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 2a7b_1_A DATA FIRST_RESID 703 DATA SEQUENCE MIPSITAYSK NGLKIEFTFE RSNTNPSVTV ITIQASNSTE LDMTDFVFQA DATA SEQUENCE AVPKTFQLQL LSPSSSVVPA FNTGTITQVI KVLNPQKQQL RMRIKLTYNH DATA SEQUENCE KGSAMQDLAE VNNFPPQSWQ 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 703 M HA 0.000 nan 4.480 nan 0.000 0.227 703 M C 0.000 176.309 176.300 0.015 0.000 1.140 703 M CA 0.000 55.312 55.300 0.020 0.000 0.988 703 M CB 0.000 32.609 32.600 0.015 0.000 1.302 704 I N 2.681 123.281 120.570 0.049 0.000 2.315 704 I HA 0.381 4.051 4.170 -0.833 0.000 0.291 704 I C -2.083 174.108 176.117 0.124 0.000 1.006 704 I CA -1.776 59.551 61.300 0.046 0.000 1.265 704 I CB 1.075 39.118 38.000 0.071 0.000 1.387 704 I HN 0.044 nan 8.210 nan 0.000 0.475 705 P HA 0.130 nan 4.420 nan 0.000 0.271 705 P C -0.483 176.991 177.300 0.290 0.000 1.216 705 P CA -0.078 63.097 63.100 0.125 0.000 0.776 705 P CB 0.628 32.367 31.700 0.064 0.000 0.881 706 S N 1.604 117.459 115.700 0.259 0.000 2.614 706 S HA 0.530 4.500 4.470 -0.833 0.000 0.265 706 S C 0.538 175.287 174.600 0.248 0.000 1.303 706 S CA -0.345 58.031 58.200 0.293 0.000 1.000 706 S CB -0.051 63.227 63.200 0.130 0.000 0.935 706 S HN 0.440 nan 8.310 nan 0.000 0.551 707 I N -1.840 118.868 120.570 0.231 0.000 2.969 707 I HA 0.544 4.214 4.170 -0.833 0.000 0.307 707 I C -0.787 175.309 176.117 -0.034 0.000 1.149 707 I CA -0.828 60.531 61.300 0.098 0.000 1.008 707 I CB 2.151 40.214 38.000 0.104 0.000 1.232 707 I HN 0.281 nan 8.210 nan 0.000 0.435 708 T N 3.598 118.105 114.554 -0.078 0.000 2.723 708 T HA 0.425 4.275 4.350 -0.833 0.000 0.297 708 T C 1.000 175.562 174.700 -0.230 0.000 0.925 708 T CA 0.065 62.085 62.100 -0.133 0.000 1.030 708 T CB 1.434 70.248 68.868 -0.089 0.000 0.905 708 T HN 0.769 nan 8.240 nan 0.000 0.502 709 A N 3.830 126.402 122.820 -0.413 0.000 1.970 709 A HA 0.211 4.031 4.320 -0.833 0.000 0.216 709 A C 0.350 177.839 177.584 -0.159 0.000 1.170 709 A CA 0.783 52.490 52.037 -0.550 0.000 0.645 709 A CB -0.038 18.132 19.000 -1.383 0.000 0.816 709 A HN 0.788 nan 8.150 nan 0.000 0.447 710 Y N -1.646 118.523 120.300 -0.218 0.000 2.480 710 Y HA 0.484 4.533 4.550 -0.835 0.000 0.329 710 Y C -1.015 174.840 175.900 -0.075 0.000 1.127 710 Y CA -0.399 57.639 58.100 -0.103 0.000 1.037 710 Y CB 1.418 39.857 38.460 -0.035 0.000 1.320 710 Y HN -0.063 nan 8.280 nan 0.000 0.446 711 S N 6.378 121.781 115.700 -0.496 0.000 2.536 711 S HA 0.540 4.510 4.470 -0.833 0.000 0.246 711 S C -1.841 172.489 174.600 -0.448 0.000 1.077 711 S CA -0.582 57.435 58.200 -0.306 0.000 1.091 711 S CB 0.280 63.381 63.200 -0.165 0.000 1.148 711 S HN 0.720 nan 8.310 nan 0.000 0.447 712 K N 2.855 123.022 120.400 -0.389 0.000 2.572 712 K HA 0.363 4.183 4.320 -0.833 0.000 0.263 712 K C -0.652 175.948 176.600 0.001 0.000 0.932 712 K CA -0.566 55.564 56.287 -0.261 0.000 0.838 712 K CB 0.822 33.050 32.500 -0.454 0.000 1.366 712 K HN 0.520 nan 8.250 nan 0.000 0.425 713 N N 1.497 120.210 118.700 0.021 0.000 2.725 713 N HA -0.215 4.025 4.740 -0.833 0.000 0.249 713 N C 0.480 176.022 175.510 0.053 0.000 1.103 713 N CA 1.716 54.815 53.050 0.082 0.000 0.707 713 N CB -1.316 37.272 38.487 0.169 0.000 1.043 713 N HN 1.081 nan 8.380 nan 0.000 0.553 714 G N -1.611 107.196 108.800 0.012 0.000 2.179 714 G HA2 -0.318 3.142 3.960 -0.833 0.000 0.260 714 G HA3 -0.318 3.142 3.960 -0.833 0.000 0.260 714 G C -0.125 174.748 174.900 -0.045 0.000 0.977 714 G CA 0.538 45.627 45.100 -0.019 0.000 0.641 714 G HN 0.558 nan 8.290 nan 0.000 0.533 715 L N 0.796 122.021 121.223 0.004 0.000 2.282 715 L HA 0.844 4.684 4.340 -0.833 0.000 0.288 715 L C -0.049 176.891 176.870 0.116 0.000 1.033 715 L CA -1.000 53.847 54.840 0.012 0.000 0.807 715 L CB 1.370 43.461 42.059 0.052 0.000 1.209 715 L HN 0.183 nan 8.230 nan 0.000 0.423 716 K N 5.739 126.164 120.400 0.041 0.000 2.324 716 K HA 0.606 4.426 4.320 -0.833 0.000 0.253 716 K C -1.633 174.994 176.600 0.045 0.000 0.932 716 K CA -0.695 55.626 56.287 0.056 0.000 0.799 716 K CB 1.292 33.781 32.500 -0.018 0.000 1.154 716 K HN 0.588 nan 8.250 nan 0.000 0.425 717 I N 3.488 124.110 120.570 0.086 0.000 2.410 717 I HA 0.295 3.966 4.170 -0.833 0.000 0.286 717 I C -0.267 175.812 176.117 -0.063 0.000 1.009 717 I CA -0.570 60.748 61.300 0.030 0.000 1.111 717 I CB 1.578 39.635 38.000 0.096 0.000 1.262 717 I HN 0.686 nan 8.210 nan 0.000 0.443 718 E N 5.164 125.343 120.200 -0.035 0.000 2.191 718 E HA 0.481 4.331 4.350 -0.833 0.000 0.278 718 E C -1.490 175.175 176.600 0.108 0.000 0.972 718 E CA -0.589 55.789 56.400 -0.036 0.000 0.804 718 E CB 2.280 31.963 29.700 -0.028 0.000 1.110 718 E HN 0.156 nan 8.360 nan 0.000 0.394 719 F N 1.264 121.100 119.950 -0.190 0.000 2.444 719 F HA 0.258 5.030 4.527 0.409 0.000 0.342 719 F C 0.801 176.288 175.800 -0.521 0.000 1.121 719 F CA -1.039 56.720 58.000 -0.401 0.000 0.997 719 F CB 1.542 40.243 39.000 -0.499 0.000 1.130 719 F HN 0.182 nan 8.300 nan 0.000 0.454 720 T N 0.329 114.655 114.554 -0.380 0.000 2.885 720 T HA 0.829 4.679 4.350 -0.833 0.000 0.285 720 T C -0.957 173.452 174.700 -0.485 0.000 1.019 720 T CA -0.564 61.351 62.100 -0.308 0.000 1.010 720 T CB 1.470 70.280 68.868 -0.095 0.000 1.022 720 T HN 0.160 nan 8.240 nan 0.000 0.466 721 F N 0.258 120.252 119.950 0.075 0.000 2.551 721 F HA 0.694 4.715 4.527 -0.844 0.000 0.316 721 F C 0.285 176.111 175.800 0.044 0.000 1.089 721 F CA -0.883 57.160 58.000 0.071 0.000 0.915 721 F CB 2.401 41.470 39.000 0.114 0.000 1.186 721 F HN 0.648 nan 8.300 nan 0.000 0.456 722 E N 0.581 120.914 120.200 0.222 0.000 2.356 722 E HA 0.509 4.359 4.350 -0.833 0.000 0.275 722 E C -1.369 175.303 176.600 0.121 0.000 0.904 722 E CA -1.335 55.146 56.400 0.135 0.000 0.757 722 E CB 2.552 32.296 29.700 0.073 0.000 1.232 722 E HN 0.336 nan 8.360 nan 0.000 0.442 723 R N 1.131 121.681 120.500 0.085 0.000 2.390 723 R HA 0.248 4.089 4.340 -0.833 0.000 0.291 723 R C -0.292 176.037 176.300 0.049 0.000 1.070 723 R CA -0.077 56.062 56.100 0.065 0.000 1.014 723 R CB 1.044 31.370 30.300 0.042 0.000 1.007 723 R HN 0.475 nan 8.270 nan 0.000 0.466 724 S N 2.630 118.358 115.700 0.046 0.000 2.560 724 S HA 0.029 3.999 4.470 -0.833 0.000 0.284 724 S C 0.592 175.207 174.600 0.025 0.000 1.327 724 S CA -0.402 57.818 58.200 0.034 0.000 1.055 724 S CB 0.371 63.591 63.200 0.033 0.000 0.868 724 S HN 0.716 nan 8.310 nan 0.000 0.506 725 N N 3.126 121.838 118.700 0.020 0.000 2.446 725 N HA -0.031 4.209 4.740 -0.833 0.000 0.179 725 N C 1.279 176.796 175.510 0.013 0.000 1.054 725 N CA 0.963 54.022 53.050 0.015 0.000 0.905 725 N CB -0.205 38.289 38.487 0.012 0.000 0.973 725 N HN 0.615 nan 8.380 nan 0.000 0.448 726 T N 0.077 114.640 114.554 0.014 0.000 2.939 726 T HA -0.004 3.846 4.350 -0.833 0.000 0.254 726 T C 0.680 175.387 174.700 0.012 0.000 1.041 726 T CA 0.526 62.633 62.100 0.012 0.000 1.142 726 T CB 0.120 68.995 68.868 0.012 0.000 0.874 726 T HN 0.111 nan 8.240 nan 0.000 0.452 727 N N 1.227 119.936 118.700 0.016 0.000 2.519 727 N HA 0.239 4.479 4.740 -0.833 0.000 0.286 727 N C -2.578 172.944 175.510 0.019 0.000 1.079 727 N CA -2.213 50.847 53.050 0.015 0.000 0.878 727 N CB 2.251 40.747 38.487 0.016 0.000 1.375 727 N HN -0.103 nan 8.380 nan 0.000 0.514 728 P HA 0.025 nan 4.420 nan 0.000 0.234 728 P C 0.458 177.772 177.300 0.023 0.000 1.167 728 P CA 0.585 63.696 63.100 0.017 0.000 0.763 728 P CB 0.445 32.151 31.700 0.010 0.000 0.835 729 S N -0.840 114.872 115.700 0.022 0.000 2.593 729 S HA 0.097 4.067 4.470 -0.833 0.000 0.217 729 S C 0.833 175.459 174.600 0.045 0.000 0.966 729 S CA -0.049 58.166 58.200 0.025 0.000 0.914 729 S CB -0.056 63.148 63.200 0.006 0.000 0.776 729 S HN -0.036 nan 8.310 nan 0.000 0.523 730 V N 2.395 122.337 119.914 0.047 0.000 2.427 730 V HA 0.374 3.994 4.120 -0.833 0.000 0.286 730 V C 0.031 176.171 176.094 0.077 0.000 1.034 730 V CA -0.356 61.981 62.300 0.062 0.000 0.893 730 V CB 1.635 33.487 31.823 0.047 0.000 0.982 730 V HN 0.109 nan 8.190 nan 0.000 0.452 731 T N 4.354 118.971 114.554 0.105 0.000 2.797 731 T HA 0.522 4.373 4.350 -0.833 0.000 0.279 731 T C -0.378 174.396 174.700 0.124 0.000 0.991 731 T CA -0.370 61.813 62.100 0.137 0.000 0.979 731 T CB 1.608 70.590 68.868 0.191 0.000 0.943 731 T HN 0.334 nan 8.240 nan 0.000 0.444 732 V N 5.101 125.081 119.914 0.110 0.000 2.350 732 V HA 0.443 4.063 4.120 -0.833 0.000 0.276 732 V C -0.058 176.050 176.094 0.024 0.000 1.028 732 V CA -0.705 61.625 62.300 0.050 0.000 0.860 732 V CB 0.732 32.572 31.823 0.028 0.000 0.990 732 V HN 0.777 nan 8.190 nan 0.000 0.453 733 I N 3.942 124.470 120.570 -0.071 0.000 2.354 733 I HA 0.368 4.038 4.170 -0.833 0.000 0.292 733 I C 0.264 176.198 176.117 -0.305 0.000 0.989 733 I CA -0.112 61.022 61.300 -0.276 0.000 1.188 733 I CB 1.826 39.567 38.000 -0.432 0.000 1.342 733 I HN 0.471 nan 8.210 nan 0.000 0.457 734 T N 7.260 121.630 114.554 -0.306 0.000 2.743 734 T HA 0.547 4.397 4.350 -0.833 0.000 0.292 734 T C -0.008 174.534 174.700 -0.263 0.000 0.972 734 T CA -0.286 61.675 62.100 -0.232 0.000 0.967 734 T CB 0.458 69.239 68.868 -0.144 0.000 0.926 734 T HN 0.250 nan 8.240 nan 0.000 0.459 735 I N 3.252 123.655 120.570 -0.279 0.000 2.428 735 I HA 0.348 4.019 4.170 -0.833 0.000 0.296 735 I C 0.283 176.314 176.117 -0.145 0.000 0.985 735 I CA -0.737 60.441 61.300 -0.203 0.000 1.260 735 I CB 1.018 38.762 38.000 -0.428 0.000 1.389 735 I HN 0.255 nan 8.210 nan 0.000 0.484 736 Q N 5.045 124.797 119.800 -0.080 0.000 2.309 736 Q HA 0.583 4.423 4.340 -0.833 0.000 0.270 736 Q C -0.990 174.948 176.000 -0.103 0.000 1.023 736 Q CA -0.621 55.124 55.803 -0.096 0.000 0.758 736 Q CB 2.409 31.103 28.738 -0.073 0.000 1.247 736 Q HN 0.779 nan 8.270 nan 0.000 0.455 737 A N 2.170 124.888 122.820 -0.171 0.000 2.292 737 A HA 0.745 4.565 4.320 -0.833 0.000 0.319 737 A C -0.044 177.397 177.584 -0.238 0.000 1.206 737 A CA -0.317 51.577 52.037 -0.239 0.000 0.835 737 A CB 0.638 19.350 19.000 -0.479 0.000 1.164 737 A HN 0.712 nan 8.150 nan 0.000 0.505 738 S N 1.558 117.148 115.700 -0.184 0.000 2.632 738 S HA 0.761 4.731 4.470 -0.833 0.000 0.289 738 S C -0.937 173.574 174.600 -0.147 0.000 1.115 738 S CA -0.909 57.202 58.200 -0.149 0.000 0.889 738 S CB 1.745 64.890 63.200 -0.092 0.000 1.116 738 S HN 0.759 nan 8.310 nan 0.000 0.486 739 N N 0.021 118.654 118.700 -0.111 0.000 2.519 739 N HA 0.320 4.560 4.740 -0.833 0.000 0.286 739 N C -0.182 175.306 175.510 -0.037 0.000 1.079 739 N CA -0.326 52.666 53.050 -0.098 0.000 0.878 739 N CB 1.945 40.369 38.487 -0.105 0.000 1.375 739 N HN 0.685 nan 8.380 nan 0.000 0.514 740 S N 0.673 116.347 115.700 -0.044 0.000 2.577 740 S HA 0.096 4.066 4.470 -0.833 0.000 0.219 740 S C 0.833 175.399 174.600 -0.057 0.000 0.962 740 S CA -0.029 58.136 58.200 -0.058 0.000 0.921 740 S CB -0.628 62.530 63.200 -0.069 0.000 0.789 740 S HN 0.658 nan 8.310 nan 0.000 0.497 741 T N -0.435 114.136 114.554 0.028 0.000 2.849 741 T HA 0.405 4.255 4.350 -0.833 0.000 0.276 741 T C 0.584 175.400 174.700 0.192 0.000 0.971 741 T CA -0.702 61.461 62.100 0.105 0.000 0.949 741 T CB 0.864 69.883 68.868 0.252 0.000 1.093 741 T HN 0.194 nan 8.240 nan 0.000 0.545 742 E N -0.242 120.102 120.200 0.240 0.000 2.502 742 E HA 0.229 4.080 4.350 -0.833 0.000 0.194 742 E C -0.140 176.648 176.600 0.312 0.000 1.062 742 E CA 0.200 56.856 56.400 0.427 0.000 0.867 742 E CB -0.050 29.841 29.700 0.319 0.000 0.888 742 E HN 0.419 nan 8.360 nan 0.000 0.510 743 L N 1.210 122.599 121.223 0.276 0.000 2.408 743 L HA 0.290 4.130 4.340 -0.833 0.000 0.268 743 L C -0.562 176.484 176.870 0.293 0.000 0.986 743 L CA -1.164 53.788 54.840 0.187 0.000 0.820 743 L CB 2.083 44.129 42.059 -0.022 0.000 1.303 743 L HN -0.168 nan 8.230 nan 0.000 0.411 744 D N 2.520 123.035 120.400 0.191 0.000 2.423 744 D HA 0.222 4.362 4.640 -0.833 0.000 0.238 744 D C -0.210 176.267 176.300 0.295 0.000 1.142 744 D CA 0.595 54.702 54.000 0.178 0.000 0.884 744 D CB 0.894 41.759 40.800 0.108 0.000 1.199 744 D HN 0.281 nan 8.370 nan 0.000 0.438 745 M N 1.544 121.261 119.600 0.196 0.000 2.061 745 M HA 0.202 4.182 4.480 -0.833 0.000 0.346 745 M C 0.207 176.653 176.300 0.244 0.000 1.112 745 M CA -0.519 54.932 55.300 0.252 0.000 1.021 745 M CB 1.181 33.743 32.600 -0.063 0.000 1.530 745 M HN 0.297 nan 8.290 nan 0.000 0.437 746 T N -2.077 112.652 114.554 0.292 0.000 2.948 746 T HA 0.389 4.239 4.350 -0.833 0.000 0.285 746 T C 0.132 174.982 174.700 0.250 0.000 1.019 746 T CA -0.838 61.395 62.100 0.222 0.000 1.013 746 T CB 1.073 70.035 68.868 0.156 0.000 1.117 746 T HN 0.708 nan 8.240 nan 0.000 0.533 747 D N -0.276 120.236 120.400 0.187 0.000 2.686 747 D HA -0.176 3.964 4.640 -0.833 0.000 0.235 747 D C -0.676 175.739 176.300 0.192 0.000 1.160 747 D CA 0.620 54.712 54.000 0.154 0.000 0.645 747 D CB -1.437 39.425 40.800 0.103 0.000 1.039 747 D HN 0.599 nan 8.370 nan 0.000 0.423 748 F N 0.397 120.413 119.950 0.111 0.000 2.456 748 F HA 0.351 4.367 4.527 -0.852 0.000 0.358 748 F C 0.072 175.937 175.800 0.108 0.000 1.095 748 F CA -0.305 57.774 58.000 0.131 0.000 1.216 748 F CB 0.809 39.844 39.000 0.058 0.000 1.125 748 F HN -0.177 nan 8.300 nan 0.000 0.549 749 V N 8.036 127.669 119.914 -0.467 0.000 2.577 749 V HA 0.266 3.886 4.120 -0.833 0.000 0.303 749 V C -0.959 174.919 176.094 -0.360 0.000 1.042 749 V CA -0.923 61.243 62.300 -0.224 0.000 0.872 749 V CB 1.525 33.275 31.823 -0.122 0.000 0.998 749 V HN 0.656 nan 8.190 nan 0.000 0.423 750 F N 4.491 124.336 119.950 -0.175 0.000 2.408 750 F HA 0.676 4.604 4.527 -0.998 0.000 0.344 750 F C 0.129 175.908 175.800 -0.034 0.000 1.112 750 F CA 0.193 58.152 58.000 -0.068 0.000 1.096 750 F CB 1.164 40.248 39.000 0.140 0.000 1.129 750 F HN 0.521 nan 8.300 nan 0.000 0.486 751 Q N 4.222 123.631 119.800 -0.651 0.000 2.451 751 Q HA 0.851 4.691 4.340 -0.833 0.000 0.281 751 Q C -1.533 174.015 176.000 -0.753 0.000 1.099 751 Q CA -1.441 54.080 55.803 -0.471 0.000 0.806 751 Q CB 2.414 31.002 28.738 -0.249 0.000 1.419 751 Q HN 0.823 nan 8.270 nan 0.000 0.427 752 A N 0.494 123.097 122.820 -0.361 0.000 2.587 752 A HA 0.949 4.769 4.320 -0.833 0.000 0.293 752 A C -1.819 175.720 177.584 -0.075 0.000 1.087 752 A CA -0.353 51.554 52.037 -0.217 0.000 0.692 752 A CB 1.853 20.839 19.000 -0.024 0.000 1.291 752 A HN 0.688 nan 8.150 nan 0.000 0.407 753 A N 0.125 122.918 122.820 -0.045 0.000 2.515 753 A HA 0.842 4.662 4.320 -0.833 0.000 0.298 753 A C -0.507 177.054 177.584 -0.038 0.000 1.059 753 A CA -0.020 51.999 52.037 -0.031 0.000 0.698 753 A CB 1.311 20.290 19.000 -0.035 0.000 1.289 753 A HN 2.300 nan 8.150 nan 0.000 0.404 754 V N -1.105 118.776 119.914 -0.056 0.000 3.074 754 V HA 0.854 4.474 4.120 -0.833 0.000 0.314 754 V C -2.920 173.126 176.094 -0.080 0.000 1.117 754 V CA -2.471 59.733 62.300 -0.159 0.000 1.014 754 V CB 0.970 32.624 31.823 -0.282 0.000 1.057 754 V HN 0.697 nan 8.190 nan 0.000 0.438 755 P HA 0.242 nan 4.420 nan 0.000 0.270 755 P C 0.667 178.091 177.300 0.206 0.000 1.227 755 P CA -0.301 62.842 63.100 0.071 0.000 0.788 755 P CB 0.436 32.200 31.700 0.108 0.000 0.926 756 K N 0.124 120.600 120.400 0.127 0.000 2.127 756 K HA -0.170 3.650 4.320 -0.833 0.000 0.208 756 K C 1.581 178.238 176.600 0.095 0.000 1.047 756 K CA 2.263 58.605 56.287 0.092 0.000 0.927 756 K CB -0.834 31.694 32.500 0.047 0.000 0.716 756 K HN 0.673 nan 8.250 nan 0.000 0.450 757 T N -1.334 113.283 114.554 0.106 0.000 3.113 757 T HA -0.005 3.845 4.350 -0.833 0.000 0.263 757 T C 0.577 175.141 174.700 -0.226 0.000 1.143 757 T CA 0.355 62.393 62.100 -0.103 0.000 1.090 757 T CB -0.191 68.522 68.868 -0.259 0.000 0.922 757 T HN -0.125 nan 8.240 nan 0.000 0.521 758 F N 1.166 121.096 119.950 -0.032 0.000 2.523 758 F HA 0.663 4.708 4.527 -0.802 0.000 0.329 758 F C 0.305 176.095 175.800 -0.017 0.000 1.061 758 F CA -1.277 56.706 58.000 -0.028 0.000 0.967 758 F CB 1.385 40.358 39.000 -0.045 0.000 1.218 758 F HN -0.157 nan 8.300 nan 0.000 0.480 759 Q N 1.588 121.499 119.800 0.185 0.000 2.413 759 Q HA 0.653 4.493 4.340 -0.833 0.000 0.276 759 Q C -1.650 174.413 176.000 0.106 0.000 1.099 759 Q CA -1.008 54.861 55.803 0.110 0.000 0.814 759 Q CB 3.198 31.974 28.738 0.063 0.000 1.379 759 Q HN 0.541 nan 8.270 nan 0.000 0.436 760 L N 1.078 122.345 121.223 0.073 0.000 2.401 760 L HA 0.435 4.275 4.340 -0.833 0.000 0.266 760 L C -1.141 175.758 176.870 0.048 0.000 0.991 760 L CA -0.189 54.687 54.840 0.060 0.000 0.818 760 L CB 2.237 44.327 42.059 0.052 0.000 1.321 760 L HN 0.677 nan 8.230 nan 0.000 0.413 761 Q N 3.344 123.171 119.800 0.045 0.000 2.310 761 Q HA 0.555 4.396 4.340 -0.833 0.000 0.270 761 Q C -1.936 174.088 176.000 0.040 0.000 1.025 761 Q CA -0.737 55.089 55.803 0.038 0.000 0.772 761 Q CB 1.972 30.728 28.738 0.030 0.000 1.253 761 Q HN 0.604 nan 8.270 nan 0.000 0.450 762 L N 5.367 126.619 121.223 0.049 0.000 2.272 762 L HA 0.486 4.326 4.340 -0.833 0.000 0.289 762 L C -1.321 175.575 176.870 0.044 0.000 1.032 762 L CA -0.230 54.648 54.840 0.063 0.000 0.810 762 L CB 1.060 43.183 42.059 0.106 0.000 1.205 762 L HN 0.725 nan 8.230 nan 0.000 0.422 763 L N 2.573 123.812 121.223 0.026 0.000 2.469 763 L HA 0.454 4.294 4.340 -0.833 0.000 0.253 763 L C 0.729 177.613 176.870 0.023 0.000 1.143 763 L CA -0.810 54.040 54.840 0.017 0.000 0.804 763 L CB 1.067 43.126 42.059 -0.000 0.000 1.214 763 L HN 0.583 nan 8.230 nan 0.000 0.476 764 S N 1.338 117.050 115.700 0.020 0.000 2.562 764 S HA 0.189 4.159 4.470 -0.833 0.000 0.281 764 S C -2.111 172.502 174.600 0.022 0.000 1.333 764 S CA -0.815 57.401 58.200 0.027 0.000 1.052 764 S CB 0.493 63.706 63.200 0.021 0.000 0.884 764 S HN 0.385 nan 8.310 nan 0.000 0.506 765 P HA 0.185 nan 4.420 nan 0.000 0.276 765 P C 0.564 177.874 177.300 0.017 0.000 1.244 765 P CA -0.470 62.649 63.100 0.031 0.000 0.801 765 P CB 0.769 32.518 31.700 0.082 0.000 1.006 766 S N 0.197 115.895 115.700 -0.003 0.000 2.423 766 S HA -0.001 3.969 4.470 -0.833 0.000 0.231 766 S C 0.956 175.556 174.600 0.001 0.000 1.014 766 S CA 0.961 59.155 58.200 -0.009 0.000 0.965 766 S CB -0.656 62.527 63.200 -0.028 0.000 0.785 766 S HN 0.830 nan 8.310 nan 0.000 0.495 767 S N -1.104 114.603 115.700 0.011 0.000 2.703 767 S HA 0.580 4.550 4.470 -0.833 0.000 0.273 767 S C -0.354 174.283 174.600 0.061 0.000 1.178 767 S CA -0.281 57.934 58.200 0.025 0.000 0.838 767 S CB 0.864 64.066 63.200 0.004 0.000 1.178 767 S HN 0.039 nan 8.310 nan 0.000 0.494 768 S N -0.101 115.645 115.700 0.077 0.000 2.650 768 S HA 0.449 4.419 4.470 -0.833 0.000 0.240 768 S C -0.669 174.017 174.600 0.143 0.000 1.007 768 S CA -0.153 58.131 58.200 0.140 0.000 0.984 768 S CB 0.333 63.608 63.200 0.124 0.000 0.910 768 S HN 0.624 nan 8.310 nan 0.000 0.509 769 V N 2.177 122.127 119.914 0.060 0.000 2.531 769 V HA 0.424 4.044 4.120 -0.833 0.000 0.301 769 V C -0.418 175.637 176.094 -0.065 0.000 1.034 769 V CA -0.768 61.554 62.300 0.037 0.000 0.865 769 V CB 1.917 33.763 31.823 0.038 0.000 0.995 769 V HN 0.060 nan 8.190 nan 0.000 0.424 770 V N 7.289 127.124 119.914 -0.131 0.000 2.334 770 V HA 0.317 3.938 4.120 -0.833 0.000 0.267 770 V C -2.037 174.002 176.094 -0.091 0.000 1.040 770 V CA -1.698 60.467 62.300 -0.225 0.000 0.866 770 V CB 1.029 32.595 31.823 -0.429 0.000 1.019 770 V HN 0.706 nan 8.190 nan 0.000 0.468 771 P HA 0.289 nan 4.420 nan 0.000 0.275 771 P C -0.087 177.240 177.300 0.044 0.000 1.228 771 P CA -0.136 62.965 63.100 0.001 0.000 0.786 771 P CB 1.023 32.720 31.700 -0.004 0.000 0.927 772 A N 2.641 125.523 122.820 0.103 0.000 2.492 772 A HA 0.231 4.052 4.320 -0.833 0.000 0.236 772 A C 0.376 178.156 177.584 0.327 0.000 1.078 772 A CA -0.016 52.156 52.037 0.225 0.000 0.773 772 A CB -1.280 17.878 19.000 0.263 0.000 1.023 772 A HN 0.662 nan 8.150 nan 0.000 0.504 773 F N -0.736 119.216 119.950 0.004 0.000 2.988 773 F HA -0.292 3.735 4.527 -0.834 0.000 0.287 773 F C 0.797 176.588 175.800 -0.015 0.000 0.781 773 F CA 0.987 58.986 58.000 -0.002 0.000 1.221 773 F CB -1.920 37.080 39.000 0.001 0.000 1.392 773 F HN 0.898 nan 8.300 nan 0.000 0.425 774 N N -1.587 117.171 118.700 0.096 0.000 2.725 774 N HA -0.245 3.995 4.740 -0.833 0.000 0.249 774 N C 0.829 176.364 175.510 0.041 0.000 1.103 774 N CA 0.833 53.901 53.050 0.031 0.000 0.707 774 N CB -0.942 37.545 38.487 -0.001 0.000 1.043 774 N HN 0.645 nan 8.380 nan 0.000 0.553 775 T N -3.541 111.049 114.554 0.060 0.000 3.148 775 T HA 0.418 4.268 4.350 -0.833 0.000 0.253 775 T C 0.996 175.699 174.700 0.005 0.000 1.134 775 T CA 0.581 62.704 62.100 0.039 0.000 1.051 775 T CB 0.608 69.500 68.868 0.039 0.000 0.959 775 T HN 0.601 nan 8.240 nan 0.000 0.525 776 G N 0.179 108.972 108.800 -0.012 0.000 2.321 776 G HA2 0.478 3.939 3.960 -0.833 0.000 0.296 776 G HA3 0.478 3.939 3.960 -0.833 0.000 0.296 776 G C -1.049 173.817 174.900 -0.057 0.000 1.287 776 G CA -0.252 44.829 45.100 -0.031 0.000 0.846 776 G HN 0.751 nan 8.290 nan 0.000 0.508 777 T N -2.266 112.244 114.554 -0.073 0.000 2.865 777 T HA 0.754 4.604 4.350 -0.833 0.000 0.294 777 T C -0.641 173.985 174.700 -0.124 0.000 1.119 777 T CA -0.766 61.268 62.100 -0.111 0.000 1.007 777 T CB 1.757 70.565 68.868 -0.100 0.000 1.225 777 T HN 0.671 nan 8.240 nan 0.000 0.515 778 I N 1.610 122.071 120.570 -0.181 0.000 2.353 778 I HA 0.405 4.076 4.170 -0.833 0.000 0.293 778 I C 0.050 176.085 176.117 -0.136 0.000 0.992 778 I CA -0.640 60.565 61.300 -0.158 0.000 1.268 778 I CB 1.815 39.680 38.000 -0.226 0.000 1.387 778 I HN 0.703 nan 8.210 nan 0.000 0.478 779 T N 5.957 120.453 114.554 -0.097 0.000 2.823 779 T HA 0.466 4.317 4.350 -0.833 0.000 0.279 779 T C -0.656 173.989 174.700 -0.093 0.000 0.998 779 T CA -0.614 61.426 62.100 -0.098 0.000 0.994 779 T CB 1.764 70.586 68.868 -0.076 0.000 0.960 779 T HN 0.561 nan 8.240 nan 0.000 0.448 780 Q N 1.822 121.542 119.800 -0.133 0.000 2.353 780 Q HA 0.580 4.420 4.340 -0.833 0.000 0.275 780 Q C -1.988 173.910 176.000 -0.171 0.000 1.029 780 Q CA -0.645 55.083 55.803 -0.126 0.000 0.848 780 Q CB 1.939 30.600 28.738 -0.129 0.000 1.390 780 Q HN 0.474 nan 8.270 nan 0.000 0.401 781 V N 4.835 124.680 119.914 -0.116 0.000 2.472 781 V HA 0.543 4.163 4.120 -0.833 0.000 0.290 781 V C -0.273 175.765 176.094 -0.094 0.000 1.037 781 V CA -0.449 61.780 62.300 -0.118 0.000 0.908 781 V CB 1.434 33.214 31.823 -0.071 0.000 0.985 781 V HN 0.618 nan 8.190 nan 0.000 0.454 782 I N 4.280 124.777 120.570 -0.122 0.000 2.465 782 I HA 0.541 4.211 4.170 -0.833 0.000 0.291 782 I C -0.278 175.817 176.117 -0.037 0.000 1.014 782 I CA -0.800 60.465 61.300 -0.057 0.000 1.093 782 I CB 1.691 39.651 38.000 -0.066 0.000 1.267 782 I HN 0.442 nan 8.210 nan 0.000 0.431 783 K N 5.074 125.477 120.400 0.004 0.000 2.182 783 K HA 0.719 4.539 4.320 -0.833 0.000 0.262 783 K C -1.121 175.508 176.600 0.048 0.000 0.957 783 K CA -0.813 55.490 56.287 0.026 0.000 0.842 783 K CB 2.841 35.358 32.500 0.027 0.000 1.099 783 K HN 0.319 nan 8.250 nan 0.000 0.438 784 V N 3.832 123.789 119.914 0.072 0.000 2.487 784 V HA 0.265 3.885 4.120 -0.833 0.000 0.298 784 V C -0.897 175.271 176.094 0.123 0.000 1.028 784 V CA -0.998 61.365 62.300 0.104 0.000 0.860 784 V CB 1.484 33.370 31.823 0.105 0.000 0.991 784 V HN 0.549 nan 8.190 nan 0.000 0.427 785 L N 4.784 126.083 121.223 0.126 0.000 2.272 785 L HA 0.633 4.473 4.340 -0.833 0.000 0.289 785 L C -0.153 176.766 176.870 0.081 0.000 1.032 785 L CA 0.261 55.153 54.840 0.087 0.000 0.810 785 L CB 1.167 43.257 42.059 0.052 0.000 1.205 785 L HN 0.669 nan 8.230 nan 0.000 0.422 786 N N 6.363 125.075 118.700 0.020 0.000 2.841 786 N HA 0.424 4.664 4.740 -0.833 0.000 0.257 786 N C -2.209 173.207 175.510 -0.157 0.000 1.396 786 N CA -1.937 51.023 53.050 -0.150 0.000 0.823 786 N CB 1.149 39.651 38.487 0.025 0.000 1.162 786 N HN 0.346 nan 8.380 nan 0.000 0.503 787 P HA -0.073 nan 4.420 nan 0.000 0.221 787 P C 0.310 177.537 177.300 -0.121 0.000 1.150 787 P CA 1.155 64.189 63.100 -0.109 0.000 0.800 787 P CB 0.470 32.114 31.700 -0.093 0.000 0.787 788 Q N -0.435 119.246 119.800 -0.199 0.000 2.204 788 Q HA 0.147 3.988 4.340 -0.833 0.000 0.209 788 Q C -0.034 175.894 176.000 -0.119 0.000 0.861 788 Q CA -0.286 55.425 55.803 -0.155 0.000 0.971 788 Q CB 0.062 28.691 28.738 -0.181 0.000 1.095 788 Q HN 0.167 nan 8.270 nan 0.000 0.486 789 K N 1.430 121.776 120.400 -0.091 0.000 3.078 789 K HA -0.196 3.624 4.320 -0.833 0.000 0.261 789 K C -0.313 176.337 176.600 0.084 0.000 0.947 789 K CA 0.497 56.809 56.287 0.041 0.000 0.702 789 K CB -0.744 31.803 32.500 0.079 0.000 1.318 789 K HN 0.323 nan 8.250 nan 0.000 0.473 790 Q N 0.697 120.441 119.800 -0.094 0.000 2.382 790 Q HA 0.080 3.921 4.340 -0.833 0.000 0.229 790 Q C 0.359 176.286 176.000 -0.122 0.000 1.006 790 Q CA -0.034 55.711 55.803 -0.097 0.000 0.916 790 Q CB 0.599 29.231 28.738 -0.178 0.000 1.235 790 Q HN 0.321 nan 8.270 nan 0.000 0.512 791 Q N 1.250 120.721 119.800 -0.548 0.000 2.297 791 Q HA 0.140 3.981 4.340 -0.833 0.000 0.267 791 Q C -0.795 174.767 176.000 -0.730 0.000 1.006 791 Q CA -0.365 54.561 55.803 -1.462 0.000 0.896 791 Q CB 0.433 28.445 28.738 -1.210 0.000 1.186 791 Q HN 0.381 nan 8.270 nan 0.000 0.392 792 L N 5.442 126.109 121.223 -0.927 0.000 2.380 792 L HA 0.324 4.164 4.340 -0.833 0.000 0.273 792 L C -0.690 175.783 176.870 -0.663 0.000 1.138 792 L CA 0.610 55.005 54.840 -0.740 0.000 0.832 792 L CB 0.579 42.239 42.059 -0.666 0.000 1.124 792 L HN 0.793 nan 8.230 nan 0.000 0.454 793 R N 4.586 124.719 120.500 -0.612 0.000 2.764 793 R HA 0.827 4.667 4.340 -0.833 0.000 0.270 793 R C -1.437 174.778 176.300 -0.141 0.000 1.014 793 R CA -0.961 55.060 56.100 -0.131 0.000 0.904 793 R CB 1.484 31.748 30.300 -0.060 0.000 1.236 793 R HN 0.668 nan 8.270 nan 0.000 0.466 794 M N 1.001 120.713 119.600 0.186 0.000 2.465 794 M HA 0.452 4.432 4.480 -0.833 0.000 0.284 794 M C -1.749 174.643 176.300 0.153 0.000 1.212 794 M CA -0.785 54.613 55.300 0.163 0.000 0.910 794 M CB 2.857 35.709 32.600 0.420 0.000 1.725 794 M HN 0.804 nan 8.290 nan 0.000 0.477 795 R N 4.249 124.791 120.500 0.070 0.000 2.387 795 R HA 0.739 4.579 4.340 -0.833 0.000 0.314 795 R C -1.162 175.134 176.300 -0.008 0.000 0.958 795 R CA -0.521 55.601 56.100 0.036 0.000 0.846 795 R CB 1.146 31.445 30.300 -0.002 0.000 1.147 795 R HN 0.761 nan 8.270 nan 0.000 0.447 796 I N -0.188 120.367 120.570 -0.024 0.000 2.693 796 I HA 0.596 4.266 4.170 -0.833 0.000 0.303 796 I C -1.160 174.827 176.117 -0.216 0.000 1.025 796 I CA -0.919 60.270 61.300 -0.185 0.000 1.086 796 I CB 2.088 40.027 38.000 -0.102 0.000 1.268 796 I HN 0.472 nan 8.210 nan 0.000 0.440 797 K N 5.977 126.165 120.400 -0.353 0.000 2.471 797 K HA 0.630 4.450 4.320 -0.833 0.000 0.252 797 K C -1.993 174.412 176.600 -0.325 0.000 0.938 797 K CA -0.635 55.493 56.287 -0.265 0.000 0.796 797 K CB 1.899 34.274 32.500 -0.209 0.000 1.161 797 K HN 0.787 nan 8.250 nan 0.000 0.425 798 L N 3.394 124.465 121.223 -0.254 0.000 2.333 798 L HA 0.507 4.347 4.340 -0.833 0.000 0.280 798 L C -0.688 176.070 176.870 -0.187 0.000 1.004 798 L CA -0.807 53.877 54.840 -0.260 0.000 0.820 798 L CB 2.130 44.072 42.059 -0.196 0.000 1.247 798 L HN 0.649 nan 8.230 nan 0.000 0.416 799 T N 2.149 116.538 114.554 -0.275 0.000 2.881 799 T HA 0.727 4.577 4.350 -0.833 0.000 0.290 799 T C -1.169 173.466 174.700 -0.108 0.000 1.000 799 T CA -0.604 61.377 62.100 -0.198 0.000 0.978 799 T CB 1.460 70.222 68.868 -0.178 0.000 0.997 799 T HN 0.546 nan 8.240 nan 0.000 0.443 800 Y N 0.060 120.288 120.300 -0.121 0.000 2.741 800 Y HA 0.663 4.712 4.550 -0.835 0.000 0.339 800 Y C -1.485 174.458 175.900 0.071 0.000 1.226 800 Y CA -1.498 56.607 58.100 0.007 0.000 1.072 800 Y CB 0.807 39.375 38.460 0.179 0.000 1.331 800 Y HN 0.317 nan 8.280 nan 0.000 0.453 801 N N 0.961 119.816 118.700 0.258 0.000 2.405 801 N HA 0.363 4.603 4.740 -0.833 0.000 0.299 801 N C -1.726 174.018 175.510 0.391 0.000 1.075 801 N CA -0.547 52.613 53.050 0.184 0.000 0.884 801 N CB 1.384 39.949 38.487 0.130 0.000 1.194 801 N HN 0.856 nan 8.380 nan 0.000 0.491 802 H N 1.003 120.166 119.070 0.155 0.000 3.026 802 H HA 0.108 4.166 4.556 -0.829 0.000 0.352 802 H C -0.545 174.848 175.328 0.109 0.000 1.090 802 H CA -0.427 55.739 56.048 0.197 0.000 1.268 802 H CB 0.857 30.812 29.762 0.321 0.000 1.816 802 H HN 0.529 nan 8.280 nan 0.000 0.518 803 K N 2.851 123.096 120.400 -0.258 0.000 3.016 803 K HA -0.249 3.571 4.320 -0.833 0.000 0.262 803 K C 0.873 177.441 176.600 -0.053 0.000 1.043 803 K CA 0.911 57.086 56.287 -0.188 0.000 0.761 803 K CB -1.621 30.753 32.500 -0.211 0.000 1.230 803 K HN 1.066 nan 8.250 nan 0.000 0.485 804 G N -1.074 107.722 108.800 -0.007 0.000 2.199 804 G HA2 -0.333 3.127 3.960 -0.833 0.000 0.254 804 G HA3 -0.333 3.127 3.960 -0.833 0.000 0.254 804 G C 0.105 175.013 174.900 0.014 0.000 0.982 804 G CA 0.409 45.514 45.100 0.009 0.000 0.632 804 G HN 0.396 nan 8.290 nan 0.000 0.529 805 S N 0.349 116.060 115.700 0.018 0.000 2.565 805 S HA 0.753 4.723 4.470 -0.833 0.000 0.290 805 S C 0.485 175.078 174.600 -0.012 0.000 1.150 805 S CA 0.175 58.378 58.200 0.005 0.000 1.058 805 S CB 1.773 64.976 63.200 0.005 0.000 1.032 805 S HN 1.497 nan 8.310 nan 0.000 0.510 806 A N 4.196 126.992 122.820 -0.040 0.000 2.404 806 A HA 0.529 4.349 4.320 -0.833 0.000 0.273 806 A C -0.072 177.418 177.584 -0.156 0.000 1.144 806 A CA -0.203 51.782 52.037 -0.087 0.000 0.806 806 A CB -0.212 18.747 19.000 -0.068 0.000 1.080 806 A HN 0.665 nan 8.150 nan 0.000 0.509 807 M N 1.807 121.216 119.600 -0.318 0.000 2.508 807 M HA 0.550 4.530 4.480 -0.833 0.000 0.327 807 M C -0.328 175.704 176.300 -0.447 0.000 1.160 807 M CA -0.225 54.801 55.300 -0.457 0.000 0.980 807 M CB 1.358 33.385 32.600 -0.956 0.000 1.693 807 M HN 0.856 nan 8.290 nan 0.000 0.452 808 Q N 1.253 120.893 119.800 -0.265 0.000 2.320 808 Q HA 0.472 4.312 4.340 -0.833 0.000 0.272 808 Q C -2.216 173.735 176.000 -0.082 0.000 1.023 808 Q CA -0.409 55.287 55.803 -0.178 0.000 0.855 808 Q CB 2.656 31.314 28.738 -0.133 0.000 1.367 808 Q HN 0.691 nan 8.270 nan 0.000 0.406 809 D N 2.646 123.016 120.400 -0.049 0.000 2.857 809 D HA 0.454 4.594 4.640 -0.833 0.000 0.227 809 D C -1.519 174.767 176.300 -0.024 0.000 1.192 809 D CA -0.353 53.659 54.000 0.020 0.000 0.857 809 D CB 1.711 42.603 40.800 0.154 0.000 1.645 809 D HN 0.411 nan 8.370 nan 0.000 0.482 810 L N 1.860 123.088 121.223 0.009 0.000 2.329 810 L HA 0.892 4.732 4.340 -0.833 0.000 0.279 810 L C -0.171 176.733 176.870 0.056 0.000 1.014 810 L CA -0.665 54.170 54.840 -0.008 0.000 0.814 810 L CB 0.938 42.988 42.059 -0.015 0.000 1.257 810 L HN 0.611 nan 8.230 nan 0.000 0.424 811 A N 3.213 126.068 122.820 0.058 0.000 2.587 811 A HA 0.693 4.513 4.320 -0.833 0.000 0.293 811 A C -0.910 176.725 177.584 0.084 0.000 1.087 811 A CA -0.638 51.470 52.037 0.118 0.000 0.692 811 A CB 1.775 20.944 19.000 0.282 0.000 1.291 811 A HN 0.702 nan 8.150 nan 0.000 0.407 812 E N 0.038 120.286 120.200 0.080 0.000 2.214 812 E HA 0.536 4.386 4.350 -0.833 0.000 0.274 812 E C -1.189 175.460 176.600 0.082 0.000 0.977 812 E CA -0.771 55.676 56.400 0.078 0.000 0.827 812 E CB 2.157 31.891 29.700 0.056 0.000 1.130 812 E HN 0.320 nan 8.360 nan 0.000 0.394 813 V N 3.584 123.571 119.914 0.122 0.000 2.304 813 V HA 0.197 3.817 4.120 -0.833 0.000 0.278 813 V C -0.095 176.098 176.094 0.164 0.000 1.018 813 V CA -0.666 61.669 62.300 0.059 0.000 0.814 813 V CB 0.788 32.617 31.823 0.010 0.000 1.021 813 V HN 0.628 nan 8.190 nan 0.000 0.440 814 N N 3.431 122.182 118.700 0.084 0.000 2.238 814 N HA 0.064 4.304 4.740 -0.833 0.000 0.235 814 N C 0.617 176.202 175.510 0.124 0.000 1.209 814 N CA -0.004 53.130 53.050 0.139 0.000 0.879 814 N CB 0.586 39.120 38.487 0.078 0.000 1.136 814 N HN 0.778 nan 8.380 nan 0.000 0.517 815 N N 0.204 118.926 118.700 0.037 0.000 2.389 815 N HA 0.064 4.304 4.740 -0.833 0.000 0.260 815 N C -0.516 175.021 175.510 0.045 0.000 1.191 815 N CA -0.426 52.643 53.050 0.032 0.000 0.885 815 N CB -0.658 37.812 38.487 -0.029 0.000 1.162 815 N HN -0.111 nan 8.380 nan 0.000 0.512 816 F N 2.359 122.427 119.950 0.197 0.000 2.529 816 F HA 0.270 4.163 4.527 -1.055 0.000 0.365 816 F C -1.448 174.470 175.800 0.198 0.000 1.102 816 F CA -1.510 56.625 58.000 0.225 0.000 1.271 816 F CB 0.442 39.619 39.000 0.295 0.000 1.120 816 F HN 0.013 nan 8.300 nan 0.000 0.579 817 P HA 0.095 nan 4.420 nan 0.000 0.271 817 P C -2.372 174.818 177.300 -0.183 0.000 1.216 817 P CA -1.510 61.586 63.100 -0.006 0.000 0.776 817 P CB 0.751 32.376 31.700 -0.125 0.000 0.881 818 P HA -0.205 nan 4.420 nan 0.000 0.217 818 P C 1.383 178.057 177.300 -1.044 0.000 1.148 818 P CA 1.718 64.190 63.100 -1.046 0.000 0.834 818 P CB -0.113 31.222 31.700 -0.610 0.000 0.783 819 Q N -0.710 118.771 119.800 -0.531 0.000 2.364 819 Q HA -0.096 3.744 4.340 -0.833 0.000 0.209 819 Q C 2.013 177.810 176.000 -0.338 0.000 0.977 819 Q CA 1.660 57.243 55.803 -0.367 0.000 0.885 819 Q CB -1.039 27.571 28.738 -0.214 0.000 0.941 819 Q HN 0.378 nan 8.270 nan 0.000 0.464 820 S N -0.916 114.535 115.700 -0.416 0.000 2.527 820 S HA -0.019 3.951 4.470 -0.833 0.000 0.222 820 S C 0.880 175.481 174.600 0.000 0.000 0.985 820 S CA 0.195 58.244 58.200 -0.251 0.000 0.921 820 S CB -0.284 62.621 63.200 -0.492 0.000 0.772 820 S HN 0.711 nan 8.310 nan 0.000 0.529 821 W N -0.255 121.018 121.300 -0.045 0.000 1.807 821 W HA 0.475 4.623 4.660 -0.854 0.000 0.251 821 W C -0.202 176.320 176.519 0.006 0.000 0.848 821 W CA -0.678 56.668 57.345 0.002 0.000 1.157 821 W CB -0.335 29.140 29.460 0.026 0.000 0.992 821 W HN 0.180 nan 8.180 nan 0.000 0.506 822 Q N 0.000 119.642 119.800 -0.263 0.000 2.315 822 Q HA 0.000 3.840 4.340 -0.833 0.000 0.214 822 Q CA 0.000 55.685 55.803 -0.197 0.000 1.022 822 Q CB 0.000 28.470 28.738 -0.446 0.000 1.108 822 Q HN 0.000 nan 8.270 nan 0.000 0.481