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_D 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 0.000 174.757 174.700 0.094 0.000 1.109 318 T CA 0.000 62.141 62.100 0.069 0.000 1.349 318 T CB 0.000 68.904 68.868 0.059 0.000 0.612 319 R N -0.274 120.291 120.500 0.109 0.000 2.606 319 R HA 0.826 5.166 4.340 -0.001 0.000 0.249 319 R C -1.090 175.426 176.300 0.358 0.000 1.127 319 R CA -0.894 55.282 56.100 0.127 0.000 1.133 319 R CB 0.801 31.142 30.300 0.068 0.000 1.243 319 R HN 0.068 nan 8.270 nan 0.000 0.558 320 Y N 0.281 120.590 120.300 0.014 0.000 2.420 320 Y HA 0.519 5.069 4.550 -0.001 0.000 0.334 320 Y C 0.468 176.380 175.900 0.021 0.000 1.094 320 Y CA -1.930 56.180 58.100 0.017 0.000 1.126 320 Y CB 1.442 39.912 38.460 0.016 0.000 1.217 320 Y HN 0.577 nan 8.280 nan 0.000 0.462 321 I N 1.175 121.829 120.570 0.141 0.000 2.934 321 I HA 0.724 4.893 4.170 -0.001 0.000 0.306 321 I C -2.601 173.550 176.117 0.058 0.000 1.110 321 I CA -2.538 58.816 61.300 0.090 0.000 1.019 321 I CB 2.068 40.108 38.000 0.066 0.000 1.227 321 I HN 0.312 nan 8.210 nan 0.000 0.434 322 P HA 0.086 nan 4.420 nan 0.000 0.269 322 P C -0.082 177.247 177.300 0.049 0.000 1.209 322 P CA 0.107 63.236 63.100 0.048 0.000 0.776 322 P CB 0.999 32.728 31.700 0.049 0.000 0.876 323 D N 1.594 122.014 120.400 0.033 0.000 2.157 323 D HA -0.216 4.423 4.640 -0.001 0.000 0.191 323 D C 0.915 177.282 176.300 0.111 0.000 1.004 323 D CA 1.597 55.624 54.000 0.044 0.000 0.854 323 D CB 0.067 40.880 40.800 0.022 0.000 0.936 323 D HN 0.530 nan 8.370 nan 0.000 0.446 324 E N -0.312 119.946 120.200 0.096 0.000 2.368 324 E HA 0.322 4.671 4.350 -0.001 0.000 0.188 324 E C 0.301 177.058 176.600 0.262 0.000 1.061 324 E CA -0.376 56.105 56.400 0.135 0.000 0.933 324 E CB 0.571 30.242 29.700 -0.049 0.000 1.091 324 E HN 0.262 nan 8.360 nan 0.000 0.458 325 A N 1.668 124.622 122.820 0.223 0.000 2.310 325 A HA 0.049 4.369 4.320 -0.001 0.000 0.260 325 A C 0.369 178.105 177.584 0.254 0.000 1.112 325 A CA -0.233 51.926 52.037 0.202 0.000 0.804 325 A CB 0.164 19.234 19.000 0.117 0.000 1.081 325 A HN 0.393 nan 8.150 nan 0.000 0.499 326 D N -1.587 118.916 120.400 0.171 0.000 2.686 326 D HA -0.173 4.467 4.640 -0.001 0.000 0.235 326 D C -0.859 175.458 176.300 0.028 0.000 1.160 326 D CA 1.274 55.327 54.000 0.089 0.000 0.645 326 D CB -1.388 39.409 40.800 -0.005 0.000 1.039 326 D HN 0.331 nan 8.370 nan 0.000 0.423 327 F N -0.180 119.825 119.950 0.091 0.000 2.538 327 F HA 0.597 5.123 4.527 -0.001 0.000 0.325 327 F C 0.235 176.116 175.800 0.135 0.000 1.066 327 F CA -1.139 56.916 58.000 0.093 0.000 0.946 327 F CB 1.654 40.698 39.000 0.073 0.000 1.199 327 F HN -0.056 nan 8.300 nan 0.000 0.473 328 L N 4.792 126.211 121.223 0.327 0.000 2.504 328 L HA 0.552 4.891 4.340 -0.001 0.000 0.265 328 L C -2.144 174.871 176.870 0.241 0.000 0.975 328 L CA -0.720 54.274 54.840 0.256 0.000 0.864 328 L CB 1.271 43.415 42.059 0.142 0.000 1.212 328 L HN 0.459 nan 8.230 nan 0.000 0.416 329 L N 4.671 126.034 121.223 0.232 0.000 2.287 329 L HA 0.916 5.256 4.340 -0.001 0.000 0.287 329 L C 0.079 177.048 176.870 0.164 0.000 1.022 329 L CA -0.097 54.852 54.840 0.182 0.000 0.814 329 L CB 1.566 43.706 42.059 0.136 0.000 1.217 329 L HN 0.735 nan 8.230 nan 0.000 0.420 330 G N 6.385 115.289 108.800 0.172 0.000 2.788 330 G HA2 0.461 4.420 3.960 -0.001 0.000 0.327 330 G HA3 0.461 4.420 3.960 -0.001 0.000 0.327 330 G C -0.328 174.653 174.900 0.135 0.000 1.249 330 G CA -0.616 44.606 45.100 0.205 0.000 1.063 330 G HN 0.435 nan 8.290 nan 0.000 0.497 331 M N 1.896 121.487 119.600 -0.014 0.000 2.250 331 M HA 0.302 4.782 4.480 -0.001 0.000 0.344 331 M C 1.351 177.333 176.300 -0.531 0.000 1.150 331 M CA -0.708 54.499 55.300 -0.154 0.000 1.147 331 M CB 1.510 34.050 32.600 -0.101 0.000 1.498 331 M HN 0.468 nan 8.290 nan 0.000 0.461 332 A N 1.879 124.328 122.820 -0.618 0.000 2.123 332 A HA 0.105 4.425 4.320 -0.001 0.000 0.214 332 A C 0.990 178.313 177.584 -0.435 0.000 1.152 332 A CA 1.064 52.533 52.037 -0.946 0.000 0.728 332 A CB 0.107 18.855 19.000 -0.420 0.000 0.814 332 A HN 0.770 nan 8.150 nan 0.000 0.464 333 T N -1.151 113.241 114.554 -0.270 0.000 2.894 333 T HA 0.470 4.820 4.350 -0.001 0.000 0.309 333 T C -0.286 174.346 174.700 -0.113 0.000 1.208 333 T CA -0.027 61.977 62.100 -0.160 0.000 1.016 333 T CB 1.039 69.815 68.868 -0.152 0.000 1.192 333 T HN 0.728 nan 8.240 nan 0.000 0.491 334 V N 2.804 122.674 119.914 -0.073 0.000 3.376 334 V HA 0.393 4.513 4.120 -0.001 0.000 0.303 334 V C 1.013 177.074 176.094 -0.055 0.000 1.100 334 V CA -0.764 61.506 62.300 -0.051 0.000 1.126 334 V CB 0.030 31.835 31.823 -0.029 0.000 1.085 334 V HN 1.018 nan 8.190 nan 0.000 0.480 335 N N 1.133 119.807 118.700 -0.044 0.000 2.416 335 N HA 0.048 4.787 4.740 -0.001 0.000 0.246 335 N C 0.530 176.014 175.510 -0.044 0.000 1.260 335 N CA 0.750 53.773 53.050 -0.044 0.000 0.897 335 N CB -0.007 38.459 38.487 -0.036 0.000 1.110 335 N HN 0.949 nan 8.380 nan 0.000 0.439 336 N N -0.870 117.802 118.700 -0.047 0.000 2.965 336 N HA -0.185 4.554 4.740 -0.001 0.000 0.232 336 N C -1.201 174.275 175.510 -0.056 0.000 0.913 336 N CA 0.944 53.967 53.050 -0.046 0.000 0.981 336 N CB -1.217 37.250 38.487 -0.034 0.000 1.077 336 N HN 0.334 nan 8.380 nan 0.000 0.589 337 C N -0.428 118.829 119.300 -0.071 0.000 2.668 337 C HA 0.827 5.287 4.460 -0.001 0.000 0.355 337 C C 0.915 175.817 174.990 -0.148 0.000 1.277 337 C CA -0.955 58.007 59.018 -0.093 0.000 1.787 337 C CB 1.250 28.946 27.740 -0.074 0.000 2.233 337 C HN 0.222 nan 8.230 nan 0.000 0.495 338 V N 0.907 120.693 119.914 -0.214 0.000 2.837 338 V HA 0.857 4.976 4.120 -0.001 0.000 0.310 338 V C -0.083 175.718 176.094 -0.488 0.000 1.059 338 V CA -0.095 61.997 62.300 -0.347 0.000 1.004 338 V CB 1.399 32.958 31.823 -0.439 0.000 1.045 338 V HN 1.030 nan 8.190 nan 0.000 0.465 339 S N 1.995 117.375 115.700 -0.534 0.000 2.566 339 S HA 0.788 5.257 4.470 -0.001 0.000 0.298 339 S C -1.226 172.903 174.600 -0.785 0.000 1.083 339 S CA -0.681 57.196 58.200 -0.539 0.000 0.978 339 S CB 1.363 64.401 63.200 -0.271 0.000 1.073 339 S HN 0.702 nan 8.310 nan 0.000 0.491 340 Y N 0.521 120.431 120.300 -0.650 0.000 2.387 340 Y HA 0.649 5.198 4.550 -0.001 0.000 0.336 340 Y C 0.665 176.266 175.900 -0.498 0.000 1.067 340 Y CA -0.777 56.843 58.100 -0.800 0.000 1.114 340 Y CB 1.401 38.835 38.460 -1.709 0.000 1.208 340 Y HN 0.693 nan 8.280 nan 0.000 0.458 341 R N 3.084 123.532 120.500 -0.087 0.000 2.502 341 R HA 0.284 4.624 4.340 -0.001 0.000 0.300 341 R C -1.455 174.901 176.300 0.094 0.000 0.984 341 R CA -0.559 55.555 56.100 0.024 0.000 0.882 341 R CB 1.019 31.321 30.300 0.004 0.000 1.180 341 R HN 0.817 nan 8.270 nan 0.000 0.444 342 N N 5.541 124.333 118.700 0.153 0.000 2.457 342 N HA 0.185 4.925 4.740 -0.001 0.000 0.250 342 N C -2.042 173.529 175.510 0.102 0.000 0.982 342 N CA -1.773 51.369 53.050 0.154 0.000 0.941 342 N CB 1.937 40.548 38.487 0.207 0.000 1.120 342 N HN 0.378 nan 8.380 nan 0.000 0.505 343 P HA -0.152 nan 4.420 nan 0.000 0.218 343 P C 0.625 177.956 177.300 0.052 0.000 1.150 343 P CA 1.318 64.451 63.100 0.055 0.000 0.841 343 P CB 0.334 32.062 31.700 0.046 0.000 0.784 344 A N -0.631 122.224 122.820 0.058 0.000 2.132 344 A HA -0.042 4.278 4.320 -0.001 0.000 0.213 344 A C 1.447 179.062 177.584 0.052 0.000 1.154 344 A CA 0.906 52.972 52.037 0.049 0.000 0.753 344 A CB -0.389 18.637 19.000 0.044 0.000 0.826 344 A HN 0.377 nan 8.150 nan 0.000 0.469 345 E N -2.288 117.954 120.200 0.070 0.000 2.744 345 E HA 0.436 4.785 4.350 -0.001 0.000 0.210 345 E C 0.585 177.237 176.600 0.086 0.000 0.950 345 E CA 0.005 56.447 56.400 0.069 0.000 1.282 345 E CB -0.177 29.562 29.700 0.065 0.000 1.123 345 E HN 0.870 nan 8.360 nan 0.000 0.544 346 G N 1.755 110.613 108.800 0.097 0.000 2.549 346 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.404 346 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.404 346 G C -0.028 174.966 174.900 0.156 0.000 1.292 346 G CA -0.475 44.687 45.100 0.103 0.000 0.935 346 G HN 0.454 nan 8.290 nan 0.000 0.512 347 T N -1.829 112.814 114.554 0.149 0.000 2.904 347 T HA 0.430 4.780 4.350 -0.001 0.000 0.290 347 T C 1.212 176.111 174.700 0.332 0.000 1.018 347 T CA 0.606 62.818 62.100 0.187 0.000 1.075 347 T CB 1.185 70.136 68.868 0.138 0.000 0.986 347 T HN 0.693 nan 8.240 nan 0.000 0.523 348 W N 0.322 121.717 121.300 0.159 0.000 2.335 348 W HA -0.051 4.608 4.660 -0.000 0.000 0.311 348 W C 2.160 178.787 176.519 0.179 0.000 1.213 348 W CA 0.431 57.870 57.345 0.156 0.000 1.274 348 W CB -1.549 28.024 29.460 0.187 0.000 1.148 348 W HN 0.893 nan 8.180 nan 0.000 0.498 349 Y N 0.860 121.339 120.300 0.299 0.000 2.070 349 Y HA -0.252 4.297 4.550 -0.001 0.000 0.279 349 Y C 2.397 178.379 175.900 0.137 0.000 1.134 349 Y CA 1.738 59.950 58.100 0.186 0.000 1.113 349 Y CB -1.028 37.506 38.460 0.123 0.000 0.981 349 Y HN -0.268 nan 8.280 nan 0.000 0.487 350 I N 0.407 120.975 120.570 -0.005 0.000 2.163 350 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 350 I C 2.334 178.406 176.117 -0.076 0.000 1.085 350 I CA 1.476 62.698 61.300 -0.131 0.000 1.347 350 I CB -1.517 36.480 38.000 -0.006 0.000 1.044 350 I HN 0.357 nan 8.210 nan 0.000 0.408 351 Q N 0.256 120.071 119.800 0.025 0.000 2.045 351 Q HA -0.204 4.136 4.340 -0.001 0.000 0.206 351 Q C 2.489 178.492 176.000 0.004 0.000 0.991 351 Q CA 2.081 57.902 55.803 0.031 0.000 0.851 351 Q CB -0.844 27.941 28.738 0.079 0.000 0.911 351 Q HN 0.449 nan 8.270 nan 0.000 0.418 352 S N 0.386 116.100 115.700 0.024 0.000 2.370 352 S HA -0.151 4.319 4.470 -0.001 0.000 0.226 352 S C 1.895 176.468 174.600 -0.044 0.000 1.033 352 S CA 1.136 59.344 58.200 0.013 0.000 1.011 352 S CB -0.297 62.950 63.200 0.078 0.000 0.852 352 S HN 0.299 nan 8.310 nan 0.000 0.457 353 L N 1.760 122.895 121.223 -0.147 0.000 1.990 353 L HA -0.119 4.220 4.340 -0.001 0.000 0.213 353 L C 2.523 179.341 176.870 -0.086 0.000 1.072 353 L CA 2.185 56.914 54.840 -0.186 0.000 0.755 353 L CB -1.459 40.367 42.059 -0.389 0.000 0.889 353 L HN 0.488 nan 8.230 nan 0.000 0.432 354 C N -0.571 118.686 119.300 -0.073 0.000 2.432 354 C HA -0.165 4.295 4.460 -0.001 0.000 0.277 354 C C 2.678 177.656 174.990 -0.020 0.000 1.249 354 C CA 0.943 59.940 59.018 -0.035 0.000 1.725 354 C CB -0.951 26.772 27.740 -0.029 0.000 2.028 354 C HN 0.639 nan 8.230 nan 0.000 0.477 355 Q N 0.288 120.076 119.800 -0.020 0.000 2.014 355 Q HA -0.244 4.096 4.340 -0.001 0.000 0.207 355 Q C 2.480 178.472 176.000 -0.015 0.000 0.993 355 Q CA 2.125 57.919 55.803 -0.014 0.000 0.850 355 Q CB -0.529 28.201 28.738 -0.013 0.000 0.916 355 Q HN 0.674 nan 8.270 nan 0.000 0.417 356 S N 0.381 116.071 115.700 -0.017 0.000 2.359 356 S HA -0.144 4.325 4.470 -0.001 0.000 0.224 356 S C 1.956 176.552 174.600 -0.006 0.000 1.035 356 S CA 0.944 59.136 58.200 -0.015 0.000 1.018 356 S CB -0.267 62.926 63.200 -0.012 0.000 0.876 356 S HN 0.276 nan 8.310 nan 0.000 0.448 357 L N 0.747 121.971 121.223 0.002 0.000 2.012 357 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 357 L C 2.961 179.846 176.870 0.026 0.000 1.073 357 L CA 1.699 56.556 54.840 0.028 0.000 0.748 357 L CB -0.431 41.655 42.059 0.044 0.000 0.891 357 L HN 0.292 nan 8.230 nan 0.000 0.431 358 R N -0.123 120.384 120.500 0.011 0.000 2.105 358 R HA -0.197 4.142 4.340 -0.001 0.000 0.239 358 R C 2.076 178.377 176.300 0.003 0.000 1.135 358 R CA 1.824 57.927 56.100 0.006 0.000 0.967 358 R CB -0.157 30.142 30.300 -0.002 0.000 0.861 358 R HN 0.610 nan 8.270 nan 0.000 0.442 359 E N -0.694 119.504 120.200 -0.004 0.000 2.400 359 E HA -0.004 4.345 4.350 -0.001 0.000 0.195 359 E C 1.705 178.300 176.600 -0.009 0.000 1.012 359 E CA -0.022 56.373 56.400 -0.009 0.000 0.875 359 E CB 0.202 29.892 29.700 -0.017 0.000 0.859 359 E HN 0.078 nan 8.360 nan 0.000 0.498 360 R N 0.863 121.360 120.500 -0.006 0.000 2.055 360 R HA 0.121 4.461 4.340 -0.001 0.000 0.221 360 R C 1.750 178.050 176.300 -0.001 0.000 1.154 360 R CA 0.791 56.886 56.100 -0.009 0.000 0.975 360 R CB -0.924 29.366 30.300 -0.016 0.000 0.869 360 R HN 0.183 nan 8.270 nan 0.000 0.437 361 C N 2.500 121.812 119.300 0.019 0.000 2.448 361 C HA -0.032 4.427 4.460 -0.001 0.000 0.328 361 C C 1.256 176.264 174.990 0.031 0.000 1.544 361 C CA 0.124 59.167 59.018 0.042 0.000 1.510 361 C CB -2.506 25.296 27.740 0.104 0.000 1.454 361 C HN 0.456 nan 8.230 nan 0.000 0.624 362 R N -0.145 120.354 120.500 -0.001 0.000 3.832 362 R HA -0.302 4.038 4.340 -0.001 0.000 0.247 362 R C 1.575 177.870 176.300 -0.009 0.000 1.252 362 R CA 1.125 57.221 56.100 -0.007 0.000 0.896 362 R CB -1.406 28.887 30.300 -0.012 0.000 1.167 362 R HN 0.858 nan 8.270 nan 0.000 0.567 363 G N -0.264 108.532 108.800 -0.006 0.000 2.136 363 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.242 363 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.242 363 G C -0.304 174.577 174.900 -0.031 0.000 0.989 363 G CA 0.135 45.227 45.100 -0.013 0.000 0.682 363 G HN 0.390 nan 8.290 nan 0.000 0.522 364 D N 1.167 121.545 120.400 -0.036 0.000 2.372 364 D HA 0.293 4.932 4.640 -0.001 0.000 0.243 364 D C 0.646 176.892 176.300 -0.092 0.000 1.121 364 D CA 0.137 54.104 54.000 -0.054 0.000 0.898 364 D CB 0.974 41.747 40.800 -0.045 0.000 1.202 364 D HN 0.484 nan 8.370 nan 0.000 0.428 365 D N 2.012 122.347 120.400 -0.108 0.000 2.339 365 D HA -0.073 4.567 4.640 -0.001 0.000 0.245 365 D C 1.218 177.402 176.300 -0.193 0.000 1.115 365 D CA -0.626 53.275 54.000 -0.164 0.000 0.917 365 D CB 1.249 41.963 40.800 -0.142 0.000 1.192 365 D HN 0.114 nan 8.370 nan 0.000 0.428 366 I N 2.186 122.586 120.570 -0.283 0.000 2.208 366 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 366 I C 2.148 178.157 176.117 -0.180 0.000 1.097 366 I CA 0.911 62.054 61.300 -0.262 0.000 1.363 366 I CB -0.362 37.421 38.000 -0.362 0.000 1.051 366 I HN 0.560 nan 8.210 nan 0.000 0.413 367 L N -0.237 120.853 121.223 -0.221 0.000 2.046 367 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 367 L C 2.452 179.259 176.870 -0.104 0.000 1.077 367 L CA 1.701 56.416 54.840 -0.208 0.000 0.747 367 L CB -1.030 40.836 42.059 -0.322 0.000 0.896 367 L HN 0.195 nan 8.230 nan 0.000 0.432 368 T N 0.402 114.898 114.554 -0.096 0.000 2.652 368 T HA -0.205 4.145 4.350 -0.001 0.000 0.267 368 T C 1.890 176.571 174.700 -0.032 0.000 1.039 368 T CA 1.668 63.737 62.100 -0.051 0.000 1.153 368 T CB -0.275 68.560 68.868 -0.055 0.000 0.863 368 T HN 0.190 nan 8.240 nan 0.000 0.428 369 I N 0.701 121.242 120.570 -0.048 0.000 2.151 369 I HA -0.185 3.985 4.170 -0.001 0.000 0.243 369 I C 2.362 178.483 176.117 0.007 0.000 1.080 369 I CA 1.355 62.640 61.300 -0.026 0.000 1.339 369 I CB -0.489 37.488 38.000 -0.038 0.000 1.039 369 I HN 0.195 nan 8.210 nan 0.000 0.409 370 L N 0.028 121.256 121.223 0.008 0.000 2.127 370 L HA -0.216 4.123 4.340 -0.001 0.000 0.211 370 L C 2.622 179.547 176.870 0.091 0.000 1.089 370 L CA 1.468 56.347 54.840 0.064 0.000 0.757 370 L CB -0.763 41.331 42.059 0.058 0.000 0.899 370 L HN 0.310 nan 8.230 nan 0.000 0.434 371 T N -1.130 113.461 114.554 0.061 0.000 2.708 371 T HA -0.248 4.101 4.350 -0.001 0.000 0.266 371 T C 1.764 176.534 174.700 0.117 0.000 1.037 371 T CA 1.489 63.640 62.100 0.086 0.000 1.146 371 T CB -0.098 68.808 68.868 0.063 0.000 0.865 371 T HN 0.371 nan 8.240 nan 0.000 0.435 372 E N 0.449 120.696 120.200 0.079 0.000 2.118 372 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 372 E C 2.140 178.808 176.600 0.113 0.000 0.992 372 E CA 0.971 57.411 56.400 0.067 0.000 0.804 372 E CB -0.067 29.632 29.700 -0.002 0.000 0.741 372 E HN 0.275 nan 8.360 nan 0.000 0.458 373 V N 1.707 121.690 119.914 0.115 0.000 2.343 373 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 373 V C 2.096 178.316 176.094 0.210 0.000 1.051 373 V CA 1.837 64.230 62.300 0.155 0.000 1.036 373 V CB -0.697 31.233 31.823 0.178 0.000 0.654 373 V HN 0.319 nan 8.190 nan 0.000 0.451 374 N N -0.559 118.261 118.700 0.199 0.000 2.069 374 N HA -0.206 4.533 4.740 -0.001 0.000 0.191 374 N C 1.735 177.357 175.510 0.187 0.000 1.031 374 N CA 1.823 54.981 53.050 0.179 0.000 0.852 374 N CB -0.521 38.048 38.487 0.137 0.000 1.018 374 N HN 0.611 nan 8.380 nan 0.000 0.423 375 Y N 2.471 122.807 120.300 0.061 0.000 2.036 375 Y HA -0.213 4.337 4.550 -0.001 0.000 0.273 375 Y C 2.234 178.155 175.900 0.036 0.000 1.135 375 Y CA 1.683 59.807 58.100 0.041 0.000 1.106 375 Y CB -0.549 37.927 38.460 0.027 0.000 0.976 375 Y HN 0.004 nan 8.280 nan 0.000 0.483 376 E N -0.180 120.270 120.200 0.417 0.000 2.065 376 E HA -0.205 4.144 4.350 -0.001 0.000 0.201 376 E C 2.347 179.032 176.600 0.142 0.000 1.016 376 E CA 1.948 58.491 56.400 0.239 0.000 0.818 376 E CB -0.926 28.843 29.700 0.115 0.000 0.749 376 E HN 0.440 nan 8.360 nan 0.000 0.453 377 V N 1.271 121.288 119.914 0.171 0.000 2.913 377 V HA -0.153 3.967 4.120 -0.001 0.000 0.260 377 V C 2.277 178.466 176.094 0.158 0.000 1.098 377 V CA 1.439 63.856 62.300 0.195 0.000 1.121 377 V CB -0.402 31.616 31.823 0.324 0.000 0.714 377 V HN 0.134 nan 8.190 nan 0.000 0.487 378 S N -0.132 115.634 115.700 0.109 0.000 2.387 378 S HA -0.020 4.449 4.470 -0.001 0.000 0.226 378 S C 1.013 175.615 174.600 0.003 0.000 1.026 378 S CA 0.486 58.718 58.200 0.054 0.000 0.972 378 S CB -0.223 62.964 63.200 -0.022 0.000 0.814 378 S HN 0.645 nan 8.310 nan 0.000 0.477 382 M N 0.011 119.637 119.600 0.045 0.000 2.871 382 M HA -0.168 4.311 4.480 -0.001 0.000 0.174 382 M C 0.667 177.009 176.300 0.070 0.000 0.655 382 M CA 1.298 56.624 55.300 0.044 0.000 0.654 382 M CB -1.457 31.165 32.600 0.036 0.000 2.369 382 M HN 0.248 nan 8.290 nan 0.000 0.306 383 G N 1.089 109.950 108.800 0.103 0.000 2.634 383 G HA2 0.458 4.418 3.960 -0.001 0.000 0.255 383 G HA3 0.458 4.418 3.960 -0.001 0.000 0.255 383 G C -0.048 174.986 174.900 0.224 0.000 1.205 383 G CA -0.206 44.996 45.100 0.169 0.000 0.884 383 G HN 0.359 nan 8.290 nan 0.000 0.549 384 K N -1.113 119.458 120.400 0.286 0.000 2.430 384 K HA 0.478 4.797 4.320 -0.001 0.000 0.268 384 K C -1.012 175.828 176.600 0.400 0.000 1.043 384 K CA -0.779 55.727 56.287 0.366 0.000 0.899 384 K CB 2.251 34.880 32.500 0.216 0.000 1.472 384 K HN 0.522 nan 8.250 nan 0.000 0.451 385 Q N 1.383 121.445 119.800 0.436 0.000 2.305 385 Q HA 0.474 4.814 4.340 -0.001 0.000 0.271 385 Q C -1.822 174.303 176.000 0.207 0.000 1.046 385 Q CA -0.764 55.213 55.803 0.291 0.000 0.798 385 Q CB 1.807 30.770 28.738 0.375 0.000 1.286 385 Q HN 0.461 nan 8.270 nan 0.000 0.435 386 M N 5.842 125.499 119.600 0.095 0.000 2.018 386 M HA 0.499 4.978 4.480 -0.001 0.000 0.311 386 M C -2.641 173.662 176.300 0.005 0.000 0.928 386 M CA -2.069 53.268 55.300 0.061 0.000 0.911 386 M CB 1.621 34.245 32.600 0.039 0.000 1.447 386 M HN 0.321 nan 8.290 nan 0.000 0.407 387 P HA 0.182 nan 4.420 nan 0.000 0.272 387 P C -1.617 175.658 177.300 -0.042 0.000 1.223 387 P CA -0.201 62.839 63.100 -0.099 0.000 0.784 387 P CB 0.522 32.208 31.700 -0.023 0.000 0.923 388 Q N 2.686 122.443 119.800 -0.071 0.000 2.878 388 Q HA 0.276 4.616 4.340 -0.001 0.000 0.232 388 Q C -2.688 173.330 176.000 0.031 0.000 0.893 388 Q CA -1.853 53.947 55.803 -0.005 0.000 0.742 388 Q CB 1.315 30.043 28.738 -0.017 0.000 1.354 388 Q HN 0.299 nan 8.270 nan 0.000 0.466 389 P HA 0.282 nan 4.420 nan 0.000 0.277 389 P C -0.666 176.742 177.300 0.180 0.000 1.240 389 P CA -0.000 63.186 63.100 0.143 0.000 0.798 389 P CB 1.848 33.649 31.700 0.167 0.000 0.979 393 T N -0.438 114.294 114.554 0.297 0.000 3.200 393 T HA 0.405 4.755 4.350 -0.001 0.000 0.284 393 T C 0.100 174.964 174.700 0.273 0.000 1.009 393 T CA -0.220 61.991 62.100 0.184 0.000 0.907 393 T CB -0.391 68.575 68.868 0.163 0.000 1.120 393 T HN 0.656 nan 8.240 nan 0.000 0.534 394 L N 1.726 123.198 121.223 0.414 0.000 2.525 394 L HA 0.256 4.596 4.340 -0.001 0.000 0.278 394 L C 1.487 178.487 176.870 0.216 0.000 1.218 394 L CA 0.031 55.025 54.840 0.256 0.000 0.878 394 L CB 0.390 42.540 42.059 0.151 0.000 1.127 394 L HN 0.224 nan 8.230 nan 0.000 0.492 395 R N 1.953 122.528 120.500 0.124 0.000 2.397 395 R HA 0.232 4.571 4.340 -0.001 0.000 0.241 395 R C -0.187 176.152 176.300 0.066 0.000 0.914 395 R CA 0.062 56.221 56.100 0.098 0.000 1.071 395 R CB 0.482 30.828 30.300 0.077 0.000 1.116 395 R HN 0.585 nan 8.270 nan 0.000 0.524 396 K N 0.138 120.565 120.400 0.044 0.000 2.430 396 K HA 0.364 4.684 4.320 -0.001 0.000 0.268 396 K C -0.888 175.698 176.600 -0.024 0.000 1.043 396 K CA -0.967 55.327 56.287 0.012 0.000 0.899 396 K CB 1.876 34.379 32.500 0.005 0.000 1.472 396 K HN -0.214 nan 8.250 nan 0.000 0.451 397 K N 1.564 121.937 120.400 -0.044 0.000 2.276 397 K HA 0.194 4.514 4.320 -0.001 0.000 0.283 397 K C -0.718 175.812 176.600 -0.117 0.000 1.044 397 K CA -0.541 55.692 56.287 -0.090 0.000 0.944 397 K CB 0.577 33.031 32.500 -0.077 0.000 1.012 397 K HN 0.247 nan 8.250 nan 0.000 0.472 398 L N 5.157 126.267 121.223 -0.188 0.000 2.255 398 L HA 0.302 4.641 4.340 -0.001 0.000 0.289 398 L C -0.922 175.708 176.870 -0.400 0.000 1.046 398 L CA -0.349 54.335 54.840 -0.260 0.000 0.816 398 L CB 1.224 43.105 42.059 -0.296 0.000 1.197 398 L HN 0.338 nan 8.230 nan 0.000 0.427 399 V N 6.144 125.870 119.914 -0.314 0.000 2.680 399 V HA 0.579 4.698 4.120 -0.001 0.000 0.309 399 V C -1.164 174.842 176.094 -0.145 0.000 1.052 399 V CA -0.468 61.657 62.300 -0.292 0.000 0.908 399 V CB 1.890 33.640 31.823 -0.121 0.000 1.001 399 V HN 0.548 nan 8.190 nan 0.000 0.431 400 F N 7.400 127.335 119.950 -0.025 0.000 2.319 400 F HA 0.498 5.025 4.527 -0.001 0.000 0.356 400 F C -1.769 174.019 175.800 -0.020 0.000 1.100 400 F CA -3.314 54.672 58.000 -0.022 0.000 1.220 400 F CB 0.251 39.237 39.000 -0.024 0.000 1.506 400 F HN 0.393 nan 8.300 nan 0.000 0.512 401 P HA 0.052 nan 4.420 nan 0.000 0.267 401 P C 0.012 177.352 177.300 0.067 0.000 1.200 401 P CA 0.231 63.381 63.100 0.084 0.000 0.772 401 P CB 1.749 33.483 31.700 0.058 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 -0.001 0.000 0.327 402 S CA 0.000 58.214 58.200 0.023 0.000 1.107 402 S CB 0.000 63.213 63.200 0.022 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517