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 1f9e_1_J DATA FIRST_RESID 318 DATA SEQUENCE TRYIPDEADF LLGMATVNNC VSYRNPAEGT WYIQSLCQSL RERCRGDDIL DATA SEQUENCE TILTEVNYEV SNXNMGKQMP QPTXFTLRKK LVFPS 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 318 T HA 0.000 nan 4.350 nan 0.000 0.228 318 T C 0.000 174.754 174.700 0.090 0.000 1.109 318 T CA 0.000 62.149 62.100 0.081 0.000 1.349 318 T CB 0.000 68.927 68.868 0.099 0.000 0.612 319 R N 1.542 122.131 120.500 0.148 0.000 2.774 319 R HA 0.682 5.022 4.340 -0.000 0.000 0.272 319 R C -1.602 174.918 176.300 0.366 0.000 1.000 319 R CA -0.903 55.289 56.100 0.153 0.000 0.906 319 R CB 1.502 31.851 30.300 0.083 0.000 1.227 319 R HN 0.612 nan 8.270 nan 0.000 0.468 320 Y N 2.845 123.154 120.300 0.015 0.000 2.361 320 Y HA 0.489 5.039 4.550 -0.000 0.000 0.332 320 Y C 0.521 176.433 175.900 0.021 0.000 1.101 320 Y CA -1.311 56.800 58.100 0.017 0.000 1.137 320 Y CB 1.283 39.753 38.460 0.016 0.000 1.207 320 Y HN 0.458 nan 8.280 nan 0.000 0.463 321 I N 1.397 122.053 120.570 0.144 0.000 2.934 321 I HA 0.715 4.885 4.170 -0.000 0.000 0.306 321 I C -2.601 173.552 176.117 0.060 0.000 1.110 321 I CA -2.554 58.800 61.300 0.091 0.000 1.019 321 I CB 2.085 40.126 38.000 0.068 0.000 1.227 321 I HN 0.309 nan 8.210 nan 0.000 0.434 322 P HA 0.082 nan 4.420 nan 0.000 0.269 322 P C -0.080 177.249 177.300 0.049 0.000 1.209 322 P CA 0.108 63.237 63.100 0.049 0.000 0.776 322 P CB 0.987 32.717 31.700 0.050 0.000 0.876 323 D N 1.537 121.956 120.400 0.033 0.000 2.133 323 D HA -0.216 4.424 4.640 -0.000 0.000 0.192 323 D C 0.956 177.322 176.300 0.111 0.000 1.001 323 D CA 1.604 55.630 54.000 0.044 0.000 0.844 323 D CB 0.051 40.864 40.800 0.022 0.000 0.944 323 D HN 0.524 nan 8.370 nan 0.000 0.447 324 E N -0.274 119.984 120.200 0.097 0.000 2.403 324 E HA 0.307 4.657 4.350 -0.000 0.000 0.188 324 E C 0.335 177.095 176.600 0.267 0.000 1.056 324 E CA -0.357 56.125 56.400 0.137 0.000 0.892 324 E CB 0.527 30.199 29.700 -0.046 0.000 1.049 324 E HN 0.268 nan 8.360 nan 0.000 0.465 325 A N 1.678 124.633 122.820 0.224 0.000 2.310 325 A HA 0.038 4.358 4.320 -0.000 0.000 0.260 325 A C 0.376 178.111 177.584 0.252 0.000 1.112 325 A CA -0.208 51.950 52.037 0.203 0.000 0.804 325 A CB 0.165 19.236 19.000 0.117 0.000 1.081 325 A HN 0.389 nan 8.150 nan 0.000 0.499 326 D N -1.611 118.891 120.400 0.171 0.000 2.686 326 D HA -0.173 4.467 4.640 -0.000 0.000 0.235 326 D C -0.864 175.453 176.300 0.027 0.000 1.160 326 D CA 1.281 55.334 54.000 0.088 0.000 0.645 326 D CB -1.389 39.408 40.800 -0.006 0.000 1.039 326 D HN 0.337 nan 8.370 nan 0.000 0.423 327 F N -0.158 119.848 119.950 0.093 0.000 2.538 327 F HA 0.589 5.116 4.527 -0.000 0.000 0.325 327 F C 0.222 176.104 175.800 0.137 0.000 1.066 327 F CA -1.140 56.917 58.000 0.094 0.000 0.946 327 F CB 1.672 40.716 39.000 0.074 0.000 1.199 327 F HN -0.055 nan 8.300 nan 0.000 0.473 328 L N 4.991 126.410 121.223 0.325 0.000 2.491 328 L HA 0.563 4.903 4.340 -0.000 0.000 0.267 328 L C -2.153 174.862 176.870 0.243 0.000 0.971 328 L CA -0.723 54.273 54.840 0.260 0.000 0.857 328 L CB 1.301 43.447 42.059 0.145 0.000 1.226 328 L HN 0.464 nan 8.230 nan 0.000 0.408 329 L N 4.700 126.063 121.223 0.233 0.000 2.296 329 L HA 0.918 5.258 4.340 -0.000 0.000 0.286 329 L C 0.080 177.049 176.870 0.165 0.000 1.023 329 L CA -0.078 54.871 54.840 0.182 0.000 0.812 329 L CB 1.580 43.720 42.059 0.135 0.000 1.223 329 L HN 0.740 nan 8.230 nan 0.000 0.421 330 G N 6.382 115.286 108.800 0.173 0.000 2.788 330 G HA2 0.454 4.414 3.960 -0.000 0.000 0.327 330 G HA3 0.454 4.414 3.960 -0.000 0.000 0.327 330 G C -0.315 174.665 174.900 0.134 0.000 1.249 330 G CA -0.617 44.606 45.100 0.205 0.000 1.063 330 G HN 0.434 nan 8.290 nan 0.000 0.497 331 M N 1.882 121.473 119.600 -0.016 0.000 2.250 331 M HA 0.290 4.770 4.480 -0.000 0.000 0.344 331 M C 1.375 177.358 176.300 -0.529 0.000 1.150 331 M CA -0.688 54.518 55.300 -0.157 0.000 1.147 331 M CB 1.479 34.017 32.600 -0.103 0.000 1.498 331 M HN 0.464 nan 8.290 nan 0.000 0.461 332 A N 1.923 124.373 122.820 -0.618 0.000 2.123 332 A HA 0.099 4.419 4.320 -0.000 0.000 0.214 332 A C 0.993 178.315 177.584 -0.436 0.000 1.152 332 A CA 1.110 52.584 52.037 -0.938 0.000 0.728 332 A CB 0.091 18.845 19.000 -0.411 0.000 0.814 332 A HN 0.775 nan 8.150 nan 0.000 0.464 333 T N -1.196 113.196 114.554 -0.271 0.000 2.889 333 T HA 0.466 4.816 4.350 -0.000 0.000 0.315 333 T C -0.291 174.341 174.700 -0.114 0.000 1.291 333 T CA -0.031 61.972 62.100 -0.161 0.000 1.028 333 T CB 1.010 69.786 68.868 -0.153 0.000 1.235 333 T HN 0.742 nan 8.240 nan 0.000 0.491 334 V N 2.824 122.694 119.914 -0.074 0.000 3.376 334 V HA 0.397 4.517 4.120 -0.000 0.000 0.303 334 V C 1.013 177.073 176.094 -0.056 0.000 1.100 334 V CA -0.746 61.523 62.300 -0.051 0.000 1.126 334 V CB 0.027 31.832 31.823 -0.030 0.000 1.085 334 V HN 1.021 nan 8.190 nan 0.000 0.480 335 N N 1.083 119.756 118.700 -0.045 0.000 2.416 335 N HA 0.052 4.792 4.740 -0.000 0.000 0.246 335 N C 0.530 176.014 175.510 -0.044 0.000 1.260 335 N CA 0.745 53.768 53.050 -0.045 0.000 0.897 335 N CB -0.009 38.457 38.487 -0.036 0.000 1.110 335 N HN 0.950 nan 8.380 nan 0.000 0.439 336 N N -0.910 117.761 118.700 -0.048 0.000 2.936 336 N HA -0.187 4.553 4.740 -0.000 0.000 0.236 336 N C -1.213 174.263 175.510 -0.057 0.000 0.930 336 N CA 0.944 53.967 53.050 -0.046 0.000 0.966 336 N CB -1.205 37.262 38.487 -0.034 0.000 1.090 336 N HN 0.330 nan 8.380 nan 0.000 0.592 337 C N -0.513 118.743 119.300 -0.072 0.000 2.668 337 C HA 0.828 5.288 4.460 -0.000 0.000 0.355 337 C C 0.893 175.794 174.990 -0.148 0.000 1.277 337 C CA -0.941 58.021 59.018 -0.094 0.000 1.787 337 C CB 1.253 28.947 27.740 -0.075 0.000 2.233 337 C HN 0.221 nan 8.230 nan 0.000 0.495 338 V N 0.915 120.700 119.914 -0.215 0.000 2.863 338 V HA 0.859 4.979 4.120 -0.000 0.000 0.307 338 V C -0.085 175.719 176.094 -0.482 0.000 1.061 338 V CA -0.092 61.999 62.300 -0.348 0.000 1.024 338 V CB 1.398 32.954 31.823 -0.445 0.000 1.049 338 V HN 1.034 nan 8.190 nan 0.000 0.471 339 S N 1.854 117.235 115.700 -0.532 0.000 2.566 339 S HA 0.787 5.257 4.470 -0.000 0.000 0.298 339 S C -1.238 172.897 174.600 -0.775 0.000 1.083 339 S CA -0.681 57.199 58.200 -0.532 0.000 0.978 339 S CB 1.369 64.408 63.200 -0.268 0.000 1.073 339 S HN 0.701 nan 8.310 nan 0.000 0.491 340 Y N 0.538 120.447 120.300 -0.652 0.000 2.387 340 Y HA 0.650 5.200 4.550 -0.000 0.000 0.336 340 Y C 0.668 176.269 175.900 -0.498 0.000 1.067 340 Y CA -0.777 56.842 58.100 -0.801 0.000 1.114 340 Y CB 1.408 38.842 38.460 -1.711 0.000 1.208 340 Y HN 0.696 nan 8.280 nan 0.000 0.458 341 R N 3.078 123.528 120.500 -0.084 0.000 2.502 341 R HA 0.279 4.619 4.340 -0.000 0.000 0.300 341 R C -1.448 174.910 176.300 0.097 0.000 0.984 341 R CA -0.558 55.557 56.100 0.026 0.000 0.882 341 R CB 0.990 31.294 30.300 0.005 0.000 1.180 341 R HN 0.809 nan 8.270 nan 0.000 0.444 342 N N 5.521 124.315 118.700 0.157 0.000 2.457 342 N HA 0.181 4.921 4.740 -0.000 0.000 0.250 342 N C -2.030 173.541 175.510 0.103 0.000 0.982 342 N CA -1.760 51.383 53.050 0.156 0.000 0.941 342 N CB 1.928 40.540 38.487 0.208 0.000 1.120 342 N HN 0.381 nan 8.380 nan 0.000 0.505 343 P HA -0.146 nan 4.420 nan 0.000 0.217 343 P C 0.621 177.953 177.300 0.052 0.000 1.148 343 P CA 1.301 64.435 63.100 0.055 0.000 0.834 343 P CB 0.331 32.059 31.700 0.046 0.000 0.783 344 A N -0.598 122.257 122.820 0.058 0.000 2.132 344 A HA -0.044 4.276 4.320 -0.000 0.000 0.213 344 A C 1.458 179.074 177.584 0.052 0.000 1.154 344 A CA 0.912 52.978 52.037 0.048 0.000 0.753 344 A CB -0.404 18.622 19.000 0.043 0.000 0.826 344 A HN 0.378 nan 8.150 nan 0.000 0.469 345 E N -2.308 117.934 120.200 0.070 0.000 2.744 345 E HA 0.436 4.786 4.350 -0.000 0.000 0.210 345 E C 0.591 177.243 176.600 0.086 0.000 0.950 345 E CA 0.012 56.454 56.400 0.069 0.000 1.282 345 E CB -0.165 29.574 29.700 0.065 0.000 1.123 345 E HN 0.867 nan 8.360 nan 0.000 0.544 346 G N 1.773 110.632 108.800 0.098 0.000 2.549 346 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.404 346 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.404 346 G C -0.029 174.965 174.900 0.158 0.000 1.292 346 G CA -0.477 44.685 45.100 0.104 0.000 0.935 346 G HN 0.452 nan 8.290 nan 0.000 0.512 347 T N -1.765 112.880 114.554 0.151 0.000 2.910 347 T HA 0.419 4.769 4.350 -0.000 0.000 0.293 347 T C 1.222 176.123 174.700 0.336 0.000 1.015 347 T CA 0.619 62.833 62.100 0.190 0.000 1.094 347 T CB 1.158 70.110 68.868 0.140 0.000 0.968 347 T HN 0.690 nan 8.240 nan 0.000 0.521 348 W N 0.424 121.819 121.300 0.158 0.000 2.338 348 W HA -0.054 4.606 4.660 0.000 0.000 0.304 348 W C 2.150 178.777 176.519 0.179 0.000 1.212 348 W CA 0.429 57.867 57.345 0.155 0.000 1.264 348 W CB -1.550 28.022 29.460 0.186 0.000 1.142 348 W HN 0.895 nan 8.180 nan 0.000 0.512 349 Y N 0.851 121.332 120.300 0.303 0.000 2.070 349 Y HA -0.251 4.299 4.550 -0.000 0.000 0.279 349 Y C 2.398 178.381 175.900 0.138 0.000 1.134 349 Y CA 1.732 59.945 58.100 0.188 0.000 1.113 349 Y CB -1.037 37.498 38.460 0.124 0.000 0.981 349 Y HN -0.272 nan 8.280 nan 0.000 0.487 350 I N 0.445 121.012 120.570 -0.004 0.000 2.118 350 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 350 I C 2.349 178.422 176.117 -0.074 0.000 1.070 350 I CA 1.518 62.742 61.300 -0.127 0.000 1.327 350 I CB -1.560 36.439 38.000 -0.002 0.000 1.034 350 I HN 0.356 nan 8.210 nan 0.000 0.405 351 Q N 0.278 120.094 119.800 0.027 0.000 2.045 351 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 351 Q C 2.482 178.484 176.000 0.004 0.000 0.991 351 Q CA 2.133 57.955 55.803 0.031 0.000 0.851 351 Q CB -0.880 27.904 28.738 0.078 0.000 0.911 351 Q HN 0.462 nan 8.270 nan 0.000 0.418 352 S N 0.366 116.079 115.700 0.022 0.000 2.359 352 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 352 S C 1.891 176.464 174.600 -0.046 0.000 1.035 352 S CA 1.177 59.383 58.200 0.011 0.000 1.018 352 S CB -0.302 62.944 63.200 0.077 0.000 0.876 352 S HN 0.304 nan 8.310 nan 0.000 0.448 353 L N 1.746 122.881 121.223 -0.147 0.000 1.990 353 L HA -0.115 4.225 4.340 -0.000 0.000 0.213 353 L C 2.519 179.337 176.870 -0.087 0.000 1.072 353 L CA 2.164 56.893 54.840 -0.185 0.000 0.755 353 L CB -1.458 40.371 42.059 -0.382 0.000 0.889 353 L HN 0.491 nan 8.230 nan 0.000 0.432 354 C N -0.551 118.706 119.300 -0.073 0.000 2.436 354 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 354 C C 2.673 177.651 174.990 -0.020 0.000 1.241 354 C CA 0.955 59.952 59.018 -0.035 0.000 1.721 354 C CB -0.967 26.756 27.740 -0.028 0.000 2.043 354 C HN 0.638 nan 8.230 nan 0.000 0.472 355 Q N 0.343 120.131 119.800 -0.020 0.000 2.029 355 Q HA -0.255 4.085 4.340 -0.000 0.000 0.209 355 Q C 2.471 178.462 176.000 -0.015 0.000 0.999 355 Q CA 2.168 57.963 55.803 -0.015 0.000 0.857 355 Q CB -0.552 28.177 28.738 -0.014 0.000 0.926 355 Q HN 0.678 nan 8.270 nan 0.000 0.415 356 S N 0.363 116.052 115.700 -0.018 0.000 2.359 356 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 356 S C 1.953 176.548 174.600 -0.007 0.000 1.035 356 S CA 0.979 59.169 58.200 -0.016 0.000 1.018 356 S CB -0.275 62.917 63.200 -0.013 0.000 0.876 356 S HN 0.281 nan 8.310 nan 0.000 0.448 357 L N 0.723 121.946 121.223 0.000 0.000 1.989 357 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 357 L C 2.964 179.850 176.870 0.025 0.000 1.071 357 L CA 1.709 56.565 54.840 0.027 0.000 0.749 357 L CB -0.435 41.650 42.059 0.043 0.000 0.890 357 L HN 0.298 nan 8.230 nan 0.000 0.431 358 R N -0.111 120.395 120.500 0.010 0.000 2.105 358 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 358 R C 2.081 178.383 176.300 0.003 0.000 1.135 358 R CA 1.845 57.949 56.100 0.006 0.000 0.967 358 R CB -0.168 30.131 30.300 -0.002 0.000 0.861 358 R HN 0.609 nan 8.270 nan 0.000 0.442 359 E N -0.658 119.539 120.200 -0.004 0.000 2.400 359 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 359 E C 1.712 178.306 176.600 -0.010 0.000 1.012 359 E CA 0.012 56.406 56.400 -0.009 0.000 0.875 359 E CB 0.200 29.889 29.700 -0.017 0.000 0.859 359 E HN 0.082 nan 8.360 nan 0.000 0.498 360 R N 0.820 121.316 120.500 -0.007 0.000 2.062 360 R HA 0.125 4.465 4.340 -0.000 0.000 0.218 360 R C 1.727 178.025 176.300 -0.003 0.000 1.161 360 R CA 0.770 56.864 56.100 -0.011 0.000 0.994 360 R CB -0.901 29.388 30.300 -0.018 0.000 0.888 360 R HN 0.182 nan 8.270 nan 0.000 0.442 361 C N 2.519 121.829 119.300 0.016 0.000 2.458 361 C HA -0.026 4.434 4.460 -0.000 0.000 0.341 361 C C 1.242 176.249 174.990 0.028 0.000 1.536 361 C CA 0.115 59.156 59.018 0.038 0.000 1.442 361 C CB -2.505 25.296 27.740 0.101 0.000 1.462 361 C HN 0.453 nan 8.230 nan 0.000 0.623 362 R N -0.107 120.392 120.500 -0.002 0.000 3.832 362 R HA -0.301 4.039 4.340 -0.000 0.000 0.247 362 R C 1.575 177.869 176.300 -0.011 0.000 1.252 362 R CA 1.116 57.211 56.100 -0.008 0.000 0.896 362 R CB -1.406 28.886 30.300 -0.013 0.000 1.167 362 R HN 0.853 nan 8.270 nan 0.000 0.567 363 G N -0.290 108.505 108.800 -0.008 0.000 2.136 363 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 363 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 363 G C -0.303 174.577 174.900 -0.034 0.000 0.989 363 G CA 0.129 45.220 45.100 -0.015 0.000 0.682 363 G HN 0.390 nan 8.290 nan 0.000 0.522 364 D N 1.181 121.558 120.400 -0.038 0.000 2.372 364 D HA 0.293 4.933 4.640 -0.000 0.000 0.243 364 D C 0.658 176.901 176.300 -0.095 0.000 1.121 364 D CA 0.141 54.107 54.000 -0.056 0.000 0.898 364 D CB 0.980 41.751 40.800 -0.048 0.000 1.202 364 D HN 0.486 nan 8.370 nan 0.000 0.428 365 D N 1.979 122.312 120.400 -0.111 0.000 2.344 365 D HA -0.072 4.568 4.640 -0.000 0.000 0.244 365 D C 1.195 177.377 176.300 -0.196 0.000 1.134 365 D CA -0.624 53.275 54.000 -0.167 0.000 0.930 365 D CB 1.256 41.969 40.800 -0.145 0.000 1.175 365 D HN 0.112 nan 8.370 nan 0.000 0.437 366 I N 1.997 122.396 120.570 -0.285 0.000 2.226 366 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 366 I C 2.162 178.170 176.117 -0.182 0.000 1.100 366 I CA 0.872 62.013 61.300 -0.265 0.000 1.374 366 I CB -0.380 37.403 38.000 -0.361 0.000 1.057 366 I HN 0.553 nan 8.210 nan 0.000 0.413 367 L N -0.217 120.872 121.223 -0.223 0.000 2.017 367 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 367 L C 2.454 179.263 176.870 -0.103 0.000 1.073 367 L CA 1.716 56.431 54.840 -0.208 0.000 0.745 367 L CB -1.050 40.816 42.059 -0.322 0.000 0.894 367 L HN 0.193 nan 8.230 nan 0.000 0.432 368 T N 0.421 114.917 114.554 -0.096 0.000 2.652 368 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 368 T C 1.888 176.568 174.700 -0.033 0.000 1.039 368 T CA 1.696 63.765 62.100 -0.051 0.000 1.153 368 T CB -0.287 68.548 68.868 -0.055 0.000 0.863 368 T HN 0.194 nan 8.240 nan 0.000 0.428 369 I N 0.705 121.246 120.570 -0.049 0.000 2.151 369 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 369 I C 2.371 178.492 176.117 0.006 0.000 1.080 369 I CA 1.351 62.635 61.300 -0.027 0.000 1.339 369 I CB -0.508 37.468 38.000 -0.041 0.000 1.039 369 I HN 0.196 nan 8.210 nan 0.000 0.409 370 L N 0.047 121.275 121.223 0.007 0.000 2.079 370 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 370 L C 2.648 179.573 176.870 0.092 0.000 1.081 370 L CA 1.527 56.406 54.840 0.065 0.000 0.752 370 L CB -0.765 41.331 42.059 0.061 0.000 0.896 370 L HN 0.305 nan 8.230 nan 0.000 0.433 371 T N -1.127 113.465 114.554 0.063 0.000 2.746 371 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 371 T C 1.760 176.530 174.700 0.118 0.000 1.039 371 T CA 1.536 63.688 62.100 0.088 0.000 1.142 371 T CB -0.118 68.789 68.868 0.065 0.000 0.866 371 T HN 0.374 nan 8.240 nan 0.000 0.444 372 E N 0.429 120.676 120.200 0.079 0.000 2.118 372 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 372 E C 2.131 178.798 176.600 0.112 0.000 0.992 372 E CA 0.926 57.366 56.400 0.067 0.000 0.804 372 E CB -0.055 29.643 29.700 -0.003 0.000 0.741 372 E HN 0.283 nan 8.360 nan 0.000 0.458 373 V N 1.690 121.673 119.914 0.115 0.000 2.343 373 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 373 V C 2.085 178.305 176.094 0.211 0.000 1.051 373 V CA 1.801 64.193 62.300 0.154 0.000 1.036 373 V CB -0.687 31.241 31.823 0.175 0.000 0.654 373 V HN 0.315 nan 8.190 nan 0.000 0.451 374 N N -0.509 118.311 118.700 0.200 0.000 2.069 374 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 374 N C 1.746 177.371 175.510 0.191 0.000 1.031 374 N CA 1.830 54.989 53.050 0.181 0.000 0.852 374 N CB -0.524 38.047 38.487 0.140 0.000 1.018 374 N HN 0.608 nan 8.380 nan 0.000 0.423 375 Y N 2.464 122.801 120.300 0.062 0.000 2.049 375 Y HA -0.205 4.345 4.550 -0.000 0.000 0.277 375 Y C 2.226 178.148 175.900 0.037 0.000 1.143 375 Y CA 1.655 59.779 58.100 0.041 0.000 1.115 375 Y CB -0.543 37.933 38.460 0.027 0.000 0.975 375 Y HN 0.002 nan 8.280 nan 0.000 0.487 376 E N -0.177 120.272 120.200 0.415 0.000 2.065 376 E HA -0.202 4.148 4.350 -0.000 0.000 0.201 376 E C 2.362 179.049 176.600 0.144 0.000 1.016 376 E CA 1.929 58.473 56.400 0.240 0.000 0.818 376 E CB -0.905 28.864 29.700 0.115 0.000 0.749 376 E HN 0.440 nan 8.360 nan 0.000 0.453 377 V N 1.284 121.303 119.914 0.174 0.000 2.759 377 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 377 V C 2.307 178.498 176.094 0.160 0.000 1.080 377 V CA 1.476 63.895 62.300 0.198 0.000 1.101 377 V CB -0.430 31.589 31.823 0.327 0.000 0.698 377 V HN 0.136 nan 8.190 nan 0.000 0.477 378 S N -0.049 115.719 115.700 0.114 0.000 2.387 378 S HA -0.045 4.425 4.470 -0.000 0.000 0.226 378 S C 1.021 175.625 174.600 0.006 0.000 1.026 378 S CA 0.606 58.840 58.200 0.057 0.000 0.972 378 S CB -0.265 62.923 63.200 -0.021 0.000 0.814 378 S HN 0.651 nan 8.310 nan 0.000 0.477 382 M N 0.965 120.594 119.600 0.048 0.000 2.302 382 M HA -0.178 4.302 4.480 -0.000 0.000 0.200 382 M C -0.232 176.112 176.300 0.073 0.000 0.366 382 M CA 0.832 56.160 55.300 0.047 0.000 0.440 382 M CB -1.132 31.490 32.600 0.036 0.000 1.475 382 M HN 0.241 nan 8.290 nan 0.000 0.905 383 G N 1.151 110.014 108.800 0.105 0.000 2.509 383 G HA2 0.804 4.764 3.960 -0.000 0.000 0.328 383 G HA3 0.804 4.764 3.960 -0.000 0.000 0.328 383 G C -0.859 174.177 174.900 0.227 0.000 1.194 383 G CA -0.711 44.492 45.100 0.172 0.000 0.967 383 G HN 0.425 nan 8.290 nan 0.000 0.488 384 K N -0.970 119.603 120.400 0.288 0.000 2.430 384 K HA 0.498 4.818 4.320 -0.000 0.000 0.268 384 K C -1.170 175.669 176.600 0.398 0.000 1.043 384 K CA -0.801 55.706 56.287 0.367 0.000 0.899 384 K CB 2.473 35.103 32.500 0.218 0.000 1.472 384 K HN 0.508 nan 8.250 nan 0.000 0.451 385 Q N 1.383 121.445 119.800 0.437 0.000 2.323 385 Q HA 0.492 4.832 4.340 -0.000 0.000 0.271 385 Q C -1.823 174.300 176.000 0.206 0.000 1.048 385 Q CA -0.776 55.200 55.803 0.288 0.000 0.792 385 Q CB 1.833 30.792 28.738 0.367 0.000 1.280 385 Q HN 0.477 nan 8.270 nan 0.000 0.441 386 M N 5.762 125.419 119.600 0.094 0.000 2.018 386 M HA 0.502 4.982 4.480 -0.000 0.000 0.311 386 M C -2.652 173.653 176.300 0.007 0.000 0.928 386 M CA -2.001 53.337 55.300 0.063 0.000 0.911 386 M CB 1.697 34.322 32.600 0.041 0.000 1.447 386 M HN 0.321 nan 8.290 nan 0.000 0.407 387 P HA 0.172 nan 4.420 nan 0.000 0.272 387 P C -1.623 175.652 177.300 -0.041 0.000 1.223 387 P CA -0.183 62.860 63.100 -0.094 0.000 0.784 387 P CB 0.509 32.202 31.700 -0.011 0.000 0.923 388 Q N 2.547 122.304 119.800 -0.072 0.000 3.147 388 Q HA 0.268 4.608 4.340 -0.000 0.000 0.224 388 Q C -2.697 173.322 176.000 0.031 0.000 0.901 388 Q CA -1.821 53.979 55.803 -0.005 0.000 0.729 388 Q CB 1.262 29.990 28.738 -0.017 0.000 1.363 388 Q HN 0.296 nan 8.270 nan 0.000 0.467 389 P HA 0.270 nan 4.420 nan 0.000 0.274 389 P C -0.649 176.758 177.300 0.179 0.000 1.231 389 P CA 0.022 63.210 63.100 0.146 0.000 0.790 389 P CB 1.804 33.608 31.700 0.173 0.000 0.951 393 T N -0.511 114.218 114.554 0.292 0.000 3.200 393 T HA 0.397 4.747 4.350 -0.000 0.000 0.284 393 T C 0.127 174.991 174.700 0.274 0.000 1.009 393 T CA -0.211 61.999 62.100 0.184 0.000 0.907 393 T CB -0.356 68.611 68.868 0.165 0.000 1.120 393 T HN 0.655 nan 8.240 nan 0.000 0.534 394 L N 1.807 123.280 121.223 0.417 0.000 2.578 394 L HA 0.230 4.570 4.340 -0.000 0.000 0.279 394 L C 1.453 178.455 176.870 0.219 0.000 1.227 394 L CA 0.113 55.108 54.840 0.259 0.000 0.900 394 L CB 0.374 42.522 42.059 0.150 0.000 1.144 394 L HN 0.231 nan 8.230 nan 0.000 0.496 395 R N 2.100 122.675 120.500 0.126 0.000 2.397 395 R HA 0.236 4.576 4.340 -0.000 0.000 0.241 395 R C -0.230 176.109 176.300 0.065 0.000 0.914 395 R CA 0.042 56.202 56.100 0.099 0.000 1.071 395 R CB 0.488 30.835 30.300 0.078 0.000 1.116 395 R HN 0.583 nan 8.270 nan 0.000 0.524 396 K N 0.092 120.519 120.400 0.044 0.000 2.499 396 K HA 0.356 4.676 4.320 -0.000 0.000 0.277 396 K C -0.926 175.659 176.600 -0.025 0.000 1.025 396 K CA -0.973 55.321 56.287 0.012 0.000 0.900 396 K CB 1.910 34.413 32.500 0.005 0.000 1.494 396 K HN -0.209 nan 8.250 nan 0.000 0.442 397 K N 1.550 121.923 120.400 -0.045 0.000 2.276 397 K HA 0.191 4.511 4.320 -0.000 0.000 0.283 397 K C -0.701 175.829 176.600 -0.117 0.000 1.044 397 K CA -0.526 55.706 56.287 -0.091 0.000 0.944 397 K CB 0.563 33.017 32.500 -0.078 0.000 1.012 397 K HN 0.256 nan 8.250 nan 0.000 0.472 398 L N 5.098 126.210 121.223 -0.186 0.000 2.262 398 L HA 0.308 4.648 4.340 -0.000 0.000 0.288 398 L C -0.916 175.718 176.870 -0.394 0.000 1.035 398 L CA -0.349 54.340 54.840 -0.252 0.000 0.820 398 L CB 1.248 43.138 42.059 -0.283 0.000 1.204 398 L HN 0.339 nan 8.230 nan 0.000 0.424 399 V N 6.123 125.853 119.914 -0.307 0.000 2.680 399 V HA 0.585 4.705 4.120 -0.000 0.000 0.309 399 V C -1.180 174.824 176.094 -0.151 0.000 1.052 399 V CA -0.470 61.654 62.300 -0.293 0.000 0.908 399 V CB 1.922 33.671 31.823 -0.123 0.000 1.001 399 V HN 0.555 nan 8.190 nan 0.000 0.431 400 F N 7.206 127.141 119.950 -0.025 0.000 2.319 400 F HA 0.501 5.028 4.527 -0.000 0.000 0.356 400 F C -1.799 173.989 175.800 -0.020 0.000 1.100 400 F CA -3.316 54.671 58.000 -0.023 0.000 1.220 400 F CB 0.278 39.264 39.000 -0.024 0.000 1.506 400 F HN 0.391 nan 8.300 nan 0.000 0.512 401 P HA 0.055 nan 4.420 nan 0.000 0.267 401 P C 0.013 177.353 177.300 0.067 0.000 1.200 401 P CA 0.239 63.389 63.100 0.082 0.000 0.772 401 P CB 1.744 33.478 31.700 0.056 0.000 0.855 402 S N 0.000 115.725 115.700 0.041 0.000 2.498 402 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 402 S CA 0.000 58.215 58.200 0.024 0.000 1.107 402 S CB 0.000 63.214 63.200 0.023 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517