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 2ql9_1_D DATA FIRST_RESID 512 DATA SEQUENCE KIPVEADFLF AYSTVPGYYS WRSPGRGSWF VQALCSILEE HGKDLEIMQI DATA SEQUENCE LTRVNDRVAR HFESQSDDPH FHEKKQIPCV VSMLTKELYF SQ 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 512 K HA 0.000 nan 4.320 nan 0.000 0.191 512 K C 0.000 176.612 176.600 0.020 0.000 0.988 512 K CA 0.000 56.297 56.287 0.017 0.000 0.838 512 K CB 0.000 32.510 32.500 0.017 0.000 1.064 513 I N 2.268 122.853 120.570 0.025 0.000 2.474 513 I HA 0.342 4.518 4.170 0.009 0.000 0.294 513 I C -2.205 173.936 176.117 0.041 0.000 1.005 513 I CA -2.094 59.224 61.300 0.031 0.000 1.113 513 I CB 1.131 39.149 38.000 0.030 0.000 1.289 513 I HN 0.383 nan 8.210 nan 0.000 0.436 514 P HA 0.056 nan 4.420 nan 0.000 0.268 514 P C 1.001 178.349 177.300 0.079 0.000 1.205 514 P CA -0.349 62.784 63.100 0.055 0.000 0.771 514 P CB 0.520 32.253 31.700 0.056 0.000 0.858 515 V N 0.083 120.043 119.914 0.077 0.000 2.626 515 V HA -0.131 3.994 4.120 0.009 0.000 0.252 515 V C 1.234 177.432 176.094 0.172 0.000 1.067 515 V CA 1.488 63.853 62.300 0.108 0.000 1.081 515 V CB -0.846 31.024 31.823 0.079 0.000 0.686 515 V HN 0.389 nan 8.190 nan 0.000 0.468 516 E N 1.292 121.564 120.200 0.119 0.000 2.489 516 E HA 0.381 4.736 4.350 0.009 0.000 0.193 516 E C 1.051 177.800 176.600 0.248 0.000 1.057 516 E CA 0.631 57.088 56.400 0.096 0.000 0.866 516 E CB 0.209 29.906 29.700 -0.006 0.000 0.916 516 E HN 0.785 nan 8.360 nan 0.000 0.500 517 A N 1.425 124.388 122.820 0.238 0.000 2.351 517 A HA 0.209 4.535 4.320 0.009 0.000 0.257 517 A C 0.259 177.983 177.584 0.233 0.000 1.087 517 A CA -0.149 52.012 52.037 0.206 0.000 0.798 517 A CB 0.306 19.373 19.000 0.111 0.000 1.033 517 A HN 0.206 nan 8.150 nan 0.000 0.488 518 D N -1.402 119.084 120.400 0.143 0.000 3.017 518 D HA -0.142 4.504 4.640 0.009 0.000 0.220 518 D C -0.778 175.472 176.300 -0.084 0.000 1.141 518 D CA 1.233 55.241 54.000 0.014 0.000 0.848 518 D CB -1.701 39.062 40.800 -0.063 0.000 1.102 518 D HN 0.374 nan 8.370 nan 0.000 0.427 519 F N 0.218 120.126 119.950 -0.071 0.000 2.470 519 F HA 0.683 5.216 4.527 0.009 0.000 0.329 519 F C 0.577 176.246 175.800 -0.219 0.000 1.072 519 F CA -0.796 57.082 58.000 -0.204 0.000 0.989 519 F CB 1.598 40.467 39.000 -0.219 0.000 1.193 519 F HN -0.092 nan 8.300 nan 0.000 0.481 520 L N 2.786 123.887 121.223 -0.204 0.000 2.470 520 L HA 0.560 4.905 4.340 0.009 0.000 0.268 520 L C -1.975 174.721 176.870 -0.289 0.000 0.964 520 L CA -0.340 54.430 54.840 -0.116 0.000 0.839 520 L CB 1.159 43.189 42.059 -0.050 0.000 1.276 520 L HN 0.442 nan 8.230 nan 0.000 0.403 521 F N 4.272 124.269 119.950 0.079 0.000 2.427 521 F HA 0.649 5.181 4.527 0.009 0.000 0.348 521 F C 0.512 176.296 175.800 -0.027 0.000 1.125 521 F CA -0.564 57.410 58.000 -0.043 0.000 0.989 521 F CB 2.013 40.960 39.000 -0.088 0.000 1.165 521 F HN 0.503 nan 8.300 nan 0.000 0.442 522 A N 4.562 127.437 122.820 0.093 0.000 2.444 522 A HA 0.538 4.864 4.320 0.009 0.000 0.332 522 A C -1.263 176.333 177.584 0.020 0.000 1.430 522 A CA -0.401 51.738 52.037 0.170 0.000 0.975 522 A CB -0.551 18.629 19.000 0.300 0.000 1.147 522 A HN 0.687 nan 8.150 nan 0.000 0.524 523 Y N 1.368 121.639 120.300 -0.047 0.000 2.299 523 Y HA 0.187 4.743 4.550 0.009 0.000 0.326 523 Y C 1.927 177.413 175.900 -0.690 0.000 1.164 523 Y CA 0.705 58.657 58.100 -0.247 0.000 1.234 523 Y CB 1.467 39.845 38.460 -0.137 0.000 1.219 523 Y HN 0.803 nan 8.280 nan 0.000 0.497 524 S N -0.145 115.106 115.700 -0.749 0.000 2.447 524 S HA -0.056 4.419 4.470 0.009 0.000 0.233 524 S C 0.734 175.114 174.600 -0.367 0.000 1.006 524 S CA 1.165 58.730 58.200 -1.057 0.000 0.957 524 S CB -0.088 62.811 63.200 -0.502 0.000 0.773 524 S HN 0.701 nan 8.310 nan 0.000 0.507 525 T N 0.323 114.773 114.554 -0.173 0.000 2.787 525 T HA 0.558 4.914 4.350 0.009 0.000 0.297 525 T C -0.881 173.760 174.700 -0.099 0.000 1.221 525 T CA -0.289 61.762 62.100 -0.082 0.000 1.006 525 T CB 1.394 70.250 68.868 -0.020 0.000 1.328 525 T HN 0.491 nan 8.240 nan 0.000 0.509 526 V N 0.823 120.668 119.914 -0.115 0.000 2.904 526 V HA 0.665 4.791 4.120 0.009 0.000 0.305 526 V C -2.543 173.504 176.094 -0.079 0.000 1.067 526 V CA -2.130 60.087 62.300 -0.139 0.000 1.044 526 V CB -0.085 31.621 31.823 -0.194 0.000 1.050 526 V HN 0.732 nan 8.190 nan 0.000 0.475 527 P HA 0.239 nan 4.420 nan 0.000 0.263 527 P C 1.007 178.329 177.300 0.038 0.000 1.175 527 P CA 1.876 64.912 63.100 -0.106 0.000 0.761 527 P CB 0.452 32.073 31.700 -0.131 0.000 0.794 528 G N 0.694 109.473 108.800 -0.035 0.000 2.205 528 G HA2 -0.264 3.701 3.960 0.009 0.000 0.261 528 G HA3 -0.264 3.701 3.960 0.009 0.000 0.261 528 G C -0.201 174.596 174.900 -0.172 0.000 0.980 528 G CA -0.209 44.836 45.100 -0.092 0.000 0.632 528 G HN 0.447 nan 8.290 nan 0.000 0.533 529 Y N -0.823 119.379 120.300 -0.163 0.000 2.534 529 Y HA 0.733 5.287 4.550 0.008 0.000 0.329 529 Y C 0.759 176.560 175.900 -0.165 0.000 1.154 529 Y CA -1.508 56.502 58.100 -0.149 0.000 1.192 529 Y CB 0.665 39.103 38.460 -0.037 0.000 1.275 529 Y HN 0.107 nan 8.280 nan 0.000 0.491 530 Y N 0.015 120.332 120.300 0.028 0.000 2.281 530 Y HA 0.343 4.899 4.550 0.010 0.000 0.337 530 Y C 0.547 176.323 175.900 -0.206 0.000 1.304 530 Y CA -0.127 57.861 58.100 -0.186 0.000 1.465 530 Y CB 0.874 39.104 38.460 -0.382 0.000 1.350 530 Y HN 0.388 nan 8.280 nan 0.000 0.575 531 S N 0.368 115.962 115.700 -0.177 0.000 2.557 531 S HA 0.497 4.972 4.470 0.009 0.000 0.291 531 S C -1.735 172.548 174.600 -0.528 0.000 1.116 531 S CA -0.733 57.334 58.200 -0.222 0.000 0.992 531 S CB 0.292 63.421 63.200 -0.119 0.000 1.028 531 S HN 0.488 nan 8.310 nan 0.000 0.484 532 W N 3.178 124.158 121.300 -0.533 0.000 2.381 532 W HA 0.681 5.349 4.660 0.014 0.000 0.329 532 W C 0.620 176.645 176.519 -0.823 0.000 1.157 532 W CA -0.625 56.170 57.345 -0.917 0.000 1.240 532 W CB 0.798 29.082 29.460 -1.960 0.000 1.199 532 W HN 0.587 nan 8.180 nan 0.000 0.579 533 R N 1.354 121.665 120.500 -0.316 0.000 2.564 533 R HA 0.513 4.858 4.340 0.009 0.000 0.284 533 R C -1.240 175.081 176.300 0.036 0.000 1.031 533 R CA -0.503 55.522 56.100 -0.125 0.000 0.904 533 R CB 1.530 31.776 30.300 -0.090 0.000 1.199 533 R HN 0.437 nan 8.270 nan 0.000 0.443 534 S N 5.533 121.330 115.700 0.161 0.000 2.422 534 S HA 0.238 4.714 4.470 0.009 0.000 0.308 534 S C -1.923 172.757 174.600 0.133 0.000 1.097 534 S CA -1.339 56.989 58.200 0.213 0.000 1.099 534 S CB 1.843 65.236 63.200 0.321 0.000 0.976 534 S HN 0.571 nan 8.310 nan 0.000 0.471 535 P HA -0.094 nan 4.420 nan 0.000 0.217 535 P C 1.443 178.785 177.300 0.071 0.000 1.148 535 P CA 0.876 64.014 63.100 0.063 0.000 0.828 535 P CB 0.122 31.850 31.700 0.048 0.000 0.783 536 G N -1.039 107.815 108.800 0.091 0.000 2.492 536 G HA2 -0.096 3.870 3.960 0.009 0.000 0.214 536 G HA3 -0.096 3.870 3.960 0.009 0.000 0.214 536 G C 1.552 176.510 174.900 0.097 0.000 1.147 536 G CA 0.149 45.299 45.100 0.084 0.000 0.809 536 G HN 0.223 nan 8.290 nan 0.000 0.533 537 R N -0.516 120.064 120.500 0.134 0.000 2.373 537 R HA 0.371 4.717 4.340 0.009 0.000 0.221 537 R C 0.987 177.378 176.300 0.153 0.000 0.893 537 R CA 0.486 56.676 56.100 0.149 0.000 1.049 537 R CB 0.974 31.392 30.300 0.198 0.000 1.119 537 R HN 0.407 nan 8.270 nan 0.000 0.535 538 G N 1.147 110.035 108.800 0.148 0.000 2.566 538 G HA2 -0.246 3.720 3.960 0.009 0.000 0.599 538 G HA3 -0.246 3.720 3.960 0.009 0.000 0.599 538 G C -0.430 174.566 174.900 0.159 0.000 1.292 538 G CA -0.450 44.725 45.100 0.124 0.000 0.922 538 G HN 0.211 nan 8.290 nan 0.000 0.514 539 S N -0.303 115.466 115.700 0.115 0.000 2.572 539 S HA 0.315 4.790 4.470 0.009 0.000 0.279 539 S C 1.229 175.937 174.600 0.180 0.000 1.341 539 S CA 0.693 58.953 58.200 0.100 0.000 1.043 539 S CB 0.744 63.994 63.200 0.084 0.000 0.887 539 S HN 0.844 nan 8.310 nan 0.000 0.516 540 W N 1.502 122.716 121.300 -0.144 0.000 2.335 540 W HA -0.083 4.580 4.660 0.004 0.000 0.311 540 W C 2.049 178.368 176.519 -0.333 0.000 1.213 540 W CA 0.129 57.106 57.345 -0.612 0.000 1.274 540 W CB -1.628 27.311 29.460 -0.868 0.000 1.148 540 W HN 0.889 nan 8.180 nan 0.000 0.498 541 F N 0.804 120.769 119.950 0.024 0.000 2.095 541 F HA -0.234 4.298 4.527 0.008 0.000 0.298 541 F C 2.181 178.015 175.800 0.056 0.000 1.104 541 F CA 1.896 59.924 58.000 0.047 0.000 1.232 541 F CB -0.891 38.147 39.000 0.062 0.000 0.987 541 F HN -0.304 nan 8.300 nan 0.000 0.475 542 V N 0.475 120.389 119.914 0.000 0.000 2.358 542 V HA -0.306 3.819 4.120 0.009 0.000 0.246 542 V C 2.331 178.389 176.094 -0.061 0.000 1.047 542 V CA 2.147 64.382 62.300 -0.108 0.000 1.035 542 V CB -0.829 31.003 31.823 0.016 0.000 0.658 542 V HN 0.398 nan 8.190 nan 0.000 0.452 543 Q N 0.033 119.859 119.800 0.043 0.000 2.030 543 Q HA -0.216 4.130 4.340 0.009 0.000 0.204 543 Q C 2.473 178.531 176.000 0.097 0.000 0.986 543 Q CA 1.967 57.838 55.803 0.114 0.000 0.843 543 Q CB -0.483 28.411 28.738 0.261 0.000 0.904 543 Q HN 0.659 nan 8.270 nan 0.000 0.420 544 A N 0.977 123.863 122.820 0.109 0.000 1.883 544 A HA -0.200 4.125 4.320 0.009 0.000 0.217 544 A C 2.098 179.670 177.584 -0.020 0.000 1.186 544 A CA 1.424 53.527 52.037 0.110 0.000 0.624 544 A CB -0.767 18.338 19.000 0.176 0.000 0.822 544 A HN 0.356 nan 8.150 nan 0.000 0.444 545 L N -0.154 120.959 121.223 -0.184 0.000 2.012 545 L HA -0.195 4.151 4.340 0.009 0.000 0.210 545 L C 2.480 179.283 176.870 -0.112 0.000 1.073 545 L CA 2.413 57.114 54.840 -0.231 0.000 0.748 545 L CB -0.869 40.893 42.059 -0.496 0.000 0.891 545 L HN 0.467 nan 8.230 nan 0.000 0.431 546 C N -1.391 117.853 119.300 -0.093 0.000 2.425 546 C HA -0.120 4.345 4.460 0.009 0.000 0.277 546 C C 3.193 178.169 174.990 -0.023 0.000 1.280 546 C CA 1.102 60.089 59.018 -0.052 0.000 1.744 546 C CB -1.047 26.672 27.740 -0.036 0.000 1.989 546 C HN 0.751 nan 8.230 nan 0.000 0.491 547 S N 0.730 116.427 115.700 -0.004 0.000 2.356 547 S HA -0.111 4.365 4.470 0.009 0.000 0.223 547 S C 1.755 176.363 174.600 0.012 0.000 1.032 547 S CA 1.443 59.647 58.200 0.006 0.000 1.005 547 S CB -0.223 62.991 63.200 0.023 0.000 0.867 547 S HN 0.429 nan 8.310 nan 0.000 0.449 548 I N 1.587 122.175 120.570 0.031 0.000 2.252 548 I HA -0.066 4.109 4.170 0.009 0.000 0.245 548 I C 2.302 178.467 176.117 0.079 0.000 1.102 548 I CA 1.025 62.370 61.300 0.075 0.000 1.385 548 I CB -1.490 36.557 38.000 0.079 0.000 1.064 548 I HN 0.346 nan 8.210 nan 0.000 0.414 549 L N 0.341 121.587 121.223 0.038 0.000 2.083 549 L HA -0.191 4.154 4.340 0.009 0.000 0.209 549 L C 2.450 179.327 176.870 0.013 0.000 1.083 549 L CA 1.265 56.127 54.840 0.037 0.000 0.752 549 L CB -0.454 41.599 42.059 -0.011 0.000 0.899 549 L HN 0.267 nan 8.230 nan 0.000 0.433 550 E N -0.461 119.731 120.200 -0.013 0.000 2.204 550 E HA -0.257 4.099 4.350 0.009 0.000 0.195 550 E C 1.841 178.406 176.600 -0.058 0.000 0.990 550 E CA 1.080 57.460 56.400 -0.032 0.000 0.821 550 E CB 0.141 29.821 29.700 -0.033 0.000 0.750 550 E HN 0.293 nan 8.360 nan 0.000 0.477 551 E N -0.833 119.317 120.200 -0.085 0.000 2.364 551 E HA -0.030 4.326 4.350 0.009 0.000 0.196 551 E C 0.871 177.218 176.600 -0.422 0.000 0.990 551 E CA 0.773 57.029 56.400 -0.240 0.000 0.886 551 E CB 0.440 29.980 29.700 -0.267 0.000 0.866 551 E HN 0.221 nan 8.360 nan 0.000 0.493 552 H N -2.168 116.923 119.070 0.035 0.000 3.540 552 H HA 0.290 4.851 4.556 0.009 0.000 0.259 552 H C 1.368 176.749 175.328 0.088 0.000 1.197 552 H CA 0.509 56.590 56.048 0.055 0.000 1.136 552 H CB 0.742 30.533 29.762 0.048 0.000 1.605 552 H HN 0.224 nan 8.280 nan 0.000 0.657 553 G N 1.292 110.197 108.800 0.174 0.000 2.485 553 G HA2 -0.252 3.714 3.960 0.009 0.000 0.221 553 G HA3 -0.252 3.714 3.960 0.009 0.000 0.221 553 G C 1.424 176.489 174.900 0.275 0.000 1.115 553 G CA 0.626 45.850 45.100 0.207 0.000 0.751 553 G HN 0.245 nan 8.290 nan 0.000 0.567 554 K N -0.067 120.453 120.400 0.200 0.000 2.373 554 K HA 0.160 4.485 4.320 0.009 0.000 0.202 554 K C 0.595 177.316 176.600 0.201 0.000 1.025 554 K CA 0.705 57.113 56.287 0.202 0.000 1.115 554 K CB 0.637 33.212 32.500 0.125 0.000 0.858 554 K HN 0.505 nan 8.250 nan 0.000 0.525 555 D N -1.054 119.484 120.400 0.230 0.000 2.510 555 D HA 0.080 4.726 4.640 0.009 0.000 0.234 555 D C 0.167 176.636 176.300 0.282 0.000 1.178 555 D CA -0.241 53.897 54.000 0.229 0.000 0.816 555 D CB 0.364 41.282 40.800 0.196 0.000 1.143 555 D HN -0.088 nan 8.370 nan 0.000 0.526 556 L N 0.660 122.024 121.223 0.234 0.000 2.322 556 L HA 0.436 4.781 4.340 0.009 0.000 0.269 556 L C 0.311 177.092 176.870 -0.148 0.000 1.012 556 L CA -1.177 53.726 54.840 0.106 0.000 0.815 556 L CB 2.029 44.087 42.059 -0.001 0.000 1.295 556 L HN 0.033 nan 8.230 nan 0.000 0.438 557 E N 0.948 120.886 120.200 -0.437 0.000 2.383 557 E HA -0.004 4.352 4.350 0.009 0.000 0.264 557 E C 0.741 177.087 176.600 -0.423 0.000 1.050 557 E CA -0.131 55.751 56.400 -0.863 0.000 0.896 557 E CB 1.380 30.643 29.700 -0.729 0.000 0.982 557 E HN 0.503 nan 8.360 nan 0.000 0.424 558 I N 4.007 124.314 120.570 -0.439 0.000 2.185 558 I HA -0.338 3.837 4.170 0.009 0.000 0.246 558 I C 1.917 177.964 176.117 -0.116 0.000 1.088 558 I CA 1.608 62.765 61.300 -0.239 0.000 1.347 558 I CB -0.040 37.805 38.000 -0.258 0.000 1.041 558 I HN 0.563 nan 8.210 nan 0.000 0.415 559 M N -0.705 118.818 119.600 -0.128 0.000 2.229 559 M HA -0.173 4.312 4.480 0.009 0.000 0.264 559 M C 2.208 178.482 176.300 -0.044 0.000 1.063 559 M CA 1.491 56.757 55.300 -0.058 0.000 1.114 559 M CB -1.278 31.290 32.600 -0.054 0.000 1.387 559 M HN 0.401 nan 8.290 nan 0.000 0.420 560 Q N -0.127 119.626 119.800 -0.079 0.000 2.119 560 Q HA -0.065 4.281 4.340 0.009 0.000 0.201 560 Q C 2.141 178.120 176.000 -0.035 0.000 0.972 560 Q CA 1.093 56.860 55.803 -0.060 0.000 0.847 560 Q CB -0.036 28.651 28.738 -0.085 0.000 0.903 560 Q HN 0.481 nan 8.270 nan 0.000 0.433 561 I N 0.555 121.108 120.570 -0.027 0.000 2.142 561 I HA -0.299 3.877 4.170 0.009 0.000 0.240 561 I C 2.123 178.268 176.117 0.046 0.000 1.078 561 I CA 1.180 62.493 61.300 0.022 0.000 1.343 561 I CB -0.225 37.808 38.000 0.056 0.000 1.046 561 I HN 0.200 nan 8.210 nan 0.000 0.405 562 L N -0.114 121.142 121.223 0.055 0.000 2.141 562 L HA -0.167 4.178 4.340 0.009 0.000 0.209 562 L C 2.548 179.479 176.870 0.102 0.000 1.094 562 L CA 1.254 56.154 54.840 0.100 0.000 0.763 562 L CB -0.860 41.269 42.059 0.117 0.000 0.908 562 L HN 0.268 nan 8.230 nan 0.000 0.437 563 T N -0.730 113.861 114.554 0.062 0.000 2.821 563 T HA -0.120 4.236 4.350 0.009 0.000 0.267 563 T C 2.030 176.767 174.700 0.061 0.000 1.046 563 T CA 1.003 63.137 62.100 0.057 0.000 1.139 563 T CB -0.096 68.789 68.868 0.029 0.000 0.871 563 T HN 0.297 nan 8.240 nan 0.000 0.454 564 R N 0.461 120.990 120.500 0.048 0.000 2.115 564 R HA 0.005 4.351 4.340 0.009 0.000 0.230 564 R C 2.447 178.798 176.300 0.085 0.000 1.111 564 R CA 0.813 56.944 56.100 0.051 0.000 0.976 564 R CB -0.603 29.716 30.300 0.030 0.000 0.870 564 R HN 0.263 nan 8.270 nan 0.000 0.445 565 V N 1.812 121.787 119.914 0.101 0.000 2.358 565 V HA -0.233 3.893 4.120 0.009 0.000 0.246 565 V C 1.749 177.957 176.094 0.191 0.000 1.047 565 V CA 1.652 64.033 62.300 0.135 0.000 1.035 565 V CB -0.547 31.350 31.823 0.124 0.000 0.658 565 V HN 0.297 nan 8.190 nan 0.000 0.452 566 N N 0.484 119.290 118.700 0.177 0.000 2.069 566 N HA -0.203 4.542 4.740 0.009 0.000 0.191 566 N C 1.692 177.291 175.510 0.149 0.000 1.031 566 N CA 1.983 55.135 53.050 0.170 0.000 0.852 566 N CB -0.537 38.024 38.487 0.124 0.000 1.018 566 N HN 0.589 nan 8.380 nan 0.000 0.423 567 D N 0.191 120.661 120.400 0.116 0.000 2.117 567 D HA -0.105 4.540 4.640 0.009 0.000 0.197 567 D C 2.064 178.438 176.300 0.123 0.000 0.987 567 D CA 0.882 54.941 54.000 0.098 0.000 0.829 567 D CB 0.052 40.891 40.800 0.065 0.000 0.961 567 D HN 0.137 nan 8.370 nan 0.000 0.460 568 R N -0.406 120.182 120.500 0.145 0.000 2.081 568 R HA -0.072 4.273 4.340 0.009 0.000 0.235 568 R C 2.137 178.640 176.300 0.339 0.000 1.131 568 R CA 1.219 57.431 56.100 0.186 0.000 0.960 568 R CB -0.305 30.098 30.300 0.171 0.000 0.856 568 R HN 0.094 nan 8.270 nan 0.000 0.436 569 V N 0.669 120.795 119.914 0.354 0.000 2.427 569 V HA -0.159 3.967 4.120 0.009 0.000 0.248 569 V C 2.339 178.642 176.094 0.350 0.000 1.051 569 V CA 1.824 64.376 62.300 0.420 0.000 1.048 569 V CB -0.561 31.457 31.823 0.325 0.000 0.666 569 V HN 0.555 nan 8.190 nan 0.000 0.456 570 A N -0.169 122.790 122.820 0.230 0.000 1.930 570 A HA -0.155 4.170 4.320 0.009 0.000 0.217 570 A C 2.391 180.038 177.584 0.104 0.000 1.175 570 A CA 1.601 53.732 52.037 0.156 0.000 0.627 570 A CB -0.305 18.761 19.000 0.111 0.000 0.815 570 A HN 0.522 nan 8.150 nan 0.000 0.443 571 R N -2.614 117.945 120.500 0.098 0.000 2.146 571 R HA 0.058 4.403 4.340 0.009 0.000 0.206 571 R C 2.048 178.336 176.300 -0.021 0.000 1.049 571 R CA 0.991 57.112 56.100 0.035 0.000 1.029 571 R CB -0.246 30.074 30.300 0.033 0.000 0.949 571 R HN 0.674 nan 8.270 nan 0.000 0.471 572 H N -0.394 118.581 119.070 -0.158 0.000 2.548 572 H HA 0.153 4.717 4.556 0.012 0.000 0.268 572 H C -0.654 174.181 175.328 -0.822 0.000 0.975 572 H CA 0.404 56.169 56.048 -0.471 0.000 1.195 572 H CB 0.253 29.651 29.762 -0.608 0.000 1.397 572 H HN -0.129 nan 8.280 nan 0.000 0.572 573 F N 0.054 119.676 119.950 -0.547 0.000 2.522 573 F HA 0.451 4.983 4.527 0.007 0.000 0.324 573 F C -0.196 175.070 175.800 -0.889 0.000 1.077 573 F CA -0.992 56.380 58.000 -1.048 0.000 0.944 573 F CB 1.924 39.798 39.000 -1.877 0.000 1.175 573 F HN -0.039 nan 8.300 nan 0.000 0.468 574 E N 0.787 120.586 120.200 -0.670 0.000 2.321 574 E HA 0.371 4.727 4.350 0.009 0.000 0.281 574 E C -1.235 175.273 176.600 -0.153 0.000 0.910 574 E CA -0.620 55.589 56.400 -0.319 0.000 0.770 574 E CB 1.723 31.271 29.700 -0.254 0.000 1.225 574 E HN 0.669 nan 8.360 nan 0.000 0.417 575 S N 3.525 119.186 115.700 -0.065 0.000 2.585 575 S HA 0.260 4.735 4.470 0.009 0.000 0.273 575 S C -0.416 174.109 174.600 -0.125 0.000 1.339 575 S CA -0.493 57.578 58.200 -0.215 0.000 1.028 575 S CB 0.902 63.382 63.200 -1.199 0.000 0.906 575 S HN 0.467 nan 8.310 nan 0.000 0.528 576 Q N 0.851 120.673 119.800 0.038 0.000 2.263 576 Q HA 0.651 4.996 4.340 0.009 0.000 0.266 576 Q C -1.314 174.829 176.000 0.237 0.000 1.002 576 Q CA -0.732 55.210 55.803 0.232 0.000 0.790 576 Q CB 1.714 30.563 28.738 0.185 0.000 1.272 576 Q HN 0.595 nan 8.270 nan 0.000 0.435 577 S N 1.417 117.300 115.700 0.305 0.000 2.546 577 S HA 0.273 4.748 4.470 0.009 0.000 0.274 577 S C -0.494 174.152 174.600 0.076 0.000 1.121 577 S CA -0.405 57.910 58.200 0.191 0.000 0.887 577 S CB 1.550 64.915 63.200 0.274 0.000 1.094 577 S HN 0.611 nan 8.310 nan 0.000 0.474 578 D N 1.335 121.765 120.400 0.050 0.000 2.263 578 D HA -0.004 4.642 4.640 0.009 0.000 0.208 578 D C 0.125 176.441 176.300 0.028 0.000 0.971 578 D CA 0.967 54.968 54.000 0.001 0.000 0.867 578 D CB 0.095 40.906 40.800 0.019 0.000 0.929 578 D HN 0.475 nan 8.370 nan 0.000 0.492 579 D N -0.064 120.411 120.400 0.124 0.000 2.316 579 D HA 0.030 4.675 4.640 0.009 0.000 0.245 579 D C -1.523 174.901 176.300 0.206 0.000 1.171 579 D CA -2.142 51.980 54.000 0.202 0.000 0.856 579 D CB 1.543 42.573 40.800 0.384 0.000 1.090 579 D HN -0.005 nan 8.370 nan 0.000 0.476 580 P HA -0.158 nan 4.420 nan 0.000 0.228 580 P C 1.171 178.586 177.300 0.192 0.000 1.151 580 P CA 0.988 64.170 63.100 0.136 0.000 0.770 580 P CB 0.108 31.853 31.700 0.076 0.000 0.786 581 H N -0.897 118.181 119.070 0.014 0.000 2.428 581 H HA 0.034 4.593 4.556 0.005 0.000 0.296 581 H C 0.495 175.638 175.328 -0.308 0.000 1.062 581 H CA 0.677 56.598 56.048 -0.213 0.000 1.350 581 H CB 0.001 29.504 29.762 -0.433 0.000 1.403 581 H HN 0.064 nan 8.280 nan 0.000 0.533 582 F N 0.115 120.157 119.950 0.153 0.000 2.750 582 F HA 0.163 4.693 4.527 0.006 0.000 0.297 582 F C -0.112 175.791 175.800 0.173 0.000 1.138 582 F CA -0.471 57.625 58.000 0.160 0.000 1.346 582 F CB 0.049 39.188 39.000 0.231 0.000 0.965 582 F HN 0.137 nan 8.300 nan 0.000 0.514 583 H N 0.660 119.816 119.070 0.144 0.000 2.473 583 H HA 0.309 4.873 4.556 0.013 0.000 0.327 583 H C 0.370 175.706 175.328 0.014 0.000 1.105 583 H CA -0.778 55.311 56.048 0.068 0.000 1.280 583 H CB 0.625 30.431 29.762 0.074 0.000 1.450 583 H HN 0.319 nan 8.280 nan 0.000 0.492 584 E N 1.369 121.273 120.200 -0.493 0.000 2.476 584 E HA -0.204 4.152 4.350 0.009 0.000 0.251 584 E C -0.521 175.973 176.600 -0.176 0.000 1.130 584 E CA 0.302 56.465 56.400 -0.395 0.000 0.736 584 E CB -0.633 28.813 29.700 -0.425 0.000 1.298 584 E HN 0.426 nan 8.360 nan 0.000 0.400 585 K N 0.952 121.251 120.400 -0.169 0.000 2.118 585 K HA 0.397 4.723 4.320 0.009 0.000 0.264 585 K C 0.621 177.221 176.600 -0.000 0.000 1.000 585 K CA -0.396 55.864 56.287 -0.045 0.000 0.929 585 K CB 0.920 33.464 32.500 0.073 0.000 1.021 585 K HN -0.079 nan 8.250 nan 0.000 0.463 586 K N 1.153 121.640 120.400 0.145 0.000 2.280 586 K HA 0.401 4.727 4.320 0.009 0.000 0.234 586 K C -0.521 176.296 176.600 0.362 0.000 1.028 586 K CA -0.753 55.669 56.287 0.224 0.000 0.882 586 K CB 1.646 34.225 32.500 0.131 0.000 1.194 586 K HN 0.566 nan 8.250 nan 0.000 0.458 587 Q N 0.651 120.681 119.800 0.383 0.000 2.391 587 Q HA 0.528 4.873 4.340 0.009 0.000 0.279 587 Q C -1.889 174.248 176.000 0.229 0.000 1.028 587 Q CA -0.753 55.263 55.803 0.354 0.000 0.836 587 Q CB 2.028 31.095 28.738 0.547 0.000 1.414 587 Q HN 0.489 nan 8.270 nan 0.000 0.397 588 I N 4.106 124.744 120.570 0.113 0.000 2.534 588 I HA 0.543 4.718 4.170 0.009 0.000 0.288 588 I C -2.755 173.385 176.117 0.039 0.000 1.077 588 I CA -2.208 59.137 61.300 0.076 0.000 1.051 588 I CB 2.119 40.126 38.000 0.011 0.000 1.234 588 I HN 0.528 nan 8.210 nan 0.000 0.425 589 P HA 0.246 nan 4.420 nan 0.000 0.275 589 P C -1.398 175.909 177.300 0.012 0.000 1.270 589 P CA -0.444 62.659 63.100 0.006 0.000 0.791 589 P CB 0.498 32.261 31.700 0.105 0.000 1.089 590 C N 0.937 120.248 119.300 0.017 0.000 2.522 590 C HA 0.475 4.941 4.460 0.009 0.000 0.344 590 C C -1.021 174.065 174.990 0.159 0.000 1.104 590 C CA -0.379 58.674 59.018 0.059 0.000 1.317 590 C CB -0.402 27.332 27.740 -0.010 0.000 1.896 590 C HN 0.239 nan 8.230 nan 0.000 0.443 591 V N 6.800 126.802 119.914 0.147 0.000 2.394 591 V HA 0.507 4.633 4.120 0.009 0.000 0.282 591 V C -0.034 176.170 176.094 0.184 0.000 1.031 591 V CA -0.321 62.088 62.300 0.181 0.000 0.881 591 V CB 1.509 33.416 31.823 0.141 0.000 0.982 591 V HN 0.686 nan 8.190 nan 0.000 0.451 592 V N 4.039 124.110 119.914 0.262 0.000 2.357 592 V HA 0.538 4.663 4.120 0.009 0.000 0.284 592 V C 0.098 176.349 176.094 0.261 0.000 1.018 592 V CA -0.183 62.275 62.300 0.263 0.000 0.841 592 V CB 1.615 33.651 31.823 0.355 0.000 0.991 592 V HN 0.858 nan 8.190 nan 0.000 0.437 593 S N 4.685 120.490 115.700 0.174 0.000 2.502 593 S HA 0.733 5.209 4.470 0.009 0.000 0.304 593 S C -0.133 174.545 174.600 0.129 0.000 1.097 593 S CA -0.595 57.687 58.200 0.137 0.000 1.045 593 S CB 1.382 64.630 63.200 0.080 0.000 1.019 593 S HN 0.623 nan 8.310 nan 0.000 0.481 594 M N 4.557 124.241 119.600 0.140 0.000 2.596 594 M HA 0.427 4.913 4.480 0.009 0.000 0.364 594 M C -0.618 175.739 176.300 0.095 0.000 1.158 594 M CA 0.115 55.495 55.300 0.133 0.000 0.940 594 M CB 0.402 33.120 32.600 0.197 0.000 1.388 594 M HN 0.481 nan 8.290 nan 0.000 0.522 595 L N 0.173 121.430 121.223 0.056 0.000 2.439 595 L HA 0.260 4.605 4.340 0.009 0.000 0.269 595 L C 1.293 178.173 176.870 0.017 0.000 1.179 595 L CA 0.067 54.918 54.840 0.018 0.000 0.828 595 L CB 0.634 42.683 42.059 -0.016 0.000 1.106 595 L HN 0.405 nan 8.230 nan 0.000 0.467 596 T N -2.784 111.774 114.554 0.007 0.000 3.044 596 T HA 0.277 4.633 4.350 0.009 0.000 0.260 596 T C 0.389 175.090 174.700 0.001 0.000 1.019 596 T CA -0.290 61.816 62.100 0.010 0.000 0.921 596 T CB 0.301 69.178 68.868 0.015 0.000 1.053 596 T HN 0.348 nan 8.240 nan 0.000 0.533 597 K N 0.961 121.354 120.400 -0.011 0.000 2.522 597 K HA 0.464 4.789 4.320 0.009 0.000 0.275 597 K C -0.974 175.606 176.600 -0.033 0.000 1.006 597 K CA -0.559 55.720 56.287 -0.013 0.000 0.890 597 K CB 1.965 34.459 32.500 -0.010 0.000 1.475 597 K HN 0.258 nan 8.250 nan 0.000 0.441 598 E N 0.870 121.057 120.200 -0.023 0.000 2.343 598 E HA 0.273 4.629 4.350 0.009 0.000 0.269 598 E C -0.583 175.952 176.600 -0.108 0.000 1.047 598 E CA -0.732 55.626 56.400 -0.071 0.000 0.874 598 E CB 0.847 30.546 29.700 -0.001 0.000 1.033 598 E HN 0.132 nan 8.360 nan 0.000 0.409 599 L N 3.487 124.546 121.223 -0.273 0.000 2.349 599 L HA 0.375 4.721 4.340 0.009 0.000 0.278 599 L C -1.870 174.658 176.870 -0.570 0.000 0.996 599 L CA -0.500 54.141 54.840 -0.331 0.000 0.825 599 L CB 0.569 42.415 42.059 -0.356 0.000 1.243 599 L HN 0.408 nan 8.230 nan 0.000 0.412 600 Y N 4.524 124.637 120.300 -0.312 0.000 2.409 600 Y HA 0.391 4.947 4.550 0.010 0.000 0.343 600 Y C 0.150 175.886 175.900 -0.274 0.000 0.973 600 Y CA -0.312 57.623 58.100 -0.276 0.000 1.064 600 Y CB 1.673 40.065 38.460 -0.113 0.000 1.207 600 Y HN 0.535 nan 8.280 nan 0.000 0.452 601 F N -0.124 119.910 119.950 0.140 0.000 2.811 601 F HA 0.046 4.579 4.527 0.009 0.000 0.301 601 F C 1.169 177.013 175.800 0.072 0.000 1.151 601 F CA -0.126 57.919 58.000 0.076 0.000 1.412 601 F CB -0.215 38.811 39.000 0.043 0.000 1.113 601 F HN 0.322 nan 8.300 nan 0.000 0.579 602 S N -1.231 114.607 115.700 0.230 0.000 2.718 602 S HA 0.690 5.165 4.470 0.009 0.000 0.300 602 S C -0.385 174.260 174.600 0.076 0.000 1.117 602 S CA -0.648 57.633 58.200 0.135 0.000 1.002 602 S CB 2.245 65.509 63.200 0.106 0.000 1.092 602 S HN 0.128 nan 8.310 nan 0.000 0.542 603 Q N 0.000 119.826 119.800 0.043 0.000 2.315 603 Q HA 0.000 4.346 4.340 0.009 0.000 0.214 603 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 603 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 603 Q HN 0.000 nan 8.270 nan 0.000 0.481