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 1dii_1_C DATA FIRST_RESID 602 DATA SEQUENCE SQWGSGKNLY DKVCGHCHKP EVGVGPVLEG RGLPEAYIKD IVRNGFRAMP DATA SEQUENCE AFPASYVDDE SLTQVAEYLS SLP 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 0.000 174.590 174.600 -0.016 0.000 0.000 602 S CA 0.000 58.209 58.200 0.015 0.000 0.000 602 S CB 0.000 63.222 63.200 0.037 0.000 0.000 603 Q N 2.356 122.145 119.800 -0.018 0.000 2.096 603 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 603 Q C 0.294 176.076 176.000 -0.364 0.000 0.982 603 Q CA 2.191 57.898 55.803 -0.160 0.000 0.850 603 Q CB 0.007 28.698 28.738 -0.078 0.000 0.901 603 Q HN 0.852 nan 8.270 nan 0.000 0.422 604 W N -1.605 119.690 121.300 -0.009 0.000 3.008 604 W HA 0.353 5.013 4.660 -0.000 0.000 0.355 604 W C 1.236 177.741 176.519 -0.023 0.000 1.095 604 W CA 0.306 57.642 57.345 -0.014 0.000 1.738 604 W CB 0.764 30.216 29.460 -0.012 0.000 1.091 604 W HN 0.438 nan 8.180 nan 0.000 0.574 605 G N 0.779 109.645 108.800 0.109 0.000 5.155 605 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.239 605 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.239 605 G C 0.557 175.495 174.900 0.063 0.000 1.409 605 G CA 0.738 45.875 45.100 0.061 0.000 0.927 605 G HN 0.484 nan 8.290 nan 0.000 0.710 606 S N -0.029 115.710 115.700 0.066 0.000 2.671 606 S HA 0.708 5.178 4.470 -0.000 0.000 0.299 606 S C 1.250 175.849 174.600 -0.002 0.000 1.116 606 S CA 0.377 58.587 58.200 0.017 0.000 0.912 606 S CB 1.528 64.710 63.200 -0.029 0.000 1.130 606 S HN 1.697 nan 8.310 nan 0.000 0.501 607 G N 0.413 109.179 108.800 -0.057 0.000 2.421 607 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 607 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 607 G C 1.152 175.873 174.900 -0.297 0.000 1.143 607 G CA 0.628 45.675 45.100 -0.089 0.000 0.784 607 G HN 0.769 nan 8.290 nan 0.000 0.541 608 K N 0.433 120.473 120.400 -0.600 0.000 2.148 608 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 608 K C 2.211 178.616 176.600 -0.324 0.000 1.050 608 K CA 1.340 57.062 56.287 -0.941 0.000 0.942 608 K CB -0.159 31.852 32.500 -0.816 0.000 0.724 608 K HN 0.268 nan 8.250 nan 0.000 0.446 609 N N 0.771 119.378 118.700 -0.155 0.000 2.135 609 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 609 N C 1.702 177.216 175.510 0.007 0.000 1.027 609 N CA 0.879 53.925 53.050 -0.006 0.000 0.849 609 N CB -0.178 38.365 38.487 0.093 0.000 1.002 609 N HN 0.151 nan 8.380 nan 0.000 0.425 610 L N -0.191 120.994 121.223 -0.063 0.000 2.083 610 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 610 L C 1.927 178.610 176.870 -0.312 0.000 1.083 610 L CA 1.628 56.235 54.840 -0.389 0.000 0.752 610 L CB -1.131 40.637 42.059 -0.485 0.000 0.899 610 L HN 0.292 nan 8.230 nan 0.000 0.433 611 Y N 0.275 120.417 120.300 -0.265 0.000 2.163 611 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 611 Y C 2.301 178.099 175.900 -0.169 0.000 1.136 611 Y CA 2.022 60.014 58.100 -0.179 0.000 1.147 611 Y CB -0.286 38.136 38.460 -0.064 0.000 0.987 611 Y HN 0.295 nan 8.280 nan 0.000 0.509 612 D N -0.313 119.976 120.400 -0.185 0.000 2.178 612 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 612 D C 1.849 177.981 176.300 -0.280 0.000 0.974 612 D CA 1.073 54.928 54.000 -0.242 0.000 0.841 612 D CB 0.102 40.847 40.800 -0.092 0.000 0.953 612 D HN 0.302 nan 8.370 nan 0.000 0.478 613 K N 0.071 120.389 120.400 -0.137 0.000 2.211 613 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 613 K C 1.940 178.583 176.600 0.072 0.000 1.052 613 K CA 0.276 56.589 56.287 0.044 0.000 0.973 613 K CB 0.186 32.834 32.500 0.246 0.000 0.766 613 K HN 0.105 nan 8.250 nan 0.000 0.466 614 V N -0.120 119.684 119.914 -0.185 0.000 3.430 614 V HA -0.092 4.028 4.120 -0.000 0.000 0.211 614 V C 2.291 178.281 176.094 -0.174 0.000 1.173 614 V CA 0.548 62.742 62.300 -0.177 0.000 1.310 614 V CB -0.527 30.973 31.823 -0.538 0.000 1.361 614 V HN 0.113 nan 8.190 nan 0.000 0.512 615 C N 1.949 121.070 119.300 -0.298 0.000 2.398 615 C HA -0.112 4.348 4.460 -0.000 0.000 0.276 615 C C 2.872 177.717 174.990 -0.242 0.000 1.222 615 C CA 1.013 59.934 59.018 -0.162 0.000 1.746 615 C CB -1.798 25.905 27.740 -0.062 0.000 2.039 615 C HN 0.756 nan 8.230 nan 0.000 0.470 616 G N -0.574 107.775 108.800 -0.752 0.000 2.479 616 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 616 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 616 G C 1.088 175.753 174.900 -0.391 0.000 1.115 616 G CA 1.015 45.606 45.100 -0.848 0.000 0.757 616 G HN 0.763 nan 8.290 nan 0.000 0.560 617 H N -1.578 117.370 119.070 -0.204 0.000 2.489 617 H HA 0.006 4.562 4.556 -0.000 0.000 0.293 617 H C 2.084 177.354 175.328 -0.097 0.000 1.066 617 H CA 1.169 57.150 56.048 -0.112 0.000 1.305 617 H CB 0.191 29.908 29.762 -0.075 0.000 1.386 617 H HN 0.437 nan 8.280 nan 0.000 0.551 618 C N -2.003 117.283 119.300 -0.024 0.000 2.735 618 C HA 0.089 4.549 4.460 -0.000 0.000 0.444 618 C C 2.159 177.015 174.990 -0.223 0.000 1.331 618 C CA -0.216 58.721 59.018 -0.135 0.000 2.225 618 C CB 0.064 27.676 27.740 -0.213 0.000 2.917 618 C HN 0.654 nan 8.230 nan 0.000 0.567 619 H N 1.126 120.189 119.070 -0.011 0.000 2.497 619 H HA 0.122 4.678 4.556 -0.000 0.000 0.282 619 H C 0.689 176.063 175.328 0.076 0.000 1.003 619 H CA 0.652 56.727 56.048 0.046 0.000 1.307 619 H CB -0.008 29.821 29.762 0.112 0.000 1.437 619 H HN 0.450 nan 8.280 nan 0.000 0.544 620 K N 2.731 123.196 120.400 0.109 0.000 2.484 620 K HA -0.042 4.278 4.320 -0.000 0.000 0.280 620 K C -1.359 175.301 176.600 0.100 0.000 1.013 620 K CA -1.094 55.268 56.287 0.125 0.000 1.029 620 K CB 0.812 33.323 32.500 0.019 0.000 0.902 620 K HN 0.121 nan 8.250 nan 0.000 0.481 621 P HA -0.290 nan 4.420 nan 0.000 0.218 621 P C 0.743 178.073 177.300 0.050 0.000 1.150 621 P CA 1.598 64.743 63.100 0.075 0.000 0.841 621 P CB 0.159 31.899 31.700 0.066 0.000 0.784 622 E N 0.004 120.230 120.200 0.043 0.000 2.208 622 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 622 E C 1.874 178.488 176.600 0.023 0.000 0.988 622 E CA 0.996 57.414 56.400 0.030 0.000 0.828 622 E CB -1.110 28.607 29.700 0.028 0.000 0.763 622 E HN 0.144 nan 8.360 nan 0.000 0.478 623 V N 1.110 121.036 119.914 0.021 0.000 2.284 623 V HA 0.099 4.219 4.120 -0.000 0.000 0.236 623 V C 1.893 177.990 176.094 0.005 0.000 1.044 623 V CA 1.527 63.834 62.300 0.011 0.000 1.019 623 V CB -1.122 30.703 31.823 0.002 0.000 0.657 623 V HN 0.527 nan 8.190 nan 0.000 0.465 624 G N -0.608 108.194 108.800 0.003 0.000 2.132 624 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.228 624 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.228 624 G C 0.522 175.408 174.900 -0.023 0.000 1.000 624 G CA 0.356 45.458 45.100 0.002 0.000 0.693 624 G HN 0.317 nan 8.290 nan 0.000 0.515 625 V N -0.200 119.676 119.914 -0.063 0.000 2.535 625 V HA 0.380 4.500 4.120 -0.000 0.000 0.246 625 V C 1.926 177.951 176.094 -0.115 0.000 1.045 625 V CA 2.153 64.403 62.300 -0.082 0.000 1.058 625 V CB -0.039 31.726 31.823 -0.096 0.000 0.689 625 V HN 0.943 nan 8.190 nan 0.000 0.461 626 G N 0.056 108.726 108.800 -0.217 0.000 2.511 626 G HA2 0.622 4.582 3.960 -0.000 0.000 0.318 626 G HA3 0.622 4.582 3.960 -0.000 0.000 0.318 626 G C -2.923 172.014 174.900 0.062 0.000 1.210 626 G CA -1.283 43.688 45.100 -0.216 0.000 0.969 626 G HN 0.078 nan 8.290 nan 0.000 0.484 627 P HA 0.178 nan 4.420 nan 0.000 0.272 627 P C 0.104 177.586 177.300 0.303 0.000 1.240 627 P CA -0.265 62.968 63.100 0.223 0.000 0.791 627 P CB 1.073 32.887 31.700 0.190 0.000 0.978 628 V N 2.610 122.630 119.914 0.177 0.000 2.585 628 V HA -0.038 4.082 4.120 -0.000 0.000 0.296 628 V C 1.743 177.886 176.094 0.082 0.000 1.035 628 V CA 0.586 62.972 62.300 0.143 0.000 1.084 628 V CB -0.074 31.799 31.823 0.083 0.000 0.953 628 V HN 0.444 nan 8.190 nan 0.000 0.483 629 L N 2.558 123.805 121.223 0.040 0.000 2.672 629 L HA 0.281 4.620 4.340 -0.000 0.000 0.236 629 L C 0.906 177.711 176.870 -0.108 0.000 1.092 629 L CA 0.063 54.870 54.840 -0.055 0.000 0.887 629 L CB 0.167 42.144 42.059 -0.136 0.000 1.168 629 L HN 0.628 nan 8.230 nan 0.000 0.502 630 E N 1.711 121.845 120.200 -0.110 0.000 2.383 630 E HA 0.161 4.511 4.350 -0.000 0.000 0.257 630 E C 0.861 177.377 176.600 -0.141 0.000 1.079 630 E CA 0.493 56.782 56.400 -0.185 0.000 0.934 630 E CB 0.279 29.893 29.700 -0.142 0.000 0.978 630 E HN 0.336 nan 8.360 nan 0.000 0.462 631 G N 3.790 112.486 108.800 -0.173 0.000 2.273 631 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.280 631 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.280 631 G C 0.678 175.526 174.900 -0.087 0.000 1.047 631 G CA 0.270 45.293 45.100 -0.129 0.000 0.869 631 G HN 0.607 nan 8.290 nan 0.000 0.502 632 R N -0.411 120.041 120.500 -0.080 0.000 2.365 632 R HA 0.344 4.684 4.340 -0.000 0.000 0.223 632 R C 1.978 178.245 176.300 -0.054 0.000 0.899 632 R CA 0.542 56.609 56.100 -0.055 0.000 1.059 632 R CB 0.279 30.556 30.300 -0.038 0.000 1.086 632 R HN 1.291 nan 8.270 nan 0.000 0.522 633 G N 1.977 110.739 108.800 -0.063 0.000 2.198 633 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 633 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 633 G C -0.173 174.702 174.900 -0.042 0.000 1.025 633 G CA -0.075 44.992 45.100 -0.055 0.000 0.769 633 G HN 0.095 nan 8.290 nan 0.000 0.507 634 L N 0.872 122.079 121.223 -0.027 0.000 2.462 634 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 634 L C -1.263 175.625 176.870 0.029 0.000 1.166 634 L CA -1.346 53.501 54.840 0.011 0.000 0.880 634 L CB 0.131 42.242 42.059 0.088 0.000 1.142 634 L HN -0.047 nan 8.230 nan 0.000 0.473 635 P HA -0.043 nan 4.420 nan 0.000 0.267 635 P C 0.636 177.977 177.300 0.067 0.000 1.200 635 P CA -0.148 62.975 63.100 0.039 0.000 0.772 635 P CB 0.582 32.303 31.700 0.035 0.000 0.855 636 E N 2.411 122.632 120.200 0.034 0.000 2.077 636 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 636 E C 1.642 178.260 176.600 0.030 0.000 0.989 636 E CA 1.363 57.776 56.400 0.023 0.000 0.800 636 E CB -0.294 29.414 29.700 0.013 0.000 0.746 636 E HN 0.493 nan 8.360 nan 0.000 0.452 637 A N 0.103 122.950 122.820 0.045 0.000 2.019 637 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 637 A C 1.932 179.561 177.584 0.075 0.000 1.164 637 A CA 1.329 53.395 52.037 0.048 0.000 0.644 637 A CB -0.673 18.354 19.000 0.046 0.000 0.805 637 A HN 0.578 nan 8.150 nan 0.000 0.449 638 Y N 0.192 120.469 120.300 -0.039 0.000 2.206 638 Y HA 0.004 4.554 4.550 -0.000 0.000 0.292 638 Y C 1.927 177.796 175.900 -0.052 0.000 1.123 638 Y CA 1.122 59.189 58.100 -0.055 0.000 1.142 638 Y CB -0.257 38.162 38.460 -0.069 0.000 1.006 638 Y HN 0.225 nan 8.280 nan 0.000 0.518 639 I N 0.286 120.781 120.570 -0.125 0.000 2.335 639 I HA -0.330 3.840 4.170 -0.000 0.000 0.251 639 I C 2.156 178.180 176.117 -0.155 0.000 1.129 639 I CA 1.545 62.732 61.300 -0.188 0.000 1.402 639 I CB -0.349 37.606 38.000 -0.076 0.000 1.069 639 I HN 0.240 nan 8.210 nan 0.000 0.424 640 K N 0.499 120.843 120.400 -0.092 0.000 2.103 640 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 640 K C 1.503 178.064 176.600 -0.064 0.000 1.052 640 K CA 1.499 57.755 56.287 -0.052 0.000 0.945 640 K CB -0.099 32.393 32.500 -0.014 0.000 0.722 640 K HN 0.259 nan 8.250 nan 0.000 0.443 641 D N 0.560 120.898 120.400 -0.102 0.000 2.183 641 D HA -0.072 4.568 4.640 -0.000 0.000 0.203 641 D C 1.697 177.917 176.300 -0.132 0.000 0.969 641 D CA 0.631 54.576 54.000 -0.091 0.000 0.842 641 D CB 0.195 40.960 40.800 -0.058 0.000 0.957 641 D HN 0.002 nan 8.370 nan 0.000 0.484 642 I N 0.380 120.788 120.570 -0.271 0.000 2.252 642 I HA -0.144 4.025 4.170 -0.000 0.000 0.245 642 I C 2.247 178.335 176.117 -0.048 0.000 1.102 642 I CA 0.802 61.967 61.300 -0.225 0.000 1.385 642 I CB -0.872 36.877 38.000 -0.419 0.000 1.064 642 I HN -0.013 nan 8.210 nan 0.000 0.414 643 V N 1.020 120.912 119.914 -0.036 0.000 2.358 643 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 643 V C 2.628 178.782 176.094 0.099 0.000 1.047 643 V CA 1.416 63.763 62.300 0.078 0.000 1.035 643 V CB -0.585 31.264 31.823 0.043 0.000 0.658 643 V HN 0.331 nan 8.190 nan 0.000 0.452 644 R N 0.202 120.730 120.500 0.047 0.000 2.153 644 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 644 R C 1.718 178.039 176.300 0.036 0.000 1.072 644 R CA 1.070 57.200 56.100 0.050 0.000 0.990 644 R CB -0.601 29.721 30.300 0.037 0.000 0.889 644 R HN 0.571 nan 8.270 nan 0.000 0.452 645 N N -0.854 117.863 118.700 0.028 0.000 2.454 645 N HA 0.112 4.852 4.740 -0.000 0.000 0.177 645 N C 0.292 175.831 175.510 0.047 0.000 1.049 645 N CA 0.789 53.860 53.050 0.036 0.000 0.887 645 N CB 0.667 39.180 38.487 0.044 0.000 1.095 645 N HN 0.256 nan 8.380 nan 0.000 0.446 646 G N 0.411 109.248 108.800 0.062 0.000 2.730 646 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 646 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 646 G C -1.344 173.672 174.900 0.193 0.000 1.343 646 G CA -0.708 44.440 45.100 0.080 0.000 0.826 646 G HN 0.173 nan 8.290 nan 0.000 0.582 647 F N 3.256 123.201 119.950 -0.009 0.000 2.828 647 F HA 0.602 5.129 4.527 -0.000 0.000 0.355 647 F C 1.144 176.950 175.800 0.010 0.000 1.200 647 F CA -0.023 57.980 58.000 0.005 0.000 1.062 647 F CB 0.582 39.590 39.000 0.014 0.000 1.351 647 F HN 1.072 nan 8.300 nan 0.000 0.504 648 R N 2.147 122.411 120.500 -0.394 0.000 3.902 648 R HA -0.345 3.995 4.340 -0.000 0.000 0.356 648 R C 1.454 177.627 176.300 -0.211 0.000 0.284 648 R CA 2.097 57.963 56.100 -0.390 0.000 1.171 648 R CB -1.667 28.239 30.300 -0.657 0.000 0.939 648 R HN 0.630 nan 8.270 nan 0.000 0.580 649 A N 1.354 124.057 122.820 -0.195 0.000 2.015 649 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 649 A C 1.371 178.917 177.584 -0.064 0.000 1.163 649 A CA 1.176 53.149 52.037 -0.106 0.000 0.646 649 A CB -0.221 18.728 19.000 -0.086 0.000 0.806 649 A HN 0.407 nan 8.150 nan 0.000 0.448 650 M N 1.812 121.397 119.600 -0.026 0.000 2.200 650 M HA 0.254 4.734 4.480 -0.000 0.000 0.355 650 M C -2.336 173.959 176.300 -0.008 0.000 1.283 650 M CA -2.100 53.220 55.300 0.034 0.000 1.124 650 M CB 1.133 33.825 32.600 0.152 0.000 1.625 650 M HN 0.033 nan 8.290 nan 0.000 0.463 651 P HA 0.327 nan 4.420 nan 0.000 0.276 651 P C -1.624 175.529 177.300 -0.245 0.000 1.261 651 P CA -0.545 62.429 63.100 -0.210 0.000 0.800 651 P CB 0.733 32.212 31.700 -0.369 0.000 1.066 652 A N 0.745 123.385 122.820 -0.300 0.000 2.312 652 A HA 0.656 4.976 4.320 -0.000 0.000 0.326 652 A C -0.976 176.349 177.584 -0.432 0.000 1.172 652 A CA -0.455 51.460 52.037 -0.203 0.000 0.821 652 A CB -0.018 18.928 19.000 -0.091 0.000 1.166 652 A HN 0.374 nan 8.150 nan 0.000 0.493 653 F N 2.138 122.048 119.950 -0.066 0.000 2.449 653 F HA 0.479 5.006 4.527 -0.000 0.000 0.342 653 F C -2.133 173.684 175.800 0.028 0.000 1.127 653 F CA -1.883 56.070 58.000 -0.078 0.000 0.975 653 F CB 1.905 40.815 39.000 -0.150 0.000 1.146 653 F HN 0.349 nan 8.300 nan 0.000 0.444 654 P HA 0.204 nan 4.420 nan 0.000 0.274 654 P C 0.246 177.687 177.300 0.235 0.000 1.256 654 P CA -0.163 63.048 63.100 0.186 0.000 0.795 654 P CB 0.907 32.701 31.700 0.157 0.000 1.038 655 A N 0.967 123.888 122.820 0.168 0.000 1.978 655 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 655 A C 2.103 179.796 177.584 0.181 0.000 1.170 655 A CA 2.348 54.481 52.037 0.159 0.000 0.636 655 A CB -1.848 17.216 19.000 0.107 0.000 0.810 655 A HN 0.621 nan 8.150 nan 0.000 0.448 656 S N -2.132 113.671 115.700 0.172 0.000 2.419 656 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 656 S C 1.878 176.595 174.600 0.194 0.000 1.016 656 S CA 1.429 59.714 58.200 0.142 0.000 0.974 656 S CB -0.577 62.688 63.200 0.109 0.000 0.786 656 S HN 0.582 nan 8.310 nan 0.000 0.492 657 Y N 1.826 122.250 120.300 0.205 0.000 2.230 657 Y HA 0.393 4.943 4.550 -0.000 0.000 0.294 657 Y C 0.554 176.713 175.900 0.431 0.000 1.120 657 Y CA 0.333 58.621 58.100 0.313 0.000 1.129 657 Y CB 0.331 39.020 38.460 0.381 0.000 1.040 657 Y HN 0.126 nan 8.280 nan 0.000 0.519 658 V N 3.176 123.436 119.914 0.577 0.000 2.398 658 V HA 0.222 4.342 4.120 -0.000 0.000 0.282 658 V C -1.093 175.160 176.094 0.265 0.000 1.014 658 V CA -1.156 61.393 62.300 0.414 0.000 0.838 658 V CB 0.795 32.663 31.823 0.076 0.000 1.018 658 V HN 0.272 nan 8.190 nan 0.000 0.432 659 D N 2.138 122.694 120.400 0.260 0.000 2.360 659 D HA 0.055 4.695 4.640 -0.000 0.000 0.242 659 D C 0.772 177.143 176.300 0.118 0.000 1.184 659 D CA -0.394 53.703 54.000 0.162 0.000 0.930 659 D CB 0.911 41.792 40.800 0.134 0.000 1.161 659 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0.001 0.000 1.086 663 L CA 1.702 56.538 54.840 -0.006 0.000 0.760 663 L CB -1.602 40.458 42.059 0.002 0.000 0.910 663 L HN 0.227 nan 8.230 nan 0.000 0.437 664 T N -1.140 113.425 114.554 0.018 0.000 2.777 664 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 664 T C 1.834 176.548 174.700 0.023 0.000 1.040 664 T CA 1.242 63.353 62.100 0.019 0.000 1.141 664 T CB -0.048 68.835 68.868 0.024 0.000 0.868 664 T HN 0.387 nan 8.240 nan 0.000 0.444 665 Q N 0.102 119.920 119.800 0.031 0.000 2.084 665 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 665 Q C 2.527 178.556 176.000 0.049 0.000 0.978 665 Q CA 1.131 56.958 55.803 0.039 0.000 0.844 665 Q CB -0.465 28.298 28.738 0.042 0.000 0.898 665 Q HN 0.297 nan 8.270 nan 0.000 0.426 666 V N 0.566 120.496 119.914 0.026 0.000 2.427 666 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 666 V C 2.061 178.174 176.094 0.031 0.000 1.051 666 V CA 1.738 64.062 62.300 0.039 0.000 1.048 666 V CB -0.503 31.313 31.823 -0.012 0.000 0.666 666 V HN 0.418 nan 8.190 nan 0.000 0.456 667 A 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56.387 54.840 -0.384 0.000 0.749 670 L CB -1.503 40.409 42.059 -0.244 0.000 0.901 670 L HN 0.184 nan 8.230 nan 0.000 0.433 671 S N -0.356 115.229 115.700 -0.192 0.000 2.368 671 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 671 S C 1.985 176.490 174.600 -0.158 0.000 1.030 671 S CA 1.368 59.483 58.200 -0.141 0.000 0.999 671 S CB -0.319 62.828 63.200 -0.088 0.000 0.844 671 S HN 0.655 nan 8.310 nan 0.000 0.459 672 S N 0.925 116.517 115.700 -0.181 0.000 2.547 672 S HA 0.101 4.571 4.470 -0.000 0.000 0.235 672 S C 0.566 175.042 174.600 -0.207 0.000 0.980 672 S CA 0.232 58.333 58.200 -0.165 0.000 0.941 672 S CB -0.565 62.559 63.200 -0.127 0.000 0.763 672 S HN 0.298 nan 8.310 nan 0.000 0.532 673 L N 2.234 123.282 121.223 -0.292 0.000 2.399 673 L HA 0.490 4.830 4.340 -0.000 0.000 0.265 673 L C -1.761 175.005 176.870 -0.173 0.000 1.089 673 L CA -2.368 52.307 54.840 -0.274 0.000 0.802 673 L CB 0.611 42.423 42.059 -0.412 0.000 1.180 673 L HN 0.106 nan 8.230 nan 0.000 0.454 674 P HA 0.000 nan 4.420 nan 0.000 0.216 674 P CA 0.000 63.050 63.100 -0.084 0.000 0.800 674 P CB 0.000 31.665 31.700 -0.059 0.000 0.726