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 2qku_1_A DATA FIRST_RESID 580 DATA SEQUENCE LEKFNVDLXK KAGKELGLSL SPNEIGCTIA DLIQGQYPEI DSKLQRGDII DATA SEQUENCE TKFNGDALEG LPFQVCYALF KGANGKVSXE VTRPK 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 580 L HA 0.000 nan 4.340 nan 0.000 0.249 580 L C 0.000 176.911 176.870 0.069 0.000 1.165 580 L CA 0.000 54.871 54.840 0.051 0.000 0.813 580 L CB 0.000 42.080 42.059 0.036 0.000 0.961 581 E N 4.269 124.533 120.200 0.107 0.000 2.197 581 E HA 0.423 4.771 4.350 -0.004 0.000 0.281 581 E C -1.072 175.644 176.600 0.192 0.000 0.995 581 E CA -0.752 55.745 56.400 0.161 0.000 0.808 581 E CB 1.716 31.539 29.700 0.206 0.000 1.093 581 E HN 0.350 nan 8.360 nan 0.000 0.394 582 K N 3.694 124.189 120.400 0.159 0.000 2.394 582 K HA 0.398 4.716 4.320 -0.004 0.000 0.260 582 K C -0.888 175.803 176.600 0.151 0.000 0.967 582 K CA -0.481 55.842 56.287 0.061 0.000 0.855 582 K CB 0.789 33.299 32.500 0.016 0.000 1.101 582 K HN 0.391 nan 8.250 nan 0.000 0.433 583 F N -0.828 119.134 119.950 0.020 0.000 2.706 583 F HA 0.573 5.098 4.527 -0.004 0.000 0.328 583 F C -0.804 175.006 175.800 0.016 0.000 1.123 583 F CA -1.272 56.737 58.000 0.016 0.000 0.978 583 F CB 1.147 40.158 39.000 0.018 0.000 1.404 583 F HN 0.151 nan 8.300 nan 0.000 0.497 584 N N 0.069 118.925 118.700 0.259 0.000 2.292 584 N HA 0.666 5.403 4.740 -0.004 0.000 0.303 584 N C -1.754 173.882 175.510 0.209 0.000 1.140 584 N CA -0.558 52.564 53.050 0.119 0.000 0.788 584 N CB 2.626 41.147 38.487 0.057 0.000 1.361 584 N HN 0.499 nan 8.380 nan 0.000 0.489 585 V N 1.131 121.108 119.914 0.105 0.000 2.577 585 V HA 0.398 4.516 4.120 -0.004 0.000 0.303 585 V C -0.952 175.145 176.094 0.006 0.000 1.042 585 V CA -0.745 61.617 62.300 0.104 0.000 0.872 585 V CB 2.119 34.026 31.823 0.141 0.000 0.998 585 V HN 0.552 nan 8.190 nan 0.000 0.423 586 D N 4.976 125.374 120.400 -0.003 0.000 2.787 586 D HA 0.748 5.386 4.640 -0.004 0.000 0.246 586 D C -0.877 175.397 176.300 -0.043 0.000 1.150 586 D CA -0.189 53.781 54.000 -0.051 0.000 0.864 586 D CB 3.007 43.782 40.800 -0.042 0.000 1.481 586 D HN 0.456 nan 8.370 nan 0.000 0.509 590 K N 1.829 122.400 120.400 0.286 0.000 2.159 590 K HA 0.497 4.815 4.320 -0.004 0.000 0.266 590 K C -0.432 176.246 176.600 0.129 0.000 0.975 590 K CA -0.747 55.643 56.287 0.172 0.000 0.865 590 K CB 1.768 34.352 32.500 0.140 0.000 1.087 590 K HN 0.661 nan 8.250 nan 0.000 0.446 591 A N 1.253 124.118 122.820 0.074 0.000 2.546 591 A HA 0.354 4.672 4.320 -0.004 0.000 0.243 591 A C 1.245 178.861 177.584 0.053 0.000 1.063 591 A CA 1.105 53.176 52.037 0.055 0.000 0.757 591 A CB -0.671 18.350 19.000 0.035 0.000 0.991 591 A HN 0.981 nan 8.150 nan 0.000 0.503 592 G N 1.180 110.012 108.800 0.053 0.000 2.225 592 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.254 592 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.254 592 G C 0.369 175.301 174.900 0.054 0.000 0.988 592 G CA 0.795 45.922 45.100 0.044 0.000 0.625 592 G HN 1.002 nan 8.290 nan 0.000 0.527 593 K N 1.569 122.020 120.400 0.086 0.000 2.449 593 K HA 0.423 4.741 4.320 -0.004 0.000 0.257 593 K C 0.217 176.947 176.600 0.217 0.000 0.989 593 K CA -0.502 55.846 56.287 0.102 0.000 0.916 593 K CB 0.632 33.144 32.500 0.021 0.000 1.136 593 K HN 0.473 nan 8.250 nan 0.000 0.439 594 E N 3.672 123.976 120.200 0.172 0.000 2.390 594 E HA -0.007 4.341 4.350 -0.004 0.000 0.261 594 E C 1.078 177.857 176.600 0.299 0.000 1.076 594 E CA -0.212 56.299 56.400 0.186 0.000 0.905 594 E CB 0.879 30.651 29.700 0.120 0.000 0.984 594 E HN 0.532 nan 8.360 nan 0.000 0.427 595 L N 1.337 122.699 121.223 0.230 0.000 2.191 595 L HA -0.095 4.243 4.340 -0.004 0.000 0.212 595 L C 1.514 178.529 176.870 0.243 0.000 1.103 595 L CA 1.023 55.997 54.840 0.224 0.000 0.769 595 L CB -0.709 41.451 42.059 0.169 0.000 0.908 595 L HN 1.010 nan 8.230 nan 0.000 0.438 596 G N 0.456 109.360 108.800 0.174 0.000 2.147 596 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.244 596 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.244 596 G C 0.006 174.961 174.900 0.092 0.000 1.005 596 G CA -0.149 45.026 45.100 0.126 0.000 0.713 596 G HN 0.236 nan 8.290 nan 0.000 0.515 597 L N 1.096 122.363 121.223 0.073 0.000 2.295 597 L HA 0.627 4.965 4.340 -0.004 0.000 0.285 597 L C 0.366 177.194 176.870 -0.071 0.000 1.035 597 L CA -0.697 54.146 54.840 0.003 0.000 0.806 597 L CB 1.957 44.008 42.059 -0.013 0.000 1.214 597 L HN 0.097 nan 8.230 nan 0.000 0.426 598 S N 3.887 119.564 115.700 -0.039 0.000 2.489 598 S HA 0.687 5.155 4.470 -0.004 0.000 0.291 598 S C -0.252 174.325 174.600 -0.039 0.000 1.151 598 S CA -0.581 57.609 58.200 -0.017 0.000 1.082 598 S CB 1.183 64.393 63.200 0.016 0.000 1.019 598 S HN 0.330 nan 8.310 nan 0.000 0.492 599 L N 1.813 123.045 121.223 0.014 0.000 2.322 599 L HA 0.694 5.031 4.340 -0.004 0.000 0.269 599 L C 0.118 177.105 176.870 0.196 0.000 1.012 599 L CA -0.562 54.328 54.840 0.084 0.000 0.815 599 L CB 1.904 43.988 42.059 0.041 0.000 1.295 599 L HN 0.489 nan 8.230 nan 0.000 0.438 600 S N 0.885 116.642 115.700 0.095 0.000 2.541 600 S HA 0.529 4.997 4.470 -0.004 0.000 0.280 600 S C -2.683 171.780 174.600 -0.228 0.000 1.112 600 S CA -1.042 57.033 58.200 -0.207 0.000 0.925 600 S CB 2.455 65.570 63.200 -0.142 0.000 1.067 600 S HN 0.343 nan 8.310 nan 0.000 0.479 601 P HA 0.135 nan 4.420 nan 0.000 0.268 601 P C -1.056 176.192 177.300 -0.086 0.000 1.205 601 P CA -0.213 62.719 63.100 -0.280 0.000 0.771 601 P CB 0.412 31.841 31.700 -0.452 0.000 0.858 602 N N 1.359 120.072 118.700 0.022 0.000 2.277 602 N HA 0.032 4.770 4.740 -0.004 0.000 0.286 602 N C 0.703 176.231 175.510 0.030 0.000 1.140 602 N CA -0.451 52.607 53.050 0.014 0.000 0.799 602 N CB 2.033 40.536 38.487 0.026 0.000 1.596 602 N HN 0.386 nan 8.380 nan 0.000 0.473 603 E N 1.579 121.788 120.200 0.015 0.000 2.130 603 E HA -0.156 4.191 4.350 -0.004 0.000 0.196 603 E C 1.314 177.930 176.600 0.027 0.000 0.998 603 E CA 1.629 58.040 56.400 0.018 0.000 0.806 603 E CB -0.023 29.683 29.700 0.009 0.000 0.738 603 E HN 0.673 nan 8.360 nan 0.000 0.459 604 I N -3.905 116.681 120.570 0.027 0.000 3.927 604 I HA 0.511 4.679 4.170 -0.004 0.000 0.332 604 I C 0.576 176.717 176.117 0.040 0.000 1.485 604 I CA -0.008 61.309 61.300 0.029 0.000 1.131 604 I CB 0.945 38.956 38.000 0.019 0.000 1.092 604 I HN 0.143 nan 8.210 nan 0.000 0.410 605 G N 0.501 109.336 108.800 0.057 0.000 2.439 605 G HA2 0.094 4.052 3.960 -0.004 0.000 0.186 605 G HA3 0.094 4.052 3.960 -0.004 0.000 0.186 605 G C -1.545 173.421 174.900 0.109 0.000 1.260 605 G CA -0.308 44.838 45.100 0.078 0.000 1.020 605 G HN 0.146 nan 8.290 nan 0.000 0.470 606 C N 1.111 120.478 119.300 0.113 0.000 2.345 606 C HA 0.772 5.230 4.460 -0.004 0.000 0.323 606 C C 0.658 175.697 174.990 0.082 0.000 1.276 606 C CA -0.219 58.882 59.018 0.138 0.000 1.543 606 C CB 0.418 28.222 27.740 0.107 0.000 2.211 606 C HN 0.732 nan 8.230 nan 0.000 0.493 607 T N 4.060 118.655 114.554 0.068 0.000 2.897 607 T HA 0.359 4.707 4.350 -0.004 0.000 0.294 607 T C 0.153 174.864 174.700 0.018 0.000 1.004 607 T CA 0.047 62.167 62.100 0.032 0.000 1.106 607 T CB 0.400 69.273 68.868 0.009 0.000 0.949 607 T HN 0.448 nan 8.240 nan 0.000 0.520 608 I N 3.091 123.671 120.570 0.018 0.000 2.294 608 I HA 0.216 4.384 4.170 -0.004 0.000 0.295 608 I C 1.325 177.448 176.117 0.010 0.000 1.098 608 I CA -0.397 60.906 61.300 0.005 0.000 1.277 608 I CB 0.805 38.827 38.000 0.036 0.000 1.434 608 I HN 0.792 nan 8.210 nan 0.000 0.498 609 A N 4.331 127.150 122.820 -0.001 0.000 2.067 609 A HA 0.007 4.325 4.320 -0.004 0.000 0.217 609 A C 0.546 178.134 177.584 0.006 0.000 1.156 609 A CA 1.053 53.089 52.037 -0.002 0.000 0.683 609 A CB -0.056 18.936 19.000 -0.014 0.000 0.808 609 A HN 0.686 nan 8.150 nan 0.000 0.455 610 D N -2.337 118.069 120.400 0.010 0.000 2.683 610 D HA 0.491 5.129 4.640 -0.004 0.000 0.246 610 D C -1.643 174.674 176.300 0.027 0.000 1.238 610 D CA -0.363 53.648 54.000 0.019 0.000 0.759 610 D CB 1.373 42.182 40.800 0.016 0.000 1.349 610 D HN 0.397 nan 8.370 nan 0.000 0.426 611 L N -0.702 120.543 121.223 0.038 0.000 2.506 611 L HA 0.651 4.988 4.340 -0.004 0.000 0.257 611 L C -1.333 175.569 176.870 0.055 0.000 0.964 611 L CA -0.748 54.124 54.840 0.053 0.000 0.836 611 L CB 1.316 43.417 42.059 0.070 0.000 1.384 611 L HN 0.382 nan 8.230 nan 0.000 0.410 612 I N 2.955 123.564 120.570 0.064 0.000 2.308 612 I HA 0.245 4.413 4.170 -0.004 0.000 0.293 612 I C 0.420 176.574 176.117 0.061 0.000 1.078 612 I CA -0.235 61.099 61.300 0.057 0.000 1.292 612 I CB 0.896 38.931 38.000 0.059 0.000 1.423 612 I HN 0.729 nan 8.210 nan 0.000 0.493 613 Q N 5.460 125.288 119.800 0.047 0.000 2.361 613 Q HA 0.079 4.417 4.340 -0.004 0.000 0.276 613 Q C 0.994 177.014 176.000 0.033 0.000 1.022 613 Q CA 1.297 57.127 55.803 0.044 0.000 0.898 613 Q CB 1.075 29.832 28.738 0.032 0.000 1.246 613 Q HN 0.982 nan 8.270 nan 0.000 0.410 614 G N 3.267 112.086 108.800 0.031 0.000 2.213 614 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.236 614 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.236 614 G C 0.720 175.602 174.900 -0.031 0.000 0.991 614 G CA 0.406 45.508 45.100 0.002 0.000 0.629 614 G HN 0.599 nan 8.290 nan 0.000 0.517 615 Q N -0.606 119.196 119.800 0.003 0.000 1.990 615 Q HA 0.087 4.425 4.340 -0.004 0.000 0.200 615 Q C 0.307 176.119 176.000 -0.314 0.000 0.980 615 Q CA 1.400 57.158 55.803 -0.075 0.000 0.832 615 Q CB -0.029 28.803 28.738 0.157 0.000 0.897 615 Q HN 0.645 nan 8.270 nan 0.000 0.427 616 Y N -0.497 119.827 120.300 0.041 0.000 2.406 616 Y HA 0.204 4.752 4.550 -0.004 0.000 0.340 616 Y C -1.600 174.321 175.900 0.036 0.000 0.975 616 Y CA -2.201 55.922 58.100 0.038 0.000 1.056 616 Y CB 1.910 40.397 38.460 0.046 0.000 1.210 616 Y HN -0.003 nan 8.280 nan 0.000 0.448 617 P HA -0.162 nan 4.420 nan 0.000 0.218 617 P C 0.408 177.769 177.300 0.102 0.000 1.148 617 P CA 1.587 64.741 63.100 0.090 0.000 0.822 617 P CB 0.555 32.290 31.700 0.058 0.000 0.784 618 E N -0.278 120.002 120.200 0.133 0.000 2.153 618 E HA -0.091 4.256 4.350 -0.004 0.000 0.194 618 E C 2.172 178.840 176.600 0.113 0.000 0.988 618 E CA 0.894 57.356 56.400 0.104 0.000 0.811 618 E CB -0.712 29.044 29.700 0.093 0.000 0.746 618 E HN 0.337 nan 8.360 nan 0.000 0.466 619 I N 0.810 121.469 120.570 0.148 0.000 2.296 619 I HA -0.177 3.991 4.170 -0.004 0.000 0.242 619 I C 1.456 177.642 176.117 0.115 0.000 1.087 619 I CA 0.811 62.199 61.300 0.147 0.000 1.393 619 I CB -0.183 37.926 38.000 0.181 0.000 1.093 619 I HN 0.010 nan 8.210 nan 0.000 0.421 620 D N 0.847 121.309 120.400 0.103 0.000 2.221 620 D HA -0.135 4.503 4.640 -0.004 0.000 0.204 620 D C 2.270 178.596 176.300 0.044 0.000 0.982 620 D CA 1.311 55.352 54.000 0.068 0.000 0.857 620 D CB -0.017 40.816 40.800 0.055 0.000 0.934 620 D HN 0.251 nan 8.370 nan 0.000 0.475 621 S N 0.055 115.779 115.700 0.041 0.000 2.388 621 S HA 0.019 4.487 4.470 -0.004 0.000 0.223 621 S C 1.753 176.337 174.600 -0.027 0.000 1.034 621 S CA 0.611 58.815 58.200 0.008 0.000 0.963 621 S CB 0.338 63.543 63.200 0.008 0.000 0.827 621 S HN 0.248 nan 8.310 nan 0.000 0.481 622 K N 0.004 120.401 120.400 -0.006 0.000 2.370 622 K HA 0.325 4.642 4.320 -0.004 0.000 0.194 622 K C -0.038 176.575 176.600 0.021 0.000 1.070 622 K CA 0.161 56.398 56.287 -0.083 0.000 0.998 622 K CB 0.358 32.838 32.500 -0.035 0.000 0.911 622 K HN 0.212 nan 8.250 nan 0.000 0.533 623 L N 1.400 122.702 121.223 0.132 0.000 2.334 623 L HA 0.373 4.711 4.340 -0.004 0.000 0.272 623 L C -0.320 176.625 176.870 0.126 0.000 1.020 623 L CA -0.745 54.214 54.840 0.198 0.000 0.812 623 L CB 1.608 43.793 42.059 0.210 0.000 1.264 623 L HN 0.016 nan 8.230 nan 0.000 0.439 624 Q N 0.830 120.710 119.800 0.134 0.000 2.511 624 Q HA 0.454 4.791 4.340 -0.004 0.000 0.289 624 Q C -1.273 174.779 176.000 0.086 0.000 1.021 624 Q CA -1.127 54.729 55.803 0.090 0.000 0.785 624 Q CB 2.780 31.561 28.738 0.072 0.000 1.472 624 Q HN 0.479 nan 8.270 nan 0.000 0.411 625 R N -0.184 120.353 120.500 0.061 0.000 2.679 625 R HA 0.246 4.584 4.340 -0.004 0.000 0.268 625 R C 0.894 177.224 176.300 0.049 0.000 1.044 625 R CA 1.498 57.627 56.100 0.048 0.000 1.105 625 R CB 0.023 30.342 30.300 0.033 0.000 0.989 625 R HN 1.004 nan 8.270 nan 0.000 0.447 626 G N 1.510 110.335 108.800 0.042 0.000 2.234 626 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.235 626 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.235 626 G C -0.220 174.712 174.900 0.053 0.000 0.997 626 G CA -0.030 45.094 45.100 0.040 0.000 0.623 626 G HN 0.601 nan 8.290 nan 0.000 0.514 627 D N 0.650 121.095 120.400 0.075 0.000 2.414 627 D HA 0.482 5.119 4.640 -0.004 0.000 0.242 627 D C 0.798 177.127 176.300 0.048 0.000 1.129 627 D CA 0.348 54.399 54.000 0.086 0.000 0.885 627 D CB 0.776 41.662 40.800 0.144 0.000 1.198 627 D HN 0.380 nan 8.370 nan 0.000 0.437 628 I N 2.736 123.318 120.570 0.019 0.000 2.362 628 I HA 0.262 4.430 4.170 -0.004 0.000 0.289 628 I C 0.116 176.231 176.117 -0.003 0.000 0.994 628 I CA -0.690 60.619 61.300 0.015 0.000 1.158 628 I CB 1.192 39.200 38.000 0.012 0.000 1.315 628 I HN 0.082 nan 8.210 nan 0.000 0.451 629 I N 5.827 126.425 120.570 0.047 0.000 2.337 629 I HA 0.085 4.253 4.170 -0.004 0.000 0.291 629 I C 1.377 177.536 176.117 0.071 0.000 1.046 629 I CA 0.024 61.370 61.300 0.076 0.000 1.324 629 I CB 1.170 39.298 38.000 0.215 0.000 1.409 629 I HN 0.689 nan 8.210 nan 0.000 0.494 630 T N 1.737 116.309 114.554 0.029 0.000 3.037 630 T HA 0.148 4.496 4.350 -0.004 0.000 0.251 630 T C 0.525 175.253 174.700 0.046 0.000 1.079 630 T CA 0.060 62.177 62.100 0.029 0.000 1.067 630 T CB 0.285 69.151 68.868 -0.004 0.000 0.948 630 T HN 0.524 nan 8.240 nan 0.000 0.496 631 K N -0.195 120.240 120.400 0.059 0.000 2.543 631 K HA 0.529 4.847 4.320 -0.004 0.000 0.255 631 K C -2.434 174.235 176.600 0.116 0.000 0.934 631 K CA -0.963 55.363 56.287 0.066 0.000 0.810 631 K CB 2.033 34.539 32.500 0.009 0.000 1.315 631 K HN 0.092 nan 8.250 nan 0.000 0.433 632 F N 4.781 124.693 119.950 -0.064 0.000 2.499 632 F HA 0.366 4.891 4.527 -0.003 0.000 0.333 632 F C -0.248 175.475 175.800 -0.128 0.000 1.138 632 F CA -0.465 57.456 58.000 -0.131 0.000 0.945 632 F CB 0.997 39.895 39.000 -0.170 0.000 1.181 632 F HN 0.725 nan 8.300 nan 0.000 0.435 633 N N 4.173 122.524 118.700 -0.581 0.000 2.727 633 N HA -0.209 4.529 4.740 -0.004 0.000 0.249 633 N C 1.005 176.403 175.510 -0.186 0.000 1.048 633 N CA 1.469 54.268 53.050 -0.418 0.000 0.714 633 N CB -1.203 37.013 38.487 -0.453 0.000 0.959 633 N HN 1.307 nan 8.380 nan 0.000 0.544 634 G N -1.304 107.417 108.800 -0.132 0.000 2.225 634 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.254 634 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.254 634 G C -0.423 174.458 174.900 -0.031 0.000 0.988 634 G CA 0.425 45.482 45.100 -0.071 0.000 0.625 634 G HN 0.487 nan 8.290 nan 0.000 0.527 635 D N 1.560 121.956 120.400 -0.007 0.000 2.280 635 D HA 0.571 5.208 4.640 -0.004 0.000 0.243 635 D C 0.701 177.026 176.300 0.041 0.000 1.129 635 D CA 0.624 54.638 54.000 0.023 0.000 0.848 635 D CB 1.400 42.226 40.800 0.043 0.000 1.107 635 D HN 0.635 nan 8.370 nan 0.000 0.471 636 A N 2.952 125.789 122.820 0.028 0.000 2.492 636 A HA 0.137 4.455 4.320 -0.004 0.000 0.254 636 A C 1.276 178.886 177.584 0.044 0.000 1.091 636 A CA -0.079 51.977 52.037 0.032 0.000 0.768 636 A CB 0.147 19.159 19.000 0.020 0.000 1.028 636 A HN 0.700 nan 8.150 nan 0.000 0.498 637 L N 1.519 122.776 121.223 0.056 0.000 2.416 637 L HA 0.090 4.428 4.340 -0.004 0.000 0.216 637 L C 1.291 178.194 176.870 0.054 0.000 1.098 637 L CA 0.213 55.090 54.840 0.062 0.000 0.840 637 L CB -0.292 41.817 42.059 0.083 0.000 0.981 637 L HN 0.888 nan 8.230 nan 0.000 0.462 638 E N 0.873 121.100 120.200 0.045 0.000 2.480 638 E HA 0.108 4.455 4.350 -0.004 0.000 0.258 638 E C 1.144 177.766 176.600 0.037 0.000 0.984 638 E CA 0.881 57.305 56.400 0.040 0.000 0.930 638 E CB 0.309 30.026 29.700 0.029 0.000 0.936 638 E HN 0.329 nan 8.360 nan 0.000 0.466 639 G N 3.879 112.704 108.800 0.040 0.000 2.268 639 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.240 639 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.240 639 G C 0.259 175.183 174.900 0.040 0.000 1.010 639 G CA 0.168 45.289 45.100 0.035 0.000 0.618 639 G HN 0.501 nan 8.290 nan 0.000 0.516 640 L N 1.911 123.160 121.223 0.044 0.000 2.439 640 L HA 0.405 4.743 4.340 -0.004 0.000 0.269 640 L C -1.595 175.309 176.870 0.057 0.000 1.179 640 L CA -1.844 53.021 54.840 0.042 0.000 0.828 640 L CB 0.224 42.304 42.059 0.035 0.000 1.106 640 L HN -0.044 nan 8.230 nan 0.000 0.467 641 P HA -0.064 nan 4.420 nan 0.000 0.267 641 P C 0.308 177.668 177.300 0.100 0.000 1.200 641 P CA -0.147 62.999 63.100 0.077 0.000 0.772 641 P CB 0.390 32.122 31.700 0.053 0.000 0.855 642 F N 2.428 122.384 119.950 0.010 0.000 2.126 642 F HA -0.238 4.288 4.527 -0.001 0.000 0.299 642 F C 2.240 178.063 175.800 0.038 0.000 1.096 642 F CA 1.803 59.810 58.000 0.013 0.000 1.255 642 F CB -0.406 38.587 39.000 -0.011 0.000 0.997 642 F HN 0.388 nan 8.300 nan 0.000 0.479 643 Q N -0.253 119.530 119.800 -0.028 0.000 2.181 643 Q HA -0.167 4.171 4.340 -0.004 0.000 0.205 643 Q C 2.095 178.057 176.000 -0.063 0.000 0.980 643 Q CA 1.977 57.732 55.803 -0.079 0.000 0.862 643 Q CB -0.168 28.576 28.738 0.011 0.000 0.905 643 Q HN 0.398 nan 8.270 nan 0.000 0.429 644 V N -0.436 119.450 119.914 -0.048 0.000 2.379 644 V HA -0.291 3.827 4.120 -0.004 0.000 0.245 644 V C 2.356 178.407 176.094 -0.072 0.000 1.044 644 V CA 1.483 63.764 62.300 -0.031 0.000 1.036 644 V CB -0.439 31.380 31.823 -0.007 0.000 0.664 644 V HN 0.573 nan 8.190 nan 0.000 0.453 645 C N -0.711 118.516 119.300 -0.121 0.000 2.413 645 C HA -0.203 4.254 4.460 -0.004 0.000 0.276 645 C C 2.598 177.460 174.990 -0.213 0.000 1.248 645 C CA 1.282 60.212 59.018 -0.145 0.000 1.742 645 C CB -1.129 26.523 27.740 -0.147 0.000 2.017 645 C HN 0.708 nan 8.230 nan 0.000 0.481 646 Y N 2.318 122.331 120.300 -0.477 0.000 2.145 646 Y HA -0.100 4.448 4.550 -0.003 0.000 0.286 646 Y C 2.505 178.283 175.900 -0.204 0.000 1.145 646 Y CA 1.648 59.489 58.100 -0.433 0.000 1.148 646 Y CB -0.670 37.459 38.460 -0.553 0.000 0.981 646 Y HN 0.205 nan 8.280 nan 0.000 0.507 647 A N 0.501 123.281 122.820 -0.067 0.000 1.908 647 A HA -0.188 4.130 4.320 -0.004 0.000 0.218 647 A C 2.294 179.792 177.584 -0.142 0.000 1.181 647 A CA 1.967 53.955 52.037 -0.082 0.000 0.627 647 A CB -1.207 17.799 19.000 0.011 0.000 0.818 647 A HN 0.588 nan 8.150 nan 0.000 0.445 648 L N -2.539 118.602 121.223 -0.136 0.000 2.046 648 L HA -0.149 4.188 4.340 -0.004 0.000 0.208 648 L C 2.476 179.174 176.870 -0.286 0.000 1.077 648 L CA 1.336 56.103 54.840 -0.122 0.000 0.747 648 L CB -0.481 41.537 42.059 -0.068 0.000 0.896 648 L HN 0.431 nan 8.230 nan 0.000 0.432 649 F N 0.700 120.250 119.950 -0.667 0.000 2.102 649 F HA -0.243 4.282 4.527 -0.003 0.000 0.298 649 F C 2.489 178.014 175.800 -0.458 0.000 1.105 649 F CA 1.504 58.988 58.000 -0.860 0.000 1.239 649 F CB 0.037 38.564 39.000 -0.790 0.000 0.991 649 F HN -0.142 nan 8.300 nan 0.000 0.474 650 K N 0.040 120.277 120.400 -0.271 0.000 2.211 650 K HA -0.018 4.299 4.320 -0.004 0.000 0.203 650 K C 2.052 178.588 176.600 -0.107 0.000 1.050 650 K CA 0.949 57.097 56.287 -0.232 0.000 0.945 650 K CB -1.043 31.227 32.500 -0.384 0.000 0.732 650 K HN 0.282 nan 8.250 nan 0.000 0.451 651 G N -0.187 108.560 108.800 -0.088 0.000 2.744 651 G HA2 0.050 4.008 3.960 -0.004 0.000 0.211 651 G HA3 0.050 4.008 3.960 -0.004 0.000 0.211 651 G C 0.244 175.146 174.900 0.004 0.000 1.143 651 G CA 0.314 45.397 45.100 -0.029 0.000 0.788 651 G HN 0.361 nan 8.290 nan 0.000 0.534 652 A N 0.668 123.503 122.820 0.025 0.000 2.591 652 A HA 0.306 4.623 4.320 -0.004 0.000 0.244 652 A C 0.369 177.953 177.584 -0.000 0.000 1.031 652 A CA 0.404 52.471 52.037 0.051 0.000 0.767 652 A CB -0.053 18.995 19.000 0.081 0.000 0.942 652 A HN 0.380 nan 8.150 nan 0.000 0.514 653 N N 1.522 120.207 118.700 -0.025 0.000 2.493 653 N HA 0.483 5.220 4.740 -0.004 0.000 0.279 653 N C 0.184 175.666 175.510 -0.046 0.000 1.082 653 N CA 0.805 53.840 53.050 -0.025 0.000 0.963 653 N CB 1.637 40.116 38.487 -0.014 0.000 1.627 653 N HN 1.696 nan 8.380 nan 0.000 0.499 654 G N 3.131 111.909 108.800 -0.037 0.000 2.514 654 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.265 654 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.265 654 G C -0.524 174.331 174.900 -0.075 0.000 1.150 654 G CA -0.161 44.913 45.100 -0.043 0.000 0.959 654 G HN 0.686 nan 8.290 nan 0.000 0.556 655 K N 0.642 120.989 120.400 -0.088 0.000 2.368 655 K HA 0.467 4.785 4.320 -0.004 0.000 0.282 655 K C -0.292 176.195 176.600 -0.189 0.000 1.035 655 K CA -0.019 56.197 56.287 -0.118 0.000 0.973 655 K CB 0.595 33.034 32.500 -0.102 0.000 0.957 655 K HN 0.534 nan 8.250 nan 0.000 0.474 656 V N 2.690 122.467 119.914 -0.228 0.000 2.604 656 V HA 0.354 4.471 4.120 -0.004 0.000 0.305 656 V C -0.037 175.846 176.094 -0.351 0.000 1.043 656 V CA -0.656 61.428 62.300 -0.361 0.000 0.888 656 V CB 1.638 33.265 31.823 -0.326 0.000 0.995 656 V HN 0.901 nan 8.190 nan 0.000 0.429 660 V N 1.705 121.385 119.914 -0.390 0.000 2.769 660 V HA 0.624 4.742 4.120 -0.004 0.000 0.312 660 V C -0.230 175.528 176.094 -0.560 0.000 1.061 660 V CA -0.552 61.424 62.300 -0.540 0.000 0.931 660 V CB 2.287 33.567 31.823 -0.904 0.000 1.010 660 V HN 0.666 nan 8.190 nan 0.000 0.433 661 T N 3.697 118.079 114.554 -0.286 0.000 2.812 661 T HA 0.488 4.836 4.350 -0.004 0.000 0.282 661 T C -0.418 174.270 174.700 -0.021 0.000 0.990 661 T CA -0.509 61.515 62.100 -0.125 0.000 0.960 661 T CB 1.211 70.049 68.868 -0.050 0.000 0.948 661 T HN 0.656 nan 8.240 nan 0.000 0.438 662 R N 4.452 125.009 120.500 0.094 0.000 2.275 662 R HA 0.362 4.700 4.340 -0.004 0.000 0.326 662 R C -2.549 173.809 176.300 0.098 0.000 0.973 662 R CA -2.020 54.170 56.100 0.150 0.000 0.854 662 R CB 0.783 31.256 30.300 0.288 0.000 1.156 662 R HN 0.334 nan 8.270 nan 0.000 0.487 663 P HA 0.062 nan 4.420 nan 0.000 0.271 663 P C -0.806 176.521 177.300 0.046 0.000 1.216 663 P CA -0.166 62.962 63.100 0.047 0.000 0.771 663 P CB 0.769 32.490 31.700 0.034 0.000 0.864 664 K N 0.000 120.423 120.400 0.038 0.000 2.780 664 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 664 K CA 0.000 56.306 56.287 0.032 0.000 0.838 664 K CB 0.000 32.514 32.500 0.024 0.000 1.064 664 K HN 0.000 nan 8.250 nan 0.000 0.543