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 2qfe_1_A DATA FIRST_RESID 675 DATA SEQUENCE HSSGLVPRGS PYTLSKRING KWSGQSAGGC GNFQETHKNN PIYQFHIEKT DATA SEQUENCE GPLLIELRGP RQYSVGFEVV TVSTLGDPGP HGFLRKSSGD YRCGFCYLEL DATA SEQUENCE ENIPSGIFNI IPSTFLPKQE GPFFLDFNSI IPIKITQLQ 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 675 H HA 0.000 nan 4.556 nan 0.000 0.296 675 H C 0.000 175.321 175.328 -0.012 0.000 0.993 675 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 675 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 676 S N 1.193 116.959 115.700 0.111 0.000 2.596 676 S HA 0.614 5.081 4.470 -0.006 0.000 0.262 676 S C 0.346 174.954 174.600 0.014 0.000 1.218 676 S CA -0.596 57.621 58.200 0.029 0.000 0.998 676 S CB 1.032 64.220 63.200 -0.020 0.000 1.060 676 S HN 0.439 nan 8.310 nan 0.000 0.552 677 S N -0.872 114.805 115.700 -0.038 0.000 2.648 677 S HA 0.760 5.226 4.470 -0.006 0.000 0.305 677 S C 0.658 175.193 174.600 -0.108 0.000 1.094 677 S CA -0.476 57.693 58.200 -0.051 0.000 0.983 677 S CB 1.339 64.516 63.200 -0.038 0.000 1.101 677 S HN 0.992 nan 8.310 nan 0.000 0.514 678 G N 0.260 109.001 108.800 -0.098 0.000 2.624 678 G HA2 0.536 4.493 3.960 -0.006 0.000 0.217 678 G HA3 0.536 4.493 3.960 -0.006 0.000 0.217 678 G C -0.927 173.911 174.900 -0.104 0.000 1.506 678 G CA -0.588 44.438 45.100 -0.124 0.000 1.072 678 G HN 0.555 nan 8.290 nan 0.000 0.568 679 L N 0.646 121.817 121.223 -0.087 0.000 2.337 679 L HA 0.459 4.796 4.340 -0.006 0.000 0.269 679 L C -0.909 175.919 176.870 -0.070 0.000 1.018 679 L CA -0.476 54.316 54.840 -0.079 0.000 0.876 679 L CB 1.597 43.605 42.059 -0.084 0.000 1.236 679 L HN 0.031 nan 8.230 nan 0.000 0.436 680 V N 2.963 122.844 119.914 -0.055 0.000 2.656 680 V HA 0.479 4.596 4.120 -0.006 0.000 0.307 680 V C -1.951 174.126 176.094 -0.029 0.000 1.051 680 V CA -1.598 60.679 62.300 -0.039 0.000 0.893 680 V CB 2.102 33.915 31.823 -0.017 0.000 0.999 680 V HN 0.537 nan 8.190 nan 0.000 0.426 681 P HA 0.198 nan 4.420 nan 0.000 0.267 681 P C -0.141 177.154 177.300 -0.009 0.000 1.200 681 P CA -0.323 62.766 63.100 -0.020 0.000 0.772 681 P CB 0.381 32.072 31.700 -0.016 0.000 0.855 682 R N 1.602 122.094 120.500 -0.013 0.000 2.522 682 R HA 0.230 4.566 4.340 -0.006 0.000 0.284 682 R C 1.284 177.581 176.300 -0.005 0.000 1.032 682 R CA 1.183 57.278 56.100 -0.009 0.000 1.049 682 R CB -0.390 29.903 30.300 -0.012 0.000 0.956 682 R HN 0.929 nan 8.270 nan 0.000 0.422 683 G N 1.901 110.700 108.800 -0.001 0.000 2.143 683 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.249 683 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.249 683 G C 0.296 175.197 174.900 0.001 0.000 0.981 683 G CA 0.557 45.656 45.100 -0.002 0.000 0.665 683 G HN 0.652 nan 8.290 nan 0.000 0.528 684 S N 0.642 116.351 115.700 0.015 0.000 2.563 684 S HA 0.367 4.834 4.470 -0.006 0.000 0.284 684 S C 0.299 174.905 174.600 0.010 0.000 1.331 684 S CA 0.026 58.247 58.200 0.035 0.000 1.047 684 S CB 0.832 64.082 63.200 0.083 0.000 0.859 684 S HN 0.156 nan 8.310 nan 0.000 0.514 685 P HA -0.042 nan 4.420 nan 0.000 0.221 685 P C -0.541 176.636 177.300 -0.206 0.000 1.145 685 P CA 1.055 64.073 63.100 -0.136 0.000 0.795 685 P CB -0.120 31.450 31.700 -0.215 0.000 0.775 686 Y N 0.670 120.962 120.300 -0.015 0.000 2.556 686 Y HA 0.117 4.663 4.550 -0.006 0.000 0.352 686 Y C 1.853 177.745 175.900 -0.014 0.000 1.006 686 Y CA 0.051 58.143 58.100 -0.014 0.000 1.277 686 Y CB -0.021 38.429 38.460 -0.018 0.000 1.136 686 Y HN -0.074 nan 8.280 nan 0.000 0.523 687 T N -0.095 114.508 114.554 0.082 0.000 3.100 687 T HA 0.258 4.604 4.350 -0.006 0.000 0.253 687 T C 0.240 174.972 174.700 0.054 0.000 1.118 687 T CA 0.252 62.380 62.100 0.048 0.000 1.058 687 T CB 0.011 68.888 68.868 0.015 0.000 0.953 687 T HN 0.314 nan 8.240 nan 0.000 0.515 688 L N 0.841 122.111 121.223 0.078 0.000 2.381 688 L HA 0.693 5.029 4.340 -0.006 0.000 0.268 688 L C -0.562 176.342 176.870 0.057 0.000 0.997 688 L CA -0.917 53.958 54.840 0.058 0.000 0.818 688 L CB 2.364 44.455 42.059 0.054 0.000 1.310 688 L HN 0.018 nan 8.230 nan 0.000 0.416 689 S N 2.471 118.189 115.700 0.030 0.000 2.776 689 S HA 0.365 4.832 4.470 -0.006 0.000 0.284 689 S C -1.067 173.538 174.600 0.008 0.000 1.160 689 S CA -0.674 57.531 58.200 0.008 0.000 1.051 689 S CB 0.974 64.166 63.200 -0.013 0.000 1.037 689 S HN 0.601 nan 8.310 nan 0.000 0.485 690 K N 3.711 124.120 120.400 0.015 0.000 2.339 690 K HA 0.445 4.761 4.320 -0.006 0.000 0.264 690 K C -0.387 176.208 176.600 -0.008 0.000 0.986 690 K CA -0.719 55.560 56.287 -0.013 0.000 0.866 690 K CB 0.887 33.337 32.500 -0.083 0.000 1.103 690 K HN 0.646 nan 8.250 nan 0.000 0.441 691 R N 5.152 125.635 120.500 -0.029 0.000 2.346 691 R HA 0.325 4.662 4.340 -0.006 0.000 0.311 691 R C -0.813 175.481 176.300 -0.010 0.000 0.983 691 R CA -0.610 55.484 56.100 -0.010 0.000 0.880 691 R CB 0.681 30.952 30.300 -0.048 0.000 1.100 691 R HN 0.463 nan 8.270 nan 0.000 0.453 692 I N 4.033 124.614 120.570 0.018 0.000 2.377 692 I HA 0.227 4.393 4.170 -0.006 0.000 0.293 692 I C -0.416 175.752 176.117 0.085 0.000 0.987 692 I CA -1.169 60.118 61.300 -0.021 0.000 1.185 692 I CB 1.244 39.117 38.000 -0.212 0.000 1.341 692 I HN 0.738 nan 8.210 nan 0.000 0.455 693 N N 3.915 122.659 118.700 0.073 0.000 2.392 693 N HA 0.779 5.516 4.740 -0.006 0.000 0.283 693 N C -0.401 174.911 175.510 -0.330 0.000 1.003 693 N CA -0.508 52.499 53.050 -0.071 0.000 0.892 693 N CB 2.121 40.661 38.487 0.088 0.000 1.193 693 N HN 0.694 nan 8.380 nan 0.000 0.487 694 G N 0.719 108.993 108.800 -0.876 0.000 3.022 694 G HA2 0.724 4.680 3.960 -0.006 0.000 0.284 694 G HA3 0.724 4.680 3.960 -0.006 0.000 0.284 694 G C -1.642 172.341 174.900 -1.529 0.000 1.375 694 G CA -1.052 43.385 45.100 -1.105 0.000 0.902 694 G HN 0.859 nan 8.290 nan 0.000 0.538 695 K N -1.485 118.236 120.400 -1.132 0.000 2.579 695 K HA 0.410 4.726 4.320 -0.006 0.000 0.284 695 K C -1.799 174.645 176.600 -0.259 0.000 0.990 695 K CA -1.069 54.800 56.287 -0.696 0.000 0.880 695 K CB 1.753 34.062 32.500 -0.317 0.000 1.488 695 K HN 0.471 nan 8.250 nan 0.000 0.425 696 W N 1.325 122.781 121.300 0.260 0.000 2.361 696 W HA 0.511 5.167 4.660 -0.007 0.000 0.309 696 W C -0.267 176.322 176.519 0.116 0.000 1.122 696 W CA -0.561 56.913 57.345 0.215 0.000 1.208 696 W CB 1.743 31.330 29.460 0.213 0.000 1.246 696 W HN 0.614 nan 8.180 nan 0.000 0.490 697 S N 1.470 117.327 115.700 0.262 0.000 2.536 697 S HA 0.634 5.100 4.470 -0.006 0.000 0.271 697 S C 0.455 175.125 174.600 0.117 0.000 1.134 697 S CA 0.453 58.745 58.200 0.153 0.000 0.897 697 S CB 1.014 64.266 63.200 0.087 0.000 1.094 697 S HN 0.966 nan 8.310 nan 0.000 0.473 698 G N 4.176 113.028 108.800 0.086 0.000 2.672 698 G HA2 -0.415 3.542 3.960 -0.006 0.000 0.324 698 G HA3 -0.415 3.542 3.960 -0.006 0.000 0.324 698 G C 0.803 175.739 174.900 0.059 0.000 1.286 698 G CA 1.272 46.407 45.100 0.057 0.000 1.004 698 G HN 1.305 nan 8.290 nan 0.000 0.548 699 Q N 0.266 120.095 119.800 0.048 0.000 2.488 699 Q HA 0.175 4.511 4.340 -0.006 0.000 0.211 699 Q C 2.275 178.313 176.000 0.064 0.000 0.967 699 Q CA 2.255 58.084 55.803 0.042 0.000 0.926 699 Q CB -0.148 28.607 28.738 0.029 0.000 0.992 699 Q HN 1.059 nan 8.270 nan 0.000 0.506 700 S N -0.416 115.344 115.700 0.101 0.000 2.562 700 S HA 0.258 4.724 4.470 -0.006 0.000 0.221 700 S C 1.116 175.871 174.600 0.258 0.000 0.975 700 S CA -0.047 58.247 58.200 0.158 0.000 0.918 700 S CB 0.211 63.511 63.200 0.166 0.000 0.772 700 S HN 0.446 nan 8.310 nan 0.000 0.531 701 A N 1.343 124.278 122.820 0.191 0.000 3.037 701 A HA 0.630 4.946 4.320 -0.006 0.000 0.272 701 A C 1.315 178.879 177.584 -0.033 0.000 1.723 701 A CA -0.117 51.992 52.037 0.120 0.000 1.413 701 A CB -0.939 18.111 19.000 0.083 0.000 1.112 701 A HN 0.524 nan 8.150 nan 0.000 0.606 702 G N 0.390 109.178 108.800 -0.021 0.000 2.744 702 G HA2 0.441 4.397 3.960 -0.006 0.000 0.211 702 G HA3 0.441 4.397 3.960 -0.006 0.000 0.211 702 G C 0.985 175.828 174.900 -0.096 0.000 1.146 702 G CA 0.648 45.723 45.100 -0.042 0.000 0.787 702 G HN 1.829 nan 8.290 nan 0.000 0.534 703 G N -1.069 107.612 108.800 -0.198 0.000 2.782 703 G HA2 -0.044 3.913 3.960 -0.006 0.000 0.228 703 G HA3 -0.044 3.913 3.960 -0.006 0.000 0.228 703 G C 0.589 175.502 174.900 0.021 0.000 1.372 703 G CA -0.130 44.817 45.100 -0.256 0.000 0.862 703 G HN 1.426 nan 8.290 nan 0.000 0.547 704 C N -0.792 118.418 119.300 -0.151 0.000 2.641 704 C HA 0.794 5.251 4.460 -0.006 0.000 0.318 704 C C 2.467 177.287 174.990 -0.285 0.000 1.490 704 C CA 0.651 59.544 59.018 -0.208 0.000 2.260 704 C CB 0.586 27.815 27.740 -0.851 0.000 2.103 704 C HN 2.254 nan 8.230 nan 0.000 0.641 705 G N 0.799 109.228 108.800 -0.619 0.000 2.470 705 G HA2 -0.176 3.780 3.960 -0.006 0.000 0.220 705 G HA3 -0.176 3.780 3.960 -0.006 0.000 0.220 705 G C 1.170 175.858 174.900 -0.354 0.000 1.121 705 G CA 0.871 45.598 45.100 -0.622 0.000 0.766 705 G HN 0.808 nan 8.290 nan 0.000 0.553 706 N N 0.411 118.855 118.700 -0.426 0.000 2.289 706 N HA -0.049 4.688 4.740 -0.006 0.000 0.184 706 N C 0.153 175.278 175.510 -0.641 0.000 1.016 706 N CA 0.434 53.155 53.050 -0.549 0.000 0.872 706 N CB -0.286 37.744 38.487 -0.762 0.000 0.973 706 N HN 0.318 nan 8.380 nan 0.000 0.433 707 F N 1.149 120.969 119.950 -0.217 0.000 2.541 707 F HA 0.200 4.723 4.527 -0.007 0.000 0.351 707 F C 1.601 177.366 175.800 -0.058 0.000 1.209 707 F CA -0.624 57.298 58.000 -0.130 0.000 1.277 707 F CB 0.610 39.520 39.000 -0.150 0.000 1.632 707 F HN -0.119 nan 8.300 nan 0.000 0.619 708 Q N 0.620 120.422 119.800 0.004 0.000 2.291 708 Q HA -0.155 4.181 4.340 -0.006 0.000 0.205 708 Q C 2.215 178.253 176.000 0.064 0.000 0.970 708 Q CA 1.720 57.537 55.803 0.023 0.000 0.876 708 Q CB -0.037 28.683 28.738 -0.029 0.000 0.935 708 Q HN 0.444 nan 8.270 nan 0.000 0.455 709 E N -1.073 119.169 120.200 0.071 0.000 2.204 709 E HA -0.084 4.263 4.350 -0.006 0.000 0.194 709 E C 1.277 177.921 176.600 0.074 0.000 0.989 709 E CA 1.533 57.971 56.400 0.064 0.000 0.824 709 E CB -0.189 29.547 29.700 0.059 0.000 0.756 709 E HN 0.805 nan 8.360 nan 0.000 0.477 710 T N -4.229 110.389 114.554 0.106 0.000 3.016 710 T HA 0.163 4.510 4.350 -0.006 0.000 0.271 710 T C 1.423 176.181 174.700 0.095 0.000 0.968 710 T CA 0.410 62.558 62.100 0.079 0.000 0.891 710 T CB -0.428 68.464 68.868 0.040 0.000 1.149 710 T HN 0.409 nan 8.240 nan 0.000 0.524 711 H N 3.431 122.530 119.070 0.048 0.000 2.352 711 H HA -0.026 4.526 4.556 -0.007 0.000 0.299 711 H C 2.025 177.389 175.328 0.059 0.000 1.097 711 H CA 2.203 58.279 56.048 0.046 0.000 1.311 711 H CB -0.030 29.757 29.762 0.041 0.000 1.377 711 H HN 0.559 nan 8.280 nan 0.000 0.504 712 K N -0.493 119.918 120.400 0.018 0.000 2.515 712 K HA -0.058 4.258 4.320 -0.006 0.000 0.196 712 K C 0.902 177.479 176.600 -0.038 0.000 1.038 712 K CA 1.239 57.509 56.287 -0.030 0.000 0.967 712 K CB 0.142 32.666 32.500 0.041 0.000 0.780 712 K HN 0.245 nan 8.250 nan 0.000 0.483 713 N N 0.995 119.681 118.700 -0.024 0.000 2.412 713 N HA 0.006 4.742 4.740 -0.006 0.000 0.184 713 N C -0.181 175.340 175.510 0.018 0.000 1.101 713 N CA 0.101 53.151 53.050 0.001 0.000 0.881 713 N CB -0.109 38.390 38.487 0.019 0.000 0.969 713 N HN 0.252 nan 8.380 nan 0.000 0.459 714 N N 1.941 120.633 118.700 -0.014 0.000 2.340 714 N HA 0.090 4.826 4.740 -0.006 0.000 0.236 714 N C -2.398 173.161 175.510 0.083 0.000 1.296 714 N CA -0.593 52.508 53.050 0.086 0.000 0.896 714 N CB 0.079 38.584 38.487 0.029 0.000 1.127 714 N HN 0.003 nan 8.380 nan 0.000 0.442 715 P HA 0.153 nan 4.420 nan 0.000 0.267 715 P C -0.534 176.765 177.300 -0.001 0.000 1.200 715 P CA 0.508 63.634 63.100 0.044 0.000 0.772 715 P CB 0.537 32.347 31.700 0.184 0.000 0.855 716 I N 2.409 122.883 120.570 -0.160 0.000 2.499 716 I HA 0.345 4.512 4.170 -0.006 0.000 0.288 716 I C -0.594 175.368 176.117 -0.258 0.000 1.048 716 I CA -0.777 60.480 61.300 -0.072 0.000 1.062 716 I CB 1.431 39.420 38.000 -0.019 0.000 1.238 716 I HN 0.281 nan 8.210 nan 0.000 0.426 717 Y N 3.740 124.139 120.300 0.165 0.000 2.487 717 Y HA 0.560 5.107 4.550 -0.005 0.000 0.337 717 Y C 0.026 176.048 175.900 0.204 0.000 1.076 717 Y CA -0.622 57.585 58.100 0.179 0.000 1.115 717 Y CB 1.700 40.292 38.460 0.221 0.000 1.235 717 Y HN 0.465 nan 8.280 nan 0.000 0.468 718 Q N 3.360 123.341 119.800 0.301 0.000 2.337 718 Q HA 0.577 4.913 4.340 -0.006 0.000 0.270 718 Q C -1.860 174.288 176.000 0.247 0.000 1.043 718 Q CA -0.774 55.145 55.803 0.194 0.000 0.794 718 Q CB 1.424 30.210 28.738 0.080 0.000 1.281 718 Q HN 0.626 nan 8.270 nan 0.000 0.446 719 F N 0.166 120.204 119.950 0.146 0.000 2.588 719 F HA 0.636 5.161 4.527 -0.004 0.000 0.314 719 F C -1.355 174.597 175.800 0.254 0.000 1.069 719 F CA -1.168 56.892 58.000 0.099 0.000 0.931 719 F CB 1.341 40.306 39.000 -0.058 0.000 1.260 719 F HN 0.580 nan 8.300 nan 0.000 0.465 720 H N 3.041 122.270 119.070 0.265 0.000 2.505 720 H HA 0.541 5.094 4.556 -0.005 0.000 0.338 720 H C -1.173 174.330 175.328 0.291 0.000 1.057 720 H CA -1.150 55.019 56.048 0.202 0.000 1.202 720 H CB 1.080 30.904 29.762 0.102 0.000 1.466 720 H HN 0.652 nan 8.280 nan 0.000 0.499 721 I N 5.454 126.027 120.570 0.004 0.000 2.301 721 I HA 0.076 4.242 4.170 -0.006 0.000 0.292 721 I C 1.099 176.999 176.117 -0.361 0.000 1.046 721 I CA -0.024 61.270 61.300 -0.011 0.000 1.282 721 I CB 1.262 39.386 38.000 0.207 0.000 1.409 721 I HN 0.773 nan 8.210 nan 0.000 0.484 722 E N 4.942 124.999 120.200 -0.240 0.000 2.140 722 E HA 0.037 4.383 4.350 -0.006 0.000 0.191 722 E C 0.001 176.569 176.600 -0.053 0.000 0.973 722 E CA 0.719 57.011 56.400 -0.181 0.000 0.829 722 E CB 0.548 30.234 29.700 -0.023 0.000 0.781 722 E HN 0.461 nan 8.360 nan 0.000 0.466 723 K N 1.230 121.622 120.400 -0.014 0.000 2.397 723 K HA 0.233 4.550 4.320 -0.006 0.000 0.253 723 K C -0.308 176.311 176.600 0.032 0.000 0.932 723 K CA -0.394 55.902 56.287 0.016 0.000 0.795 723 K CB 2.164 34.677 32.500 0.021 0.000 1.159 723 K HN -0.169 nan 8.250 nan 0.000 0.424 724 T N 1.125 115.708 114.554 0.047 0.000 2.933 724 T HA 0.369 4.715 4.350 -0.006 0.000 0.306 724 T C 0.388 175.109 174.700 0.034 0.000 1.045 724 T CA 1.209 63.344 62.100 0.059 0.000 1.143 724 T CB 0.078 68.992 68.868 0.077 0.000 1.003 724 T HN 0.811 nan 8.240 nan 0.000 0.540 725 G N 4.786 113.602 108.800 0.026 0.000 2.317 725 G HA2 0.423 4.380 3.960 -0.006 0.000 0.293 725 G HA3 0.423 4.380 3.960 -0.006 0.000 0.293 725 G C -3.449 171.464 174.900 0.022 0.000 1.287 725 G CA -0.871 44.234 45.100 0.009 0.000 0.850 725 G HN 0.604 nan 8.290 nan 0.000 0.515 726 P HA 0.588 nan 4.420 nan 0.000 0.285 726 P C -1.079 176.354 177.300 0.223 0.000 1.259 726 P CA -0.307 62.852 63.100 0.098 0.000 0.794 726 P CB 1.988 33.686 31.700 -0.003 0.000 0.940 727 L N 3.965 125.319 121.223 0.218 0.000 2.436 727 L HA 0.590 4.927 4.340 -0.006 0.000 0.268 727 L C -1.746 175.136 176.870 0.019 0.000 0.974 727 L CA -0.804 54.114 54.840 0.130 0.000 0.826 727 L CB 1.847 43.927 42.059 0.036 0.000 1.291 727 L HN 0.266 nan 8.230 nan 0.000 0.406 728 L N 5.788 126.878 121.223 -0.222 0.000 2.356 728 L HA 0.658 4.995 4.340 -0.006 0.000 0.277 728 L C -1.250 175.440 176.870 -0.300 0.000 0.996 728 L CA -0.377 54.289 54.840 -0.289 0.000 0.822 728 L CB 1.539 43.235 42.059 -0.606 0.000 1.256 728 L HN 0.656 nan 8.230 nan 0.000 0.413 729 I N 4.230 124.664 120.570 -0.228 0.000 2.378 729 I HA 0.368 4.535 4.170 -0.006 0.000 0.291 729 I C -0.495 175.472 176.117 -0.249 0.000 0.992 729 I CA -0.440 60.587 61.300 -0.456 0.000 1.154 729 I CB 1.747 39.339 38.000 -0.680 0.000 1.315 729 I HN 0.570 nan 8.210 nan 0.000 0.448 730 E N 5.779 125.773 120.200 -0.344 0.000 2.199 730 E HA 0.547 4.893 4.350 -0.006 0.000 0.269 730 E C -1.379 175.062 176.600 -0.265 0.000 0.899 730 E CA -0.944 55.339 56.400 -0.196 0.000 0.772 730 E CB 3.122 32.816 29.700 -0.011 0.000 1.155 730 E HN 0.260 nan 8.360 nan 0.000 0.408 731 L N 2.597 123.699 121.223 -0.202 0.000 2.333 731 L HA 0.476 4.812 4.340 -0.006 0.000 0.280 731 L C -1.139 175.752 176.870 0.034 0.000 1.004 731 L CA -0.261 54.530 54.840 -0.081 0.000 0.820 731 L CB 1.164 43.244 42.059 0.034 0.000 1.247 731 L HN 0.443 nan 8.230 nan 0.000 0.416 732 R N 3.362 123.989 120.500 0.211 0.000 2.599 732 R HA 0.826 5.163 4.340 -0.006 0.000 0.295 732 R C -0.422 176.079 176.300 0.336 0.000 0.963 732 R CA -0.600 55.695 56.100 0.325 0.000 0.883 732 R CB 2.028 32.571 30.300 0.404 0.000 1.171 732 R HN 0.897 nan 8.270 nan 0.000 0.450 733 G N 2.283 111.296 108.800 0.354 0.000 3.105 733 G HA2 0.536 4.493 3.960 -0.006 0.000 0.277 733 G HA3 0.536 4.493 3.960 -0.006 0.000 0.277 733 G C -2.774 172.279 174.900 0.255 0.000 1.375 733 G CA -1.425 43.913 45.100 0.397 0.000 0.962 733 G HN 0.257 nan 8.290 nan 0.000 0.541 734 P HA 0.090 nan 4.420 nan 0.000 0.265 734 P C 0.922 178.251 177.300 0.047 0.000 1.187 734 P CA -0.188 62.901 63.100 -0.019 0.000 0.766 734 P CB 0.858 32.332 31.700 -0.376 0.000 0.820 735 R N 2.684 123.210 120.500 0.043 0.000 2.133 735 R HA -0.243 4.093 4.340 -0.006 0.000 0.247 735 R C 1.212 177.560 176.300 0.080 0.000 1.151 735 R CA 1.854 57.998 56.100 0.073 0.000 0.971 735 R CB -0.103 30.224 30.300 0.045 0.000 0.866 735 R HN 0.563 nan 8.270 nan 0.000 0.447 736 Q N -0.966 118.852 119.800 0.030 0.000 2.403 736 Q HA 0.031 4.368 4.340 -0.006 0.000 0.203 736 Q C -0.719 175.441 176.000 0.265 0.000 0.932 736 Q CA 0.033 55.888 55.803 0.087 0.000 0.945 736 Q CB 0.484 29.242 28.738 0.032 0.000 1.045 736 Q HN 0.190 nan 8.270 nan 0.000 0.511 737 Y N -0.322 120.033 120.300 0.092 0.000 2.361 737 Y HA 0.321 4.867 4.550 -0.006 0.000 0.332 737 Y C 0.220 176.183 175.900 0.106 0.000 1.101 737 Y CA -2.114 56.035 58.100 0.082 0.000 1.137 737 Y CB 1.688 40.199 38.460 0.085 0.000 1.207 737 Y HN -0.253 nan 8.280 nan 0.000 0.463 738 S N 2.681 118.531 115.700 0.250 0.000 2.489 738 S HA 0.627 5.094 4.470 -0.006 0.000 0.277 738 S C -0.635 174.166 174.600 0.336 0.000 1.230 738 S CA -0.511 57.844 58.200 0.258 0.000 1.053 738 S CB -0.383 62.946 63.200 0.215 0.000 0.955 738 S HN 0.523 nan 8.310 nan 0.000 0.488 739 V N 2.142 122.225 119.914 0.282 0.000 3.040 739 V HA 1.099 5.215 4.120 -0.006 0.000 0.312 739 V C 0.118 176.036 176.094 -0.294 0.000 1.115 739 V CA -0.375 62.018 62.300 0.154 0.000 0.998 739 V CB 1.442 33.390 31.823 0.209 0.000 1.042 739 V HN 1.015 nan 8.190 nan 0.000 0.433 740 G N 1.199 109.729 108.800 -0.451 0.000 2.601 740 G HA2 0.781 4.737 3.960 -0.006 0.000 0.291 740 G HA3 0.781 4.737 3.960 -0.006 0.000 0.291 740 G C -1.653 173.117 174.900 -0.215 0.000 1.456 740 G CA -0.203 44.433 45.100 -0.774 0.000 0.804 740 G HN 1.883 nan 8.290 nan 0.000 0.499 741 F N -1.425 118.382 119.950 -0.239 0.000 2.643 741 F HA 0.886 5.409 4.527 -0.007 0.000 0.314 741 F C -0.718 175.070 175.800 -0.020 0.000 1.096 741 F CA -1.393 56.570 58.000 -0.062 0.000 0.953 741 F CB 1.569 40.532 39.000 -0.062 0.000 1.345 741 F HN 0.488 nan 8.300 nan 0.000 0.468 742 E N 0.985 121.387 120.200 0.337 0.000 2.227 742 E HA 0.668 5.015 4.350 -0.006 0.000 0.268 742 E C -1.561 175.285 176.600 0.411 0.000 0.907 742 E CA -1.300 55.262 56.400 0.269 0.000 0.786 742 E CB 3.029 32.883 29.700 0.256 0.000 1.191 742 E HN 0.502 nan 8.360 nan 0.000 0.411 743 V N 2.722 122.864 119.914 0.380 0.000 2.448 743 V HA 0.349 4.465 4.120 -0.006 0.000 0.295 743 V C -0.550 175.854 176.094 0.516 0.000 1.025 743 V CA -0.754 61.833 62.300 0.480 0.000 0.859 743 V CB 1.697 33.824 31.823 0.508 0.000 0.988 743 V HN 0.403 nan 8.190 nan 0.000 0.431 744 V N 3.278 123.459 119.914 0.444 0.000 2.540 744 V HA 0.377 4.493 4.120 -0.006 0.000 0.302 744 V C 0.302 176.530 176.094 0.224 0.000 1.035 744 V CA -0.532 61.967 62.300 0.331 0.000 0.873 744 V CB 2.224 34.166 31.823 0.198 0.000 0.992 744 V HN 0.906 nan 8.190 nan 0.000 0.428 745 T N 4.343 118.915 114.554 0.030 0.000 2.799 745 T HA 0.202 4.548 4.350 -0.006 0.000 0.296 745 T C 1.075 175.600 174.700 -0.291 0.000 0.947 745 T CA -0.078 61.825 62.100 -0.328 0.000 1.141 745 T CB 1.304 69.853 68.868 -0.531 0.000 0.891 745 T HN 0.431 nan 8.240 nan 0.000 0.533 746 V N 2.521 122.194 119.914 -0.401 0.000 2.492 746 V HA 0.163 4.279 4.120 -0.006 0.000 0.241 746 V C 1.180 177.110 176.094 -0.273 0.000 1.041 746 V CA 0.679 62.818 62.300 -0.268 0.000 1.057 746 V CB 0.475 32.163 31.823 -0.224 0.000 0.711 746 V HN 0.823 nan 8.190 nan 0.000 0.468 747 S N 0.218 115.691 115.700 -0.379 0.000 2.689 747 S HA 0.492 4.958 4.470 -0.006 0.000 0.274 747 S C -0.597 173.822 174.600 -0.302 0.000 1.176 747 S CA -0.282 57.759 58.200 -0.265 0.000 1.014 747 S CB 1.390 64.478 63.200 -0.187 0.000 1.071 747 S HN 0.545 nan 8.310 nan 0.000 0.478 748 T N 3.456 117.880 114.554 -0.218 0.000 2.809 748 T HA 0.539 4.886 4.350 -0.006 0.000 0.284 748 T C 0.946 175.605 174.700 -0.069 0.000 0.992 748 T CA -0.850 61.164 62.100 -0.143 0.000 0.957 748 T CB 1.135 69.927 68.868 -0.127 0.000 0.942 748 T HN 0.489 nan 8.240 nan 0.000 0.439 749 L N 2.056 123.261 121.223 -0.029 0.000 2.354 749 L HA 0.319 4.656 4.340 -0.006 0.000 0.212 749 L C 1.951 178.820 176.870 -0.001 0.000 1.091 749 L CA 0.012 54.844 54.840 -0.014 0.000 0.828 749 L CB -0.521 41.539 42.059 0.001 0.000 0.973 749 L HN 0.905 nan 8.230 nan 0.000 0.461 750 G N 0.316 109.123 108.800 0.012 0.000 2.690 750 G HA2 0.245 4.202 3.960 -0.006 0.000 0.239 750 G HA3 0.245 4.202 3.960 -0.006 0.000 0.239 750 G C -0.227 174.681 174.900 0.013 0.000 1.233 750 G CA 0.155 45.268 45.100 0.021 0.000 0.847 750 G HN 0.308 nan 8.290 nan 0.000 0.588 751 D N 0.581 120.992 120.400 0.017 0.000 2.368 751 D HA 0.405 5.041 4.640 -0.006 0.000 0.240 751 D C -1.421 174.888 176.300 0.016 0.000 1.169 751 D CA -0.751 53.256 54.000 0.013 0.000 0.906 751 D CB -0.219 nan 40.800 nan 0.000 1.187 751 D HN 0.475 nan 8.370 nan 0.000 0.435 752 P HA 0.352 nan 4.420 nan 0.000 0.264 752 P C 0.225 177.534 177.300 0.014 0.000 1.537 752 P CA -0.042 63.064 63.100 0.010 0.000 1.189 752 P CB 0.170 31.872 31.700 0.004 0.000 1.687 753 G N 4.170 112.986 108.800 0.027 0.000 2.547 753 G HA2 0.321 4.278 3.960 -0.006 0.000 0.291 753 G HA3 0.321 4.278 3.960 -0.006 0.000 0.291 753 G C -1.059 173.828 174.900 -0.022 0.000 1.211 753 G CA -1.159 43.947 45.100 0.010 0.000 0.950 753 G HN 0.184 nan 8.290 nan 0.000 0.504 754 P HA -0.134 nan 4.420 nan 0.000 0.218 754 P C 0.745 177.946 177.300 -0.164 0.000 1.148 754 P CA 1.185 64.163 63.100 -0.203 0.000 0.822 754 P CB 0.104 31.579 31.700 -0.374 0.000 0.784 755 H N -0.557 118.583 119.070 0.118 0.000 2.539 755 H HA 0.247 4.799 4.556 -0.007 0.000 0.267 755 H C 1.316 176.808 175.328 0.273 0.000 0.982 755 H CA 0.189 56.339 56.048 0.170 0.000 1.146 755 H CB -0.418 29.437 29.762 0.154 0.000 1.382 755 H HN 0.116 nan 8.280 nan 0.000 0.577 756 G N 1.132 110.090 108.800 0.263 0.000 2.491 756 G HA2 0.342 4.298 3.960 -0.006 0.000 0.242 756 G HA3 0.342 4.298 3.960 -0.006 0.000 0.242 756 G C -0.470 174.611 174.900 0.302 0.000 1.266 756 G CA -0.179 45.045 45.100 0.207 0.000 0.844 756 G HN 0.285 nan 8.290 nan 0.000 0.571 757 F N 0.191 120.222 119.950 0.136 0.000 2.711 757 F HA 0.582 5.107 4.527 -0.004 0.000 0.313 757 F C 0.121 175.985 175.800 0.107 0.000 1.141 757 F CA -1.310 56.757 58.000 0.112 0.000 0.941 757 F CB 1.247 40.320 39.000 0.122 0.000 1.349 757 F HN 0.469 nan 8.300 nan 0.000 0.464 758 L N 1.437 122.811 121.223 0.251 0.000 2.185 758 L HA 0.491 4.827 4.340 -0.006 0.000 0.198 758 L C 0.402 177.465 176.870 0.323 0.000 1.079 758 L CA 1.236 56.164 54.840 0.146 0.000 0.780 758 L CB -0.056 42.069 42.059 0.109 0.000 0.955 758 L HN 0.775 nan 8.230 nan 0.000 0.462 759 R N 0.064 120.827 120.500 0.438 0.000 2.604 759 R HA 0.484 4.820 4.340 -0.006 0.000 0.281 759 R C -1.287 175.171 176.300 0.263 0.000 1.020 759 R CA -0.629 55.710 56.100 0.399 0.000 0.899 759 R CB 1.449 31.878 30.300 0.214 0.000 1.205 759 R HN 0.067 nan 8.270 nan 0.000 0.450 760 K N 0.947 121.418 120.400 0.118 0.000 2.400 760 K HA 0.518 4.835 4.320 -0.006 0.000 0.246 760 K C -1.208 175.344 176.600 -0.079 0.000 0.995 760 K CA -0.804 55.396 56.287 -0.145 0.000 0.840 760 K CB 2.254 34.436 32.500 -0.531 0.000 1.293 760 K HN 0.725 nan 8.250 nan 0.000 0.445 761 S N -1.354 114.242 115.700 -0.173 0.000 2.651 761 S HA 0.176 4.643 4.470 -0.006 0.000 0.279 761 S C 0.588 174.912 174.600 -0.459 0.000 1.148 761 S CA -0.417 57.627 58.200 -0.261 0.000 0.837 761 S CB 1.382 64.472 63.200 -0.183 0.000 1.138 761 S HN 0.605 nan 8.310 nan 0.000 0.478 762 S N 0.584 115.804 115.700 -0.800 0.000 2.507 762 S HA 0.421 4.887 4.470 -0.006 0.000 0.235 762 S C 1.467 175.740 174.600 -0.544 0.000 0.988 762 S CA 0.708 58.378 58.200 -0.884 0.000 0.944 762 S CB -1.462 60.977 63.200 -1.269 0.000 0.762 762 S HN 2.304 nan 8.310 nan 0.000 0.526 763 G N 1.273 109.839 108.800 -0.390 0.000 2.475 763 G HA2 -0.154 3.803 3.960 -0.006 0.000 0.223 763 G HA3 -0.154 3.803 3.960 -0.006 0.000 0.223 763 G C -1.360 173.437 174.900 -0.172 0.000 1.201 763 G CA -0.249 44.709 45.100 -0.236 0.000 0.962 763 G HN 0.392 nan 8.290 nan 0.000 0.586 764 D N 0.551 120.894 120.400 -0.096 0.000 2.443 764 D HA 0.428 5.064 4.640 -0.006 0.000 0.239 764 D C 0.389 176.688 176.300 -0.002 0.000 1.136 764 D CA 0.322 54.331 54.000 0.017 0.000 0.879 764 D CB 0.092 40.901 40.800 0.015 0.000 1.195 764 D HN 0.321 nan 8.370 nan 0.000 0.443 765 Y N 1.498 121.813 120.300 0.026 0.000 2.610 765 Y HA 0.098 4.643 4.550 -0.007 0.000 0.332 765 Y C 1.219 177.137 175.900 0.030 0.000 1.201 765 Y CA 0.669 58.802 58.100 0.055 0.000 1.465 765 Y CB 0.524 39.099 38.460 0.190 0.000 1.283 765 Y HN 0.030 nan 8.280 nan 0.000 0.563 766 R N 1.222 121.782 120.500 0.100 0.000 2.795 766 R HA 0.521 4.858 4.340 -0.006 0.000 0.275 766 R C -1.437 174.949 176.300 0.143 0.000 0.981 766 R CA -0.963 55.199 56.100 0.102 0.000 0.917 766 R CB 1.528 31.876 30.300 0.079 0.000 1.202 766 R HN 0.579 nan 8.270 nan 0.000 0.469 767 C N 1.894 121.280 119.300 0.142 0.000 2.629 767 C HA 0.315 4.771 4.460 -0.006 0.000 0.410 767 C C 1.789 176.895 174.990 0.194 0.000 1.339 767 C CA 1.166 60.280 59.018 0.160 0.000 1.810 767 C CB -0.386 27.429 27.740 0.124 0.000 2.549 767 C HN 1.116 nan 8.230 nan 0.000 0.589 768 G N 2.707 111.640 108.800 0.222 0.000 2.562 768 G HA2 -0.309 3.648 3.960 -0.006 0.000 0.241 768 G HA3 -0.309 3.648 3.960 -0.006 0.000 0.241 768 G C -0.095 175.000 174.900 0.325 0.000 1.120 768 G CA 1.038 46.289 45.100 0.251 0.000 0.673 768 G HN 0.846 nan 8.290 nan 0.000 0.519 769 F N 1.361 121.392 119.950 0.135 0.000 2.608 769 F HA 0.583 5.107 4.527 -0.005 0.000 0.309 769 F C 0.095 175.972 175.800 0.127 0.000 1.103 769 F CA -0.467 57.613 58.000 0.133 0.000 0.954 769 F CB 1.403 40.465 39.000 0.103 0.000 1.267 769 F HN 0.880 nan 8.300 nan 0.000 0.444 770 C N 3.314 122.146 119.300 -0.780 0.000 3.318 770 C HA 0.952 5.408 4.460 -0.006 0.000 0.322 770 C C -1.522 173.102 174.990 -0.610 0.000 1.398 770 C CA -0.980 57.696 59.018 -0.570 0.000 1.339 770 C CB 1.244 28.787 27.740 -0.328 0.000 1.668 770 C HN 1.233 nan 8.230 nan 0.000 0.462 771 Y N -0.326 119.711 120.300 -0.438 0.000 2.670 771 Y HA 0.865 5.411 4.550 -0.006 0.000 0.334 771 Y C -1.821 173.999 175.900 -0.133 0.000 1.185 771 Y CA -1.390 56.597 58.100 -0.188 0.000 1.053 771 Y CB 1.277 39.654 38.460 -0.140 0.000 1.298 771 Y HN 0.924 nan 8.280 nan 0.000 0.459 772 L N 2.134 123.376 121.223 0.032 0.000 2.470 772 L HA 0.518 4.854 4.340 -0.006 0.000 0.268 772 L C -1.386 175.497 176.870 0.021 0.000 0.964 772 L CA -0.489 54.268 54.840 -0.138 0.000 0.839 772 L CB 2.218 44.243 42.059 -0.056 0.000 1.276 772 L HN 0.873 nan 8.230 nan 0.000 0.403 773 E N 5.113 125.309 120.200 -0.007 0.000 2.133 773 E HA 0.500 4.846 4.350 -0.006 0.000 0.274 773 E C -1.521 175.090 176.600 0.017 0.000 0.930 773 E CA -0.499 55.943 56.400 0.071 0.000 0.770 773 E CB 1.056 30.863 29.700 0.178 0.000 1.104 773 E HN 0.718 nan 8.360 nan 0.000 0.403 774 L N 5.365 126.605 121.223 0.028 0.000 2.445 774 L HA 0.228 4.564 4.340 -0.006 0.000 0.252 774 L C 0.904 177.791 176.870 0.028 0.000 1.105 774 L CA -0.239 54.603 54.840 0.004 0.000 0.943 774 L CB 1.109 43.164 42.059 -0.007 0.000 1.277 774 L HN 0.734 nan 8.230 nan 0.000 0.465 775 E N 1.830 122.040 120.200 0.017 0.000 2.265 775 E HA -0.103 4.243 4.350 -0.006 0.000 0.196 775 E C 0.417 176.972 176.600 -0.074 0.000 0.996 775 E CA 1.031 57.434 56.400 0.005 0.000 0.832 775 E CB 0.415 30.110 29.700 -0.008 0.000 0.756 775 E HN 0.551 nan 8.360 nan 0.000 0.491 776 N N 0.835 119.436 118.700 -0.166 0.000 2.610 776 N HA 0.129 4.865 4.740 -0.006 0.000 0.307 776 N C -0.749 174.698 175.510 -0.106 0.000 1.813 776 N CA -0.186 52.708 53.050 -0.260 0.000 0.901 776 N CB 0.759 38.774 38.487 -0.786 0.000 1.354 776 N HN 0.190 nan 8.380 nan 0.000 0.491 777 I N 1.968 122.543 120.570 0.009 0.000 2.710 777 I HA 0.092 4.258 4.170 -0.006 0.000 0.286 777 I C -2.107 174.098 176.117 0.146 0.000 1.181 777 I CA -1.002 60.356 61.300 0.097 0.000 1.430 777 I CB 0.897 38.896 38.000 -0.002 0.000 1.367 777 I HN -0.040 nan 8.210 nan 0.000 0.577 778 P HA 0.030 nan 4.420 nan 0.000 0.272 778 P C -0.971 176.506 177.300 0.296 0.000 1.230 778 P CA -0.317 62.941 63.100 0.263 0.000 0.788 778 P CB 0.622 32.485 31.700 0.271 0.000 0.949 779 S N 0.447 116.254 115.700 0.178 0.000 2.549 779 S HA 0.523 4.989 4.470 -0.006 0.000 0.283 779 S C 0.334 175.005 174.600 0.119 0.000 1.320 779 S CA 0.959 59.230 58.200 0.118 0.000 1.058 779 S CB -1.178 62.051 63.200 0.049 0.000 0.882 779 S HN 0.768 nan 8.310 nan 0.000 0.498 780 G N 3.379 112.229 108.800 0.083 0.000 2.351 780 G HA2 0.224 4.180 3.960 -0.006 0.000 0.279 780 G HA3 0.224 4.180 3.960 -0.006 0.000 0.279 780 G C -1.718 173.191 174.900 0.014 0.000 1.297 780 G CA -0.776 44.314 45.100 -0.017 0.000 0.886 780 G HN 0.765 nan 8.290 nan 0.000 0.493 781 I N 0.360 120.710 120.570 -0.366 0.000 2.433 781 I HA 0.669 4.835 4.170 -0.006 0.000 0.292 781 I C -1.024 174.595 176.117 -0.829 0.000 1.001 781 I CA -0.557 60.556 61.300 -0.312 0.000 1.119 781 I CB 1.618 39.505 38.000 -0.187 0.000 1.289 781 I HN 0.313 nan 8.210 nan 0.000 0.438 782 F N 3.394 123.067 119.950 -0.462 0.000 2.588 782 F HA 0.474 4.999 4.527 -0.003 0.000 0.310 782 F C -0.064 175.454 175.800 -0.469 0.000 1.082 782 F CA -0.892 56.779 58.000 -0.548 0.000 0.929 782 F CB 1.660 40.099 39.000 -0.935 0.000 1.254 782 F HN 0.334 nan 8.300 nan 0.000 0.455 783 N N 1.763 120.481 118.700 0.030 0.000 2.430 783 N HA 0.629 5.365 4.740 -0.006 0.000 0.298 783 N C -1.454 174.253 175.510 0.328 0.000 1.130 783 N CA -0.516 52.626 53.050 0.152 0.000 0.894 783 N CB 2.377 40.930 38.487 0.111 0.000 1.209 783 N HN 0.686 nan 8.380 nan 0.000 0.503 784 I N 1.057 121.874 120.570 0.411 0.000 2.533 784 I HA 0.482 4.649 4.170 -0.006 0.000 0.290 784 I C -1.496 174.828 176.117 0.346 0.000 1.056 784 I CA -0.829 60.729 61.300 0.429 0.000 1.057 784 I CB 1.185 39.474 38.000 0.482 0.000 1.240 784 I HN 0.352 nan 8.210 nan 0.000 0.423 785 I N 9.647 130.401 120.570 0.306 0.000 2.437 785 I HA 0.428 4.594 4.170 -0.006 0.000 0.279 785 I C -2.412 173.866 176.117 0.267 0.000 1.028 785 I CA -1.716 59.729 61.300 0.240 0.000 1.142 785 I CB 1.453 39.557 38.000 0.172 0.000 1.266 785 I HN 0.319 nan 8.210 nan 0.000 0.461 786 P HA 0.487 nan 4.420 nan 0.000 0.288 786 P C -0.897 176.657 177.300 0.423 0.000 1.267 786 P CA -0.417 62.803 63.100 0.201 0.000 0.815 786 P CB 1.824 33.362 31.700 -0.270 0.000 0.989 787 S N 0.254 116.189 115.700 0.392 0.000 2.596 787 S HA 0.655 5.122 4.470 -0.006 0.000 0.270 787 S C -0.189 174.309 174.600 -0.170 0.000 1.155 787 S CA -0.650 57.618 58.200 0.112 0.000 0.827 787 S CB 0.942 64.266 63.200 0.208 0.000 1.130 787 S HN 0.588 nan 8.310 nan 0.000 0.467 788 T N -1.066 113.064 114.554 -0.706 0.000 2.881 788 T HA 0.528 4.874 4.350 -0.006 0.000 0.278 788 T C 0.646 175.221 174.700 -0.209 0.000 0.982 788 T CA -0.669 61.159 62.100 -0.453 0.000 0.989 788 T CB 0.386 68.769 68.868 -0.808 0.000 1.058 788 T HN 0.575 nan 8.240 nan 0.000 0.529 789 F N 0.649 120.425 119.950 -0.291 0.000 2.113 789 F HA 0.312 4.836 4.527 -0.005 0.000 0.297 789 F C 0.722 176.306 175.800 -0.360 0.000 1.103 789 F CA 0.847 58.541 58.000 -0.509 0.000 1.248 789 F CB -0.040 38.724 39.000 -0.394 0.000 0.999 789 F HN 0.367 nan 8.300 nan 0.000 0.475 790 L N 0.901 121.992 121.223 -0.221 0.000 2.379 790 L HA 0.338 4.675 4.340 -0.006 0.000 0.269 790 L C -2.144 174.347 176.870 -0.632 0.000 1.084 790 L CA -2.246 52.291 54.840 -0.504 0.000 0.802 790 L CB 0.759 42.656 42.059 -0.271 0.000 1.175 790 L HN -0.149 nan 8.230 nan 0.000 0.448 791 P HA 0.101 nan 4.420 nan 0.000 0.274 791 P C -0.811 176.279 177.300 -0.350 0.000 1.256 791 P CA -0.350 62.447 63.100 -0.507 0.000 0.795 791 P CB 0.325 31.741 31.700 -0.473 0.000 1.038 792 K N -1.732 118.531 120.400 -0.228 0.000 3.129 792 K HA -0.219 4.098 4.320 -0.006 0.000 0.273 792 K C -0.515 175.996 176.600 -0.150 0.000 1.123 792 K CA 0.631 56.836 56.287 -0.137 0.000 0.800 792 K CB -1.948 30.487 32.500 -0.109 0.000 1.238 792 K HN 0.589 nan 8.250 nan 0.000 0.492 793 Q N 1.332 120.976 119.800 -0.260 0.000 2.465 793 Q HA 0.191 4.528 4.340 -0.006 0.000 0.237 793 Q C -0.564 175.395 176.000 -0.068 0.000 1.051 793 Q CA -0.158 55.413 55.803 -0.386 0.000 0.874 793 Q CB 0.921 29.094 28.738 -0.941 0.000 1.207 793 Q HN 0.182 nan 8.270 nan 0.000 0.508 794 E N 1.052 121.378 120.200 0.209 0.000 2.266 794 E HA 0.690 5.036 4.350 -0.006 0.000 0.277 794 E C 0.011 176.914 176.600 0.504 0.000 1.018 794 E CA -0.499 56.107 56.400 0.344 0.000 0.840 794 E CB 1.543 31.369 29.700 0.211 0.000 1.082 794 E HN 0.699 nan 8.360 nan 0.000 0.395 795 G N 2.542 111.645 108.800 0.505 0.000 2.321 795 G HA2 0.147 4.104 3.960 -0.006 0.000 0.298 795 G HA3 0.147 4.104 3.960 -0.006 0.000 0.298 795 G C -3.129 171.936 174.900 0.274 0.000 1.385 795 G CA -0.944 44.381 45.100 0.376 0.000 0.856 795 G HN 0.304 nan 8.290 nan 0.000 0.584 796 P HA 0.704 nan 4.420 nan 0.000 0.279 796 P C -1.089 176.086 177.300 -0.209 0.000 1.252 796 P CA -0.376 62.579 63.100 -0.241 0.000 0.811 796 P CB 0.999 32.520 31.700 -0.298 0.000 1.035 797 F N -1.489 118.151 119.950 -0.516 0.000 2.662 797 F HA 0.724 5.247 4.527 -0.007 0.000 0.312 797 F C -1.855 173.588 175.800 -0.595 0.000 1.113 797 F CA -1.470 56.247 58.000 -0.472 0.000 0.951 797 F CB 0.865 39.549 39.000 -0.527 0.000 1.344 797 F HN -0.015 nan 8.300 nan 0.000 0.462 798 F N 2.060 122.129 119.950 0.199 0.000 2.520 798 F HA 0.690 5.213 4.527 -0.006 0.000 0.322 798 F C -0.782 175.062 175.800 0.073 0.000 1.103 798 F CA -1.020 57.028 58.000 0.081 0.000 0.926 798 F CB 2.125 41.142 39.000 0.029 0.000 1.154 798 F HN 0.440 nan 8.300 nan 0.000 0.453 799 L N 3.966 125.290 121.223 0.168 0.000 2.325 799 L HA 0.463 4.799 4.340 -0.006 0.000 0.281 799 L C -1.106 175.637 176.870 -0.212 0.000 1.004 799 L CA -0.632 54.114 54.840 -0.156 0.000 0.823 799 L CB 1.392 43.280 42.059 -0.285 0.000 1.236 799 L HN 0.496 nan 8.230 nan 0.000 0.415 800 D N 3.670 123.859 120.400 -0.352 0.000 2.217 800 D HA 0.401 5.037 4.640 -0.006 0.000 0.243 800 D C -0.912 175.077 176.300 -0.517 0.000 1.054 800 D CA 0.022 53.866 54.000 -0.261 0.000 0.838 800 D CB 1.897 42.605 40.800 -0.154 0.000 1.162 800 D HN 0.097 nan 8.370 nan 0.000 0.472 801 F N 1.771 121.567 119.950 -0.257 0.000 2.403 801 F HA 0.282 4.806 4.527 -0.006 0.000 0.355 801 F C 0.508 176.181 175.800 -0.212 0.000 1.119 801 F CA -0.963 56.861 58.000 -0.294 0.000 1.007 801 F CB 1.025 39.809 39.000 -0.359 0.000 1.194 801 F HN -0.094 nan 8.300 nan 0.000 0.443 802 N N 2.586 121.212 118.700 -0.124 0.000 2.408 802 N HA 0.545 5.281 4.740 -0.006 0.000 0.280 802 N C -0.570 174.966 175.510 0.044 0.000 1.002 802 N CA -0.347 52.635 53.050 -0.114 0.000 0.907 802 N CB 2.010 40.286 38.487 -0.353 0.000 1.161 802 N HN 0.664 nan 8.380 nan 0.000 0.488 803 S N -0.174 115.658 115.700 0.220 0.000 2.752 803 S HA 0.546 5.012 4.470 -0.006 0.000 0.284 803 S C 0.483 175.195 174.600 0.188 0.000 1.189 803 S CA -0.832 57.523 58.200 0.258 0.000 0.835 803 S CB 0.626 63.899 63.200 0.121 0.000 1.192 803 S HN 0.454 nan 8.310 nan 0.000 0.506 804 I N -2.104 118.522 120.570 0.094 0.000 4.187 804 I HA 0.568 4.735 4.170 -0.006 0.000 0.326 804 I C -0.594 175.542 176.117 0.031 0.000 1.302 804 I CA -0.096 61.223 61.300 0.032 0.000 1.196 804 I CB 0.145 38.129 38.000 -0.026 0.000 1.095 804 I HN 0.360 nan 8.210 nan 0.000 0.411 805 I N 1.984 122.579 120.570 0.041 0.000 2.530 805 I HA 0.523 4.689 4.170 -0.006 0.000 0.297 805 I C -2.404 173.739 176.117 0.042 0.000 1.011 805 I CA -2.297 59.025 61.300 0.036 0.000 1.107 805 I CB 1.630 39.649 38.000 0.032 0.000 1.285 805 I HN -0.161 nan 8.210 nan 0.000 0.436 806 P HA 0.251 nan 4.420 nan 0.000 0.269 806 P C -0.975 176.351 177.300 0.044 0.000 1.209 806 P CA 0.143 63.266 63.100 0.040 0.000 0.776 806 P CB 0.394 32.119 31.700 0.042 0.000 0.876 807 I N 2.402 122.989 120.570 0.028 0.000 2.436 807 I HA 0.267 4.433 4.170 -0.006 0.000 0.289 807 I C 0.390 176.522 176.117 0.025 0.000 1.010 807 I CA -0.883 60.438 61.300 0.036 0.000 1.098 807 I CB 1.701 39.688 38.000 -0.023 0.000 1.266 807 I HN 0.089 nan 8.210 nan 0.000 0.434 808 K N 6.899 127.360 120.400 0.101 0.000 2.276 808 K HA 0.622 4.939 4.320 -0.006 0.000 0.283 808 K C -0.845 175.802 176.600 0.079 0.000 1.044 808 K CA -0.129 56.215 56.287 0.095 0.000 0.944 808 K CB 1.180 33.759 32.500 0.132 0.000 1.012 808 K HN 0.454 nan 8.250 nan 0.000 0.472 809 I N 0.976 121.562 120.570 0.026 0.000 2.647 809 I HA 0.285 4.452 4.170 -0.006 0.000 0.295 809 I C -0.221 175.952 176.117 0.093 0.000 1.078 809 I CA -0.759 60.545 61.300 0.008 0.000 1.048 809 I CB 2.415 40.263 38.000 -0.253 0.000 1.239 809 I HN 0.524 nan 8.210 nan 0.000 0.421 810 T N 3.237 117.873 114.554 0.137 0.000 2.896 810 T HA 0.302 4.648 4.350 -0.006 0.000 0.297 810 T C -1.365 173.445 174.700 0.184 0.000 1.108 810 T CA -0.464 61.723 62.100 0.144 0.000 1.004 810 T CB 2.083 70.999 68.868 0.081 0.000 1.159 810 T HN 0.661 nan 8.240 nan 0.000 0.499 811 Q N 3.031 122.907 119.800 0.127 0.000 2.274 811 Q HA 0.449 4.786 4.340 -0.006 0.000 0.256 811 Q C 0.473 176.412 176.000 -0.101 0.000 0.927 811 Q CA -0.466 55.290 55.803 -0.078 0.000 0.939 811 Q CB 0.974 29.645 28.738 -0.112 0.000 1.201 811 Q HN 0.714 nan 8.270 nan 0.000 0.426 812 L N 2.397 123.531 121.223 -0.148 0.000 2.202 812 L HA 0.068 4.404 4.340 -0.006 0.000 0.205 812 L C 0.793 177.604 176.870 -0.097 0.000 1.083 812 L CA 0.597 55.385 54.840 -0.087 0.000 0.790 812 L CB 0.022 42.048 42.059 -0.055 0.000 0.942 812 L HN 0.731 nan 8.230 nan 0.000 0.452 813 Q N 0.000 119.709 119.800 -0.152 0.000 2.315 813 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 813 Q CA 0.000 55.737 55.803 -0.109 0.000 1.022 813 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 813 Q HN 0.000 nan 8.270 nan 0.000 0.481