.290 62.197 62.300 0.312 0.000 0.880 319 V CB 1.135 33.099 31.823 0.235 0.000 0.991 319 V HN 0.887 nan 8.190 nan 0.000 0.460 320 S N 5.927 121.758 115.700 0.219 0.000 2.433 320 S HA 0.650 5.120 4.470 -0.001 0.000 0.310 320 S C -0.596 174.023 174.600 0.032 0.000 1.097 320 S CA -0.383 57.841 58.200 0.039 0.000 1.103 320 S CB 1.205 64.474 63.200 0.115 0.000 0.992 320 S HN 0.557 nan 8.310 nan 0.000 0.469 321 L N 3.859 125.033 121.223 -0.081 0.000 2.341 321 L HA 0.642 4.982 4.340 -0.001 0.000 0.278 321 L C -0.464 176.366 176.870 -0.067 0.000 1.005 321 L CA -0.725 54.128 54.840 0.023 0.000 0.818 321 L CB 1.312 43.432 42.059 0.102 0.000 1.259 321 L HN 0.397 nan 8.230 nan 0.000 0.418 322 K N 4.218 124.615 120.400 -0.005 0.000 2.349 322 K HA 0.732 5.051 4.320 -0.001 0.000 0.288 322 K C -1.080 175.510 176.600 -0.017 0.000 1.058 322 K CA 0.487 56.757 56.287 -0.029 0.000 0.953 322 K CB 0.538 33.033 32.500 -0.007 0.000 0.997 322 K HN 0.759 nan 8.250 nan 0.000 0.477 323 A N 4.032 126.820 122.820 -0.053 0.000 2.515 323 A HA 0.357 4.677 4.320 -0.001 0.000 0.298 323 A C -1.157 176.399 177.584 -0.045 0.000 1.059 323 A CA -0.815 51.195 52.037 -0.045 0.000 0.698 323 A CB 1.096 20.040 19.000 -0.093 0.000 1.289 323 A HN 0.761 nan 8.150 nan 0.000 0.404 324 Q N 0.362 120.150 119.800 -0.021 0.000 2.361 324 Q HA 0.377 4.717 4.340 -0.001 0.000 0.276 324 Q C 1.279 177.261 176.000 -0.030 0.000 1.022 324 Q CA 1.862 57.656 55.803 -0.016 0.000 0.898 324 Q CB 0.401 29.142 28.738 0.005 0.000 1.246 324 Q HN 2.062 nan 8.270 nan 0.000 0.410 325 G N 3.709 112.493 108.800 -0.027 0.000 5.426 325 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.297 325 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.297 325 G C -0.170 174.703 174.900 -0.044 0.000 1.422 325 G CA 0.549 45.631 45.100 -0.030 0.000 0.938 325 G HN 0.654 nan 8.290 nan 0.000 0.754 326 K N 1.022 121.381 120.400 -0.068 0.000 2.482 326 K HA 0.479 4.798 4.320 -0.001 0.000 0.251 326 K C -0.550 175.968 176.600 -0.137 0.000 0.936 326 K CA -0.841 55.396 56.287 -0.084 0.000 0.791 326 K CB 0.863 33.315 32.500 -0.080 0.000 1.213 326 K HN 0.347 nan 8.250 nan 0.000 0.428 327 N N 2.699 121.315 118.700 -0.141 0.000 2.415 327 N HA 0.141 4.881 4.740 -0.001 0.000 0.248 327 N C -0.740 174.541 175.510 -0.382 0.000 1.271 327 N CA 0.075 52.985 53.050 -0.235 0.000 0.913 327 N CB 0.610 38.964 38.487 -0.222 0.000 1.129 327 N HN 0.407 nan 8.380 nan 0.000 0.444 328 K N 1.104 121.190 120.400 -0.523 0.000 2.208 328 K HA 0.414 4.734 4.320 -0.001 0.000 0.247 328 K C -0.590 175.436 176.600 -0.957 0.000 0.953 328 K CA -0.517 55.347 56.287 -0.705 0.000 0.837 328 K CB 1.578 33.651 32.500 -0.712 0.000 1.131 328 K HN 0.537 nan 8.250 nan 0.000 0.431 329 H N 1.729 120.383 119.070 -0.693 0.000 2.782 329 H HA 0.390 4.945 4.556 -0.001 0.000 0.347 329 H C -0.934 174.024 175.328 -0.617 0.000 1.038 329 H CA -0.500 55.267 56.048 -0.469 0.000 1.255 329 H CB 0.966 30.596 29.762 -0.219 0.000 1.623 329 H HN 0.335 nan 8.280 nan 0.000 0.525 330 F N 1.138 121.136 119.950 0.081 0.000 2.520 330 F HA 0.296 4.822 4.527 -0.001 0.000 0.322 330 F C 0.588 176.434 175.800 0.077 0.000 1.103 330 F CA -0.959 57.066 58.000 0.041 0.000 0.926 330 F CB 1.988 40.961 39.000 -0.045 0.000 1.154 330 F HN 0.234 nan 8.300 nan 0.000 0.453 331 K N 2.177 122.724 120.400 0.246 0.000 2.276 331 K HA 0.595 4.915 4.320 -0.001 0.000 0.283 331 K C -1.429 175.294 176.600 0.205 0.000 1.044 331 K CA -0.274 56.128 56.287 0.191 0.000 0.944 331 K CB 0.811 33.392 32.500 0.134 0.000 1.012 331 K HN 0.549 nan 8.250 nan 0.000 0.472 332 V N 4.792 124.847 119.914 0.235 0.000 2.407 332 V HA 0.159 4.278 4.120 -0.001 0.000 0.291 332 V C -0.511 175.737 176.094 0.257 0.000 1.018 332 V CA -0.830 61.626 62.300 0.260 0.000 0.842 332 V CB 1.185 33.194 31.823 0.311 0.000 0.996 332 V HN 0.788 nan 8.190 nan 0.000 0.426 333 Q N 3.537 123.444 119.800 0.180 0.000 2.243 333 Q HA 0.553 4.893 4.340 -0.001 0.000 0.252 333 Q C -0.978 175.068 176.000 0.077 0.000 0.909 333 Q CA -0.370 55.501 55.803 0.114 0.000 0.922 333 Q CB 1.628 30.406 28.738 0.066 0.000 1.215 333 Q HN 0.680 nan 8.270 nan 0.000 0.427 334 L N 4.435 125.676 121.223 0.029 0.000 2.264 334 L HA 0.446 4.786 4.340 -0.001 0.000 0.287 334 L C -1.385 175.423 176.870 -0.105 0.000 1.039 334 L CA 0.173 54.924 54.840 -0.148 0.000 0.829 334 L CB 0.618 42.610 42.059 -0.112 0.000 1.211 334 L HN 0.578 nan 8.230 nan 0.000 0.427 335 K N 5.192 125.523 120.400 -0.115 0.000 2.507 335 K HA 0.336 4.656 4.320 -0.001 0.000 0.253 335 K C -0.589 175.969 176.600 -0.071 0.000 0.969 335 K CA -0.525 55.722 56.287 -0.066 0.000 0.908 335 K CB 1.106 33.583 32.500 -0.038 0.000 1.127 335 K HN 0.597 nan 8.250 nan 0.000 0.437 336 E N 1.886 122.053 120.200 -0.054 0.000 2.252 336 E HA -0.294 4.055 4.350 -0.001 0.000 0.218 336 E C 0.013 176.587 176.600 -0.043 0.000 1.253 336 E CA 0.914 57.292 56.400 -0.037 0.000 0.705 336 E CB -1.635 28.051 29.700 -0.024 0.000 1.172 336 E HN 1.096 nan 8.360 nan 0.000 0.369 337 T N -5.639 108.873 114.554 -0.070 0.000 8.466 337 T HA -0.272 4.077 4.350 -0.001 0.000 0.319 337 T C 0.260 174.891 174.700 -0.114 0.000 2.022 337 T CA 1.215 63.274 62.100 -0.068 0.000 3.147 337 T CB -1.558 67.318 68.868 0.013 0.000 2.153 337 T HN 0.326 nan 8.240 nan 0.000 1.109 338 V N 1.955 121.793 119.914 -0.127 0.000 2.439 338 V HA 0.604 4.724 4.120 -0.001 0.000 0.282 338 V C 0.052 176.059 176.094 -0.145 0.000 1.039 338 V CA -0.972 61.296 62.300 -0.053 0.000 0.913 338 V CB 0.843 32.653 31.823 -0.020 0.000 0.983 338 V HN 0.392 nan 8.190 nan 0.000 0.460 339 Y N 2.776 123.121 120.300 0.075 0.000 2.383 339 Y HA 0.396 4.946 4.550 -0.001 0.000 0.344 339 Y C 0.434 176.424 175.900 0.150 0.000 0.986 339 Y CA -0.341 57.820 58.100 0.103 0.000 1.175 339 Y CB 1.008 39.499 38.460 0.052 0.000 1.152 339 Y HN 0.546 nan 8.280 nan 0.000 0.511 340 C N 6.121 125.546 119.300 0.210 0.000 2.298 340 C HA 0.657 5.117 4.460 -0.001 0.000 0.323 340 C C -0.014 175.087 174.990 0.185 0.000 1.284 340 C CA -1.233 57.874 59.018 0.150 0.000 1.577 340 C CB -0.485 27.297 27.740 0.071 0.000 2.249 340 C HN 0.836 nan 8.230 nan 0.000 0.497 341 I N 3.310 124.004 120.570 0.208 0.000 2.534 341 I HA 0.613 4.782 4.170 -0.001 0.000 0.288 341 I C 0.705 176.920 176.117 0.164 0.000 1.077 341 I CA 0.859 62.277 61.300 0.196 0.000 1.051 341 I CB 1.349 39.486 38.000 0.230 0.000 1.234 341 I HN 0.917 nan 8.210 nan 0.000 0.425 342 G N 6.675 115.546 108.800 0.118 0.000 2.622 342 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.307 342 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.307 342 G C 0.348 175.288 174.900 0.067 0.000 1.226 342 G CA 0.480 45.636 45.100 0.094 0.000 0.997 342 G HN 0.624 nan 8.290 nan 0.000 0.551 343 Q N 1.005 120.834 119.800 0.049 0.000 2.280 343 Q HA 0.214 4.554 4.340 -0.001 0.000 0.201 343 Q C 1.235 177.209 176.000 -0.043 0.000 0.890 343 Q CA 0.221 56.027 55.803 0.005 0.000 0.947 343 Q CB 0.513 29.250 28.738 -0.002 0.000 1.081 343 Q HN 0.426 nan 8.270 nan 0.000 0.502 344 R N 0.825 121.303 120.500 -0.037 0.000 2.536 344 R HA 0.472 4.811 4.340 -0.001 0.000 0.279 344 R C -0.157 175.984 176.300 -0.265 0.000 1.001 344 R CA -0.239 55.734 56.100 -0.210 0.000 1.027 344 R CB 1.234 31.428 30.300 -0.175 0.000 1.096 344 R HN -0.077 nan 8.270 nan 0.000 0.502 345 K N 1.918 121.983 120.400 -0.558 0.000 2.427 345 K HA 0.477 4.797 4.320 -0.001 0.000 0.252 345 K C -1.260 174.897 176.600 -0.738 0.000 0.931 345 K CA -0.466 55.579 56.287 -0.402 0.000 0.793 345 K CB 1.750 34.114 32.500 -0.226 0.000 1.211 345 K HN 0.268 nan 8.250 nan 0.000 0.426 346 F N 0.065 120.032 119.950 0.028 0.000 2.565 346 F HA 0.140 4.667 4.527 0.000 0.000 0.313 346 F C 1.419 177.277 175.800 0.096 0.000 1.091 346 F CA -0.807 57.207 58.000 0.023 0.000 0.915 346 F CB 2.121 41.114 39.000 -0.011 0.000 1.208 346 F HN 0.596 nan 8.300 nan 0.000 0.453 347 S N -0.431 115.410 115.700 0.235 0.000 2.453 347 S HA 0.034 4.503 4.470 -0.001 0.000 0.231 347 S C 0.581 175.332 174.600 0.250 0.000 1.005 347 S CA 1.014 59.330 58.200 0.194 0.000 0.949 347 S CB -0.525 62.743 63.200 0.114 0.000 0.774 347 S HN 0.813 nan 8.310 nan 0.000 0.510 348 T N -2.811 111.822 114.554 0.132 0.000 2.883 348 T HA 0.598 4.948 4.350 -0.001 0.000 0.301 348 T C 0.372 174.693 174.700 -0.632 0.000 1.158 348 T CA -0.671 61.330 62.100 -0.165 0.000 1.007 348 T CB 1.397 70.206 68.868 -0.097 0.000 1.186 348 T HN -0.037 nan 8.240 nan 0.000 0.499 349 M N 0.890 119.690 119.600 -1.334 0.000 2.213 349 M HA 0.074 4.554 4.480 -0.001 0.000 0.263 349 M C 1.746 177.617 176.300 -0.714 0.000 1.062 349 M CA 1.807 56.276 55.300 -1.384 0.000 1.105 349 M CB -0.952 30.246 32.600 -2.336 0.000 1.385 349 M HN 0.830 nan 8.290 nan 0.000 0.417 350 E N -0.054 119.867 120.200 -0.465 0.000 2.085 350 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 350 E C 1.987 178.487 176.600 -0.167 0.000 0.994 350 E CA 1.529 57.833 56.400 -0.159 0.000 0.801 350 E CB -0.263 29.426 29.700 -0.019 0.000 0.743 350 E HN 0.501 nan 8.360 nan 0.000 0.453 351 E N 0.325 120.409 120.200 -0.194 0.000 2.152 351 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 351 E C 2.217 178.507 176.600 -0.516 0.000 0.983 351 E CA 0.347 56.642 56.400 -0.176 0.000 0.818 351 E CB -0.235 29.473 29.700 0.013 0.000 0.758 351 E HN 0.289 nan 8.360 nan 0.000 0.467 352 L N 0.713 121.467 121.223 -0.781 0.000 2.012 352 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 352 L C 2.349 178.877 176.870 -0.570 0.000 1.073 352 L CA 1.136 55.232 54.840 -1.240 0.000 0.748 352 L CB -0.190 41.470 42.059 -0.665 0.000 0.891 352 L HN -0.074 nan 8.230 nan 0.000 0.431 353 V N 0.028 119.747 119.914 -0.324 0.000 2.343 353 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 353 V C 2.631 178.644 176.094 -0.136 0.000 1.051 353 V CA 1.831 64.026 62.300 -0.174 0.000 1.036 353 V CB -0.661 31.164 31.823 0.003 0.000 0.654 353 V HN 0.483 nan 8.190 nan 0.000 0.451 354 E N -0.378 119.747 120.200 -0.126 0.000 2.110 354 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 354 E C 2.095 178.625 176.600 -0.116 0.000 0.988 354 E CA 1.699 58.052 56.400 -0.079 0.000 0.804 354 E CB -0.489 29.184 29.700 -0.046 0.000 0.745 354 E HN 0.826 nan 8.360 nan 0.000 0.458 355 H N -0.323 118.561 119.070 -0.309 0.000 2.319 355 H HA -0.158 4.397 4.556 -0.001 0.000 0.299 355 H C 1.226 176.330 175.328 -0.374 0.000 1.092 355 H CA 1.722 57.553 56.048 -0.362 0.000 1.302 355 H CB -0.281 29.156 29.762 -0.543 0.000 1.373 355 H HN 0.132 nan 8.280 nan 0.000 0.497 356 Y N 0.508 120.667 120.300 -0.235 0.000 2.529 356 Y HA 0.100 4.650 4.550 -0.001 0.000 0.290 356 Y C 2.019 177.826 175.900 -0.154 0.000 1.177 356 Y CA 0.273 58.224 58.100 -0.250 0.000 1.305 356 Y CB 0.058 38.353 38.460 -0.275 0.000 1.047 356 Y HN 0.204 nan 8.280 nan 0.000 0.522 357 K N -0.105 120.278 120.400 -0.028 0.000 2.217 357 K HA -0.055 4.265 4.320 -0.001 0.000 0.202 357 K C 1.443 178.059 176.600 0.026 0.000 1.051 357 K CA 0.919 57.213 56.287 0.012 0.000 0.952 357 K CB 0.189 32.680 32.500 -0.015 0.000 0.736 357 K HN 0.099 nan 8.250 nan 0.000 0.453 358 K N -0.894 119.490 120.400 -0.026 0.000 2.425 358 K HA 0.230 4.549 4.320 -0.001 0.000 0.201 358 K C 0.106 176.744 176.600 0.063 0.000 1.128 358 K CA 0.101 56.364 56.287 -0.040 0.000 1.000 358 K CB 1.553 33.997 32.500 -0.093 0.000 0.961 358 K HN -0.032 nan 8.250 nan 0.000 0.555 359 A N 3.033 125.815 122.820 -0.063 0.000 2.350 359 A HA 0.590 4.910 4.320 -0.001 0.000 0.324 359 A C -2.714 174.826 177.584 -0.073 0.000 1.118 359 A CA -1.776 50.199 52.037 -0.104 0.000 0.783 359 A CB 1.016 19.700 19.000 -0.527 0.000 1.236 359 A HN -0.184 nan 8.150 nan 0.000 0.457 360 P HA 0.105 nan 4.420 nan 0.000 0.268 360 P C 0.555 177.772 177.300 -0.138 0.000 1.204 360 P CA 0.093 62.863 63.100 -0.549 0.000 0.768 360 P CB 0.690 32.049 31.700 -0.569 0.000 0.842 361 I N 1.965 122.384 120.570 -0.251 0.000 3.226 361 I HA 0.140 4.310 4.170 -0.001 0.000 0.277 361 I C -0.047 175.842 176.117 -0.379 0.000 1.243 361 I CA 0.476 61.451 61.300 -0.542 0.000 1.459 361 I CB 0.132 37.548 38.000 -0.973 0.000 1.093 361 I HN 0.156 nan 8.210 nan 0.000 0.453 362 F N -0.122 119.641 119.950 -0.311 0.000 2.596 362 F HA 0.440 4.967 4.527 0.000 0.000 0.311 362 F C -1.074 174.660 175.800 -0.111 0.000 1.116 362 F CA -0.385 57.546 58.000 -0.113 0.000 0.957 362 F CB 1.743 40.790 39.000 0.078 0.000 1.250 362 F HN -0.405 nan 8.300 nan 0.000 0.444 363 T N 3.843 117.901 114.554 -0.826 0.000 2.921 363 T HA 0.452 4.802 4.350 -0.001 0.000 0.297 363 T C -0.726 173.509 174.700 -0.775 0.000 1.013 363 T CA -0.647 61.117 62.100 -0.561 0.000 0.990 363 T CB 1.645 70.326 68.868 -0.310 0.000 1.023 363 T HN 0.538 nan 8.240 nan 0.000 0.447 364 S N 1.469 116.932 115.700 -0.394 0.000 2.645 364 S HA 0.176 4.646 4.470 -0.001 0.000 0.266 364 S C 1.362 175.882 174.600 -0.133 0.000 1.258 364 S CA -0.873 57.209 58.200 -0.196 0.000 0.990 364 S CB 0.818 64.043 63.200 0.042 0.000 0.967 364 S HN 0.725 nan 8.310 nan 0.000 0.556 365 E N 0.792 120.952 120.200 -0.067 0.000 2.347 365 E HA -0.125 4.224 4.350 -0.001 0.000 0.196 365 E C 1.423 178.010 176.600 -0.023 0.000 1.008 365 E CA 0.535 56.909 56.400 -0.043 0.000 0.852 365 E CB 0.032 29.720 29.700 -0.020 0.000 0.783 365 E HN 0.528 nan 8.360 nan 0.000 0.505 366 Q N -0.352 119.443 119.800 -0.008 0.000 2.280 366 Q HA 0.105 4.444 4.340 -0.001 0.000 0.201 366 Q C 1.023 177.024 176.000 0.002 0.000 0.890 366 Q CA 0.767 56.572 55.803 0.004 0.000 0.947 366 Q CB 0.903 29.652 28.738 0.018 0.000 1.081 366 Q HN 0.217 nan 8.270 nan 0.000 0.502 367 G N 1.505 110.296 108.800 -0.015 0.000 2.175 367 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.244 367 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.244 367 G C -0.153 174.748 174.900 0.003 0.000 0.982 367 G CA 0.221 45.313 45.100 -0.014 0.000 0.641 367 G HN 0.556 nan 8.290 nan 0.000 0.527 368 E N 1.127 121.341 120.200 0.024 0.000 2.299 368 E HA 0.402 4.752 4.350 -0.001 0.000 0.272 368 E C -0.033 176.599 176.600 0.052 0.000 1.043 368 E CA -0.017 56.421 56.400 0.063 0.000 0.895 368 E CB 0.243 30.006 29.700 0.105 0.000 1.011 368 E HN 0.391 nan 8.360 nan 0.000 0.432 369 K N 4.674 125.103 120.400 0.049 0.000 2.221 369 K HA 0.460 4.779 4.320 -0.001 0.000 0.258 369 K C -0.617 175.977 176.600 -0.011 0.000 0.944 369 K CA -0.655 55.606 56.287 -0.043 0.000 0.823 369 K CB 1.548 33.991 32.500 -0.095 0.000 1.113 369 K HN 0.465 nan 8.250 nan 0.000 0.431 370 L N 3.357 124.523 121.223 -0.096 0.000 2.346 370 L HA 0.541 4.880 4.340 -0.001 0.000 0.276 370 L C -1.044 175.668 176.870 -0.263 0.000 1.006 370 L CA -1.075 53.755 54.840 -0.016 0.000 0.817 370 L CB 0.775 42.902 42.059 0.112 0.000 1.272 370 L HN 0.531 nan 8.230 nan 0.000 0.421 371 Y N 1.510 121.820 120.300 0.017 0.000 2.562 371 Y HA 0.533 5.082 4.550 -0.001 0.000 0.343 371 Y C -0.065 175.802 175.900 -0.055 0.000 1.025 371 Y CA -0.946 57.138 58.100 -0.027 0.000 1.082 371 Y CB 1.573 40.020 38.460 -0.022 0.000 1.264 371 Y HN 0.291 nan 8.280 nan 0.000 0.478 372 L N 1.756 122.998 121.223 0.030 0.000 2.380 372 L HA 0.231 4.571 4.340 -0.001 0.000 0.273 372 L C 0.305 177.228 176.870 0.087 0.000 1.138 372 L CA -0.214 54.561 54.840 -0.108 0.000 0.832 372 L CB 0.613 42.336 42.059 -0.561 0.000 1.124 372 L HN 0.637 nan 8.230 nan 0.000 0.454 373 V N 2.164 122.208 119.914 0.216 0.000 2.784 373 V HA 0.129 4.248 4.120 -0.001 0.000 0.231 373 V C 0.203 176.432 176.094 0.225 0.000 1.128 373 V CA 0.701 63.109 62.300 0.179 0.000 1.178 373 V CB 0.244 32.147 31.823 0.133 0.000 0.943 373 V HN 0.928 nan 8.190 nan 0.000 0.500 374 K N -0.960 119.581 120.400 0.235 0.000 2.556 374 K HA 0.428 4.747 4.320 -0.001 0.000 0.274 374 K C -1.168 175.219 176.600 -0.356 0.000 0.966 374 K CA -0.825 55.510 56.287 0.080 0.000 0.865 374 K CB 1.382 33.918 32.500 0.060 0.000 1.444 374 K HN 0.139 nan 8.250 nan 0.000 0.433 375 H N 1.035 119.819 119.070 -0.476 0.000 2.848 375 H HA 0.060 4.615 4.556 -0.001 0.000 0.341 375 H C -0.167 174.978 175.328 -0.305 0.000 1.060 375 H CA -0.163 55.472 56.048 -0.689 0.000 1.444 375 H CB 0.926 30.481 29.762 -0.344 0.000 1.446 375 H HN 0.368 nan 8.280 nan 0.000 0.583 376 L N 3.271 124.396 121.223 -0.163 0.000 2.455 376 L HA -0.020 4.319 4.340 -0.001 0.000 0.272 376 L C 0.765 177.710 176.870 0.126 0.000 1.174 376 L CA 0.142 54.971 54.840 -0.018 0.000 0.869 376 L CB 0.450 42.458 42.059 -0.085 0.000 1.130 376 L HN 0.701 nan 8.230 nan 0.000 0.474 377 S N 0.000 115.763 115.700 0.105 0.000 2.498 377 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 377 S CA 0.000 58.247 58.200 0.078 0.000 1.107 377 S CB 0.000 63.223 63.200 0.039 0.000 0.593 377 S HN 0.000 nan 8.310 nan 0.000 0.517