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_C 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 0.000 174.573 174.600 -0.045 0.000 0.000 602 S CA 0.000 58.199 58.200 -0.002 0.000 0.000 602 S CB 0.000 63.219 63.200 0.031 0.000 0.000 603 Q N 1.037 120.810 119.800 -0.045 0.000 2.119 603 Q HA -0.029 4.310 4.340 -0.002 0.000 0.201 603 Q C 0.313 176.052 176.000 -0.436 0.000 0.972 603 Q CA 1.838 57.514 55.803 -0.211 0.000 0.847 603 Q CB 0.033 28.699 28.738 -0.121 0.000 0.903 603 Q HN 0.800 nan 8.270 nan 0.000 0.433 604 W N -1.813 119.484 121.300 -0.006 0.000 2.714 604 W HA 0.360 5.018 4.660 -0.004 0.000 0.353 604 W C 1.180 177.687 176.519 -0.021 0.000 0.999 604 W CA 0.199 57.538 57.345 -0.011 0.000 1.629 604 W CB 1.030 30.486 29.460 -0.007 0.000 1.106 604 W HN 0.385 nan 8.180 nan 0.000 0.545 605 G N 0.983 109.857 108.800 0.124 0.000 2.990 605 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.225 605 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.225 605 G C 0.431 175.371 174.900 0.066 0.000 1.304 605 G CA 0.879 46.021 45.100 0.070 0.000 0.816 605 G HN 0.588 nan 8.290 nan 0.000 0.528 606 S N -1.254 114.493 115.700 0.078 0.000 2.596 606 S HA 0.671 5.139 4.470 -0.002 0.000 0.270 606 S C 1.063 175.652 174.600 -0.017 0.000 1.155 606 S CA 0.382 58.590 58.200 0.015 0.000 0.827 606 S CB 1.244 64.421 63.200 -0.039 0.000 1.130 606 S HN 1.660 nan 8.310 nan 0.000 0.467 607 G N 0.837 109.598 108.800 -0.064 0.000 2.422 607 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.218 607 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.218 607 G C 1.101 175.824 174.900 -0.295 0.000 1.146 607 G CA 1.038 46.084 45.100 -0.090 0.000 0.769 607 G HN 0.826 nan 8.290 nan 0.000 0.547 608 K N 0.401 120.411 120.400 -0.649 0.000 2.097 608 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 608 K C 2.268 178.684 176.600 -0.307 0.000 1.049 608 K CA 1.452 57.172 56.287 -0.945 0.000 0.933 608 K CB -0.202 31.710 32.500 -0.980 0.000 0.717 608 K HN 0.293 nan 8.250 nan 0.000 0.442 609 N N 0.632 119.236 118.700 -0.160 0.000 2.188 609 N HA -0.163 4.575 4.740 -0.002 0.000 0.184 609 N C 1.709 177.201 175.510 -0.031 0.000 1.018 609 N CA 0.871 53.908 53.050 -0.021 0.000 0.858 609 N CB -0.133 38.405 38.487 0.084 0.000 0.989 609 N HN 0.193 nan 8.380 nan 0.000 0.426 610 L N -0.262 120.896 121.223 -0.108 0.000 2.046 610 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 610 L C 1.995 178.660 176.870 -0.342 0.000 1.077 610 L CA 1.656 56.224 54.840 -0.454 0.000 0.747 610 L CB -1.239 40.518 42.059 -0.503 0.000 0.896 610 L HN 0.267 nan 8.230 nan 0.000 0.432 611 Y N 0.589 120.719 120.300 -0.282 0.000 2.145 611 Y HA -0.249 4.300 4.550 -0.002 0.000 0.286 611 Y C 2.279 178.066 175.900 -0.188 0.000 1.145 611 Y CA 2.119 60.108 58.100 -0.184 0.000 1.148 611 Y CB -0.434 38.002 38.460 -0.041 0.000 0.981 611 Y HN 0.339 nan 8.280 nan 0.000 0.507 612 D N -0.256 120.030 120.400 -0.190 0.000 2.144 612 D HA -0.134 4.505 4.640 -0.002 0.000 0.200 612 D C 1.855 177.957 176.300 -0.329 0.000 0.978 612 D CA 1.223 55.056 54.000 -0.279 0.000 0.833 612 D CB -0.009 40.721 40.800 -0.116 0.000 0.961 612 D HN 0.295 nan 8.370 nan 0.000 0.470 613 K N 0.042 120.336 120.400 -0.177 0.000 2.314 613 K HA 0.100 4.418 4.320 -0.002 0.000 0.198 613 K C 1.660 178.281 176.600 0.036 0.000 1.045 613 K CA 0.190 56.479 56.287 0.003 0.000 0.988 613 K CB 0.759 33.375 32.500 0.193 0.000 0.783 613 K HN 0.123 nan 8.250 nan 0.000 0.484 614 V N -0.680 119.110 119.914 -0.207 0.000 4.213 614 V HA -0.093 4.026 4.120 -0.002 0.000 0.179 614 V C 2.111 178.107 176.094 -0.164 0.000 1.148 614 V CA 0.324 62.520 62.300 -0.172 0.000 1.346 614 V CB -0.446 31.065 31.823 -0.520 0.000 1.703 614 V HN 0.090 nan 8.190 nan 0.000 0.525 615 C N 2.060 121.210 119.300 -0.249 0.000 2.401 615 C HA -0.112 4.347 4.460 -0.002 0.000 0.276 615 C C 2.832 177.747 174.990 -0.124 0.000 1.233 615 C CA 1.114 60.090 59.018 -0.070 0.000 1.753 615 C CB -1.772 25.996 27.740 0.047 0.000 2.029 615 C HN 0.790 nan 8.230 nan 0.000 0.478 616 G N -0.442 107.988 108.800 -0.616 0.000 2.448 616 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.219 616 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.219 616 G C 1.283 175.947 174.900 -0.392 0.000 1.127 616 G CA 0.735 45.334 45.100 -0.834 0.000 0.766 616 G HN 0.691 nan 8.290 nan 0.000 0.552 617 H N -0.742 118.206 119.070 -0.204 0.000 2.518 617 H HA -0.013 4.542 4.556 -0.001 0.000 0.289 617 H C 2.018 177.287 175.328 -0.097 0.000 1.051 617 H CA 1.112 57.091 56.048 -0.116 0.000 1.280 617 H CB 0.114 29.832 29.762 -0.074 0.000 1.380 617 H HN 0.400 nan 8.280 nan 0.000 0.566 618 C N -1.804 117.487 119.300 -0.016 0.000 2.735 618 C HA 0.103 4.562 4.460 -0.002 0.000 0.444 618 C C 2.353 177.216 174.990 -0.211 0.000 1.331 618 C CA -0.263 58.683 59.018 -0.120 0.000 2.225 618 C CB 0.105 27.734 27.740 -0.186 0.000 2.917 618 C HN 0.590 nan 8.230 nan 0.000 0.567 619 H N 1.116 120.182 119.070 -0.007 0.000 2.544 619 H HA 0.144 4.698 4.556 -0.002 0.000 0.269 619 H C 0.589 175.963 175.328 0.076 0.000 0.970 619 H CA 0.576 56.658 56.048 0.057 0.000 1.219 619 H CB 0.102 29.950 29.762 0.144 0.000 1.421 619 H HN 0.473 nan 8.280 nan 0.000 0.555 620 K N 1.528 121.978 120.400 0.085 0.000 2.485 620 K HA -0.038 4.280 4.320 -0.002 0.000 0.277 620 K C -1.606 175.048 176.600 0.090 0.000 0.990 620 K CA -1.205 55.144 56.287 0.103 0.000 0.994 620 K CB 0.676 33.164 32.500 -0.020 0.000 0.906 620 K HN -0.003 nan 8.250 nan 0.000 0.488 621 P HA -0.289 nan 4.420 nan 0.000 0.216 621 P C 0.920 178.245 177.300 0.043 0.000 1.157 621 P CA 1.441 64.582 63.100 0.069 0.000 0.880 621 P CB 0.110 31.847 31.700 0.062 0.000 0.791 622 E N -0.414 119.808 120.200 0.035 0.000 2.338 622 E HA -0.090 4.259 4.350 -0.002 0.000 0.197 622 E C 1.685 178.295 176.600 0.015 0.000 1.007 622 E CA 1.168 57.582 56.400 0.023 0.000 0.849 622 E CB -1.098 28.614 29.700 0.020 0.000 0.774 622 E HN 0.137 nan 8.360 nan 0.000 0.506 623 V N 1.018 120.939 119.914 0.012 0.000 2.283 623 V HA 0.099 4.217 4.120 -0.002 0.000 0.239 623 V C 1.897 177.989 176.094 -0.003 0.000 1.035 623 V CA 1.503 63.804 62.300 0.002 0.000 1.018 623 V CB -0.948 30.869 31.823 -0.009 0.000 0.658 623 V HN 0.507 nan 8.190 nan 0.000 0.459 624 G N -0.456 108.342 108.800 -0.004 0.000 2.136 624 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.242 624 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.242 624 G C 0.695 175.575 174.900 -0.034 0.000 0.989 624 G CA 0.502 45.598 45.100 -0.006 0.000 0.682 624 G HN 0.304 nan 8.290 nan 0.000 0.522 625 V N -0.001 119.871 119.914 -0.071 0.000 2.379 625 V HA 0.330 4.448 4.120 -0.002 0.000 0.245 625 V C 2.001 178.013 176.094 -0.136 0.000 1.044 625 V CA 2.352 64.596 62.300 -0.092 0.000 1.036 625 V CB -0.229 31.533 31.823 -0.101 0.000 0.664 625 V HN 0.929 nan 8.190 nan 0.000 0.453 626 G N -0.226 108.418 108.800 -0.259 0.000 2.568 626 G HA2 0.610 4.569 3.960 -0.002 0.000 0.313 626 G HA3 0.610 4.569 3.960 -0.002 0.000 0.313 626 G C -2.899 171.985 174.900 -0.026 0.000 1.227 626 G CA -1.260 43.655 45.100 -0.309 0.000 0.979 626 G HN 0.110 nan 8.290 nan 0.000 0.486 627 P HA 0.160 nan 4.420 nan 0.000 0.272 627 P C 0.134 177.631 177.300 0.330 0.000 1.230 627 P CA -0.246 62.990 63.100 0.226 0.000 0.788 627 P CB 1.088 32.910 31.700 0.204 0.000 0.949 628 V N 2.919 122.947 119.914 0.191 0.000 2.585 628 V HA -0.057 4.062 4.120 -0.002 0.000 0.296 628 V C 1.728 177.886 176.094 0.106 0.000 1.035 628 V CA 0.687 63.083 62.300 0.158 0.000 1.084 628 V CB -0.115 31.761 31.823 0.089 0.000 0.953 628 V HN 0.437 nan 8.190 nan 0.000 0.483 629 L N 2.795 124.055 121.223 0.061 0.000 2.672 629 L HA 0.303 4.642 4.340 -0.002 0.000 0.236 629 L C 0.849 177.653 176.870 -0.110 0.000 1.092 629 L CA 0.010 54.820 54.840 -0.050 0.000 0.887 629 L CB 0.116 42.084 42.059 -0.152 0.000 1.168 629 L HN 0.609 nan 8.230 nan 0.000 0.502 630 E N 1.541 121.677 120.200 -0.106 0.000 2.366 630 E HA 0.192 4.540 4.350 -0.002 0.000 0.266 630 E C 0.930 177.447 176.600 -0.139 0.000 1.015 630 E CA 0.503 56.793 56.400 -0.184 0.000 0.906 630 E CB 0.450 30.068 29.700 -0.138 0.000 0.979 630 E HN 0.314 nan 8.360 nan 0.000 0.443 631 G N 3.544 112.238 108.800 -0.176 0.000 2.283 631 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.280 631 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.280 631 G C 0.755 175.601 174.900 -0.089 0.000 1.029 631 G CA 0.001 45.024 45.100 -0.128 0.000 0.840 631 G HN 0.433 nan 8.290 nan 0.000 0.505 632 R N -0.092 120.357 120.500 -0.086 0.000 2.334 632 R HA 0.271 4.609 4.340 -0.002 0.000 0.216 632 R C 1.953 178.216 176.300 -0.061 0.000 0.905 632 R CA 0.697 56.761 56.100 -0.060 0.000 1.064 632 R CB -0.218 30.057 30.300 -0.042 0.000 1.046 632 R HN 1.379 nan 8.270 nan 0.000 0.508 633 G N 1.957 110.716 108.800 -0.070 0.000 2.258 633 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.274 633 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.274 633 G C 0.113 174.981 174.900 -0.052 0.000 1.021 633 G CA 0.157 45.220 45.100 -0.061 0.000 0.798 633 G HN 0.254 nan 8.290 nan 0.000 0.507 634 L N 0.697 121.896 121.223 -0.040 0.000 2.462 634 L HA 0.269 4.607 4.340 -0.002 0.000 0.272 634 L C -1.418 175.462 176.870 0.016 0.000 1.166 634 L CA -1.699 53.142 54.840 0.001 0.000 0.880 634 L CB 0.389 42.485 42.059 0.061 0.000 1.142 634 L HN -0.029 nan 8.230 nan 0.000 0.473 635 P HA -0.009 nan 4.420 nan 0.000 0.269 635 P C 0.549 177.883 177.300 0.057 0.000 1.209 635 P CA -0.277 62.841 63.100 0.030 0.000 0.776 635 P CB 0.686 32.398 31.700 0.021 0.000 0.876 636 E N 2.511 122.727 120.200 0.027 0.000 2.085 636 E HA -0.274 4.075 4.350 -0.002 0.000 0.194 636 E C 1.677 178.295 176.600 0.029 0.000 0.994 636 E CA 1.525 57.937 56.400 0.020 0.000 0.801 636 E CB -0.316 29.390 29.700 0.011 0.000 0.743 636 E HN 0.495 nan 8.360 nan 0.000 0.453 637 A N 0.317 123.162 122.820 0.042 0.000 1.908 637 A HA -0.218 4.100 4.320 -0.002 0.000 0.218 637 A C 2.052 179.678 177.584 0.069 0.000 1.181 637 A CA 1.576 53.641 52.037 0.045 0.000 0.627 637 A CB -0.932 18.095 19.000 0.044 0.000 0.818 637 A HN 0.593 nan 8.150 nan 0.000 0.445 638 Y N 0.372 120.646 120.300 -0.044 0.000 2.200 638 Y HA -0.132 4.417 4.550 -0.002 0.000 0.290 638 Y C 2.006 177.870 175.900 -0.060 0.000 1.137 638 Y CA 1.444 59.507 58.100 -0.062 0.000 1.163 638 Y CB -0.305 38.111 38.460 -0.073 0.000 0.988 638 Y HN 0.268 nan 8.280 nan 0.000 0.518 639 I N 0.111 120.634 120.570 -0.079 0.000 2.179 639 I HA -0.352 3.817 4.170 -0.002 0.000 0.242 639 I C 2.342 178.373 176.117 -0.143 0.000 1.088 639 I CA 1.698 62.903 61.300 -0.160 0.000 1.357 639 I CB -0.393 37.567 38.000 -0.067 0.000 1.051 639 I HN 0.163 nan 8.210 nan 0.000 0.409 640 K N 0.363 120.718 120.400 -0.075 0.000 2.057 640 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 640 K C 1.759 178.323 176.600 -0.061 0.000 1.049 640 K CA 1.538 57.799 56.287 -0.044 0.000 0.931 640 K CB -0.201 32.293 32.500 -0.010 0.000 0.714 640 K HN 0.247 nan 8.250 nan 0.000 0.440 641 D N 0.897 121.240 120.400 -0.095 0.000 2.097 641 D HA -0.131 4.507 4.640 -0.002 0.000 0.195 641 D C 1.873 178.082 176.300 -0.152 0.000 0.989 641 D CA 0.888 54.826 54.000 -0.104 0.000 0.827 641 D CB -0.049 40.690 40.800 -0.102 0.000 0.966 641 D HN 0.043 nan 8.370 nan 0.000 0.456 642 I N 0.603 120.996 120.570 -0.296 0.000 2.226 642 I HA -0.176 3.992 4.170 -0.002 0.000 0.245 642 I C 2.443 178.525 176.117 -0.059 0.000 1.100 642 I CA 0.678 61.822 61.300 -0.260 0.000 1.374 642 I CB -0.874 36.860 38.000 -0.442 0.000 1.057 642 I HN -0.071 nan 8.210 nan 0.000 0.413 643 V N 0.888 120.778 119.914 -0.040 0.000 2.358 643 V HA -0.180 3.938 4.120 -0.002 0.000 0.246 643 V C 2.670 178.828 176.094 0.106 0.000 1.047 643 V CA 1.411 63.757 62.300 0.076 0.000 1.035 643 V CB -0.603 31.243 31.823 0.039 0.000 0.658 643 V HN 0.329 nan 8.190 nan 0.000 0.452 644 R N 0.394 120.925 120.500 0.052 0.000 2.090 644 R HA 0.002 4.341 4.340 -0.002 0.000 0.228 644 R C 1.907 178.232 176.300 0.042 0.000 1.110 644 R CA 0.989 57.123 56.100 0.056 0.000 0.973 644 R CB -0.722 29.600 30.300 0.038 0.000 0.869 644 R HN 0.559 nan 8.270 nan 0.000 0.440 645 N N -0.103 118.614 118.700 0.029 0.000 2.409 645 N HA 0.014 4.752 4.740 -0.002 0.000 0.174 645 N C 0.752 176.294 175.510 0.053 0.000 1.037 645 N CA 0.963 54.034 53.050 0.035 0.000 0.898 645 N CB 0.608 39.115 38.487 0.032 0.000 1.010 645 N HN 0.230 nan 8.380 nan 0.000 0.445 646 G N 1.199 110.041 108.800 0.071 0.000 2.781 646 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.683 646 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.683 646 G C -1.326 173.696 174.900 0.204 0.000 1.390 646 G CA -0.573 44.584 45.100 0.094 0.000 0.850 646 G HN 0.210 nan 8.290 nan 0.000 0.557 647 F N 2.225 122.173 119.950 -0.003 0.000 3.152 647 F HA 0.589 5.115 4.527 -0.002 0.000 0.367 647 F C 0.919 176.726 175.800 0.012 0.000 1.272 647 F CA 0.093 58.096 58.000 0.005 0.000 1.172 647 F CB 0.472 39.476 39.000 0.007 0.000 1.552 647 F HN 1.135 nan 8.300 nan 0.000 0.616 648 R N 2.035 122.332 120.500 -0.339 0.000 3.896 648 R HA -0.328 4.010 4.340 -0.002 0.000 0.391 648 R C 1.422 177.596 176.300 -0.210 0.000 0.244 648 R CA 2.106 57.985 56.100 -0.368 0.000 1.261 648 R CB -1.551 28.352 30.300 -0.662 0.000 0.966 648 R HN 0.673 nan 8.270 nan 0.000 0.576 649 A N 1.172 123.867 122.820 -0.208 0.000 2.070 649 A HA -0.001 4.317 4.320 -0.002 0.000 0.220 649 A C 1.294 178.839 177.584 -0.066 0.000 1.159 649 A CA 1.284 53.253 52.037 -0.114 0.000 0.656 649 A CB -0.288 18.652 19.000 -0.099 0.000 0.800 649 A HN 0.392 nan 8.150 nan 0.000 0.453 650 M N 1.817 121.398 119.600 -0.033 0.000 2.162 650 M HA 0.274 4.752 4.480 -0.002 0.000 0.356 650 M C -2.385 173.929 176.300 0.023 0.000 1.303 650 M CA -2.304 53.022 55.300 0.044 0.000 1.116 650 M CB 1.226 33.921 32.600 0.158 0.000 1.632 650 M HN -0.002 nan 8.290 nan 0.000 0.469 651 P HA 0.264 nan 4.420 nan 0.000 0.274 651 P C -1.467 175.740 177.300 -0.155 0.000 1.246 651 P CA -0.408 62.602 63.100 -0.150 0.000 0.795 651 P CB 0.621 32.142 31.700 -0.298 0.000 1.006 652 A N 0.956 123.636 122.820 -0.232 0.000 2.282 652 A HA 0.702 5.021 4.320 -0.002 0.000 0.319 652 A C -1.025 176.329 177.584 -0.384 0.000 1.121 652 A CA -0.441 51.517 52.037 -0.133 0.000 0.836 652 A CB 0.218 19.183 19.000 -0.059 0.000 1.146 652 A HN 0.406 nan 8.150 nan 0.000 0.494 653 F N 0.815 120.742 119.950 -0.038 0.000 2.507 653 F HA 0.468 4.995 4.527 -0.001 0.000 0.328 653 F C -2.255 173.571 175.800 0.044 0.000 1.136 653 F CA -1.778 56.197 58.000 -0.042 0.000 0.930 653 F CB 2.152 41.097 39.000 -0.090 0.000 1.166 653 F HN 0.320 nan 8.300 nan 0.000 0.436 654 P HA 0.172 nan 4.420 nan 0.000 0.272 654 P C 0.220 177.665 177.300 0.243 0.000 1.240 654 P CA -0.057 63.155 63.100 0.187 0.000 0.791 654 P CB 0.940 32.736 31.700 0.160 0.000 0.978 655 A N 1.293 124.218 122.820 0.174 0.000 2.019 655 A HA -0.171 4.147 4.320 -0.002 0.000 0.219 655 A C 2.038 179.732 177.584 0.183 0.000 1.164 655 A CA 2.099 54.236 52.037 0.166 0.000 0.644 655 A CB -1.671 17.395 19.000 0.110 0.000 0.805 655 A HN 0.610 nan 8.150 nan 0.000 0.449 656 S N -2.262 113.542 115.700 0.173 0.000 2.447 656 S HA -0.145 4.323 4.470 -0.002 0.000 0.233 656 S C 1.792 176.503 174.600 0.185 0.000 1.006 656 S CA 1.308 59.590 58.200 0.136 0.000 0.957 656 S CB -0.522 62.739 63.200 0.102 0.000 0.773 656 S HN 0.588 nan 8.310 nan 0.000 0.507 657 Y N 1.568 121.992 120.300 0.206 0.000 2.353 657 Y HA 0.438 4.986 4.550 -0.004 0.000 0.294 657 Y C 0.352 176.512 175.900 0.434 0.000 1.135 657 Y CA 0.082 58.371 58.100 0.314 0.000 1.176 657 Y CB 0.633 39.341 38.460 0.414 0.000 1.124 657 Y HN 0.123 nan 8.280 nan 0.000 0.537 658 V N 2.963 123.227 119.914 0.582 0.000 2.445 658 V HA 0.227 4.345 4.120 -0.002 0.000 0.283 658 V C -1.146 175.118 176.094 0.283 0.000 1.014 658 V CA -1.143 61.432 62.300 0.459 0.000 0.852 658 V CB 0.960 32.876 31.823 0.155 0.000 1.021 658 V HN 0.245 nan 8.190 nan 0.000 0.435 659 D N 1.982 122.542 120.400 0.266 0.000 2.377 659 D HA 0.124 4.763 4.640 -0.002 0.000 0.245 659 D C 0.766 177.140 176.300 0.124 0.000 1.196 659 D CA -0.424 53.675 54.000 0.165 0.000 0.962 659 D CB 0.882 41.760 40.800 0.129 0.000 1.127 659 D HN 0.277 nan 8.370 nan 0.000 0.471 660 D N -0.461 119.993 120.400 0.088 0.000 2.123 660 D HA -0.200 4.438 4.640 -0.002 0.000 0.196 660 D C 1.559 177.895 176.300 0.060 0.000 0.992 660 D CA 1.350 55.388 54.000 0.064 0.000 0.833 660 D CB -0.187 40.643 40.800 0.050 0.000 0.954 660 D HN 0.751 nan 8.370 nan 0.000 0.455 661 E N 0.336 120.576 120.200 0.068 0.000 2.085 661 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 661 E C 1.858 178.503 176.600 0.075 0.000 0.994 661 E CA 1.181 57.619 56.400 0.063 0.000 0.801 661 E CB 0.116 29.853 29.700 0.061 0.000 0.743 661 E HN 0.051 nan 8.360 nan 0.000 0.453 662 S N 0.392 116.160 115.700 0.113 0.000 2.402 662 S HA -0.116 4.353 4.470 -0.002 0.000 0.229 662 S C 1.714 176.338 174.600 0.041 0.000 1.021 662 S CA 0.534 58.807 58.200 0.122 0.000 0.974 662 S CB -0.095 63.261 63.200 0.260 0.000 0.800 662 S HN 0.193 nan 8.310 nan 0.000 0.484 663 L N 1.632 122.875 121.223 0.032 0.000 2.109 663 L HA -0.013 4.326 4.340 -0.002 0.000 0.207 663 L C 2.509 179.382 176.870 0.005 0.000 1.086 663 L CA 1.640 56.479 54.840 -0.002 0.000 0.760 663 L CB -1.823 40.238 42.059 0.004 0.000 0.910 663 L HN 0.248 nan 8.230 nan 0.000 0.437 664 T N -0.988 113.578 114.554 0.021 0.000 2.708 664 T HA -0.227 4.121 4.350 -0.002 0.000 0.266 664 T C 1.871 176.585 174.700 0.023 0.000 1.037 664 T CA 1.364 63.476 62.100 0.020 0.000 1.146 664 T CB -0.093 68.791 68.868 0.026 0.000 0.865 664 T HN 0.399 nan 8.240 nan 0.000 0.435 665 Q N 0.001 119.820 119.800 0.031 0.000 2.084 665 Q HA -0.042 4.296 4.340 -0.002 0.000 0.202 665 Q C 2.549 178.578 176.000 0.048 0.000 0.978 665 Q CA 1.070 56.896 55.803 0.039 0.000 0.844 665 Q CB -0.468 28.294 28.738 0.041 0.000 0.898 665 Q HN 0.302 nan 8.270 nan 0.000 0.426 666 V N 0.665 120.593 119.914 0.024 0.000 2.515 666 V HA -0.218 3.900 4.120 -0.002 0.000 0.250 666 V C 2.060 178.165 176.094 0.019 0.000 1.058 666 V CA 1.728 64.049 62.300 0.035 0.000 1.064 666 V CB -0.501 31.309 31.823 -0.022 0.000 0.675 666 V HN 0.413 nan 8.190 nan 0.000 0.461 667 A N -0.512 122.305 122.820 -0.006 0.000 1.877 667 A HA -0.259 4.060 4.320 -0.002 0.000 0.216 667 A C 2.056 179.623 177.584 -0.027 0.000 1.186 667 A CA 2.054 54.077 52.037 -0.024 0.000 0.620 667 A CB -0.562 18.431 19.000 -0.013 0.000 0.822 667 A HN 0.670 nan 8.150 nan 0.000 0.443 668 E N -1.767 118.435 120.200 0.003 0.000 2.072 668 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 668 E C 1.911 178.511 176.600 0.000 0.000 0.985 668 E CA 1.397 57.798 56.400 0.002 0.000 0.801 668 E CB -0.326 29.388 29.700 0.024 0.000 0.750 668 E HN 0.768 nan 8.360 nan 0.000 0.452 669 Y N 1.593 121.841 120.300 -0.086 0.000 2.114 669 Y HA -0.217 4.331 4.550 -0.003 0.000 0.284 669 Y C 1.906 177.708 175.900 -0.163 0.000 1.143 669 Y CA 1.465 59.498 58.100 -0.111 0.000 1.135 669 Y CB -0.353 38.037 38.460 -0.117 0.000 0.980 669 Y HN -0.062 nan 8.280 nan 0.000 0.499 670 L N -0.832 120.176 121.223 -0.357 0.000 2.079 670 L HA -0.246 4.092 4.340 -0.002 0.000 0.210 670 L C 2.488 179.150 176.870 -0.346 0.000 1.081 670 L CA 1.637 56.190 54.840 -0.479 0.000 0.752 670 L CB -0.757 41.107 42.059 -0.325 0.000 0.896 670 L HN 0.136 nan 8.230 nan 0.000 0.433 671 S N -0.503 115.066 115.700 -0.218 0.000 2.423 671 S HA -0.131 4.337 4.470 -0.002 0.000 0.231 671 S C 2.124 176.626 174.600 -0.164 0.000 1.014 671 S CA 1.339 59.445 58.200 -0.155 0.000 0.965 671 S CB -0.157 62.986 63.200 -0.096 0.000 0.785 671 S HN 0.624 nan 8.310 nan 0.000 0.495 672 S N 0.733 116.312 115.700 -0.202 0.000 2.489 672 S HA 0.175 4.644 4.470 -0.002 0.000 0.228 672 S C 0.585 175.061 174.600 -0.207 0.000 0.995 672 S CA -0.053 58.045 58.200 -0.169 0.000 0.934 672 S CB -0.438 62.685 63.200 -0.128 0.000 0.771 672 S HN 0.313 nan 8.310 nan 0.000 0.522 673 L N 2.677 123.713 121.223 -0.311 0.000 2.439 673 L HA 0.425 4.764 4.340 -0.002 0.000 0.261 673 L C -2.057 174.711 176.870 -0.170 0.000 1.153 673 L CA -2.341 52.334 54.840 -0.275 0.000 0.808 673 L CB 0.303 42.127 42.059 -0.391 0.000 1.126 673 L HN 0.110 nan 8.230 nan 0.000 0.460 674 P HA 0.156 nan 4.420 nan 0.000 0.278 674 P C -1.079 176.176 177.300 -0.075 0.000 1.238 674 P CA -0.538 62.514 63.100 -0.080 0.000 0.794 674 P CB 1.156 32.823 31.700 -0.055 0.000 0.955 675 A N 4.393 127.178 122.820 -0.059 0.000 2.451 675 A HA 0.397 4.716 4.320 -0.002 0.000 0.266 675 A C -1.560 176.007 177.584 -0.028 0.000 1.119 675 A CA -0.742 51.268 52.037 -0.046 0.000 0.786 675 A CB -1.550 17.428 19.000 -0.037 0.000 1.061 675 A HN 0.448 nan 8.150 nan 0.000 0.503 676 P HA 0.000 nan 4.420 nan 0.000 0.216 676 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 676 P CB 0.000 31.708 31.700 0.014 0.000 0.726