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 1qts_1_A DATA FIRST_RESID 692 DATA SEQUENCE GSPGIRLGSS EDNFARFVCK NNGVLFENQL LQIGLKSEFR QNLGRMFIFY DATA SEQUENCE GNKTSTQFLN FTPTLICADD LQTNLNLQTK PVDPTVDGGA QVQQVVNIEC DATA SEQUENCE ISDFTEAPVL NIQFRYGGTF QNVSVKLPIT LNKFFQPTEM ASQDFFQRWK DATA SEQUENCE QLSNPQQEVQ NIFKAKHPMD TEITKAKIIG FGSALLEEVD PNPANFVGAG DATA SEQUENCE IIHTKTTQIG CLLRLEPNLQ AQMYRLTLRT SKDTVSQRLC ELLSEQF 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 692 G HA2 0.000 nan 3.960 nan 0.000 0.244 692 G HA3 0.000 4.600 3.960 1.067 0.000 0.244 692 G C 0.000 174.889 174.900 -0.018 0.000 0.946 692 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 693 S N 2.010 117.698 115.700 -0.020 0.000 2.549 693 S HA 0.449 5.559 4.470 1.067 0.000 0.286 693 S C -1.700 172.898 174.600 -0.004 0.000 1.314 693 S CA -0.457 57.736 58.200 -0.012 0.000 1.062 693 S CB 0.826 64.018 63.200 -0.012 0.000 0.865 693 S HN 0.627 nan 8.310 nan 0.000 0.498 694 P HA 0.517 nan 4.420 nan 0.000 0.274 694 P C 0.466 177.771 177.300 0.007 0.000 1.256 694 P CA 0.033 63.135 63.100 0.004 0.000 0.795 694 P CB -0.060 31.642 31.700 0.003 0.000 1.038 695 G N -0.247 108.559 108.800 0.010 0.000 2.746 695 G HA2 -0.158 4.442 3.960 1.067 0.000 0.685 695 G HA3 -0.158 4.442 3.960 1.067 0.000 0.685 695 G C -0.480 174.430 174.900 0.018 0.000 1.350 695 G CA -0.680 44.428 45.100 0.013 0.000 0.837 695 G HN 0.563 nan 8.290 nan 0.000 0.564 696 I N 1.180 121.763 120.570 0.021 0.000 2.668 696 I HA 0.080 4.891 4.170 1.067 0.000 0.285 696 I C 0.963 177.099 176.117 0.031 0.000 1.168 696 I CA 0.061 61.376 61.300 0.025 0.000 1.424 696 I CB 0.396 38.411 38.000 0.025 0.000 1.377 696 I HN 0.269 nan 8.210 nan 0.000 0.560 697 R N 7.103 127.624 120.500 0.036 0.000 3.070 697 R HA 0.418 5.398 4.340 1.067 0.000 0.252 697 R C -1.114 175.220 176.300 0.056 0.000 1.370 697 R CA -0.690 55.438 56.100 0.046 0.000 1.482 697 R CB -0.193 30.135 30.300 0.047 0.000 1.220 697 R HN 0.385 nan 8.270 nan 0.000 0.622 698 L N -0.560 120.696 121.223 0.055 0.000 2.491 698 L HA 0.506 5.486 4.340 1.067 0.000 0.267 698 L C 0.638 177.545 176.870 0.062 0.000 0.971 698 L CA 0.486 55.360 54.840 0.056 0.000 0.857 698 L CB 1.887 43.971 42.059 0.042 0.000 1.226 698 L HN 0.692 nan 8.230 nan 0.000 0.408 699 G N 2.437 111.285 108.800 0.080 0.000 2.132 699 G HA2 -0.245 4.356 3.960 1.067 0.000 0.234 699 G HA3 -0.245 4.356 3.960 1.067 0.000 0.234 699 G C 0.179 175.157 174.900 0.130 0.000 0.989 699 G CA 0.430 45.594 45.100 0.106 0.000 0.676 699 G HN 1.162 nan 8.290 nan 0.000 0.522 700 S N -0.795 114.978 115.700 0.121 0.000 2.713 700 S HA 0.712 5.822 4.470 1.067 0.000 0.277 700 S C 1.783 176.464 174.600 0.136 0.000 1.168 700 S CA 0.791 59.053 58.200 0.105 0.000 0.994 700 S CB 1.512 64.757 63.200 0.075 0.000 1.054 700 S HN 1.479 nan 8.310 nan 0.000 0.555 701 S N -0.650 115.106 115.700 0.092 0.000 2.555 701 S HA -0.002 5.108 4.470 1.067 0.000 0.230 701 S C 0.779 175.449 174.600 0.117 0.000 0.978 701 S CA 0.575 58.828 58.200 0.087 0.000 0.934 701 S CB -0.804 62.416 63.200 0.034 0.000 0.766 701 S HN 0.903 nan 8.310 nan 0.000 0.533 702 E N -0.404 119.867 120.200 0.119 0.000 2.968 702 E HA 0.239 5.229 4.350 1.067 0.000 0.202 702 E C -0.440 176.279 176.600 0.198 0.000 0.979 702 E CA -0.324 56.170 56.400 0.157 0.000 1.192 702 E CB 0.034 29.748 29.700 0.023 0.000 1.059 702 E HN 0.056 nan 8.360 nan 0.000 0.470 703 D N 2.153 122.669 120.400 0.193 0.000 2.133 703 D HA -0.163 5.117 4.640 1.067 0.000 0.192 703 D C 0.946 177.367 176.300 0.201 0.000 1.001 703 D CA 1.296 55.399 54.000 0.172 0.000 0.844 703 D CB 0.064 40.956 40.800 0.154 0.000 0.944 703 D HN 0.242 nan 8.370 nan 0.000 0.447 704 N N -0.932 117.925 118.700 0.261 0.000 2.204 704 N HA 0.045 5.426 4.740 1.067 0.000 0.219 704 N C 0.968 176.722 175.510 0.406 0.000 1.151 704 N CA -0.247 52.984 53.050 0.301 0.000 0.867 704 N CB 0.167 38.858 38.487 0.340 0.000 1.043 704 N HN 0.120 nan 8.380 nan 0.000 0.516 705 F N 2.503 122.583 119.950 0.216 0.000 2.091 705 F HA -0.229 4.350 4.527 0.087 0.000 0.299 705 F C 2.129 178.076 175.800 0.245 0.000 1.103 705 F CA 1.677 59.806 58.000 0.215 0.000 1.228 705 F CB 0.067 39.144 39.000 0.129 0.000 0.984 705 F HN 0.102 nan 8.300 nan 0.000 0.477 706 A N 0.262 123.321 122.820 0.398 0.000 2.121 706 A HA -0.135 4.825 4.320 1.067 0.000 0.218 706 A C 2.083 179.708 177.584 0.067 0.000 1.154 706 A CA 1.162 53.340 52.037 0.235 0.000 0.679 706 A CB -0.707 18.416 19.000 0.205 0.000 0.795 706 A HN 0.513 nan 8.150 nan 0.000 0.458 707 R N -1.885 118.638 120.500 0.040 0.000 2.323 707 R HA 0.082 5.062 4.340 1.067 0.000 0.198 707 R C -0.139 175.871 176.300 -0.483 0.000 0.988 707 R CA 0.542 56.515 56.100 -0.213 0.000 1.041 707 R CB -0.115 30.020 30.300 -0.275 0.000 0.926 707 R HN 0.549 nan 8.270 nan 0.000 0.476 708 F N -1.195 118.680 119.950 -0.126 0.000 2.735 708 F HA 0.158 5.290 4.527 1.007 0.000 0.304 708 F C 1.388 177.082 175.800 -0.177 0.000 1.119 708 F CA -0.278 57.632 58.000 -0.149 0.000 1.280 708 F CB 0.803 39.690 39.000 -0.188 0.000 0.994 708 F HN -0.264 nan 8.300 nan 0.000 0.520 709 V N -1.597 118.293 119.914 -0.040 0.000 2.500 709 V HA -0.174 4.586 4.120 1.067 0.000 0.243 709 V C 1.536 177.642 176.094 0.019 0.000 1.039 709 V CA 1.425 63.721 62.300 -0.007 0.000 1.053 709 V CB 0.027 31.893 31.823 0.071 0.000 0.695 709 V HN 0.454 nan 8.190 nan 0.000 0.463 710 C N 0.457 119.755 119.300 -0.002 0.000 2.974 710 C HA 0.347 5.448 4.460 1.067 0.000 0.282 710 C C 0.872 175.838 174.990 -0.040 0.000 1.292 710 C CA -0.607 58.416 59.018 0.009 0.000 1.710 710 C CB -1.519 26.212 27.740 -0.015 0.000 2.036 710 C HN 0.658 nan 8.230 nan 0.000 0.629 711 K N -0.512 119.849 120.400 -0.065 0.000 2.512 711 K HA 0.443 5.404 4.320 1.067 0.000 0.263 711 K C -0.497 176.120 176.600 0.029 0.000 0.966 711 K CA -0.581 55.673 56.287 -0.056 0.000 0.851 711 K CB 0.891 33.309 32.500 -0.137 0.000 1.395 711 K HN -0.265 nan 8.250 nan 0.000 0.440 712 N N 0.056 118.812 118.700 0.094 0.000 2.294 712 N HA 0.089 5.469 4.740 1.067 0.000 0.186 712 N C -0.843 174.836 175.510 0.282 0.000 1.107 712 N CA 0.052 53.233 53.050 0.217 0.000 0.884 712 N CB 0.267 38.876 38.487 0.203 0.000 1.030 712 N HN 0.534 nan 8.380 nan 0.000 0.482 713 N N -0.057 118.756 118.700 0.188 0.000 2.361 713 N HA 0.621 6.001 4.740 1.067 0.000 0.302 713 N C -0.061 175.590 175.510 0.235 0.000 1.074 713 N CA -0.452 52.726 53.050 0.212 0.000 0.850 713 N CB 2.282 40.829 38.487 0.099 0.000 1.228 713 N HN 0.056 nan 8.380 nan 0.000 0.491 714 G N -0.273 108.745 108.800 0.364 0.000 2.362 714 G HA2 0.022 4.622 3.960 1.067 0.000 0.288 714 G HA3 0.022 4.622 3.960 1.067 0.000 0.288 714 G C -1.714 173.446 174.900 0.434 0.000 1.305 714 G CA -0.824 44.465 45.100 0.315 0.000 0.910 714 G HN 0.345 nan 8.290 nan 0.000 0.518 715 V N 1.345 121.475 119.914 0.361 0.000 2.385 715 V HA 0.331 5.091 4.120 1.067 0.000 0.269 715 V C 1.471 177.780 176.094 0.358 0.000 1.043 715 V CA 0.050 62.514 62.300 0.274 0.000 0.906 715 V CB 1.079 32.994 31.823 0.154 0.000 0.995 715 V HN 0.803 nan 8.190 nan 0.000 0.467 716 L N 5.699 127.006 121.223 0.139 0.000 2.162 716 L HA 0.413 5.393 4.340 1.067 0.000 0.205 716 L C 0.168 177.176 176.870 0.231 0.000 1.086 716 L CA 1.503 56.351 54.840 0.014 0.000 0.778 716 L CB 0.079 41.982 42.059 -0.259 0.000 0.928 716 L HN 0.567 nan 8.230 nan 0.000 0.446 717 F N -0.481 119.508 119.950 0.064 0.000 2.628 717 F HA 0.514 5.674 4.527 1.056 0.000 0.309 717 F C -1.109 174.747 175.800 0.093 0.000 1.108 717 F CA -0.676 57.375 58.000 0.086 0.000 0.971 717 F CB 1.219 40.270 39.000 0.084 0.000 1.279 717 F HN -0.043 nan 8.300 nan 0.000 0.441 718 E N 4.495 124.266 120.200 -0.715 0.000 2.307 718 E HA 0.297 5.287 4.350 1.067 0.000 0.280 718 E C -1.676 174.517 176.600 -0.678 0.000 0.900 718 E CA -0.689 55.433 56.400 -0.465 0.000 0.790 718 E CB 1.208 30.813 29.700 -0.157 0.000 1.261 718 E HN 0.757 nan 8.360 nan 0.000 0.405 719 N N 2.168 120.620 118.700 -0.412 0.000 2.992 719 N HA 0.135 5.515 4.740 1.067 0.000 0.338 719 N C 0.445 175.937 175.510 -0.030 0.000 1.376 719 N CA -0.292 52.652 53.050 -0.177 0.000 0.778 719 N CB 0.214 38.714 38.487 0.021 0.000 1.232 719 N HN 0.474 nan 8.380 nan 0.000 0.581 720 Q N -0.960 118.851 119.800 0.018 0.000 2.451 720 Q HA 0.310 5.290 4.340 1.067 0.000 0.206 720 Q C 1.002 177.026 176.000 0.041 0.000 0.947 720 Q CA 0.468 56.286 55.803 0.025 0.000 0.937 720 Q CB 0.019 28.772 28.738 0.026 0.000 1.025 720 Q HN 0.502 nan 8.270 nan 0.000 0.511 721 L N -0.787 120.482 121.223 0.078 0.000 2.547 721 L HA 0.241 5.221 4.340 1.067 0.000 0.218 721 L C 0.087 177.120 176.870 0.272 0.000 1.048 721 L CA 0.038 54.947 54.840 0.114 0.000 0.859 721 L CB 0.535 42.619 42.059 0.041 0.000 1.128 721 L HN 0.099 nan 8.230 nan 0.000 0.483 722 L N 0.194 121.578 121.223 0.268 0.000 2.408 722 L HA 0.438 5.418 4.340 1.067 0.000 0.268 722 L C -0.813 176.230 176.870 0.288 0.000 0.986 722 L CA -0.092 54.942 54.840 0.323 0.000 0.820 722 L CB 1.924 44.208 42.059 0.375 0.000 1.303 722 L HN -0.024 nan 8.230 nan 0.000 0.411 723 Q N 4.459 124.401 119.800 0.237 0.000 2.316 723 Q HA 0.633 5.613 4.340 1.067 0.000 0.264 723 Q C -1.612 174.537 176.000 0.249 0.000 0.987 723 Q CA -0.607 55.319 55.803 0.205 0.000 0.852 723 Q CB 1.604 30.408 28.738 0.109 0.000 1.287 723 Q HN 0.762 nan 8.270 nan 0.000 0.448 724 I N 3.252 123.989 120.570 0.278 0.000 2.355 724 I HA 0.494 5.304 4.170 1.067 0.000 0.288 724 I C 0.275 176.458 176.117 0.110 0.000 0.999 724 I CA -0.710 60.694 61.300 0.172 0.000 1.163 724 I CB 1.761 39.881 38.000 0.200 0.000 1.316 724 I HN 0.668 nan 8.210 nan 0.000 0.454 725 G N 6.612 115.475 108.800 0.104 0.000 2.489 725 G HA2 0.854 5.454 3.960 1.067 0.000 0.327 725 G HA3 0.854 5.454 3.960 1.067 0.000 0.327 725 G C -1.049 173.972 174.900 0.202 0.000 1.189 725 G CA -0.583 44.619 45.100 0.170 0.000 0.962 725 G HN 0.417 nan 8.290 nan 0.000 0.486 726 L N -0.014 121.338 121.223 0.216 0.000 2.388 726 L HA 0.655 5.636 4.340 1.067 0.000 0.264 726 L C -0.361 176.693 176.870 0.307 0.000 0.998 726 L CA -0.938 53.999 54.840 0.162 0.000 0.817 726 L CB 2.791 44.825 42.059 -0.041 0.000 1.338 726 L HN 0.480 nan 8.230 nan 0.000 0.414 727 K N 1.603 122.191 120.400 0.313 0.000 2.535 727 K HA 0.672 5.632 4.320 1.067 0.000 0.250 727 K C -1.630 175.113 176.600 0.238 0.000 0.948 727 K CA -0.226 56.228 56.287 0.278 0.000 0.796 727 K CB 2.098 34.768 32.500 0.283 0.000 1.216 727 K HN 0.670 nan 8.250 nan 0.000 0.432 728 S N 2.459 118.255 115.700 0.160 0.000 2.599 728 S HA 0.502 5.613 4.470 1.067 0.000 0.287 728 S C -1.478 173.112 174.600 -0.016 0.000 1.105 728 S CA -0.849 57.369 58.200 0.030 0.000 0.899 728 S CB 1.929 65.141 63.200 0.018 0.000 1.100 728 S HN 0.649 nan 8.310 nan 0.000 0.482 729 E N 0.236 120.283 120.200 -0.255 0.000 2.331 729 E HA 0.591 5.582 4.350 1.067 0.000 0.275 729 E C -1.751 174.559 176.600 -0.485 0.000 0.895 729 E CA -0.425 55.875 56.400 -0.165 0.000 0.753 729 E CB 1.800 31.482 29.700 -0.030 0.000 1.216 729 E HN 0.408 nan 8.360 nan 0.000 0.434 730 F N 1.012 120.966 119.950 0.007 0.000 2.576 730 F HA 0.619 5.788 4.527 1.070 0.000 0.313 730 F C -0.208 175.621 175.800 0.048 0.000 1.078 730 F CA -0.809 57.189 58.000 -0.004 0.000 0.921 730 F CB 2.225 41.144 39.000 -0.135 0.000 1.232 730 F HN 0.142 nan 8.300 nan 0.000 0.459 731 R N 2.675 123.336 120.500 0.270 0.000 2.536 731 R HA 0.388 5.368 4.340 1.067 0.000 0.269 731 R C -0.558 175.871 176.300 0.217 0.000 1.113 731 R CA -0.313 55.907 56.100 0.201 0.000 0.948 731 R CB 1.579 31.949 30.300 0.116 0.000 1.237 731 R HN 0.804 nan 8.270 nan 0.000 0.441 732 Q N 1.537 121.454 119.800 0.195 0.000 1.548 732 Q HA -0.321 4.660 4.340 1.067 0.000 0.362 732 Q C -0.310 175.876 176.000 0.309 0.000 0.909 732 Q CA 2.543 58.410 55.803 0.107 0.000 0.779 732 Q CB -0.863 27.853 28.738 -0.037 0.000 3.939 732 Q HN 0.897 nan 8.270 nan 0.000 0.634 733 N N 1.264 120.087 118.700 0.204 0.000 2.276 733 N HA 0.183 5.563 4.740 1.067 0.000 0.212 733 N C -0.117 175.524 175.510 0.218 0.000 1.127 733 N CA 0.328 53.480 53.050 0.171 0.000 0.834 733 N CB -0.108 38.365 38.487 -0.023 0.000 1.014 733 N HN 0.350 nan 8.380 nan 0.000 0.491 734 L N -1.005 120.455 121.223 0.395 0.000 2.301 734 L HA 0.851 5.831 4.340 1.067 0.000 0.264 734 L C 0.326 177.461 176.870 0.441 0.000 1.016 734 L CA -1.183 53.864 54.840 0.345 0.000 0.821 734 L CB 2.119 44.263 42.059 0.141 0.000 1.346 734 L HN 0.066 nan 8.230 nan 0.000 0.429 735 G N 0.314 109.237 108.800 0.206 0.000 2.660 735 G HA2 0.645 5.245 3.960 1.067 0.000 0.290 735 G HA3 0.645 5.245 3.960 1.067 0.000 0.290 735 G C -2.119 172.608 174.900 -0.287 0.000 1.432 735 G CA -0.646 44.303 45.100 -0.252 0.000 0.807 735 G HN 0.521 nan 8.290 nan 0.000 0.485 736 R N 0.336 120.565 120.500 -0.450 0.000 2.514 736 R HA 0.634 5.615 4.340 1.067 0.000 0.296 736 R C -1.118 174.959 176.300 -0.371 0.000 1.012 736 R CA -0.733 55.160 56.100 -0.346 0.000 0.897 736 R CB 1.607 31.749 30.300 -0.262 0.000 1.184 736 R HN 0.583 nan 8.270 nan 0.000 0.440 737 M N 5.598 124.990 119.600 -0.346 0.000 2.181 737 M HA 0.417 5.537 4.480 1.067 0.000 0.323 737 M C -1.704 174.401 176.300 -0.325 0.000 1.004 737 M CA -0.613 54.551 55.300 -0.226 0.000 0.941 737 M CB 0.966 33.479 32.600 -0.145 0.000 1.579 737 M HN 0.530 nan 8.290 nan 0.000 0.427 738 F N 5.768 125.574 119.950 -0.240 0.000 2.411 738 F HA 0.473 5.638 4.527 1.063 0.000 0.350 738 F C -0.126 175.286 175.800 -0.647 0.000 1.114 738 F CA -0.251 57.474 58.000 -0.457 0.000 1.135 738 F CB 0.778 39.491 39.000 -0.479 0.000 1.120 738 F HN 0.415 nan 8.300 nan 0.000 0.495 739 I N 4.400 124.627 120.570 -0.571 0.000 2.378 739 I HA 0.327 5.137 4.170 1.067 0.000 0.291 739 I C -1.005 174.575 176.117 -0.896 0.000 0.992 739 I CA -0.593 60.337 61.300 -0.616 0.000 1.154 739 I CB 1.217 38.936 38.000 -0.469 0.000 1.315 739 I HN 0.353 nan 8.210 nan 0.000 0.448 740 F N 5.458 125.185 119.950 -0.371 0.000 2.444 740 F HA 0.441 5.606 4.527 1.063 0.000 0.342 740 F C -0.552 175.024 175.800 -0.374 0.000 1.121 740 F CA -0.636 57.200 58.000 -0.272 0.000 0.997 740 F CB 0.991 39.927 39.000 -0.106 0.000 1.130 740 F HN 0.262 nan 8.300 nan 0.000 0.454 741 Y N 1.505 121.901 120.300 0.160 0.000 2.369 741 Y HA 0.558 5.749 4.550 1.068 0.000 0.337 741 Y C 0.575 176.470 175.900 -0.009 0.000 0.961 741 Y CA -1.112 57.036 58.100 0.080 0.000 1.186 741 Y CB 1.556 40.015 38.460 -0.002 0.000 1.139 741 Y HN 0.694 nan 8.280 nan 0.000 0.494 742 G N 2.694 111.583 108.800 0.149 0.000 2.368 742 G HA2 0.161 4.761 3.960 1.067 0.000 0.320 742 G HA3 0.161 4.761 3.960 1.067 0.000 0.320 742 G C -0.923 173.989 174.900 0.020 0.000 1.158 742 G CA -0.740 44.386 45.100 0.043 0.000 0.912 742 G HN 0.514 nan 8.290 nan 0.000 0.456 743 N N 1.884 120.494 118.700 -0.149 0.000 2.420 743 N HA 0.128 5.508 4.740 1.067 0.000 0.249 743 N C 0.927 176.345 175.510 -0.154 0.000 1.033 743 N CA -0.353 52.505 53.050 -0.320 0.000 0.944 743 N CB 1.243 39.205 38.487 -0.874 0.000 1.113 743 N HN 0.465 nan 8.380 nan 0.000 0.502 744 K N 0.768 121.161 120.400 -0.012 0.000 2.459 744 K HA 0.003 4.963 4.320 1.067 0.000 0.193 744 K C 0.862 177.467 176.600 0.008 0.000 1.030 744 K CA 0.395 56.686 56.287 0.007 0.000 1.026 744 K CB 0.116 32.644 32.500 0.046 0.000 0.809 744 K HN 0.687 nan 8.250 nan 0.000 0.504 745 T N -3.154 111.402 114.554 0.003 0.000 2.880 745 T HA 0.200 5.190 4.350 1.067 0.000 0.279 745 T C 0.859 175.580 174.700 0.035 0.000 0.990 745 T CA -0.793 61.350 62.100 0.071 0.000 0.938 745 T CB 1.644 70.643 68.868 0.218 0.000 1.206 745 T HN -0.215 nan 8.240 nan 0.000 0.573 746 S N 0.117 115.869 115.700 0.087 0.000 2.572 746 S HA 0.290 5.400 4.470 1.067 0.000 0.228 746 S C -0.026 174.607 174.600 0.054 0.000 0.963 746 S CA -0.455 57.771 58.200 0.043 0.000 0.939 746 S CB -0.121 63.104 63.200 0.042 0.000 0.804 746 S HN 0.799 nan 8.310 nan 0.000 0.480 747 T N 1.763 116.388 114.554 0.117 0.000 2.863 747 T HA 0.319 5.310 4.350 1.067 0.000 0.285 747 T C -0.502 174.254 174.700 0.093 0.000 1.009 747 T CA -0.524 61.651 62.100 0.126 0.000 0.989 747 T CB 1.913 70.887 68.868 0.178 0.000 1.004 747 T HN 0.187 nan 8.240 nan 0.000 0.455 748 Q N 2.204 122.034 119.800 0.049 0.000 2.332 748 Q HA 0.270 5.251 4.340 1.067 0.000 0.263 748 Q C -0.973 175.160 176.000 0.222 0.000 0.979 748 Q CA -0.290 55.519 55.803 0.009 0.000 0.885 748 Q CB 0.308 29.054 28.738 0.014 0.000 1.218 748 Q HN 0.410 nan 8.270 nan 0.000 0.405 749 F N 3.342 123.371 119.950 0.132 0.000 2.389 749 F HA 0.383 5.549 4.527 1.066 0.000 0.337 749 F C 0.205 176.108 175.800 0.171 0.000 1.112 749 F CA -0.750 57.386 58.000 0.227 0.000 1.192 749 F CB 0.406 39.486 39.000 0.134 0.000 1.185 749 F HN 0.413 nan 8.300 nan 0.000 0.552 750 L N 1.246 122.718 121.223 0.416 0.000 2.323 750 L HA 0.411 5.392 4.340 1.067 0.000 0.265 750 L C 0.249 177.255 176.870 0.227 0.000 1.012 750 L CA -1.105 53.882 54.840 0.246 0.000 0.820 750 L CB 1.559 43.713 42.059 0.158 0.000 1.334 750 L HN 0.656 nan 8.230 nan 0.000 0.427 751 N N 0.439 119.230 118.700 0.152 0.000 2.721 751 N HA -0.286 5.094 4.740 1.067 0.000 0.249 751 N C -0.580 174.990 175.510 0.099 0.000 1.072 751 N CA 0.219 53.324 53.050 0.091 0.000 0.710 751 N CB -1.044 37.461 38.487 0.030 0.000 0.993 751 N HN 0.330 nan 8.380 nan 0.000 0.547 752 F N 1.747 121.712 119.950 0.024 0.000 2.487 752 F HA 0.115 5.281 4.527 1.065 0.000 0.364 752 F C 0.270 176.012 175.800 -0.097 0.000 1.126 752 F CA 0.379 58.364 58.000 -0.027 0.000 1.135 752 F CB 0.587 39.554 39.000 -0.054 0.000 1.127 752 F HN -0.094 nan 8.300 nan 0.000 0.559 753 T N 7.876 122.145 114.554 -0.474 0.000 3.009 753 T HA 0.294 5.284 4.350 1.067 0.000 0.346 753 T C -2.789 171.661 174.700 -0.418 0.000 1.092 753 T CA -1.295 60.616 62.100 -0.316 0.000 1.080 753 T CB 1.086 69.846 68.868 -0.181 0.000 1.037 753 T HN 0.245 nan 8.240 nan 0.000 0.487 754 P HA 0.454 nan 4.420 nan 0.000 0.292 754 P C -0.487 176.736 177.300 -0.128 0.000 1.287 754 P CA -0.414 62.511 63.100 -0.290 0.000 0.800 754 P CB 0.910 32.445 31.700 -0.275 0.000 0.945 755 T N 0.792 115.290 114.554 -0.092 0.000 2.886 755 T HA 0.634 5.624 4.350 1.067 0.000 0.292 755 T C -0.511 174.170 174.700 -0.032 0.000 1.012 755 T CA -0.868 61.200 62.100 -0.054 0.000 0.982 755 T CB 0.562 69.397 68.868 -0.055 0.000 1.018 755 T HN 0.095 nan 8.240 nan 0.000 0.451 756 L N 3.304 124.514 121.223 -0.022 0.000 2.289 756 L HA 0.619 5.599 4.340 1.067 0.000 0.285 756 L C -0.517 176.341 176.870 -0.020 0.000 1.049 756 L CA -0.956 53.875 54.840 -0.016 0.000 0.804 756 L CB 1.001 43.050 42.059 -0.016 0.000 1.195 756 L HN 0.611 nan 8.230 nan 0.000 0.428 757 I N 2.332 122.893 120.570 -0.015 0.000 2.466 757 I HA 0.300 5.110 4.170 1.067 0.000 0.289 757 I C -0.756 175.353 176.117 -0.013 0.000 1.026 757 I CA -0.218 61.073 61.300 -0.016 0.000 1.078 757 I CB 2.015 40.005 38.000 -0.016 0.000 1.249 757 I HN 0.533 nan 8.210 nan 0.000 0.429 758 C N 5.913 125.201 119.300 -0.020 0.000 2.264 758 C HA 0.692 5.792 4.460 1.067 0.000 0.322 758 C C 0.959 175.939 174.990 -0.016 0.000 1.210 758 C CA -0.806 58.199 59.018 -0.022 0.000 1.539 758 C CB 0.079 27.792 27.740 -0.044 0.000 2.167 758 C HN 0.835 nan 8.230 nan 0.000 0.463 759 A N 3.689 126.505 122.820 -0.007 0.000 2.546 759 A HA 0.221 5.181 4.320 1.067 0.000 0.243 759 A C 0.911 178.492 177.584 -0.005 0.000 1.063 759 A CA 0.478 52.512 52.037 -0.005 0.000 0.757 759 A CB -0.005 18.994 19.000 -0.001 0.000 0.991 759 A HN 0.993 nan 8.150 nan 0.000 0.503 760 D N 0.874 121.270 120.400 -0.007 0.000 1.580 760 D HA -0.345 4.935 4.640 1.067 0.000 0.625 760 D C 1.496 177.792 176.300 -0.006 0.000 0.627 760 D CA 2.732 56.727 54.000 -0.008 0.000 1.731 760 D CB -0.160 40.637 40.800 -0.005 0.000 0.240 760 D HN 0.855 nan 8.370 nan 0.000 0.217 761 D N -0.214 120.187 120.400 0.002 0.000 2.149 761 D HA -0.189 5.091 4.640 1.067 0.000 0.194 761 D C 2.205 178.509 176.300 0.006 0.000 1.001 761 D CA 1.124 55.129 54.000 0.008 0.000 0.849 761 D CB -0.249 40.562 40.800 0.020 0.000 0.939 761 D HN 0.224 nan 8.370 nan 0.000 0.449 762 L N 1.087 122.315 121.223 0.007 0.000 2.079 762 L HA -0.158 4.822 4.340 1.067 0.000 0.210 762 L C 2.558 179.389 176.870 -0.064 0.000 1.081 762 L CA 1.592 56.424 54.840 -0.013 0.000 0.752 762 L CB -0.740 41.317 42.059 -0.003 0.000 0.896 762 L HN 0.074 nan 8.230 nan 0.000 0.433 763 Q N -1.223 118.548 119.800 -0.048 0.000 2.135 763 Q HA -0.216 4.764 4.340 1.067 0.000 0.204 763 Q C 2.018 177.980 176.000 -0.062 0.000 0.981 763 Q CA 2.270 58.038 55.803 -0.058 0.000 0.856 763 Q CB -0.104 28.610 28.738 -0.040 0.000 0.902 763 Q HN 0.792 nan 8.270 nan 0.000 0.425 764 T N -1.756 112.770 114.554 -0.046 0.000 2.904 764 T HA -0.028 4.962 4.350 1.067 0.000 0.267 764 T C 1.355 176.022 174.700 -0.055 0.000 1.059 764 T CA 1.054 63.129 62.100 -0.042 0.000 1.137 764 T CB -0.051 68.802 68.868 -0.025 0.000 0.879 764 T HN 0.145 nan 8.240 nan 0.000 0.467 765 N N 0.663 119.326 118.700 -0.062 0.000 2.424 765 N HA 0.232 5.612 4.740 1.067 0.000 0.178 765 N C -0.300 175.095 175.510 -0.192 0.000 1.060 765 N CA 0.180 53.188 53.050 -0.069 0.000 0.901 765 N CB 0.397 38.902 38.487 0.030 0.000 0.979 765 N HN 0.361 nan 8.380 nan 0.000 0.451 766 L N 0.932 122.009 121.223 -0.243 0.000 2.482 766 L HA 0.332 5.312 4.340 1.067 0.000 0.269 766 L C -0.947 175.807 176.870 -0.193 0.000 0.967 766 L CA -0.494 54.146 54.840 -0.334 0.000 0.851 766 L CB 1.588 43.296 42.059 -0.585 0.000 1.242 766 L HN -0.068 nan 8.230 nan 0.000 0.404 767 N N 6.259 124.870 118.700 -0.147 0.000 2.437 767 N HA 0.464 5.845 4.740 1.067 0.000 0.259 767 N C -1.576 173.891 175.510 -0.073 0.000 0.983 767 N CA -0.463 52.530 53.050 -0.094 0.000 0.937 767 N CB 0.928 39.368 38.487 -0.077 0.000 1.122 767 N HN 0.621 nan 8.380 nan 0.000 0.499 768 L N 2.755 123.940 121.223 -0.064 0.000 2.322 768 L HA 0.434 5.415 4.340 1.067 0.000 0.281 768 L C -0.272 176.568 176.870 -0.049 0.000 1.014 768 L CA -0.679 54.130 54.840 -0.051 0.000 0.815 768 L CB 1.938 43.969 42.059 -0.046 0.000 1.247 768 L HN 0.437 nan 8.230 nan 0.000 0.421 769 Q N 1.733 121.502 119.800 -0.053 0.000 2.356 769 Q HA 0.652 5.633 4.340 1.067 0.000 0.270 769 Q C -0.920 175.042 176.000 -0.063 0.000 1.058 769 Q CA -0.496 55.276 55.803 -0.052 0.000 0.802 769 Q CB 3.304 32.012 28.738 -0.050 0.000 1.303 769 Q HN 0.593 nan 8.270 nan 0.000 0.444 770 T N 0.579 115.100 114.554 -0.054 0.000 2.792 770 T HA 0.456 5.446 4.350 1.067 0.000 0.303 770 T C -1.731 172.943 174.700 -0.043 0.000 1.310 770 T CA -0.669 61.396 62.100 -0.059 0.000 1.007 770 T CB 1.419 70.255 68.868 -0.052 0.000 1.335 770 T HN 0.390 nan 8.240 nan 0.000 0.504 771 K N 2.209 122.585 120.400 -0.040 0.000 2.207 771 K HA 0.570 5.530 4.320 1.067 0.000 0.255 771 K C -2.570 174.025 176.600 -0.009 0.000 0.941 771 K CA -1.992 54.281 56.287 -0.024 0.000 0.825 771 K CB 1.470 33.956 32.500 -0.023 0.000 1.119 771 K HN 0.384 nan 8.250 nan 0.000 0.430 772 P HA -0.018 nan 4.420 nan 0.000 0.267 772 P C -0.589 176.725 177.300 0.023 0.000 1.201 772 P CA -0.278 62.825 63.100 0.006 0.000 0.775 772 P CB 0.449 32.151 31.700 0.003 0.000 0.854 773 V N 2.094 122.032 119.914 0.040 0.000 2.713 773 V HA 0.144 4.905 4.120 1.067 0.000 0.307 773 V C 0.574 176.705 176.094 0.062 0.000 1.052 773 V CA -0.572 61.767 62.300 0.065 0.000 0.967 773 V CB 1.488 33.375 31.823 0.108 0.000 1.019 773 V HN 0.615 nan 8.190 nan 0.000 0.459 774 D N 5.038 125.468 120.400 0.051 0.000 2.458 774 D HA 0.060 5.340 4.640 1.067 0.000 0.243 774 D C -1.568 174.775 176.300 0.071 0.000 1.146 774 D CA -1.025 53.002 54.000 0.044 0.000 0.877 774 D CB 1.902 42.717 40.800 0.025 0.000 1.176 774 D HN 0.303 nan 8.370 nan 0.000 0.461 775 P HA 0.003 nan 4.420 nan 0.000 0.237 775 P C -0.039 177.351 177.300 0.150 0.000 1.178 775 P CA 0.261 63.445 63.100 0.140 0.000 0.766 775 P CB 0.285 32.043 31.700 0.095 0.000 0.876 776 T N 0.959 115.559 114.554 0.077 0.000 2.756 776 T HA 0.380 5.371 4.350 1.067 0.000 0.290 776 T C -0.283 174.403 174.700 -0.023 0.000 0.985 776 T CA -0.323 61.810 62.100 0.055 0.000 0.955 776 T CB 1.573 70.463 68.868 0.037 0.000 0.930 776 T HN -0.301 nan 8.240 nan 0.000 0.451 777 V N 4.109 123.980 119.914 -0.072 0.000 2.376 777 V HA 0.281 5.041 4.120 1.067 0.000 0.287 777 V C -0.112 175.815 176.094 -0.279 0.000 1.015 777 V CA -1.164 60.995 62.300 -0.236 0.000 0.834 777 V CB 1.366 32.910 31.823 -0.465 0.000 1.001 777 V HN 0.778 nan 8.190 nan 0.000 0.428 778 D N 3.169 123.447 120.400 -0.203 0.000 2.400 778 D HA 0.254 5.534 4.640 1.067 0.000 0.238 778 D C 0.871 177.013 176.300 -0.263 0.000 1.157 778 D CA 0.629 54.523 54.000 -0.176 0.000 0.889 778 D CB 1.017 41.750 40.800 -0.112 0.000 1.199 778 D HN 0.709 nan 8.370 nan 0.000 0.436 779 G N -0.368 108.311 108.800 -0.202 0.000 2.353 779 G HA2 0.349 4.949 3.960 1.067 0.000 0.239 779 G HA3 0.349 4.949 3.960 1.067 0.000 0.239 779 G C 1.162 175.970 174.900 -0.153 0.000 1.295 779 G CA 0.034 45.019 45.100 -0.192 0.000 0.884 779 G HN 0.771 nan 8.290 nan 0.000 0.537 780 G N 0.530 109.236 108.800 -0.156 0.000 2.212 780 G HA2 0.098 4.698 3.960 1.067 0.000 0.266 780 G HA3 0.098 4.698 3.960 1.067 0.000 0.266 780 G C 0.737 175.568 174.900 -0.113 0.000 0.978 780 G CA 0.971 46.006 45.100 -0.107 0.000 0.632 780 G HN 1.919 nan 8.290 nan 0.000 0.537 781 A N -0.728 122.000 122.820 -0.153 0.000 2.252 781 A HA 0.841 5.801 4.320 1.067 0.000 0.305 781 A C 0.219 177.730 177.584 -0.123 0.000 1.097 781 A CA 0.414 52.376 52.037 -0.126 0.000 0.849 781 A CB 0.971 19.893 19.000 -0.129 0.000 1.142 781 A HN 0.709 nan 8.150 nan 0.000 0.499 782 Q N -0.025 119.734 119.800 -0.069 0.000 2.337 782 Q HA 0.582 5.563 4.340 1.067 0.000 0.270 782 Q C -1.912 174.104 176.000 0.027 0.000 1.043 782 Q CA -0.510 55.287 55.803 -0.011 0.000 0.794 782 Q CB 2.137 30.886 28.738 0.019 0.000 1.281 782 Q HN 0.707 nan 8.270 nan 0.000 0.446 783 V N 3.637 123.586 119.914 0.059 0.000 2.628 783 V HA 0.492 5.252 4.120 1.067 0.000 0.306 783 V C -1.103 175.122 176.094 0.218 0.000 1.045 783 V CA -0.351 62.008 62.300 0.097 0.000 0.905 783 V CB 1.980 33.806 31.823 0.004 0.000 0.997 783 V HN 0.912 nan 8.190 nan 0.000 0.436 784 Q N 4.723 124.627 119.800 0.172 0.000 2.306 784 Q HA 0.558 5.538 4.340 1.067 0.000 0.265 784 Q C -1.271 174.775 176.000 0.076 0.000 1.022 784 Q CA -0.649 55.196 55.803 0.070 0.000 0.853 784 Q CB 2.039 30.835 28.738 0.097 0.000 1.327 784 Q HN 0.836 nan 8.270 nan 0.000 0.449 785 Q N 2.308 122.098 119.800 -0.017 0.000 2.337 785 Q HA 0.496 5.476 4.340 1.067 0.000 0.270 785 Q C -1.835 174.054 176.000 -0.186 0.000 1.043 785 Q CA -0.687 55.114 55.803 -0.002 0.000 0.794 785 Q CB 2.295 31.136 28.738 0.172 0.000 1.281 785 Q HN 0.565 nan 8.270 nan 0.000 0.446 786 V N 4.105 123.882 119.914 -0.227 0.000 2.394 786 V HA 0.395 5.155 4.120 1.067 0.000 0.282 786 V C -0.415 175.505 176.094 -0.290 0.000 1.031 786 V CA -0.634 61.410 62.300 -0.427 0.000 0.881 786 V CB 1.569 33.090 31.823 -0.505 0.000 0.982 786 V HN 0.601 nan 8.190 nan 0.000 0.451 787 V N 5.206 124.937 119.914 -0.304 0.000 2.357 787 V HA 0.404 5.164 4.120 1.067 0.000 0.284 787 V C 0.019 175.995 176.094 -0.197 0.000 1.018 787 V CA -0.844 61.341 62.300 -0.191 0.000 0.841 787 V CB 1.440 33.182 31.823 -0.134 0.000 0.991 787 V HN 0.818 nan 8.190 nan 0.000 0.437 788 N N 5.232 123.844 118.700 -0.146 0.000 2.434 788 N HA 0.547 5.927 4.740 1.067 0.000 0.272 788 N C -0.716 174.757 175.510 -0.062 0.000 1.040 788 N CA -0.145 52.836 53.050 -0.116 0.000 0.956 788 N CB 2.164 40.594 38.487 -0.096 0.000 1.108 788 N HN 0.543 nan 8.380 nan 0.000 0.481 789 I N 0.825 121.382 120.570 -0.022 0.000 2.433 789 I HA 0.265 5.075 4.170 1.067 0.000 0.292 789 I C 0.255 176.424 176.117 0.087 0.000 1.001 789 I CA -0.547 60.789 61.300 0.060 0.000 1.119 789 I CB 1.885 39.999 38.000 0.191 0.000 1.289 789 I HN 0.338 nan 8.210 nan 0.000 0.438 790 E N 5.771 125.979 120.200 0.012 0.000 2.244 790 E HA 0.276 5.266 4.350 1.067 0.000 0.260 790 E C -1.584 174.907 176.600 -0.182 0.000 0.884 790 E CA -0.638 55.733 56.400 -0.048 0.000 0.777 790 E CB 1.917 31.585 29.700 -0.054 0.000 1.197 790 E HN 0.743 nan 8.360 nan 0.000 0.416 791 C N 7.513 126.585 119.300 -0.380 0.000 2.373 791 C HA 0.292 5.392 4.460 1.067 0.000 0.354 791 C C 1.516 176.338 174.990 -0.280 0.000 1.249 791 C CA -0.602 58.099 59.018 -0.529 0.000 1.784 791 C CB -0.980 26.035 27.740 -1.209 0.000 2.408 791 C HN 0.806 nan 8.230 nan 0.000 0.542 792 I N 3.900 124.358 120.570 -0.187 0.000 2.429 792 I HA 0.114 4.925 4.170 1.067 0.000 0.247 792 I C 1.370 177.447 176.117 -0.067 0.000 1.099 792 I CA 1.045 62.282 61.300 -0.106 0.000 1.422 792 I CB -1.028 36.921 38.000 -0.085 0.000 1.112 792 I HN 0.718 nan 8.210 nan 0.000 0.430 793 S N -0.096 115.582 115.700 -0.036 0.000 2.656 793 S HA 0.245 5.355 4.470 1.067 0.000 0.273 793 S C -1.573 173.085 174.600 0.097 0.000 1.168 793 S CA -0.856 57.349 58.200 0.008 0.000 0.817 793 S CB 1.402 64.607 63.200 0.010 0.000 1.146 793 S HN 0.364 nan 8.310 nan 0.000 0.475 794 D N 1.050 121.486 120.400 0.060 0.000 2.400 794 D HA 0.333 5.613 4.640 1.067 0.000 0.238 794 D C -0.192 176.197 176.300 0.148 0.000 1.157 794 D CA 0.237 54.266 54.000 0.048 0.000 0.889 794 D CB 0.178 40.941 40.800 -0.062 0.000 1.199 794 D HN 0.451 nan 8.370 nan 0.000 0.436 795 F N -3.232 116.706 119.950 -0.020 0.000 2.668 795 F HA 0.472 5.635 4.527 1.059 0.000 0.309 795 F C 0.070 175.882 175.800 0.021 0.000 1.117 795 F CA -0.950 57.050 58.000 -0.001 0.000 0.951 795 F CB 1.624 40.627 39.000 0.005 0.000 1.323 795 F HN 0.172 nan 8.300 nan 0.000 0.451 796 T N -1.208 113.391 114.554 0.075 0.000 3.058 796 T HA 0.141 5.132 4.350 1.067 0.000 0.247 796 T C 0.313 175.094 174.700 0.135 0.000 0.987 796 T CA 0.215 62.323 62.100 0.014 0.000 1.062 796 T CB -0.001 68.872 68.868 0.008 0.000 1.048 796 T HN 0.495 nan 8.240 nan 0.000 0.468 797 E N 1.630 121.949 120.200 0.198 0.000 2.410 797 E HA 0.532 5.523 4.350 1.067 0.000 0.255 797 E C -0.279 176.473 176.600 0.255 0.000 1.194 797 E CA -0.095 56.400 56.400 0.158 0.000 0.955 797 E CB 0.618 30.379 29.700 0.101 0.000 0.988 797 E HN 0.391 nan 8.360 nan 0.000 0.461 798 A N 1.772 124.687 122.820 0.159 0.000 2.374 798 A HA 0.614 5.574 4.320 1.067 0.000 0.317 798 A C -2.421 175.240 177.584 0.129 0.000 1.094 798 A CA -1.621 50.550 52.037 0.223 0.000 0.765 798 A CB 0.866 20.036 19.000 0.283 0.000 1.268 798 A HN 0.277 nan 8.150 nan 0.000 0.438 799 P HA 0.294 nan 4.420 nan 0.000 0.269 799 P C -0.718 176.621 177.300 0.065 0.000 1.215 799 P CA -0.114 63.022 63.100 0.059 0.000 0.780 799 P CB 0.568 32.293 31.700 0.042 0.000 0.898 800 V N 3.187 123.120 119.914 0.031 0.000 2.435 800 V HA 0.251 5.011 4.120 1.067 0.000 0.290 800 V C 0.025 176.123 176.094 0.007 0.000 1.030 800 V CA -0.642 61.670 62.300 0.020 0.000 0.881 800 V CB 1.389 33.214 31.823 0.003 0.000 0.983 800 V HN 0.356 nan 8.190 nan 0.000 0.445 801 L N 5.877 127.102 121.223 0.003 0.000 2.255 801 L HA 0.464 5.445 4.340 1.067 0.000 0.289 801 L C 0.029 176.875 176.870 -0.040 0.000 1.046 801 L CA 0.402 55.239 54.840 -0.006 0.000 0.816 801 L CB 0.711 42.779 42.059 0.015 0.000 1.197 801 L HN 0.737 nan 8.230 nan 0.000 0.427 802 N N 5.598 124.268 118.700 -0.051 0.000 2.419 802 N HA 0.401 5.781 4.740 1.067 0.000 0.277 802 N C -1.390 174.044 175.510 -0.126 0.000 1.006 802 N CA -0.438 52.566 53.050 -0.077 0.000 0.923 802 N CB 1.136 39.591 38.487 -0.055 0.000 1.140 802 N HN 0.576 nan 8.380 nan 0.000 0.488 803 I N 2.383 122.856 120.570 -0.161 0.000 2.418 803 I HA 0.264 5.074 4.170 1.067 0.000 0.287 803 I C -0.332 175.639 176.117 -0.244 0.000 1.008 803 I CA -0.411 60.720 61.300 -0.281 0.000 1.104 803 I CB 1.923 39.751 38.000 -0.287 0.000 1.264 803 I HN 0.354 nan 8.210 nan 0.000 0.438 804 Q N 6.557 126.159 119.800 -0.330 0.000 2.353 804 Q HA 0.801 5.781 4.340 1.067 0.000 0.268 804 Q C -1.265 174.503 176.000 -0.386 0.000 1.045 804 Q CA -0.753 54.802 55.803 -0.414 0.000 0.811 804 Q CB 2.769 31.287 28.738 -0.367 0.000 1.305 804 Q HN 0.625 nan 8.270 nan 0.000 0.447 805 F N -1.850 117.711 119.950 -0.648 0.000 2.741 805 F HA 0.647 5.813 4.527 1.065 0.000 0.313 805 F C -1.367 174.209 175.800 -0.372 0.000 1.153 805 F CA -1.412 56.332 58.000 -0.427 0.000 0.931 805 F CB 1.402 40.240 39.000 -0.269 0.000 1.335 805 F HN 0.201 nan 8.300 nan 0.000 0.460 806 R N 1.179 121.677 120.500 -0.003 0.000 2.445 806 R HA 0.470 5.450 4.340 1.067 0.000 0.308 806 R C -2.168 174.271 176.300 0.232 0.000 0.961 806 R CA -0.986 55.100 56.100 -0.024 0.000 0.862 806 R CB 2.020 32.335 30.300 0.024 0.000 1.144 806 R HN 0.808 nan 8.270 nan 0.000 0.447 807 Y N 0.632 120.935 120.300 0.006 0.000 2.329 807 Y HA 0.330 5.522 4.550 1.069 0.000 0.328 807 Y C 0.576 176.537 175.900 0.102 0.000 0.992 807 Y CA -0.257 57.938 58.100 0.158 0.000 1.151 807 Y CB 1.729 40.284 38.460 0.159 0.000 1.150 807 Y HN 0.916 nan 8.280 nan 0.000 0.450 808 G N 3.511 112.061 108.800 -0.416 0.000 2.283 808 G HA2 -0.025 4.575 3.960 1.067 0.000 0.280 808 G HA3 -0.025 4.575 3.960 1.067 0.000 0.280 808 G C 1.065 175.892 174.900 -0.121 0.000 1.029 808 G CA 0.839 45.734 45.100 -0.343 0.000 0.840 808 G HN 2.177 nan 8.290 nan 0.000 0.505 809 G N -2.140 106.630 108.800 -0.050 0.000 2.162 809 G HA2 0.073 4.673 3.960 1.067 0.000 0.260 809 G HA3 0.073 4.673 3.960 1.067 0.000 0.260 809 G C 0.779 175.687 174.900 0.013 0.000 0.976 809 G CA 1.564 46.660 45.100 -0.008 0.000 0.655 809 G HN 2.574 nan 8.290 nan 0.000 0.533 810 T N -2.105 112.458 114.554 0.016 0.000 2.943 810 T HA 0.663 5.654 4.350 1.067 0.000 0.284 810 T C -0.078 174.630 174.700 0.014 0.000 1.015 810 T CA -0.823 61.301 62.100 0.040 0.000 1.042 810 T CB 2.193 71.094 68.868 0.056 0.000 1.055 810 T HN 0.771 nan 8.240 nan 0.000 0.500 811 F N 2.417 122.306 119.950 -0.102 0.000 2.445 811 F HA 0.367 5.533 4.527 1.065 0.000 0.359 811 F C 0.315 175.957 175.800 -0.263 0.000 1.101 811 F CA -0.406 57.494 58.000 -0.167 0.000 1.177 811 F CB 0.643 39.571 39.000 -0.120 0.000 1.110 811 F HN 0.445 nan 8.300 nan 0.000 0.522 812 Q N 4.805 124.220 119.800 -0.642 0.000 2.312 812 Q HA 0.305 5.285 4.340 1.067 0.000 0.263 812 Q C -1.278 174.340 176.000 -0.638 0.000 0.995 812 Q CA -0.806 54.565 55.803 -0.720 0.000 0.853 812 Q CB 1.933 29.743 28.738 -1.547 0.000 1.300 812 Q HN 0.640 nan 8.270 nan 0.000 0.448 813 N N 1.271 119.853 118.700 -0.197 0.000 2.454 813 N HA 0.444 5.824 4.740 1.067 0.000 0.291 813 N C -1.921 173.571 175.510 -0.031 0.000 1.079 813 N CA -0.252 52.777 53.050 -0.035 0.000 0.893 813 N CB 1.609 40.267 38.487 0.284 0.000 1.512 813 N HN 0.224 nan 8.380 nan 0.000 0.497 814 V N 1.665 121.537 119.914 -0.070 0.000 2.656 814 V HA 0.655 5.415 4.120 1.067 0.000 0.307 814 V C -0.510 175.490 176.094 -0.155 0.000 1.051 814 V CA -0.612 61.609 62.300 -0.132 0.000 0.893 814 V CB 1.946 33.623 31.823 -0.244 0.000 0.999 814 V HN 0.721 nan 8.190 nan 0.000 0.426 815 S N 2.633 118.244 115.700 -0.149 0.000 2.594 815 S HA 0.759 5.870 4.470 1.067 0.000 0.296 815 S C -1.044 173.487 174.600 -0.116 0.000 1.124 815 S CA -0.500 57.634 58.200 -0.109 0.000 1.011 815 S CB 1.866 65.037 63.200 -0.049 0.000 1.016 815 S HN 0.659 nan 8.310 nan 0.000 0.485 816 V N 4.078 123.933 119.914 -0.098 0.000 2.888 816 V HA 0.512 5.272 4.120 1.067 0.000 0.309 816 V C -1.226 174.889 176.094 0.035 0.000 1.114 816 V CA -0.930 61.349 62.300 -0.035 0.000 0.940 816 V CB 1.979 33.750 31.823 -0.087 0.000 1.021 816 V HN 0.836 nan 8.190 nan 0.000 0.426 817 K N 5.592 126.053 120.400 0.102 0.000 2.368 817 K HA 0.412 5.372 4.320 1.067 0.000 0.282 817 K C -0.697 176.066 176.600 0.271 0.000 1.035 817 K CA -0.150 56.239 56.287 0.169 0.000 0.973 817 K CB 0.924 33.497 32.500 0.122 0.000 0.957 817 K HN 0.544 nan 8.250 nan 0.000 0.474 818 L N 5.681 127.039 121.223 0.225 0.000 2.276 818 L HA 0.221 5.201 4.340 1.067 0.000 0.286 818 L C -1.771 175.212 176.870 0.188 0.000 1.061 818 L CA -2.034 52.884 54.840 0.129 0.000 0.807 818 L CB 1.345 43.446 42.059 0.070 0.000 1.177 818 L HN 0.414 nan 8.230 nan 0.000 0.429 819 P HA 0.152 nan 4.420 nan 0.000 0.230 819 P C -0.484 176.775 177.300 -0.068 0.000 1.791 819 P CA 0.153 63.017 63.100 -0.394 0.000 1.020 819 P CB -0.371 30.969 31.700 -0.600 0.000 1.977 820 I N 2.347 123.000 120.570 0.138 0.000 2.330 820 I HA 0.229 5.039 4.170 1.067 0.000 0.286 820 I C 0.835 177.186 176.117 0.390 0.000 1.025 820 I CA -0.189 61.249 61.300 0.231 0.000 1.197 820 I CB 1.339 39.504 38.000 0.274 0.000 1.358 820 I HN 0.111 nan 8.210 nan 0.000 0.467 821 T N 2.079 116.753 114.554 0.200 0.000 2.930 821 T HA 0.340 5.330 4.350 1.067 0.000 0.290 821 T C 0.599 175.263 174.700 -0.060 0.000 1.052 821 T CA -0.829 61.344 62.100 0.122 0.000 1.017 821 T CB 2.243 71.129 68.868 0.029 0.000 1.137 821 T HN 0.337 nan 8.240 nan 0.000 0.511 822 L N 1.681 122.680 121.223 -0.375 0.000 2.083 822 L HA -0.060 4.920 4.340 1.067 0.000 0.209 822 L C 2.321 179.004 176.870 -0.311 0.000 1.083 822 L CA 2.055 56.653 54.840 -0.404 0.000 0.752 822 L CB -1.012 40.706 42.059 -0.568 0.000 0.899 822 L HN 0.881 nan 8.230 nan 0.000 0.433 823 N N -1.234 117.184 118.700 -0.470 0.000 2.520 823 N HA -0.202 5.179 4.740 1.067 0.000 0.185 823 N C 1.213 176.391 175.510 -0.553 0.000 1.068 823 N CA 0.677 53.322 53.050 -0.674 0.000 0.911 823 N CB -0.379 37.381 38.487 -1.211 0.000 0.961 823 N HN 0.345 nan 8.380 nan 0.000 0.446 824 K N 0.498 120.466 120.400 -0.720 0.000 2.360 824 K HA -0.041 4.919 4.320 1.067 0.000 0.201 824 K C 0.490 176.437 176.600 -1.088 0.000 1.046 824 K CA 0.521 56.100 56.287 -1.179 0.000 0.945 824 K CB -0.342 30.843 32.500 -2.192 0.000 0.750 824 K HN 0.359 nan 8.250 nan 0.000 0.464 825 F N -0.278 119.502 119.950 -0.284 0.000 2.660 825 F HA 0.239 5.406 4.527 1.067 0.000 0.297 825 F C 0.479 176.252 175.800 -0.045 0.000 1.132 825 F CA -0.717 57.237 58.000 -0.077 0.000 1.372 825 F CB -0.310 38.680 39.000 -0.018 0.000 1.003 825 F HN -0.195 nan 8.300 nan 0.000 0.524 826 F N 1.456 121.373 119.950 -0.055 0.000 2.429 826 F HA 0.170 5.333 4.527 1.060 0.000 0.348 826 F C 0.697 176.522 175.800 0.042 0.000 1.109 826 F CA -0.438 57.532 58.000 -0.050 0.000 1.232 826 F CB 0.651 39.578 39.000 -0.122 0.000 1.157 826 F HN -0.034 nan 8.300 nan 0.000 0.564 827 Q N 6.968 126.970 119.800 0.336 0.000 2.347 827 Q HA 0.342 5.322 4.340 1.067 0.000 0.262 827 Q C -2.598 173.499 176.000 0.161 0.000 0.980 827 Q CA -2.365 53.590 55.803 0.254 0.000 0.867 827 Q CB 1.557 30.486 28.738 0.319 0.000 1.242 827 Q HN 0.180 nan 8.270 nan 0.000 0.453 828 P HA 0.031 nan 4.420 nan 0.000 0.268 828 P C -0.968 176.353 177.300 0.035 0.000 1.205 828 P CA 0.098 63.187 63.100 -0.019 0.000 0.771 828 P CB 0.771 32.453 31.700 -0.031 0.000 0.858 829 T N -0.546 114.026 114.554 0.030 0.000 2.934 829 T HA 0.302 5.292 4.350 1.067 0.000 0.328 829 T C -0.107 174.624 174.700 0.052 0.000 1.068 829 T CA -0.877 61.258 62.100 0.058 0.000 1.018 829 T CB 0.383 69.299 68.868 0.080 0.000 1.009 829 T HN 0.160 nan 8.240 nan 0.000 0.471 830 E N 4.358 124.582 120.200 0.040 0.000 2.373 830 E HA 0.451 5.441 4.350 1.067 0.000 0.267 830 E C 0.302 176.930 176.600 0.047 0.000 1.032 830 E CA -0.125 56.294 56.400 0.032 0.000 0.889 830 E CB 1.194 30.908 29.700 0.023 0.000 0.984 830 E HN 0.923 nan 8.360 nan 0.000 0.425 831 M N -1.357 118.271 119.600 0.047 0.000 2.603 831 M HA 0.630 5.751 4.480 1.067 0.000 0.275 831 M C -1.085 175.244 176.300 0.048 0.000 1.226 831 M CA -1.092 54.244 55.300 0.060 0.000 0.870 831 M CB 1.632 34.288 32.600 0.092 0.000 1.716 831 M HN 0.290 nan 8.290 nan 0.000 0.482 832 A N 1.252 124.105 122.820 0.055 0.000 2.466 832 A HA 0.359 5.320 4.320 1.067 0.000 0.238 832 A C 1.110 178.733 177.584 0.065 0.000 1.074 832 A CA 0.434 52.502 52.037 0.053 0.000 0.774 832 A CB 0.538 19.575 19.000 0.061 0.000 1.015 832 A HN 1.023 nan 8.150 nan 0.000 0.498 833 S N -0.383 115.349 115.700 0.053 0.000 2.365 833 S HA -0.243 4.868 4.470 1.067 0.000 0.225 833 S C 1.988 176.703 174.600 0.192 0.000 1.039 833 S CA 2.045 60.281 58.200 0.060 0.000 1.033 833 S CB -0.396 62.873 63.200 0.115 0.000 0.887 833 S HN 0.821 nan 8.310 nan 0.000 0.447 834 Q N -0.121 119.810 119.800 0.218 0.000 2.170 834 Q HA -0.164 4.817 4.340 1.067 0.000 0.203 834 Q C 1.214 177.346 176.000 0.219 0.000 0.976 834 Q CA 1.798 57.758 55.803 0.262 0.000 0.858 834 Q CB -0.298 28.536 28.738 0.160 0.000 0.907 834 Q HN 0.526 nan 8.270 nan 0.000 0.433 835 D N -0.169 120.322 120.400 0.150 0.000 2.183 835 D HA -0.111 5.169 4.640 1.067 0.000 0.203 835 D C 1.511 177.876 176.300 0.109 0.000 0.969 835 D CA 0.627 54.697 54.000 0.116 0.000 0.842 835 D CB -0.345 40.510 40.800 0.091 0.000 0.957 835 D HN 0.266 nan 8.370 nan 0.000 0.484 836 F N 0.372 120.291 119.950 -0.051 0.000 2.102 836 F HA -0.154 5.012 4.527 1.065 0.000 0.298 836 F C 1.988 177.729 175.800 -0.098 0.000 1.105 836 F CA 1.302 59.220 58.000 -0.136 0.000 1.239 836 F CB -0.353 38.439 39.000 -0.346 0.000 0.991 836 F HN -0.150 nan 8.300 nan 0.000 0.474 837 F N 0.652 120.747 119.950 0.242 0.000 2.171 837 F HA -0.227 4.941 4.527 1.068 0.000 0.300 837 F C 2.518 178.381 175.800 0.107 0.000 1.090 837 F CA 1.489 59.590 58.000 0.168 0.000 1.293 837 F CB -0.696 38.390 39.000 0.143 0.000 1.013 837 F HN 0.017 nan 8.300 nan 0.000 0.486 838 Q N -0.058 119.883 119.800 0.235 0.000 2.084 838 Q HA -0.193 4.787 4.340 1.067 0.000 0.202 838 Q C 2.244 178.290 176.000 0.076 0.000 0.978 838 Q CA 1.428 57.315 55.803 0.141 0.000 0.844 838 Q CB -0.238 28.563 28.738 0.104 0.000 0.898 838 Q HN 0.413 nan 8.270 nan 0.000 0.426 839 R N -0.205 120.299 120.500 0.007 0.000 2.090 839 R HA -0.109 4.871 4.340 1.067 0.000 0.228 839 R C 2.025 178.286 176.300 -0.066 0.000 1.110 839 R CA 1.072 57.138 56.100 -0.056 0.000 0.973 839 R CB -0.301 29.930 30.300 -0.115 0.000 0.869 839 R HN 0.453 nan 8.270 nan 0.000 0.440 840 W N 2.223 123.326 121.300 -0.328 0.000 2.342 840 W HA -0.193 5.106 4.660 1.064 0.000 0.297 840 W C 0.580 177.056 176.519 -0.072 0.000 1.213 840 W CA 1.373 58.565 57.345 -0.255 0.000 1.251 840 W CB 0.077 29.393 29.460 -0.239 0.000 1.136 840 W HN 0.013 nan 8.180 nan 0.000 0.526 841 K N 0.367 120.859 120.400 0.153 0.000 2.476 841 K HA -0.027 4.934 4.320 1.067 0.000 0.196 841 K C 1.460 178.063 176.600 0.004 0.000 1.025 841 K CA 0.277 56.615 56.287 0.086 0.000 1.138 841 K CB 0.001 32.601 32.500 0.166 0.000 0.860 841 K HN 0.288 nan 8.250 nan 0.000 0.515 842 Q N 0.544 120.322 119.800 -0.036 0.000 2.319 842 Q HA 0.132 5.112 4.340 1.067 0.000 0.202 842 Q C 0.056 176.007 176.000 -0.081 0.000 0.896 842 Q CA -0.162 55.614 55.803 -0.044 0.000 0.942 842 Q CB 0.396 29.114 28.738 -0.033 0.000 1.083 842 Q HN 0.265 nan 8.270 nan 0.000 0.510 843 L N 0.829 121.968 121.223 -0.141 0.000 2.410 843 L HA 0.026 5.006 4.340 1.067 0.000 0.273 843 L C 0.616 177.422 176.870 -0.106 0.000 1.152 843 L CA 0.334 55.080 54.840 -0.155 0.000 0.855 843 L CB 0.774 42.677 42.059 -0.260 0.000 1.129 843 L HN 0.060 nan 8.230 nan 0.000 0.463 844 S N 1.659 117.311 115.700 -0.079 0.000 2.670 844 S HA 0.145 5.255 4.470 1.067 0.000 0.241 844 S C 0.545 175.115 174.600 -0.051 0.000 1.077 844 S CA -0.389 57.778 58.200 -0.055 0.000 0.899 844 S CB -0.211 62.967 63.200 -0.037 0.000 0.835 844 S HN 0.660 nan 8.310 nan 0.000 0.481 845 N N 4.225 122.893 118.700 -0.054 0.000 2.420 845 N HA 0.275 5.656 4.740 1.067 0.000 0.262 845 N C -1.695 173.784 175.510 -0.052 0.000 1.144 845 N CA -1.943 51.081 53.050 -0.045 0.000 0.952 845 N CB 1.305 39.768 38.487 -0.041 0.000 1.081 845 N HN 0.059 nan 8.380 nan 0.000 0.480 846 P HA -0.132 nan 4.420 nan 0.000 0.222 846 P C 0.608 177.886 177.300 -0.036 0.000 1.147 846 P CA 1.085 64.162 63.100 -0.039 0.000 0.790 846 P CB 0.486 32.172 31.700 -0.024 0.000 0.780 847 Q N -0.063 119.719 119.800 -0.031 0.000 2.369 847 Q HA -0.082 4.898 4.340 1.067 0.000 0.206 847 Q C 2.008 177.988 176.000 -0.034 0.000 0.963 847 Q CA 1.027 56.814 55.803 -0.026 0.000 0.894 847 Q CB -0.316 28.409 28.738 -0.022 0.000 0.965 847 Q HN 0.543 nan 8.270 nan 0.000 0.475 848 Q N 0.378 120.148 119.800 -0.050 0.000 2.451 848 Q HA 0.012 4.992 4.340 1.067 0.000 0.206 848 Q C 0.249 176.202 176.000 -0.079 0.000 0.947 848 Q CA 0.135 55.901 55.803 -0.062 0.000 0.937 848 Q CB 0.372 29.065 28.738 -0.075 0.000 1.025 848 Q HN 0.277 nan 8.270 nan 0.000 0.511 849 E N 0.765 120.918 120.200 -0.079 0.000 2.151 849 E HA 0.345 5.336 4.350 1.067 0.000 0.275 849 E C -1.469 175.117 176.600 -0.023 0.000 0.936 849 E CA -0.450 55.901 56.400 -0.081 0.000 0.777 849 E CB 1.281 30.915 29.700 -0.111 0.000 1.108 849 E HN -0.160 nan 8.360 nan 0.000 0.401 850 V N 4.953 124.871 119.914 0.007 0.000 2.531 850 V HA 0.299 5.059 4.120 1.067 0.000 0.301 850 V C -0.508 175.628 176.094 0.071 0.000 1.034 850 V CA -0.737 61.584 62.300 0.035 0.000 0.865 850 V CB 1.697 33.540 31.823 0.033 0.000 0.995 850 V HN 0.746 nan 8.190 nan 0.000 0.424 851 Q N 3.092 122.940 119.800 0.080 0.000 2.365 851 Q HA 0.562 5.542 4.340 1.067 0.000 0.269 851 Q C -1.000 175.074 176.000 0.124 0.000 1.061 851 Q CA -0.755 55.117 55.803 0.115 0.000 0.816 851 Q CB 2.674 31.478 28.738 0.110 0.000 1.325 851 Q HN 0.665 nan 8.270 nan 0.000 0.446 852 N N 2.194 121.001 118.700 0.178 0.000 2.430 852 N HA 0.402 5.782 4.740 1.067 0.000 0.290 852 N C -1.801 173.914 175.510 0.342 0.000 1.063 852 N CA -0.360 52.830 53.050 0.232 0.000 0.883 852 N CB 1.146 39.754 38.487 0.201 0.000 1.465 852 N HN 0.546 nan 8.380 nan 0.000 0.493 853 I N 4.721 125.447 120.570 0.260 0.000 2.328 853 I HA 0.414 5.224 4.170 1.067 0.000 0.287 853 I C -0.722 175.538 176.117 0.237 0.000 1.012 853 I CA -0.819 60.588 61.300 0.178 0.000 1.195 853 I CB 0.104 38.157 38.000 0.089 0.000 1.350 853 I HN 0.437 nan 8.210 nan 0.000 0.464 854 F N 3.957 123.968 119.950 0.102 0.000 2.613 854 F HA 0.644 5.822 4.527 1.086 0.000 0.314 854 F C -0.775 175.099 175.800 0.124 0.000 1.075 854 F CA -1.341 56.719 58.000 0.100 0.000 0.945 854 F CB 1.000 40.060 39.000 0.100 0.000 1.310 854 F HN 0.079 nan 8.300 nan 0.000 0.467 855 K N 1.794 122.344 120.400 0.251 0.000 2.270 855 K HA 0.575 5.536 4.320 1.067 0.000 0.276 855 K C -0.092 176.666 176.600 0.263 0.000 1.023 855 K CA -0.447 55.926 56.287 0.143 0.000 0.955 855 K CB 1.331 33.896 32.500 0.107 0.000 0.975 855 K HN 0.860 nan 8.250 nan 0.000 0.471 856 A N 2.816 125.738 122.820 0.171 0.000 2.511 856 A HA 0.011 4.972 4.320 1.067 0.000 0.242 856 A C 0.491 178.174 177.584 0.166 0.000 1.069 856 A CA 0.199 52.418 52.037 0.303 0.000 0.763 856 A CB 0.207 19.332 19.000 0.209 0.000 1.001 856 A HN 0.825 nan 8.150 nan 0.000 0.498 857 K N 0.537 120.990 120.400 0.088 0.000 2.352 857 K HA 0.106 5.066 4.320 1.067 0.000 0.194 857 K C -0.195 176.171 176.600 -0.390 0.000 1.038 857 K CA 0.457 56.621 56.287 -0.204 0.000 1.023 857 K CB 0.179 32.454 32.500 -0.375 0.000 0.840 857 K HN 0.828 nan 8.250 nan 0.000 0.519 858 H N -0.076 119.096 119.070 0.169 0.000 2.865 858 H HA 0.299 5.486 4.556 1.051 0.000 0.372 858 H C -2.621 172.794 175.328 0.144 0.000 1.173 858 H CA -2.734 53.389 56.048 0.125 0.000 1.147 858 H CB 0.978 30.799 29.762 0.099 0.000 1.805 858 H HN -0.208 nan 8.280 nan 0.000 0.553 859 P HA 0.023 nan 4.420 nan 0.000 0.264 859 P C 0.147 177.562 177.300 0.191 0.000 1.183 859 P CA 0.312 63.505 63.100 0.155 0.000 0.763 859 P CB 0.505 32.271 31.700 0.111 0.000 0.807 860 M N 1.835 121.523 119.600 0.147 0.000 3.690 860 M HA 0.060 5.181 4.480 1.067 0.000 0.209 860 M C 0.490 176.878 176.300 0.146 0.000 1.403 860 M CA 0.206 55.612 55.300 0.176 0.000 1.621 860 M CB -0.489 32.133 32.600 0.037 0.000 1.056 860 M HN 0.297 nan 8.290 nan 0.000 0.593 861 D N 0.600 121.089 120.400 0.148 0.000 2.348 861 D HA 0.059 5.339 4.640 1.067 0.000 0.253 861 D C 0.598 176.975 176.300 0.128 0.000 1.161 861 D CA 0.110 54.176 54.000 0.111 0.000 0.876 861 D CB 1.427 42.276 40.800 0.081 0.000 1.160 861 D HN 0.323 nan 8.370 nan 0.000 0.459 862 T N 3.718 118.352 114.554 0.133 0.000 2.652 862 T HA -0.173 4.817 4.350 1.067 0.000 0.267 862 T C 1.482 176.260 174.700 0.130 0.000 1.039 862 T CA 0.999 63.211 62.100 0.186 0.000 1.153 862 T CB 0.066 69.036 68.868 0.170 0.000 0.863 862 T HN 0.494 nan 8.240 nan 0.000 0.428 863 E N 0.754 121.005 120.200 0.085 0.000 2.106 863 E HA -0.029 4.961 4.350 1.067 0.000 0.192 863 E C 2.335 178.951 176.600 0.027 0.000 0.984 863 E CA 0.579 57.011 56.400 0.054 0.000 0.806 863 E CB -0.354 29.369 29.700 0.038 0.000 0.750 863 E HN 0.393 nan 8.360 nan 0.000 0.458 864 I N 1.246 121.834 120.570 0.029 0.000 2.226 864 I HA -0.191 4.619 4.170 1.067 0.000 0.245 864 I C 2.111 178.237 176.117 0.014 0.000 1.100 864 I CA 1.215 62.520 61.300 0.008 0.000 1.374 864 I CB -1.422 36.586 38.000 0.013 0.000 1.057 864 I HN 0.074 nan 8.210 nan 0.000 0.413 865 T N 1.051 115.626 114.554 0.036 0.000 2.708 865 T HA -0.169 4.821 4.350 1.067 0.000 0.266 865 T C 1.958 176.543 174.700 -0.192 0.000 1.037 865 T CA 1.239 63.335 62.100 -0.006 0.000 1.146 865 T CB -0.107 68.637 68.868 -0.207 0.000 0.865 865 T HN 0.319 nan 8.240 nan 0.000 0.435 866 K N 1.184 121.468 120.400 -0.194 0.000 2.032 866 K HA -0.032 4.928 4.320 1.067 0.000 0.209 866 K C 2.687 179.254 176.600 -0.054 0.000 1.048 866 K CA 1.330 57.547 56.287 -0.117 0.000 0.927 866 K CB -0.343 32.175 32.500 0.030 0.000 0.712 866 K HN 0.293 nan 8.250 nan 0.000 0.441 867 A N 1.738 124.538 122.820 -0.033 0.000 1.933 867 A HA -0.192 4.768 4.320 1.067 0.000 0.218 867 A C 1.933 179.496 177.584 -0.036 0.000 1.175 867 A CA 1.516 53.536 52.037 -0.028 0.000 0.628 867 A CB -0.273 18.708 19.000 -0.032 0.000 0.814 867 A HN 0.200 nan 8.150 nan 0.000 0.444 868 K N -0.522 119.848 120.400 -0.049 0.000 2.057 868 K HA -0.017 4.943 4.320 1.067 0.000 0.206 868 K C 1.762 178.364 176.600 0.004 0.000 1.050 868 K CA 1.452 57.692 56.287 -0.079 0.000 0.935 868 K CB -0.313 32.052 32.500 -0.225 0.000 0.715 868 K HN 0.539 nan 8.250 nan 0.000 0.439 869 I N 0.826 121.413 120.570 0.028 0.000 2.226 869 I HA -0.279 4.531 4.170 1.067 0.000 0.245 869 I C 2.139 178.293 176.117 0.061 0.000 1.100 869 I CA 1.237 62.567 61.300 0.049 0.000 1.374 869 I CB -0.210 37.770 38.000 -0.034 0.000 1.057 869 I HN 0.116 nan 8.210 nan 0.000 0.413 870 I N 0.639 121.218 120.570 0.016 0.000 2.252 870 I HA -0.196 4.614 4.170 1.067 0.000 0.245 870 I C 2.596 178.724 176.117 0.018 0.000 1.102 870 I CA 1.583 62.886 61.300 0.005 0.000 1.385 870 I CB -0.723 37.275 38.000 -0.003 0.000 1.064 870 I HN 0.251 nan 8.210 nan 0.000 0.414 871 G N 0.109 108.927 108.800 0.029 0.000 2.443 871 G HA2 -0.271 4.329 3.960 1.067 0.000 0.219 871 G HA3 -0.271 4.329 3.960 1.067 0.000 0.219 871 G C 1.564 176.509 174.900 0.076 0.000 1.131 871 G CA 0.121 45.238 45.100 0.029 0.000 0.775 871 G HN 0.280 nan 8.290 nan 0.000 0.547 872 F N 1.638 121.559 119.950 -0.048 0.000 2.171 872 F HA 0.153 5.302 4.527 1.037 0.000 0.300 872 F C 2.168 177.995 175.800 0.046 0.000 1.090 872 F CA 1.881 59.878 58.000 -0.005 0.000 1.293 872 F CB 0.205 39.215 39.000 0.016 0.000 1.013 872 F HN 0.285 nan 8.300 nan 0.000 0.486 873 G N -1.078 107.707 108.800 -0.024 0.000 2.551 873 G HA2 -0.138 4.462 3.960 1.067 0.000 0.186 873 G HA3 -0.138 4.462 3.960 1.067 0.000 0.186 873 G C 0.428 175.032 174.900 -0.493 0.000 1.002 873 G CA 0.137 45.147 45.100 -0.151 0.000 0.723 873 G HN 0.706 nan 8.290 nan 0.000 0.481 874 S N 0.599 115.840 115.700 -0.766 0.000 2.624 874 S HA 0.782 5.892 4.470 1.067 0.000 0.263 874 S C 0.804 175.234 174.600 -0.283 0.000 1.287 874 S CA 0.675 58.408 58.200 -0.778 0.000 0.990 874 S CB 1.567 64.363 63.200 -0.675 0.000 0.950 874 S HN 1.865 nan 8.310 nan 0.000 0.561 875 A N 0.483 123.195 122.820 -0.181 0.000 2.386 875 A HA 0.522 5.482 4.320 1.067 0.000 0.248 875 A C -0.315 177.232 177.584 -0.061 0.000 1.082 875 A CA -0.559 51.431 52.037 -0.079 0.000 0.789 875 A CB -0.184 18.795 19.000 -0.035 0.000 1.025 875 A HN 1.010 nan 8.150 nan 0.000 0.490 876 L N 3.056 124.257 121.223 -0.036 0.000 2.277 876 L HA 0.477 5.457 4.340 1.067 0.000 0.284 876 L C -0.838 176.011 176.870 -0.035 0.000 1.028 876 L CA 0.014 54.844 54.840 -0.017 0.000 0.835 876 L CB 0.409 42.477 42.059 0.015 0.000 1.215 876 L HN 0.556 nan 8.230 nan 0.000 0.425 877 L N 5.134 126.305 121.223 -0.085 0.000 2.265 877 L HA 0.466 5.446 4.340 1.067 0.000 0.288 877 L C 0.306 177.088 176.870 -0.146 0.000 1.058 877 L CA -0.544 54.216 54.840 -0.134 0.000 0.809 877 L CB 0.784 42.699 42.059 -0.240 0.000 1.179 877 L HN 0.524 nan 8.230 nan 0.000 0.429 878 E N 3.232 123.371 120.200 -0.102 0.000 2.314 878 E HA 0.109 5.099 4.350 1.067 0.000 0.262 878 E C 0.276 176.807 176.600 -0.114 0.000 1.093 878 E CA -0.366 55.974 56.400 -0.099 0.000 0.908 878 E CB 0.791 30.456 29.700 -0.058 0.000 1.091 878 E HN 0.555 nan 8.360 nan 0.000 0.425 879 E N -0.867 119.271 120.200 -0.104 0.000 2.440 879 E HA -0.197 4.794 4.350 1.067 0.000 0.246 879 E C 0.375 176.925 176.600 -0.083 0.000 1.165 879 E CA 0.490 56.844 56.400 -0.077 0.000 0.726 879 E CB -2.567 27.108 29.700 -0.043 0.000 1.271 879 E HN 0.231 nan 8.360 nan 0.000 0.397 880 V N -0.415 119.400 119.914 -0.165 0.000 2.870 880 V HA 0.046 4.806 4.120 1.067 0.000 0.232 880 V C 0.978 177.023 176.094 -0.081 0.000 1.161 880 V CA 0.934 63.095 62.300 -0.232 0.000 1.204 880 V CB 0.050 31.502 31.823 -0.618 0.000 1.003 880 V HN 0.275 nan 8.190 nan 0.000 0.499 881 D N 1.481 121.771 120.400 -0.184 0.000 2.383 881 D HA 0.096 5.376 4.640 1.067 0.000 0.252 881 D C -1.624 174.641 176.300 -0.058 0.000 1.166 881 D CA -1.641 52.308 54.000 -0.086 0.000 0.879 881 D CB 1.902 42.598 40.800 -0.174 0.000 1.164 881 D HN 0.100 nan 8.370 nan 0.000 0.462 882 P HA -0.104 nan 4.420 nan 0.000 0.220 882 P C 0.305 177.565 177.300 -0.067 0.000 1.148 882 P CA 0.489 63.568 63.100 -0.036 0.000 0.803 882 P CB 0.126 31.807 31.700 -0.032 0.000 0.782 883 N N 0.919 119.568 118.700 -0.085 0.000 2.401 883 N HA 0.052 5.432 4.740 1.067 0.000 0.255 883 N C -1.493 173.926 175.510 -0.153 0.000 1.110 883 N CA -2.075 50.911 53.050 -0.107 0.000 0.949 883 N CB 0.740 39.165 38.487 -0.104 0.000 1.110 883 N HN -0.006 nan 8.380 nan 0.000 0.490 884 P HA -0.020 nan 4.420 nan 0.000 0.230 884 P C 0.484 177.623 177.300 -0.268 0.000 1.158 884 P CA 0.510 63.501 63.100 -0.182 0.000 0.769 884 P CB 0.277 31.902 31.700 -0.126 0.000 0.807 885 A N -1.000 121.662 122.820 -0.263 0.000 2.169 885 A HA 0.039 4.999 4.320 1.067 0.000 0.212 885 A C 1.100 178.356 177.584 -0.547 0.000 1.153 885 A CA 0.262 52.099 52.037 -0.333 0.000 0.756 885 A CB -0.596 18.288 19.000 -0.194 0.000 0.813 885 A HN 0.174 nan 8.150 nan 0.000 0.471 886 N N -0.821 117.597 118.700 -0.471 0.000 2.463 886 N HA 0.570 5.950 4.740 1.067 0.000 0.270 886 N C -1.052 174.035 175.510 -0.705 0.000 1.205 886 N CA 0.009 52.785 53.050 -0.455 0.000 0.974 886 N CB 0.433 38.785 38.487 -0.224 0.000 1.197 886 N HN 0.157 nan 8.380 nan 0.000 0.504 887 F N -0.500 119.384 119.950 -0.110 0.000 2.508 887 F HA 0.562 5.734 4.527 1.075 0.000 0.325 887 F C 0.059 175.760 175.800 -0.163 0.000 1.090 887 F CA -0.883 57.041 58.000 -0.126 0.000 0.945 887 F CB 1.483 40.418 39.000 -0.108 0.000 1.156 887 F HN -0.080 nan 8.300 nan 0.000 0.463 888 V N 1.313 121.199 119.914 -0.045 0.000 2.709 888 V HA 0.891 5.651 4.120 1.067 0.000 0.308 888 V C -0.165 175.848 176.094 -0.134 0.000 1.062 888 V CA -0.723 61.449 62.300 -0.213 0.000 0.901 888 V CB 1.848 33.328 31.823 -0.571 0.000 1.003 888 V HN 0.955 nan 8.190 nan 0.000 0.425 889 G N 2.042 110.822 108.800 -0.034 0.000 2.574 889 G HA2 0.902 5.502 3.960 1.067 0.000 0.299 889 G HA3 0.902 5.502 3.960 1.067 0.000 0.299 889 G C -1.227 173.767 174.900 0.156 0.000 1.298 889 G CA -0.301 44.815 45.100 0.026 0.000 0.952 889 G HN 1.237 nan 8.290 nan 0.000 0.477 890 A N -0.534 122.341 122.820 0.092 0.000 2.547 890 A HA 1.010 5.970 4.320 1.067 0.000 0.297 890 A C -0.124 177.479 177.584 0.032 0.000 1.056 890 A CA 0.053 52.191 52.037 0.168 0.000 0.688 890 A CB 1.825 20.987 19.000 0.270 0.000 1.282 890 A HN 2.254 nan 8.150 nan 0.000 0.400 891 G N -0.207 108.665 108.800 0.119 0.000 2.506 891 G HA2 0.563 5.163 3.960 1.067 0.000 0.292 891 G HA3 0.563 5.163 3.960 1.067 0.000 0.292 891 G C -1.790 173.304 174.900 0.324 0.000 1.425 891 G CA -0.554 44.635 45.100 0.150 0.000 0.788 891 G HN 0.803 nan 8.290 nan 0.000 0.490 892 I N 1.079 121.796 120.570 0.244 0.000 2.406 892 I HA 0.357 5.167 4.170 1.067 0.000 0.290 892 I C -0.314 175.683 176.117 -0.200 0.000 0.999 892 I CA -0.893 60.397 61.300 -0.017 0.000 1.124 892 I CB 1.874 39.762 38.000 -0.186 0.000 1.289 892 I HN 0.173 nan 8.210 nan 0.000 0.441 893 I N 5.830 126.223 120.570 -0.296 0.000 2.352 893 I HA 0.169 4.979 4.170 1.067 0.000 0.290 893 I C 0.122 176.087 176.117 -0.254 0.000 1.036 893 I CA -0.192 60.884 61.300 -0.374 0.000 1.336 893 I CB 0.233 37.989 38.000 -0.407 0.000 1.407 893 I HN 0.425 nan 8.210 nan 0.000 0.497 894 H N 4.587 123.677 119.070 0.034 0.000 2.488 894 H HA 0.439 5.635 4.556 1.067 0.000 0.322 894 H C 0.332 175.644 175.328 -0.027 0.000 1.078 894 H CA -0.218 55.854 56.048 0.039 0.000 1.260 894 H CB 1.643 31.464 29.762 0.098 0.000 1.425 894 H HN 0.596 nan 8.280 nan 0.000 0.471 895 T N -1.032 113.570 114.554 0.080 0.000 2.901 895 T HA 0.223 5.214 4.350 1.067 0.000 0.293 895 T C 1.220 175.911 174.700 -0.014 0.000 1.084 895 T CA -1.079 60.998 62.100 -0.038 0.000 1.008 895 T CB 2.677 71.512 68.868 -0.054 0.000 1.170 895 T HN 0.530 nan 8.240 nan 0.000 0.509 896 K N 0.166 120.536 120.400 -0.051 0.000 2.063 896 K HA -0.149 4.811 4.320 1.067 0.000 0.208 896 K C 1.920 178.511 176.600 -0.014 0.000 1.048 896 K CA 2.332 58.599 56.287 -0.033 0.000 0.928 896 K CB -0.737 31.735 32.500 -0.047 0.000 0.713 896 K HN 0.831 nan 8.250 nan 0.000 0.442 897 T N -2.493 112.051 114.554 -0.015 0.000 3.051 897 T HA 0.025 5.016 4.350 1.067 0.000 0.255 897 T C 0.755 175.456 174.700 0.003 0.000 1.085 897 T CA 0.471 62.567 62.100 -0.007 0.000 1.109 897 T CB -0.012 68.848 68.868 -0.012 0.000 0.921 897 T HN 0.320 nan 8.240 nan 0.000 0.488 898 T N 0.116 114.676 114.554 0.009 0.000 2.982 898 T HA 0.556 5.546 4.350 1.067 0.000 0.321 898 T C -1.937 172.782 174.700 0.031 0.000 1.229 898 T CA -1.082 61.026 62.100 0.014 0.000 1.044 898 T CB 2.237 71.104 68.868 -0.001 0.000 1.184 898 T HN 0.002 nan 8.240 nan 0.000 0.477 899 Q N 2.280 122.106 119.800 0.043 0.000 2.333 899 Q HA 0.556 5.536 4.340 1.067 0.000 0.265 899 Q C -0.892 175.101 176.000 -0.011 0.000 0.989 899 Q CA -0.575 55.258 55.803 0.049 0.000 0.842 899 Q CB 1.740 30.554 28.738 0.127 0.000 1.262 899 Q HN 0.750 nan 8.270 nan 0.000 0.451 900 I N 1.167 121.701 120.570 -0.060 0.000 2.330 900 I HA 0.357 5.168 4.170 1.067 0.000 0.289 900 I C 0.853 176.943 176.117 -0.044 0.000 1.001 900 I CA -0.368 60.899 61.300 -0.054 0.000 1.193 900 I CB 1.763 39.720 38.000 -0.073 0.000 1.345 900 I HN 0.557 nan 8.210 nan 0.000 0.461 901 G N 5.224 114.017 108.800 -0.011 0.000 2.380 901 G HA2 0.443 5.043 3.960 1.067 0.000 0.262 901 G HA3 0.443 5.043 3.960 1.067 0.000 0.262 901 G C -0.750 174.180 174.900 0.050 0.000 1.243 901 G CA -0.093 45.021 45.100 0.024 0.000 0.865 901 G HN 0.675 nan 8.290 nan 0.000 0.513 902 C N 2.411 121.789 119.300 0.130 0.000 2.482 902 C HA 0.666 5.766 4.460 1.067 0.000 0.317 902 C C -0.088 175.045 174.990 0.238 0.000 1.197 902 C CA -0.731 58.403 59.018 0.193 0.000 1.432 902 C CB 0.572 28.512 27.740 0.333 0.000 2.062 902 C HN 0.638 nan 8.230 nan 0.000 0.471 903 L N 3.971 125.339 121.223 0.240 0.000 2.381 903 L HA 0.876 5.857 4.340 1.067 0.000 0.268 903 L C -0.751 176.415 176.870 0.492 0.000 0.997 903 L CA -0.623 54.449 54.840 0.388 0.000 0.818 903 L CB 1.561 43.817 42.059 0.328 0.000 1.310 903 L HN 0.619 nan 8.230 nan 0.000 0.416 904 L N 0.816 122.350 121.223 0.517 0.000 2.424 904 L HA 0.823 5.803 4.340 1.067 0.000 0.258 904 L C -0.801 176.254 176.870 0.308 0.000 0.995 904 L CA -0.720 54.368 54.840 0.414 0.000 0.821 904 L CB 2.083 44.310 42.059 0.279 0.000 1.383 904 L HN 0.634 nan 8.230 nan 0.000 0.410 905 R N 2.110 122.765 120.500 0.258 0.000 2.538 905 R HA 0.785 5.766 4.340 1.067 0.000 0.292 905 R C -2.139 174.227 176.300 0.110 0.000 1.008 905 R CA -0.691 55.469 56.100 0.099 0.000 0.896 905 R CB 1.803 32.114 30.300 0.018 0.000 1.187 905 R HN 0.834 nan 8.270 nan 0.000 0.440 906 L N 3.537 124.812 121.223 0.088 0.000 2.319 906 L HA 0.456 5.437 4.340 1.067 0.000 0.281 906 L C -1.159 175.789 176.870 0.130 0.000 1.005 906 L CA -0.023 54.870 54.840 0.088 0.000 0.828 906 L CB 1.766 43.814 42.059 -0.019 0.000 1.227 906 L HN 0.709 nan 8.230 nan 0.000 0.415 907 E N 6.855 127.113 120.200 0.097 0.000 2.101 907 E HA 0.371 5.361 4.350 1.067 0.000 0.260 907 E C -2.406 174.208 176.600 0.025 0.000 0.897 907 E CA -1.875 54.549 56.400 0.041 0.000 0.744 907 E CB 0.945 30.648 29.700 0.004 0.000 1.140 907 E HN 0.438 nan 8.360 nan 0.000 0.419 908 P HA 0.042 nan 4.420 nan 0.000 0.275 908 P C -0.648 176.510 177.300 -0.237 0.000 1.227 908 P CA -0.408 62.557 63.100 -0.224 0.000 0.781 908 P CB 0.548 32.177 31.700 -0.119 0.000 0.906 909 N N 3.092 121.589 118.700 -0.339 0.000 2.696 909 N HA 0.113 5.493 4.740 1.067 0.000 0.246 909 N C 0.480 175.852 175.510 -0.230 0.000 1.057 909 N CA -0.271 52.647 53.050 -0.222 0.000 0.867 909 N CB 0.080 38.459 38.487 -0.180 0.000 1.141 909 N HN 0.033 nan 8.380 nan 0.000 0.517 910 L N 2.950 124.065 121.223 -0.179 0.000 2.046 910 L HA -0.173 4.807 4.340 1.067 0.000 0.208 910 L C 2.433 179.236 176.870 -0.110 0.000 1.077 910 L CA 1.875 56.628 54.840 -0.145 0.000 0.747 910 L CB -0.880 41.122 42.059 -0.096 0.000 0.896 910 L HN 0.692 nan 8.230 nan 0.000 0.432 911 Q N -0.963 118.782 119.800 -0.092 0.000 2.172 911 Q HA -0.023 4.957 4.340 1.067 0.000 0.200 911 Q C 1.866 177.824 176.000 -0.070 0.000 0.964 911 Q CA 1.710 57.472 55.803 -0.068 0.000 0.855 911 Q CB -0.652 28.053 28.738 -0.054 0.000 0.918 911 Q HN 0.292 nan 8.270 nan 0.000 0.444 912 A N -0.313 122.453 122.820 -0.089 0.000 2.218 912 A HA 0.039 5.000 4.320 1.067 0.000 0.209 912 A C 0.283 177.807 177.584 -0.100 0.000 1.168 912 A CA 0.231 52.218 52.037 -0.083 0.000 0.804 912 A CB 0.010 18.960 19.000 -0.084 0.000 0.834 912 A HN 0.315 nan 8.150 nan 0.000 0.482 913 Q N -1.365 118.355 119.800 -0.134 0.000 2.451 913 Q HA -0.181 4.799 4.340 1.067 0.000 0.305 913 Q C -0.445 175.438 176.000 -0.194 0.000 1.345 913 Q CA 1.296 57.008 55.803 -0.152 0.000 0.854 913 Q CB -1.796 26.898 28.738 -0.073 0.000 1.162 913 Q HN 0.789 nan 8.270 nan 0.000 0.440 914 M N -0.743 118.672 119.600 -0.307 0.000 2.631 914 M HA 0.578 5.698 4.480 1.067 0.000 0.288 914 M C -0.794 175.160 176.300 -0.578 0.000 1.260 914 M CA -0.685 54.417 55.300 -0.331 0.000 0.842 914 M CB 2.188 34.673 32.600 -0.192 0.000 1.743 914 M HN 0.069 nan 8.290 nan 0.000 0.461 915 Y N -0.402 119.550 120.300 -0.581 0.000 2.536 915 Y HA 0.594 5.789 4.550 1.076 0.000 0.347 915 Y C -0.475 175.150 175.900 -0.459 0.000 1.000 915 Y CA -0.840 56.901 58.100 -0.599 0.000 1.051 915 Y CB 2.024 39.905 38.460 -0.965 0.000 1.259 915 Y HN 0.509 nan 8.280 nan 0.000 0.468 916 R N 2.734 123.209 120.500 -0.041 0.000 2.337 916 R HA 0.568 5.549 4.340 1.067 0.000 0.319 916 R C -2.047 174.328 176.300 0.124 0.000 0.954 916 R CA -0.757 55.371 56.100 0.048 0.000 0.840 916 R CB 0.674 31.002 30.300 0.047 0.000 1.164 916 R HN 0.647 nan 8.270 nan 0.000 0.472 917 L N 3.488 124.843 121.223 0.219 0.000 2.307 917 L HA 0.547 5.527 4.340 1.067 0.000 0.284 917 L C -1.162 175.834 176.870 0.211 0.000 1.023 917 L CA 0.212 55.185 54.840 0.223 0.000 0.810 917 L CB 2.238 44.478 42.059 0.301 0.000 1.231 917 L HN 0.595 nan 8.230 nan 0.000 0.423 918 T N 6.187 120.879 114.554 0.230 0.000 2.840 918 T HA 0.514 5.504 4.350 1.067 0.000 0.287 918 T C -0.820 174.056 174.700 0.294 0.000 0.991 918 T CA -0.472 61.789 62.100 0.269 0.000 0.964 918 T CB 1.131 70.234 68.868 0.392 0.000 0.954 918 T HN 0.317 nan 8.240 nan 0.000 0.438 919 L N 3.754 125.093 121.223 0.194 0.000 2.307 919 L HA 0.564 5.544 4.340 1.067 0.000 0.284 919 L C 0.247 177.140 176.870 0.039 0.000 1.023 919 L CA -0.382 54.557 54.840 0.164 0.000 0.810 919 L CB 1.464 43.601 42.059 0.130 0.000 1.231 919 L HN 0.554 nan 8.230 nan 0.000 0.423 920 R N 1.961 122.447 120.500 -0.023 0.000 2.451 920 R HA 0.530 5.510 4.340 1.067 0.000 0.307 920 R C -0.314 175.933 176.300 -0.088 0.000 0.965 920 R CA -0.399 55.579 56.100 -0.204 0.000 0.865 920 R CB 2.271 32.198 30.300 -0.621 0.000 1.174 920 R HN 0.763 nan 8.270 nan 0.000 0.455 921 T N -2.196 112.318 114.554 -0.067 0.000 2.838 921 T HA 0.201 5.191 4.350 1.067 0.000 0.292 921 T C 0.862 175.532 174.700 -0.051 0.000 1.113 921 T CA -0.673 61.410 62.100 -0.030 0.000 1.008 921 T CB 1.657 70.525 68.868 0.001 0.000 1.259 921 T HN 0.362 nan 8.240 nan 0.000 0.520 922 S N -0.639 115.039 115.700 -0.037 0.000 2.671 922 S HA 0.252 5.363 4.470 1.067 0.000 0.220 922 S C 0.351 174.930 174.600 -0.035 0.000 0.951 922 S CA -0.311 57.866 58.200 -0.039 0.000 0.932 922 S CB -0.643 62.540 63.200 -0.029 0.000 0.777 922 S HN 0.794 nan 8.310 nan 0.000 0.508 923 K N 1.237 121.616 120.400 -0.036 0.000 2.581 923 K HA 0.182 5.142 4.320 1.067 0.000 0.249 923 K C -0.342 176.239 176.600 -0.033 0.000 0.966 923 K CA -0.326 55.941 56.287 -0.033 0.000 0.811 923 K CB 1.343 33.823 32.500 -0.034 0.000 1.223 923 K HN 0.022 nan 8.250 nan 0.000 0.438 924 D N 2.179 122.561 120.400 -0.029 0.000 2.116 924 D HA -0.252 5.028 4.640 1.067 0.000 0.193 924 D C 1.286 177.573 176.300 -0.023 0.000 0.998 924 D CA 2.543 56.528 54.000 -0.025 0.000 0.836 924 D CB -0.770 40.017 40.800 -0.022 0.000 0.951 924 D HN 0.690 nan 8.370 nan 0.000 0.449 925 T N -1.574 112.965 114.554 -0.025 0.000 2.915 925 T HA -0.054 4.936 4.350 1.067 0.000 0.269 925 T C 2.181 176.857 174.700 -0.040 0.000 1.071 925 T CA 1.116 63.200 62.100 -0.027 0.000 1.132 925 T CB -0.708 68.145 68.868 -0.024 0.000 0.878 925 T HN 0.114 nan 8.240 nan 0.000 0.479 926 V N 1.618 121.504 119.914 -0.047 0.000 2.407 926 V HA -0.113 4.647 4.120 1.067 0.000 0.245 926 V C 3.015 179.093 176.094 -0.027 0.000 1.041 926 V CA 1.763 64.026 62.300 -0.063 0.000 1.040 926 V CB -0.868 30.908 31.823 -0.079 0.000 0.671 926 V HN 0.495 nan 8.190 nan 0.000 0.455 927 S N -0.159 115.535 115.700 -0.010 0.000 2.365 927 S HA -0.334 4.776 4.470 1.067 0.000 0.225 927 S C 2.000 176.614 174.600 0.024 0.000 1.039 927 S CA 2.084 60.294 58.200 0.017 0.000 1.033 927 S CB -0.369 62.831 63.200 0.000 0.000 0.887 927 S HN 0.603 nan 8.310 nan 0.000 0.447 928 Q N 1.609 121.412 119.800 0.004 0.000 2.020 928 Q HA -0.085 4.895 4.340 1.067 0.000 0.202 928 Q C 2.162 178.165 176.000 0.005 0.000 0.982 928 Q CA 1.720 57.526 55.803 0.005 0.000 0.838 928 Q CB -0.335 28.400 28.738 -0.005 0.000 0.899 928 Q HN 0.307 nan 8.270 nan 0.000 0.423 929 R N -0.191 120.301 120.500 -0.013 0.000 2.075 929 R HA 0.001 4.982 4.340 1.067 0.000 0.232 929 R C 2.146 178.465 176.300 0.032 0.000 1.126 929 R CA 1.515 57.602 56.100 -0.021 0.000 0.963 929 R CB -0.694 29.553 30.300 -0.087 0.000 0.858 929 R HN 0.439 nan 8.270 nan 0.000 0.435 930 L N -0.727 120.535 121.223 0.066 0.000 2.046 930 L HA -0.208 4.772 4.340 1.067 0.000 0.208 930 L C 2.680 179.655 176.870 0.174 0.000 1.077 930 L CA 1.365 56.338 54.840 0.221 0.000 0.747 930 L CB -0.667 41.552 42.059 0.266 0.000 0.896 930 L HN 0.370 nan 8.230 nan 0.000 0.432 931 C N 0.555 119.910 119.300 0.091 0.000 2.429 931 C HA -0.154 4.946 4.460 1.067 0.000 0.277 931 C C 2.649 177.628 174.990 -0.018 0.000 1.262 931 C CA 1.075 60.118 59.018 0.042 0.000 1.733 931 C CB -0.599 27.170 27.740 0.048 0.000 2.010 931 C HN 0.512 nan 8.230 nan 0.000 0.483 932 E N 0.161 120.357 120.200 -0.007 0.000 2.038 932 E HA -0.214 4.777 4.350 1.067 0.000 0.195 932 E C 2.118 178.696 176.600 -0.036 0.000 1.000 932 E CA 1.510 57.889 56.400 -0.036 0.000 0.803 932 E CB -0.275 29.418 29.700 -0.011 0.000 0.750 932 E HN 0.643 nan 8.360 nan 0.000 0.448 933 L N 0.346 121.594 121.223 0.042 0.000 2.017 933 L HA -0.204 4.776 4.340 1.067 0.000 0.208 933 L C 2.536 179.387 176.870 -0.032 0.000 1.073 933 L CA 0.631 55.533 54.840 0.103 0.000 0.745 933 L CB -0.266 41.976 42.059 0.304 0.000 0.894 933 L HN 0.179 nan 8.230 nan 0.000 0.432 934 L N -1.086 120.023 121.223 -0.190 0.000 2.156 934 L HA -0.107 4.873 4.340 1.067 0.000 0.208 934 L C 2.528 179.268 176.870 -0.216 0.000 1.095 934 L CA 1.453 56.025 54.840 -0.448 0.000 0.770 934 L CB -0.343 41.286 42.059 -0.716 0.000 0.914 934 L HN 0.077 nan 8.230 nan 0.000 0.439 935 S N -0.450 115.090 115.700 -0.266 0.000 2.382 935 S HA -0.136 4.974 4.470 1.067 0.000 0.228 935 S C 1.695 175.999 174.600 -0.493 0.000 1.027 935 S CA 1.070 58.898 58.200 -0.619 0.000 0.991 935 S CB -0.268 62.456 63.200 -0.794 0.000 0.823 935 S HN 0.469 nan 8.310 nan 0.000 0.469 936 E N 0.996 121.033 120.200 -0.272 0.000 2.409 936 E HA -0.030 4.960 4.350 1.067 0.000 0.198 936 E C 1.680 178.215 176.600 -0.108 0.000 1.024 936 E CA 0.501 56.810 56.400 -0.152 0.000 0.861 936 E CB -0.104 29.560 29.700 -0.060 0.000 0.788 936 E HN 0.490 nan 8.360 nan 0.000 0.521 937 Q N -0.999 118.661 119.800 -0.234 0.000 2.424 937 Q HA 0.114 5.094 4.340 1.067 0.000 0.204 937 Q C 0.430 176.157 176.000 -0.455 0.000 0.933 937 Q CA 0.314 55.874 55.803 -0.405 0.000 0.929 937 Q CB 0.273 28.573 28.738 -0.730 0.000 1.037 937 Q HN 0.199 nan 8.270 nan 0.000 0.511 938 F N 0.000 120.001 119.950 0.085 0.000 2.286 938 F HA 0.000 5.181 4.527 1.090 0.000 0.279 938 F CA 0.000 58.087 58.000 0.144 0.000 1.383 938 F CB 0.000 38.824 39.000 -0.293 0.000 1.145 938 F HN 0.000 nan 8.300 nan 0.000 0.574