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 1wve_1_D DATA FIRST_RESID 602 DATA SEQUENCE SQWGSGKNLY DKVCGHCHKP EVGVGPVLEG RGLPEAYIKD IVRNGFRAMP DATA SEQUENCE AFPASYVDDE SLTQVAEYLS SLPAP 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 0.000 174.574 174.600 -0.044 0.000 0.000 602 S CA 0.000 58.199 58.200 -0.002 0.000 0.000 602 S CB 0.000 63.218 63.200 0.030 0.000 0.000 603 Q N 1.055 120.831 119.800 -0.040 0.000 2.124 603 Q HA -0.035 4.304 4.340 -0.001 0.000 0.202 603 Q C 0.281 176.024 176.000 -0.428 0.000 0.977 603 Q CA 1.908 57.592 55.803 -0.199 0.000 0.850 603 Q CB 0.021 28.703 28.738 -0.094 0.000 0.901 603 Q HN 0.795 nan 8.270 nan 0.000 0.429 604 W N -1.688 119.609 121.300 -0.006 0.000 2.714 604 W HA 0.375 5.035 4.660 -0.001 0.000 0.353 604 W C 1.161 177.667 176.519 -0.022 0.000 0.999 604 W CA 0.202 57.540 57.345 -0.011 0.000 1.629 604 W CB 0.956 30.412 29.460 -0.008 0.000 1.106 604 W HN 0.397 nan 8.180 nan 0.000 0.545 605 G N 1.017 109.887 108.800 0.116 0.000 3.078 605 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.227 605 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.227 605 G C 0.468 175.406 174.900 0.064 0.000 1.306 605 G CA 0.978 46.117 45.100 0.066 0.000 0.841 605 G HN 0.607 nan 8.290 nan 0.000 0.530 606 S N -1.335 114.411 115.700 0.077 0.000 2.596 606 S HA 0.672 5.141 4.470 -0.001 0.000 0.270 606 S C 1.044 175.636 174.600 -0.014 0.000 1.155 606 S CA 0.382 58.592 58.200 0.016 0.000 0.827 606 S CB 1.247 64.424 63.200 -0.038 0.000 1.130 606 S HN 1.646 nan 8.310 nan 0.000 0.467 607 G N 0.730 109.493 108.800 -0.063 0.000 2.408 607 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.217 607 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.217 607 G C 1.098 175.818 174.900 -0.299 0.000 1.150 607 G CA 0.952 45.998 45.100 -0.090 0.000 0.776 607 G HN 0.818 nan 8.290 nan 0.000 0.542 608 K N 0.411 120.429 120.400 -0.636 0.000 2.097 608 K HA -0.112 4.207 4.320 -0.001 0.000 0.205 608 K C 2.259 178.673 176.600 -0.311 0.000 1.050 608 K CA 1.427 57.143 56.287 -0.951 0.000 0.938 608 K CB -0.193 31.729 32.500 -0.964 0.000 0.718 608 K HN 0.285 nan 8.250 nan 0.000 0.442 609 N N 0.646 119.251 118.700 -0.159 0.000 2.142 609 N HA -0.162 4.577 4.740 -0.001 0.000 0.186 609 N C 1.713 177.215 175.510 -0.014 0.000 1.023 609 N CA 0.879 53.919 53.050 -0.017 0.000 0.852 609 N CB -0.139 38.398 38.487 0.083 0.000 0.998 609 N HN 0.191 nan 8.380 nan 0.000 0.424 610 L N -0.223 120.950 121.223 -0.085 0.000 2.046 610 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 610 L C 1.990 178.666 176.870 -0.323 0.000 1.077 610 L CA 1.669 56.255 54.840 -0.424 0.000 0.747 610 L CB -1.264 40.501 42.059 -0.490 0.000 0.896 610 L HN 0.276 nan 8.230 nan 0.000 0.432 611 Y N 0.561 120.694 120.300 -0.279 0.000 2.145 611 Y HA -0.239 4.310 4.550 -0.001 0.000 0.286 611 Y C 2.275 178.063 175.900 -0.187 0.000 1.145 611 Y CA 2.100 60.088 58.100 -0.188 0.000 1.148 611 Y CB -0.422 38.006 38.460 -0.054 0.000 0.981 611 Y HN 0.337 nan 8.280 nan 0.000 0.507 612 D N -0.203 120.086 120.400 -0.185 0.000 2.117 612 D HA -0.138 4.501 4.640 -0.001 0.000 0.198 612 D C 1.878 177.977 176.300 -0.334 0.000 0.982 612 D CA 1.258 55.090 54.000 -0.280 0.000 0.828 612 D CB -0.015 40.714 40.800 -0.118 0.000 0.967 612 D HN 0.300 nan 8.370 nan 0.000 0.464 613 K N 0.118 120.415 120.400 -0.172 0.000 2.305 613 K HA 0.082 4.401 4.320 -0.001 0.000 0.199 613 K C 1.720 178.338 176.600 0.029 0.000 1.047 613 K CA 0.219 56.507 56.287 0.001 0.000 0.976 613 K CB 0.661 33.289 32.500 0.213 0.000 0.765 613 K HN 0.128 nan 8.250 nan 0.000 0.474 614 V N -0.624 119.164 119.914 -0.209 0.000 4.213 614 V HA -0.095 4.025 4.120 -0.001 0.000 0.179 614 V C 2.153 178.154 176.094 -0.156 0.000 1.148 614 V CA 0.329 62.527 62.300 -0.169 0.000 1.346 614 V CB -0.463 31.050 31.823 -0.516 0.000 1.703 614 V HN 0.096 nan 8.190 nan 0.000 0.525 615 C N 2.043 121.199 119.300 -0.240 0.000 2.385 615 C HA -0.129 4.330 4.460 -0.001 0.000 0.275 615 C C 2.833 177.758 174.990 -0.108 0.000 1.207 615 C CA 1.186 60.168 59.018 -0.060 0.000 1.760 615 C CB -1.761 26.010 27.740 0.051 0.000 2.051 615 C HN 0.788 nan 8.230 nan 0.000 0.467 616 G N -0.563 107.884 108.800 -0.589 0.000 2.448 616 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.219 616 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.219 616 G C 1.276 175.951 174.900 -0.376 0.000 1.127 616 G CA 0.718 45.332 45.100 -0.810 0.000 0.766 616 G HN 0.692 nan 8.290 nan 0.000 0.552 617 H N -0.773 118.181 119.070 -0.193 0.000 2.518 617 H HA -0.003 4.552 4.556 -0.001 0.000 0.289 617 H C 2.003 177.278 175.328 -0.090 0.000 1.051 617 H CA 1.068 57.051 56.048 -0.108 0.000 1.280 617 H CB 0.131 29.852 29.762 -0.067 0.000 1.380 617 H HN 0.398 nan 8.280 nan 0.000 0.566 618 C N -1.779 117.519 119.300 -0.003 0.000 2.735 618 C HA 0.103 4.562 4.460 -0.001 0.000 0.444 618 C C 2.336 177.215 174.990 -0.185 0.000 1.331 618 C CA -0.252 58.701 59.018 -0.107 0.000 2.225 618 C CB 0.109 27.739 27.740 -0.183 0.000 2.917 618 C HN 0.589 nan 8.230 nan 0.000 0.567 619 H N 1.065 120.134 119.070 -0.002 0.000 2.562 619 H HA 0.149 4.704 4.556 -0.001 0.000 0.267 619 H C 0.609 175.983 175.328 0.078 0.000 0.959 619 H CA 0.566 56.650 56.048 0.060 0.000 1.204 619 H CB 0.118 29.966 29.762 0.143 0.000 1.430 619 H HN 0.472 nan 8.280 nan 0.000 0.545 620 K N 1.446 121.898 120.400 0.087 0.000 2.485 620 K HA -0.035 4.284 4.320 -0.001 0.000 0.277 620 K C -1.586 175.071 176.600 0.095 0.000 0.990 620 K CA -1.234 55.114 56.287 0.102 0.000 0.994 620 K CB 0.692 33.178 32.500 -0.022 0.000 0.906 620 K HN -0.016 nan 8.250 nan 0.000 0.488 621 P HA -0.286 nan 4.420 nan 0.000 0.216 621 P C 0.893 178.221 177.300 0.047 0.000 1.157 621 P CA 1.444 64.588 63.100 0.073 0.000 0.880 621 P CB 0.117 31.857 31.700 0.066 0.000 0.791 622 E N -0.496 119.727 120.200 0.038 0.000 2.338 622 E HA -0.081 4.268 4.350 -0.001 0.000 0.197 622 E C 1.677 178.288 176.600 0.018 0.000 1.007 622 E CA 1.127 57.542 56.400 0.025 0.000 0.849 622 E CB -1.050 28.663 29.700 0.022 0.000 0.774 622 E HN 0.138 nan 8.360 nan 0.000 0.506 623 V N 0.980 120.903 119.914 0.016 0.000 2.341 623 V HA 0.111 4.230 4.120 -0.001 0.000 0.240 623 V C 1.858 177.952 176.094 0.001 0.000 1.035 623 V CA 1.418 63.722 62.300 0.006 0.000 1.033 623 V CB -0.870 30.952 31.823 -0.003 0.000 0.678 623 V HN 0.500 nan 8.190 nan 0.000 0.464 624 G N -0.317 108.484 108.800 0.002 0.000 2.143 624 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.248 624 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.248 624 G C 0.702 175.585 174.900 -0.029 0.000 0.991 624 G CA 0.519 45.618 45.100 -0.000 0.000 0.689 624 G HN 0.309 nan 8.290 nan 0.000 0.522 625 V N -0.058 119.816 119.914 -0.065 0.000 2.379 625 V HA 0.333 4.452 4.120 -0.001 0.000 0.245 625 V C 1.997 178.012 176.094 -0.131 0.000 1.044 625 V CA 2.332 64.579 62.300 -0.089 0.000 1.036 625 V CB -0.203 31.560 31.823 -0.101 0.000 0.664 625 V HN 0.927 nan 8.190 nan 0.000 0.453 626 G N -0.221 108.430 108.800 -0.247 0.000 2.568 626 G HA2 0.611 4.571 3.960 -0.001 0.000 0.313 626 G HA3 0.611 4.571 3.960 -0.001 0.000 0.313 626 G C -2.908 171.989 174.900 -0.006 0.000 1.227 626 G CA -1.262 43.658 45.100 -0.299 0.000 0.979 626 G HN 0.105 nan 8.290 nan 0.000 0.486 627 P HA 0.163 nan 4.420 nan 0.000 0.272 627 P C 0.136 177.630 177.300 0.324 0.000 1.230 627 P CA -0.242 62.995 63.100 0.228 0.000 0.788 627 P CB 1.106 32.928 31.700 0.203 0.000 0.949 628 V N 3.055 123.082 119.914 0.189 0.000 2.585 628 V HA -0.059 4.060 4.120 -0.001 0.000 0.296 628 V C 1.753 177.909 176.094 0.103 0.000 1.035 628 V CA 0.681 63.075 62.300 0.157 0.000 1.084 628 V CB -0.144 31.732 31.823 0.090 0.000 0.953 628 V HN 0.441 nan 8.190 nan 0.000 0.483 629 L N 2.746 124.003 121.223 0.057 0.000 2.672 629 L HA 0.293 4.633 4.340 -0.001 0.000 0.236 629 L C 0.859 177.665 176.870 -0.106 0.000 1.092 629 L CA 0.023 54.833 54.840 -0.050 0.000 0.887 629 L CB 0.095 42.060 42.059 -0.156 0.000 1.168 629 L HN 0.614 nan 8.230 nan 0.000 0.502 630 E N 1.495 121.632 120.200 -0.106 0.000 2.366 630 E HA 0.201 4.550 4.350 -0.001 0.000 0.266 630 E C 0.933 177.452 176.600 -0.135 0.000 1.015 630 E CA 0.502 56.794 56.400 -0.181 0.000 0.906 630 E CB 0.420 30.035 29.700 -0.142 0.000 0.979 630 E HN 0.310 nan 8.360 nan 0.000 0.443 631 G N 3.493 112.191 108.800 -0.170 0.000 2.283 631 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.280 631 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.280 631 G C 0.717 175.565 174.900 -0.086 0.000 1.029 631 G CA -0.022 45.004 45.100 -0.124 0.000 0.840 631 G HN 0.436 nan 8.290 nan 0.000 0.505 632 R N -0.088 120.362 120.500 -0.083 0.000 2.362 632 R HA 0.279 4.618 4.340 -0.001 0.000 0.227 632 R C 1.923 178.188 176.300 -0.058 0.000 0.905 632 R CA 0.634 56.700 56.100 -0.057 0.000 1.067 632 R CB -0.158 30.119 30.300 -0.039 0.000 1.078 632 R HN 1.366 nan 8.270 nan 0.000 0.516 633 G N 1.994 110.753 108.800 -0.068 0.000 2.258 633 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.274 633 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.274 633 G C 0.149 175.018 174.900 -0.050 0.000 1.021 633 G CA 0.164 45.228 45.100 -0.060 0.000 0.798 633 G HN 0.258 nan 8.290 nan 0.000 0.507 634 L N 0.596 121.796 121.223 -0.037 0.000 2.462 634 L HA 0.250 4.590 4.340 -0.001 0.000 0.272 634 L C -1.383 175.499 176.870 0.019 0.000 1.166 634 L CA -1.643 53.201 54.840 0.006 0.000 0.880 634 L CB 0.412 42.513 42.059 0.071 0.000 1.142 634 L HN -0.020 nan 8.230 nan 0.000 0.473 635 P HA -0.003 nan 4.420 nan 0.000 0.271 635 P C 0.539 177.874 177.300 0.058 0.000 1.218 635 P CA -0.314 62.804 63.100 0.030 0.000 0.780 635 P CB 0.691 32.404 31.700 0.020 0.000 0.901 636 E N 2.265 122.481 120.200 0.027 0.000 2.085 636 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 636 E C 1.682 178.298 176.600 0.027 0.000 0.994 636 E CA 1.484 57.895 56.400 0.018 0.000 0.801 636 E CB -0.359 29.346 29.700 0.009 0.000 0.743 636 E HN 0.479 nan 8.360 nan 0.000 0.453 637 A N 0.310 123.154 122.820 0.040 0.000 1.940 637 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 637 A C 2.038 179.663 177.584 0.068 0.000 1.176 637 A CA 1.589 53.652 52.037 0.043 0.000 0.631 637 A CB -0.881 18.144 19.000 0.043 0.000 0.814 637 A HN 0.604 nan 8.150 nan 0.000 0.446 638 Y N 0.201 120.473 120.300 -0.046 0.000 2.220 638 Y HA -0.081 4.468 4.550 -0.001 0.000 0.291 638 Y C 1.983 177.846 175.900 -0.062 0.000 1.129 638 Y CA 1.278 59.340 58.100 -0.064 0.000 1.161 638 Y CB -0.286 38.130 38.460 -0.074 0.000 0.997 638 Y HN 0.258 nan 8.280 nan 0.000 0.522 639 I N 0.139 120.650 120.570 -0.098 0.000 2.226 639 I HA -0.345 3.824 4.170 -0.001 0.000 0.245 639 I C 2.300 178.321 176.117 -0.160 0.000 1.100 639 I CA 1.676 62.866 61.300 -0.183 0.000 1.374 639 I CB -0.355 37.596 38.000 -0.081 0.000 1.057 639 I HN 0.172 nan 8.210 nan 0.000 0.413 640 K N 0.208 120.557 120.400 -0.086 0.000 2.057 640 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 640 K C 1.760 178.319 176.600 -0.068 0.000 1.049 640 K CA 1.794 58.050 56.287 -0.052 0.000 0.931 640 K CB -0.231 32.259 32.500 -0.016 0.000 0.714 640 K HN 0.206 nan 8.250 nan 0.000 0.440 641 D N 0.810 121.150 120.400 -0.099 0.000 2.097 641 D HA -0.136 4.503 4.640 -0.001 0.000 0.195 641 D C 1.749 177.958 176.300 -0.152 0.000 0.989 641 D CA 0.904 54.843 54.000 -0.102 0.000 0.827 641 D CB 0.120 40.867 40.800 -0.087 0.000 0.966 641 D HN -0.034 nan 8.370 nan 0.000 0.456 642 I N 0.238 120.625 120.570 -0.303 0.000 2.226 642 I HA -0.175 3.994 4.170 -0.001 0.000 0.245 642 I C 2.443 178.519 176.117 -0.069 0.000 1.100 642 I CA 0.651 61.791 61.300 -0.266 0.000 1.374 642 I CB -1.021 36.701 38.000 -0.463 0.000 1.057 642 I HN 0.026 nan 8.210 nan 0.000 0.413 643 V N 1.006 120.886 119.914 -0.056 0.000 2.343 643 V HA -0.208 3.912 4.120 -0.001 0.000 0.247 643 V C 2.696 178.847 176.094 0.095 0.000 1.051 643 V CA 1.500 63.834 62.300 0.057 0.000 1.036 643 V CB -0.617 31.215 31.823 0.016 0.000 0.654 643 V HN 0.337 nan 8.190 nan 0.000 0.451 644 R N 0.265 120.792 120.500 0.044 0.000 2.090 644 R HA -0.002 4.338 4.340 -0.001 0.000 0.228 644 R C 1.910 178.235 176.300 0.042 0.000 1.110 644 R CA 0.975 57.107 56.100 0.053 0.000 0.973 644 R CB -0.708 29.613 30.300 0.035 0.000 0.869 644 R HN 0.561 nan 8.270 nan 0.000 0.440 645 N N -0.121 118.597 118.700 0.030 0.000 2.409 645 N HA 0.014 4.753 4.740 -0.001 0.000 0.174 645 N C 0.732 176.276 175.510 0.056 0.000 1.037 645 N CA 0.955 54.028 53.050 0.038 0.000 0.898 645 N CB 0.629 39.137 38.487 0.036 0.000 1.010 645 N HN 0.227 nan 8.380 nan 0.000 0.445 646 G N 1.205 110.048 108.800 0.071 0.000 2.781 646 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.683 646 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.683 646 G C -1.293 173.730 174.900 0.205 0.000 1.390 646 G CA -0.569 44.588 45.100 0.095 0.000 0.850 646 G HN 0.212 nan 8.290 nan 0.000 0.557 647 F N 2.343 122.292 119.950 -0.002 0.000 3.051 647 F HA 0.591 5.117 4.527 -0.001 0.000 0.363 647 F C 0.940 176.748 175.800 0.012 0.000 1.257 647 F CA 0.072 58.077 58.000 0.008 0.000 1.126 647 F CB 0.503 39.511 39.000 0.013 0.000 1.476 647 F HN 1.130 nan 8.300 nan 0.000 0.576 648 R N 2.002 122.322 120.500 -0.301 0.000 3.896 648 R HA -0.327 4.012 4.340 -0.001 0.000 0.391 648 R C 1.433 177.622 176.300 -0.185 0.000 0.244 648 R CA 2.005 57.906 56.100 -0.333 0.000 1.261 648 R CB -1.566 28.373 30.300 -0.601 0.000 0.966 648 R HN 0.652 nan 8.270 nan 0.000 0.576 649 A N 1.206 123.917 122.820 -0.182 0.000 2.070 649 A HA -0.010 4.309 4.320 -0.001 0.000 0.220 649 A C 1.289 178.838 177.584 -0.058 0.000 1.159 649 A CA 1.344 53.320 52.037 -0.101 0.000 0.656 649 A CB -0.313 18.634 19.000 -0.089 0.000 0.800 649 A HN 0.388 nan 8.150 nan 0.000 0.453 650 M N 1.766 121.353 119.600 -0.022 0.000 2.185 650 M HA 0.271 4.750 4.480 -0.001 0.000 0.357 650 M C -2.367 173.944 176.300 0.019 0.000 1.260 650 M CA -2.295 53.030 55.300 0.043 0.000 1.124 650 M CB 1.228 33.920 32.600 0.153 0.000 1.600 650 M HN 0.002 nan 8.290 nan 0.000 0.467 651 P HA 0.262 nan 4.420 nan 0.000 0.274 651 P C -1.500 175.706 177.300 -0.156 0.000 1.256 651 P CA -0.410 62.594 63.100 -0.159 0.000 0.795 651 P CB 0.611 32.116 31.700 -0.325 0.000 1.038 652 A N 0.824 123.510 122.820 -0.222 0.000 2.306 652 A HA 0.704 5.024 4.320 -0.001 0.000 0.330 652 A C -1.062 176.330 177.584 -0.321 0.000 1.146 652 A CA -0.473 51.497 52.037 -0.113 0.000 0.827 652 A CB 0.278 19.253 19.000 -0.042 0.000 1.178 652 A HN 0.397 nan 8.150 nan 0.000 0.490 653 F N 1.080 121.003 119.950 -0.045 0.000 2.507 653 F HA 0.472 4.998 4.527 -0.002 0.000 0.328 653 F C -2.218 173.606 175.800 0.040 0.000 1.136 653 F CA -1.809 56.160 58.000 -0.051 0.000 0.930 653 F CB 2.114 41.042 39.000 -0.120 0.000 1.166 653 F HN 0.326 nan 8.300 nan 0.000 0.436 654 P HA 0.158 nan 4.420 nan 0.000 0.272 654 P C 0.231 177.676 177.300 0.242 0.000 1.240 654 P CA -0.059 63.157 63.100 0.194 0.000 0.791 654 P CB 0.898 32.698 31.700 0.168 0.000 0.978 655 A N 1.208 124.131 122.820 0.172 0.000 2.019 655 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 655 A C 2.039 179.733 177.584 0.183 0.000 1.164 655 A CA 2.091 54.226 52.037 0.164 0.000 0.644 655 A CB -1.685 17.380 19.000 0.109 0.000 0.805 655 A HN 0.611 nan 8.150 nan 0.000 0.449 656 S N -2.197 113.607 115.700 0.174 0.000 2.447 656 S HA -0.150 4.319 4.470 -0.001 0.000 0.233 656 S C 1.813 176.527 174.600 0.190 0.000 1.006 656 S CA 1.312 59.595 58.200 0.139 0.000 0.957 656 S CB -0.531 62.731 63.200 0.103 0.000 0.773 656 S HN 0.584 nan 8.310 nan 0.000 0.507 657 Y N 1.686 122.110 120.300 0.205 0.000 2.301 657 Y HA 0.426 4.975 4.550 -0.001 0.000 0.295 657 Y C 0.407 176.560 175.900 0.420 0.000 1.126 657 Y CA 0.096 58.382 58.100 0.311 0.000 1.154 657 Y CB 0.542 39.246 38.460 0.407 0.000 1.075 657 Y HN 0.120 nan 8.280 nan 0.000 0.534 658 V N 3.043 123.294 119.914 0.563 0.000 2.445 658 V HA 0.228 4.347 4.120 -0.001 0.000 0.283 658 V C -1.094 175.158 176.094 0.263 0.000 1.014 658 V CA -1.133 61.420 62.300 0.421 0.000 0.852 658 V CB 0.898 32.779 31.823 0.096 0.000 1.021 658 V HN 0.251 nan 8.190 nan 0.000 0.435 659 D N 1.965 122.519 120.400 0.255 0.000 2.398 659 D HA 0.114 4.753 4.640 -0.001 0.000 0.247 659 D C 0.763 177.133 176.300 0.116 0.000 1.227 659 D CA -0.406 53.689 54.000 0.158 0.000 0.980 659 D CB 0.879 41.755 40.800 0.127 0.000 1.106 659 D HN 0.269 nan 8.370 nan 0.000 0.493 660 D N -0.533 119.916 120.400 0.083 0.000 2.104 660 D HA -0.198 4.442 4.640 -0.001 0.000 0.194 660 D C 1.584 177.917 176.300 0.055 0.000 0.994 660 D CA 1.417 55.452 54.000 0.058 0.000 0.830 660 D CB -0.209 40.619 40.800 0.046 0.000 0.959 660 D HN 0.747 nan 8.370 nan 0.000 0.452 661 E N 0.273 120.511 120.200 0.063 0.000 2.085 661 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 661 E C 1.831 178.473 176.600 0.070 0.000 0.994 661 E CA 1.206 57.642 56.400 0.059 0.000 0.801 661 E CB 0.113 29.848 29.700 0.058 0.000 0.743 661 E HN 0.067 nan 8.360 nan 0.000 0.453 662 S N 0.396 116.159 115.700 0.106 0.000 2.402 662 S HA -0.114 4.355 4.470 -0.001 0.000 0.229 662 S C 1.723 176.341 174.600 0.030 0.000 1.021 662 S CA 0.510 58.777 58.200 0.111 0.000 0.974 662 S CB -0.100 63.239 63.200 0.232 0.000 0.800 662 S HN 0.190 nan 8.310 nan 0.000 0.484 663 L N 1.719 122.955 121.223 0.021 0.000 2.093 663 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 663 L C 2.528 179.396 176.870 -0.003 0.000 1.085 663 L CA 1.671 56.504 54.840 -0.012 0.000 0.755 663 L CB -1.825 40.230 42.059 -0.006 0.000 0.904 663 L HN 0.249 nan 8.230 nan 0.000 0.435 664 T N -1.031 113.532 114.554 0.015 0.000 2.708 664 T HA -0.227 4.122 4.350 -0.001 0.000 0.266 664 T C 1.873 176.584 174.700 0.019 0.000 1.037 664 T CA 1.348 63.458 62.100 0.015 0.000 1.146 664 T CB -0.087 68.794 68.868 0.022 0.000 0.865 664 T HN 0.402 nan 8.240 nan 0.000 0.435 665 Q N -0.013 119.803 119.800 0.027 0.000 2.050 665 Q HA -0.052 4.288 4.340 -0.001 0.000 0.202 665 Q C 2.557 178.584 176.000 0.045 0.000 0.980 665 Q CA 1.136 56.961 55.803 0.036 0.000 0.840 665 Q CB -0.499 28.262 28.738 0.038 0.000 0.898 665 Q HN 0.311 nan 8.270 nan 0.000 0.424 666 V N 0.666 120.591 119.914 0.017 0.000 2.515 666 V HA -0.214 3.905 4.120 -0.001 0.000 0.250 666 V C 2.054 178.156 176.094 0.013 0.000 1.058 666 V CA 1.746 64.062 62.300 0.026 0.000 1.064 666 V CB -0.498 31.304 31.823 -0.035 0.000 0.675 666 V HN 0.411 nan 8.190 nan 0.000 0.461 667 A N -0.469 122.345 122.820 -0.011 0.000 1.877 667 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 667 A C 2.050 179.616 177.584 -0.029 0.000 1.186 667 A CA 2.010 54.030 52.037 -0.028 0.000 0.620 667 A CB -0.537 18.453 19.000 -0.017 0.000 0.822 667 A HN 0.678 nan 8.150 nan 0.000 0.443 668 E N -1.762 118.439 120.200 0.001 0.000 2.072 668 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 668 E C 1.903 178.500 176.600 -0.005 0.000 0.985 668 E CA 1.341 57.740 56.400 -0.001 0.000 0.801 668 E CB -0.325 29.387 29.700 0.021 0.000 0.750 668 E HN 0.771 nan 8.360 nan 0.000 0.452 669 Y N 1.671 121.919 120.300 -0.087 0.000 2.114 669 Y HA -0.218 4.331 4.550 -0.001 0.000 0.284 669 Y C 1.921 177.723 175.900 -0.163 0.000 1.143 669 Y CA 1.451 59.484 58.100 -0.111 0.000 1.135 669 Y CB -0.354 38.036 38.460 -0.117 0.000 0.980 669 Y HN -0.066 nan 8.280 nan 0.000 0.499 670 L N -0.850 120.157 121.223 -0.360 0.000 2.042 670 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 670 L C 2.538 179.203 176.870 -0.342 0.000 1.076 670 L CA 1.681 56.240 54.840 -0.470 0.000 0.749 670 L CB -0.776 41.095 42.059 -0.315 0.000 0.893 670 L HN 0.144 nan 8.230 nan 0.000 0.432 671 S N -0.497 115.074 115.700 -0.216 0.000 2.419 671 S HA -0.143 4.326 4.470 -0.001 0.000 0.233 671 S C 2.122 176.624 174.600 -0.164 0.000 1.016 671 S CA 1.402 59.510 58.200 -0.154 0.000 0.974 671 S CB -0.167 62.976 63.200 -0.095 0.000 0.786 671 S HN 0.630 nan 8.310 nan 0.000 0.492 672 S N 0.677 116.254 115.700 -0.204 0.000 2.489 672 S HA 0.168 4.638 4.470 -0.001 0.000 0.228 672 S C 0.607 175.081 174.600 -0.211 0.000 0.995 672 S CA -0.014 58.081 58.200 -0.174 0.000 0.934 672 S CB -0.442 62.673 63.200 -0.140 0.000 0.771 672 S HN 0.316 nan 8.310 nan 0.000 0.522 673 L N 2.800 123.834 121.223 -0.315 0.000 2.436 673 L HA 0.403 4.742 4.340 -0.001 0.000 0.265 673 L C -2.049 174.719 176.870 -0.171 0.000 1.168 673 L CA -2.257 52.415 54.840 -0.279 0.000 0.815 673 L CB 0.301 42.123 42.059 -0.395 0.000 1.109 673 L HN 0.120 nan 8.230 nan 0.000 0.462 674 P HA 0.155 nan 4.420 nan 0.000 0.278 674 P C -1.075 176.181 177.300 -0.073 0.000 1.238 674 P CA -0.547 62.506 63.100 -0.080 0.000 0.794 674 P CB 1.187 32.854 31.700 -0.055 0.000 0.955 675 A N 4.537 127.323 122.820 -0.057 0.000 2.491 675 A HA 0.388 4.707 4.320 -0.001 0.000 0.261 675 A C -1.553 176.016 177.584 -0.026 0.000 1.101 675 A CA -0.711 51.300 52.037 -0.044 0.000 0.772 675 A CB -1.559 17.420 19.000 -0.035 0.000 1.043 675 A HN 0.449 nan 8.150 nan 0.000 0.501 676 P HA 0.000 nan 4.420 nan 0.000 0.216 676 P CA 0.000 63.100 63.100 0.000 0.000 0.800 676 P CB 0.000 31.710 31.700 0.016 0.000 0.726