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 1w80_1_A DATA FIRST_RESID 691 DATA SEQUENCE PGILAPLAPG SEDNFARFVC KNNGVLFENQ LLQIGLKSEF RQNLGRMFIF DATA SEQUENCE YGNKTSTQFL NFTPTLICAD DLQTNLNLQT KPVDPTVDGG AQVQQVINIE DATA SEQUENCE CISDFTEAPV LNIQFRYGGT FQNVSVKLPI TLNKFFQPTE MASQDFFQRW DATA SEQUENCE KQLSNPQQEV QNIFKAKHPM DTEITKAKII GFGSALLEEV DPNPANFVGA DATA SEQUENCE GIIHTKTTQI GCLLRLEPNL QAQMYRLTLR TSKDTVSQRL CELLSEQF 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 691 P HA 0.000 nan 4.420 nan 0.000 0.216 691 P C 0.000 177.274 177.300 -0.044 0.000 1.155 691 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 691 P CB 0.000 31.671 31.700 -0.049 0.000 0.726 692 G N 2.869 111.644 108.800 -0.041 0.000 2.552 692 G HA2 -0.272 3.663 3.960 -0.041 0.000 0.265 692 G HA3 -0.272 3.663 3.960 -0.041 0.000 0.265 692 G C 0.215 175.086 174.900 -0.048 0.000 1.234 692 G CA 0.004 45.077 45.100 -0.046 0.000 0.944 692 G HN 0.900 nan 8.290 nan 0.000 0.568 693 I N -0.446 120.092 120.570 -0.054 0.000 2.775 693 I HA 0.503 4.649 4.170 -0.041 0.000 0.290 693 I C 0.271 176.356 176.117 -0.053 0.000 1.203 693 I CA -0.217 61.052 61.300 -0.051 0.000 1.433 693 I CB 0.084 38.051 38.000 -0.054 0.000 1.354 693 I HN 0.489 nan 8.210 nan 0.000 0.579 694 L N 6.864 128.058 121.223 -0.049 0.000 2.307 694 L HA 0.620 4.936 4.340 -0.041 0.000 0.284 694 L C 0.699 177.538 176.870 -0.051 0.000 1.023 694 L CA -0.815 53.994 54.840 -0.053 0.000 0.810 694 L CB 1.464 43.493 42.059 -0.049 0.000 1.231 694 L HN 0.856 nan 8.230 nan 0.000 0.423 695 A N 5.352 128.137 122.820 -0.059 0.000 2.531 695 A HA 0.332 4.628 4.320 -0.041 0.000 0.236 695 A C -2.036 175.522 177.584 -0.044 0.000 1.062 695 A CA -0.656 51.349 52.037 -0.052 0.000 0.760 695 A CB -0.637 18.324 19.000 -0.066 0.000 0.995 695 A HN 0.510 nan 8.150 nan 0.000 0.501 696 P HA 0.174 nan 4.420 nan 0.000 0.272 696 P C -0.383 176.903 177.300 -0.022 0.000 1.240 696 P CA -0.259 62.827 63.100 -0.024 0.000 0.791 696 P CB 0.418 32.110 31.700 -0.013 0.000 0.978 697 L N 0.547 121.759 121.223 -0.019 0.000 2.525 697 L HA 0.079 4.395 4.340 -0.041 0.000 0.278 697 L C 1.299 178.179 176.870 0.017 0.000 1.218 697 L CA -0.326 54.507 54.840 -0.013 0.000 0.878 697 L CB -0.222 41.828 42.059 -0.016 0.000 1.127 697 L HN 0.464 nan 8.230 nan 0.000 0.492 698 A N 6.327 129.168 122.820 0.035 0.000 2.531 698 A HA 0.300 4.596 4.320 -0.041 0.000 0.236 698 A C -1.980 175.679 177.584 0.124 0.000 1.062 698 A CA -0.964 51.140 52.037 0.112 0.000 0.760 698 A CB -0.614 18.520 19.000 0.222 0.000 0.995 698 A HN 0.515 nan 8.150 nan 0.000 0.501 699 P HA 0.195 nan 4.420 nan 0.000 0.268 699 P C 1.000 178.371 177.300 0.119 0.000 1.208 699 P CA 1.303 64.461 63.100 0.097 0.000 0.777 699 P CB 0.458 32.206 31.700 0.080 0.000 0.875 700 G N 1.047 109.905 108.800 0.097 0.000 2.196 700 G HA2 -0.364 3.571 3.960 -0.041 0.000 0.268 700 G HA3 -0.364 3.571 3.960 -0.041 0.000 0.268 700 G C 1.389 176.375 174.900 0.143 0.000 0.975 700 G CA 0.797 45.963 45.100 0.110 0.000 0.648 700 G HN 0.665 nan 8.290 nan 0.000 0.538 701 S N -0.060 115.724 115.700 0.140 0.000 2.370 701 S HA -0.144 4.302 4.470 -0.041 0.000 0.226 701 S C 2.045 176.739 174.600 0.158 0.000 1.033 701 S CA 2.211 60.501 58.200 0.150 0.000 1.011 701 S CB -0.111 63.144 63.200 0.092 0.000 0.852 701 S HN 0.670 nan 8.310 nan 0.000 0.457 702 E N 0.906 121.171 120.200 0.108 0.000 2.076 702 E HA -0.037 4.289 4.350 -0.041 0.000 0.190 702 E C 1.524 178.233 176.600 0.181 0.000 0.979 702 E CA 1.477 57.944 56.400 0.111 0.000 0.807 702 E CB -0.433 29.290 29.700 0.038 0.000 0.761 702 E HN 0.480 nan 8.360 nan 0.000 0.454 703 D N 0.358 120.842 120.400 0.140 0.000 2.104 703 D HA -0.157 4.458 4.640 -0.041 0.000 0.194 703 D C 1.569 177.973 176.300 0.172 0.000 0.994 703 D CA 0.958 55.038 54.000 0.132 0.000 0.830 703 D CB -0.413 40.445 40.800 0.097 0.000 0.959 703 D HN 0.191 nan 8.370 nan 0.000 0.452 704 N N -0.055 118.770 118.700 0.207 0.000 2.120 704 N HA -0.152 4.563 4.740 -0.041 0.000 0.188 704 N C 1.765 177.512 175.510 0.394 0.000 1.024 704 N CA 0.462 53.676 53.050 0.273 0.000 0.852 704 N CB -0.407 38.252 38.487 0.287 0.000 1.003 704 N HN 0.199 nan 8.380 nan 0.000 0.424 705 F N 1.969 122.037 119.950 0.197 0.000 2.095 705 F HA -0.138 4.365 4.527 -0.040 0.000 0.298 705 F C 2.278 178.201 175.800 0.205 0.000 1.104 705 F CA 1.490 59.604 58.000 0.190 0.000 1.232 705 F CB -0.373 38.690 39.000 0.105 0.000 0.987 705 F HN 0.008 nan 8.300 nan 0.000 0.475 706 A N 0.684 123.671 122.820 0.278 0.000 2.024 706 A HA -0.208 4.088 4.320 -0.041 0.000 0.220 706 A C 2.199 179.782 177.584 -0.002 0.000 1.164 706 A CA 1.651 53.746 52.037 0.097 0.000 0.643 706 A CB -0.768 18.302 19.000 0.118 0.000 0.806 706 A HN 0.526 nan 8.150 nan 0.000 0.451 707 R N -2.025 118.483 120.500 0.012 0.000 2.285 707 R HA 0.014 4.329 4.340 -0.041 0.000 0.213 707 R C 0.392 176.508 176.300 -0.306 0.000 1.068 707 R CA 0.859 56.868 56.100 -0.151 0.000 1.004 707 R CB -0.246 29.929 30.300 -0.209 0.000 0.873 707 R HN 0.578 nan 8.270 nan 0.000 0.467 708 F N -1.033 118.836 119.950 -0.136 0.000 2.641 708 F HA 0.095 4.600 4.527 -0.037 0.000 0.302 708 F C 1.568 177.244 175.800 -0.208 0.000 1.098 708 F CA -0.190 57.719 58.000 -0.151 0.000 1.318 708 F CB 0.732 39.641 39.000 -0.153 0.000 1.035 708 F HN -0.235 nan 8.300 nan 0.000 0.551 709 V N -1.761 118.105 119.914 -0.080 0.000 2.446 709 V HA -0.200 3.895 4.120 -0.041 0.000 0.244 709 V C 1.542 177.614 176.094 -0.036 0.000 1.039 709 V CA 1.363 63.607 62.300 -0.093 0.000 1.045 709 V CB -0.078 31.713 31.823 -0.053 0.000 0.681 709 V HN 0.408 nan 8.190 nan 0.000 0.459 710 C N 0.371 119.649 119.300 -0.036 0.000 2.974 710 C HA 0.358 4.794 4.460 -0.041 0.000 0.282 710 C C 0.858 175.817 174.990 -0.051 0.000 1.292 710 C CA -0.617 58.394 59.018 -0.013 0.000 1.710 710 C CB -1.467 26.256 27.740 -0.028 0.000 2.036 710 C HN 0.647 nan 8.230 nan 0.000 0.629 711 K N -0.375 119.986 120.400 -0.065 0.000 2.512 711 K HA 0.407 4.703 4.320 -0.041 0.000 0.263 711 K C -0.432 176.184 176.600 0.027 0.000 0.966 711 K CA -0.539 55.712 56.287 -0.060 0.000 0.851 711 K CB 0.851 33.262 32.500 -0.148 0.000 1.395 711 K HN -0.243 nan 8.250 nan 0.000 0.440 712 N N 0.353 119.101 118.700 0.080 0.000 2.197 712 N HA 0.030 4.746 4.740 -0.041 0.000 0.201 712 N C -0.986 174.676 175.510 0.254 0.000 1.148 712 N CA 0.078 53.253 53.050 0.209 0.000 0.883 712 N CB 0.206 38.810 38.487 0.196 0.000 1.012 712 N HN 0.652 nan 8.380 nan 0.000 0.507 713 N N 0.291 119.072 118.700 0.136 0.000 2.314 713 N HA 0.597 5.312 4.740 -0.041 0.000 0.294 713 N C -0.592 174.949 175.510 0.050 0.000 1.029 713 N CA -0.236 52.892 53.050 0.130 0.000 0.845 713 N CB 1.725 40.236 38.487 0.039 0.000 1.321 713 N HN 0.102 nan 8.380 nan 0.000 0.481 714 G N 0.211 109.145 108.800 0.223 0.000 2.316 714 G HA2 0.217 4.152 3.960 -0.041 0.000 0.296 714 G HA3 0.217 4.152 3.960 -0.041 0.000 0.296 714 G C -1.770 173.335 174.900 0.340 0.000 1.399 714 G CA -0.695 44.481 45.100 0.127 0.000 0.833 714 G HN 0.396 nan 8.290 nan 0.000 0.565 715 V N 1.295 121.341 119.914 0.219 0.000 2.470 715 V HA 0.217 4.313 4.120 -0.041 0.000 0.276 715 V C 1.475 177.790 176.094 0.367 0.000 1.040 715 V CA -0.050 62.388 62.300 0.230 0.000 1.008 715 V CB 1.146 33.033 31.823 0.107 0.000 0.990 715 V HN 0.730 nan 8.190 nan 0.000 0.477 716 L N 5.615 127.025 121.223 0.312 0.000 2.202 716 L HA 0.408 4.723 4.340 -0.041 0.000 0.205 716 L C 0.200 177.255 176.870 0.309 0.000 1.083 716 L CA 1.445 56.441 54.840 0.259 0.000 0.790 716 L CB 0.070 42.142 42.059 0.022 0.000 0.942 716 L HN 0.573 nan 8.230 nan 0.000 0.452 717 F N -0.296 119.730 119.950 0.127 0.000 2.596 717 F HA 0.516 5.025 4.527 -0.031 0.000 0.311 717 F C -0.934 174.935 175.800 0.116 0.000 1.116 717 F CA -0.621 57.450 58.000 0.119 0.000 0.957 717 F CB 1.201 40.272 39.000 0.118 0.000 1.250 717 F HN -0.034 nan 8.300 nan 0.000 0.444 718 E N 4.739 124.455 120.200 -0.806 0.000 2.321 718 E HA 0.346 4.671 4.350 -0.041 0.000 0.281 718 E C -1.754 174.429 176.600 -0.694 0.000 0.910 718 E CA -0.662 55.406 56.400 -0.554 0.000 0.770 718 E CB 1.529 31.112 29.700 -0.194 0.000 1.225 718 E HN 0.768 nan 8.360 nan 0.000 0.417 719 N N 1.937 120.402 118.700 -0.393 0.000 3.455 719 N HA 0.122 4.838 4.740 -0.041 0.000 0.358 719 N C 0.352 175.852 175.510 -0.016 0.000 1.580 719 N CA -0.329 52.627 53.050 -0.157 0.000 0.692 719 N CB 0.229 38.697 38.487 -0.031 0.000 1.978 719 N HN 0.469 nan 8.380 nan 0.000 0.651 720 Q N -0.763 119.056 119.800 0.031 0.000 2.369 720 Q HA 0.252 4.567 4.340 -0.041 0.000 0.206 720 Q C 1.270 177.306 176.000 0.061 0.000 0.963 720 Q CA 1.034 56.863 55.803 0.043 0.000 0.894 720 Q CB -0.127 28.642 28.738 0.053 0.000 0.965 720 Q HN 0.502 nan 8.270 nan 0.000 0.475 721 L N -0.909 120.367 121.223 0.089 0.000 2.388 721 L HA 0.246 4.561 4.340 -0.041 0.000 0.209 721 L C 0.256 177.287 176.870 0.268 0.000 1.061 721 L CA -0.053 54.859 54.840 0.119 0.000 0.834 721 L CB 0.356 42.414 42.059 -0.003 0.000 1.029 721 L HN 0.095 nan 8.230 nan 0.000 0.473 722 L N 0.114 121.497 121.223 0.266 0.000 2.431 722 L HA 0.453 4.769 4.340 -0.041 0.000 0.266 722 L C -0.928 176.104 176.870 0.269 0.000 0.978 722 L CA -0.103 54.936 54.840 0.332 0.000 0.822 722 L CB 2.029 44.345 42.059 0.428 0.000 1.310 722 L HN -0.022 nan 8.230 nan 0.000 0.409 723 Q N 4.527 124.465 119.800 0.230 0.000 2.333 723 Q HA 0.625 4.941 4.340 -0.041 0.000 0.267 723 Q C -1.692 174.460 176.000 0.254 0.000 1.012 723 Q CA -0.608 55.304 55.803 0.181 0.000 0.824 723 Q CB 1.666 30.460 28.738 0.093 0.000 1.290 723 Q HN 0.752 nan 8.270 nan 0.000 0.449 724 I N 3.200 123.937 120.570 0.279 0.000 2.382 724 I HA 0.481 4.627 4.170 -0.041 0.000 0.285 724 I C 0.229 176.443 176.117 0.162 0.000 1.007 724 I CA -0.771 60.657 61.300 0.214 0.000 1.142 724 I CB 1.775 39.936 38.000 0.269 0.000 1.289 724 I HN 0.647 nan 8.210 nan 0.000 0.453 725 G N 6.769 115.655 108.800 0.143 0.000 2.432 725 G HA2 0.829 4.764 3.960 -0.041 0.000 0.331 725 G HA3 0.829 4.764 3.960 -0.041 0.000 0.331 725 G C -0.986 174.069 174.900 0.257 0.000 1.170 725 G CA -0.547 44.664 45.100 0.185 0.000 0.943 725 G HN 0.425 nan 8.290 nan 0.000 0.483 726 L N 0.428 121.807 121.223 0.260 0.000 2.370 726 L HA 0.643 4.959 4.340 -0.041 0.000 0.266 726 L C -0.302 176.764 176.870 0.328 0.000 1.002 726 L CA -0.888 54.108 54.840 0.259 0.000 0.818 726 L CB 2.626 44.742 42.059 0.094 0.000 1.325 726 L HN 0.348 nan 8.230 nan 0.000 0.418 727 K N 1.491 122.112 120.400 0.369 0.000 2.535 727 K HA 0.650 4.946 4.320 -0.041 0.000 0.250 727 K C -1.445 175.330 176.600 0.291 0.000 0.948 727 K CA -0.452 56.019 56.287 0.307 0.000 0.796 727 K CB 2.516 35.196 32.500 0.301 0.000 1.216 727 K HN 0.536 nan 8.250 nan 0.000 0.432 728 S N 1.514 117.326 115.700 0.186 0.000 2.632 728 S HA 0.481 4.927 4.470 -0.041 0.000 0.289 728 S C -1.530 173.052 174.600 -0.030 0.000 1.115 728 S CA -0.961 57.257 58.200 0.030 0.000 0.889 728 S CB 1.997 65.233 63.200 0.060 0.000 1.116 728 S HN 0.684 nan 8.310 nan 0.000 0.486 729 E N 0.562 120.586 120.200 -0.293 0.000 2.372 729 E HA 0.641 4.966 4.350 -0.041 0.000 0.279 729 E C -1.822 174.414 176.600 -0.606 0.000 0.946 729 E CA -0.732 55.543 56.400 -0.208 0.000 0.769 729 E CB 1.155 30.824 29.700 -0.053 0.000 1.230 729 E HN 0.371 nan 8.360 nan 0.000 0.442 730 F N 0.649 120.580 119.950 -0.032 0.000 2.577 730 F HA 0.661 5.163 4.527 -0.042 0.000 0.318 730 F C -0.011 175.780 175.800 -0.014 0.000 1.065 730 F CA -0.900 57.074 58.000 -0.042 0.000 0.929 730 F CB 2.591 41.488 39.000 -0.172 0.000 1.237 730 F HN 0.464 nan 8.300 nan 0.000 0.468 731 R N 2.139 122.763 120.500 0.206 0.000 2.523 731 R HA 0.318 4.634 4.340 -0.041 0.000 0.278 731 R C -0.625 175.750 176.300 0.126 0.000 1.150 731 R CA -0.233 55.933 56.100 0.110 0.000 0.987 731 R CB 1.241 31.576 30.300 0.058 0.000 1.232 731 R HN 0.961 nan 8.270 nan 0.000 0.424 732 Q N 1.379 121.194 119.800 0.025 0.000 1.669 732 Q HA -0.347 3.968 4.340 -0.041 0.000 0.383 732 Q C 0.029 176.183 176.000 0.256 0.000 0.879 732 Q CA 1.878 57.669 55.803 -0.020 0.000 0.787 732 Q CB -0.972 27.763 28.738 -0.005 0.000 3.896 732 Q HN 0.894 nan 8.270 nan 0.000 0.687 733 N N 1.636 120.478 118.700 0.236 0.000 2.362 733 N HA 0.137 4.853 4.740 -0.041 0.000 0.204 733 N C -0.073 175.561 175.510 0.206 0.000 1.166 733 N CA 0.385 53.547 53.050 0.186 0.000 0.831 733 N CB 0.019 38.512 38.487 0.010 0.000 1.008 733 N HN 0.258 nan 8.380 nan 0.000 0.472 734 L N -0.861 120.593 121.223 0.385 0.000 2.319 734 L HA 0.807 5.123 4.340 -0.041 0.000 0.267 734 L C 0.395 177.530 176.870 0.441 0.000 1.011 734 L CA -1.166 53.876 54.840 0.337 0.000 0.818 734 L CB 2.128 44.271 42.059 0.140 0.000 1.316 734 L HN 0.052 nan 8.230 nan 0.000 0.432 735 G N 0.394 109.324 108.800 0.217 0.000 2.690 735 G HA2 0.689 4.624 3.960 -0.041 0.000 0.291 735 G HA3 0.689 4.624 3.960 -0.041 0.000 0.291 735 G C -2.002 172.729 174.900 -0.282 0.000 1.403 735 G CA -0.617 44.325 45.100 -0.263 0.000 0.864 735 G HN 0.502 nan 8.290 nan 0.000 0.480 736 R N 0.503 120.734 120.500 -0.447 0.000 2.514 736 R HA 0.586 4.901 4.340 -0.041 0.000 0.296 736 R C -1.075 174.990 176.300 -0.392 0.000 1.012 736 R CA -0.674 55.214 56.100 -0.353 0.000 0.897 736 R CB 1.635 31.779 30.300 -0.260 0.000 1.184 736 R HN 0.584 nan 8.270 nan 0.000 0.440 737 M N 5.076 124.457 119.600 -0.365 0.000 2.294 737 M HA 0.453 4.908 4.480 -0.041 0.000 0.335 737 M C -1.656 174.391 176.300 -0.423 0.000 1.079 737 M CA -0.593 54.551 55.300 -0.260 0.000 0.982 737 M CB 1.144 33.659 32.600 -0.143 0.000 1.651 737 M HN 0.545 nan 8.290 nan 0.000 0.437 738 F N 5.533 125.407 119.950 -0.127 0.000 2.404 738 F HA 0.506 5.009 4.527 -0.040 0.000 0.354 738 F C -0.321 175.278 175.800 -0.335 0.000 1.122 738 F CA -0.398 57.431 58.000 -0.285 0.000 1.080 738 F CB 1.021 39.886 39.000 -0.225 0.000 1.131 738 F HN 0.390 nan 8.300 nan 0.000 0.471 739 I N 4.504 124.858 120.570 -0.360 0.000 2.362 739 I HA 0.335 4.481 4.170 -0.041 0.000 0.289 739 I C -1.020 174.699 176.117 -0.663 0.000 0.994 739 I CA -0.598 60.472 61.300 -0.384 0.000 1.158 739 I CB 1.181 38.971 38.000 -0.351 0.000 1.315 739 I HN 0.345 nan 8.210 nan 0.000 0.451 740 F N 5.388 125.159 119.950 -0.299 0.000 2.436 740 F HA 0.482 4.985 4.527 -0.040 0.000 0.340 740 F C -0.541 175.069 175.800 -0.317 0.000 1.113 740 F CA -0.592 57.283 58.000 -0.209 0.000 1.022 740 F CB 1.164 40.122 39.000 -0.070 0.000 1.128 740 F HN 0.239 nan 8.300 nan 0.000 0.466 741 Y N 1.098 121.527 120.300 0.216 0.000 2.328 741 Y HA 0.589 5.118 4.550 -0.035 0.000 0.333 741 Y C 0.417 176.342 175.900 0.041 0.000 0.958 741 Y CA -1.330 56.866 58.100 0.160 0.000 1.167 741 Y CB 1.813 40.367 38.460 0.157 0.000 1.151 741 Y HN 0.683 nan 8.280 nan 0.000 0.470 742 G N 2.581 111.493 108.800 0.188 0.000 2.417 742 G HA2 0.170 4.106 3.960 -0.041 0.000 0.320 742 G HA3 0.170 4.106 3.960 -0.041 0.000 0.320 742 G C -0.899 174.003 174.900 0.003 0.000 1.204 742 G CA -0.780 44.352 45.100 0.054 0.000 0.923 742 G HN 0.501 nan 8.290 nan 0.000 0.466 743 N N 1.977 120.562 118.700 -0.191 0.000 2.415 743 N HA 0.087 4.803 4.740 -0.041 0.000 0.250 743 N C 0.876 176.271 175.510 -0.192 0.000 1.127 743 N CA -0.203 52.597 53.050 -0.416 0.000 0.945 743 N CB 0.959 38.889 38.487 -0.929 0.000 1.196 743 N HN 0.466 nan 8.380 nan 0.000 0.499 744 K N 0.905 121.285 120.400 -0.034 0.000 2.505 744 K HA 0.018 4.314 4.320 -0.041 0.000 0.192 744 K C 0.598 177.195 176.600 -0.004 0.000 1.025 744 K CA 0.246 56.528 56.287 -0.009 0.000 1.086 744 K CB 0.125 32.646 32.500 0.035 0.000 0.840 744 K HN 0.634 nan 8.250 nan 0.000 0.514 745 T N -3.121 111.419 114.554 -0.023 0.000 2.938 745 T HA 0.166 4.491 4.350 -0.041 0.000 0.285 745 T C 0.994 175.702 174.700 0.013 0.000 1.028 745 T CA -0.845 61.284 62.100 0.049 0.000 1.005 745 T CB 1.731 70.708 68.868 0.182 0.000 1.157 745 T HN -0.025 nan 8.240 nan 0.000 0.550 746 S N -0.507 115.234 115.700 0.068 0.000 2.593 746 S HA 0.220 4.665 4.470 -0.041 0.000 0.217 746 S C 0.469 175.100 174.600 0.053 0.000 0.966 746 S CA -0.495 57.727 58.200 0.038 0.000 0.914 746 S CB -0.500 62.724 63.200 0.041 0.000 0.776 746 S HN 0.801 nan 8.310 nan 0.000 0.523 747 T N 2.717 117.345 114.554 0.123 0.000 2.856 747 T HA 0.359 4.685 4.350 -0.041 0.000 0.283 747 T C -0.398 174.379 174.700 0.129 0.000 1.008 747 T CA -0.697 61.503 62.100 0.168 0.000 0.997 747 T CB 1.566 70.641 68.868 0.345 0.000 0.992 747 T HN 0.255 nan 8.240 nan 0.000 0.454 748 Q N 1.291 121.144 119.800 0.088 0.000 2.421 748 Q HA 0.268 4.584 4.340 -0.041 0.000 0.255 748 Q C -0.852 175.330 176.000 0.302 0.000 1.013 748 Q CA -0.000 55.828 55.803 0.041 0.000 0.895 748 Q CB 0.416 29.181 28.738 0.045 0.000 1.271 748 Q HN 0.435 nan 8.270 nan 0.000 0.460 749 F N 1.939 121.929 119.950 0.067 0.000 2.420 749 F HA 0.433 4.940 4.527 -0.034 0.000 0.342 749 F C 0.040 175.926 175.800 0.144 0.000 1.113 749 F CA -0.995 57.100 58.000 0.159 0.000 1.059 749 F CB 0.443 39.417 39.000 -0.042 0.000 1.128 749 F HN 0.256 nan 8.300 nan 0.000 0.475 750 L N 2.310 123.765 121.223 0.386 0.000 2.333 750 L HA 0.466 4.782 4.340 -0.041 0.000 0.269 750 L C 0.127 177.151 176.870 0.255 0.000 1.010 750 L CA -1.150 53.837 54.840 0.245 0.000 0.818 750 L CB 1.379 43.525 42.059 0.145 0.000 1.306 750 L HN 0.654 nan 8.230 nan 0.000 0.430 751 N N 0.033 118.851 118.700 0.198 0.000 2.725 751 N HA -0.282 4.434 4.740 -0.041 0.000 0.249 751 N C -0.526 175.109 175.510 0.209 0.000 1.103 751 N CA 0.299 53.449 53.050 0.165 0.000 0.707 751 N CB -1.314 37.252 38.487 0.130 0.000 1.043 751 N HN 0.426 nan 8.380 nan 0.000 0.553 752 F N 1.640 121.655 119.950 0.107 0.000 2.519 752 F HA 0.126 4.640 4.527 -0.023 0.000 0.375 752 F C 0.260 176.057 175.800 -0.005 0.000 1.084 752 F CA 0.419 58.463 58.000 0.073 0.000 1.147 752 F CB 0.473 39.475 39.000 0.004 0.000 1.088 752 F HN -0.019 nan 8.300 nan 0.000 0.555 753 T N 7.771 122.088 114.554 -0.394 0.000 3.141 753 T HA 0.265 4.590 4.350 -0.041 0.000 0.377 753 T C -2.749 171.720 174.700 -0.384 0.000 1.258 753 T CA -1.274 60.663 62.100 -0.272 0.000 1.263 753 T CB 0.807 69.609 68.868 -0.111 0.000 1.066 753 T HN 0.231 nan 8.240 nan 0.000 0.546 754 P HA 0.427 nan 4.420 nan 0.000 0.282 754 P C -0.538 176.686 177.300 -0.126 0.000 1.262 754 P CA -0.231 62.697 63.100 -0.287 0.000 0.773 754 P CB 0.668 32.204 31.700 -0.274 0.000 0.879 755 T N 3.676 118.177 114.554 -0.088 0.000 2.861 755 T HA 0.499 4.825 4.350 -0.041 0.000 0.287 755 T C -0.202 174.480 174.700 -0.031 0.000 1.003 755 T CA -0.567 61.502 62.100 -0.053 0.000 0.977 755 T CB 0.792 69.626 68.868 -0.057 0.000 0.996 755 T HN 0.129 nan 8.240 nan 0.000 0.448 756 L N 3.390 124.601 121.223 -0.020 0.000 2.275 756 L HA 0.581 4.897 4.340 -0.041 0.000 0.288 756 L C -0.571 176.287 176.870 -0.021 0.000 1.046 756 L CA -0.704 54.128 54.840 -0.014 0.000 0.805 756 L CB 0.789 42.842 42.059 -0.010 0.000 1.193 756 L HN 0.520 nan 8.230 nan 0.000 0.426 757 I N 2.785 123.343 120.570 -0.020 0.000 2.382 757 I HA 0.343 4.488 4.170 -0.041 0.000 0.286 757 I C -0.667 175.439 176.117 -0.019 0.000 1.002 757 I CA -0.230 61.056 61.300 -0.023 0.000 1.135 757 I CB 1.652 39.635 38.000 -0.027 0.000 1.288 757 I HN 0.549 nan 8.210 nan 0.000 0.448 758 C N 5.033 124.320 119.300 -0.021 0.000 2.417 758 C HA 0.776 5.211 4.460 -0.041 0.000 0.324 758 C C 0.958 175.937 174.990 -0.017 0.000 1.240 758 C CA -0.708 58.299 59.018 -0.019 0.000 1.632 758 C CB 1.226 28.947 27.740 -0.032 0.000 2.241 758 C HN 0.860 nan 8.230 nan 0.000 0.499 759 A N 2.377 125.191 122.820 -0.009 0.000 2.536 759 A HA 0.124 4.420 4.320 -0.041 0.000 0.234 759 A C 0.902 178.481 177.584 -0.008 0.000 1.076 759 A CA 0.374 52.408 52.037 -0.006 0.000 0.769 759 A CB 0.154 19.157 19.000 0.005 0.000 1.020 759 A HN 0.929 nan 8.150 nan 0.000 0.508 760 D N 0.321 120.716 120.400 -0.007 0.000 2.144 760 D HA -0.092 4.524 4.640 -0.041 0.000 0.200 760 D C 0.892 177.187 176.300 -0.007 0.000 0.978 760 D CA 1.748 55.742 54.000 -0.010 0.000 0.833 760 D CB -0.107 40.688 40.800 -0.009 0.000 0.961 760 D HN 0.605 nan 8.370 nan 0.000 0.470 761 D N -0.190 120.211 120.400 0.002 0.000 2.123 761 D HA -0.067 4.549 4.640 -0.041 0.000 0.200 761 D C 2.016 178.322 176.300 0.011 0.000 0.976 761 D CA 0.171 54.177 54.000 0.009 0.000 0.831 761 D CB -0.351 40.461 40.800 0.019 0.000 0.974 761 D HN 0.053 nan 8.370 nan 0.000 0.469 762 L N 1.326 122.558 121.223 0.015 0.000 2.021 762 L HA -0.251 4.065 4.340 -0.041 0.000 0.215 762 L C 2.050 178.886 176.870 -0.058 0.000 1.074 762 L CA 1.848 56.687 54.840 -0.003 0.000 0.760 762 L CB -0.716 41.344 42.059 0.003 0.000 0.889 762 L HN 0.051 nan 8.230 nan 0.000 0.433 763 Q N -1.312 118.461 119.800 -0.046 0.000 2.135 763 Q HA -0.226 4.090 4.340 -0.041 0.000 0.204 763 Q C 1.997 177.964 176.000 -0.056 0.000 0.981 763 Q CA 2.229 57.998 55.803 -0.056 0.000 0.856 763 Q CB -0.458 28.256 28.738 -0.039 0.000 0.902 763 Q HN 0.801 nan 8.270 nan 0.000 0.425 764 T N -2.386 112.145 114.554 -0.039 0.000 2.995 764 T HA -0.070 4.256 4.350 -0.041 0.000 0.269 764 T C 1.196 175.870 174.700 -0.043 0.000 1.091 764 T CA 1.427 63.507 62.100 -0.034 0.000 1.128 764 T CB -0.150 68.708 68.868 -0.018 0.000 0.891 764 T HN 0.282 nan 8.240 nan 0.000 0.492 765 N N -0.119 118.551 118.700 -0.051 0.000 2.388 765 N HA 0.310 5.025 4.740 -0.041 0.000 0.176 765 N C -0.524 174.884 175.510 -0.170 0.000 1.062 765 N CA -0.124 52.898 53.050 -0.047 0.000 0.895 765 N CB 0.417 38.937 38.487 0.055 0.000 1.018 765 N HN 0.246 nan 8.380 nan 0.000 0.456 766 L N 1.147 122.226 121.223 -0.240 0.000 2.441 766 L HA 0.407 4.723 4.340 -0.041 0.000 0.270 766 L C -1.789 174.966 176.870 -0.191 0.000 0.973 766 L CA -0.691 53.948 54.840 -0.334 0.000 0.842 766 L CB 1.361 43.039 42.059 -0.636 0.000 1.239 766 L HN -0.075 nan 8.230 nan 0.000 0.406 767 N N 6.192 124.806 118.700 -0.144 0.000 2.455 767 N HA 0.521 5.237 4.740 -0.041 0.000 0.280 767 N C -1.157 174.307 175.510 -0.076 0.000 1.055 767 N CA -0.187 52.806 53.050 -0.094 0.000 0.961 767 N CB 2.011 40.456 38.487 -0.071 0.000 1.121 767 N HN 0.555 nan 8.380 nan 0.000 0.476 768 L N 1.625 122.809 121.223 -0.064 0.000 2.333 768 L HA 0.395 4.711 4.340 -0.041 0.000 0.280 768 L C 0.126 176.968 176.870 -0.047 0.000 1.004 768 L CA -0.654 54.157 54.840 -0.050 0.000 0.820 768 L CB 1.785 43.816 42.059 -0.046 0.000 1.247 768 L HN 0.304 nan 8.230 nan 0.000 0.416 769 Q N 2.893 122.663 119.800 -0.050 0.000 2.337 769 Q HA 0.600 4.915 4.340 -0.041 0.000 0.270 769 Q C -1.439 174.526 176.000 -0.058 0.000 1.043 769 Q CA -0.080 55.694 55.803 -0.049 0.000 0.794 769 Q CB 2.712 31.422 28.738 -0.047 0.000 1.281 769 Q HN 0.737 nan 8.270 nan 0.000 0.446 770 T N 2.355 116.881 114.554 -0.047 0.000 2.671 770 T HA 0.633 4.959 4.350 -0.041 0.000 0.300 770 T C -1.644 173.036 174.700 -0.033 0.000 1.238 770 T CA -0.451 61.620 62.100 -0.049 0.000 1.020 770 T CB 1.335 70.177 68.868 -0.044 0.000 1.503 770 T HN 0.535 nan 8.240 nan 0.000 0.497 771 K N 2.237 122.622 120.400 -0.025 0.000 2.482 771 K HA 0.550 4.845 4.320 -0.041 0.000 0.251 771 K C -2.567 174.034 176.600 0.002 0.000 0.936 771 K CA -1.686 54.593 56.287 -0.012 0.000 0.791 771 K CB 2.021 34.513 32.500 -0.013 0.000 1.213 771 K HN 0.400 nan 8.250 nan 0.000 0.428 772 P HA 0.048 nan 4.420 nan 0.000 0.274 772 P C -0.072 177.249 177.300 0.034 0.000 1.231 772 P CA -0.605 62.505 63.100 0.017 0.000 0.790 772 P CB 0.747 32.450 31.700 0.006 0.000 0.951 773 V N -1.238 118.710 119.914 0.057 0.000 3.096 773 V HA 0.130 4.226 4.120 -0.041 0.000 0.306 773 V C 0.674 176.809 176.094 0.068 0.000 1.088 773 V CA -0.562 61.782 62.300 0.075 0.000 1.129 773 V CB -0.009 31.883 31.823 0.115 0.000 1.014 773 V HN 0.602 nan 8.190 nan 0.000 0.486 774 D N 3.535 123.968 120.400 0.055 0.000 2.525 774 D HA 0.071 4.687 4.640 -0.041 0.000 0.235 774 D C -1.688 174.661 176.300 0.082 0.000 1.137 774 D CA -0.848 53.181 54.000 0.049 0.000 0.868 774 D CB 1.771 42.587 40.800 0.025 0.000 1.180 774 D HN 0.525 nan 8.370 nan 0.000 0.465 775 P HA 0.041 nan 4.420 nan 0.000 0.237 775 P C -0.208 177.186 177.300 0.155 0.000 1.178 775 P CA 0.448 63.634 63.100 0.143 0.000 0.766 775 P CB 0.328 32.090 31.700 0.103 0.000 0.876 776 T N 0.240 114.842 114.554 0.080 0.000 2.779 776 T HA 0.441 4.766 4.350 -0.041 0.000 0.280 776 T C -0.486 174.186 174.700 -0.047 0.000 0.987 776 T CA -0.412 61.718 62.100 0.049 0.000 0.966 776 T CB 1.701 70.588 68.868 0.031 0.000 0.933 776 T HN -0.378 nan 8.240 nan 0.000 0.442 777 V N 3.771 123.615 119.914 -0.118 0.000 2.443 777 V HA 0.309 4.405 4.120 -0.041 0.000 0.293 777 V C -0.245 175.664 176.094 -0.308 0.000 1.021 777 V CA -1.131 60.991 62.300 -0.297 0.000 0.848 777 V CB 1.685 33.141 31.823 -0.613 0.000 0.998 777 V HN 0.806 nan 8.190 nan 0.000 0.424 778 D N 3.017 123.278 120.400 -0.230 0.000 2.382 778 D HA 0.273 4.889 4.640 -0.041 0.000 0.240 778 D C 0.777 176.912 176.300 -0.276 0.000 1.146 778 D CA 0.490 54.374 54.000 -0.194 0.000 0.897 778 D CB 1.253 41.981 40.800 -0.120 0.000 1.197 778 D HN 0.718 nan 8.370 nan 0.000 0.432 779 G N -0.620 108.057 108.800 -0.206 0.000 2.414 779 G HA2 0.351 4.287 3.960 -0.041 0.000 0.236 779 G HA3 0.351 4.287 3.960 -0.041 0.000 0.236 779 G C 1.142 175.945 174.900 -0.162 0.000 1.293 779 G CA 0.036 45.017 45.100 -0.198 0.000 0.869 779 G HN 0.734 nan 8.290 nan 0.000 0.556 780 G N 0.187 108.890 108.800 -0.162 0.000 2.196 780 G HA2 0.088 4.024 3.960 -0.041 0.000 0.268 780 G HA3 0.088 4.024 3.960 -0.041 0.000 0.268 780 G C 0.718 175.543 174.900 -0.125 0.000 0.975 780 G CA 0.981 46.010 45.100 -0.119 0.000 0.648 780 G HN 1.914 nan 8.290 nan 0.000 0.538 781 A N -0.647 122.069 122.820 -0.174 0.000 2.279 781 A HA 0.791 5.086 4.320 -0.041 0.000 0.303 781 A C 0.250 177.757 177.584 -0.129 0.000 1.108 781 A CA 0.398 52.351 52.037 -0.141 0.000 0.830 781 A CB 0.905 19.813 19.000 -0.155 0.000 1.106 781 A HN 0.710 nan 8.150 nan 0.000 0.493 782 Q N 0.777 120.544 119.800 -0.055 0.000 2.325 782 Q HA 0.569 4.884 4.340 -0.041 0.000 0.270 782 Q C -0.972 175.059 176.000 0.050 0.000 1.020 782 Q CA -0.694 55.117 55.803 0.012 0.000 0.785 782 Q CB 1.598 30.368 28.738 0.053 0.000 1.259 782 Q HN 0.867 nan 8.270 nan 0.000 0.452 783 V N 0.949 120.906 119.914 0.072 0.000 3.096 783 V HA 0.745 4.840 4.120 -0.041 0.000 0.319 783 V C -0.888 175.325 176.094 0.198 0.000 1.103 783 V CA -0.627 61.733 62.300 0.101 0.000 1.016 783 V CB 1.695 33.527 31.823 0.015 0.000 1.090 783 V HN 0.953 nan 8.190 nan 0.000 0.449 784 Q N 0.902 120.779 119.800 0.129 0.000 2.565 784 Q HA 0.700 5.016 4.340 -0.041 0.000 0.294 784 Q C -1.699 174.323 176.000 0.036 0.000 1.005 784 Q CA -0.998 54.806 55.803 0.002 0.000 0.771 784 Q CB 2.451 31.021 28.738 -0.279 0.000 1.486 784 Q HN 0.976 nan 8.270 nan 0.000 0.422 785 Q N -0.226 119.550 119.800 -0.039 0.000 2.456 785 Q HA 0.724 5.039 4.340 -0.041 0.000 0.284 785 Q C -1.542 174.347 176.000 -0.186 0.000 1.061 785 Q CA -1.037 54.743 55.803 -0.039 0.000 0.799 785 Q CB 2.495 31.273 28.738 0.067 0.000 1.445 785 Q HN 0.428 nan 8.270 nan 0.000 0.411 786 V N 2.682 122.465 119.914 -0.218 0.000 2.417 786 V HA 0.471 4.566 4.120 -0.041 0.000 0.291 786 V C -0.435 175.493 176.094 -0.277 0.000 1.024 786 V CA -0.574 61.479 62.300 -0.411 0.000 0.861 786 V CB 1.327 32.891 31.823 -0.432 0.000 0.985 786 V HN 0.668 nan 8.190 nan 0.000 0.436 787 I N 4.917 125.313 120.570 -0.291 0.000 2.362 787 I HA 0.416 4.561 4.170 -0.041 0.000 0.289 787 I C -0.157 175.844 176.117 -0.193 0.000 0.994 787 I CA -0.437 60.755 61.300 -0.180 0.000 1.158 787 I CB 1.315 39.241 38.000 -0.123 0.000 1.315 787 I HN 0.515 nan 8.210 nan 0.000 0.451 788 N N 7.659 126.275 118.700 -0.141 0.000 2.426 788 N HA 0.539 5.255 4.740 -0.041 0.000 0.275 788 N C -0.752 174.722 175.510 -0.061 0.000 1.019 788 N CA -0.219 52.763 53.050 -0.114 0.000 0.941 788 N CB 2.154 40.583 38.487 -0.096 0.000 1.123 788 N HN 0.452 nan 8.380 nan 0.000 0.486 789 I N 0.872 121.427 120.570 -0.025 0.000 2.433 789 I HA 0.278 4.423 4.170 -0.041 0.000 0.292 789 I C 0.144 176.305 176.117 0.074 0.000 1.001 789 I CA -0.576 60.754 61.300 0.051 0.000 1.119 789 I CB 2.056 40.164 38.000 0.181 0.000 1.289 789 I HN 0.339 nan 8.210 nan 0.000 0.438 790 E N 5.797 126.000 120.200 0.004 0.000 2.241 790 E HA 0.267 4.593 4.350 -0.041 0.000 0.263 790 E C -1.624 174.867 176.600 -0.181 0.000 0.882 790 E CA -0.624 55.746 56.400 -0.051 0.000 0.769 790 E CB 2.070 31.744 29.700 -0.044 0.000 1.185 790 E HN 0.740 nan 8.360 nan 0.000 0.415 791 C N 7.304 126.380 119.300 -0.373 0.000 2.394 791 C HA 0.329 4.765 4.460 -0.041 0.000 0.362 791 C C 1.375 176.213 174.990 -0.253 0.000 1.268 791 C CA -0.537 58.170 59.018 -0.519 0.000 1.828 791 C CB -0.892 26.153 27.740 -1.158 0.000 2.442 791 C HN 0.812 nan 8.230 nan 0.000 0.549 792 I N 4.241 124.713 120.570 -0.163 0.000 2.810 792 I HA 0.116 4.262 4.170 -0.041 0.000 0.262 792 I C 1.331 177.419 176.117 -0.048 0.000 1.131 792 I CA 0.928 62.176 61.300 -0.087 0.000 1.453 792 I CB -0.910 37.047 38.000 -0.072 0.000 1.161 792 I HN 0.850 nan 8.210 nan 0.000 0.444 793 S N 0.188 115.877 115.700 -0.018 0.000 2.671 793 S HA 0.268 4.714 4.470 -0.041 0.000 0.277 793 S C -0.856 173.814 174.600 0.117 0.000 1.165 793 S CA -0.974 57.241 58.200 0.026 0.000 0.822 793 S CB 2.115 65.328 63.200 0.021 0.000 1.150 793 S HN 0.294 nan 8.310 nan 0.000 0.479 794 D N 0.257 120.707 120.400 0.084 0.000 2.443 794 D HA 0.296 4.912 4.640 -0.041 0.000 0.239 794 D C -0.405 175.990 176.300 0.158 0.000 1.136 794 D CA 0.088 54.129 54.000 0.068 0.000 0.879 794 D CB 0.167 40.949 40.800 -0.031 0.000 1.195 794 D HN 0.585 nan 8.370 nan 0.000 0.443 795 F N -1.669 118.278 119.950 -0.004 0.000 2.631 795 F HA 0.468 4.972 4.527 -0.040 0.000 0.308 795 F C -0.071 175.745 175.800 0.027 0.000 1.097 795 F CA -0.949 57.057 58.000 0.009 0.000 0.952 795 F CB 1.770 40.778 39.000 0.015 0.000 1.307 795 F HN 0.170 nan 8.300 nan 0.000 0.450 796 T N -0.995 113.620 114.554 0.103 0.000 2.964 796 T HA 0.158 4.484 4.350 -0.041 0.000 0.250 796 T C 0.133 174.903 174.700 0.116 0.000 0.982 796 T CA 0.182 62.294 62.100 0.020 0.000 0.959 796 T CB 0.040 68.916 68.868 0.014 0.000 1.141 796 T HN 0.481 nan 8.240 nan 0.000 0.494 797 E N 1.788 122.104 120.200 0.192 0.000 2.349 797 E HA 0.621 4.947 4.350 -0.041 0.000 0.262 797 E C -0.337 176.408 176.600 0.241 0.000 1.088 797 E CA -0.265 56.227 56.400 0.154 0.000 0.899 797 E CB 1.100 30.861 29.700 0.103 0.000 1.044 797 E HN 0.352 nan 8.360 nan 0.000 0.420 798 A N 2.837 125.743 122.820 0.143 0.000 2.324 798 A HA 0.606 4.902 4.320 -0.041 0.000 0.330 798 A C -2.320 175.319 177.584 0.092 0.000 1.165 798 A CA -1.571 50.573 52.037 0.180 0.000 0.813 798 A CB 0.427 19.506 19.000 0.132 0.000 1.197 798 A HN 0.298 nan 8.150 nan 0.000 0.484 799 P HA 0.286 nan 4.420 nan 0.000 0.269 799 P C -0.729 176.589 177.300 0.031 0.000 1.215 799 P CA -0.146 62.979 63.100 0.042 0.000 0.780 799 P CB 0.584 32.306 31.700 0.037 0.000 0.898 800 V N 3.323 123.239 119.914 0.004 0.000 2.435 800 V HA 0.248 4.344 4.120 -0.041 0.000 0.290 800 V C 0.084 176.174 176.094 -0.007 0.000 1.030 800 V CA -0.617 61.678 62.300 -0.008 0.000 0.881 800 V CB 1.346 33.153 31.823 -0.027 0.000 0.983 800 V HN 0.367 nan 8.190 nan 0.000 0.445 801 L N 5.842 127.063 121.223 -0.003 0.000 2.257 801 L HA 0.474 4.789 4.340 -0.041 0.000 0.290 801 L C 0.004 176.853 176.870 -0.034 0.000 1.044 801 L CA 0.451 55.291 54.840 -0.001 0.000 0.810 801 L CB 0.744 42.821 42.059 0.031 0.000 1.193 801 L HN 0.730 nan 8.230 nan 0.000 0.425 802 N N 5.612 124.282 118.700 -0.049 0.000 2.392 802 N HA 0.434 5.150 4.740 -0.041 0.000 0.283 802 N C -1.446 173.997 175.510 -0.112 0.000 1.003 802 N CA -0.444 52.557 53.050 -0.081 0.000 0.892 802 N CB 1.276 39.718 38.487 -0.075 0.000 1.193 802 N HN 0.542 nan 8.380 nan 0.000 0.487 803 I N 2.193 122.681 120.570 -0.136 0.000 2.436 803 I HA 0.316 4.462 4.170 -0.041 0.000 0.289 803 I C -0.225 175.812 176.117 -0.132 0.000 1.010 803 I CA -0.425 60.755 61.300 -0.201 0.000 1.098 803 I CB 1.948 39.847 38.000 -0.168 0.000 1.266 803 I HN 0.341 nan 8.210 nan 0.000 0.434 804 Q N 6.050 125.756 119.800 -0.157 0.000 2.372 804 Q HA 0.815 5.131 4.340 -0.041 0.000 0.273 804 Q C -1.456 174.555 176.000 0.019 0.000 1.078 804 Q CA -0.809 54.927 55.803 -0.111 0.000 0.806 804 Q CB 3.089 31.769 28.738 -0.096 0.000 1.332 804 Q HN 0.599 nan 8.270 nan 0.000 0.435 805 F N -2.127 117.746 119.950 -0.127 0.000 2.741 805 F HA 0.578 5.081 4.527 -0.040 0.000 0.311 805 F C -1.442 174.314 175.800 -0.073 0.000 1.149 805 F CA -1.357 56.611 58.000 -0.055 0.000 0.930 805 F CB 1.034 40.062 39.000 0.046 0.000 1.312 805 F HN 0.257 nan 8.300 nan 0.000 0.450 806 R N 0.871 121.391 120.500 0.033 0.000 2.368 806 R HA 0.490 4.806 4.340 -0.041 0.000 0.302 806 R C -1.977 174.395 176.300 0.120 0.000 1.002 806 R CA -0.919 55.065 56.100 -0.193 0.000 0.929 806 R CB 1.645 31.776 30.300 -0.282 0.000 1.073 806 R HN 0.754 nan 8.270 nan 0.000 0.464 807 Y N 2.292 122.505 120.300 -0.145 0.000 2.349 807 Y HA 0.345 4.868 4.550 -0.045 0.000 0.324 807 Y C 0.535 176.425 175.900 -0.017 0.000 1.005 807 Y CA 0.068 58.200 58.100 0.053 0.000 1.240 807 Y CB 0.768 39.262 38.460 0.057 0.000 1.117 807 Y HN 0.945 nan 8.280 nan 0.000 0.463 808 G N 4.044 112.681 108.800 -0.271 0.000 2.629 808 G HA2 -0.381 3.554 3.960 -0.041 0.000 0.313 808 G HA3 -0.381 3.554 3.960 -0.041 0.000 0.313 808 G C 1.087 175.851 174.900 -0.226 0.000 1.217 808 G CA 0.401 45.328 45.100 -0.289 0.000 0.994 808 G HN 1.565 nan 8.290 nan 0.000 0.549 809 G N 0.445 109.121 108.800 -0.207 0.000 2.985 809 G HA2 0.455 4.391 3.960 -0.041 0.000 0.209 809 G HA3 0.455 4.391 3.960 -0.041 0.000 0.209 809 G C 0.914 175.716 174.900 -0.163 0.000 1.165 809 G CA 1.897 46.910 45.100 -0.146 0.000 0.776 809 G HN 1.648 nan 8.290 nan 0.000 0.541 810 T N -2.104 112.320 114.554 -0.217 0.000 2.927 810 T HA 0.686 5.011 4.350 -0.041 0.000 0.281 810 T C -0.797 173.653 174.700 -0.418 0.000 0.998 810 T CA -0.750 61.263 62.100 -0.144 0.000 1.019 810 T CB 1.712 70.572 68.868 -0.014 0.000 1.061 810 T HN -0.101 nan 8.240 nan 0.000 0.518 811 F N 0.969 120.863 119.950 -0.092 0.000 2.493 811 F HA 0.466 4.968 4.527 -0.042 0.000 0.329 811 F C 0.314 175.959 175.800 -0.257 0.000 1.126 811 F CA -0.913 56.990 58.000 -0.162 0.000 0.937 811 F CB 2.211 41.143 39.000 -0.112 0.000 1.146 811 F HN 0.396 nan 8.300 nan 0.000 0.442 812 Q N 2.831 122.390 119.800 -0.402 0.000 2.309 812 Q HA 0.415 4.731 4.340 -0.041 0.000 0.264 812 Q C -1.111 174.617 176.000 -0.453 0.000 1.008 812 Q CA -0.725 54.717 55.803 -0.602 0.000 0.853 812 Q CB 2.655 30.533 28.738 -1.432 0.000 1.314 812 Q HN 0.543 nan 8.270 nan 0.000 0.448 813 N N 1.287 119.827 118.700 -0.266 0.000 2.519 813 N HA 0.331 5.047 4.740 -0.041 0.000 0.291 813 N C -1.916 173.511 175.510 -0.138 0.000 1.107 813 N CA -0.068 52.880 53.050 -0.171 0.000 0.904 813 N CB 1.612 40.032 38.487 -0.111 0.000 1.500 813 N HN 0.227 nan 8.380 nan 0.000 0.510 814 V N 1.634 121.459 119.914 -0.149 0.000 2.656 814 V HA 0.613 4.708 4.120 -0.041 0.000 0.307 814 V C -0.252 175.723 176.094 -0.199 0.000 1.051 814 V CA -0.589 61.578 62.300 -0.222 0.000 0.893 814 V CB 1.907 33.497 31.823 -0.387 0.000 0.999 814 V HN 0.641 nan 8.190 nan 0.000 0.426 815 S N 3.051 118.644 115.700 -0.179 0.000 2.561 815 S HA 0.828 5.274 4.470 -0.041 0.000 0.303 815 S C -0.595 173.940 174.600 -0.108 0.000 1.110 815 S CA -0.666 57.461 58.200 -0.122 0.000 1.034 815 S CB 1.827 64.979 63.200 -0.079 0.000 1.010 815 S HN 0.932 nan 8.310 nan 0.000 0.482 816 V N 0.523 120.392 119.914 -0.076 0.000 2.971 816 V HA 0.632 4.727 4.120 -0.041 0.000 0.309 816 V C -0.699 175.399 176.094 0.006 0.000 1.130 816 V CA -1.252 61.037 62.300 -0.018 0.000 0.964 816 V CB 1.740 33.573 31.823 0.018 0.000 1.029 816 V HN 0.734 nan 8.190 nan 0.000 0.427 817 K N 1.995 122.407 120.400 0.021 0.000 2.368 817 K HA 0.429 4.724 4.320 -0.041 0.000 0.282 817 K C -0.818 175.884 176.600 0.170 0.000 1.035 817 K CA -0.483 55.819 56.287 0.026 0.000 0.973 817 K CB 0.900 33.300 32.500 -0.167 0.000 0.957 817 K HN 0.691 nan 8.250 nan 0.000 0.474 818 L N 7.780 129.098 121.223 0.159 0.000 2.290 818 L HA 0.257 4.573 4.340 -0.041 0.000 0.284 818 L C -2.072 174.960 176.870 0.270 0.000 1.078 818 L CA -1.914 53.012 54.840 0.143 0.000 0.815 818 L CB 1.070 43.178 42.059 0.080 0.000 1.162 818 L HN 0.529 nan 8.230 nan 0.000 0.435 819 P HA 0.178 nan 4.420 nan 0.000 0.231 819 P C -0.749 176.567 177.300 0.026 0.000 1.811 819 P CA 0.206 63.267 63.100 -0.067 0.000 1.051 819 P CB -0.378 31.121 31.700 -0.335 0.000 1.951 820 I N 2.594 123.273 120.570 0.181 0.000 2.355 820 I HA 0.325 4.470 4.170 -0.041 0.000 0.288 820 I C 0.575 176.911 176.117 0.365 0.000 0.999 820 I CA -0.242 61.198 61.300 0.234 0.000 1.163 820 I CB 1.969 40.129 38.000 0.267 0.000 1.316 820 I HN 0.126 nan 8.210 nan 0.000 0.454 821 T N 2.191 116.868 114.554 0.205 0.000 2.896 821 T HA 0.328 4.653 4.350 -0.041 0.000 0.297 821 T C 0.461 175.129 174.700 -0.054 0.000 1.108 821 T CA -0.802 61.359 62.100 0.102 0.000 1.004 821 T CB 2.102 70.925 68.868 -0.075 0.000 1.159 821 T HN 0.336 nan 8.240 nan 0.000 0.499 822 L N 1.877 122.853 121.223 -0.411 0.000 2.079 822 L HA -0.083 4.233 4.340 -0.041 0.000 0.210 822 L C 2.334 179.052 176.870 -0.252 0.000 1.081 822 L CA 2.194 56.761 54.840 -0.455 0.000 0.752 822 L CB -0.987 40.714 42.059 -0.596 0.000 0.896 822 L HN 0.893 nan 8.230 nan 0.000 0.433 823 N N -1.422 117.026 118.700 -0.420 0.000 2.453 823 N HA -0.197 4.519 4.740 -0.041 0.000 0.183 823 N C 1.242 176.460 175.510 -0.487 0.000 1.041 823 N CA 0.629 53.334 53.050 -0.575 0.000 0.900 823 N CB -0.344 37.435 38.487 -1.180 0.000 0.961 823 N HN 0.304 nan 8.380 nan 0.000 0.443 824 K N 0.411 120.397 120.400 -0.689 0.000 2.360 824 K HA -0.034 4.261 4.320 -0.041 0.000 0.201 824 K C 0.401 176.295 176.600 -1.176 0.000 1.046 824 K CA 0.541 56.082 56.287 -1.244 0.000 0.945 824 K CB -0.300 30.934 32.500 -2.109 0.000 0.750 824 K HN 0.334 nan 8.250 nan 0.000 0.464 825 F N -0.886 118.958 119.950 -0.178 0.000 2.647 825 F HA 0.188 4.689 4.527 -0.042 0.000 0.300 825 F C 0.307 176.201 175.800 0.157 0.000 1.106 825 F CA -0.923 57.095 58.000 0.029 0.000 1.313 825 F CB 0.013 39.074 39.000 0.102 0.000 1.007 825 F HN -0.215 nan 8.300 nan 0.000 0.536 826 F N 2.891 122.814 119.950 -0.046 0.000 2.391 826 F HA 0.486 4.988 4.527 -0.040 0.000 0.359 826 F C -0.128 175.668 175.800 -0.006 0.000 1.122 826 F CA -1.165 56.818 58.000 -0.029 0.000 1.120 826 F CB 0.380 39.252 39.000 -0.212 0.000 1.142 826 F HN -0.081 nan 8.300 nan 0.000 0.483 827 Q N 7.369 127.210 119.800 0.067 0.000 2.342 827 Q HA 0.416 4.731 4.340 -0.041 0.000 0.267 827 Q C -2.571 173.325 176.000 -0.173 0.000 1.038 827 Q CA -2.240 53.516 55.803 -0.079 0.000 0.832 827 Q CB 2.039 30.784 28.738 0.012 0.000 1.323 827 Q HN 0.368 nan 8.270 nan 0.000 0.448 828 P HA 0.092 nan 4.420 nan 0.000 0.271 828 P C -0.727 176.542 177.300 -0.052 0.000 1.216 828 P CA -0.046 62.961 63.100 -0.154 0.000 0.776 828 P CB 0.496 32.138 31.700 -0.098 0.000 0.881 829 T N 2.422 116.959 114.554 -0.028 0.000 2.864 829 T HA 0.217 4.542 4.350 -0.041 0.000 0.310 829 T C -0.180 174.543 174.700 0.037 0.000 1.040 829 T CA -0.645 61.471 62.100 0.028 0.000 0.977 829 T CB 0.579 69.483 68.868 0.060 0.000 0.976 829 T HN 0.249 nan 8.240 nan 0.000 0.459 830 E N 4.368 124.586 120.200 0.030 0.000 2.360 830 E HA 0.437 4.762 4.350 -0.041 0.000 0.269 830 E C 0.207 176.834 176.600 0.046 0.000 1.022 830 E CA -0.073 56.346 56.400 0.031 0.000 0.887 830 E CB 0.908 30.620 29.700 0.020 0.000 0.990 830 E HN 0.780 nan 8.360 nan 0.000 0.426 831 M N -0.726 118.905 119.600 0.052 0.000 2.562 831 M HA 0.654 5.110 4.480 -0.041 0.000 0.281 831 M C -1.135 175.199 176.300 0.057 0.000 1.195 831 M CA -1.023 54.316 55.300 0.066 0.000 0.888 831 M CB 1.612 34.272 32.600 0.101 0.000 1.731 831 M HN 0.276 nan 8.290 nan 0.000 0.493 832 A N 1.175 124.030 122.820 0.059 0.000 2.296 832 A HA 0.515 4.811 4.320 -0.041 0.000 0.264 832 A C 1.042 178.670 177.584 0.074 0.000 1.097 832 A CA 0.226 52.294 52.037 0.052 0.000 0.811 832 A CB 0.792 19.826 19.000 0.056 0.000 1.072 832 A HN 1.046 nan 8.150 nan 0.000 0.495 833 S N -1.090 114.650 115.700 0.067 0.000 2.383 833 S HA -0.197 4.248 4.470 -0.041 0.000 0.229 833 S C 1.936 176.685 174.600 0.247 0.000 1.030 833 S CA 2.079 60.343 58.200 0.106 0.000 1.002 833 S CB -0.399 62.885 63.200 0.140 0.000 0.829 833 S HN 0.729 nan 8.310 nan 0.000 0.467 834 Q N -0.118 119.807 119.800 0.208 0.000 2.079 834 Q HA -0.121 4.194 4.340 -0.041 0.000 0.200 834 Q C 1.558 177.682 176.000 0.206 0.000 0.974 834 Q CA 1.637 57.576 55.803 0.226 0.000 0.840 834 Q CB -0.127 28.694 28.738 0.138 0.000 0.898 834 Q HN 0.527 nan 8.270 nan 0.000 0.430 835 D N -0.251 120.238 120.400 0.149 0.000 2.117 835 D HA -0.153 4.462 4.640 -0.041 0.000 0.198 835 D C 1.494 177.857 176.300 0.105 0.000 0.982 835 D CA 0.740 54.807 54.000 0.112 0.000 0.828 835 D CB -0.304 40.552 40.800 0.092 0.000 0.967 835 D HN 0.187 nan 8.370 nan 0.000 0.464 836 F N 0.473 120.403 119.950 -0.033 0.000 2.069 836 F HA -0.231 4.271 4.527 -0.041 0.000 0.298 836 F C 2.065 177.815 175.800 -0.083 0.000 1.113 836 F CA 1.525 59.446 58.000 -0.131 0.000 1.214 836 F CB -0.446 38.345 39.000 -0.349 0.000 0.978 836 F HN -0.119 nan 8.300 nan 0.000 0.474 837 F N 0.186 120.274 119.950 0.230 0.000 2.293 837 F HA -0.155 4.348 4.527 -0.040 0.000 0.300 837 F C 2.605 178.467 175.800 0.104 0.000 1.086 837 F CA 1.280 59.381 58.000 0.169 0.000 1.375 837 F CB -0.672 38.434 39.000 0.175 0.000 1.045 837 F HN 0.079 nan 8.300 nan 0.000 0.516 838 Q N 0.640 120.572 119.800 0.220 0.000 2.050 838 Q HA -0.204 4.112 4.340 -0.041 0.000 0.202 838 Q C 2.262 178.301 176.000 0.065 0.000 0.980 838 Q CA 1.711 57.592 55.803 0.130 0.000 0.840 838 Q CB 0.013 28.808 28.738 0.096 0.000 0.898 838 Q HN 0.319 nan 8.270 nan 0.000 0.424 839 R N -0.515 119.982 120.500 -0.006 0.000 2.075 839 R HA -0.143 4.173 4.340 -0.041 0.000 0.232 839 R C 2.095 178.350 176.300 -0.075 0.000 1.126 839 R CA 1.454 57.516 56.100 -0.063 0.000 0.963 839 R CB -0.543 29.689 30.300 -0.112 0.000 0.858 839 R HN 0.509 nan 8.270 nan 0.000 0.435 840 W N 2.377 123.465 121.300 -0.354 0.000 2.335 840 W HA -0.213 4.422 4.660 -0.041 0.000 0.311 840 W C 1.137 177.612 176.519 -0.074 0.000 1.213 840 W CA 1.529 58.706 57.345 -0.281 0.000 1.274 840 W CB -0.056 29.212 29.460 -0.320 0.000 1.148 840 W HN 0.043 nan 8.180 nan 0.000 0.498 841 K N 0.218 120.722 120.400 0.174 0.000 2.211 841 K HA -0.199 4.097 4.320 -0.041 0.000 0.203 841 K C 1.990 178.585 176.600 -0.009 0.000 1.050 841 K CA 1.442 57.784 56.287 0.093 0.000 0.945 841 K CB -0.387 32.209 32.500 0.161 0.000 0.732 841 K HN 0.291 nan 8.250 nan 0.000 0.451 842 Q N 0.317 120.102 119.800 -0.024 0.000 2.291 842 Q HA -0.039 4.277 4.340 -0.041 0.000 0.206 842 Q C 0.567 176.511 176.000 -0.093 0.000 0.976 842 Q CA 0.723 56.498 55.803 -0.047 0.000 0.875 842 Q CB 0.128 28.843 28.738 -0.038 0.000 0.927 842 Q HN 0.261 nan 8.270 nan 0.000 0.450 843 L N 0.814 121.937 121.223 -0.166 0.000 3.048 843 L HA 0.164 4.479 4.340 -0.041 0.000 0.234 843 L C 0.771 177.484 176.870 -0.262 0.000 1.318 843 L CA -0.239 54.470 54.840 -0.218 0.000 1.109 843 L CB 0.380 42.272 42.059 -0.279 0.000 1.480 843 L HN 0.104 nan 8.230 nan 0.000 0.495 844 S N -2.855 112.742 115.700 -0.170 0.000 2.556 844 S HA 0.120 4.565 4.470 -0.041 0.000 0.216 844 S C 0.757 175.299 174.600 -0.096 0.000 0.970 844 S CA -0.513 57.605 58.200 -0.136 0.000 0.912 844 S CB -0.220 62.935 63.200 -0.074 0.000 0.790 844 S HN 0.403 nan 8.310 nan 0.000 0.504 845 N N 3.754 122.400 118.700 -0.091 0.000 2.492 845 N HA 0.246 4.961 4.740 -0.041 0.000 0.260 845 N C -1.992 173.476 175.510 -0.070 0.000 1.215 845 N CA -1.775 51.234 53.050 -0.067 0.000 0.923 845 N CB 0.274 38.726 38.487 -0.059 0.000 1.092 845 N HN 0.065 nan 8.380 nan 0.000 0.448 846 P HA -0.177 nan 4.420 nan 0.000 0.215 846 P C 1.056 178.332 177.300 -0.041 0.000 1.153 846 P CA 1.462 64.539 63.100 -0.039 0.000 0.853 846 P CB 0.165 31.851 31.700 -0.022 0.000 0.788 847 Q N -0.497 119.279 119.800 -0.040 0.000 2.369 847 Q HA -0.123 4.193 4.340 -0.041 0.000 0.206 847 Q C 1.927 177.898 176.000 -0.049 0.000 0.963 847 Q CA 1.107 56.889 55.803 -0.036 0.000 0.894 847 Q CB -0.835 27.885 28.738 -0.030 0.000 0.965 847 Q HN 0.300 nan 8.270 nan 0.000 0.475 848 Q N 0.649 120.406 119.800 -0.072 0.000 2.245 848 Q HA -0.007 4.309 4.340 -0.041 0.000 0.201 848 Q C 0.109 176.043 176.000 -0.110 0.000 0.955 848 Q CA 0.589 56.335 55.803 -0.094 0.000 0.870 848 Q CB 0.346 29.010 28.738 -0.123 0.000 0.945 848 Q HN 0.466 nan 8.270 nan 0.000 0.461 849 E N 0.635 120.771 120.200 -0.107 0.000 2.197 849 E HA 0.336 4.662 4.350 -0.041 0.000 0.281 849 E C -1.450 175.130 176.600 -0.032 0.000 0.995 849 E CA -0.396 55.945 56.400 -0.099 0.000 0.808 849 E CB 1.204 30.834 29.700 -0.118 0.000 1.093 849 E HN -0.167 nan 8.360 nan 0.000 0.394 850 V N 4.387 124.301 119.914 -0.000 0.000 2.656 850 V HA 0.332 4.428 4.120 -0.041 0.000 0.307 850 V C -0.489 175.646 176.094 0.069 0.000 1.051 850 V CA -0.749 61.569 62.300 0.029 0.000 0.893 850 V CB 1.875 33.712 31.823 0.024 0.000 0.999 850 V HN 0.765 nan 8.190 nan 0.000 0.426 851 Q N 2.556 122.404 119.800 0.080 0.000 2.458 851 Q HA 0.627 4.943 4.340 -0.041 0.000 0.282 851 Q C -1.164 174.911 176.000 0.125 0.000 1.106 851 Q CA -0.934 54.937 55.803 0.114 0.000 0.814 851 Q CB 2.788 31.593 28.738 0.112 0.000 1.425 851 Q HN 0.661 nan 8.270 nan 0.000 0.437 852 N N 0.528 119.333 118.700 0.174 0.000 2.367 852 N HA 0.503 5.219 4.740 -0.041 0.000 0.278 852 N C -1.976 173.698 175.510 0.272 0.000 1.117 852 N CA -0.398 52.788 53.050 0.226 0.000 0.867 852 N CB 1.569 40.212 38.487 0.261 0.000 1.649 852 N HN 0.571 nan 8.380 nan 0.000 0.479 853 I N 2.966 123.678 120.570 0.237 0.000 2.465 853 I HA 0.580 4.726 4.170 -0.041 0.000 0.291 853 I C -0.947 175.305 176.117 0.226 0.000 1.014 853 I CA -0.869 60.507 61.300 0.127 0.000 1.093 853 I CB 1.065 39.100 38.000 0.059 0.000 1.267 853 I HN 0.510 nan 8.210 nan 0.000 0.431 854 F N 3.233 123.253 119.950 0.116 0.000 2.713 854 F HA 0.630 5.133 4.527 -0.039 0.000 0.311 854 F C -0.946 174.938 175.800 0.139 0.000 1.141 854 F CA -1.371 56.698 58.000 0.115 0.000 0.939 854 F CB 0.999 40.068 39.000 0.115 0.000 1.325 854 F HN 0.133 nan 8.300 nan 0.000 0.453 855 K N 1.962 122.550 120.400 0.314 0.000 2.249 855 K HA 0.688 4.984 4.320 -0.041 0.000 0.280 855 K C -0.275 176.536 176.600 0.352 0.000 1.033 855 K CA 0.002 56.415 56.287 0.209 0.000 0.946 855 K CB 1.142 33.725 32.500 0.138 0.000 1.005 855 K HN 0.961 nan 8.250 nan 0.000 0.469 856 A N 4.394 127.380 122.820 0.276 0.000 2.520 856 A HA 0.088 4.384 4.320 -0.041 0.000 0.245 856 A C 0.330 178.030 177.584 0.194 0.000 1.072 856 A CA 0.148 52.427 52.037 0.402 0.000 0.761 856 A CB 0.118 19.322 19.000 0.339 0.000 1.004 856 A HN 0.933 nan 8.150 nan 0.000 0.499 857 K N 0.832 121.283 120.400 0.085 0.000 2.243 857 K HA 0.030 4.325 4.320 -0.041 0.000 0.201 857 K C 0.104 176.421 176.600 -0.472 0.000 1.051 857 K CA 0.807 56.934 56.287 -0.267 0.000 0.970 857 K CB 0.012 32.208 32.500 -0.506 0.000 0.755 857 K HN 0.828 nan 8.250 nan 0.000 0.465 858 H N -0.274 118.900 119.070 0.172 0.000 2.771 858 H HA 0.308 4.840 4.556 -0.041 0.000 0.367 858 H C -2.507 172.915 175.328 0.158 0.000 1.172 858 H CA -2.844 53.285 56.048 0.134 0.000 1.186 858 H CB 0.747 30.576 29.762 0.112 0.000 1.790 858 H HN -0.214 nan 8.280 nan 0.000 0.556 859 P HA 0.021 nan 4.420 nan 0.000 0.266 859 P C -0.018 177.407 177.300 0.208 0.000 1.193 859 P CA 0.315 63.516 63.100 0.168 0.000 0.770 859 P CB 0.473 32.248 31.700 0.126 0.000 0.836 860 M N 2.018 121.715 119.600 0.162 0.000 3.176 860 M HA 0.109 4.565 4.480 -0.041 0.000 0.284 860 M C 0.263 176.659 176.300 0.161 0.000 1.392 860 M CA 0.084 55.498 55.300 0.191 0.000 1.520 860 M CB -0.283 32.349 32.600 0.054 0.000 1.100 860 M HN 0.182 nan 8.290 nan 0.000 0.555 861 D N 1.338 121.841 120.400 0.172 0.000 2.428 861 D HA 0.137 4.753 4.640 -0.041 0.000 0.221 861 D C 0.809 177.196 176.300 0.145 0.000 1.123 861 D CA 0.019 54.096 54.000 0.129 0.000 0.869 861 D CB 1.178 42.038 40.800 0.101 0.000 1.032 861 D HN 0.386 nan 8.370 nan 0.000 0.506 862 T N 3.085 117.744 114.554 0.176 0.000 2.649 862 T HA -0.211 4.115 4.350 -0.041 0.000 0.268 862 T C 1.425 176.235 174.700 0.183 0.000 1.036 862 T CA 1.276 63.532 62.100 0.260 0.000 1.157 862 T CB 0.148 69.143 68.868 0.213 0.000 0.861 862 T HN 0.463 nan 8.240 nan 0.000 0.445 863 E N 0.492 120.760 120.200 0.113 0.000 2.072 863 E HA 0.064 4.390 4.350 -0.041 0.000 0.190 863 E C 2.330 178.957 176.600 0.045 0.000 0.982 863 E CA 0.604 57.050 56.400 0.077 0.000 0.803 863 E CB -0.366 29.367 29.700 0.054 0.000 0.755 863 E HN 0.524 nan 8.360 nan 0.000 0.453 864 I N 0.973 121.567 120.570 0.040 0.000 2.315 864 I HA -0.217 3.929 4.170 -0.041 0.000 0.248 864 I C 2.216 178.342 176.117 0.014 0.000 1.117 864 I CA 1.071 62.380 61.300 0.015 0.000 1.404 864 I CB -0.260 37.747 38.000 0.013 0.000 1.071 864 I HN 0.060 nan 8.210 nan 0.000 0.419 865 T N 0.703 115.263 114.554 0.011 0.000 2.737 865 T HA -0.159 4.167 4.350 -0.041 0.000 0.265 865 T C 1.899 176.490 174.700 -0.182 0.000 1.038 865 T CA 1.241 63.295 62.100 -0.077 0.000 1.144 865 T CB -0.095 68.537 68.868 -0.393 0.000 0.866 865 T HN 0.296 nan 8.240 nan 0.000 0.434 866 K N 1.243 121.554 120.400 -0.149 0.000 2.063 866 K HA -0.011 4.285 4.320 -0.041 0.000 0.208 866 K C 2.637 179.232 176.600 -0.008 0.000 1.048 866 K CA 1.265 57.522 56.287 -0.050 0.000 0.928 866 K CB -0.305 32.240 32.500 0.076 0.000 0.713 866 K HN 0.271 nan 8.250 nan 0.000 0.442 867 A N 1.695 124.513 122.820 -0.002 0.000 1.972 867 A HA -0.201 4.095 4.320 -0.041 0.000 0.219 867 A C 1.921 179.500 177.584 -0.008 0.000 1.169 867 A CA 1.566 53.600 52.037 -0.004 0.000 0.635 867 A CB -0.260 18.732 19.000 -0.013 0.000 0.810 867 A HN 0.192 nan 8.150 nan 0.000 0.446 868 K N -0.535 119.855 120.400 -0.015 0.000 2.103 868 K HA 0.069 4.365 4.320 -0.041 0.000 0.204 868 K C 1.739 178.365 176.600 0.043 0.000 1.052 868 K CA 1.162 57.422 56.287 -0.046 0.000 0.945 868 K CB -0.271 32.119 32.500 -0.183 0.000 0.722 868 K HN 0.528 nan 8.250 nan 0.000 0.443 869 I N 0.941 121.569 120.570 0.096 0.000 2.163 869 I HA -0.323 3.823 4.170 -0.041 0.000 0.243 869 I C 2.115 178.316 176.117 0.141 0.000 1.085 869 I CA 1.391 62.771 61.300 0.133 0.000 1.347 869 I CB -0.305 37.731 38.000 0.060 0.000 1.044 869 I HN 0.123 nan 8.210 nan 0.000 0.408 870 I N 0.759 121.371 120.570 0.071 0.000 2.208 870 I HA -0.234 3.911 4.170 -0.041 0.000 0.245 870 I C 2.653 178.796 176.117 0.045 0.000 1.097 870 I CA 1.749 63.075 61.300 0.043 0.000 1.363 870 I CB -0.834 37.176 38.000 0.018 0.000 1.051 870 I HN 0.263 nan 8.210 nan 0.000 0.413 871 G N 0.092 108.922 108.800 0.049 0.000 2.448 871 G HA2 -0.304 3.631 3.960 -0.041 0.000 0.219 871 G HA3 -0.304 3.631 3.960 -0.041 0.000 0.219 871 G C 1.559 176.506 174.900 0.078 0.000 1.127 871 G CA 0.338 45.458 45.100 0.033 0.000 0.766 871 G HN 0.349 nan 8.290 nan 0.000 0.552 872 F N 1.344 121.282 119.950 -0.020 0.000 2.407 872 F HA 0.269 4.772 4.527 -0.041 0.000 0.299 872 F C 2.013 177.871 175.800 0.097 0.000 1.097 872 F CA 1.122 59.142 58.000 0.032 0.000 1.422 872 F CB 0.358 39.410 39.000 0.087 0.000 1.067 872 F HN 0.270 nan 8.300 nan 0.000 0.539 873 G N -0.465 108.356 108.800 0.035 0.000 2.229 873 G HA2 -0.191 3.745 3.960 -0.041 0.000 0.189 873 G HA3 -0.191 3.745 3.960 -0.041 0.000 0.189 873 G C 0.399 175.012 174.900 -0.478 0.000 1.000 873 G CA 0.160 45.141 45.100 -0.198 0.000 0.663 873 G HN 0.538 nan 8.290 nan 0.000 0.493 874 S N 0.464 116.006 115.700 -0.263 0.000 2.601 874 S HA 0.744 5.189 4.470 -0.041 0.000 0.271 874 S C 0.885 175.416 174.600 -0.116 0.000 1.305 874 S CA 0.781 58.825 58.200 -0.262 0.000 1.022 874 S CB 0.917 64.187 63.200 0.117 0.000 0.940 874 S HN 1.684 nan 8.310 nan 0.000 0.525 875 A N 3.005 125.769 122.820 -0.092 0.000 2.371 875 A HA 0.541 4.837 4.320 -0.041 0.000 0.257 875 A C -0.519 177.071 177.584 0.011 0.000 1.089 875 A CA -0.465 51.556 52.037 -0.026 0.000 0.794 875 A CB 0.155 19.146 19.000 -0.015 0.000 1.029 875 A HN 0.793 nan 8.150 nan 0.000 0.488 876 L N 2.594 123.826 121.223 0.015 0.000 2.265 876 L HA 0.518 4.833 4.340 -0.041 0.000 0.289 876 L C -0.872 175.997 176.870 -0.001 0.000 1.033 876 L CA 0.050 54.908 54.840 0.029 0.000 0.814 876 L CB 0.627 42.719 42.059 0.054 0.000 1.203 876 L HN 0.578 nan 8.230 nan 0.000 0.423 877 L N 5.273 126.470 121.223 -0.044 0.000 2.287 877 L HA 0.504 4.820 4.340 -0.041 0.000 0.287 877 L C -0.064 176.740 176.870 -0.109 0.000 1.022 877 L CA -0.594 54.193 54.840 -0.090 0.000 0.814 877 L CB 1.231 43.188 42.059 -0.169 0.000 1.217 877 L HN 0.526 nan 8.230 nan 0.000 0.420 878 E N 3.067 123.222 120.200 -0.076 0.000 2.242 878 E HA 0.189 4.515 4.350 -0.041 0.000 0.275 878 E C -0.167 176.381 176.600 -0.086 0.000 1.002 878 E CA -0.461 55.893 56.400 -0.076 0.000 0.841 878 E CB 1.388 31.064 29.700 -0.041 0.000 1.109 878 E HN 0.507 nan 8.360 nan 0.000 0.394 879 E N 0.077 120.221 120.200 -0.093 0.000 2.513 879 E HA -0.191 4.135 4.350 -0.041 0.000 0.257 879 E C 0.527 177.084 176.600 -0.073 0.000 1.098 879 E CA 0.122 56.479 56.400 -0.072 0.000 0.752 879 E CB -1.464 28.212 29.700 -0.040 0.000 1.324 879 E HN 0.266 nan 8.360 nan 0.000 0.403 880 V N -0.394 119.430 119.914 -0.150 0.000 2.490 880 V HA -0.015 4.081 4.120 -0.041 0.000 0.238 880 V C 1.069 177.134 176.094 -0.048 0.000 1.056 880 V CA 1.072 63.261 62.300 -0.185 0.000 1.075 880 V CB 0.092 31.577 31.823 -0.564 0.000 0.746 880 V HN 0.287 nan 8.190 nan 0.000 0.479 881 D N 1.116 121.426 120.400 -0.150 0.000 2.351 881 D HA 0.102 4.718 4.640 -0.041 0.000 0.251 881 D C -1.771 174.490 176.300 -0.065 0.000 1.137 881 D CA -1.610 52.344 54.000 -0.077 0.000 0.879 881 D CB 1.961 42.666 40.800 -0.158 0.000 1.181 881 D HN 0.121 nan 8.370 nan 0.000 0.448 882 P HA -0.036 nan 4.420 nan 0.000 0.233 882 P C 0.169 177.424 177.300 -0.074 0.000 1.167 882 P CA 0.195 63.265 63.100 -0.050 0.000 0.770 882 P CB 0.162 31.835 31.700 -0.045 0.000 0.837 883 N N 1.348 119.994 118.700 -0.090 0.000 2.401 883 N HA 0.052 4.768 4.740 -0.041 0.000 0.255 883 N C -1.459 173.960 175.510 -0.152 0.000 1.110 883 N CA -2.041 50.944 53.050 -0.109 0.000 0.949 883 N CB 0.768 39.192 38.487 -0.105 0.000 1.110 883 N HN 0.000 nan 8.380 nan 0.000 0.490 884 P HA -0.012 nan 4.420 nan 0.000 0.237 884 P C 0.552 177.691 177.300 -0.268 0.000 1.178 884 P CA 0.444 63.434 63.100 -0.183 0.000 0.766 884 P CB 0.242 31.866 31.700 -0.127 0.000 0.876 885 A N -0.708 121.960 122.820 -0.253 0.000 2.167 885 A HA -0.012 4.284 4.320 -0.041 0.000 0.214 885 A C 1.041 178.309 177.584 -0.527 0.000 1.151 885 A CA 0.497 52.344 52.037 -0.316 0.000 0.735 885 A CB -0.701 18.184 19.000 -0.190 0.000 0.802 885 A HN 0.197 nan 8.150 nan 0.000 0.467 886 N N -0.777 117.643 118.700 -0.467 0.000 2.508 886 N HA 0.583 5.299 4.740 -0.041 0.000 0.285 886 N C -1.157 173.977 175.510 -0.627 0.000 1.144 886 N CA -0.129 52.665 53.050 -0.426 0.000 0.978 886 N CB 0.716 39.079 38.487 -0.206 0.000 1.180 886 N HN 0.137 nan 8.380 nan 0.000 0.484 887 F N -0.252 119.641 119.950 -0.096 0.000 2.495 887 F HA 0.549 5.052 4.527 -0.040 0.000 0.327 887 F C 0.113 175.829 175.800 -0.140 0.000 1.103 887 F CA -0.923 57.012 58.000 -0.108 0.000 0.949 887 F CB 1.381 40.326 39.000 -0.092 0.000 1.142 887 F HN -0.067 nan 8.300 nan 0.000 0.457 888 V N 1.619 121.519 119.914 -0.025 0.000 2.656 888 V HA 0.904 5.000 4.120 -0.041 0.000 0.307 888 V C -0.084 175.955 176.094 -0.092 0.000 1.051 888 V CA -0.716 61.472 62.300 -0.187 0.000 0.893 888 V CB 1.757 33.252 31.823 -0.547 0.000 0.999 888 V HN 0.967 nan 8.190 nan 0.000 0.426 889 G N 2.177 110.993 108.800 0.027 0.000 2.619 889 G HA2 0.879 4.815 3.960 -0.041 0.000 0.296 889 G HA3 0.879 4.815 3.960 -0.041 0.000 0.296 889 G C -1.259 173.793 174.900 0.254 0.000 1.334 889 G CA -0.313 44.860 45.100 0.122 0.000 0.934 889 G HN 1.189 nan 8.290 nan 0.000 0.476 890 A N -0.462 122.479 122.820 0.201 0.000 2.486 890 A HA 1.008 5.304 4.320 -0.041 0.000 0.300 890 A C -0.037 177.599 177.584 0.088 0.000 1.048 890 A CA 0.027 52.205 52.037 0.235 0.000 0.696 890 A CB 1.907 21.049 19.000 0.237 0.000 1.278 890 A HN 2.106 nan 8.150 nan 0.000 0.405 891 G N -0.247 108.638 108.800 0.141 0.000 2.606 891 G HA2 0.628 4.564 3.960 -0.041 0.000 0.300 891 G HA3 0.628 4.564 3.960 -0.041 0.000 0.300 891 G C -1.773 173.305 174.900 0.297 0.000 1.360 891 G CA -0.508 44.557 45.100 -0.058 0.000 0.783 891 G HN 0.796 nan 8.290 nan 0.000 0.484 892 I N 0.654 121.399 120.570 0.292 0.000 2.533 892 I HA 0.345 4.491 4.170 -0.041 0.000 0.290 892 I C -0.636 175.727 176.117 0.411 0.000 1.056 892 I CA -0.851 60.620 61.300 0.285 0.000 1.057 892 I CB 2.220 40.257 38.000 0.062 0.000 1.240 892 I HN 0.172 nan 8.210 nan 0.000 0.423 893 I N 5.258 125.990 120.570 0.269 0.000 2.441 893 I HA 0.175 4.321 4.170 -0.041 0.000 0.287 893 I C 0.127 176.315 176.117 0.119 0.000 1.049 893 I CA -0.092 61.344 61.300 0.226 0.000 1.381 893 I CB 0.321 38.347 38.000 0.044 0.000 1.409 893 I HN 0.456 nan 8.210 nan 0.000 0.523 894 H N 4.739 123.913 119.070 0.173 0.000 2.638 894 H HA 0.325 4.857 4.556 -0.041 0.000 0.303 894 H C 0.152 175.520 175.328 0.067 0.000 1.034 894 H CA -0.271 55.851 56.048 0.123 0.000 1.225 894 H CB 1.576 31.427 29.762 0.148 0.000 1.394 894 H HN 0.594 nan 8.280 nan 0.000 0.477 895 T N -0.682 113.919 114.554 0.079 0.000 2.930 895 T HA 0.192 4.517 4.350 -0.041 0.000 0.290 895 T C 1.263 175.963 174.700 0.000 0.000 1.052 895 T CA -1.065 61.028 62.100 -0.010 0.000 1.017 895 T CB 2.903 71.758 68.868 -0.021 0.000 1.137 895 T HN 0.502 nan 8.240 nan 0.000 0.511 896 K N 0.023 120.405 120.400 -0.029 0.000 2.063 896 K HA -0.138 4.157 4.320 -0.041 0.000 0.208 896 K C 2.008 178.606 176.600 -0.003 0.000 1.048 896 K CA 2.232 58.512 56.287 -0.012 0.000 0.928 896 K CB -0.576 31.907 32.500 -0.028 0.000 0.713 896 K HN 0.838 nan 8.250 nan 0.000 0.442 897 T N -3.611 110.937 114.554 -0.010 0.000 3.037 897 T HA 0.073 4.398 4.350 -0.041 0.000 0.252 897 T C 0.719 175.414 174.700 -0.009 0.000 1.073 897 T CA 0.244 62.339 62.100 -0.008 0.000 1.091 897 T CB 0.537 69.398 68.868 -0.011 0.000 0.935 897 T HN 0.100 nan 8.240 nan 0.000 0.488 898 T N 0.481 115.028 114.554 -0.012 0.000 2.886 898 T HA 0.430 4.755 4.350 -0.041 0.000 0.330 898 T C -2.372 172.307 174.700 -0.035 0.000 1.488 898 T CA -0.742 61.346 62.100 -0.020 0.000 1.054 898 T CB 2.083 70.940 68.868 -0.019 0.000 1.348 898 T HN 0.306 nan 8.240 nan 0.000 0.489 899 Q N 2.044 121.809 119.800 -0.058 0.000 2.365 899 Q HA 0.715 5.031 4.340 -0.041 0.000 0.269 899 Q C -1.016 174.945 176.000 -0.065 0.000 1.061 899 Q CA -0.847 54.894 55.803 -0.104 0.000 0.816 899 Q CB 2.768 31.385 28.738 -0.203 0.000 1.325 899 Q HN 0.559 nan 8.270 nan 0.000 0.446 900 I N 0.842 121.386 120.570 -0.044 0.000 2.466 900 I HA 0.373 4.519 4.170 -0.041 0.000 0.289 900 I C 0.223 176.352 176.117 0.020 0.000 1.026 900 I CA -0.719 60.569 61.300 -0.019 0.000 1.078 900 I CB 2.046 40.030 38.000 -0.027 0.000 1.249 900 I HN 0.645 nan 8.210 nan 0.000 0.429 901 G N 5.120 113.934 108.800 0.024 0.000 2.364 901 G HA2 0.437 4.373 3.960 -0.041 0.000 0.267 901 G HA3 0.437 4.373 3.960 -0.041 0.000 0.267 901 G C -0.654 174.299 174.900 0.089 0.000 1.233 901 G CA -0.058 45.083 45.100 0.067 0.000 0.885 901 G HN 0.654 nan 8.290 nan 0.000 0.490 902 C N 2.566 121.979 119.300 0.189 0.000 2.498 902 C HA 0.704 5.140 4.460 -0.041 0.000 0.316 902 C C 0.006 175.175 174.990 0.298 0.000 1.209 902 C CA -0.801 58.346 59.018 0.215 0.000 1.518 902 C CB 0.662 28.538 27.740 0.226 0.000 2.147 902 C HN 0.615 nan 8.230 nan 0.000 0.483 903 L N 3.540 124.934 121.223 0.285 0.000 2.381 903 L HA 0.850 5.166 4.340 -0.041 0.000 0.268 903 L C -0.717 176.465 176.870 0.520 0.000 0.997 903 L CA -0.614 54.495 54.840 0.448 0.000 0.818 903 L CB 1.629 43.943 42.059 0.425 0.000 1.310 903 L HN 0.623 nan 8.230 nan 0.000 0.416 904 L N 0.818 122.367 121.223 0.543 0.000 2.376 904 L HA 0.787 5.103 4.340 -0.041 0.000 0.258 904 L C -0.893 176.166 176.870 0.315 0.000 1.013 904 L CA -0.647 54.450 54.840 0.428 0.000 0.822 904 L CB 2.086 44.336 42.059 0.318 0.000 1.388 904 L HN 0.620 nan 8.230 nan 0.000 0.413 905 R N 2.188 122.840 120.500 0.254 0.000 2.515 905 R HA 0.712 5.028 4.340 -0.041 0.000 0.291 905 R C -2.185 174.187 176.300 0.120 0.000 1.046 905 R CA -0.692 55.474 56.100 0.110 0.000 0.914 905 R CB 1.841 32.154 30.300 0.022 0.000 1.191 905 R HN 0.859 nan 8.270 nan 0.000 0.435 906 L N 3.284 124.570 121.223 0.105 0.000 2.322 906 L HA 0.482 4.798 4.340 -0.041 0.000 0.281 906 L C -1.066 175.903 176.870 0.166 0.000 1.014 906 L CA 0.008 54.910 54.840 0.105 0.000 0.815 906 L CB 1.808 43.846 42.059 -0.036 0.000 1.247 906 L HN 0.637 nan 8.230 nan 0.000 0.421 907 E N 6.906 127.184 120.200 0.130 0.000 2.267 907 E HA 0.375 4.701 4.350 -0.041 0.000 0.248 907 E C -2.540 174.085 176.600 0.042 0.000 0.899 907 E CA -1.773 54.666 56.400 0.064 0.000 0.764 907 E CB 1.433 31.141 29.700 0.013 0.000 1.227 907 E HN 0.429 nan 8.360 nan 0.000 0.421 908 P HA 0.122 nan 4.420 nan 0.000 0.286 908 P C -0.803 176.367 177.300 -0.217 0.000 1.261 908 P CA -0.643 62.322 63.100 -0.226 0.000 0.821 908 P CB 0.931 32.556 31.700 -0.125 0.000 1.013 909 N N 2.872 121.396 118.700 -0.294 0.000 2.626 909 N HA 0.138 4.854 4.740 -0.041 0.000 0.242 909 N C 0.611 175.997 175.510 -0.208 0.000 1.005 909 N CA -0.349 52.583 53.050 -0.197 0.000 0.905 909 N CB 0.282 38.673 38.487 -0.159 0.000 1.128 909 N HN 0.091 nan 8.380 nan 0.000 0.512 910 L N 2.148 123.275 121.223 -0.159 0.000 2.156 910 L HA -0.006 4.309 4.340 -0.041 0.000 0.208 910 L C 2.468 179.282 176.870 -0.093 0.000 1.095 910 L CA 1.140 55.903 54.840 -0.129 0.000 0.770 910 L CB -0.294 41.716 42.059 -0.082 0.000 0.914 910 L HN 0.608 nan 8.230 nan 0.000 0.439 911 Q N 0.164 119.916 119.800 -0.080 0.000 2.084 911 Q HA -0.156 4.160 4.340 -0.041 0.000 0.202 911 Q C 2.017 177.980 176.000 -0.062 0.000 0.978 911 Q CA 1.971 57.738 55.803 -0.059 0.000 0.844 911 Q CB -0.019 28.689 28.738 -0.050 0.000 0.898 911 Q HN 0.474 nan 8.270 nan 0.000 0.426 912 A N -0.213 122.560 122.820 -0.079 0.000 2.208 912 A HA -0.001 4.295 4.320 -0.041 0.000 0.209 912 A C 0.904 178.436 177.584 -0.085 0.000 1.161 912 A CA 0.887 52.879 52.037 -0.074 0.000 0.782 912 A CB -0.013 18.942 19.000 -0.075 0.000 0.816 912 A HN 0.501 nan 8.150 nan 0.000 0.477 913 Q N -2.164 117.565 119.800 -0.117 0.000 2.487 913 Q HA -0.153 4.162 4.340 -0.041 0.000 0.279 913 Q C -0.344 175.561 176.000 -0.159 0.000 1.228 913 Q CA 1.124 56.854 55.803 -0.122 0.000 0.873 913 Q CB -1.962 26.746 28.738 -0.051 0.000 1.260 913 Q HN 0.712 nan 8.270 nan 0.000 0.471 914 M N -0.358 119.086 119.600 -0.260 0.000 2.619 914 M HA 0.577 5.032 4.480 -0.041 0.000 0.297 914 M C -1.062 174.936 176.300 -0.503 0.000 1.229 914 M CA -0.755 54.380 55.300 -0.275 0.000 0.860 914 M CB 1.933 34.437 32.600 -0.160 0.000 1.741 914 M HN 0.094 nan 8.290 nan 0.000 0.462 915 Y N 0.008 119.999 120.300 -0.515 0.000 2.499 915 Y HA 0.600 5.126 4.550 -0.040 0.000 0.347 915 Y C -0.493 175.076 175.900 -0.551 0.000 0.987 915 Y CA -0.754 56.977 58.100 -0.613 0.000 1.044 915 Y CB 1.945 39.745 38.460 -1.100 0.000 1.245 915 Y HN 0.496 nan 8.280 nan 0.000 0.461 916 R N 2.662 123.094 120.500 -0.115 0.000 2.437 916 R HA 0.640 4.956 4.340 -0.041 0.000 0.310 916 R C -2.055 174.286 176.300 0.068 0.000 0.955 916 R CA -0.845 55.241 56.100 -0.024 0.000 0.851 916 R CB 1.003 31.311 30.300 0.014 0.000 1.161 916 R HN 0.648 nan 8.270 nan 0.000 0.446 917 L N 3.159 124.481 121.223 0.164 0.000 2.322 917 L HA 0.550 4.865 4.340 -0.041 0.000 0.281 917 L C -1.187 175.802 176.870 0.197 0.000 1.014 917 L CA 0.133 55.094 54.840 0.201 0.000 0.815 917 L CB 2.305 44.545 42.059 0.301 0.000 1.247 917 L HN 0.641 nan 8.230 nan 0.000 0.421 918 T N 5.875 120.561 114.554 0.221 0.000 2.841 918 T HA 0.568 4.893 4.350 -0.041 0.000 0.285 918 T C -0.948 173.926 174.700 0.290 0.000 0.991 918 T CA -0.501 61.757 62.100 0.263 0.000 0.966 918 T CB 1.269 70.367 68.868 0.382 0.000 0.962 918 T HN 0.302 nan 8.240 nan 0.000 0.438 919 L N 3.304 124.640 121.223 0.190 0.000 2.329 919 L HA 0.609 4.925 4.340 -0.041 0.000 0.279 919 L C 0.118 177.005 176.870 0.029 0.000 1.014 919 L CA -0.566 54.368 54.840 0.157 0.000 0.814 919 L CB 1.859 43.978 42.059 0.100 0.000 1.257 919 L HN 0.564 nan 8.230 nan 0.000 0.424 920 R N 1.372 121.853 120.500 -0.032 0.000 2.561 920 R HA 0.666 4.981 4.340 -0.041 0.000 0.297 920 R C -0.484 175.757 176.300 -0.098 0.000 0.969 920 R CA -0.500 55.475 56.100 -0.208 0.000 0.879 920 R CB 2.514 32.451 30.300 -0.606 0.000 1.178 920 R HN 0.774 nan 8.270 nan 0.000 0.445 921 T N -2.316 112.182 114.554 -0.093 0.000 2.864 921 T HA 0.140 4.466 4.350 -0.041 0.000 0.299 921 T C 0.901 175.557 174.700 -0.073 0.000 1.166 921 T CA -0.603 61.462 62.100 -0.058 0.000 1.007 921 T CB 1.610 70.454 68.868 -0.040 0.000 1.219 921 T HN 0.449 nan 8.240 nan 0.000 0.506 922 S N -0.181 115.486 115.700 -0.056 0.000 2.555 922 S HA 0.128 4.573 4.470 -0.041 0.000 0.230 922 S C 0.554 175.126 174.600 -0.048 0.000 0.978 922 S CA 0.194 58.361 58.200 -0.054 0.000 0.934 922 S CB -0.519 62.656 63.200 -0.042 0.000 0.766 922 S HN 0.768 nan 8.310 nan 0.000 0.533 923 K N 1.310 121.682 120.400 -0.047 0.000 2.463 923 K HA 0.210 4.505 4.320 -0.041 0.000 0.255 923 K C 0.050 176.625 176.600 -0.043 0.000 0.942 923 K CA -0.305 55.957 56.287 -0.042 0.000 0.814 923 K CB 1.317 33.794 32.500 -0.039 0.000 1.122 923 K HN 0.065 nan 8.250 nan 0.000 0.425 924 D N 2.261 122.639 120.400 -0.037 0.000 2.133 924 D HA -0.263 4.352 4.640 -0.041 0.000 0.195 924 D C 1.317 177.599 176.300 -0.030 0.000 0.997 924 D CA 2.481 56.461 54.000 -0.033 0.000 0.840 924 D CB -0.716 40.069 40.800 -0.026 0.000 0.947 924 D HN 0.693 nan 8.370 nan 0.000 0.452 925 T N -1.248 113.288 114.554 -0.030 0.000 2.788 925 T HA -0.109 4.217 4.350 -0.041 0.000 0.268 925 T C 2.253 176.922 174.700 -0.050 0.000 1.044 925 T CA 1.527 63.608 62.100 -0.032 0.000 1.139 925 T CB -0.918 67.935 68.868 -0.025 0.000 0.867 925 T HN 0.106 nan 8.240 nan 0.000 0.454 926 V N 1.867 121.744 119.914 -0.061 0.000 2.358 926 V HA -0.145 3.951 4.120 -0.041 0.000 0.246 926 V C 3.080 179.131 176.094 -0.073 0.000 1.047 926 V CA 2.018 64.265 62.300 -0.088 0.000 1.035 926 V CB -0.927 30.841 31.823 -0.091 0.000 0.658 926 V HN 0.544 nan 8.190 nan 0.000 0.452 927 S N -0.499 115.172 115.700 -0.049 0.000 2.355 927 S HA -0.279 4.167 4.470 -0.041 0.000 0.222 927 S C 1.997 176.589 174.600 -0.013 0.000 1.031 927 S CA 1.683 59.867 58.200 -0.027 0.000 0.993 927 S CB -0.344 62.839 63.200 -0.029 0.000 0.859 927 S HN 0.573 nan 8.310 nan 0.000 0.453 928 Q N 1.330 121.119 119.800 -0.017 0.000 2.084 928 Q HA -0.056 4.260 4.340 -0.041 0.000 0.202 928 Q C 2.214 178.210 176.000 -0.008 0.000 0.978 928 Q CA 1.368 57.167 55.803 -0.007 0.000 0.844 928 Q CB -0.162 28.571 28.738 -0.009 0.000 0.898 928 Q HN 0.196 nan 8.270 nan 0.000 0.426 929 R N -0.171 120.312 120.500 -0.028 0.000 2.075 929 R HA -0.007 4.309 4.340 -0.041 0.000 0.232 929 R C 2.008 178.306 176.300 -0.003 0.000 1.126 929 R CA 1.484 57.564 56.100 -0.033 0.000 0.963 929 R CB -0.695 29.550 30.300 -0.092 0.000 0.858 929 R HN 0.405 nan 8.270 nan 0.000 0.435 930 L N -0.846 120.374 121.223 -0.006 0.000 2.056 930 L HA -0.195 4.120 4.340 -0.041 0.000 0.207 930 L C 2.700 179.622 176.870 0.085 0.000 1.078 930 L CA 1.358 56.256 54.840 0.097 0.000 0.749 930 L CB -0.696 41.390 42.059 0.045 0.000 0.901 930 L HN 0.336 nan 8.230 nan 0.000 0.433 931 C N 0.949 120.272 119.300 0.039 0.000 2.413 931 C HA -0.223 4.212 4.460 -0.041 0.000 0.277 931 C C 2.949 177.935 174.990 -0.006 0.000 1.228 931 C CA 1.712 60.745 59.018 0.025 0.000 1.731 931 C CB -0.830 26.939 27.740 0.048 0.000 2.042 931 C HN 0.706 nan 8.230 nan 0.000 0.468 932 E N 0.284 120.485 120.200 0.002 0.000 2.085 932 E HA -0.238 4.087 4.350 -0.041 0.000 0.194 932 E C 2.139 178.724 176.600 -0.025 0.000 0.994 932 E CA 1.762 58.153 56.400 -0.014 0.000 0.801 932 E CB -0.623 29.081 29.700 0.006 0.000 0.743 932 E HN 0.726 nan 8.360 nan 0.000 0.453 933 L N 0.123 121.362 121.223 0.028 0.000 1.970 933 L HA -0.203 4.112 4.340 -0.041 0.000 0.212 933 L C 2.840 179.668 176.870 -0.070 0.000 1.071 933 L CA 1.116 55.995 54.840 0.066 0.000 0.751 933 L CB -0.491 41.703 42.059 0.225 0.000 0.889 933 L HN 0.245 nan 8.230 nan 0.000 0.432 934 L N -0.879 120.222 121.223 -0.204 0.000 2.201 934 L HA -0.131 4.185 4.340 -0.041 0.000 0.212 934 L C 2.488 179.199 176.870 -0.265 0.000 1.105 934 L CA 1.462 56.024 54.840 -0.462 0.000 0.775 934 L CB -0.400 41.206 42.059 -0.754 0.000 0.913 934 L HN 0.081 nan 8.230 nan 0.000 0.440 935 S N -0.501 115.025 115.700 -0.290 0.000 2.447 935 S HA -0.081 4.365 4.470 -0.041 0.000 0.233 935 S C 1.460 175.577 174.600 -0.804 0.000 1.006 935 S CA 0.897 58.689 58.200 -0.681 0.000 0.957 935 S CB -0.225 62.659 63.200 -0.527 0.000 0.773 935 S HN 0.499 nan 8.310 nan 0.000 0.507 936 E N 0.651 120.604 120.200 -0.412 0.000 2.479 936 E HA 0.109 4.435 4.350 -0.041 0.000 0.193 936 E C 1.177 177.631 176.600 -0.243 0.000 1.049 936 E CA 0.161 56.394 56.400 -0.278 0.000 0.870 936 E CB 0.061 29.684 29.700 -0.129 0.000 0.944 936 E HN 0.477 nan 8.360 nan 0.000 0.492 937 Q N -0.685 118.860 119.800 -0.425 0.000 2.384 937 Q HA 0.170 4.485 4.340 -0.041 0.000 0.207 937 Q C 0.290 175.894 176.000 -0.661 0.000 0.904 937 Q CA 0.348 55.765 55.803 -0.644 0.000 0.933 937 Q CB 0.363 28.496 28.738 -1.009 0.000 1.077 937 Q HN 0.165 nan 8.270 nan 0.000 0.522 938 F N 0.000 119.963 119.950 0.021 0.000 2.286 938 F HA 0.000 4.503 4.527 -0.040 0.000 0.279 938 F CA 0.000 58.072 58.000 0.121 0.000 1.383 938 F CB 0.000 38.826 39.000 -0.289 0.000 1.145 938 F HN 0.000 nan 8.300 nan 0.000 0.574