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 1oey_1_C DATA FIRST_RESID 352 DATA SEQUENCE YTLKVHYKYT VVXKTQPGLP YSQVRDXVSK KLELRLEHTK LSYRPRDSNE DATA SEQUENCE LVPLSEDSXK DAWGQVKNYC LTLWCEN 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 352 Y HA 0.000 nan 4.550 nan 0.000 0.000 352 Y C 0.000 175.960 175.900 0.101 0.000 0.000 352 Y CA 0.000 58.169 58.100 0.115 0.000 0.000 352 Y CB 0.000 38.516 38.460 0.094 0.000 0.000 353 T N 0.310 115.018 114.554 0.257 0.000 2.865 353 T HA 0.819 5.169 4.350 0.000 0.000 0.294 353 T C -1.837 172.965 174.700 0.169 0.000 1.119 353 T CA -0.941 61.261 62.100 0.170 0.000 1.007 353 T CB 2.247 71.164 68.868 0.080 0.000 1.225 353 T HN 0.301 nan 8.240 nan 0.000 0.515 354 L N 1.363 122.640 121.223 0.091 0.000 2.325 354 L HA 0.606 4.946 4.340 0.000 0.000 0.281 354 L C -0.181 176.648 176.870 -0.068 0.000 1.004 354 L CA -0.512 54.335 54.840 0.011 0.000 0.823 354 L CB 1.519 43.581 42.059 0.006 0.000 1.236 354 L HN 0.835 nan 8.230 nan 0.000 0.415 355 K N 3.485 123.796 120.400 -0.148 0.000 2.240 355 K HA 0.676 4.996 4.320 0.000 0.000 0.271 355 K C -1.521 174.828 176.600 -0.419 0.000 1.018 355 K CA -0.480 55.649 56.287 -0.263 0.000 0.874 355 K CB 1.050 33.375 32.500 -0.292 0.000 1.098 355 K HN 0.397 nan 8.250 nan 0.000 0.458 356 V N 5.112 124.801 119.914 -0.375 0.000 2.409 356 V HA 0.223 4.343 4.120 0.000 0.000 0.291 356 V C -0.603 175.270 176.094 -0.370 0.000 1.020 356 V CA -0.954 61.132 62.300 -0.356 0.000 0.848 356 V CB 1.291 33.009 31.823 -0.175 0.000 0.990 356 V HN 0.778 nan 8.190 nan 0.000 0.430 357 H N 5.033 123.941 119.070 -0.271 0.000 2.820 357 H HA 0.297 4.853 4.556 0.000 0.000 0.278 357 H C -0.356 174.977 175.328 0.009 0.000 1.142 357 H CA -0.004 55.950 56.048 -0.157 0.000 1.346 357 H CB 0.852 30.459 29.762 -0.259 0.000 1.438 357 H HN 0.707 nan 8.280 nan 0.000 0.473 358 Y N 2.966 123.216 120.300 -0.083 0.000 2.979 358 Y HA 0.101 4.651 4.550 0.000 0.000 0.458 358 Y C 1.776 177.593 175.900 -0.139 0.000 1.310 358 Y CA -0.480 57.523 58.100 -0.161 0.000 1.777 358 Y CB 0.365 38.597 38.460 -0.379 0.000 1.606 358 Y HN 0.261 nan 8.280 nan 0.000 0.769 359 K N -0.344 119.549 120.400 -0.845 0.000 2.097 359 K HA -0.100 4.220 4.320 0.000 0.000 0.205 359 K C -0.445 176.067 176.600 -0.148 0.000 1.050 359 K CA 1.432 57.417 56.287 -0.503 0.000 0.938 359 K CB -0.353 31.815 32.500 -0.554 0.000 0.718 359 K HN 0.495 nan 8.250 nan 0.000 0.442 360 Y N -1.331 118.971 120.300 0.004 0.000 2.650 360 Y HA 0.477 5.027 4.550 0.000 0.000 0.331 360 Y C -0.203 175.774 175.900 0.129 0.000 1.082 360 Y CA -1.353 56.788 58.100 0.068 0.000 1.171 360 Y CB 0.555 39.053 38.460 0.062 0.000 1.326 360 Y HN -0.375 nan 8.280 nan 0.000 0.513 361 T N 2.464 117.218 114.554 0.333 0.000 2.794 361 T HA 0.587 4.938 4.350 0.000 0.000 0.280 361 T C -0.575 174.244 174.700 0.198 0.000 0.987 361 T CA -0.633 61.588 62.100 0.203 0.000 0.993 361 T CB 0.997 69.993 68.868 0.213 0.000 0.939 361 T HN 0.822 nan 8.240 nan 0.000 0.449 362 V N 1.139 121.104 119.914 0.085 0.000 3.001 362 V HA 0.989 5.109 4.120 0.000 0.000 0.314 362 V C -0.653 175.427 176.094 -0.023 0.000 1.099 362 V CA -0.729 61.617 62.300 0.077 0.000 0.989 362 V CB 1.752 33.653 31.823 0.130 0.000 1.040 362 V HN 0.634 nan 8.190 nan 0.000 0.434 366 T N 1.518 116.145 114.554 0.121 0.000 2.843 366 T HA 0.407 4.757 4.350 0.000 0.000 0.302 366 T C -1.670 173.065 174.700 0.057 0.000 1.232 366 T CA -0.551 61.623 62.100 0.123 0.000 1.009 366 T CB 1.586 70.593 68.868 0.231 0.000 1.254 366 T HN 0.563 nan 8.240 nan 0.000 0.504 367 Q N 2.751 122.530 119.800 -0.035 0.000 2.230 367 Q HA 0.499 4.839 4.340 0.000 0.000 0.253 367 Q C -2.313 173.408 176.000 -0.464 0.000 0.919 367 Q CA -1.961 53.712 55.803 -0.216 0.000 0.908 367 Q CB 1.477 30.104 28.738 -0.186 0.000 1.245 367 Q HN 0.409 nan 8.270 nan 0.000 0.437 368 P HA 0.136 nan 4.420 nan 0.000 0.281 368 P C 0.203 176.732 177.300 -1.285 0.000 1.249 368 P CA 0.071 62.272 63.100 -1.498 0.000 0.810 368 P CB 1.109 32.114 31.700 -1.159 0.000 1.008 369 G N 1.029 108.687 108.800 -1.904 0.000 2.143 369 G HA2 -0.216 3.744 3.960 0.000 0.000 0.249 369 G HA3 -0.216 3.744 3.960 0.000 0.000 0.249 369 G C 0.014 174.684 174.900 -0.384 0.000 0.981 369 G CA -0.225 44.323 45.100 -0.920 0.000 0.665 369 G HN 0.458 nan 8.290 nan 0.000 0.528 370 L N 1.919 123.000 121.223 -0.236 0.000 2.461 370 L HA 0.326 4.666 4.340 0.000 0.000 0.272 370 L C -0.833 176.191 176.870 0.257 0.000 1.197 370 L CA -1.622 53.260 54.840 0.070 0.000 0.836 370 L CB 0.266 42.410 42.059 0.142 0.000 1.105 370 L HN 0.052 nan 8.230 nan 0.000 0.477 371 P HA -0.070 nan 4.420 nan 0.000 0.274 371 P C 0.196 177.606 177.300 0.183 0.000 1.246 371 P CA -0.266 62.936 63.100 0.171 0.000 0.795 371 P CB 0.582 32.343 31.700 0.103 0.000 1.006 372 Y N 2.252 122.592 120.300 0.068 0.000 2.069 372 Y HA -0.326 4.224 4.550 0.000 0.000 0.278 372 Y C 2.651 178.565 175.900 0.024 0.000 1.175 372 Y CA 3.150 61.266 58.100 0.027 0.000 1.134 372 Y CB -1.133 37.331 38.460 0.007 0.000 0.965 372 Y HN 0.448 nan 8.280 nan 0.000 0.498 373 S N -0.347 115.312 115.700 -0.067 0.000 2.383 373 S HA -0.306 4.164 4.470 0.000 0.000 0.229 373 S C 1.837 176.332 174.600 -0.175 0.000 1.030 373 S CA 1.725 59.823 58.200 -0.169 0.000 1.002 373 S CB -0.711 62.483 63.200 -0.009 0.000 0.829 373 S HN 0.757 nan 8.310 nan 0.000 0.467 374 Q N 0.319 120.069 119.800 -0.084 0.000 2.123 374 Q HA 0.036 4.376 4.340 0.000 0.000 0.199 374 Q C 2.461 178.420 176.000 -0.069 0.000 0.966 374 Q CA 1.335 57.106 55.803 -0.054 0.000 0.845 374 Q CB -0.353 28.385 28.738 -0.001 0.000 0.907 374 Q HN 0.528 nan 8.270 nan 0.000 0.439 375 V N 1.826 121.694 119.914 -0.076 0.000 2.237 375 V HA -0.324 3.796 4.120 0.000 0.000 0.245 375 V C 2.368 178.354 176.094 -0.180 0.000 1.046 375 V CA 2.329 64.579 62.300 -0.083 0.000 1.007 375 V CB -0.702 31.077 31.823 -0.072 0.000 0.638 375 V HN 0.420 nan 8.190 nan 0.000 0.445 376 R N 1.574 121.856 120.500 -0.364 0.000 2.103 376 R HA -0.163 4.177 4.340 0.000 0.000 0.242 376 R C 1.187 177.362 176.300 -0.209 0.000 1.142 376 R CA 1.829 57.717 56.100 -0.354 0.000 0.960 376 R CB -1.024 28.906 30.300 -0.617 0.000 0.858 376 R HN 0.555 nan 8.270 nan 0.000 0.439 380 S N 0.347 115.987 115.700 -0.101 0.000 2.368 380 S HA -0.204 4.266 4.470 0.000 0.000 0.225 380 S C 1.983 176.537 174.600 -0.077 0.000 1.030 380 S CA 2.050 60.191 58.200 -0.098 0.000 0.999 380 S CB -0.092 63.054 63.200 -0.090 0.000 0.844 380 S HN 0.450 nan 8.310 nan 0.000 0.459 381 K N 1.002 121.367 120.400 -0.058 0.000 2.062 381 K HA 0.054 4.374 4.320 0.000 0.000 0.205 381 K C 2.193 178.779 176.600 -0.023 0.000 1.051 381 K CA 1.031 57.296 56.287 -0.036 0.000 0.941 381 K CB -0.553 31.930 32.500 -0.029 0.000 0.719 381 K HN 0.259 nan 8.250 nan 0.000 0.440 382 K N 1.441 121.826 120.400 -0.024 0.000 2.063 382 K HA -0.058 4.262 4.320 0.000 0.000 0.208 382 K C 1.762 178.375 176.600 0.021 0.000 1.048 382 K CA 1.255 57.542 56.287 0.000 0.000 0.928 382 K CB -0.215 32.283 32.500 -0.002 0.000 0.713 382 K HN 0.073 nan 8.250 nan 0.000 0.442 383 L N 0.560 121.764 121.223 -0.031 0.000 2.592 383 L HA 0.166 4.506 4.340 0.000 0.000 0.227 383 L C -0.443 176.408 176.870 -0.031 0.000 1.127 383 L CA 0.010 54.821 54.840 -0.048 0.000 0.884 383 L CB -0.345 41.535 42.059 -0.298 0.000 1.065 383 L HN 0.234 nan 8.230 nan 0.000 0.457 384 E N 0.988 121.178 120.200 -0.016 0.000 2.230 384 E HA -0.195 4.155 4.350 0.000 0.000 0.206 384 E C -0.701 175.893 176.600 -0.010 0.000 1.309 384 E CA 0.221 56.622 56.400 0.002 0.000 0.697 384 E CB -1.482 28.242 29.700 0.041 0.000 1.146 384 E HN 0.410 nan 8.360 nan 0.000 0.363 385 L N 0.097 121.291 121.223 -0.048 0.000 2.370 385 L HA 0.533 4.873 4.340 0.000 0.000 0.266 385 L C 0.774 177.620 176.870 -0.040 0.000 1.002 385 L CA -1.273 53.546 54.840 -0.034 0.000 0.818 385 L CB 1.541 43.537 42.059 -0.104 0.000 1.325 385 L HN 0.024 nan 8.230 nan 0.000 0.418 386 R N 1.393 121.870 120.500 -0.040 0.000 2.623 386 R HA 0.082 4.422 4.340 0.000 0.000 0.271 386 R C 0.877 177.103 176.300 -0.124 0.000 1.043 386 R CA -0.434 55.587 56.100 -0.132 0.000 1.083 386 R CB 0.636 30.743 30.300 -0.322 0.000 0.974 386 R HN 0.498 nan 8.270 nan 0.000 0.436 387 L N 2.993 124.152 121.223 -0.107 0.000 2.089 387 L HA -0.225 4.115 4.340 0.000 0.000 0.213 387 L C 1.868 178.705 176.870 -0.055 0.000 1.079 387 L CA 1.929 56.724 54.840 -0.076 0.000 0.758 387 L CB -0.837 41.184 42.059 -0.062 0.000 0.891 387 L HN 0.575 nan 8.230 nan 0.000 0.433 388 E N -1.459 118.674 120.200 -0.111 0.000 2.152 388 E HA -0.130 4.220 4.350 0.000 0.000 0.192 388 E C 1.812 178.441 176.600 0.049 0.000 0.983 388 E CA 0.821 57.181 56.400 -0.065 0.000 0.818 388 E CB -0.219 29.397 29.700 -0.139 0.000 0.758 388 E HN 0.633 nan 8.360 nan 0.000 0.467 389 H N -0.952 118.124 119.070 0.011 0.000 2.533 389 H HA 0.175 4.731 4.556 0.000 0.000 0.271 389 H C -0.144 175.182 175.328 -0.005 0.000 1.000 389 H CA 0.044 56.101 56.048 0.014 0.000 1.149 389 H CB 0.455 30.226 29.762 0.014 0.000 1.375 389 H HN -0.115 nan 8.280 nan 0.000 0.582 390 T N 2.588 117.187 114.554 0.076 0.000 3.145 390 T HA 0.153 4.503 4.350 0.000 0.000 0.348 390 T C 0.058 174.797 174.700 0.066 0.000 1.299 390 T CA -0.537 61.575 62.100 0.019 0.000 1.037 390 T CB 0.219 69.063 68.868 -0.039 0.000 1.122 390 T HN 0.182 nan 8.240 nan 0.000 0.600 391 K N 4.036 124.492 120.400 0.093 0.000 2.316 391 K HA 0.477 4.797 4.320 0.000 0.000 0.267 391 K C -0.592 176.090 176.600 0.136 0.000 1.025 391 K CA -0.501 55.858 56.287 0.121 0.000 0.896 391 K CB 1.743 34.310 32.500 0.112 0.000 1.124 391 K HN 0.404 nan 8.250 nan 0.000 0.451 392 L N 1.595 122.918 121.223 0.167 0.000 2.334 392 L HA 0.479 4.819 4.340 0.000 0.000 0.272 392 L C 0.205 177.201 176.870 0.211 0.000 1.020 392 L CA -0.606 54.346 54.840 0.187 0.000 0.812 392 L CB 1.896 44.062 42.059 0.179 0.000 1.264 392 L HN 0.693 nan 8.230 nan 0.000 0.439 393 S N 0.064 115.922 115.700 0.263 0.000 2.607 393 S HA 0.733 5.203 4.470 0.000 0.000 0.273 393 S C -1.155 173.715 174.600 0.450 0.000 1.148 393 S CA -0.803 57.566 58.200 0.281 0.000 0.833 393 S CB 1.896 65.175 63.200 0.132 0.000 1.130 393 S HN 0.629 nan 8.310 nan 0.000 0.470 394 Y N -0.548 119.868 120.300 0.194 0.000 2.805 394 Y HA 0.793 5.343 4.550 0.000 0.000 0.323 394 Y C -0.647 175.334 175.900 0.134 0.000 1.279 394 Y CA -1.493 56.776 58.100 0.282 0.000 1.103 394 Y CB 1.196 39.738 38.460 0.135 0.000 1.324 394 Y HN 0.892 nan 8.280 nan 0.000 0.498 395 R N 2.266 122.813 120.500 0.078 0.000 2.360 395 R HA 0.541 4.881 4.340 0.000 0.000 0.318 395 R C -3.061 173.220 176.300 -0.032 0.000 0.950 395 R CA -1.971 54.048 56.100 -0.136 0.000 0.837 395 R CB 1.430 31.734 30.300 0.008 0.000 1.165 395 R HN 0.500 nan 8.270 nan 0.000 0.458 396 P HA 0.021 nan 4.420 nan 0.000 0.272 396 P C -1.032 176.301 177.300 0.055 0.000 1.240 396 P CA -0.314 62.806 63.100 0.033 0.000 0.791 396 P CB 0.414 32.086 31.700 -0.046 0.000 0.978 397 R N 1.358 121.910 120.500 0.087 0.000 2.457 397 R HA 0.003 4.343 4.340 0.000 0.000 0.335 397 R C -0.417 175.902 176.300 0.031 0.000 1.003 397 R CA 0.141 56.279 56.100 0.064 0.000 1.003 397 R CB -0.896 29.444 30.300 0.067 0.000 0.950 397 R HN 0.425 nan 8.270 nan 0.000 0.428 398 D N 0.428 120.841 120.400 0.022 0.000 2.439 398 D HA -0.149 4.491 4.640 0.000 0.000 0.172 398 D C -0.751 175.540 176.300 -0.015 0.000 1.026 398 D CA 1.594 55.598 54.000 0.006 0.000 1.043 398 D CB -0.879 39.925 40.800 0.008 0.000 1.098 398 D HN 0.598 nan 8.370 nan 0.000 0.467 399 S N 0.875 116.558 115.700 -0.029 0.000 2.414 399 S HA 0.160 4.630 4.470 0.000 0.000 0.290 399 S C 0.820 175.371 174.600 -0.082 0.000 1.160 399 S CA -0.268 57.897 58.200 -0.058 0.000 1.069 399 S CB 0.463 63.618 63.200 -0.076 0.000 1.012 399 S HN 0.136 nan 8.310 nan 0.000 0.510 400 N N 3.839 122.493 118.700 -0.077 0.000 2.441 400 N HA 0.050 4.790 4.740 0.000 0.000 0.225 400 N C 0.064 175.488 175.510 -0.142 0.000 1.208 400 N CA -0.008 52.989 53.050 -0.089 0.000 0.847 400 N CB 0.058 38.509 38.487 -0.060 0.000 1.121 400 N HN 0.792 nan 8.380 nan 0.000 0.479 401 E N -1.531 118.562 120.200 -0.179 0.000 2.445 401 E HA 0.315 4.665 4.350 0.000 0.000 0.279 401 E C -0.987 175.436 176.600 -0.294 0.000 1.018 401 E CA -0.861 55.394 56.400 -0.242 0.000 0.816 401 E CB 1.001 30.590 29.700 -0.185 0.000 1.356 401 E HN -0.133 nan 8.360 nan 0.000 0.462 402 L N 0.945 121.962 121.223 -0.344 0.000 2.375 402 L HA 0.507 4.848 4.340 0.000 0.000 0.271 402 L C -0.397 176.300 176.870 -0.288 0.000 1.107 402 L CA -1.078 53.539 54.840 -0.372 0.000 0.806 402 L CB 1.137 42.957 42.059 -0.399 0.000 1.146 402 L HN 0.330 nan 8.230 nan 0.000 0.447 403 V N 2.441 122.136 119.914 -0.364 0.000 2.604 403 V HA 0.359 4.479 4.120 0.000 0.000 0.305 403 V C -2.198 173.834 176.094 -0.103 0.000 1.043 403 V CA -1.962 60.173 62.300 -0.273 0.000 0.888 403 V CB 1.923 33.497 31.823 -0.415 0.000 0.995 403 V HN 0.610 nan 8.190 nan 0.000 0.429 404 P HA 0.047 nan 4.420 nan 0.000 0.265 404 P C -0.585 176.803 177.300 0.146 0.000 1.187 404 P CA 0.111 63.245 63.100 0.057 0.000 0.766 404 P CB 0.465 32.172 31.700 0.011 0.000 0.820 405 L N 3.071 124.388 121.223 0.157 0.000 2.292 405 L HA 0.461 4.801 4.340 0.000 0.000 0.284 405 L C 0.398 177.126 176.870 -0.237 0.000 1.065 405 L CA 0.348 55.256 54.840 0.113 0.000 0.806 405 L CB 0.866 43.063 42.059 0.229 0.000 1.175 405 L HN 0.635 nan 8.230 nan 0.000 0.431 406 S N 2.163 117.590 115.700 -0.455 0.000 2.672 406 S HA 0.307 4.777 4.470 0.000 0.000 0.271 406 S C 0.455 174.695 174.600 -0.600 0.000 1.171 406 S CA -0.782 56.835 58.200 -0.971 0.000 0.817 406 S CB 1.245 64.165 63.200 -0.467 0.000 1.150 406 S HN 0.622 nan 8.310 nan 0.000 0.478 407 E N 1.193 121.131 120.200 -0.436 0.000 2.118 407 E HA -0.209 4.141 4.350 0.000 0.000 0.195 407 E C 0.664 177.237 176.600 -0.045 0.000 0.992 407 E CA 1.902 58.268 56.400 -0.057 0.000 0.804 407 E CB -0.808 28.904 29.700 0.021 0.000 0.741 407 E HN 0.737 nan 8.360 nan 0.000 0.458 408 D N 1.416 121.765 120.400 -0.085 0.000 2.123 408 D HA -0.073 4.567 4.640 0.000 0.000 0.200 408 D C 1.288 177.573 176.300 -0.025 0.000 0.976 408 D CA 1.524 55.500 54.000 -0.040 0.000 0.831 408 D CB 0.051 40.827 40.800 -0.039 0.000 0.974 408 D HN 0.215 nan 8.370 nan 0.000 0.469 412 D N 1.008 121.407 120.400 -0.002 0.000 2.144 412 D HA 0.035 4.675 4.640 0.000 0.000 0.200 412 D C 1.626 177.862 176.300 -0.106 0.000 0.978 412 D CA 1.691 55.694 54.000 0.005 0.000 0.833 412 D CB 0.106 40.947 40.800 0.068 0.000 0.961 412 D HN 0.401 nan 8.370 nan 0.000 0.470 413 A N -0.242 122.303 122.820 -0.458 0.000 1.902 413 A HA -0.133 4.187 4.320 0.000 0.000 0.217 413 A C 2.201 179.597 177.584 -0.313 0.000 1.181 413 A CA 1.335 52.905 52.037 -0.777 0.000 0.623 413 A CB -1.476 16.854 19.000 -1.116 0.000 0.818 413 A HN 0.514 nan 8.150 nan 0.000 0.443 414 W N -0.277 120.950 121.300 -0.123 0.000 2.421 414 W HA 0.035 4.695 4.660 0.000 0.000 0.270 414 W C 2.185 178.706 176.519 0.002 0.000 1.233 414 W CA 0.441 57.764 57.345 -0.037 0.000 1.226 414 W CB -0.025 29.414 29.460 -0.035 0.000 1.121 414 W HN 0.429 nan 8.180 nan 0.000 0.579 415 G N -0.601 108.323 108.800 0.207 0.000 3.061 415 G HA2 -0.110 3.850 3.960 0.000 0.000 0.208 415 G HA3 -0.110 3.850 3.960 0.000 0.000 0.208 415 G C 1.107 176.088 174.900 0.135 0.000 1.175 415 G CA 0.270 45.461 45.100 0.152 0.000 0.812 415 G HN 0.123 nan 8.290 nan 0.000 0.523 416 Q N 0.017 119.903 119.800 0.143 0.000 2.159 416 Q HA 0.197 4.537 4.340 0.000 0.000 0.217 416 Q C 0.394 176.472 176.000 0.130 0.000 0.818 416 Q CA -0.215 55.671 55.803 0.139 0.000 1.008 416 Q CB 1.013 29.861 28.738 0.184 0.000 1.148 416 Q HN 0.237 nan 8.270 nan 0.000 0.491 417 V N 2.087 122.098 119.914 0.162 0.000 2.540 417 V HA 0.013 4.133 4.120 0.000 0.000 0.297 417 V C 0.418 176.543 176.094 0.051 0.000 1.024 417 V CA 0.573 62.968 62.300 0.158 0.000 1.105 417 V CB 0.441 32.436 31.823 0.286 0.000 0.938 417 V HN 0.068 nan 8.190 nan 0.000 0.482 418 K N 4.939 125.349 120.400 0.017 0.000 2.502 418 K HA 0.287 4.607 4.320 0.000 0.000 0.254 418 K C 0.496 177.051 176.600 -0.075 0.000 0.947 418 K CA -0.554 55.716 56.287 -0.029 0.000 0.834 418 K CB 0.469 32.979 32.500 0.017 0.000 1.112 418 K HN 0.773 nan 8.250 nan 0.000 0.427 419 N N 4.376 122.970 118.700 -0.176 0.000 2.705 419 N HA -0.256 4.484 4.740 0.000 0.000 0.255 419 N C -1.005 174.446 175.510 -0.098 0.000 1.008 419 N CA 1.233 54.177 53.050 -0.176 0.000 0.742 419 N CB -0.524 37.955 38.487 -0.013 0.000 0.906 419 N HN 0.859 nan 8.380 nan 0.000 0.541 420 Y N -4.714 115.447 120.300 -0.231 0.000 4.929 420 Y HA -0.330 4.220 4.550 0.000 0.000 0.253 420 Y C 0.708 176.478 175.900 -0.217 0.000 0.946 420 Y CA 0.937 58.718 58.100 -0.531 0.000 1.905 420 Y CB -1.982 36.049 38.460 -0.714 0.000 1.400 420 Y HN 0.514 nan 8.280 nan 0.000 0.531 421 C N 1.222 120.545 119.300 0.038 0.000 2.379 421 C HA 0.781 5.241 4.460 0.000 0.000 0.323 421 C C -0.111 174.936 174.990 0.095 0.000 1.262 421 C CA -1.298 57.771 59.018 0.084 0.000 1.581 421 C CB 0.396 28.156 27.740 0.034 0.000 2.221 421 C HN 0.284 nan 8.230 nan 0.000 0.497 422 L N 6.347 127.639 121.223 0.115 0.000 2.272 422 L HA 0.563 4.903 4.340 0.000 0.000 0.289 422 L C 0.264 177.086 176.870 -0.080 0.000 1.032 422 L CA 0.663 55.520 54.840 0.027 0.000 0.810 422 L CB 1.516 43.538 42.059 -0.063 0.000 1.205 422 L HN 0.808 nan 8.230 nan 0.000 0.422 423 T N 6.549 121.043 114.554 -0.100 0.000 2.806 423 T HA 0.613 4.963 4.350 0.000 0.000 0.290 423 T C -0.104 174.416 174.700 -0.301 0.000 0.966 423 T CA -0.204 61.720 62.100 -0.294 0.000 1.060 423 T CB 0.569 69.230 68.868 -0.346 0.000 0.927 423 T HN 0.482 nan 8.240 nan 0.000 0.485 424 L N 1.595 122.566 121.223 -0.420 0.000 2.283 424 L HA 0.680 5.020 4.340 0.000 0.000 0.259 424 L C -0.751 175.914 176.870 -0.342 0.000 1.027 424 L CA -1.189 53.548 54.840 -0.171 0.000 0.828 424 L CB 2.009 44.036 42.059 -0.053 0.000 1.380 424 L HN 0.478 nan 8.230 nan 0.000 0.425 425 W N 0.464 121.818 121.300 0.089 0.000 2.739 425 W HA 0.469 5.129 4.660 0.000 0.000 0.331 425 W C -1.167 175.408 176.519 0.094 0.000 1.049 425 W CA -0.577 56.839 57.345 0.118 0.000 1.234 425 W CB 2.059 31.585 29.460 0.110 0.000 1.404 425 W HN 0.355 nan 8.180 nan 0.000 0.477 426 C N 3.433 122.904 119.300 0.285 0.000 2.345 426 C HA 0.359 4.819 4.460 0.000 0.000 0.323 426 C C 0.343 175.501 174.990 0.280 0.000 1.276 426 C CA -0.273 58.876 59.018 0.219 0.000 1.543 426 C CB 0.118 27.929 27.740 0.118 0.000 2.211 426 C HN 0.641 nan 8.230 nan 0.000 0.493 427 E N 3.612 123.942 120.200 0.216 0.000 2.413 427 E HA 0.199 4.550 4.350 0.000 0.000 0.263 427 E C -0.168 176.574 176.600 0.237 0.000 1.015 427 E CA 0.655 57.162 56.400 0.179 0.000 0.916 427 E CB 0.618 30.392 29.700 0.122 0.000 0.947 427 E HN 0.839 nan 8.360 nan 0.000 0.440 428 N N 0.000 118.770 118.700 0.117 0.000 0.000 428 N HA 0.000 4.740 4.740 0.000 0.000 0.000 428 N CA 0.000 53.038 53.050 -0.020 0.000 0.000 428 N CB 0.000 38.273 38.487 -0.356 0.000 0.000 428 N HN 0.000 nan 8.380 nan 0.000 0.000