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 1iu1_1_B DATA FIRST_RESID 700 DATA SEQUENCE IAAGIPSITA YSKNGLKIEF TFERSNTNPS VTVITIQASN STELDMTDFV DATA SEQUENCE FQAAVPKTFQ LQLLSPSSSI VPAFNTGTIT QVIKVLNPQK QQLRMRIKLT DATA SEQUENCE YNHKGSAMQD LAEVNNFPPQ SWQ 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 700 I HA 0.000 nan 4.170 nan 0.000 0.288 700 I C 0.000 176.113 176.117 -0.007 0.000 1.063 700 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 700 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 701 A N 3.883 126.701 122.820 -0.004 0.000 2.531 701 A HA 0.736 5.059 4.320 0.006 0.000 0.236 701 A C 0.759 178.341 177.584 -0.003 0.000 1.062 701 A CA 0.524 52.561 52.037 0.001 0.000 0.760 701 A CB 0.287 19.291 19.000 0.008 0.000 0.995 701 A HN 1.004 nan 8.150 nan 0.000 0.501 702 A N 1.674 124.494 122.820 0.001 0.000 2.304 702 A HA 0.694 5.018 4.320 0.006 0.000 0.271 702 A C 1.400 178.986 177.584 0.003 0.000 1.091 702 A CA 0.642 52.677 52.037 -0.002 0.000 0.812 702 A CB -0.371 18.629 19.000 0.001 0.000 1.056 702 A HN 2.904 nan 8.150 nan 0.000 0.489 703 G N -0.421 108.377 108.800 -0.003 0.000 2.531 703 G HA2 -0.205 3.758 3.960 0.006 0.000 0.274 703 G HA3 -0.205 3.758 3.960 0.006 0.000 0.274 703 G C -0.123 174.773 174.900 -0.006 0.000 1.159 703 G CA 0.360 45.462 45.100 0.004 0.000 0.969 703 G HN 1.276 nan 8.290 nan 0.000 0.554 704 I N 2.574 123.160 120.570 0.026 0.000 2.389 704 I HA 0.410 4.584 4.170 0.006 0.000 0.288 704 I C -2.180 173.989 176.117 0.086 0.000 0.999 704 I CA -1.962 59.343 61.300 0.007 0.000 1.129 704 I CB 2.225 40.231 38.000 0.010 0.000 1.288 704 I HN 0.235 nan 8.210 nan 0.000 0.444 705 P HA 0.175 nan 4.420 nan 0.000 0.271 705 P C -0.489 176.955 177.300 0.240 0.000 1.218 705 P CA -0.193 62.969 63.100 0.102 0.000 0.780 705 P CB 0.645 32.374 31.700 0.049 0.000 0.901 706 S N 1.266 117.108 115.700 0.237 0.000 2.603 706 S HA 0.549 5.023 4.470 0.006 0.000 0.268 706 S C 0.574 175.322 174.600 0.248 0.000 1.317 706 S CA -0.433 57.948 58.200 0.303 0.000 1.012 706 S CB -0.011 63.284 63.200 0.158 0.000 0.926 706 S HN 0.455 nan 8.310 nan 0.000 0.539 707 I N -1.682 119.048 120.570 0.267 0.000 3.042 707 I HA 0.597 4.770 4.170 0.006 0.000 0.310 707 I C -0.825 175.299 176.117 0.010 0.000 1.117 707 I CA -0.790 60.586 61.300 0.127 0.000 1.003 707 I CB 2.222 40.303 38.000 0.134 0.000 1.228 707 I HN 0.282 nan 8.210 nan 0.000 0.443 708 T N 3.249 117.772 114.554 -0.051 0.000 2.738 708 T HA 0.485 4.839 4.350 0.006 0.000 0.298 708 T C 0.851 175.438 174.700 -0.189 0.000 0.962 708 T CA -0.073 61.970 62.100 -0.096 0.000 0.972 708 T CB 1.422 70.251 68.868 -0.065 0.000 0.928 708 T HN 0.757 nan 8.240 nan 0.000 0.474 709 A N 3.804 126.416 122.820 -0.348 0.000 2.021 709 A HA 0.242 4.566 4.320 0.006 0.000 0.216 709 A C 0.303 177.787 177.584 -0.165 0.000 1.163 709 A CA 0.705 52.440 52.037 -0.504 0.000 0.676 709 A CB 0.002 18.219 19.000 -1.304 0.000 0.818 709 A HN 0.774 nan 8.150 nan 0.000 0.453 710 Y N -1.564 118.609 120.300 -0.211 0.000 2.480 710 Y HA 0.499 5.052 4.550 0.005 0.000 0.329 710 Y C -0.894 174.966 175.900 -0.067 0.000 1.127 710 Y CA -0.468 57.572 58.100 -0.100 0.000 1.037 710 Y CB 1.558 39.997 38.460 -0.034 0.000 1.320 710 Y HN -0.106 nan 8.280 nan 0.000 0.446 711 S N 6.143 121.571 115.700 -0.455 0.000 2.385 711 S HA 0.541 5.014 4.470 0.006 0.000 0.191 711 S C -1.843 172.501 174.600 -0.427 0.000 1.196 711 S CA -0.572 57.454 58.200 -0.290 0.000 1.178 711 S CB -0.086 63.017 63.200 -0.163 0.000 1.258 711 S HN 0.616 nan 8.310 nan 0.000 0.430 712 K N 2.257 122.393 120.400 -0.440 0.000 2.542 712 K HA 0.404 4.727 4.320 0.006 0.000 0.259 712 K C -0.549 176.048 176.600 -0.005 0.000 0.932 712 K CA -0.932 55.191 56.287 -0.273 0.000 0.820 712 K CB 1.406 33.651 32.500 -0.425 0.000 1.345 712 K HN 0.461 nan 8.250 nan 0.000 0.432 713 N N 0.771 119.486 118.700 0.024 0.000 2.747 713 N HA -0.218 4.526 4.740 0.006 0.000 0.249 713 N C 0.614 176.173 175.510 0.082 0.000 1.107 713 N CA 1.564 54.674 53.050 0.099 0.000 0.707 713 N CB -1.184 37.419 38.487 0.193 0.000 1.054 713 N HN 1.134 nan 8.380 nan 0.000 0.555 714 G N -1.465 107.347 108.800 0.020 0.000 2.234 714 G HA2 -0.336 3.628 3.960 0.006 0.000 0.260 714 G HA3 -0.336 3.628 3.960 0.006 0.000 0.260 714 G C -0.033 174.836 174.900 -0.053 0.000 0.987 714 G CA 0.498 45.586 45.100 -0.020 0.000 0.625 714 G HN 0.551 nan 8.290 nan 0.000 0.532 715 L N 1.296 122.513 121.223 -0.010 0.000 2.290 715 L HA 0.751 5.094 4.340 0.006 0.000 0.284 715 L C 0.214 177.129 176.870 0.075 0.000 1.078 715 L CA -0.504 54.328 54.840 -0.014 0.000 0.815 715 L CB 1.067 43.147 42.059 0.035 0.000 1.162 715 L HN 0.211 nan 8.230 nan 0.000 0.435 716 K N 6.149 126.555 120.400 0.009 0.000 2.376 716 K HA 0.566 4.889 4.320 0.006 0.000 0.257 716 K C -1.559 175.059 176.600 0.030 0.000 0.939 716 K CA -0.556 55.749 56.287 0.030 0.000 0.809 716 K CB 1.081 33.564 32.500 -0.028 0.000 1.121 716 K HN 0.713 nan 8.250 nan 0.000 0.425 717 I N 3.999 124.624 120.570 0.091 0.000 2.410 717 I HA 0.228 4.402 4.170 0.006 0.000 0.286 717 I C -0.408 175.711 176.117 0.003 0.000 1.009 717 I CA -0.650 60.684 61.300 0.057 0.000 1.111 717 I CB 1.865 39.949 38.000 0.140 0.000 1.262 717 I HN 0.541 nan 8.210 nan 0.000 0.443 718 E N 5.989 126.199 120.200 0.017 0.000 2.242 718 E HA 0.516 4.869 4.350 0.006 0.000 0.275 718 E C -1.222 175.495 176.600 0.195 0.000 1.002 718 E CA -0.574 55.842 56.400 0.026 0.000 0.841 718 E CB 2.238 31.941 29.700 0.006 0.000 1.109 718 E HN 0.396 nan 8.360 nan 0.000 0.394 719 F N 1.444 121.304 119.950 -0.151 0.000 2.444 719 F HA 0.271 4.801 4.527 0.005 0.000 0.342 719 F C 0.535 176.065 175.800 -0.450 0.000 1.121 719 F CA -0.871 56.921 58.000 -0.347 0.000 0.997 719 F CB 1.969 40.734 39.000 -0.391 0.000 1.130 719 F HN 0.392 nan 8.300 nan 0.000 0.454 720 T N 0.188 114.539 114.554 -0.339 0.000 2.888 720 T HA 0.700 5.054 4.350 0.006 0.000 0.284 720 T C -0.971 173.463 174.700 -0.444 0.000 1.017 720 T CA -0.617 61.338 62.100 -0.241 0.000 1.022 720 T CB 1.685 70.504 68.868 -0.082 0.000 1.013 720 T HN 0.252 nan 8.240 nan 0.000 0.465 721 F N 0.000 119.988 119.950 0.062 0.000 2.551 721 F HA 0.649 5.181 4.527 0.008 0.000 0.316 721 F C 0.361 176.175 175.800 0.023 0.000 1.089 721 F CA -0.944 57.084 58.000 0.047 0.000 0.915 721 F CB 2.328 41.376 39.000 0.080 0.000 1.186 721 F HN 0.620 nan 8.300 nan 0.000 0.456 722 E N 1.338 121.650 120.200 0.188 0.000 2.263 722 E HA 0.360 4.713 4.350 0.006 0.000 0.268 722 E C -1.168 175.487 176.600 0.093 0.000 0.884 722 E CA -1.116 55.348 56.400 0.107 0.000 0.766 722 E CB 2.761 32.493 29.700 0.054 0.000 1.196 722 E HN 0.513 nan 8.360 nan 0.000 0.416 723 R N 1.959 122.500 120.500 0.068 0.000 2.308 723 R HA 0.240 4.583 4.340 0.006 0.000 0.305 723 R C -0.062 176.258 176.300 0.034 0.000 1.053 723 R CA -0.059 56.070 56.100 0.048 0.000 0.957 723 R CB 1.173 31.490 30.300 0.029 0.000 1.022 723 R HN 0.389 nan 8.270 nan 0.000 0.461 724 S N 2.210 117.929 115.700 0.031 0.000 2.576 724 S HA 0.049 4.523 4.470 0.006 0.000 0.272 724 S C 0.659 175.270 174.600 0.018 0.000 1.352 724 S CA -0.500 57.713 58.200 0.023 0.000 1.021 724 S CB 0.500 63.713 63.200 0.021 0.000 0.887 724 S HN 0.788 nan 8.310 nan 0.000 0.542 725 N N 1.105 119.814 118.700 0.014 0.000 2.402 725 N HA -0.025 4.718 4.740 0.006 0.000 0.174 725 N C 1.723 177.240 175.510 0.011 0.000 1.027 725 N CA 1.413 54.470 53.050 0.011 0.000 0.891 725 N CB -0.594 37.899 38.487 0.009 0.000 1.016 725 N HN 0.773 nan 8.380 nan 0.000 0.439 726 T N -0.544 114.017 114.554 0.011 0.000 2.684 726 T HA -0.049 4.304 4.350 0.006 0.000 0.253 726 T C 0.998 175.706 174.700 0.013 0.000 1.057 726 T CA 0.487 62.594 62.100 0.011 0.000 1.162 726 T CB -0.453 68.421 68.868 0.010 0.000 0.868 726 T HN 0.073 nan 8.240 nan 0.000 0.409 727 N N 2.883 121.593 118.700 0.016 0.000 2.558 727 N HA 0.250 4.994 4.740 0.006 0.000 0.233 727 N C -2.332 173.192 175.510 0.024 0.000 1.038 727 N CA -1.973 51.089 53.050 0.020 0.000 0.934 727 N CB 1.431 39.931 38.487 0.022 0.000 1.175 727 N HN 0.105 nan 8.380 nan 0.000 0.512 728 P HA 0.007 nan 4.420 nan 0.000 0.234 728 P C 0.206 177.527 177.300 0.034 0.000 1.167 728 P CA 0.699 63.813 63.100 0.024 0.000 0.763 728 P CB 0.412 32.123 31.700 0.019 0.000 0.835 729 S N -1.437 114.287 115.700 0.040 0.000 2.548 729 S HA 0.086 4.559 4.470 0.006 0.000 0.215 729 S C 0.777 175.413 174.600 0.060 0.000 0.976 729 S CA 0.025 58.258 58.200 0.055 0.000 0.908 729 S CB -0.053 63.180 63.200 0.054 0.000 0.781 729 S HN -0.051 nan 8.310 nan 0.000 0.519 730 V N 2.577 122.519 119.914 0.047 0.000 2.394 730 V HA 0.379 4.502 4.120 0.006 0.000 0.282 730 V C 0.007 176.129 176.094 0.046 0.000 1.031 730 V CA -0.208 62.118 62.300 0.044 0.000 0.881 730 V CB 1.507 33.350 31.823 0.034 0.000 0.982 730 V HN 0.117 nan 8.190 nan 0.000 0.451 731 T N 4.497 119.081 114.554 0.051 0.000 2.792 731 T HA 0.482 4.835 4.350 0.006 0.000 0.280 731 T C -0.385 174.355 174.700 0.066 0.000 0.990 731 T CA -0.328 61.817 62.100 0.075 0.000 0.960 731 T CB 1.543 70.471 68.868 0.100 0.000 0.939 731 T HN 0.338 nan 8.240 nan 0.000 0.439 732 V N 5.520 125.471 119.914 0.061 0.000 2.364 732 V HA 0.429 4.552 4.120 0.006 0.000 0.272 732 V C 0.073 176.153 176.094 -0.023 0.000 1.036 732 V CA -0.685 61.622 62.300 0.010 0.000 0.880 732 V CB 0.615 32.437 31.823 -0.001 0.000 0.991 732 V HN 0.771 nan 8.190 nan 0.000 0.460 733 I N 4.120 124.621 120.570 -0.114 0.000 2.336 733 I HA 0.354 4.528 4.170 0.006 0.000 0.292 733 I C 0.277 176.184 176.117 -0.350 0.000 0.991 733 I CA -0.030 61.076 61.300 -0.324 0.000 1.227 733 I CB 1.605 39.347 38.000 -0.429 0.000 1.366 733 I HN 0.489 nan 8.210 nan 0.000 0.466 734 T N 7.373 121.712 114.554 -0.359 0.000 2.756 734 T HA 0.480 4.833 4.350 0.006 0.000 0.290 734 T C -0.043 174.461 174.700 -0.326 0.000 0.985 734 T CA -0.405 61.526 62.100 -0.281 0.000 0.955 734 T CB 0.685 69.448 68.868 -0.175 0.000 0.930 734 T HN 0.467 nan 8.240 nan 0.000 0.451 735 I N 1.156 121.508 120.570 -0.363 0.000 2.440 735 I HA 0.579 4.752 4.170 0.006 0.000 0.294 735 I C -0.438 175.562 176.117 -0.195 0.000 0.995 735 I CA -0.552 60.574 61.300 -0.290 0.000 1.306 735 I CB 0.973 38.658 38.000 -0.525 0.000 1.407 735 I HN 0.276 nan 8.210 nan 0.000 0.501 736 Q N 5.717 125.452 119.800 -0.110 0.000 2.320 736 Q HA 0.556 4.899 4.340 0.006 0.000 0.268 736 Q C -0.935 174.990 176.000 -0.125 0.000 1.023 736 Q CA -0.618 55.115 55.803 -0.117 0.000 0.744 736 Q CB 2.043 30.731 28.738 -0.083 0.000 1.246 736 Q HN 0.910 nan 8.270 nan 0.000 0.462 737 A N 2.179 124.879 122.820 -0.200 0.000 2.290 737 A HA 0.731 5.054 4.320 0.006 0.000 0.310 737 A C 0.025 177.452 177.584 -0.261 0.000 1.202 737 A CA -0.318 51.557 52.037 -0.270 0.000 0.837 737 A CB 0.640 19.323 19.000 -0.530 0.000 1.139 737 A HN 0.708 nan 8.150 nan 0.000 0.509 738 S N 1.697 117.272 115.700 -0.208 0.000 2.599 738 S HA 0.719 5.192 4.470 0.006 0.000 0.287 738 S C -0.995 173.497 174.600 -0.180 0.000 1.105 738 S CA -0.892 57.205 58.200 -0.172 0.000 0.899 738 S CB 1.755 64.892 63.200 -0.105 0.000 1.100 738 S HN 0.722 nan 8.310 nan 0.000 0.482 739 N N 0.299 118.904 118.700 -0.159 0.000 2.504 739 N HA 0.338 5.081 4.740 0.006 0.000 0.280 739 N C 0.067 175.501 175.510 -0.127 0.000 1.052 739 N CA -0.379 52.570 53.050 -0.169 0.000 0.887 739 N CB 1.973 40.339 38.487 -0.202 0.000 1.323 739 N HN 0.702 nan 8.380 nan 0.000 0.509 740 S N 0.618 116.248 115.700 -0.117 0.000 2.556 740 S HA 0.062 4.536 4.470 0.006 0.000 0.216 740 S C 0.917 175.413 174.600 -0.172 0.000 0.970 740 S CA -0.055 58.080 58.200 -0.109 0.000 0.912 740 S CB -0.613 62.546 63.200 -0.068 0.000 0.790 740 S HN 0.647 nan 8.310 nan 0.000 0.504 741 T N 0.023 114.472 114.554 -0.174 0.000 2.770 741 T HA 0.362 4.715 4.350 0.006 0.000 0.281 741 T C 0.545 174.949 174.700 -0.495 0.000 0.981 741 T CA -0.580 61.409 62.100 -0.185 0.000 0.955 741 T CB 0.665 69.575 68.868 0.070 0.000 1.060 741 T HN 0.235 nan 8.240 nan 0.000 0.531 742 E N -0.222 119.684 120.200 -0.490 0.000 2.489 742 E HA 0.267 4.621 4.350 0.006 0.000 0.193 742 E C -0.212 176.252 176.600 -0.227 0.000 1.057 742 E CA 0.044 55.975 56.400 -0.781 0.000 0.866 742 E CB -0.034 29.498 29.700 -0.281 0.000 0.916 742 E HN 0.443 nan 8.360 nan 0.000 0.500 743 L N 0.770 121.959 121.223 -0.058 0.000 2.388 743 L HA 0.346 4.690 4.340 0.006 0.000 0.264 743 L C -0.415 176.573 176.870 0.198 0.000 0.998 743 L CA -1.222 53.675 54.840 0.095 0.000 0.817 743 L CB 1.955 44.028 42.059 0.024 0.000 1.338 743 L HN -0.179 nan 8.230 nan 0.000 0.414 744 D N 2.108 122.609 120.400 0.168 0.000 2.372 744 D HA 0.334 4.978 4.640 0.006 0.000 0.243 744 D C -0.307 176.126 176.300 0.221 0.000 1.121 744 D CA 0.380 54.464 54.000 0.139 0.000 0.898 744 D CB 1.165 42.030 40.800 0.108 0.000 1.202 744 D HN 0.282 nan 8.370 nan 0.000 0.428 745 M N 1.433 121.090 119.600 0.094 0.000 2.129 745 M HA 0.232 4.715 4.480 0.006 0.000 0.348 745 M C 0.314 176.716 176.300 0.171 0.000 1.116 745 M CA -0.558 54.829 55.300 0.145 0.000 1.022 745 M CB 1.420 33.933 32.600 -0.146 0.000 1.599 745 M HN 0.289 nan 8.290 nan 0.000 0.449 746 T N -2.299 112.403 114.554 0.247 0.000 2.949 746 T HA 0.393 4.747 4.350 0.006 0.000 0.287 746 T C 0.161 174.999 174.700 0.230 0.000 1.034 746 T CA -0.767 61.451 62.100 0.195 0.000 1.018 746 T CB 1.275 70.230 68.868 0.145 0.000 1.135 746 T HN 0.739 nan 8.240 nan 0.000 0.532 747 D N -0.318 120.187 120.400 0.175 0.000 2.737 747 D HA -0.174 4.469 4.640 0.006 0.000 0.233 747 D C -0.561 175.857 176.300 0.196 0.000 1.155 747 D CA 0.559 54.649 54.000 0.151 0.000 0.667 747 D CB -1.316 39.547 40.800 0.105 0.000 1.060 747 D HN 0.615 nan 8.370 nan 0.000 0.427 748 F N 0.574 120.583 119.950 0.098 0.000 2.543 748 F HA 0.258 4.788 4.527 0.005 0.000 0.375 748 F C 0.164 176.018 175.800 0.091 0.000 1.075 748 F CA -0.091 57.971 58.000 0.103 0.000 1.225 748 F CB 0.629 39.637 39.000 0.013 0.000 1.099 748 F HN -0.195 nan 8.300 nan 0.000 0.561 749 V N 8.311 127.921 119.914 -0.507 0.000 2.531 749 V HA 0.301 4.424 4.120 0.006 0.000 0.301 749 V C -0.906 174.897 176.094 -0.485 0.000 1.034 749 V CA -0.920 61.193 62.300 -0.311 0.000 0.865 749 V CB 1.523 33.256 31.823 -0.150 0.000 0.995 749 V HN 0.639 nan 8.190 nan 0.000 0.424 750 F N 4.581 124.349 119.950 -0.303 0.000 2.427 750 F HA 0.695 5.225 4.527 0.005 0.000 0.346 750 F C -0.021 175.731 175.800 -0.080 0.000 1.120 750 F CA 0.031 57.928 58.000 -0.171 0.000 1.033 750 F CB 1.349 40.397 39.000 0.079 0.000 1.126 750 F HN 0.524 nan 8.300 nan 0.000 0.462 751 Q N 4.600 123.996 119.800 -0.673 0.000 2.413 751 Q HA 0.857 5.201 4.340 0.006 0.000 0.276 751 Q C -1.494 174.057 176.000 -0.748 0.000 1.099 751 Q CA -1.473 54.027 55.803 -0.504 0.000 0.814 751 Q CB 2.425 31.004 28.738 -0.265 0.000 1.379 751 Q HN 0.824 nan 8.270 nan 0.000 0.436 752 A N 0.606 123.190 122.820 -0.393 0.000 2.556 752 A HA 0.958 5.282 4.320 0.006 0.000 0.294 752 A C -1.757 175.784 177.584 -0.073 0.000 1.091 752 A CA -0.378 51.518 52.037 -0.236 0.000 0.704 752 A CB 1.904 20.852 19.000 -0.086 0.000 1.300 752 A HN 0.714 nan 8.150 nan 0.000 0.406 753 A N 0.094 122.905 122.820 -0.015 0.000 2.515 753 A HA 0.833 5.156 4.320 0.006 0.000 0.298 753 A C -0.593 177.029 177.584 0.064 0.000 1.059 753 A CA -0.005 52.044 52.037 0.020 0.000 0.698 753 A CB 1.304 20.308 19.000 0.006 0.000 1.289 753 A HN 2.312 nan 8.150 nan 0.000 0.404 754 V N -1.093 118.873 119.914 0.087 0.000 3.001 754 V HA 0.864 4.988 4.120 0.006 0.000 0.314 754 V C -2.909 173.298 176.094 0.187 0.000 1.099 754 V CA -2.396 59.991 62.300 0.145 0.000 0.989 754 V CB 1.008 32.919 31.823 0.146 0.000 1.040 754 V HN 0.698 nan 8.190 nan 0.000 0.434 755 P HA 0.271 nan 4.420 nan 0.000 0.270 755 P C 0.401 177.745 177.300 0.074 0.000 1.223 755 P CA -0.270 62.917 63.100 0.145 0.000 0.785 755 P CB 0.402 32.184 31.700 0.136 0.000 0.923 756 K N 0.059 120.448 120.400 -0.019 0.000 2.442 756 K HA -0.085 4.238 4.320 0.006 0.000 0.198 756 K C 1.457 177.957 176.600 -0.166 0.000 1.044 756 K CA 1.136 57.389 56.287 -0.056 0.000 0.948 756 K CB -0.552 31.919 32.500 -0.049 0.000 0.762 756 K HN 0.507 nan 8.250 nan 0.000 0.472 757 T N 0.792 115.130 114.554 -0.360 0.000 2.803 757 T HA -0.117 4.236 4.350 0.006 0.000 0.269 757 T C 0.552 174.814 174.700 -0.730 0.000 1.052 757 T CA 1.267 62.948 62.100 -0.698 0.000 1.136 757 T CB -0.129 67.978 68.868 -1.268 0.000 0.864 757 T HN 0.036 nan 8.240 nan 0.000 0.467 758 F N -0.165 119.765 119.950 -0.034 0.000 2.639 758 F HA 0.601 5.131 4.527 0.005 0.000 0.339 758 F C 0.242 176.033 175.800 -0.015 0.000 1.071 758 F CA -1.424 56.559 58.000 -0.028 0.000 0.994 758 F CB 1.330 40.306 39.000 -0.040 0.000 1.341 758 F HN -0.294 nan 8.300 nan 0.000 0.498 759 Q N 1.277 121.197 119.800 0.201 0.000 2.377 759 Q HA 0.665 5.008 4.340 0.006 0.000 0.271 759 Q C -1.547 174.511 176.000 0.096 0.000 1.077 759 Q CA -0.942 54.927 55.803 0.111 0.000 0.820 759 Q CB 3.445 32.224 28.738 0.069 0.000 1.347 759 Q HN 0.588 nan 8.270 nan 0.000 0.444 760 L N 1.805 123.069 121.223 0.068 0.000 2.381 760 L HA 0.502 4.845 4.340 0.006 0.000 0.268 760 L C -1.476 175.417 176.870 0.037 0.000 0.997 760 L CA -0.444 54.425 54.840 0.049 0.000 0.818 760 L CB 2.154 44.242 42.059 0.050 0.000 1.310 760 L HN 0.685 nan 8.230 nan 0.000 0.416 761 Q N 4.412 124.231 119.800 0.030 0.000 2.310 761 Q HA 0.409 4.752 4.340 0.006 0.000 0.270 761 Q C -2.109 173.907 176.000 0.028 0.000 1.025 761 Q CA -0.785 55.033 55.803 0.026 0.000 0.772 761 Q CB 2.304 31.054 28.738 0.020 0.000 1.253 761 Q HN 0.560 nan 8.270 nan 0.000 0.450 762 L N 5.444 126.689 121.223 0.036 0.000 2.287 762 L HA 0.477 4.820 4.340 0.006 0.000 0.287 762 L C -1.076 175.816 176.870 0.037 0.000 1.022 762 L CA -0.421 54.449 54.840 0.051 0.000 0.814 762 L CB 1.264 43.373 42.059 0.083 0.000 1.217 762 L HN 0.777 nan 8.230 nan 0.000 0.420 763 L N 2.193 123.430 121.223 0.022 0.000 2.469 763 L HA 0.445 4.788 4.340 0.006 0.000 0.253 763 L C 0.751 177.634 176.870 0.022 0.000 1.143 763 L CA -0.773 54.076 54.840 0.014 0.000 0.804 763 L CB 0.878 42.935 42.059 -0.003 0.000 1.214 763 L HN 0.569 nan 8.230 nan 0.000 0.476 764 S N 1.107 116.818 115.700 0.018 0.000 2.564 764 S HA 0.197 4.671 4.470 0.006 0.000 0.278 764 S C -2.118 172.494 174.600 0.020 0.000 1.333 764 S CA -0.839 57.375 58.200 0.025 0.000 1.048 764 S CB 0.462 63.673 63.200 0.019 0.000 0.900 764 S HN 0.389 nan 8.310 nan 0.000 0.505 765 P HA 0.161 nan 4.420 nan 0.000 0.274 765 P C 0.622 177.931 177.300 0.015 0.000 1.231 765 P CA -0.407 62.712 63.100 0.032 0.000 0.790 765 P CB 0.761 32.513 31.700 0.086 0.000 0.951 766 S N 0.716 116.412 115.700 -0.007 0.000 2.419 766 S HA -0.025 4.448 4.470 0.006 0.000 0.233 766 S C 0.941 175.540 174.600 -0.001 0.000 1.016 766 S CA 1.004 59.196 58.200 -0.013 0.000 0.974 766 S CB -0.656 62.524 63.200 -0.033 0.000 0.786 766 S HN 0.844 nan 8.310 nan 0.000 0.492 767 S N -1.266 114.440 115.700 0.010 0.000 2.683 767 S HA 0.543 5.016 4.470 0.006 0.000 0.269 767 S C -0.372 174.264 174.600 0.059 0.000 1.165 767 S CA -0.265 57.949 58.200 0.024 0.000 0.840 767 S CB 0.738 63.940 63.200 0.004 0.000 1.169 767 S HN 0.046 nan 8.310 nan 0.000 0.490 768 S N 0.023 115.767 115.700 0.072 0.000 2.650 768 S HA 0.490 4.963 4.470 0.006 0.000 0.240 768 S C -0.355 174.321 174.600 0.127 0.000 1.007 768 S CA -0.380 57.900 58.200 0.132 0.000 0.984 768 S CB -0.513 62.757 63.200 0.117 0.000 0.910 768 S HN 0.531 nan 8.310 nan 0.000 0.509 769 I N 1.768 122.366 120.570 0.046 0.000 2.466 769 I HA 0.360 4.533 4.170 0.006 0.000 0.289 769 I C -0.934 175.130 176.117 -0.088 0.000 1.026 769 I CA -0.872 60.437 61.300 0.015 0.000 1.078 769 I CB 2.229 40.246 38.000 0.028 0.000 1.249 769 I HN -0.186 nan 8.210 nan 0.000 0.429 770 V N 7.447 127.265 119.914 -0.160 0.000 2.334 770 V HA 0.270 4.393 4.120 0.006 0.000 0.267 770 V C -2.276 173.740 176.094 -0.130 0.000 1.040 770 V CA -1.872 60.279 62.300 -0.247 0.000 0.866 770 V CB 0.589 32.145 31.823 -0.446 0.000 1.019 770 V HN 0.534 nan 8.190 nan 0.000 0.468 771 P HA 0.233 nan 4.420 nan 0.000 0.271 771 P C 0.101 177.404 177.300 0.006 0.000 1.216 771 P CA 0.138 63.233 63.100 -0.010 0.000 0.776 771 P CB 0.648 32.350 31.700 0.004 0.000 0.881 772 A N 3.198 126.059 122.820 0.067 0.000 2.429 772 A HA 0.265 4.589 4.320 0.006 0.000 0.242 772 A C 0.149 177.837 177.584 0.173 0.000 1.088 772 A CA -0.089 51.972 52.037 0.040 0.000 0.784 772 A CB -1.133 17.915 19.000 0.081 0.000 1.038 772 A HN 0.623 nan 8.150 nan 0.000 0.501 773 F N -0.911 119.041 119.950 0.003 0.000 3.100 773 F HA -0.245 4.285 4.527 0.006 0.000 0.284 773 F C 0.888 176.678 175.800 -0.017 0.000 0.875 773 F CA 0.964 58.962 58.000 -0.003 0.000 1.039 773 F CB -2.153 36.847 39.000 0.001 0.000 1.111 773 F HN 0.728 nan 8.300 nan 0.000 0.575 774 N N -1.439 117.303 118.700 0.070 0.000 2.721 774 N HA -0.219 4.524 4.740 0.006 0.000 0.249 774 N C 1.005 176.539 175.510 0.040 0.000 1.072 774 N CA 1.349 54.415 53.050 0.028 0.000 0.710 774 N CB -1.275 37.224 38.487 0.019 0.000 0.993 774 N HN 0.767 nan 8.380 nan 0.000 0.547 775 T N -3.263 111.325 114.554 0.058 0.000 3.107 775 T HA 0.431 4.784 4.350 0.006 0.000 0.249 775 T C 0.959 175.663 174.700 0.006 0.000 1.096 775 T CA 0.566 62.690 62.100 0.039 0.000 1.012 775 T CB 0.994 69.897 68.868 0.058 0.000 0.977 775 T HN 0.534 nan 8.240 nan 0.000 0.527 776 G N 0.411 109.203 108.800 -0.015 0.000 2.466 776 G HA2 0.510 4.474 3.960 0.006 0.000 0.291 776 G HA3 0.510 4.474 3.960 0.006 0.000 0.291 776 G C -1.110 173.748 174.900 -0.070 0.000 1.460 776 G CA -0.271 44.807 45.100 -0.037 0.000 0.791 776 G HN 0.562 nan 8.290 nan 0.000 0.505 777 T N -2.028 112.475 114.554 -0.084 0.000 2.901 777 T HA 0.769 5.123 4.350 0.006 0.000 0.293 777 T C -0.525 174.091 174.700 -0.139 0.000 1.084 777 T CA -0.780 61.244 62.100 -0.126 0.000 1.008 777 T CB 1.810 70.612 68.868 -0.111 0.000 1.170 777 T HN 0.558 nan 8.240 nan 0.000 0.509 778 I N 1.683 122.133 120.570 -0.199 0.000 2.359 778 I HA 0.381 4.554 4.170 0.006 0.000 0.294 778 I C 0.073 176.097 176.117 -0.155 0.000 0.987 778 I CA -0.636 60.559 61.300 -0.175 0.000 1.225 778 I CB 1.855 39.706 38.000 -0.248 0.000 1.366 778 I HN 0.708 nan 8.210 nan 0.000 0.466 779 T N 6.063 120.550 114.554 -0.111 0.000 2.823 779 T HA 0.434 4.787 4.350 0.006 0.000 0.279 779 T C -0.663 173.971 174.700 -0.109 0.000 0.998 779 T CA -0.562 61.468 62.100 -0.116 0.000 0.994 779 T CB 1.592 70.407 68.868 -0.089 0.000 0.960 779 T HN 0.553 nan 8.240 nan 0.000 0.448 780 Q N 2.138 121.845 119.800 -0.156 0.000 2.320 780 Q HA 0.571 4.914 4.340 0.006 0.000 0.272 780 Q C -1.904 173.987 176.000 -0.182 0.000 1.023 780 Q CA -0.628 55.092 55.803 -0.139 0.000 0.855 780 Q CB 1.841 30.500 28.738 -0.130 0.000 1.367 780 Q HN 0.463 nan 8.270 nan 0.000 0.406 781 V N 5.110 124.954 119.914 -0.117 0.000 2.481 781 V HA 0.520 4.643 4.120 0.006 0.000 0.286 781 V C -0.149 175.890 176.094 -0.091 0.000 1.042 781 V CA -0.370 61.857 62.300 -0.121 0.000 0.928 781 V CB 1.420 33.196 31.823 -0.079 0.000 0.986 781 V HN 0.661 nan 8.190 nan 0.000 0.462 782 I N 4.561 125.059 120.570 -0.120 0.000 2.474 782 I HA 0.519 4.692 4.170 0.006 0.000 0.294 782 I C -0.258 175.827 176.117 -0.054 0.000 1.005 782 I CA -0.774 60.489 61.300 -0.062 0.000 1.113 782 I CB 1.956 39.911 38.000 -0.076 0.000 1.289 782 I HN 0.459 nan 8.210 nan 0.000 0.436 783 K N 4.927 125.317 120.400 -0.017 0.000 2.292 783 K HA 0.700 5.024 4.320 0.006 0.000 0.257 783 K C -1.311 175.292 176.600 0.006 0.000 0.940 783 K CA -0.698 55.586 56.287 -0.005 0.000 0.811 783 K CB 2.800 35.302 32.500 0.004 0.000 1.120 783 K HN 0.274 nan 8.250 nan 0.000 0.428 784 V N 4.049 123.966 119.914 0.006 0.000 2.487 784 V HA 0.287 4.411 4.120 0.006 0.000 0.298 784 V C -0.980 175.137 176.094 0.038 0.000 1.028 784 V CA -0.985 61.317 62.300 0.004 0.000 0.860 784 V CB 1.616 33.396 31.823 -0.071 0.000 0.991 784 V HN 0.545 nan 8.190 nan 0.000 0.427 785 L N 4.901 126.171 121.223 0.077 0.000 2.264 785 L HA 0.618 4.961 4.340 0.006 0.000 0.289 785 L C -0.076 176.901 176.870 0.178 0.000 1.044 785 L CA 0.348 55.247 54.840 0.098 0.000 0.807 785 L CB 1.074 43.180 42.059 0.078 0.000 1.192 785 L HN 0.653 nan 8.230 nan 0.000 0.425 786 N N 5.944 124.752 118.700 0.179 0.000 2.791 786 N HA 0.389 5.133 4.740 0.006 0.000 0.265 786 N C -2.244 173.365 175.510 0.165 0.000 1.580 786 N CA -1.760 51.459 53.050 0.282 0.000 0.809 786 N CB 1.120 39.791 38.487 0.308 0.000 1.178 786 N HN 0.308 nan 8.380 nan 0.000 0.499 787 P HA -0.107 nan 4.420 nan 0.000 0.215 787 P C 0.869 178.200 177.300 0.052 0.000 1.153 787 P CA 1.234 64.368 63.100 0.057 0.000 0.853 787 P CB 0.446 32.160 31.700 0.024 0.000 0.788 788 Q N -0.836 118.986 119.800 0.037 0.000 2.444 788 Q HA 0.051 4.394 4.340 0.006 0.000 0.206 788 Q C 0.227 176.284 176.000 0.096 0.000 0.948 788 Q CA 0.204 56.027 55.803 0.033 0.000 0.946 788 Q CB -0.289 28.432 28.738 -0.029 0.000 1.027 788 Q HN 0.305 nan 8.270 nan 0.000 0.513 789 K N 0.994 121.490 120.400 0.160 0.000 3.148 789 K HA -0.216 4.107 4.320 0.006 0.000 0.267 789 K C -0.339 176.486 176.600 0.376 0.000 0.996 789 K CA 0.424 56.871 56.287 0.267 0.000 0.737 789 K CB -1.203 31.421 32.500 0.206 0.000 1.308 789 K HN 0.377 nan 8.250 nan 0.000 0.470 790 Q N 0.268 120.207 119.800 0.232 0.000 2.204 790 Q HA 0.224 4.568 4.340 0.006 0.000 0.254 790 Q C -0.130 175.558 176.000 -0.519 0.000 0.981 790 Q CA -0.958 54.831 55.803 -0.023 0.000 0.897 790 Q CB 1.112 29.805 28.738 -0.075 0.000 1.273 790 Q HN 0.133 nan 8.270 nan 0.000 0.464 791 Q N 1.653 120.759 119.800 -1.156 0.000 2.339 791 Q HA -0.047 4.297 4.340 0.006 0.000 0.308 791 Q C -1.262 174.247 176.000 -0.818 0.000 1.097 791 Q CA 0.189 55.009 55.803 -1.639 0.000 1.007 791 Q CB -0.020 28.242 28.738 -0.793 0.000 1.051 791 Q HN 0.396 nan 8.270 nan 0.000 0.381 792 L N 5.135 125.708 121.223 -1.082 0.000 2.453 792 L HA 0.278 4.621 4.340 0.006 0.000 0.272 792 L C -0.335 176.268 176.870 -0.444 0.000 1.182 792 L CA 0.945 55.261 54.840 -0.873 0.000 0.858 792 L CB 0.434 41.853 42.059 -1.067 0.000 1.120 792 L HN 0.794 nan 8.230 nan 0.000 0.474 793 R N 5.450 125.754 120.500 -0.326 0.000 2.673 793 R HA 0.742 5.085 4.340 0.006 0.000 0.281 793 R C -1.200 175.161 176.300 0.103 0.000 0.991 793 R CA -0.732 55.406 56.100 0.063 0.000 0.896 793 R CB 2.154 32.532 30.300 0.131 0.000 1.201 793 R HN 0.716 nan 8.270 nan 0.000 0.457 794 M N 1.626 121.404 119.600 0.298 0.000 2.414 794 M HA 0.440 4.924 4.480 0.006 0.000 0.287 794 M C -1.784 174.643 176.300 0.212 0.000 1.181 794 M CA -0.562 54.902 55.300 0.273 0.000 0.933 794 M CB 2.510 35.399 32.600 0.480 0.000 1.732 794 M HN 0.536 nan 8.290 nan 0.000 0.486 795 R N 3.895 124.472 120.500 0.127 0.000 2.562 795 R HA 0.781 5.124 4.340 0.006 0.000 0.298 795 R C -0.978 175.329 176.300 0.011 0.000 0.961 795 R CA -0.704 55.437 56.100 0.068 0.000 0.881 795 R CB 2.137 32.458 30.300 0.035 0.000 1.159 795 R HN 0.750 nan 8.270 nan 0.000 0.450 796 I N -1.463 119.091 120.570 -0.026 0.000 2.740 796 I HA 0.609 4.783 4.170 0.006 0.000 0.303 796 I C -1.016 174.976 176.117 -0.208 0.000 1.044 796 I CA -0.887 60.303 61.300 -0.183 0.000 1.064 796 I CB 2.202 40.142 38.000 -0.100 0.000 1.249 796 I HN 0.421 nan 8.210 nan 0.000 0.433 797 K N 6.063 126.265 120.400 -0.330 0.000 2.471 797 K HA 0.685 5.009 4.320 0.006 0.000 0.252 797 K C -2.034 174.389 176.600 -0.295 0.000 0.938 797 K CA -0.650 55.491 56.287 -0.243 0.000 0.796 797 K CB 1.909 34.292 32.500 -0.194 0.000 1.161 797 K HN 0.817 nan 8.250 nan 0.000 0.425 798 L N 3.429 124.519 121.223 -0.221 0.000 2.362 798 L HA 0.551 4.895 4.340 0.006 0.000 0.275 798 L C -0.508 176.286 176.870 -0.126 0.000 0.998 798 L CA -0.886 53.821 54.840 -0.222 0.000 0.820 798 L CB 2.076 44.047 42.059 -0.147 0.000 1.270 798 L HN 0.803 nan 8.230 nan 0.000 0.415 799 T N -0.654 113.792 114.554 -0.180 0.000 2.893 799 T HA 0.815 5.168 4.350 0.006 0.000 0.293 799 T C -0.880 173.844 174.700 0.041 0.000 1.027 799 T CA -0.754 61.289 62.100 -0.096 0.000 0.988 799 T CB 1.914 70.710 68.868 -0.120 0.000 1.043 799 T HN 0.648 nan 8.240 nan 0.000 0.461 800 Y N -0.769 119.493 120.300 -0.064 0.000 2.814 800 Y HA 0.651 5.205 4.550 0.005 0.000 0.348 800 Y C -1.827 174.118 175.900 0.075 0.000 1.245 800 Y CA -1.491 56.632 58.100 0.038 0.000 1.086 800 Y CB 0.525 39.094 38.460 0.181 0.000 1.373 800 Y HN 0.573 nan 8.280 nan 0.000 0.451 801 N N 1.160 119.998 118.700 0.230 0.000 2.399 801 N HA 0.364 5.108 4.740 0.006 0.000 0.295 801 N C -1.782 173.924 175.510 0.326 0.000 1.048 801 N CA -0.511 52.628 53.050 0.148 0.000 0.886 801 N CB 1.573 40.130 38.487 0.117 0.000 1.185 801 N HN 0.856 nan 8.380 nan 0.000 0.487 802 H N 1.021 120.148 119.070 0.094 0.000 3.038 802 H HA 0.103 4.663 4.556 0.006 0.000 0.362 802 H C -0.405 174.963 175.328 0.066 0.000 1.167 802 H CA -0.474 55.658 56.048 0.140 0.000 1.197 802 H CB 1.049 30.966 29.762 0.258 0.000 1.840 802 H HN 0.467 nan 8.280 nan 0.000 0.540 803 K N 2.414 122.619 120.400 -0.324 0.000 2.960 803 K HA -0.252 4.072 4.320 0.006 0.000 0.259 803 K C 0.841 177.383 176.600 -0.095 0.000 1.025 803 K CA 1.021 57.147 56.287 -0.268 0.000 0.756 803 K CB -1.667 30.626 32.500 -0.345 0.000 1.221 803 K HN 1.066 nan 8.250 nan 0.000 0.483 804 G N -0.921 107.860 108.800 -0.032 0.000 2.176 804 G HA2 -0.317 3.646 3.960 0.006 0.000 0.253 804 G HA3 -0.317 3.646 3.960 0.006 0.000 0.253 804 G C 0.016 174.913 174.900 -0.004 0.000 0.979 804 G CA 0.370 45.465 45.100 -0.008 0.000 0.641 804 G HN 0.457 nan 8.290 nan 0.000 0.530 805 S N -0.061 115.635 115.700 -0.006 0.000 2.532 805 S HA 0.823 5.297 4.470 0.006 0.000 0.301 805 S C 0.277 174.859 174.600 -0.031 0.000 1.083 805 S CA -0.021 58.169 58.200 -0.017 0.000 1.025 805 S CB 2.146 65.332 63.200 -0.024 0.000 1.056 805 S HN 1.615 nan 8.310 nan 0.000 0.494 806 A N 3.731 126.519 122.820 -0.053 0.000 2.409 806 A HA 0.600 4.923 4.320 0.006 0.000 0.267 806 A C -0.080 177.400 177.584 -0.174 0.000 1.127 806 A CA -0.254 51.724 52.037 -0.098 0.000 0.795 806 A CB -0.148 18.810 19.000 -0.070 0.000 1.061 806 A HN 0.700 nan 8.150 nan 0.000 0.502 807 M N 1.462 120.850 119.600 -0.354 0.000 2.578 807 M HA 0.536 5.019 4.480 0.006 0.000 0.321 807 M C -0.348 175.717 176.300 -0.391 0.000 1.182 807 M CA -0.221 54.797 55.300 -0.470 0.000 0.965 807 M CB 1.558 33.584 32.600 -0.958 0.000 1.694 807 M HN 0.877 nan 8.290 nan 0.000 0.461 808 Q N 1.002 120.675 119.800 -0.212 0.000 2.320 808 Q HA 0.466 4.809 4.340 0.006 0.000 0.272 808 Q C -2.155 173.825 176.000 -0.033 0.000 1.023 808 Q CA -0.399 55.334 55.803 -0.116 0.000 0.855 808 Q CB 2.640 31.322 28.738 -0.094 0.000 1.367 808 Q HN 0.677 nan 8.270 nan 0.000 0.406 809 D N 2.217 122.611 120.400 -0.011 0.000 2.661 809 D HA 0.607 5.250 4.640 0.006 0.000 0.228 809 D C -1.722 174.568 176.300 -0.017 0.000 1.210 809 D CA -0.285 53.736 54.000 0.035 0.000 0.826 809 D CB 1.857 42.748 40.800 0.151 0.000 1.542 809 D HN 0.500 nan 8.370 nan 0.000 0.447 810 L N 1.034 122.266 121.223 0.016 0.000 2.408 810 L HA 0.936 5.279 4.340 0.006 0.000 0.268 810 L C -0.551 176.347 176.870 0.047 0.000 0.986 810 L CA -0.807 54.029 54.840 -0.006 0.000 0.820 810 L CB 2.060 44.112 42.059 -0.011 0.000 1.303 810 L HN 0.482 nan 8.230 nan 0.000 0.411 811 A N 1.895 124.740 122.820 0.041 0.000 2.515 811 A HA 0.687 5.011 4.320 0.006 0.000 0.298 811 A C -1.375 176.245 177.584 0.061 0.000 1.059 811 A CA -0.525 51.565 52.037 0.088 0.000 0.698 811 A CB 1.945 21.062 19.000 0.194 0.000 1.289 811 A HN 0.708 nan 8.150 nan 0.000 0.404 812 E N 1.294 121.529 120.200 0.058 0.000 2.151 812 E HA 0.522 4.876 4.350 0.006 0.000 0.275 812 E C -1.168 175.454 176.600 0.037 0.000 0.936 812 E CA -0.535 55.901 56.400 0.060 0.000 0.777 812 E CB 1.355 31.089 29.700 0.058 0.000 1.108 812 E HN 0.422 nan 8.360 nan 0.000 0.401 813 V N 5.817 125.751 119.914 0.033 0.000 2.415 813 V HA 0.081 4.204 4.120 0.006 0.000 0.267 813 V C 0.370 176.416 176.094 -0.080 0.000 1.042 813 V CA -0.112 62.114 62.300 -0.123 0.000 1.000 813 V CB 0.516 32.139 31.823 -0.334 0.000 1.015 813 V HN 0.716 nan 8.190 nan 0.000 0.478 814 N N 3.968 122.622 118.700 -0.077 0.000 2.282 814 N HA 0.076 4.819 4.740 0.006 0.000 0.240 814 N C 0.515 176.026 175.510 0.000 0.000 1.182 814 N CA 0.004 53.061 53.050 0.012 0.000 0.874 814 N CB 0.505 39.011 38.487 0.031 0.000 1.126 814 N HN 0.824 nan 8.380 nan 0.000 0.516 815 N N -0.025 118.613 118.700 -0.104 0.000 2.416 815 N HA 0.069 4.813 4.740 0.006 0.000 0.267 815 N C -0.456 175.044 175.510 -0.016 0.000 1.294 815 N CA -0.456 52.566 53.050 -0.047 0.000 0.891 815 N CB -0.838 37.608 38.487 -0.069 0.000 1.238 815 N HN -0.092 nan 8.380 nan 0.000 0.508 816 F N 2.220 122.249 119.950 0.133 0.000 2.572 816 F HA 0.233 4.763 4.527 0.006 0.000 0.370 816 F C -1.306 174.545 175.800 0.084 0.000 1.103 816 F CA -1.197 56.888 58.000 0.142 0.000 1.286 816 F CB 0.446 39.563 39.000 0.195 0.000 1.105 816 F HN 0.021 nan 8.300 nan 0.000 0.583 817 P HA 0.123 nan 4.420 nan 0.000 0.278 817 P C -2.361 174.892 177.300 -0.077 0.000 1.238 817 P CA -1.652 61.449 63.100 0.000 0.000 0.794 817 P CB 0.768 32.397 31.700 -0.117 0.000 0.955 818 P HA -0.167 nan 4.420 nan 0.000 0.218 818 P C 1.326 178.151 177.300 -0.792 0.000 1.148 818 P CA 1.597 64.359 63.100 -0.564 0.000 0.822 818 P CB -0.070 31.404 31.700 -0.377 0.000 0.784 819 Q N -0.273 119.266 119.800 -0.436 0.000 2.364 819 Q HA -0.092 4.251 4.340 0.006 0.000 0.209 819 Q C 2.113 177.908 176.000 -0.342 0.000 0.977 819 Q CA 1.671 57.263 55.803 -0.351 0.000 0.885 819 Q CB -0.979 27.629 28.738 -0.216 0.000 0.941 819 Q HN 0.378 nan 8.270 nan 0.000 0.464 820 S N -0.574 114.891 115.700 -0.392 0.000 2.522 820 S HA -0.059 4.414 4.470 0.006 0.000 0.227 820 S C 1.094 175.651 174.600 -0.072 0.000 0.986 820 S CA 0.564 58.582 58.200 -0.304 0.000 0.929 820 S CB -0.340 62.553 63.200 -0.512 0.000 0.769 820 S HN 0.739 nan 8.310 nan 0.000 0.529 821 W N -0.467 120.748 121.300 -0.141 0.000 2.576 821 W HA 0.419 5.079 4.660 0.001 0.000 0.236 821 W C 0.208 176.704 176.519 -0.037 0.000 0.989 821 W CA -0.586 56.702 57.345 -0.095 0.000 1.254 821 W CB -0.290 29.097 29.460 -0.121 0.000 0.857 821 W HN 0.163 nan 8.180 nan 0.000 0.662 822 Q N 0.000 119.473 119.800 -0.545 0.000 2.315 822 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 822 Q CA 0.000 55.562 55.803 -0.401 0.000 1.022 822 Q CB 0.000 28.356 28.738 -0.637 0.000 1.108 822 Q HN 0.000 nan 8.270 nan 0.000 0.481