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 1diq_1_D DATA FIRST_RESID 602 DATA SEQUENCE SQWGSGKNLY DKVCGHCHKP EVGVGPVLEG RGLPEAYIKD IVRNGFRAMP DATA SEQUENCE AFPASYVDDE SLTQVAEYLS SLPA 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 602 S HA 0.000 nan 4.470 nan 0.000 0.000 602 S C 0.000 174.588 174.600 -0.020 0.000 0.000 602 S CA 0.000 58.209 58.200 0.016 0.000 0.000 602 S CB 0.000 63.232 63.200 0.053 0.000 0.000 603 Q N -0.405 119.385 119.800 -0.017 0.000 2.123 603 Q HA 0.067 4.407 4.340 0.000 0.000 0.199 603 Q C 0.711 176.498 176.000 -0.354 0.000 0.966 603 Q CA 1.674 57.379 55.803 -0.162 0.000 0.845 603 Q CB -0.072 28.612 28.738 -0.090 0.000 0.907 603 Q HN 0.744 nan 8.270 nan 0.000 0.439 604 W N -1.451 119.845 121.300 -0.006 0.000 3.008 604 W HA 0.336 4.996 4.660 0.000 0.000 0.355 604 W C 1.249 177.756 176.519 -0.021 0.000 1.095 604 W CA 0.328 57.666 57.345 -0.011 0.000 1.738 604 W CB 0.959 30.415 29.460 -0.007 0.000 1.091 604 W HN 0.416 nan 8.180 nan 0.000 0.574 605 G N 0.738 109.611 108.800 0.122 0.000 3.909 605 G HA2 -0.350 3.610 3.960 0.000 0.000 0.218 605 G HA3 -0.350 3.610 3.960 0.000 0.000 0.218 605 G C 0.494 175.433 174.900 0.066 0.000 1.404 605 G CA 0.738 45.878 45.100 0.067 0.000 0.905 605 G HN 0.500 nan 8.290 nan 0.000 0.589 606 S N -0.530 115.213 115.700 0.073 0.000 2.661 606 S HA 0.695 5.165 4.470 0.000 0.000 0.285 606 S C 1.102 175.702 174.600 0.001 0.000 1.138 606 S CA 0.367 58.579 58.200 0.020 0.000 0.855 606 S CB 1.442 64.624 63.200 -0.030 0.000 1.136 606 S HN 1.667 nan 8.310 nan 0.000 0.484 607 G N 0.279 109.048 108.800 -0.052 0.000 2.464 607 G HA2 -0.070 3.890 3.960 0.000 0.000 0.217 607 G HA3 -0.070 3.890 3.960 0.000 0.000 0.217 607 G C 1.102 175.833 174.900 -0.282 0.000 1.138 607 G CA 0.603 45.656 45.100 -0.079 0.000 0.793 607 G HN 0.771 nan 8.290 nan 0.000 0.539 608 K N 0.470 120.526 120.400 -0.573 0.000 2.097 608 K HA -0.087 4.233 4.320 0.000 0.000 0.205 608 K C 2.213 178.623 176.600 -0.317 0.000 1.050 608 K CA 1.336 57.072 56.287 -0.917 0.000 0.938 608 K CB -0.168 31.839 32.500 -0.822 0.000 0.718 608 K HN 0.258 nan 8.250 nan 0.000 0.442 609 N N 0.648 119.256 118.700 -0.154 0.000 2.142 609 N HA -0.158 4.582 4.740 0.000 0.000 0.186 609 N C 1.700 177.203 175.510 -0.012 0.000 1.023 609 N CA 0.823 53.867 53.050 -0.010 0.000 0.852 609 N CB -0.123 38.419 38.487 0.093 0.000 0.998 609 N HN 0.157 nan 8.380 nan 0.000 0.424 610 L N -0.289 120.878 121.223 -0.094 0.000 2.046 610 L HA -0.099 4.241 4.340 0.000 0.000 0.208 610 L C 1.931 178.613 176.870 -0.313 0.000 1.077 610 L CA 1.642 56.229 54.840 -0.422 0.000 0.747 610 L CB -1.170 40.608 42.059 -0.468 0.000 0.896 610 L HN 0.282 nan 8.230 nan 0.000 0.432 611 Y N 0.231 120.376 120.300 -0.259 0.000 2.242 611 Y HA -0.217 4.333 4.550 0.000 0.000 0.291 611 Y C 2.244 178.046 175.900 -0.163 0.000 1.137 611 Y CA 2.016 60.019 58.100 -0.162 0.000 1.181 611 Y CB -0.247 38.204 38.460 -0.014 0.000 0.989 611 Y HN 0.316 nan 8.280 nan 0.000 0.527 612 D N -0.390 119.900 120.400 -0.183 0.000 2.123 612 D HA -0.116 4.524 4.640 0.000 0.000 0.200 612 D C 1.899 178.023 176.300 -0.293 0.000 0.976 612 D CA 1.083 54.931 54.000 -0.253 0.000 0.831 612 D CB 0.061 40.799 40.800 -0.103 0.000 0.974 612 D HN 0.260 nan 8.370 nan 0.000 0.469 613 K N 0.161 120.476 120.400 -0.142 0.000 2.243 613 K HA 0.067 4.387 4.320 0.000 0.000 0.201 613 K C 1.829 178.468 176.600 0.065 0.000 1.051 613 K CA 0.299 56.604 56.287 0.030 0.000 0.970 613 K CB 0.368 33.003 32.500 0.226 0.000 0.755 613 K HN 0.122 nan 8.250 nan 0.000 0.465 614 V N -0.472 119.335 119.914 -0.179 0.000 3.671 614 V HA -0.089 4.031 4.120 0.000 0.000 0.202 614 V C 2.248 178.254 176.094 -0.146 0.000 1.188 614 V CA 0.427 62.641 62.300 -0.143 0.000 1.325 614 V CB -0.484 31.056 31.823 -0.471 0.000 1.470 614 V HN 0.102 nan 8.190 nan 0.000 0.520 615 C N 2.001 121.147 119.300 -0.256 0.000 2.398 615 C HA -0.106 4.354 4.460 0.000 0.000 0.276 615 C C 2.830 177.717 174.990 -0.172 0.000 1.222 615 C CA 1.124 60.080 59.018 -0.104 0.000 1.746 615 C CB -1.747 26.012 27.740 0.031 0.000 2.039 615 C HN 0.758 nan 8.230 nan 0.000 0.470 616 G N -0.657 107.744 108.800 -0.665 0.000 2.498 616 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 616 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 616 G C 1.274 175.931 174.900 -0.404 0.000 1.119 616 G CA 0.633 45.241 45.100 -0.820 0.000 0.766 616 G HN 0.695 nan 8.290 nan 0.000 0.552 617 H N -0.820 118.129 119.070 -0.202 0.000 2.491 617 H HA 0.017 4.573 4.556 0.000 0.000 0.290 617 H C 1.989 177.254 175.328 -0.104 0.000 1.050 617 H CA 1.030 57.008 56.048 -0.116 0.000 1.309 617 H CB 0.180 29.898 29.762 -0.075 0.000 1.392 617 H HN 0.400 nan 8.280 nan 0.000 0.554 618 C N -1.571 117.708 119.300 -0.036 0.000 2.735 618 C HA 0.102 4.563 4.460 0.000 0.000 0.444 618 C C 2.327 177.174 174.990 -0.239 0.000 1.331 618 C CA -0.237 58.691 59.018 -0.149 0.000 2.225 618 C CB 0.073 27.677 27.740 -0.228 0.000 2.917 618 C HN 0.583 nan 8.230 nan 0.000 0.567 619 H N 1.093 120.159 119.070 -0.007 0.000 2.544 619 H HA 0.153 4.710 4.556 0.000 0.000 0.269 619 H C 0.650 176.024 175.328 0.077 0.000 0.970 619 H CA 0.591 56.671 56.048 0.053 0.000 1.219 619 H CB 0.080 29.924 29.762 0.136 0.000 1.421 619 H HN 0.473 nan 8.280 nan 0.000 0.555 620 K N 1.440 121.896 120.400 0.093 0.000 2.436 620 K HA -0.019 4.302 4.320 0.000 0.000 0.275 620 K C -1.594 175.059 176.600 0.089 0.000 0.999 620 K CA -1.312 55.035 56.287 0.101 0.000 0.980 620 K CB 0.772 33.266 32.500 -0.009 0.000 0.919 620 K HN -0.023 nan 8.250 nan 0.000 0.484 621 P HA -0.223 nan 4.420 nan 0.000 0.217 621 P C 0.111 177.438 177.300 0.045 0.000 1.151 621 P CA 1.435 64.576 63.100 0.069 0.000 0.849 621 P CB 0.251 31.988 31.700 0.062 0.000 0.787 622 E N -1.184 119.038 120.200 0.037 0.000 2.274 622 E HA -0.080 4.271 4.350 0.000 0.000 0.194 622 E C 1.766 178.378 176.600 0.020 0.000 0.996 622 E CA 0.744 57.159 56.400 0.026 0.000 0.840 622 E CB -0.933 28.780 29.700 0.022 0.000 0.772 622 E HN 0.142 nan 8.360 nan 0.000 0.491 623 V N -0.285 119.639 119.914 0.017 0.000 2.326 623 V HA 0.161 4.281 4.120 0.000 0.000 0.237 623 V C 1.727 177.824 176.094 0.005 0.000 1.044 623 V CA 1.086 63.390 62.300 0.008 0.000 1.035 623 V CB -1.138 30.683 31.823 -0.003 0.000 0.675 623 V HN 0.419 nan 8.190 nan 0.000 0.470 624 G N -0.184 108.620 108.800 0.007 0.000 2.182 624 G HA2 -0.218 3.742 3.960 0.000 0.000 0.248 624 G HA3 -0.218 3.742 3.960 0.000 0.000 0.248 624 G C 0.539 175.430 174.900 -0.015 0.000 1.042 624 G CA 0.430 45.535 45.100 0.009 0.000 0.775 624 G HN 0.324 nan 8.290 nan 0.000 0.501 625 V N -0.371 119.511 119.914 -0.054 0.000 2.535 625 V HA 0.376 4.496 4.120 0.000 0.000 0.246 625 V C 1.947 177.983 176.094 -0.098 0.000 1.045 625 V CA 2.177 64.432 62.300 -0.075 0.000 1.058 625 V CB -0.015 31.749 31.823 -0.097 0.000 0.689 625 V HN 0.954 nan 8.190 nan 0.000 0.461 626 G N 0.007 108.702 108.800 -0.177 0.000 2.537 626 G HA2 0.619 4.580 3.960 0.000 0.000 0.308 626 G HA3 0.619 4.580 3.960 0.000 0.000 0.308 626 G C -2.959 172.011 174.900 0.117 0.000 1.237 626 G CA -1.295 43.719 45.100 -0.143 0.000 0.968 626 G HN 0.075 nan 8.290 nan 0.000 0.481 627 P HA 0.181 nan 4.420 nan 0.000 0.272 627 P C 0.160 177.639 177.300 0.299 0.000 1.223 627 P CA -0.237 63.003 63.100 0.234 0.000 0.784 627 P CB 1.251 33.065 31.700 0.190 0.000 0.923 628 V N 3.496 123.515 119.914 0.175 0.000 2.599 628 V HA -0.079 4.041 4.120 0.000 0.000 0.300 628 V C 1.745 177.881 176.094 0.070 0.000 1.034 628 V CA 0.756 63.137 62.300 0.136 0.000 1.115 628 V CB -0.360 31.511 31.823 0.080 0.000 0.934 628 V HN 0.446 nan 8.190 nan 0.000 0.485 629 L N 2.948 124.186 121.223 0.025 0.000 2.731 629 L HA 0.298 4.639 4.340 0.000 0.000 0.240 629 L C 0.856 177.648 176.870 -0.129 0.000 1.120 629 L CA 0.038 54.831 54.840 -0.077 0.000 0.913 629 L CB 0.148 42.101 42.059 -0.176 0.000 1.213 629 L HN 0.620 nan 8.230 nan 0.000 0.515 630 E N 1.562 121.690 120.200 -0.120 0.000 2.265 630 E HA 0.224 4.574 4.350 0.000 0.000 0.272 630 E C 0.869 177.382 176.600 -0.144 0.000 1.067 630 E CA 0.417 56.702 56.400 -0.191 0.000 0.900 630 E CB 0.498 30.114 29.700 -0.141 0.000 1.017 630 E HN 0.313 nan 8.360 nan 0.000 0.431 631 G N 3.728 112.421 108.800 -0.178 0.000 2.273 631 G HA2 -0.354 3.606 3.960 0.000 0.000 0.280 631 G HA3 -0.354 3.606 3.960 0.000 0.000 0.280 631 G C 0.679 175.525 174.900 -0.090 0.000 1.047 631 G CA 0.228 45.250 45.100 -0.130 0.000 0.869 631 G HN 0.605 nan 8.290 nan 0.000 0.502 632 R N -0.296 120.152 120.500 -0.086 0.000 2.362 632 R HA 0.347 4.687 4.340 0.000 0.000 0.227 632 R C 1.923 178.189 176.300 -0.057 0.000 0.905 632 R CA 0.489 56.554 56.100 -0.059 0.000 1.067 632 R CB 0.246 30.521 30.300 -0.042 0.000 1.078 632 R HN 1.277 nan 8.270 nan 0.000 0.516 633 G N 2.126 110.886 108.800 -0.067 0.000 2.273 633 G HA2 -0.273 3.687 3.960 0.000 0.000 0.280 633 G HA3 -0.273 3.687 3.960 0.000 0.000 0.280 633 G C -0.032 174.843 174.900 -0.042 0.000 1.047 633 G CA -0.007 45.059 45.100 -0.057 0.000 0.869 633 G HN 0.183 nan 8.290 nan 0.000 0.502 634 L N 0.477 121.684 121.223 -0.028 0.000 2.410 634 L HA 0.280 4.620 4.340 0.000 0.000 0.273 634 L C -1.362 175.531 176.870 0.037 0.000 1.144 634 L CA -1.741 53.112 54.840 0.023 0.000 0.863 634 L CB 0.543 42.653 42.059 0.085 0.000 1.140 634 L HN -0.020 nan 8.230 nan 0.000 0.463 635 P HA -0.043 nan 4.420 nan 0.000 0.265 635 P C 0.560 177.904 177.300 0.074 0.000 1.193 635 P CA -0.091 63.039 63.100 0.050 0.000 0.765 635 P CB 0.610 32.336 31.700 0.044 0.000 0.823 636 E N 2.717 122.938 120.200 0.034 0.000 2.160 636 E HA -0.256 4.094 4.350 0.000 0.000 0.195 636 E C 1.560 178.176 176.600 0.028 0.000 0.991 636 E CA 1.454 57.867 56.400 0.021 0.000 0.810 636 E CB -0.135 29.572 29.700 0.012 0.000 0.742 636 E HN 0.525 nan 8.360 nan 0.000 0.466 637 A N -0.002 122.846 122.820 0.047 0.000 2.014 637 A HA -0.157 4.163 4.320 0.000 0.000 0.218 637 A C 1.891 179.522 177.584 0.078 0.000 1.163 637 A CA 1.067 53.134 52.037 0.050 0.000 0.652 637 A CB -0.564 18.465 19.000 0.047 0.000 0.808 637 A HN 0.520 nan 8.150 nan 0.000 0.449 638 Y N 0.223 120.502 120.300 -0.035 0.000 2.206 638 Y HA 0.004 4.554 4.550 0.000 0.000 0.292 638 Y C 1.891 177.764 175.900 -0.044 0.000 1.123 638 Y CA 1.136 59.206 58.100 -0.049 0.000 1.142 638 Y CB -0.259 38.162 38.460 -0.064 0.000 1.006 638 Y HN 0.223 nan 8.280 nan 0.000 0.518 639 I N 0.236 120.707 120.570 -0.165 0.000 2.286 639 I HA -0.315 3.855 4.170 0.000 0.000 0.248 639 I C 2.373 178.392 176.117 -0.164 0.000 1.115 639 I CA 1.596 62.763 61.300 -0.222 0.000 1.392 639 I CB -0.327 37.615 38.000 -0.098 0.000 1.065 639 I HN 0.150 nan 8.210 nan 0.000 0.418 640 K N 0.461 120.808 120.400 -0.089 0.000 2.148 640 K HA -0.190 4.130 4.320 0.000 0.000 0.204 640 K C 1.611 178.179 176.600 -0.053 0.000 1.050 640 K CA 1.343 57.603 56.287 -0.045 0.000 0.942 640 K CB 0.071 32.565 32.500 -0.011 0.000 0.724 640 K HN 0.191 nan 8.250 nan 0.000 0.446 641 D N 0.175 120.519 120.400 -0.093 0.000 2.162 641 D HA -0.072 4.568 4.640 0.000 0.000 0.203 641 D C 1.702 177.937 176.300 -0.110 0.000 0.967 641 D CA 0.694 54.646 54.000 -0.080 0.000 0.840 641 D CB 0.143 40.909 40.800 -0.057 0.000 0.972 641 D HN 0.077 nan 8.370 nan 0.000 0.482 642 I N 0.530 120.958 120.570 -0.236 0.000 2.286 642 I HA -0.140 4.030 4.170 0.000 0.000 0.245 642 I C 2.386 178.491 176.117 -0.020 0.000 1.104 642 I CA 0.628 61.824 61.300 -0.173 0.000 1.397 642 I CB -0.960 36.831 38.000 -0.349 0.000 1.072 642 I HN -0.087 nan 8.210 nan 0.000 0.417 643 V N 0.930 120.834 119.914 -0.017 0.000 2.453 643 V HA -0.152 3.968 4.120 0.000 0.000 0.247 643 V C 2.650 178.812 176.094 0.114 0.000 1.048 643 V CA 1.348 63.702 62.300 0.091 0.000 1.049 643 V CB -0.565 31.285 31.823 0.045 0.000 0.672 643 V HN 0.325 nan 8.190 nan 0.000 0.457 644 R N 0.229 120.763 120.500 0.058 0.000 2.119 644 R HA 0.049 4.389 4.340 0.000 0.000 0.222 644 R C 1.848 178.177 176.300 0.048 0.000 1.088 644 R CA 0.856 56.992 56.100 0.061 0.000 0.984 644 R CB -0.547 29.779 30.300 0.044 0.000 0.884 644 R HN 0.569 nan 8.270 nan 0.000 0.447 645 N N -0.154 118.571 118.700 0.040 0.000 2.432 645 N HA 0.020 4.760 4.740 0.000 0.000 0.174 645 N C 0.504 176.048 175.510 0.057 0.000 1.037 645 N CA 0.905 53.983 53.050 0.046 0.000 0.892 645 N CB 0.694 39.212 38.487 0.052 0.000 1.049 645 N HN 0.196 nan 8.380 nan 0.000 0.442 646 G N 1.436 110.280 108.800 0.074 0.000 2.722 646 G HA2 -0.231 3.729 3.960 0.000 0.000 0.686 646 G HA3 -0.231 3.729 3.960 0.000 0.000 0.686 646 G C -1.353 173.657 174.900 0.184 0.000 1.282 646 G CA -0.676 44.475 45.100 0.085 0.000 0.817 646 G HN 0.211 nan 8.290 nan 0.000 0.605 647 F N 4.468 124.417 119.950 -0.002 0.000 2.610 647 F HA 0.635 5.162 4.527 0.000 0.000 0.355 647 F C 1.280 177.088 175.800 0.014 0.000 1.140 647 F CA -0.302 57.704 58.000 0.011 0.000 1.037 647 F CB 0.630 39.642 39.000 0.021 0.000 1.287 647 F HN 1.036 nan 8.300 nan 0.000 0.457 648 R N 2.290 122.496 120.500 -0.490 0.000 3.902 648 R HA -0.348 3.992 4.340 0.000 0.000 0.356 648 R C 1.469 177.623 176.300 -0.244 0.000 0.284 648 R CA 2.155 57.989 56.100 -0.443 0.000 1.171 648 R CB -1.638 28.252 30.300 -0.683 0.000 0.939 648 R HN 0.628 nan 8.270 nan 0.000 0.580 649 A N 1.256 123.938 122.820 -0.230 0.000 2.067 649 A HA 0.037 4.357 4.320 0.000 0.000 0.219 649 A C 1.324 178.856 177.584 -0.086 0.000 1.158 649 A CA 1.110 53.069 52.037 -0.130 0.000 0.661 649 A CB -0.221 18.715 19.000 -0.107 0.000 0.801 649 A HN 0.398 nan 8.150 nan 0.000 0.452 650 M N 1.866 121.431 119.600 -0.057 0.000 2.200 650 M HA 0.260 4.740 4.480 0.000 0.000 0.355 650 M C -2.315 173.966 176.300 -0.031 0.000 1.283 650 M CA -2.133 53.173 55.300 0.010 0.000 1.124 650 M CB 1.140 33.817 32.600 0.130 0.000 1.625 650 M HN 0.028 nan 8.290 nan 0.000 0.463 651 P HA 0.308 nan 4.420 nan 0.000 0.276 651 P C -1.625 175.523 177.300 -0.254 0.000 1.261 651 P CA -0.512 62.446 63.100 -0.237 0.000 0.800 651 P CB 0.754 32.203 31.700 -0.418 0.000 1.066 652 A N 0.988 123.637 122.820 -0.284 0.000 2.312 652 A HA 0.675 4.995 4.320 0.000 0.000 0.328 652 A C -0.996 176.386 177.584 -0.337 0.000 1.158 652 A CA -0.488 51.456 52.037 -0.156 0.000 0.821 652 A CB 0.127 19.092 19.000 -0.058 0.000 1.170 652 A HN 0.381 nan 8.150 nan 0.000 0.490 653 F N 1.854 121.769 119.950 -0.057 0.000 2.467 653 F HA 0.492 5.020 4.527 0.000 0.000 0.336 653 F C -2.139 173.677 175.800 0.027 0.000 1.123 653 F CA -1.886 56.071 58.000 -0.071 0.000 0.964 653 F CB 1.916 40.826 39.000 -0.149 0.000 1.136 653 F HN 0.345 nan 8.300 nan 0.000 0.447 654 P HA 0.197 nan 4.420 nan 0.000 0.274 654 P C 0.204 177.648 177.300 0.239 0.000 1.256 654 P CA -0.127 63.093 63.100 0.200 0.000 0.795 654 P CB 0.905 32.707 31.700 0.170 0.000 1.038 655 A N 0.956 123.879 122.820 0.171 0.000 1.978 655 A HA -0.181 4.139 4.320 0.000 0.000 0.220 655 A C 2.048 179.741 177.584 0.181 0.000 1.170 655 A CA 2.234 54.367 52.037 0.160 0.000 0.636 655 A CB -1.788 17.277 19.000 0.109 0.000 0.810 655 A HN 0.611 nan 8.150 nan 0.000 0.448 656 S N -2.197 113.607 115.700 0.173 0.000 2.447 656 S HA -0.158 4.312 4.470 0.000 0.000 0.233 656 S C 1.806 176.521 174.600 0.192 0.000 1.006 656 S CA 1.360 59.645 58.200 0.142 0.000 0.957 656 S CB -0.522 62.742 63.200 0.107 0.000 0.773 656 S HN 0.597 nan 8.310 nan 0.000 0.507 657 Y N 1.794 122.212 120.300 0.198 0.000 2.266 657 Y HA 0.425 4.976 4.550 0.000 0.000 0.294 657 Y C 0.451 176.599 175.900 0.414 0.000 1.127 657 Y CA 0.117 58.394 58.100 0.295 0.000 1.140 657 Y CB 0.396 39.075 38.460 0.365 0.000 1.071 657 Y HN 0.113 nan 8.280 nan 0.000 0.525 658 V N 3.333 123.589 119.914 0.571 0.000 2.419 658 V HA 0.246 4.366 4.120 0.000 0.000 0.287 658 V C -1.092 175.161 176.094 0.265 0.000 1.017 658 V CA -1.126 61.426 62.300 0.419 0.000 0.844 658 V CB 0.977 32.838 31.823 0.064 0.000 1.011 658 V HN 0.279 nan 8.190 nan 0.000 0.429 659 D N 2.238 122.794 120.400 0.259 0.000 2.383 659 D HA 0.125 4.766 4.640 0.000 0.000 0.248 659 D C 0.724 177.094 176.300 0.116 0.000 1.170 659 D CA -0.501 53.596 54.000 0.161 0.000 0.977 659 D CB 0.943 41.822 40.800 0.131 0.000 1.120 659 D HN 0.285 nan 8.370 nan 0.000 0.481 660 D N -0.064 120.386 120.400 0.085 0.000 2.133 660 D HA -0.213 4.427 4.640 0.000 0.000 0.195 660 D C 1.528 177.861 176.300 0.056 0.000 0.997 660 D CA 1.385 55.421 54.000 0.060 0.000 0.840 660 D CB -0.102 40.727 40.800 0.049 0.000 0.947 660 D HN 0.726 nan 8.370 nan 0.000 0.452 661 E N 0.031 120.270 120.200 0.065 0.000 2.110 661 E HA -0.112 4.238 4.350 0.000 0.000 0.193 661 E C 1.843 178.486 176.600 0.071 0.000 0.988 661 E CA 0.951 57.388 56.400 0.061 0.000 0.804 661 E CB 0.171 29.907 29.700 0.061 0.000 0.745 661 E HN 0.057 nan 8.360 nan 0.000 0.458 662 S N 0.271 116.033 115.700 0.103 0.000 2.428 662 S HA -0.023 4.447 4.470 0.000 0.000 0.230 662 S C 1.843 176.463 174.600 0.033 0.000 1.014 662 S CA 0.377 58.643 58.200 0.111 0.000 0.957 662 S CB -0.002 63.339 63.200 0.234 0.000 0.784 662 S HN 0.249 nan 8.310 nan 0.000 0.499 663 L N 1.021 122.259 121.223 0.024 0.000 2.109 663 L HA -0.087 4.253 4.340 0.000 0.000 0.207 663 L C 2.608 179.478 176.870 0.000 0.000 1.086 663 L CA 1.069 55.904 54.840 -0.008 0.000 0.760 663 L CB -0.950 41.108 42.059 -0.003 0.000 0.910 663 L HN 0.287 nan 8.230 nan 0.000 0.437 664 T N -0.896 113.669 114.554 0.017 0.000 2.708 664 T HA -0.231 4.120 4.350 0.000 0.000 0.266 664 T C 1.879 176.592 174.700 0.022 0.000 1.037 664 T CA 1.298 63.409 62.100 0.018 0.000 1.146 664 T CB -0.147 68.736 68.868 0.024 0.000 0.865 664 T HN 0.371 nan 8.240 nan 0.000 0.435 665 Q N -0.034 119.785 119.800 0.031 0.000 2.084 665 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 665 Q C 2.532 178.562 176.000 0.051 0.000 0.978 665 Q CA 1.010 56.837 55.803 0.040 0.000 0.844 665 Q CB -0.390 28.373 28.738 0.043 0.000 0.898 665 Q HN 0.307 nan 8.270 nan 0.000 0.426 666 V N 0.499 120.430 119.914 0.028 0.000 2.548 666 V HA -0.173 3.947 4.120 0.000 0.000 0.249 666 V C 2.008 178.114 176.094 0.020 0.000 1.055 666 V CA 1.627 63.951 62.300 0.040 0.000 1.065 666 V CB -0.371 31.446 31.823 -0.010 0.000 0.681 666 V HN 0.391 nan 8.190 nan 0.000 0.462 667 A N -0.795 122.022 122.820 -0.005 0.000 1.898 667 A HA 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