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 1wsu_1_C DATA FIRST_RESID 517 DATA SEQUENCE KLLKDLEDKY RVSRWQPPSF KEVAXXXXXX XXXXEELLHY LVREGVLVKI DATA SEQUENCE NDEFYWHRQA LGEAREVIKN LASTGPFGLA EARDALGSSR KYVLPLLEYL DATA SEQUENCE DQVKFTRXXX XKRVVV 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 517 K HA 0.000 nan 4.320 nan 0.000 0.191 517 K C 0.000 176.624 176.600 0.040 0.000 0.988 517 K CA 0.000 56.304 56.287 0.028 0.000 0.838 517 K CB 0.000 32.512 32.500 0.020 0.000 1.064 518 L N 1.977 123.224 121.223 0.040 0.000 2.265 518 L HA 0.238 4.580 4.340 0.004 0.000 0.215 518 L C 1.463 178.381 176.870 0.080 0.000 1.117 518 L CA 1.616 56.490 54.840 0.056 0.000 0.782 518 L CB -0.308 41.782 42.059 0.050 0.000 0.914 518 L HN 0.397 nan 8.230 nan 0.000 0.441 519 L N -1.280 119.989 121.223 0.076 0.000 2.270 519 L HA -0.059 4.284 4.340 0.004 0.000 0.210 519 L C 2.333 179.268 176.870 0.108 0.000 1.104 519 L CA 0.366 55.271 54.840 0.109 0.000 0.804 519 L CB -0.487 41.646 42.059 0.123 0.000 0.937 519 L HN 0.158 nan 8.230 nan 0.000 0.450 520 K N 0.075 120.525 120.400 0.083 0.000 2.076 520 K HA -0.078 4.245 4.320 0.004 0.000 0.204 520 K C 1.542 178.186 176.600 0.073 0.000 1.051 520 K CA 1.172 57.502 56.287 0.073 0.000 0.949 520 K CB -0.379 32.151 32.500 0.051 0.000 0.726 520 K HN 0.188 nan 8.250 nan 0.000 0.443 521 D N 1.206 121.649 120.400 0.071 0.000 2.144 521 D HA -0.063 4.580 4.640 0.004 0.000 0.200 521 D C 2.022 178.388 176.300 0.111 0.000 0.978 521 D CA 0.634 54.676 54.000 0.069 0.000 0.833 521 D CB -0.139 40.695 40.800 0.057 0.000 0.961 521 D HN 0.001 nan 8.370 nan 0.000 0.470 522 L N 0.537 121.848 121.223 0.148 0.000 2.042 522 L HA -0.188 4.155 4.340 0.004 0.000 0.210 522 L C 2.437 179.486 176.870 0.299 0.000 1.076 522 L CA 1.291 56.274 54.840 0.238 0.000 0.749 522 L CB -0.345 41.845 42.059 0.218 0.000 0.893 522 L HN 0.109 nan 8.230 nan 0.000 0.432 523 E N 0.158 120.475 120.200 0.195 0.000 2.051 523 E HA -0.254 4.099 4.350 0.004 0.000 0.192 523 E C 1.696 178.378 176.600 0.137 0.000 0.991 523 E CA 1.673 58.188 56.400 0.191 0.000 0.799 523 E CB 0.111 29.901 29.700 0.150 0.000 0.748 523 E HN 0.417 nan 8.360 nan 0.000 0.449 524 D N 0.339 120.781 120.400 0.069 0.000 2.104 524 D HA -0.182 4.461 4.640 0.004 0.000 0.194 524 D C 1.848 178.141 176.300 -0.010 0.000 0.994 524 D CA 1.181 55.176 54.000 -0.009 0.000 0.830 524 D CB -0.275 40.519 40.800 -0.010 0.000 0.959 524 D HN 0.015 nan 8.370 nan 0.000 0.452 525 K N -0.039 120.386 120.400 0.043 0.000 2.074 525 K HA -0.194 4.128 4.320 0.004 0.000 0.209 525 K C 1.943 178.485 176.600 -0.097 0.000 1.048 525 K CA 1.357 57.627 56.287 -0.027 0.000 0.926 525 K CB -0.644 31.855 32.500 -0.001 0.000 0.713 525 K HN 0.248 nan 8.250 nan 0.000 0.444 526 Y N -0.053 120.227 120.300 -0.033 0.000 2.243 526 Y HA 0.040 4.593 4.550 0.004 0.000 0.293 526 Y C 2.518 178.335 175.900 -0.139 0.000 1.124 526 Y CA 1.608 59.684 58.100 -0.040 0.000 1.159 526 Y CB -0.245 38.272 38.460 0.096 0.000 1.008 526 Y HN 0.093 nan 8.280 nan 0.000 0.527 527 R N 0.097 120.544 120.500 -0.089 0.000 2.073 527 R HA -0.133 4.209 4.340 0.004 0.000 0.234 527 R C 1.897 178.043 176.300 -0.256 0.000 1.134 527 R CA 1.807 57.691 56.100 -0.361 0.000 0.952 527 R CB -0.614 29.355 30.300 -0.551 0.000 0.850 527 R HN 0.168 nan 8.270 nan 0.000 0.433 528 V N 0.533 120.327 119.914 -0.201 0.000 2.343 528 V HA -0.200 3.923 4.120 0.004 0.000 0.247 528 V C 2.230 178.178 176.094 -0.242 0.000 1.051 528 V CA 2.120 64.301 62.300 -0.198 0.000 1.036 528 V CB -0.310 31.422 31.823 -0.152 0.000 0.654 528 V HN 0.393 nan 8.190 nan 0.000 0.451 529 S N -1.525 114.021 115.700 -0.258 0.000 2.402 529 S HA -0.083 4.389 4.470 0.004 0.000 0.229 529 S C 1.365 175.720 174.600 -0.408 0.000 1.021 529 S CA 0.728 58.730 58.200 -0.330 0.000 0.974 529 S CB -0.097 62.883 63.200 -0.367 0.000 0.800 529 S HN 0.456 nan 8.310 nan 0.000 0.484 530 R N -0.556 119.719 120.500 -0.375 0.000 3.943 530 R HA -0.203 4.140 4.340 0.004 0.000 0.368 530 R C 0.533 176.517 176.300 -0.526 0.000 0.242 530 R CA 2.028 57.868 56.100 -0.433 0.000 1.197 530 R CB -1.643 28.267 30.300 -0.649 0.000 0.990 530 R HN 0.469 nan 8.270 nan 0.000 0.565 531 W N 2.221 123.186 121.300 -0.558 0.000 3.204 531 W HA 0.142 4.804 4.660 0.004 0.000 0.249 531 W C 0.615 176.580 176.519 -0.923 0.000 1.322 531 W CA 0.498 57.377 57.345 -0.778 0.000 1.593 531 W CB -0.376 28.974 29.460 -0.183 0.000 1.122 531 W HN 0.356 nan 8.180 nan 0.000 0.710 532 Q N 0.592 119.905 119.800 -0.812 0.000 3.230 532 Q HA 0.142 4.485 4.340 0.004 0.000 0.303 532 Q C -2.317 173.083 176.000 -1.000 0.000 0.884 532 Q CA -1.434 53.603 55.803 -1.275 0.000 0.859 532 Q CB 1.869 29.936 28.738 -1.118 0.000 1.432 532 Q HN -0.189 nan 8.270 nan 0.000 0.403 533 P HA 0.171 nan 4.420 nan 0.000 0.274 533 P C -2.623 174.456 177.300 -0.368 0.000 1.231 533 P CA -1.252 61.489 63.100 -0.598 0.000 0.790 533 P CB 0.763 32.126 31.700 -0.561 0.000 0.951 534 P HA 0.055 nan 4.420 nan 0.000 0.277 534 P C 0.224 177.596 177.300 0.121 0.000 1.240 534 P CA -0.026 63.008 63.100 -0.109 0.000 0.798 534 P CB 0.688 32.259 31.700 -0.216 0.000 0.979 535 S N 1.827 117.698 115.700 0.285 0.000 2.634 535 S HA 0.139 4.612 4.470 0.004 0.000 0.261 535 S C 1.136 175.900 174.600 0.272 0.000 1.271 535 S CA -0.645 57.774 58.200 0.366 0.000 0.985 535 S CB -0.283 63.078 63.200 0.269 0.000 0.968 535 S HN 0.490 nan 8.310 nan 0.000 0.568 536 F N 1.416 121.375 119.950 0.014 0.000 2.126 536 F HA -0.136 4.393 4.527 0.004 0.000 0.299 536 F C 2.240 178.052 175.800 0.021 0.000 1.096 536 F CA 1.418 59.414 58.000 -0.006 0.000 1.255 536 F CB -0.060 38.900 39.000 -0.067 0.000 0.997 536 F HN 0.631 nan 8.300 nan 0.000 0.479 537 K N 0.377 120.833 120.400 0.093 0.000 2.025 537 K HA -0.195 4.128 4.320 0.004 0.000 0.207 537 K C 1.760 178.365 176.600 0.008 0.000 1.049 537 K CA 1.797 58.065 56.287 -0.031 0.000 0.933 537 K CB -0.262 32.227 32.500 -0.018 0.000 0.714 537 K HN 0.347 nan 8.250 nan 0.000 0.438 538 E N 0.445 120.678 120.200 0.055 0.000 2.070 538 E HA -0.212 4.141 4.350 0.004 0.000 0.197 538 E C 2.073 178.693 176.600 0.034 0.000 1.004 538 E CA 1.917 58.340 56.400 0.038 0.000 0.805 538 E CB -0.231 29.496 29.700 0.045 0.000 0.744 538 E HN 0.273 nan 8.360 nan 0.000 0.451 539 V N -0.776 119.184 119.914 0.076 0.000 2.548 539 V HA 0.073 4.196 4.120 0.004 0.000 0.249 539 V C 1.317 177.464 176.094 0.090 0.000 1.055 539 V CA 0.661 63.022 62.300 0.102 0.000 1.065 539 V CB -0.864 31.088 31.823 0.214 0.000 0.681 539 V HN 0.147 nan 8.190 nan 0.000 0.462 552 E N 1.068 121.403 120.200 0.225 0.000 2.058 552 E HA -0.078 4.275 4.350 0.004 0.000 0.194 552 E C 1.793 178.492 176.600 0.165 0.000 0.997 552 E CA 2.190 58.693 56.400 0.172 0.000 0.801 552 E CB -0.175 29.601 29.700 0.126 0.000 0.746 552 E HN 0.462 nan 8.360 nan 0.000 0.450 553 L N -0.376 120.952 121.223 0.175 0.000 2.084 553 L HA -0.013 4.330 4.340 0.004 0.000 0.202 553 L C 2.633 179.623 176.870 0.201 0.000 1.074 553 L CA 0.592 55.535 54.840 0.172 0.000 0.757 553 L CB -0.555 41.600 42.059 0.160 0.000 0.918 553 L HN 0.153 nan 8.230 nan 0.000 0.444 554 L N -0.389 120.945 121.223 0.186 0.000 1.997 554 L HA -0.345 3.998 4.340 0.004 0.000 0.216 554 L C 2.729 179.623 176.870 0.040 0.000 1.074 554 L CA 1.886 56.789 54.840 0.105 0.000 0.763 554 L CB -0.980 41.200 42.059 0.203 0.000 0.890 554 L HN 0.401 nan 8.230 nan 0.000 0.434 555 H N -1.353 117.706 119.070 -0.020 0.000 2.390 555 H HA -0.291 4.267 4.556 0.004 0.000 0.298 555 H C 2.326 177.642 175.328 -0.019 0.000 1.106 555 H CA 1.908 57.924 56.048 -0.054 0.000 1.297 555 H CB 0.046 29.813 29.762 0.009 0.000 1.375 555 H HN 0.368 nan 8.280 nan 0.000 0.509 556 Y N 1.326 121.571 120.300 -0.093 0.000 2.114 556 Y HA -0.204 4.349 4.550 0.004 0.000 0.284 556 Y C 2.362 178.192 175.900 -0.116 0.000 1.143 556 Y CA 1.610 59.617 58.100 -0.155 0.000 1.135 556 Y CB -0.554 37.855 38.460 -0.085 0.000 0.980 556 Y HN 0.144 nan 8.280 nan 0.000 0.499 557 L N -1.015 120.102 121.223 -0.177 0.000 2.131 557 L HA -0.207 4.136 4.340 0.004 0.000 0.210 557 L C 2.325 179.027 176.870 -0.281 0.000 1.092 557 L CA 1.001 55.684 54.840 -0.262 0.000 0.759 557 L CB -0.790 41.203 42.059 -0.110 0.000 0.903 557 L HN 0.137 nan 8.230 nan 0.000 0.435 558 V N -0.080 119.692 119.914 -0.238 0.000 2.343 558 V HA -0.276 3.846 4.120 0.004 0.000 0.247 558 V C 2.596 178.575 176.094 -0.191 0.000 1.051 558 V CA 1.818 63.984 62.300 -0.223 0.000 1.036 558 V CB -0.695 31.007 31.823 -0.203 0.000 0.654 558 V HN 0.476 nan 8.190 nan 0.000 0.451 559 R N -0.014 120.358 120.500 -0.214 0.000 2.280 559 R HA -0.094 4.249 4.340 0.004 0.000 0.207 559 R C 1.592 177.730 176.300 -0.270 0.000 1.043 559 R CA 0.878 56.849 56.100 -0.216 0.000 1.006 559 R CB 0.119 30.263 30.300 -0.260 0.000 0.885 559 R HN 0.496 nan 8.270 nan 0.000 0.467 560 E N -0.931 119.052 120.200 -0.362 0.000 2.481 560 E HA 0.103 4.456 4.350 0.004 0.000 0.198 560 E C 0.945 177.414 176.600 -0.218 0.000 1.027 560 E CA 0.643 56.839 56.400 -0.339 0.000 0.900 560 E CB 0.999 30.394 29.700 -0.508 0.000 0.993 560 E HN 0.517 nan 8.360 nan 0.000 0.482 561 G N 1.041 109.722 108.800 -0.197 0.000 2.176 561 G HA2 -0.322 3.640 3.960 0.004 0.000 0.253 561 G HA3 -0.322 3.640 3.960 0.004 0.000 0.253 561 G C 1.220 176.006 174.900 -0.190 0.000 0.979 561 G CA 0.549 45.553 45.100 -0.160 0.000 0.641 561 G HN 0.242 nan 8.290 nan 0.000 0.530 562 V N 0.122 119.909 119.914 -0.212 0.000 2.346 562 V HA 0.274 4.397 4.120 0.004 0.000 0.244 562 V C 1.714 177.618 176.094 -0.316 0.000 1.037 562 V CA 1.947 64.105 62.300 -0.236 0.000 1.029 562 V CB -0.266 31.477 31.823 -0.135 0.000 0.663 562 V HN 0.417 nan 8.190 nan 0.000 0.454 563 L N -1.010 120.065 121.223 -0.248 0.000 2.286 563 L HA 0.718 5.060 4.340 0.004 0.000 0.265 563 L C -1.100 175.640 176.870 -0.217 0.000 1.012 563 L CA -0.709 53.992 54.840 -0.233 0.000 0.818 563 L CB 2.239 44.117 42.059 -0.301 0.000 1.337 563 L HN -0.152 nan 8.230 nan 0.000 0.438 564 V N 0.684 120.493 119.914 -0.176 0.000 2.711 564 V HA 0.231 4.353 4.120 0.004 0.000 0.304 564 V C -0.466 175.511 176.094 -0.196 0.000 1.097 564 V CA -0.887 61.301 62.300 -0.186 0.000 0.906 564 V CB 2.077 33.820 31.823 -0.134 0.000 1.015 564 V HN 0.651 nan 8.190 nan 0.000 0.427 565 K N 3.188 123.434 120.400 -0.257 0.000 2.339 565 K HA 0.334 4.656 4.320 0.004 0.000 0.286 565 K C 0.049 176.585 176.600 -0.107 0.000 1.050 565 K CA -0.234 56.022 56.287 -0.050 0.000 0.956 565 K CB 0.934 33.394 32.500 -0.067 0.000 0.990 565 K HN 0.539 nan 8.250 nan 0.000 0.475 566 I N 3.094 123.656 120.570 -0.015 0.000 2.927 566 I HA -0.029 4.144 4.170 0.004 0.000 0.268 566 I C 0.285 176.437 176.117 0.057 0.000 1.153 566 I CA 0.528 61.682 61.300 -0.243 0.000 1.459 566 I CB -0.234 37.642 38.000 -0.206 0.000 1.149 566 I HN 0.835 nan 8.210 nan 0.000 0.443 567 N N -2.076 116.687 118.700 0.104 0.000 3.308 567 N HA 0.051 4.793 4.740 0.004 0.000 0.276 567 N C -0.173 175.331 175.510 -0.011 0.000 1.533 567 N CA -0.479 52.592 53.050 0.035 0.000 0.878 567 N CB 0.191 38.654 38.487 -0.040 0.000 1.566 567 N HN -0.239 nan 8.380 nan 0.000 0.546 568 D N 0.079 120.444 120.400 -0.059 0.000 2.264 568 D HA -0.073 4.570 4.640 0.004 0.000 0.208 568 D C 0.767 176.954 176.300 -0.188 0.000 0.966 568 D CA 1.119 55.071 54.000 -0.080 0.000 0.864 568 D CB 0.496 41.273 40.800 -0.039 0.000 0.933 568 D HN 0.561 nan 8.370 nan 0.000 0.499 569 E N -0.072 119.940 120.200 -0.312 0.000 1.998 569 E HA -0.057 4.296 4.350 0.004 0.000 0.195 569 E C 0.313 176.672 176.600 -0.402 0.000 0.994 569 E CA 0.778 56.901 56.400 -0.462 0.000 0.835 569 E CB 0.053 29.199 29.700 -0.922 0.000 0.786 569 E HN 0.198 nan 8.360 nan 0.000 0.467 570 F N -1.612 118.311 119.950 -0.044 0.000 2.603 570 F HA 0.551 5.081 4.527 0.004 0.000 0.317 570 F C -0.812 175.061 175.800 0.121 0.000 1.066 570 F CA -1.846 56.135 58.000 -0.032 0.000 0.941 570 F CB 0.276 39.356 39.000 0.134 0.000 1.291 570 F HN -0.155 nan 8.300 nan 0.000 0.472 571 Y N -0.365 120.338 120.300 0.671 0.000 2.534 571 Y HA 0.602 5.154 4.550 0.004 0.000 0.329 571 Y C -0.963 175.349 175.900 0.687 0.000 1.154 571 Y CA -1.744 56.656 58.100 0.499 0.000 1.192 571 Y CB 1.143 39.668 38.460 0.108 0.000 1.275 571 Y HN 0.619 nan 8.280 nan 0.000 0.491 572 W N -0.479 121.018 121.300 0.329 0.000 2.761 572 W HA 0.369 5.031 4.660 0.003 0.000 0.340 572 W C -0.454 176.169 176.519 0.173 0.000 1.072 572 W CA -1.019 56.486 57.345 0.267 0.000 1.215 572 W CB 0.680 30.221 29.460 0.136 0.000 1.420 572 W HN 0.455 nan 8.180 nan 0.000 0.519 573 H N 1.725 120.989 119.070 0.324 0.000 2.732 573 H HA 0.135 4.694 4.556 0.004 0.000 0.351 573 H C 1.609 177.052 175.328 0.193 0.000 1.090 573 H CA 0.777 56.931 56.048 0.177 0.000 1.431 573 H CB 1.030 30.875 29.762 0.140 0.000 1.447 573 H HN 0.519 nan 8.280 nan 0.000 0.582 574 R N 2.252 122.583 120.500 -0.283 0.000 2.092 574 R HA -0.168 4.175 4.340 0.004 0.000 0.231 574 R C 1.544 177.852 176.300 0.013 0.000 1.119 574 R CA 1.492 57.523 56.100 -0.115 0.000 0.970 574 R CB 0.144 30.333 30.300 -0.186 0.000 0.864 574 R HN 0.674 nan 8.270 nan 0.000 0.440 575 Q N -0.151 119.672 119.800 0.039 0.000 2.046 575 Q HA -0.027 4.316 4.340 0.004 0.000 0.200 575 Q C 1.929 178.112 176.000 0.305 0.000 0.975 575 Q CA 2.036 57.968 55.803 0.215 0.000 0.836 575 Q CB -0.240 28.696 28.738 0.331 0.000 0.896 575 Q HN 0.428 nan 8.270 nan 0.000 0.428 576 A N 0.079 123.148 122.820 0.414 0.000 1.902 576 A HA -0.165 4.158 4.320 0.004 0.000 0.217 576 A C 1.942 179.936 177.584 0.683 0.000 1.181 576 A CA 1.453 53.784 52.037 0.490 0.000 0.623 576 A CB -0.757 18.468 19.000 0.375 0.000 0.818 576 A HN 0.404 nan 8.150 nan 0.000 0.443 577 L N 0.199 121.741 121.223 0.533 0.000 2.131 577 L HA 0.007 4.350 4.340 0.004 0.000 0.210 577 L C 2.248 179.207 176.870 0.149 0.000 1.092 577 L CA 2.031 57.079 54.840 0.348 0.000 0.759 577 L CB -1.231 40.928 42.059 0.166 0.000 0.903 577 L HN 0.301 nan 8.230 nan 0.000 0.435 578 G N -0.129 108.767 108.800 0.159 0.000 2.604 578 G HA2 -0.297 3.666 3.960 0.004 0.000 0.216 578 G HA3 -0.297 3.666 3.960 0.004 0.000 0.216 578 G C 1.230 176.190 174.900 0.101 0.000 1.265 578 G CA 0.755 45.905 45.100 0.082 0.000 0.804 578 G HN 0.584 nan 8.290 nan 0.000 0.579 579 E N 1.527 121.857 120.200 0.217 0.000 2.409 579 E HA 0.115 4.467 4.350 0.004 0.000 0.198 579 E C 2.291 179.009 176.600 0.195 0.000 1.024 579 E CA 1.039 57.581 56.400 0.238 0.000 0.861 579 E CB -0.316 29.576 29.700 0.320 0.000 0.788 579 E HN 0.356 nan 8.360 nan 0.000 0.521 580 A N 2.032 124.921 122.820 0.115 0.000 1.930 580 A HA -0.099 4.223 4.320 0.004 0.000 0.215 580 A C 2.336 179.741 177.584 -0.297 0.000 1.176 580 A CA 1.271 53.035 52.037 -0.456 0.000 0.632 580 A CB -0.537 18.197 19.000 -0.444 0.000 0.819 580 A HN 0.289 nan 8.150 nan 0.000 0.445 581 R N -0.076 120.315 120.500 -0.182 0.000 2.115 581 R HA -0.078 4.265 4.340 0.004 0.000 0.226 581 R C 1.958 178.233 176.300 -0.042 0.000 1.100 581 R CA 1.567 57.525 56.100 -0.237 0.000 0.980 581 R CB -0.291 29.701 30.300 -0.512 0.000 0.875 581 R HN 0.617 nan 8.270 nan 0.000 0.445 582 E N 0.060 120.246 120.200 -0.022 0.000 2.150 582 E HA -0.124 4.228 4.350 0.004 0.000 0.193 582 E C 1.752 178.362 176.600 0.016 0.000 0.985 582 E CA 1.150 57.573 56.400 0.038 0.000 0.814 582 E CB 0.223 29.955 29.700 0.053 0.000 0.752 582 E HN 0.240 nan 8.360 nan 0.000 0.466 583 V N 1.374 121.258 119.914 -0.050 0.000 2.379 583 V HA -0.233 3.889 4.120 0.004 0.000 0.245 583 V C 2.298 178.309 176.094 -0.137 0.000 1.044 583 V CA 1.024 63.264 62.300 -0.101 0.000 1.036 583 V CB -0.282 31.405 31.823 -0.226 0.000 0.664 583 V HN 0.371 nan 8.190 nan 0.000 0.453 584 I N 0.302 120.791 120.570 -0.134 0.000 2.226 584 I HA -0.228 3.944 4.170 0.004 0.000 0.245 584 I C 2.423 178.461 176.117 -0.133 0.000 1.100 584 I CA 1.743 62.931 61.300 -0.187 0.000 1.374 584 I CB -1.128 36.885 38.000 0.022 0.000 1.057 584 I HN 0.381 nan 8.210 nan 0.000 0.413 585 K N 1.114 121.548 120.400 0.057 0.000 2.057 585 K HA -0.229 4.093 4.320 0.004 0.000 0.207 585 K C 1.849 178.440 176.600 -0.015 0.000 1.049 585 K CA 1.825 58.144 56.287 0.053 0.000 0.931 585 K CB -0.111 32.493 32.500 0.173 0.000 0.714 585 K HN 0.121 nan 8.250 nan 0.000 0.440 586 N N 0.324 119.011 118.700 -0.022 0.000 2.459 586 N HA -0.114 4.629 4.740 0.004 0.000 0.181 586 N C 1.411 176.885 175.510 -0.059 0.000 1.046 586 N CA 0.395 53.429 53.050 -0.026 0.000 0.904 586 N CB 0.082 38.562 38.487 -0.012 0.000 0.964 586 N HN 0.196 nan 8.380 nan 0.000 0.444 587 L N 0.053 121.200 121.223 -0.127 0.000 2.084 587 L HA 0.326 4.668 4.340 0.004 0.000 0.202 587 L C 1.803 178.599 176.870 -0.124 0.000 1.074 587 L CA 1.441 56.176 54.840 -0.176 0.000 0.757 587 L CB -1.082 40.760 42.059 -0.361 0.000 0.918 587 L HN 0.059 nan 8.230 nan 0.000 0.444 588 A N -1.165 121.579 122.820 -0.127 0.000 2.248 588 A HA -0.073 4.250 4.320 0.004 0.000 0.210 588 A C 2.188 179.795 177.584 0.039 0.000 1.174 588 A CA 1.291 53.370 52.037 0.070 0.000 0.750 588 A CB -0.842 18.261 19.000 0.171 0.000 0.780 588 A HN 0.565 nan 8.150 nan 0.000 0.478 589 S N -0.822 114.877 115.700 -0.000 0.000 2.368 589 S HA -0.114 4.359 4.470 0.004 0.000 0.225 589 S C 1.718 176.326 174.600 0.012 0.000 1.030 589 S CA 1.735 59.937 58.200 0.003 0.000 0.999 589 S CB -0.316 62.882 63.200 -0.003 0.000 0.844 589 S HN 0.633 nan 8.310 nan 0.000 0.459 590 T N 1.252 115.816 114.554 0.016 0.000 3.327 590 T HA 0.500 4.853 4.350 0.004 0.000 0.241 590 T C 0.413 175.135 174.700 0.036 0.000 0.907 590 T CA 0.574 62.687 62.100 0.021 0.000 0.931 590 T CB -1.260 67.618 68.868 0.017 0.000 1.112 590 T HN 0.613 nan 8.240 nan 0.000 0.589 591 G N 2.057 110.883 108.800 0.044 0.000 2.549 591 G HA2 -0.087 3.875 3.960 0.004 0.000 0.404 591 G HA3 -0.087 3.875 3.960 0.004 0.000 0.404 591 G C -2.869 172.090 174.900 0.099 0.000 1.292 591 G CA -0.938 44.193 45.100 0.051 0.000 0.935 591 G HN 0.363 nan 8.290 nan 0.000 0.512 592 P HA 0.595 nan 4.420 nan 0.000 0.278 592 P C -0.315 177.098 177.300 0.188 0.000 1.270 592 P CA 0.540 63.669 63.100 0.049 0.000 0.800 592 P CB 0.080 31.759 31.700 -0.035 0.000 1.142 593 F N -4.608 115.330 119.950 -0.019 0.000 2.660 593 F HA 0.622 5.151 4.527 0.003 0.000 0.320 593 F C -0.498 175.300 175.800 -0.004 0.000 1.099 593 F CA -0.961 57.034 58.000 -0.009 0.000 1.061 593 F CB 0.070 39.064 39.000 -0.009 0.000 1.300 593 F HN 0.402 nan 8.300 nan 0.000 0.479 594 G N 1.885 110.759 108.800 0.124 0.000 2.537 594 G HA2 0.422 4.385 3.960 0.004 0.000 0.297 594 G HA3 0.422 4.385 3.960 0.004 0.000 0.297 594 G C 0.103 175.108 174.900 0.175 0.000 1.310 594 G CA -0.556 44.573 45.100 0.048 0.000 1.027 594 G HN 0.986 nan 8.290 nan 0.000 0.505 595 L N 0.659 121.947 121.223 0.109 0.000 2.012 595 L HA -0.043 4.300 4.340 0.004 0.000 0.210 595 L C 3.020 179.976 176.870 0.143 0.000 1.073 595 L CA 2.868 57.792 54.840 0.141 0.000 0.748 595 L CB -0.892 41.224 42.059 0.095 0.000 0.891 595 L HN 0.585 nan 8.230 nan 0.000 0.431 596 A N -0.572 122.314 122.820 0.110 0.000 1.873 596 A HA -0.294 4.028 4.320 0.004 0.000 0.218 596 A C 2.151 179.795 177.584 0.101 0.000 1.193 596 A CA 2.164 54.257 52.037 0.095 0.000 0.629 596 A CB -0.852 18.193 19.000 0.074 0.000 0.826 596 A HN 0.641 nan 8.150 nan 0.000 0.447 597 E N -0.419 119.854 120.200 0.120 0.000 2.085 597 E HA -0.160 4.193 4.350 0.004 0.000 0.194 597 E C 2.334 178.974 176.600 0.066 0.000 0.994 597 E CA 0.966 57.427 56.400 0.101 0.000 0.801 597 E CB -0.346 29.439 29.700 0.141 0.000 0.743 597 E HN 0.643 nan 8.360 nan 0.000 0.453 598 A N 1.937 124.829 122.820 0.120 0.000 1.883 598 A HA -0.238 4.085 4.320 0.004 0.000 0.217 598 A C 2.154 179.760 177.584 0.037 0.000 1.186 598 A CA 1.605 53.666 52.037 0.040 0.000 0.624 598 A CB -0.566 18.540 19.000 0.177 0.000 0.822 598 A HN 0.100 nan 8.150 nan 0.000 0.444 599 R N -0.301 120.251 120.500 0.087 0.000 2.105 599 R HA -0.197 4.146 4.340 0.004 0.000 0.239 599 R C 1.292 177.638 176.300 0.077 0.000 1.135 599 R CA 2.034 58.192 56.100 0.096 0.000 0.967 599 R CB -0.520 29.846 30.300 0.109 0.000 0.861 599 R HN 0.499 nan 8.270 nan 0.000 0.442 600 D N 0.342 120.777 120.400 0.059 0.000 2.097 600 D HA -0.122 4.520 4.640 0.004 0.000 0.195 600 D C 1.784 178.111 176.300 0.046 0.000 0.989 600 D CA 1.593 55.624 54.000 0.051 0.000 0.827 600 D CB -0.349 40.476 40.800 0.041 0.000 0.966 600 D HN 0.372 nan 8.370 nan 0.000 0.456 601 A N 0.522 123.349 122.820 0.012 0.000 1.933 601 A HA -0.093 4.230 4.320 0.004 0.000 0.218 601 A C 2.295 179.902 177.584 0.038 0.000 1.175 601 A CA 0.951 52.986 52.037 -0.002 0.000 0.628 601 A CB -0.636 18.315 19.000 -0.081 0.000 0.814 601 A HN 0.220 nan 8.150 nan 0.000 0.444 602 L N -1.294 119.941 121.223 0.020 0.000 2.509 602 L HA 0.192 4.534 4.340 0.004 0.000 0.222 602 L C 1.640 178.699 176.870 0.315 0.000 1.123 602 L CA 0.441 55.341 54.840 0.100 0.000 0.856 602 L CB -0.231 41.780 42.059 -0.080 0.000 0.985 602 L HN 0.549 nan 8.230 nan 0.000 0.456 603 G N 0.010 108.917 108.800 0.178 0.000 2.283 603 G HA2 -0.286 3.676 3.960 0.004 0.000 0.280 603 G HA3 -0.286 3.676 3.960 0.004 0.000 0.280 603 G C 0.453 175.429 174.900 0.127 0.000 1.029 603 G CA 0.583 45.767 45.100 0.141 0.000 0.840 603 G HN 0.361 nan 8.290 nan 0.000 0.505 604 S N -1.009 114.778 115.700 0.144 0.000 3.574 604 S HA 0.867 5.340 4.470 0.004 0.000 0.212 604 S C 0.696 175.380 174.600 0.141 0.000 1.056 604 S CA 0.418 58.692 58.200 0.123 0.000 1.501 604 S CB 1.001 64.305 63.200 0.173 0.000 0.931 604 S HN 1.644 nan 8.310 nan 0.000 0.630 605 S N -0.633 115.196 115.700 0.215 0.000 2.537 605 S HA 0.482 4.955 4.470 0.004 0.000 0.270 605 S C 0.023 174.756 174.600 0.221 0.000 1.142 605 S CA -0.899 57.425 58.200 0.207 0.000 0.870 605 S CB 1.447 64.785 63.200 0.231 0.000 1.112 605 S HN 0.484 nan 8.310 nan 0.000 0.466 606 R N 1.124 121.719 120.500 0.158 0.000 2.204 606 R HA -0.194 4.148 4.340 0.004 0.000 0.253 606 R C 2.110 178.499 176.300 0.149 0.000 1.172 606 R CA 1.879 58.064 56.100 0.141 0.000 0.994 606 R CB -0.422 29.939 30.300 0.101 0.000 0.874 606 R HN 0.775 nan 8.270 nan 0.000 0.462 607 K N 0.433 120.915 120.400 0.135 0.000 1.991 607 K HA -0.208 4.114 4.320 0.004 0.000 0.212 607 K C 1.622 178.275 176.600 0.089 0.000 1.049 607 K CA 1.791 58.111 56.287 0.054 0.000 0.932 607 K CB -0.139 32.322 32.500 -0.065 0.000 0.717 607 K HN 0.194 nan 8.250 nan 0.000 0.441 608 Y N 0.129 120.551 120.300 0.204 0.000 2.365 608 Y HA -0.066 4.486 4.550 0.004 0.000 0.293 608 Y C 2.149 178.249 175.900 0.332 0.000 1.119 608 Y CA 0.424 58.676 58.100 0.254 0.000 1.203 608 Y CB 0.087 38.600 38.460 0.088 0.000 1.026 608 Y HN -0.135 nan 8.280 nan 0.000 0.549 609 V N -0.369 119.783 119.914 0.397 0.000 2.667 609 V HA -0.223 3.900 4.120 0.004 0.000 0.252 609 V C 2.151 178.384 176.094 0.232 0.000 1.065 609 V CA 1.099 63.577 62.300 0.297 0.000 1.083 609 V CB -0.557 31.399 31.823 0.222 0.000 0.692 609 V HN 0.296 nan 8.190 nan 0.000 0.468 610 L N 0.856 122.206 121.223 0.211 0.000 2.027 610 L HA 0.022 4.364 4.340 0.004 0.000 0.206 610 L C -0.084 176.884 176.870 0.163 0.000 1.074 610 L CA 2.320 57.255 54.840 0.159 0.000 0.745 610 L CB -1.677 40.456 42.059 0.123 0.000 0.898 610 L HN 0.248 nan 8.230 nan 0.000 0.433 611 P HA -0.156 nan 4.420 nan 0.000 0.215 611 P C 1.946 179.351 177.300 0.175 0.000 1.157 611 P CA 1.139 64.365 63.100 0.210 0.000 0.863 611 P CB -0.109 31.795 31.700 0.341 0.000 0.787 612 L N -0.604 120.714 121.223 0.159 0.000 1.990 612 L HA -0.181 4.162 4.340 0.004 0.000 0.213 612 L C 2.152 179.055 176.870 0.055 0.000 1.072 612 L CA 1.948 56.750 54.840 -0.064 0.000 0.755 612 L CB -1.415 40.532 42.059 -0.188 0.000 0.889 612 L HN -0.122 nan 8.230 nan 0.000 0.432 613 L N -0.712 120.575 121.223 0.107 0.000 2.131 613 L HA -0.183 4.160 4.340 0.004 0.000 0.210 613 L C 2.540 179.472 176.870 0.103 0.000 1.092 613 L CA 1.324 56.243 54.840 0.132 0.000 0.759 613 L CB -0.582 41.571 42.059 0.155 0.000 0.903 613 L HN 0.394 nan 8.230 nan 0.000 0.435 614 E N -0.230 120.031 120.200 0.101 0.000 2.107 614 E HA -0.239 4.113 4.350 0.004 0.000 0.191 614 E C 1.989 178.635 176.600 0.078 0.000 0.982 614 E CA 0.989 57.434 56.400 0.074 0.000 0.809 614 E CB -0.273 29.472 29.700 0.076 0.000 0.756 614 E HN 0.430 nan 8.360 nan 0.000 0.459 615 Y N 0.566 120.858 120.300 -0.014 0.000 2.224 615 Y HA -0.109 4.443 4.550 0.004 0.000 0.289 615 Y C 1.611 177.500 175.900 -0.017 0.000 1.146 615 Y CA 1.534 59.612 58.100 -0.036 0.000 1.182 615 Y CB -0.108 38.291 38.460 -0.101 0.000 0.983 615 Y HN 0.049 nan 8.280 nan 0.000 0.524 616 L N -0.243 120.938 121.223 -0.070 0.000 2.156 616 L HA -0.155 4.187 4.340 0.004 0.000 0.208 616 L C 1.882 178.731 176.870 -0.035 0.000 1.095 616 L CA 1.143 55.959 54.840 -0.039 0.000 0.770 616 L CB -0.521 41.680 42.059 0.237 0.000 0.914 616 L HN 0.194 nan 8.230 nan 0.000 0.439 617 D N -0.253 120.125 120.400 -0.036 0.000 2.178 617 D HA -0.202 4.440 4.640 0.004 0.000 0.202 617 D C 2.026 178.279 176.300 -0.079 0.000 0.974 617 D CA 0.940 54.911 54.000 -0.048 0.000 0.841 617 D CB 0.049 40.827 40.800 -0.036 0.000 0.953 617 D HN 0.444 nan 8.370 nan 0.000 0.478 618 Q N 1.192 120.920 119.800 -0.121 0.000 1.941 618 Q HA -0.132 4.210 4.340 0.004 0.000 0.201 618 Q C 2.161 178.057 176.000 -0.173 0.000 0.982 618 Q CA 1.840 57.560 55.803 -0.138 0.000 0.839 618 Q CB -0.010 28.639 28.738 -0.148 0.000 0.904 618 Q HN 0.200 nan 8.270 nan 0.000 0.427 619 V N -1.239 118.487 119.914 -0.314 0.000 3.330 619 V HA -0.080 4.042 4.120 0.004 0.000 0.273 619 V C 0.031 176.058 176.094 -0.111 0.000 1.179 619 V CA 1.067 63.216 62.300 -0.253 0.000 1.174 619 V CB -0.803 30.770 31.823 -0.417 0.000 0.794 619 V HN 0.463 nan 8.190 nan 0.000 0.527 620 K N -2.029 118.323 120.400 -0.081 0.000 3.339 620 K HA -0.277 4.046 4.320 0.004 0.000 0.299 620 K C 0.384 176.997 176.600 0.022 0.000 1.270 620 K CA 1.288 57.556 56.287 -0.033 0.000 0.875 620 K CB -2.785 29.695 32.500 -0.032 0.000 1.298 620 K HN 0.643 nan 8.250 nan 0.000 0.485 621 F N 1.522 121.406 119.950 -0.110 0.000 2.367 621 F HA -0.056 4.473 4.527 0.004 0.000 0.298 621 F C 1.447 177.228 175.800 -0.032 0.000 1.094 621 F CA 1.669 59.628 58.000 -0.069 0.000 1.409 621 F CB 0.433 39.385 39.000 -0.079 0.000 1.064 621 F HN 0.253 nan 8.300 nan 0.000 0.528 622 T N -1.626 112.851 114.554 -0.128 0.000 2.618 622 T HA 0.636 4.989 4.350 0.004 0.000 0.293 622 T C -0.684 173.951 174.700 -0.109 0.000 1.093 622 T CA -0.858 61.136 62.100 -0.176 0.000 1.061 622 T CB 2.645 71.451 68.868 -0.103 0.000 1.498 622 T HN 0.409 nan 8.240 nan 0.000 0.494 629 R N 0.793 120.935 120.500 -0.597 0.000 2.680 629 R HA 0.663 5.005 4.340 0.004 0.000 0.269 629 R C -1.557 174.381 176.300 -0.603 0.000 1.026 629 R CA -0.694 54.963 56.100 -0.737 0.000 0.889 629 R CB 2.192 31.724 30.300 -1.280 0.000 1.241 629 R HN 0.304 nan 8.270 nan 0.000 0.463 630 V N 1.153 120.880 119.914 -0.310 0.000 2.888 630 V HA 0.346 4.468 4.120 0.004 0.000 0.309 630 V C -0.363 175.660 176.094 -0.119 0.000 1.114 630 V CA -0.975 61.249 62.300 -0.127 0.000 0.940 630 V CB 2.808 34.566 31.823 -0.108 0.000 1.021 630 V HN 0.445 nan 8.190 nan 0.000 0.426 631 V N 5.135 124.986 119.914 -0.104 0.000 2.387 631 V HA 0.259 4.381 4.120 0.004 0.000 0.260 631 V C 0.413 176.374 176.094 -0.222 0.000 1.054 631 V CA -0.027 62.100 62.300 -0.288 0.000 0.967 631 V CB 1.058 32.687 31.823 -0.324 0.000 1.036 631 V HN 0.726 nan 8.190 nan 0.000 0.481 632 V N 0.000 119.779 119.914 -0.224 0.000 2.409 632 V HA 0.000 4.123 4.120 0.004 0.000 0.244 632 V CA 0.000 62.219 62.300 -0.135 0.000 1.235 632 V CB 0.000 31.761 31.823 -0.104 0.000 1.184 632 V HN 0.000 nan 8.190 nan 0.000 0.556