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 1b9k_1_A DATA FIRST_RESID 702 DATA SEQUENCE EDNFARFVCK NNGVLFENQL LQIGLKSEFR QNLGRMFIFY GNKTSTQFLN DATA SEQUENCE FTPTLICADD LQTNLNLQTK PVDPTVDGGA QVQQVINIEC ISDFTEAPVL DATA SEQUENCE NIQFRYGGTF QNVSVKLPIT LNKFFQPTEM ASQDFFQRWK QLSNPQQEVQ DATA SEQUENCE NIFKAKHPMD TEITKAKIIG FGSALLEEVD PNPANFVGAG IIHTKTTQIG DATA SEQUENCE 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 702 E HA 0.000 nan 4.350 nan 0.000 0.291 702 E C 0.000 176.815 176.600 0.359 0.000 1.382 702 E CA 0.000 56.546 56.400 0.244 0.000 0.976 702 E CB 0.000 29.785 29.700 0.142 0.000 0.812 703 D N -1.691 118.885 120.400 0.295 0.000 2.654 703 D HA 0.555 5.206 4.640 0.017 0.000 0.255 703 D C -0.011 176.451 176.300 0.271 0.000 1.101 703 D CA -0.497 53.703 54.000 0.334 0.000 1.116 703 D CB 1.191 42.174 40.800 0.306 0.000 1.348 703 D HN 0.246 nan 8.370 nan 0.000 0.609 704 N N -0.875 118.005 118.700 0.300 0.000 2.327 704 N HA 0.161 4.911 4.740 0.017 0.000 0.231 704 N C 0.107 175.865 175.510 0.414 0.000 1.130 704 N CA -0.384 52.860 53.050 0.324 0.000 0.845 704 N CB -0.424 38.278 38.487 0.358 0.000 1.073 704 N HN 0.374 nan 8.380 nan 0.000 0.496 705 F N 1.885 121.965 119.950 0.216 0.000 2.063 705 F HA -0.384 4.147 4.527 0.007 0.000 0.297 705 F C 2.059 178.000 175.800 0.235 0.000 1.099 705 F CA 1.998 60.114 58.000 0.194 0.000 1.220 705 F CB -0.172 38.893 39.000 0.107 0.000 0.972 705 F HN 0.209 nan 8.300 nan 0.000 0.487 706 A N -0.380 122.638 122.820 0.329 0.000 2.067 706 A HA -0.113 4.218 4.320 0.017 0.000 0.219 706 A C 2.136 179.751 177.584 0.051 0.000 1.158 706 A CA 1.476 53.623 52.037 0.184 0.000 0.661 706 A CB -0.699 18.421 19.000 0.199 0.000 0.801 706 A HN 0.344 nan 8.150 nan 0.000 0.452 707 R N -1.732 118.810 120.500 0.069 0.000 2.276 707 R HA 0.096 4.446 4.340 0.017 0.000 0.203 707 R C 0.729 176.880 176.300 -0.249 0.000 1.017 707 R CA 0.850 56.891 56.100 -0.098 0.000 1.010 707 R CB -1.129 29.084 30.300 -0.145 0.000 0.900 707 R HN 0.691 nan 8.270 nan 0.000 0.469 708 F N -0.627 119.234 119.950 -0.148 0.000 2.645 708 F HA 0.286 4.822 4.527 0.013 0.000 0.300 708 F C 1.775 177.451 175.800 -0.207 0.000 1.115 708 F CA -0.472 57.428 58.000 -0.165 0.000 1.355 708 F CB 0.221 39.113 39.000 -0.180 0.000 1.026 708 F HN -0.154 nan 8.300 nan 0.000 0.536 709 V N -1.524 118.350 119.914 -0.066 0.000 2.407 709 V HA -0.241 3.889 4.120 0.017 0.000 0.245 709 V C 1.752 177.844 176.094 -0.003 0.000 1.041 709 V CA 1.600 63.873 62.300 -0.046 0.000 1.040 709 V CB -0.228 31.609 31.823 0.023 0.000 0.671 709 V HN 0.453 nan 8.190 nan 0.000 0.455 710 C N 0.191 119.483 119.300 -0.013 0.000 2.791 710 C HA 0.287 4.757 4.460 0.017 0.000 0.270 710 C C 0.972 175.933 174.990 -0.049 0.000 1.257 710 C CA -0.511 58.505 59.018 -0.003 0.000 1.699 710 C CB -1.571 26.154 27.740 -0.025 0.000 1.904 710 C HN 0.652 nan 8.230 nan 0.000 0.603 711 K N -0.534 119.818 120.400 -0.080 0.000 2.480 711 K HA 0.482 4.812 4.320 0.017 0.000 0.258 711 K C -0.397 176.215 176.600 0.020 0.000 0.990 711 K CA -0.610 55.627 56.287 -0.084 0.000 0.857 711 K CB 0.863 33.244 32.500 -0.199 0.000 1.384 711 K HN -0.278 nan 8.250 nan 0.000 0.446 712 N N -0.235 118.520 118.700 0.092 0.000 2.257 712 N HA 0.102 4.852 4.740 0.017 0.000 0.200 712 N C -0.885 174.831 175.510 0.343 0.000 1.163 712 N CA -0.004 53.205 53.050 0.264 0.000 0.891 712 N CB 0.224 38.852 38.487 0.235 0.000 1.067 712 N HN 0.487 nan 8.380 nan 0.000 0.497 713 N N 0.282 119.101 118.700 0.199 0.000 2.314 713 N HA 0.677 5.428 4.740 0.017 0.000 0.304 713 N C 0.370 175.999 175.510 0.198 0.000 1.073 713 N CA -0.108 53.076 53.050 0.224 0.000 0.822 713 N CB 2.467 41.011 38.487 0.095 0.000 1.280 713 N HN 0.168 nan 8.380 nan 0.000 0.489 714 G N -0.923 108.067 108.800 0.316 0.000 2.362 714 G HA2 0.035 4.006 3.960 0.017 0.000 0.288 714 G HA3 0.035 4.006 3.960 0.017 0.000 0.288 714 G C -1.758 173.376 174.900 0.390 0.000 1.305 714 G CA -0.808 44.434 45.100 0.237 0.000 0.910 714 G HN 0.298 nan 8.290 nan 0.000 0.518 715 V N 1.341 121.435 119.914 0.300 0.000 2.408 715 V HA 0.305 4.435 4.120 0.017 0.000 0.267 715 V C 1.530 177.855 176.094 0.384 0.000 1.047 715 V CA 0.149 62.610 62.300 0.267 0.000 0.937 715 V CB 1.066 32.974 31.823 0.143 0.000 0.999 715 V HN 0.781 nan 8.190 nan 0.000 0.472 716 L N 5.800 127.182 121.223 0.265 0.000 2.162 716 L HA 0.409 4.759 4.340 0.017 0.000 0.205 716 L C 0.158 177.208 176.870 0.299 0.000 1.086 716 L CA 1.504 56.450 54.840 0.177 0.000 0.778 716 L CB 0.098 42.135 42.059 -0.037 0.000 0.928 716 L HN 0.589 nan 8.230 nan 0.000 0.446 717 F N -0.677 119.335 119.950 0.104 0.000 2.665 717 F HA 0.486 5.022 4.527 0.016 0.000 0.308 717 F C -1.214 174.645 175.800 0.098 0.000 1.112 717 F CA -0.737 57.324 58.000 0.100 0.000 0.972 717 F CB 1.087 40.142 39.000 0.093 0.000 1.295 717 F HN -0.062 nan 8.300 nan 0.000 0.440 718 E N 4.360 124.064 120.200 -0.827 0.000 2.291 718 E HA 0.321 4.681 4.350 0.017 0.000 0.276 718 E C -1.706 174.473 176.600 -0.703 0.000 0.896 718 E CA -0.682 55.408 56.400 -0.516 0.000 0.774 718 E CB 1.341 30.930 29.700 -0.186 0.000 1.227 718 E HN 0.764 nan 8.360 nan 0.000 0.413 719 N N 2.054 120.508 118.700 -0.409 0.000 3.124 719 N HA 0.136 4.886 4.740 0.017 0.000 0.350 719 N C 0.251 175.727 175.510 -0.058 0.000 1.411 719 N CA -0.373 52.553 53.050 -0.207 0.000 0.729 719 N CB 0.236 38.723 38.487 -0.001 0.000 1.379 719 N HN 0.458 nan 8.380 nan 0.000 0.599 720 Q N -0.793 119.004 119.800 -0.005 0.000 2.365 720 Q HA 0.350 4.700 4.340 0.017 0.000 0.203 720 Q C 0.718 176.729 176.000 0.019 0.000 0.929 720 Q CA 0.358 56.164 55.803 0.005 0.000 0.948 720 Q CB 0.006 28.752 28.738 0.013 0.000 1.043 720 Q HN 0.486 nan 8.270 nan 0.000 0.505 721 L N -0.823 120.428 121.223 0.047 0.000 2.685 721 L HA 0.286 4.637 4.340 0.017 0.000 0.235 721 L C -0.099 176.896 176.870 0.209 0.000 1.070 721 L CA -0.013 54.872 54.840 0.074 0.000 0.888 721 L CB 0.670 42.735 42.059 0.010 0.000 1.203 721 L HN 0.105 nan 8.230 nan 0.000 0.499 722 L N -0.049 121.293 121.223 0.199 0.000 2.445 722 L HA 0.466 4.816 4.340 0.017 0.000 0.262 722 L C -1.104 175.899 176.870 0.222 0.000 0.974 722 L CA -0.084 54.909 54.840 0.255 0.000 0.822 722 L CB 2.063 44.293 42.059 0.285 0.000 1.339 722 L HN -0.060 nan 8.230 nan 0.000 0.409 723 Q N 4.153 124.079 119.800 0.210 0.000 2.333 723 Q HA 0.625 4.976 4.340 0.017 0.000 0.267 723 Q C -1.710 174.440 176.000 0.250 0.000 1.012 723 Q CA -0.648 55.262 55.803 0.179 0.000 0.824 723 Q CB 1.774 30.572 28.738 0.100 0.000 1.290 723 Q HN 0.751 nan 8.270 nan 0.000 0.449 724 I N 3.055 123.792 120.570 0.279 0.000 2.382 724 I HA 0.476 4.657 4.170 0.017 0.000 0.286 724 I C 0.239 176.452 176.117 0.159 0.000 1.002 724 I CA -0.747 60.686 61.300 0.222 0.000 1.135 724 I CB 1.757 39.922 38.000 0.276 0.000 1.288 724 I HN 0.642 nan 8.210 nan 0.000 0.448 725 G N 6.692 115.577 108.800 0.142 0.000 2.489 725 G HA2 0.858 4.828 3.960 0.017 0.000 0.327 725 G HA3 0.858 4.828 3.960 0.017 0.000 0.327 725 G C -1.033 174.005 174.900 0.229 0.000 1.189 725 G CA -0.565 44.656 45.100 0.201 0.000 0.962 725 G HN 0.426 nan 8.290 nan 0.000 0.486 726 L N -0.029 121.347 121.223 0.255 0.000 2.409 726 L HA 0.605 4.955 4.340 0.017 0.000 0.262 726 L C -0.557 176.500 176.870 0.312 0.000 0.992 726 L CA -0.865 54.096 54.840 0.200 0.000 0.817 726 L CB 2.818 44.883 42.059 0.010 0.000 1.350 726 L HN 0.390 nan 8.230 nan 0.000 0.411 727 K N 1.427 122.013 120.400 0.309 0.000 2.565 727 K HA 0.627 4.957 4.320 0.017 0.000 0.249 727 K C -1.446 175.289 176.600 0.224 0.000 0.958 727 K CA -0.336 56.111 56.287 0.267 0.000 0.806 727 K CB 2.439 35.091 32.500 0.254 0.000 1.194 727 K HN 0.502 nan 8.250 nan 0.000 0.434 728 S N 1.638 117.432 115.700 0.157 0.000 2.599 728 S HA 0.444 4.925 4.470 0.017 0.000 0.287 728 S C -1.601 172.977 174.600 -0.036 0.000 1.105 728 S CA -0.941 57.272 58.200 0.021 0.000 0.899 728 S CB 1.894 65.124 63.200 0.050 0.000 1.100 728 S HN 0.676 nan 8.310 nan 0.000 0.482 729 E N 1.010 121.037 120.200 -0.290 0.000 2.321 729 E HA 0.617 4.978 4.350 0.017 0.000 0.278 729 E C -1.825 174.517 176.600 -0.430 0.000 0.902 729 E CA -0.685 55.617 56.400 -0.163 0.000 0.758 729 E CB 1.092 30.782 29.700 -0.017 0.000 1.213 729 E HN 0.369 nan 8.360 nan 0.000 0.426 730 F N 1.334 121.296 119.950 0.020 0.000 2.563 730 F HA 0.658 5.200 4.527 0.025 0.000 0.316 730 F C 0.065 175.903 175.800 0.064 0.000 1.076 730 F CA -0.867 57.143 58.000 0.016 0.000 0.921 730 F CB 2.555 41.484 39.000 -0.118 0.000 1.209 730 F HN 0.510 nan 8.300 nan 0.000 0.462 731 R N 2.442 123.114 120.500 0.286 0.000 2.536 731 R HA 0.414 4.764 4.340 0.017 0.000 0.269 731 R C -0.429 176.001 176.300 0.217 0.000 1.113 731 R CA -0.284 55.941 56.100 0.208 0.000 0.948 731 R CB 1.452 31.826 30.300 0.124 0.000 1.237 731 R HN 0.778 nan 8.270 nan 0.000 0.441 732 Q N 1.733 121.649 119.800 0.192 0.000 1.675 732 Q HA -0.333 4.018 4.340 0.017 0.000 0.365 732 Q C -0.488 175.673 176.000 0.267 0.000 0.856 732 Q CA 2.604 58.465 55.803 0.097 0.000 0.832 732 Q CB -0.922 27.791 28.738 -0.042 0.000 3.604 732 Q HN 0.894 nan 8.270 nan 0.000 0.678 733 N N 1.145 119.951 118.700 0.175 0.000 2.279 733 N HA 0.223 4.973 4.740 0.017 0.000 0.226 733 N C -0.212 175.389 175.510 0.152 0.000 1.126 733 N CA 0.258 53.385 53.050 0.128 0.000 0.846 733 N CB 0.012 38.470 38.487 -0.049 0.000 1.050 733 N HN 0.349 nan 8.380 nan 0.000 0.502 734 L N -0.897 120.546 121.223 0.368 0.000 2.303 734 L HA 0.859 5.209 4.340 0.017 0.000 0.266 734 L C 0.358 177.500 176.870 0.454 0.000 1.011 734 L CA -1.156 53.883 54.840 0.332 0.000 0.818 734 L CB 2.092 44.237 42.059 0.143 0.000 1.326 734 L HN 0.091 nan 8.230 nan 0.000 0.435 735 G N 0.293 109.230 108.800 0.228 0.000 2.684 735 G HA2 0.662 4.633 3.960 0.017 0.000 0.290 735 G HA3 0.662 4.633 3.960 0.017 0.000 0.290 735 G C -2.103 172.659 174.900 -0.229 0.000 1.425 735 G CA -0.633 44.365 45.100 -0.170 0.000 0.822 735 G HN 0.518 nan 8.290 nan 0.000 0.482 736 R N 0.180 120.448 120.500 -0.387 0.000 2.515 736 R HA 0.614 4.965 4.340 0.017 0.000 0.291 736 R C -1.158 174.960 176.300 -0.302 0.000 1.046 736 R CA -0.723 55.203 56.100 -0.291 0.000 0.914 736 R CB 1.647 31.822 30.300 -0.209 0.000 1.191 736 R HN 0.612 nan 8.270 nan 0.000 0.435 737 M N 5.468 124.896 119.600 -0.287 0.000 2.181 737 M HA 0.436 4.926 4.480 0.017 0.000 0.323 737 M C -1.739 174.411 176.300 -0.250 0.000 1.004 737 M CA -0.577 54.618 55.300 -0.175 0.000 0.941 737 M CB 0.975 33.498 32.600 -0.128 0.000 1.579 737 M HN 0.524 nan 8.290 nan 0.000 0.427 738 F N 5.888 125.717 119.950 -0.202 0.000 2.410 738 F HA 0.490 5.027 4.527 0.016 0.000 0.349 738 F C -0.170 175.297 175.800 -0.556 0.000 1.117 738 F CA -0.368 57.399 58.000 -0.388 0.000 1.104 738 F CB 0.838 39.627 39.000 -0.351 0.000 1.122 738 F HN 0.419 nan 8.300 nan 0.000 0.483 739 I N 4.515 124.760 120.570 -0.542 0.000 2.354 739 I HA 0.330 4.510 4.170 0.017 0.000 0.292 739 I C -1.060 174.503 176.117 -0.922 0.000 0.989 739 I CA -0.617 60.325 61.300 -0.598 0.000 1.188 739 I CB 1.116 38.818 38.000 -0.498 0.000 1.342 739 I HN 0.334 nan 8.210 nan 0.000 0.457 740 F N 5.547 125.287 119.950 -0.351 0.000 2.426 740 F HA 0.423 4.960 4.527 0.016 0.000 0.348 740 F C -0.582 175.031 175.800 -0.311 0.000 1.124 740 F CA -0.707 57.142 58.000 -0.252 0.000 1.008 740 F CB 0.924 39.871 39.000 -0.088 0.000 1.139 740 F HN 0.246 nan 8.300 nan 0.000 0.452 741 Y N 1.653 122.062 120.300 0.181 0.000 2.434 741 Y HA 0.569 5.129 4.550 0.017 0.000 0.341 741 Y C 0.602 176.524 175.900 0.036 0.000 0.965 741 Y CA -1.382 56.786 58.100 0.113 0.000 1.205 741 Y CB 1.366 39.863 38.460 0.061 0.000 1.121 741 Y HN 0.685 nan 8.280 nan 0.000 0.507 742 G N 2.665 111.579 108.800 0.190 0.000 2.372 742 G HA2 0.196 4.167 3.960 0.017 0.000 0.323 742 G HA3 0.196 4.167 3.960 0.017 0.000 0.323 742 G C -0.816 174.123 174.900 0.064 0.000 1.152 742 G CA -0.769 44.378 45.100 0.080 0.000 0.906 742 G HN 0.478 nan 8.290 nan 0.000 0.460 743 N N 1.522 120.169 118.700 -0.087 0.000 2.420 743 N HA 0.142 4.892 4.740 0.017 0.000 0.249 743 N C 0.786 176.219 175.510 -0.129 0.000 1.033 743 N CA -0.351 52.553 53.050 -0.244 0.000 0.944 743 N CB 1.264 39.296 38.487 -0.759 0.000 1.113 743 N HN 0.451 nan 8.380 nan 0.000 0.502 744 K N 0.799 121.188 120.400 -0.018 0.000 2.444 744 K HA 0.040 4.371 4.320 0.017 0.000 0.193 744 K C 0.758 177.352 176.600 -0.011 0.000 1.024 744 K CA 0.179 56.462 56.287 -0.008 0.000 1.077 744 K CB 0.191 32.706 32.500 0.025 0.000 0.833 744 K HN 0.656 nan 8.250 nan 0.000 0.517 745 T N -2.598 111.937 114.554 -0.032 0.000 2.889 745 T HA 0.162 4.523 4.350 0.017 0.000 0.278 745 T C 0.995 175.705 174.700 0.016 0.000 0.995 745 T CA -0.666 61.457 62.100 0.038 0.000 0.966 745 T CB 1.541 70.501 68.868 0.153 0.000 1.237 745 T HN -0.023 nan 8.240 nan 0.000 0.591 746 S N -0.740 115.007 115.700 0.077 0.000 2.572 746 S HA 0.308 4.788 4.470 0.017 0.000 0.228 746 S C 0.534 175.157 174.600 0.038 0.000 0.963 746 S CA -0.147 58.074 58.200 0.035 0.000 0.939 746 S CB -0.954 62.270 63.200 0.039 0.000 0.804 746 S HN 1.170 nan 8.310 nan 0.000 0.480 747 T N -1.191 113.414 114.554 0.085 0.000 2.900 747 T HA 0.503 4.863 4.350 0.017 0.000 0.295 747 T C -0.870 173.854 174.700 0.040 0.000 1.044 747 T CA -0.739 61.410 62.100 0.081 0.000 0.995 747 T CB 1.757 70.679 68.868 0.089 0.000 1.072 747 T HN 0.254 nan 8.240 nan 0.000 0.473 748 Q N 1.274 121.081 119.800 0.012 0.000 2.352 748 Q HA 0.367 4.718 4.340 0.017 0.000 0.260 748 Q C -1.173 174.929 176.000 0.170 0.000 0.976 748 Q CA -0.544 55.241 55.803 -0.030 0.000 0.881 748 Q CB 0.343 29.082 28.738 0.001 0.000 1.235 748 Q HN 0.596 nan 8.270 nan 0.000 0.419 749 F N 3.147 123.180 119.950 0.139 0.000 2.385 749 F HA 0.403 4.941 4.527 0.017 0.000 0.336 749 F C 0.104 176.026 175.800 0.203 0.000 1.100 749 F CA -0.720 57.422 58.000 0.237 0.000 1.116 749 F CB 0.502 39.568 39.000 0.109 0.000 1.166 749 F HN 0.398 nan 8.300 nan 0.000 0.511 750 L N 1.686 123.175 121.223 0.443 0.000 2.319 750 L HA 0.420 4.770 4.340 0.017 0.000 0.267 750 L C 0.006 177.057 176.870 0.301 0.000 1.011 750 L CA -1.244 53.773 54.840 0.295 0.000 0.818 750 L CB 1.411 43.593 42.059 0.206 0.000 1.316 750 L HN 0.605 nan 8.230 nan 0.000 0.432 751 N N 0.248 119.080 118.700 0.220 0.000 2.727 751 N HA -0.289 4.462 4.740 0.017 0.000 0.249 751 N C -0.662 174.968 175.510 0.201 0.000 1.048 751 N CA 0.443 53.599 53.050 0.177 0.000 0.714 751 N CB -1.359 37.213 38.487 0.142 0.000 0.959 751 N HN 0.375 nan 8.380 nan 0.000 0.544 752 F N 1.281 121.291 119.950 0.101 0.000 2.487 752 F HA 0.171 4.708 4.527 0.017 0.000 0.364 752 F C 0.230 176.020 175.800 -0.017 0.000 1.126 752 F CA 0.243 58.274 58.000 0.050 0.000 1.135 752 F CB 0.439 39.438 39.000 -0.001 0.000 1.127 752 F HN -0.017 nan 8.300 nan 0.000 0.559 753 T N 7.880 122.200 114.554 -0.390 0.000 2.963 753 T HA 0.300 4.661 4.350 0.017 0.000 0.328 753 T C -2.820 171.653 174.700 -0.378 0.000 1.048 753 T CA -1.292 60.648 62.100 -0.267 0.000 1.033 753 T CB 1.211 70.013 68.868 -0.109 0.000 1.010 753 T HN 0.243 nan 8.240 nan 0.000 0.469 754 P HA 0.539 nan 4.420 nan 0.000 0.296 754 P C -0.822 176.403 177.300 -0.125 0.000 1.306 754 P CA -0.462 62.465 63.100 -0.287 0.000 0.818 754 P CB 1.105 32.639 31.700 -0.277 0.000 0.969 755 T N 3.755 118.252 114.554 -0.095 0.000 2.848 755 T HA 0.472 4.832 4.350 0.017 0.000 0.285 755 T C -0.200 174.475 174.700 -0.041 0.000 0.995 755 T CA -0.463 61.602 62.100 -0.059 0.000 0.970 755 T CB 0.640 69.473 68.868 -0.059 0.000 0.976 755 T HN 0.158 nan 8.240 nan 0.000 0.441 756 L N 4.055 125.261 121.223 -0.029 0.000 2.264 756 L HA 0.590 4.940 4.340 0.017 0.000 0.289 756 L C -0.475 176.378 176.870 -0.028 0.000 1.044 756 L CA -0.695 54.131 54.840 -0.023 0.000 0.807 756 L CB 0.771 42.819 42.059 -0.019 0.000 1.192 756 L HN 0.507 nan 8.230 nan 0.000 0.425 757 I N 2.621 123.174 120.570 -0.027 0.000 2.378 757 I HA 0.369 4.550 4.170 0.017 0.000 0.291 757 I C -0.642 175.460 176.117 -0.025 0.000 0.992 757 I CA -0.259 61.025 61.300 -0.028 0.000 1.154 757 I CB 1.805 39.787 38.000 -0.030 0.000 1.315 757 I HN 0.566 nan 8.210 nan 0.000 0.448 758 C N 5.222 124.506 119.300 -0.028 0.000 2.408 758 C HA 0.740 5.210 4.460 0.017 0.000 0.321 758 C C 0.838 175.814 174.990 -0.024 0.000 1.245 758 C CA -0.837 58.164 59.018 -0.028 0.000 1.523 758 C CB 1.115 28.830 27.740 -0.042 0.000 2.178 758 C HN 0.874 nan 8.230 nan 0.000 0.488 759 A N 2.333 125.143 122.820 -0.017 0.000 2.583 759 A HA 0.065 4.395 4.320 0.017 0.000 0.231 759 A C 1.071 178.646 177.584 -0.016 0.000 1.065 759 A CA 0.476 52.505 52.037 -0.013 0.000 0.760 759 A CB 0.247 19.245 19.000 -0.003 0.000 1.001 759 A HN 0.915 nan 8.150 nan 0.000 0.509 760 D N 0.399 120.790 120.400 -0.015 0.000 2.269 760 D HA -0.088 4.562 4.640 0.017 0.000 0.208 760 D C 1.321 177.612 176.300 -0.015 0.000 0.963 760 D CA 1.607 55.597 54.000 -0.017 0.000 0.864 760 D CB -0.172 40.618 40.800 -0.016 0.000 0.936 760 D HN 0.802 nan 8.370 nan 0.000 0.505 761 D N -0.030 120.366 120.400 -0.007 0.000 2.117 761 D HA -0.128 4.522 4.640 0.017 0.000 0.198 761 D C 1.958 178.258 176.300 -0.000 0.000 0.982 761 D CA 0.362 54.362 54.000 0.000 0.000 0.828 761 D CB 0.023 40.829 40.800 0.011 0.000 0.967 761 D HN -0.019 nan 8.370 nan 0.000 0.464 762 L N 0.757 121.979 121.223 -0.002 0.000 2.042 762 L HA -0.157 4.193 4.340 0.017 0.000 0.210 762 L C 2.041 178.871 176.870 -0.067 0.000 1.076 762 L CA 1.777 56.605 54.840 -0.020 0.000 0.749 762 L CB -0.843 41.206 42.059 -0.017 0.000 0.893 762 L HN 0.144 nan 8.230 nan 0.000 0.432 763 Q N -1.076 118.691 119.800 -0.055 0.000 2.181 763 Q HA -0.207 4.143 4.340 0.017 0.000 0.205 763 Q C 1.921 177.883 176.000 -0.064 0.000 0.980 763 Q CA 2.126 57.890 55.803 -0.065 0.000 0.862 763 Q CB -0.464 28.246 28.738 -0.047 0.000 0.905 763 Q HN 0.770 nan 8.270 nan 0.000 0.429 764 T N -1.619 112.908 114.554 -0.045 0.000 3.007 764 T HA -0.029 4.332 4.350 0.017 0.000 0.270 764 T C 1.302 175.973 174.700 -0.049 0.000 1.107 764 T CA 0.992 63.068 62.100 -0.039 0.000 1.118 764 T CB 0.032 68.886 68.868 -0.022 0.000 0.889 764 T HN 0.145 nan 8.240 nan 0.000 0.506 765 N N 0.120 118.781 118.700 -0.065 0.000 2.348 765 N HA 0.277 5.027 4.740 0.017 0.000 0.183 765 N C -0.489 174.911 175.510 -0.184 0.000 1.094 765 N CA 0.022 53.031 53.050 -0.069 0.000 0.885 765 N CB 0.850 39.346 38.487 0.014 0.000 1.065 765 N HN 0.343 nan 8.380 nan 0.000 0.472 766 L N 1.384 122.462 121.223 -0.242 0.000 2.482 766 L HA 0.400 4.751 4.340 0.017 0.000 0.269 766 L C -1.224 175.533 176.870 -0.189 0.000 0.967 766 L CA -0.642 54.008 54.840 -0.317 0.000 0.851 766 L CB 1.640 43.366 42.059 -0.554 0.000 1.242 766 L HN -0.144 nan 8.230 nan 0.000 0.404 767 N N 5.426 124.040 118.700 -0.144 0.000 2.426 767 N HA 0.519 5.269 4.740 0.017 0.000 0.257 767 N C -1.602 173.863 175.510 -0.075 0.000 1.002 767 N CA -0.189 52.804 53.050 -0.094 0.000 0.942 767 N CB 0.679 39.119 38.487 -0.078 0.000 1.112 767 N HN 0.625 nan 8.380 nan 0.000 0.499 768 L N 2.484 123.668 121.223 -0.065 0.000 2.322 768 L HA 0.513 4.864 4.340 0.017 0.000 0.281 768 L C -0.171 176.670 176.870 -0.048 0.000 1.014 768 L CA -0.907 53.902 54.840 -0.050 0.000 0.815 768 L CB 1.660 43.692 42.059 -0.045 0.000 1.247 768 L HN 0.335 nan 8.230 nan 0.000 0.421 769 Q N 1.901 121.670 119.800 -0.050 0.000 2.356 769 Q HA 0.614 4.964 4.340 0.017 0.000 0.270 769 Q C -0.818 175.146 176.000 -0.060 0.000 1.058 769 Q CA -0.387 55.386 55.803 -0.050 0.000 0.802 769 Q CB 3.088 31.797 28.738 -0.048 0.000 1.303 769 Q HN 0.612 nan 8.270 nan 0.000 0.444 770 T N 0.092 114.615 114.554 -0.051 0.000 2.894 770 T HA 0.462 4.823 4.350 0.017 0.000 0.309 770 T C -1.194 173.483 174.700 -0.039 0.000 1.208 770 T CA -0.407 61.660 62.100 -0.055 0.000 1.016 770 T CB 1.159 70.001 68.868 -0.044 0.000 1.192 770 T HN 0.275 nan 8.240 nan 0.000 0.491 771 K N 3.147 123.524 120.400 -0.038 0.000 2.098 771 K HA 0.664 4.995 4.320 0.017 0.000 0.258 771 K C -2.526 174.072 176.600 -0.003 0.000 0.973 771 K CA -1.548 54.727 56.287 -0.021 0.000 0.898 771 K CB 0.616 33.103 32.500 -0.022 0.000 1.057 771 K HN 0.651 nan 8.250 nan 0.000 0.447 772 P HA 0.018 nan 4.420 nan 0.000 0.264 772 P C -0.520 176.803 177.300 0.039 0.000 1.179 772 P CA -0.089 63.023 63.100 0.021 0.000 0.763 772 P CB 0.224 31.935 31.700 0.019 0.000 0.806 773 V N 2.772 122.725 119.914 0.064 0.000 2.863 773 V HA 0.145 4.275 4.120 0.017 0.000 0.307 773 V C 0.252 176.405 176.094 0.098 0.000 1.061 773 V CA -0.535 61.826 62.300 0.101 0.000 1.024 773 V CB 1.023 32.942 31.823 0.160 0.000 1.049 773 V HN 0.447 nan 8.190 nan 0.000 0.471 774 D N 4.388 124.842 120.400 0.089 0.000 2.417 774 D HA 0.149 4.799 4.640 0.017 0.000 0.250 774 D C -1.475 174.886 176.300 0.101 0.000 1.166 774 D CA -1.209 52.832 54.000 0.068 0.000 0.881 774 D CB 0.905 41.726 40.800 0.035 0.000 1.164 774 D HN 0.351 nan 8.370 nan 0.000 0.467 775 P HA -0.014 nan 4.420 nan 0.000 0.249 775 P C -0.076 177.328 177.300 0.174 0.000 1.229 775 P CA 0.303 63.509 63.100 0.176 0.000 0.788 775 P CB 0.237 32.017 31.700 0.133 0.000 1.072 776 T N -1.996 112.609 114.554 0.086 0.000 2.792 776 T HA 0.532 4.892 4.350 0.017 0.000 0.280 776 T C -0.557 174.118 174.700 -0.042 0.000 0.990 776 T CA -0.760 61.377 62.100 0.061 0.000 0.960 776 T CB 1.721 70.620 68.868 0.050 0.000 0.939 776 T HN -0.244 nan 8.240 nan 0.000 0.439 777 V N 3.473 123.326 119.914 -0.102 0.000 2.376 777 V HA 0.347 4.477 4.120 0.017 0.000 0.287 777 V C -0.290 175.632 176.094 -0.288 0.000 1.015 777 V CA -0.989 61.157 62.300 -0.258 0.000 0.834 777 V CB 1.113 32.662 31.823 -0.456 0.000 1.001 777 V HN 0.909 nan 8.190 nan 0.000 0.428 778 D N 3.052 123.332 120.400 -0.201 0.000 2.378 778 D HA 0.277 4.927 4.640 0.017 0.000 0.238 778 D C 0.823 176.966 176.300 -0.261 0.000 1.180 778 D CA 0.609 54.504 54.000 -0.175 0.000 0.895 778 D CB 1.036 41.773 40.800 -0.105 0.000 1.192 778 D HN 0.706 nan 8.370 nan 0.000 0.438 779 G N -0.805 107.870 108.800 -0.208 0.000 2.380 779 G HA2 0.383 4.354 3.960 0.017 0.000 0.242 779 G HA3 0.383 4.354 3.960 0.017 0.000 0.242 779 G C 1.047 175.858 174.900 -0.149 0.000 1.298 779 G CA 0.009 44.984 45.100 -0.208 0.000 0.878 779 G HN 0.765 nan 8.290 nan 0.000 0.542 780 G N -0.014 108.699 108.800 -0.145 0.000 2.162 780 G HA2 0.153 4.123 3.960 0.017 0.000 0.260 780 G HA3 0.153 4.123 3.960 0.017 0.000 0.260 780 G C 0.585 175.432 174.900 -0.090 0.000 0.976 780 G CA 0.868 45.911 45.100 -0.094 0.000 0.655 780 G HN 1.854 nan 8.290 nan 0.000 0.533 781 A N -1.081 121.668 122.820 -0.119 0.000 2.312 781 A HA 0.949 5.279 4.320 0.017 0.000 0.310 781 A C 0.017 177.550 177.584 -0.085 0.000 1.139 781 A CA 0.325 52.306 52.037 -0.093 0.000 0.886 781 A CB 1.354 20.291 19.000 -0.104 0.000 1.350 781 A HN 0.935 nan 8.150 nan 0.000 0.479 782 Q N -0.539 119.236 119.800 -0.042 0.000 2.359 782 Q HA 0.596 4.946 4.340 0.017 0.000 0.274 782 Q C -1.596 174.430 176.000 0.042 0.000 1.074 782 Q CA -0.761 55.051 55.803 0.014 0.000 0.810 782 Q CB 2.211 30.977 28.738 0.047 0.000 1.342 782 Q HN 1.078 nan 8.270 nan 0.000 0.427 783 V N 0.129 120.086 119.914 0.072 0.000 2.769 783 V HA 0.630 4.761 4.120 0.017 0.000 0.312 783 V C -0.970 175.229 176.094 0.176 0.000 1.061 783 V CA -0.828 61.529 62.300 0.096 0.000 0.931 783 V CB 1.655 33.489 31.823 0.019 0.000 1.010 783 V HN 0.910 nan 8.190 nan 0.000 0.433 784 Q N 2.335 122.212 119.800 0.128 0.000 2.274 784 Q HA 0.535 4.885 4.340 0.017 0.000 0.260 784 Q C -1.087 174.921 176.000 0.013 0.000 0.974 784 Q CA -0.610 55.187 55.803 -0.010 0.000 0.876 784 Q CB 2.221 30.988 28.738 0.049 0.000 1.297 784 Q HN 0.944 nan 8.270 nan 0.000 0.446 785 Q N 2.514 122.259 119.800 -0.091 0.000 2.340 785 Q HA 0.523 4.873 4.340 0.017 0.000 0.268 785 Q C -1.855 174.011 176.000 -0.223 0.000 1.031 785 Q CA -0.673 55.103 55.803 -0.044 0.000 0.804 785 Q CB 2.223 31.043 28.738 0.136 0.000 1.286 785 Q HN 0.522 nan 8.270 nan 0.000 0.448 786 V N 5.465 125.234 119.914 -0.242 0.000 2.384 786 V HA 0.403 4.534 4.120 0.017 0.000 0.287 786 V C -0.484 175.438 176.094 -0.287 0.000 1.020 786 V CA -0.692 61.349 62.300 -0.432 0.000 0.850 786 V CB 1.544 33.045 31.823 -0.536 0.000 0.987 786 V HN 0.710 nan 8.190 nan 0.000 0.436 787 I N 4.849 125.250 120.570 -0.282 0.000 2.339 787 I HA 0.408 4.588 4.170 0.017 0.000 0.290 787 I C 0.049 176.055 176.117 -0.185 0.000 0.994 787 I CA -0.498 60.696 61.300 -0.176 0.000 1.191 787 I CB 1.442 39.370 38.000 -0.120 0.000 1.343 787 I HN 0.533 nan 8.210 nan 0.000 0.458 788 N N 7.329 125.945 118.700 -0.140 0.000 2.434 788 N HA 0.495 5.245 4.740 0.017 0.000 0.272 788 N C -0.460 175.017 175.510 -0.056 0.000 1.040 788 N CA -0.289 52.695 53.050 -0.110 0.000 0.956 788 N CB 2.280 40.711 38.487 -0.094 0.000 1.108 788 N HN 0.445 nan 8.380 nan 0.000 0.481 789 I N 0.759 121.320 120.570 -0.016 0.000 2.493 789 I HA 0.276 4.457 4.170 0.017 0.000 0.298 789 I C 0.373 176.528 176.117 0.064 0.000 0.998 789 I CA -0.558 60.774 61.300 0.054 0.000 1.137 789 I CB 1.825 39.936 38.000 0.185 0.000 1.310 789 I HN 0.336 nan 8.210 nan 0.000 0.445 790 E N 5.372 125.570 120.200 -0.003 0.000 2.255 790 E HA 0.262 4.622 4.350 0.017 0.000 0.256 790 E C -1.554 174.937 176.600 -0.182 0.000 0.887 790 E CA -0.638 55.725 56.400 -0.060 0.000 0.782 790 E CB 1.746 31.411 29.700 -0.059 0.000 1.214 790 E HN 0.751 nan 8.360 nan 0.000 0.417 791 C N 7.450 126.531 119.300 -0.365 0.000 2.464 791 C HA 0.266 4.737 4.460 0.017 0.000 0.370 791 C C 1.475 176.304 174.990 -0.268 0.000 1.267 791 C CA -0.560 58.150 59.018 -0.514 0.000 1.781 791 C CB -0.989 26.076 27.740 -1.126 0.000 2.431 791 C HN 0.799 nan 8.230 nan 0.000 0.556 792 I N 3.952 124.415 120.570 -0.178 0.000 2.731 792 I HA 0.132 4.312 4.170 0.017 0.000 0.260 792 I C 1.314 177.395 176.117 -0.060 0.000 1.138 792 I CA 0.990 62.228 61.300 -0.102 0.000 1.461 792 I CB -0.914 37.036 38.000 -0.082 0.000 1.128 792 I HN 0.727 nan 8.210 nan 0.000 0.438 793 S N 0.163 115.848 115.700 -0.026 0.000 2.615 793 S HA 0.241 4.722 4.470 0.017 0.000 0.269 793 S C -1.581 173.082 174.600 0.105 0.000 1.161 793 S CA -0.868 57.343 58.200 0.018 0.000 0.817 793 S CB 1.455 64.665 63.200 0.016 0.000 1.131 793 S HN 0.348 nan 8.310 nan 0.000 0.467 794 D N 1.199 121.642 120.400 0.071 0.000 2.382 794 D HA 0.372 5.022 4.640 0.017 0.000 0.240 794 D C -0.229 176.165 176.300 0.157 0.000 1.146 794 D CA 0.185 54.221 54.000 0.059 0.000 0.897 794 D CB 0.293 41.061 40.800 -0.053 0.000 1.197 794 D HN 0.428 nan 8.370 nan 0.000 0.432 795 F N -3.076 116.867 119.950 -0.012 0.000 2.668 795 F HA 0.455 5.001 4.527 0.032 0.000 0.309 795 F C 0.121 175.936 175.800 0.025 0.000 1.117 795 F CA -0.997 57.006 58.000 0.006 0.000 0.951 795 F CB 1.569 40.576 39.000 0.012 0.000 1.323 795 F HN 0.168 nan 8.300 nan 0.000 0.451 796 T N -0.644 113.972 114.554 0.104 0.000 3.026 796 T HA 0.170 4.531 4.350 0.017 0.000 0.245 796 T C 0.234 175.024 174.700 0.150 0.000 1.004 796 T CA 0.269 62.393 62.100 0.040 0.000 1.069 796 T CB -0.049 68.836 68.868 0.028 0.000 1.005 796 T HN 0.632 nan 8.240 nan 0.000 0.472 797 E N 1.154 121.479 120.200 0.207 0.000 2.408 797 E HA 0.524 4.884 4.350 0.017 0.000 0.259 797 E C -0.475 176.269 176.600 0.241 0.000 1.110 797 E CA -0.425 56.071 56.400 0.159 0.000 0.929 797 E CB 0.695 30.459 29.700 0.106 0.000 0.971 797 E HN 0.352 nan 8.360 nan 0.000 0.438 798 A N 2.492 125.397 122.820 0.142 0.000 2.356 798 A HA 0.600 4.930 4.320 0.017 0.000 0.323 798 A C -2.433 175.203 177.584 0.085 0.000 1.119 798 A CA -1.597 50.551 52.037 0.185 0.000 0.790 798 A CB 0.777 19.913 19.000 0.227 0.000 1.273 798 A HN 0.354 nan 8.150 nan 0.000 0.452 799 P HA 0.399 nan 4.420 nan 0.000 0.272 799 P C -0.820 176.496 177.300 0.026 0.000 1.230 799 P CA -0.230 62.889 63.100 0.032 0.000 0.788 799 P CB 0.732 32.446 31.700 0.022 0.000 0.949 800 V N 2.357 122.270 119.914 -0.002 0.000 2.448 800 V HA 0.254 4.384 4.120 0.017 0.000 0.295 800 V C -0.058 176.022 176.094 -0.022 0.000 1.025 800 V CA -0.766 61.524 62.300 -0.018 0.000 0.859 800 V CB 1.529 33.331 31.823 -0.034 0.000 0.988 800 V HN 0.384 nan 8.190 nan 0.000 0.431 801 L N 5.760 126.968 121.223 -0.025 0.000 2.264 801 L HA 0.508 4.858 4.340 0.017 0.000 0.289 801 L C -0.027 176.801 176.870 -0.069 0.000 1.044 801 L CA 0.444 55.267 54.840 -0.027 0.000 0.807 801 L CB 0.870 42.931 42.059 0.004 0.000 1.192 801 L HN 0.748 nan 8.230 nan 0.000 0.425 802 N N 5.477 124.129 118.700 -0.079 0.000 2.392 802 N HA 0.376 5.127 4.740 0.017 0.000 0.283 802 N C -1.490 173.924 175.510 -0.161 0.000 1.003 802 N CA -0.468 52.514 53.050 -0.113 0.000 0.892 802 N CB 1.288 39.724 38.487 -0.086 0.000 1.193 802 N HN 0.528 nan 8.380 nan 0.000 0.487 803 I N 2.450 122.897 120.570 -0.205 0.000 2.362 803 I HA 0.301 4.481 4.170 0.017 0.000 0.289 803 I C -0.034 175.911 176.117 -0.286 0.000 0.994 803 I CA -0.332 60.782 61.300 -0.310 0.000 1.158 803 I CB 1.705 39.527 38.000 -0.297 0.000 1.315 803 I HN 0.364 nan 8.210 nan 0.000 0.451 804 Q N 6.374 125.986 119.800 -0.314 0.000 2.365 804 Q HA 0.823 5.174 4.340 0.017 0.000 0.269 804 Q C -1.335 174.553 176.000 -0.186 0.000 1.061 804 Q CA -0.778 54.843 55.803 -0.303 0.000 0.816 804 Q CB 2.985 31.650 28.738 -0.120 0.000 1.325 804 Q HN 0.591 nan 8.270 nan 0.000 0.446 805 F N -2.014 117.710 119.950 -0.378 0.000 2.770 805 F HA 0.590 5.127 4.527 0.017 0.000 0.313 805 F C -1.628 174.109 175.800 -0.105 0.000 1.154 805 F CA -1.306 56.580 58.000 -0.190 0.000 0.923 805 F CB 1.204 40.127 39.000 -0.129 0.000 1.301 805 F HN 0.257 nan 8.300 nan 0.000 0.449 806 R N 1.212 121.838 120.500 0.209 0.000 2.393 806 R HA 0.569 4.919 4.340 0.017 0.000 0.310 806 R C -2.136 174.393 176.300 0.382 0.000 0.968 806 R CA -0.983 55.218 56.100 0.167 0.000 0.867 806 R CB 1.916 32.328 30.300 0.188 0.000 1.124 806 R HN 0.798 nan 8.270 nan 0.000 0.450 807 Y N 0.506 120.895 120.300 0.149 0.000 2.361 807 Y HA 0.341 4.902 4.550 0.018 0.000 0.328 807 Y C 0.473 176.472 175.900 0.165 0.000 1.044 807 Y CA -0.329 57.941 58.100 0.283 0.000 1.085 807 Y CB 1.861 40.528 38.460 0.345 0.000 1.194 807 Y HN 0.866 nan 8.280 nan 0.000 0.438 808 G N 3.431 111.930 108.800 -0.501 0.000 2.305 808 G HA2 0.028 3.998 3.960 0.017 0.000 0.287 808 G HA3 0.028 3.998 3.960 0.017 0.000 0.287 808 G C 1.094 175.905 174.900 -0.150 0.000 1.036 808 G CA 1.051 45.889 45.100 -0.436 0.000 0.887 808 G HN 2.244 nan 8.290 nan 0.000 0.505 809 G N -2.281 106.487 108.800 -0.054 0.000 2.179 809 G HA2 0.087 4.057 3.960 0.017 0.000 0.260 809 G HA3 0.087 4.057 3.960 0.017 0.000 0.260 809 G C 0.791 175.707 174.900 0.027 0.000 0.977 809 G CA 1.563 46.662 45.100 -0.002 0.000 0.641 809 G HN 2.635 nan 8.290 nan 0.000 0.533 810 T N -2.046 112.530 114.554 0.038 0.000 2.932 810 T HA 0.677 5.037 4.350 0.017 0.000 0.289 810 T C -0.272 174.463 174.700 0.059 0.000 1.039 810 T CA -0.813 61.324 62.100 0.061 0.000 1.024 810 T CB 2.318 71.221 68.868 0.059 0.000 1.090 810 T HN 1.058 nan 8.240 nan 0.000 0.496 811 F N 2.581 122.477 119.950 -0.090 0.000 2.445 811 F HA 0.455 4.992 4.527 0.017 0.000 0.359 811 F C -0.024 175.623 175.800 -0.255 0.000 1.101 811 F CA -0.584 57.319 58.000 -0.161 0.000 1.177 811 F CB 0.655 39.583 39.000 -0.119 0.000 1.110 811 F HN 0.465 nan 8.300 nan 0.000 0.522 812 Q N 4.805 123.919 119.800 -1.144 0.000 2.337 812 Q HA 0.294 4.645 4.340 0.017 0.000 0.266 812 Q C -1.314 173.866 176.000 -1.365 0.000 1.023 812 Q CA -0.809 54.279 55.803 -1.193 0.000 0.829 812 Q CB 1.964 29.707 28.738 -1.659 0.000 1.306 812 Q HN 0.730 nan 8.270 nan 0.000 0.449 813 N N 1.084 119.270 118.700 -0.856 0.000 2.430 813 N HA 0.486 5.237 4.740 0.017 0.000 0.290 813 N C -1.835 173.498 175.510 -0.295 0.000 1.063 813 N CA -0.268 52.433 53.050 -0.582 0.000 0.883 813 N CB 1.547 39.803 38.487 -0.384 0.000 1.465 813 N HN 0.224 nan 8.380 nan 0.000 0.493 814 V N 1.663 121.429 119.914 -0.246 0.000 2.823 814 V HA 0.693 4.824 4.120 0.017 0.000 0.312 814 V C -0.516 175.438 176.094 -0.233 0.000 1.072 814 V CA -0.624 61.536 62.300 -0.234 0.000 0.937 814 V CB 2.011 33.657 31.823 -0.296 0.000 1.013 814 V HN 0.755 nan 8.190 nan 0.000 0.430 815 S N 2.240 117.803 115.700 -0.229 0.000 2.538 815 S HA 0.843 5.324 4.470 0.017 0.000 0.288 815 S C -0.790 173.688 174.600 -0.203 0.000 1.108 815 S CA -0.671 57.419 58.200 -0.182 0.000 0.971 815 S CB 1.933 65.069 63.200 -0.108 0.000 1.041 815 S HN 1.024 nan 8.310 nan 0.000 0.483 816 V N 0.195 120.007 119.914 -0.169 0.000 3.012 816 V HA 0.631 4.762 4.120 0.017 0.000 0.307 816 V C -1.131 174.945 176.094 -0.030 0.000 1.166 816 V CA -1.185 61.047 62.300 -0.113 0.000 0.974 816 V CB 1.710 33.439 31.823 -0.157 0.000 1.040 816 V HN 0.726 nan 8.190 nan 0.000 0.428 817 K N 3.352 123.763 120.400 0.017 0.000 2.322 817 K HA 0.492 4.823 4.320 0.017 0.000 0.283 817 K C -0.697 176.025 176.600 0.203 0.000 1.042 817 K CA -0.350 55.965 56.287 0.047 0.000 0.958 817 K CB 1.393 33.813 32.500 -0.133 0.000 0.984 817 K HN 0.626 nan 8.250 nan 0.000 0.473 818 L N 5.616 126.943 121.223 0.173 0.000 2.331 818 L HA 0.166 4.517 4.340 0.017 0.000 0.278 818 L C -1.749 175.283 176.870 0.271 0.000 1.106 818 L CA -1.905 53.024 54.840 0.148 0.000 0.824 818 L CB 1.036 43.144 42.059 0.083 0.000 1.142 818 L HN 0.369 nan 8.230 nan 0.000 0.443 819 P HA 0.188 nan 4.420 nan 0.000 0.225 819 P C -0.515 176.793 177.300 0.014 0.000 1.813 819 P CA 0.180 63.191 63.100 -0.148 0.000 1.013 819 P CB -0.362 31.110 31.700 -0.380 0.000 1.961 820 I N 2.263 122.940 120.570 0.179 0.000 2.359 820 I HA 0.241 4.422 4.170 0.017 0.000 0.284 820 I C 0.649 176.980 176.117 0.356 0.000 1.018 820 I CA -0.231 61.215 61.300 0.244 0.000 1.173 820 I CB 1.449 39.621 38.000 0.288 0.000 1.326 820 I HN 0.099 nan 8.210 nan 0.000 0.462 821 T N 1.899 116.538 114.554 0.142 0.000 2.924 821 T HA 0.335 4.696 4.350 0.017 0.000 0.291 821 T C 0.655 175.268 174.700 -0.145 0.000 1.045 821 T CA -0.818 61.317 62.100 0.057 0.000 1.015 821 T CB 2.293 71.138 68.868 -0.038 0.000 1.103 821 T HN 0.320 nan 8.240 nan 0.000 0.496 822 L N 1.792 122.747 121.223 -0.446 0.000 2.129 822 L HA -0.124 4.227 4.340 0.017 0.000 0.212 822 L C 2.385 179.045 176.870 -0.349 0.000 1.087 822 L CA 2.155 56.733 54.840 -0.437 0.000 0.757 822 L CB -0.930 40.790 42.059 -0.565 0.000 0.896 822 L HN 0.893 nan 8.230 nan 0.000 0.434 823 N N -1.351 117.053 118.700 -0.493 0.000 2.453 823 N HA -0.198 4.552 4.740 0.017 0.000 0.183 823 N C 1.295 176.475 175.510 -0.550 0.000 1.041 823 N CA 0.717 53.365 53.050 -0.670 0.000 0.900 823 N CB -0.344 37.453 38.487 -1.149 0.000 0.961 823 N HN 0.340 nan 8.380 nan 0.000 0.443 824 K N 0.481 120.451 120.400 -0.717 0.000 2.280 824 K HA -0.050 4.281 4.320 0.017 0.000 0.202 824 K C 0.478 176.477 176.600 -1.002 0.000 1.047 824 K CA 0.556 56.152 56.287 -1.151 0.000 0.942 824 K CB -0.344 30.916 32.500 -2.067 0.000 0.739 824 K HN 0.308 nan 8.250 nan 0.000 0.457 825 F N -0.010 119.785 119.950 -0.259 0.000 2.713 825 F HA 0.196 4.731 4.527 0.013 0.000 0.294 825 F C 0.385 176.166 175.800 -0.032 0.000 1.152 825 F CA -0.837 57.126 58.000 -0.063 0.000 1.385 825 F CB -0.443 38.553 39.000 -0.007 0.000 0.981 825 F HN -0.232 nan 8.300 nan 0.000 0.514 826 F N 1.484 121.412 119.950 -0.036 0.000 2.429 826 F HA 0.239 4.770 4.527 0.008 0.000 0.348 826 F C 0.585 176.404 175.800 0.031 0.000 1.109 826 F CA -0.734 57.235 58.000 -0.052 0.000 1.232 826 F CB 0.639 39.564 39.000 -0.126 0.000 1.157 826 F HN 0.003 nan 8.300 nan 0.000 0.564 827 Q N 6.637 126.630 119.800 0.322 0.000 2.348 827 Q HA 0.392 4.742 4.340 0.017 0.000 0.265 827 Q C -2.736 173.352 176.000 0.147 0.000 0.998 827 Q CA -2.298 53.649 55.803 0.241 0.000 0.831 827 Q CB 1.703 30.634 28.738 0.321 0.000 1.251 827 Q HN 0.215 nan 8.270 nan 0.000 0.456 828 P HA 0.019 nan 4.420 nan 0.000 0.268 828 P C -1.044 176.270 177.300 0.024 0.000 1.204 828 P CA 0.217 63.302 63.100 -0.025 0.000 0.768 828 P CB 0.638 32.323 31.700 -0.026 0.000 0.842 829 T N -1.017 113.547 114.554 0.016 0.000 2.930 829 T HA 0.385 4.745 4.350 0.017 0.000 0.313 829 T C -0.311 174.413 174.700 0.039 0.000 1.019 829 T CA -0.885 61.243 62.100 0.046 0.000 1.004 829 T CB 0.698 69.608 68.868 0.069 0.000 0.987 829 T HN 0.143 nan 8.240 nan 0.000 0.456 830 E N 4.341 124.559 120.200 0.031 0.000 2.373 830 E HA 0.522 4.882 4.350 0.017 0.000 0.267 830 E C -0.115 176.508 176.600 0.038 0.000 1.032 830 E CA -0.329 56.085 56.400 0.023 0.000 0.889 830 E CB 0.448 30.157 29.700 0.016 0.000 0.984 830 E HN 0.847 nan 8.360 nan 0.000 0.425 831 M N 1.647 121.269 119.600 0.036 0.000 2.534 831 M HA 0.702 5.192 4.480 0.017 0.000 0.280 831 M C -1.120 175.201 176.300 0.035 0.000 1.217 831 M CA -1.152 54.179 55.300 0.053 0.000 0.893 831 M CB 1.483 34.138 32.600 0.093 0.000 1.730 831 M HN 0.371 nan 8.290 nan 0.000 0.483 832 A N 1.239 124.086 122.820 0.046 0.000 2.332 832 A HA 0.494 4.825 4.320 0.017 0.000 0.258 832 A C 1.037 178.660 177.584 0.064 0.000 1.087 832 A CA 0.226 52.287 52.037 0.040 0.000 0.802 832 A CB 0.919 19.948 19.000 0.049 0.000 1.042 832 A HN 1.029 nan 8.150 nan 0.000 0.489 833 S N -0.490 115.243 115.700 0.056 0.000 2.359 833 S HA -0.259 4.222 4.470 0.017 0.000 0.223 833 S C 2.015 176.762 174.600 0.246 0.000 1.039 833 S CA 2.218 60.484 58.200 0.110 0.000 1.042 833 S CB -0.448 62.830 63.200 0.129 0.000 0.915 833 S HN 0.804 nan 8.310 nan 0.000 0.439 834 Q N 0.004 119.924 119.800 0.199 0.000 2.096 834 Q HA -0.194 4.157 4.340 0.017 0.000 0.204 834 Q C 1.845 177.959 176.000 0.190 0.000 0.982 834 Q CA 1.975 57.901 55.803 0.205 0.000 0.850 834 Q CB -0.363 28.451 28.738 0.127 0.000 0.901 834 Q HN 0.558 nan 8.270 nan 0.000 0.422 835 D N -0.364 120.122 120.400 0.143 0.000 2.084 835 D HA -0.185 4.466 4.640 0.017 0.000 0.194 835 D C 1.636 178.011 176.300 0.125 0.000 0.990 835 D CA 1.103 55.173 54.000 0.117 0.000 0.826 835 D CB -0.410 40.448 40.800 0.096 0.000 0.971 835 D HN 0.302 nan 8.370 nan 0.000 0.453 836 F N 0.170 120.095 119.950 -0.042 0.000 2.065 836 F HA -0.245 4.289 4.527 0.011 0.000 0.298 836 F C 2.122 177.860 175.800 -0.104 0.000 1.112 836 F CA 1.571 59.483 58.000 -0.146 0.000 1.212 836 F CB -0.557 38.207 39.000 -0.393 0.000 0.975 836 F HN -0.088 nan 8.300 nan 0.000 0.476 837 F N 0.534 120.619 119.950 0.225 0.000 2.186 837 F HA -0.179 4.357 4.527 0.017 0.000 0.299 837 F C 2.729 178.588 175.800 0.098 0.000 1.090 837 F CA 1.436 59.522 58.000 0.144 0.000 1.307 837 F CB -1.535 37.562 39.000 0.160 0.000 1.019 837 F HN -0.127 nan 8.300 nan 0.000 0.489 838 Q N -0.179 119.762 119.800 0.236 0.000 2.096 838 Q HA -0.186 4.165 4.340 0.017 0.000 0.204 838 Q C 2.400 178.451 176.000 0.086 0.000 0.982 838 Q CA 1.792 57.681 55.803 0.143 0.000 0.850 838 Q CB -0.534 28.267 28.738 0.105 0.000 0.901 838 Q HN 0.530 nan 8.270 nan 0.000 0.422 839 R N -0.869 119.646 120.500 0.026 0.000 2.073 839 R HA -0.026 4.325 4.340 0.017 0.000 0.229 839 R C 2.278 178.560 176.300 -0.031 0.000 1.120 839 R CA 1.298 57.383 56.100 -0.026 0.000 0.967 839 R CB -0.379 29.880 30.300 -0.068 0.000 0.862 839 R HN 0.553 nan 8.270 nan 0.000 0.436 840 W N 2.583 123.703 121.300 -0.301 0.000 2.338 840 W HA -0.170 4.494 4.660 0.007 0.000 0.304 840 W C 0.648 177.127 176.519 -0.066 0.000 1.212 840 W CA 1.341 58.534 57.345 -0.253 0.000 1.264 840 W CB 0.047 29.326 29.460 -0.302 0.000 1.142 840 W HN 0.004 nan 8.180 nan 0.000 0.512 841 K N 0.533 121.056 120.400 0.204 0.000 2.505 841 K HA -0.055 4.276 4.320 0.017 0.000 0.192 841 K C 1.592 178.204 176.600 0.019 0.000 1.025 841 K CA 0.362 56.718 56.287 0.116 0.000 1.086 841 K CB -0.055 32.560 32.500 0.192 0.000 0.840 841 K HN 0.337 nan 8.250 nan 0.000 0.514 842 Q N 0.598 120.387 119.800 -0.018 0.000 2.425 842 Q HA 0.104 4.454 4.340 0.017 0.000 0.204 842 Q C 0.378 176.335 176.000 -0.071 0.000 0.933 842 Q CA -0.118 55.666 55.803 -0.033 0.000 0.939 842 Q CB 0.292 29.015 28.738 -0.025 0.000 1.044 842 Q HN 0.294 nan 8.270 nan 0.000 0.513 843 L N 0.619 121.763 121.223 -0.130 0.000 2.485 843 L HA -0.038 4.312 4.340 0.017 0.000 0.275 843 L C 0.813 177.624 176.870 -0.099 0.000 1.207 843 L CA 0.437 55.190 54.840 -0.145 0.000 0.855 843 L CB 0.749 42.662 42.059 -0.243 0.000 1.114 843 L HN 0.070 nan 8.230 nan 0.000 0.485 844 S N 1.913 117.567 115.700 -0.077 0.000 2.818 844 S HA 0.122 4.602 4.470 0.017 0.000 0.251 844 S C 0.591 175.161 174.600 -0.050 0.000 1.083 844 S CA -0.378 57.790 58.200 -0.053 0.000 0.871 844 S CB -0.223 62.955 63.200 -0.037 0.000 0.831 844 S HN 0.717 nan 8.310 nan 0.000 0.470 845 N N 3.212 121.880 118.700 -0.052 0.000 2.422 845 N HA 0.302 5.053 4.740 0.017 0.000 0.264 845 N C -2.115 173.364 175.510 -0.052 0.000 1.063 845 N CA -1.586 51.437 53.050 -0.044 0.000 0.959 845 N CB 1.712 40.176 38.487 -0.037 0.000 1.087 845 N HN 0.055 nan 8.380 nan 0.000 0.483 846 P HA -0.078 nan 4.420 nan 0.000 0.220 846 P C 0.537 177.815 177.300 -0.037 0.000 1.148 846 P CA 1.232 64.307 63.100 -0.041 0.000 0.803 846 P CB 0.364 32.048 31.700 -0.026 0.000 0.782 847 Q N -0.655 119.127 119.800 -0.030 0.000 2.488 847 Q HA -0.049 4.301 4.340 0.017 0.000 0.211 847 Q C 2.028 178.008 176.000 -0.032 0.000 0.967 847 Q CA 0.738 56.526 55.803 -0.024 0.000 0.926 847 Q CB -0.402 28.325 28.738 -0.018 0.000 0.992 847 Q HN 0.437 nan 8.270 nan 0.000 0.506 848 Q N 0.191 119.962 119.800 -0.049 0.000 2.432 848 Q HA -0.001 4.350 4.340 0.017 0.000 0.205 848 Q C -0.019 175.933 176.000 -0.080 0.000 0.945 848 Q CA 0.281 56.047 55.803 -0.061 0.000 0.924 848 Q CB 0.488 29.181 28.738 -0.075 0.000 1.016 848 Q HN 0.272 nan 8.270 nan 0.000 0.503 849 E N 0.638 120.788 120.200 -0.083 0.000 2.156 849 E HA 0.341 4.701 4.350 0.017 0.000 0.279 849 E C -1.509 175.075 176.600 -0.027 0.000 0.965 849 E CA -0.420 55.926 56.400 -0.090 0.000 0.789 849 E CB 1.303 30.930 29.700 -0.120 0.000 1.098 849 E HN -0.159 nan 8.360 nan 0.000 0.397 850 V N 4.964 124.881 119.914 0.005 0.000 2.531 850 V HA 0.284 4.414 4.120 0.017 0.000 0.301 850 V C -0.532 175.605 176.094 0.073 0.000 1.034 850 V CA -0.724 61.597 62.300 0.036 0.000 0.865 850 V CB 1.791 33.637 31.823 0.038 0.000 0.995 850 V HN 0.743 nan 8.190 nan 0.000 0.424 851 Q N 3.129 122.979 119.800 0.083 0.000 2.342 851 Q HA 0.565 4.915 4.340 0.017 0.000 0.267 851 Q C -1.010 175.068 176.000 0.129 0.000 1.038 851 Q CA -0.730 55.143 55.803 0.116 0.000 0.832 851 Q CB 2.594 31.396 28.738 0.107 0.000 1.323 851 Q HN 0.663 nan 8.270 nan 0.000 0.448 852 N N 2.236 121.045 118.700 0.182 0.000 2.397 852 N HA 0.432 5.182 4.740 0.017 0.000 0.291 852 N C -1.855 173.848 175.510 0.322 0.000 1.065 852 N CA -0.337 52.856 53.050 0.238 0.000 0.884 852 N CB 1.212 39.844 38.487 0.242 0.000 1.551 852 N HN 0.537 nan 8.380 nan 0.000 0.487 853 I N 4.241 124.960 120.570 0.248 0.000 2.382 853 I HA 0.494 4.674 4.170 0.017 0.000 0.286 853 I C -0.855 175.384 176.117 0.203 0.000 1.002 853 I CA -0.888 60.492 61.300 0.132 0.000 1.135 853 I CB 0.533 38.572 38.000 0.065 0.000 1.288 853 I HN 0.462 nan 8.210 nan 0.000 0.448 854 F N 3.910 123.922 119.950 0.102 0.000 2.643 854 F HA 0.618 5.171 4.527 0.042 0.000 0.314 854 F C -0.810 175.057 175.800 0.112 0.000 1.096 854 F CA -1.347 56.711 58.000 0.096 0.000 0.953 854 F CB 0.972 40.031 39.000 0.098 0.000 1.345 854 F HN 0.109 nan 8.300 nan 0.000 0.468 855 K N 1.571 122.121 120.400 0.250 0.000 2.326 855 K HA 0.564 4.894 4.320 0.017 0.000 0.275 855 K C -0.144 176.614 176.600 0.263 0.000 1.018 855 K CA -0.255 56.120 56.287 0.146 0.000 0.962 855 K CB 1.181 33.754 32.500 0.121 0.000 0.953 855 K HN 0.866 nan 8.250 nan 0.000 0.475 856 A N 2.914 125.832 122.820 0.163 0.000 2.450 856 A HA 0.054 4.385 4.320 0.017 0.000 0.255 856 A C 0.611 178.283 177.584 0.146 0.000 1.096 856 A CA 0.021 52.225 52.037 0.279 0.000 0.778 856 A CB 0.289 19.391 19.000 0.169 0.000 1.031 856 A HN 0.797 nan 8.150 nan 0.000 0.494 857 K N 0.792 121.236 120.400 0.073 0.000 2.262 857 K HA 0.050 4.380 4.320 0.017 0.000 0.200 857 K C -0.075 176.304 176.600 -0.368 0.000 1.049 857 K CA 0.703 56.847 56.287 -0.238 0.000 0.979 857 K CB 0.044 32.254 32.500 -0.483 0.000 0.773 857 K HN 0.823 nan 8.250 nan 0.000 0.474 858 H N 0.075 119.249 119.070 0.174 0.000 2.731 858 H HA 0.315 4.881 4.556 0.016 0.000 0.368 858 H C -2.472 172.945 175.328 0.149 0.000 1.168 858 H CA -2.785 53.343 56.048 0.133 0.000 1.181 858 H CB 0.861 30.690 29.762 0.112 0.000 1.743 858 H HN -0.171 nan 8.280 nan 0.000 0.547 859 P HA 0.045 nan 4.420 nan 0.000 0.268 859 P C 0.198 177.607 177.300 0.182 0.000 1.208 859 P CA 0.082 63.273 63.100 0.152 0.000 0.777 859 P CB 0.620 32.386 31.700 0.110 0.000 0.875 860 M N 1.465 121.145 119.600 0.132 0.000 3.706 860 M HA 0.060 4.550 4.480 0.017 0.000 0.204 860 M C -0.270 176.116 176.300 0.144 0.000 1.455 860 M CA 0.309 55.706 55.300 0.161 0.000 1.659 860 M CB -0.620 32.022 32.600 0.071 0.000 1.076 860 M HN 0.099 nan 8.290 nan 0.000 0.577 861 D N 1.070 121.553 120.400 0.139 0.000 2.374 861 D HA 0.078 4.728 4.640 0.017 0.000 0.240 861 D C 1.179 177.551 176.300 0.120 0.000 1.229 861 D CA 0.155 54.218 54.000 0.104 0.000 0.895 861 D CB 1.137 41.983 40.800 0.077 0.000 1.046 861 D HN 0.319 nan 8.370 nan 0.000 0.498 862 T N 1.870 116.511 114.554 0.145 0.000 2.699 862 T HA -0.178 4.182 4.350 0.017 0.000 0.268 862 T C 1.568 176.365 174.700 0.161 0.000 1.036 862 T CA 1.097 63.326 62.100 0.216 0.000 1.147 862 T CB 0.202 69.192 68.868 0.203 0.000 0.862 862 T HN 0.384 nan 8.240 nan 0.000 0.446 863 E N 0.634 120.893 120.200 0.099 0.000 2.150 863 E HA 0.015 4.375 4.350 0.017 0.000 0.193 863 E C 2.249 178.874 176.600 0.043 0.000 0.985 863 E CA 0.643 57.084 56.400 0.068 0.000 0.814 863 E CB -0.292 29.434 29.700 0.044 0.000 0.752 863 E HN 0.551 nan 8.360 nan 0.000 0.466 864 I N 0.921 121.513 120.570 0.036 0.000 2.252 864 I HA -0.207 3.973 4.170 0.017 0.000 0.245 864 I C 2.330 178.454 176.117 0.013 0.000 1.102 864 I CA 1.093 62.399 61.300 0.011 0.000 1.385 864 I CB -0.477 37.525 38.000 0.003 0.000 1.064 864 I HN 0.023 nan 8.210 nan 0.000 0.414 865 T N 1.051 115.617 114.554 0.020 0.000 2.652 865 T HA -0.204 4.156 4.350 0.017 0.000 0.267 865 T C 1.908 176.535 174.700 -0.123 0.000 1.039 865 T CA 1.430 63.497 62.100 -0.055 0.000 1.153 865 T CB -0.216 68.457 68.868 -0.325 0.000 0.863 865 T HN 0.289 nan 8.240 nan 0.000 0.428 866 K N 1.137 121.489 120.400 -0.080 0.000 2.020 866 K HA -0.107 4.223 4.320 0.017 0.000 0.212 866 K C 2.663 179.269 176.600 0.009 0.000 1.050 866 K CA 1.471 57.763 56.287 0.008 0.000 0.929 866 K CB -0.415 32.145 32.500 0.099 0.000 0.714 866 K HN 0.314 nan 8.250 nan 0.000 0.443 867 A N 1.761 124.586 122.820 0.008 0.000 1.972 867 A HA -0.191 4.140 4.320 0.017 0.000 0.219 867 A C 1.900 179.479 177.584 -0.009 0.000 1.169 867 A CA 1.494 53.530 52.037 -0.002 0.000 0.635 867 A CB -0.274 18.719 19.000 -0.013 0.000 0.810 867 A HN 0.230 nan 8.150 nan 0.000 0.446 868 K N -0.457 119.936 120.400 -0.012 0.000 2.057 868 K HA -0.023 4.307 4.320 0.017 0.000 0.206 868 K C 1.773 178.391 176.600 0.030 0.000 1.050 868 K CA 1.431 57.697 56.287 -0.036 0.000 0.935 868 K CB -0.359 32.075 32.500 -0.110 0.000 0.715 868 K HN 0.516 nan 8.250 nan 0.000 0.439 869 I N 1.061 121.672 120.570 0.069 0.000 2.264 869 I HA -0.297 3.883 4.170 0.017 0.000 0.248 869 I C 2.193 178.352 176.117 0.071 0.000 1.111 869 I CA 1.325 62.673 61.300 0.080 0.000 1.382 869 I CB -0.220 37.789 38.000 0.016 0.000 1.060 869 I HN 0.125 nan 8.210 nan 0.000 0.418 870 I N 0.327 120.917 120.570 0.034 0.000 2.353 870 I HA -0.153 4.028 4.170 0.017 0.000 0.248 870 I C 2.599 178.728 176.117 0.020 0.000 1.119 870 I CA 1.403 62.710 61.300 0.012 0.000 1.417 870 I CB -0.659 37.344 38.000 0.005 0.000 1.078 870 I HN 0.217 nan 8.210 nan 0.000 0.421 871 G N 0.259 109.078 108.800 0.032 0.000 2.422 871 G HA2 -0.282 3.688 3.960 0.017 0.000 0.218 871 G HA3 -0.282 3.688 3.960 0.017 0.000 0.218 871 G C 1.581 176.525 174.900 0.072 0.000 1.140 871 G CA 0.181 45.298 45.100 0.028 0.000 0.775 871 G HN 0.277 nan 8.290 nan 0.000 0.545 872 F N 1.694 121.613 119.950 -0.052 0.000 2.161 872 F HA 0.130 4.671 4.527 0.023 0.000 0.300 872 F C 2.185 177.998 175.800 0.021 0.000 1.089 872 F CA 1.879 59.868 58.000 -0.018 0.000 1.282 872 F CB 0.175 39.181 39.000 0.009 0.000 1.010 872 F HN 0.295 nan 8.300 nan 0.000 0.485 873 G N -1.258 107.520 108.800 -0.037 0.000 2.624 873 G HA2 -0.147 3.823 3.960 0.017 0.000 0.190 873 G HA3 -0.147 3.823 3.960 0.017 0.000 0.190 873 G C 0.511 175.090 174.900 -0.536 0.000 1.008 873 G CA 0.135 45.128 45.100 -0.177 0.000 0.731 873 G HN 0.709 nan 8.290 nan 0.000 0.478 874 S N 0.732 115.944 115.700 -0.813 0.000 2.641 874 S HA 0.778 5.258 4.470 0.017 0.000 0.261 874 S C 0.767 175.190 174.600 -0.296 0.000 1.257 874 S CA 0.651 58.369 58.200 -0.804 0.000 0.983 874 S CB 1.458 64.261 63.200 -0.662 0.000 0.990 874 S HN 1.869 nan 8.310 nan 0.000 0.572 875 A N 0.114 122.823 122.820 -0.185 0.000 2.371 875 A HA 0.553 4.884 4.320 0.017 0.000 0.257 875 A C -0.371 177.176 177.584 -0.062 0.000 1.089 875 A CA -0.609 51.378 52.037 -0.083 0.000 0.794 875 A CB -0.114 18.861 19.000 -0.041 0.000 1.029 875 A HN 0.976 nan 8.150 nan 0.000 0.488 876 L N 3.214 124.415 121.223 -0.037 0.000 2.264 876 L HA 0.449 4.800 4.340 0.017 0.000 0.287 876 L C -0.707 176.137 176.870 -0.043 0.000 1.039 876 L CA -0.042 54.786 54.840 -0.020 0.000 0.829 876 L CB 0.296 42.364 42.059 0.015 0.000 1.211 876 L HN 0.568 nan 8.230 nan 0.000 0.427 877 L N 4.901 126.070 121.223 -0.090 0.000 2.319 877 L HA 0.394 4.744 4.340 0.017 0.000 0.280 877 L C 0.231 177.016 176.870 -0.141 0.000 1.099 877 L CA -0.451 54.309 54.840 -0.133 0.000 0.828 877 L CB 0.615 42.530 42.059 -0.240 0.000 1.150 877 L HN 0.517 nan 8.230 nan 0.000 0.442 878 E N 2.056 122.192 120.200 -0.107 0.000 2.231 878 E HA 0.255 4.616 4.350 0.017 0.000 0.277 878 E C 0.620 177.152 176.600 -0.114 0.000 0.999 878 E CA 0.199 56.538 56.400 -0.103 0.000 0.827 878 E CB 1.397 31.059 29.700 -0.064 0.000 1.101 878 E HN 0.626 nan 8.360 nan 0.000 0.393 879 E N 1.082 121.209 120.200 -0.122 0.000 2.269 879 E HA -0.191 4.169 4.350 0.017 0.000 0.223 879 E C 0.418 176.959 176.600 -0.099 0.000 1.244 879 E CA 1.023 57.361 56.400 -0.103 0.000 0.713 879 E CB -2.507 27.152 29.700 -0.068 0.000 1.178 879 E HN 0.307 nan 8.360 nan 0.000 0.370 880 V N -0.151 119.663 119.914 -0.168 0.000 2.521 880 V HA 0.096 4.227 4.120 0.017 0.000 0.239 880 V C 1.283 177.336 176.094 -0.069 0.000 1.053 880 V CA 0.726 62.909 62.300 -0.195 0.000 1.073 880 V CB 0.468 31.990 31.823 -0.502 0.000 0.746 880 V HN 0.788 nan 8.190 nan 0.000 0.476 881 D N 1.080 121.380 120.400 -0.166 0.000 2.351 881 D HA 0.091 4.742 4.640 0.017 0.000 0.251 881 D C -1.418 174.865 176.300 -0.030 0.000 1.137 881 D CA -1.720 52.262 54.000 -0.030 0.000 0.879 881 D CB 1.913 42.632 40.800 -0.135 0.000 1.181 881 D HN 0.114 nan 8.370 nan 0.000 0.448 882 P HA -0.124 nan 4.420 nan 0.000 0.220 882 P C 0.391 177.654 177.300 -0.063 0.000 1.148 882 P CA 0.359 63.436 63.100 -0.038 0.000 0.803 882 P CB 0.200 31.869 31.700 -0.051 0.000 0.782 883 N N 1.376 120.033 118.700 -0.072 0.000 2.405 883 N HA 0.047 4.797 4.740 0.017 0.000 0.260 883 N C -1.359 174.073 175.510 -0.131 0.000 1.152 883 N CA -1.887 51.110 53.050 -0.089 0.000 0.948 883 N CB 0.805 39.243 38.487 -0.081 0.000 1.111 883 N HN 0.006 nan 8.380 nan 0.000 0.485 884 P HA -0.057 nan 4.420 nan 0.000 0.226 884 P C 0.567 177.728 177.300 -0.233 0.000 1.153 884 P CA 0.641 63.642 63.100 -0.166 0.000 0.777 884 P CB 0.241 31.868 31.700 -0.122 0.000 0.794 885 A N -1.083 121.612 122.820 -0.207 0.000 2.167 885 A HA 0.013 4.344 4.320 0.017 0.000 0.214 885 A C 1.052 178.417 177.584 -0.364 0.000 1.151 885 A CA 0.333 52.227 52.037 -0.239 0.000 0.735 885 A CB -0.697 18.223 19.000 -0.134 0.000 0.802 885 A HN 0.188 nan 8.150 nan 0.000 0.467 886 N N -0.886 117.605 118.700 -0.349 0.000 2.476 886 N HA 0.591 5.341 4.740 0.017 0.000 0.275 886 N C -1.158 174.018 175.510 -0.557 0.000 1.190 886 N CA -0.111 52.751 53.050 -0.313 0.000 0.977 886 N CB 0.543 38.934 38.487 -0.160 0.000 1.200 886 N HN 0.123 nan 8.380 nan 0.000 0.515 887 F N -0.287 119.592 119.950 -0.119 0.000 2.507 887 F HA 0.502 5.040 4.527 0.018 0.000 0.325 887 F C -0.006 175.689 175.800 -0.176 0.000 1.116 887 F CA -0.865 57.050 58.000 -0.142 0.000 0.930 887 F CB 1.415 40.330 39.000 -0.142 0.000 1.146 887 F HN -0.080 nan 8.300 nan 0.000 0.447 888 V N 1.949 121.812 119.914 -0.084 0.000 2.588 888 V HA 0.910 5.040 4.120 0.017 0.000 0.304 888 V C -0.062 175.940 176.094 -0.153 0.000 1.042 888 V CA -0.656 61.501 62.300 -0.238 0.000 0.877 888 V CB 1.828 33.270 31.823 -0.635 0.000 0.996 888 V HN 0.938 nan 8.190 nan 0.000 0.425 889 G N 2.414 111.201 108.800 -0.021 0.000 2.619 889 G HA2 0.880 4.850 3.960 0.017 0.000 0.296 889 G HA3 0.880 4.850 3.960 0.017 0.000 0.296 889 G C -1.285 173.713 174.900 0.163 0.000 1.334 889 G CA -0.285 44.835 45.100 0.033 0.000 0.934 889 G HN 1.191 nan 8.290 nan 0.000 0.476 890 A N -0.463 122.413 122.820 0.092 0.000 2.517 890 A HA 1.003 5.333 4.320 0.017 0.000 0.297 890 A C -0.079 177.518 177.584 0.022 0.000 1.050 890 A CA 0.075 52.198 52.037 0.142 0.000 0.694 890 A CB 1.816 20.943 19.000 0.212 0.000 1.277 890 A HN 2.187 nan 8.150 nan 0.000 0.400 891 G N -0.153 108.703 108.800 0.094 0.000 2.548 891 G HA2 0.601 4.571 3.960 0.017 0.000 0.301 891 G HA3 0.601 4.571 3.960 0.017 0.000 0.301 891 G C -1.750 173.331 174.900 0.301 0.000 1.349 891 G CA -0.527 44.652 45.100 0.131 0.000 0.792 891 G HN 0.805 nan 8.290 nan 0.000 0.481 892 I N 0.783 121.508 120.570 0.258 0.000 2.465 892 I HA 0.378 4.559 4.170 0.017 0.000 0.291 892 I C -0.568 175.448 176.117 -0.167 0.000 1.014 892 I CA -0.898 60.404 61.300 0.004 0.000 1.093 892 I CB 2.097 39.982 38.000 -0.192 0.000 1.267 892 I HN 0.150 nan 8.210 nan 0.000 0.431 893 I N 5.518 125.924 120.570 -0.274 0.000 2.325 893 I HA 0.232 4.413 4.170 0.017 0.000 0.291 893 I C 0.002 175.984 176.117 -0.225 0.000 1.019 893 I CA -0.293 60.799 61.300 -0.347 0.000 1.302 893 I CB 0.448 38.218 38.000 -0.383 0.000 1.401 893 I HN 0.426 nan 8.210 nan 0.000 0.485 894 H N 4.417 123.507 119.070 0.034 0.000 2.467 894 H HA 0.494 5.063 4.556 0.020 0.000 0.326 894 H C 0.293 175.604 175.328 -0.029 0.000 1.094 894 H CA -0.229 55.841 56.048 0.037 0.000 1.253 894 H CB 1.813 31.630 29.762 0.092 0.000 1.439 894 H HN 0.605 nan 8.280 nan 0.000 0.479 895 T N -1.180 113.422 114.554 0.080 0.000 2.883 895 T HA 0.228 4.588 4.350 0.017 0.000 0.296 895 T C 1.176 175.865 174.700 -0.018 0.000 1.117 895 T CA -1.068 61.011 62.100 -0.036 0.000 1.006 895 T CB 2.659 71.498 68.868 -0.049 0.000 1.191 895 T HN 0.533 nan 8.240 nan 0.000 0.508 896 K N 0.120 120.487 120.400 -0.055 0.000 2.063 896 K HA -0.149 4.181 4.320 0.017 0.000 0.208 896 K C 1.977 178.567 176.600 -0.017 0.000 1.048 896 K CA 2.366 58.631 56.287 -0.037 0.000 0.928 896 K CB -0.665 31.806 32.500 -0.049 0.000 0.713 896 K HN 0.828 nan 8.250 nan 0.000 0.442 897 T N -2.984 111.561 114.554 -0.016 0.000 3.051 897 T HA 0.091 4.452 4.350 0.017 0.000 0.255 897 T C 0.396 175.098 174.700 0.003 0.000 1.085 897 T CA 0.127 62.222 62.100 -0.008 0.000 1.109 897 T CB 0.350 69.211 68.868 -0.012 0.000 0.921 897 T HN 0.035 nan 8.240 nan 0.000 0.488 898 T N 2.114 116.674 114.554 0.010 0.000 3.047 898 T HA 0.405 4.765 4.350 0.017 0.000 0.340 898 T C -1.982 172.738 174.700 0.033 0.000 1.421 898 T CA -0.991 61.119 62.100 0.016 0.000 1.090 898 T CB 2.177 71.046 68.868 0.003 0.000 1.292 898 T HN 0.063 nan 8.240 nan 0.000 0.480 899 Q N 2.216 122.043 119.800 0.045 0.000 2.348 899 Q HA 0.556 4.907 4.340 0.017 0.000 0.265 899 Q C -0.884 175.115 176.000 -0.001 0.000 0.998 899 Q CA -0.549 55.288 55.803 0.057 0.000 0.831 899 Q CB 1.769 30.592 28.738 0.142 0.000 1.251 899 Q HN 0.589 nan 8.270 nan 0.000 0.456 900 I N 1.202 121.744 120.570 -0.047 0.000 2.312 900 I HA 0.332 4.513 4.170 0.017 0.000 0.290 900 I C 0.861 176.953 176.117 -0.041 0.000 1.008 900 I CA -0.353 60.919 61.300 -0.047 0.000 1.226 900 I CB 1.719 39.679 38.000 -0.066 0.000 1.371 900 I HN 0.575 nan 8.210 nan 0.000 0.468 901 G N 5.304 114.099 108.800 -0.008 0.000 2.378 901 G HA2 0.417 4.388 3.960 0.017 0.000 0.255 901 G HA3 0.417 4.388 3.960 0.017 0.000 0.255 901 G C -0.717 174.214 174.900 0.051 0.000 1.270 901 G CA -0.068 45.046 45.100 0.024 0.000 0.876 901 G HN 0.669 nan 8.290 nan 0.000 0.521 902 C N 2.736 122.112 119.300 0.127 0.000 2.547 902 C HA 0.662 5.133 4.460 0.017 0.000 0.313 902 C C -0.590 174.531 174.990 0.219 0.000 1.191 902 C CA -0.807 58.322 59.018 0.185 0.000 1.474 902 C CB 1.095 29.032 27.740 0.329 0.000 2.081 902 C HN 0.558 nan 8.230 nan 0.000 0.476 903 L N 3.780 125.136 121.223 0.221 0.000 2.354 903 L HA 0.866 5.216 4.340 0.017 0.000 0.269 903 L C -0.400 176.735 176.870 0.443 0.000 1.005 903 L CA -0.339 54.704 54.840 0.337 0.000 0.819 903 L CB 1.776 44.020 42.059 0.307 0.000 1.311 903 L HN 0.712 nan 8.230 nan 0.000 0.423 904 L N 0.643 122.144 121.223 0.464 0.000 2.393 904 L HA 0.863 5.214 4.340 0.017 0.000 0.260 904 L C -0.752 176.301 176.870 0.305 0.000 1.002 904 L CA -0.733 54.341 54.840 0.390 0.000 0.818 904 L CB 2.097 44.316 42.059 0.266 0.000 1.369 904 L HN 0.584 nan 8.230 nan 0.000 0.412 905 R N 2.212 122.867 120.500 0.258 0.000 2.538 905 R HA 0.790 5.141 4.340 0.017 0.000 0.292 905 R C -2.093 174.273 176.300 0.109 0.000 1.008 905 R CA -0.708 55.455 56.100 0.104 0.000 0.896 905 R CB 1.759 32.068 30.300 0.015 0.000 1.187 905 R HN 0.842 nan 8.270 nan 0.000 0.440 906 L N 3.521 124.791 121.223 0.079 0.000 2.343 906 L HA 0.481 4.832 4.340 0.017 0.000 0.278 906 L C -1.335 175.627 176.870 0.155 0.000 0.996 906 L CA -0.061 54.816 54.840 0.061 0.000 0.831 906 L CB 1.831 43.812 42.059 -0.130 0.000 1.232 906 L HN 0.681 nan 8.230 nan 0.000 0.413 907 E N 6.969 127.252 120.200 0.137 0.000 2.155 907 E HA 0.458 4.818 4.350 0.017 0.000 0.264 907 E C -2.489 174.174 176.600 0.106 0.000 0.886 907 E CA -1.880 54.583 56.400 0.105 0.000 0.752 907 E CB 1.317 31.043 29.700 0.043 0.000 1.133 907 E HN 0.410 nan 8.360 nan 0.000 0.414 908 P HA 0.097 nan 4.420 nan 0.000 0.282 908 P C -0.847 176.333 177.300 -0.200 0.000 1.249 908 P CA -0.631 62.353 63.100 -0.192 0.000 0.806 908 P CB 0.732 32.358 31.700 -0.124 0.000 0.984 909 N N 2.751 121.275 118.700 -0.294 0.000 2.626 909 N HA 0.094 4.844 4.740 0.017 0.000 0.242 909 N C 0.676 176.073 175.510 -0.190 0.000 1.005 909 N CA -0.374 52.565 53.050 -0.186 0.000 0.905 909 N CB 0.528 38.920 38.487 -0.158 0.000 1.128 909 N HN 0.149 nan 8.380 nan 0.000 0.512 910 L N 3.780 124.918 121.223 -0.141 0.000 2.083 910 L HA -0.111 4.239 4.340 0.017 0.000 0.209 910 L C 2.387 179.202 176.870 -0.093 0.000 1.083 910 L CA 1.876 56.646 54.840 -0.116 0.000 0.752 910 L CB -0.264 41.748 42.059 -0.078 0.000 0.899 910 L HN 0.671 nan 8.230 nan 0.000 0.433 911 Q N -1.171 118.583 119.800 -0.078 0.000 2.046 911 Q HA -0.172 4.178 4.340 0.017 0.000 0.200 911 Q C 1.952 177.913 176.000 -0.064 0.000 0.975 911 Q CA 1.670 57.437 55.803 -0.060 0.000 0.836 911 Q CB -0.156 28.553 28.738 -0.048 0.000 0.896 911 Q HN 0.606 nan 8.270 nan 0.000 0.428 912 A N -0.541 122.231 122.820 -0.081 0.000 2.178 912 A HA -0.009 4.321 4.320 0.017 0.000 0.211 912 A C 0.299 177.825 177.584 -0.096 0.000 1.157 912 A CA 0.191 52.181 52.037 -0.078 0.000 0.780 912 A CB 0.283 19.236 19.000 -0.078 0.000 0.828 912 A HN 0.467 nan 8.150 nan 0.000 0.476 913 Q N -1.415 118.304 119.800 -0.134 0.000 2.452 913 Q HA -0.177 4.174 4.340 0.017 0.000 0.318 913 Q C -0.482 175.399 176.000 -0.198 0.000 1.386 913 Q CA 1.266 56.972 55.803 -0.161 0.000 0.872 913 Q CB -1.766 26.922 28.738 -0.082 0.000 1.151 913 Q HN 0.791 nan 8.270 nan 0.000 0.417 914 M N -0.580 118.841 119.600 -0.298 0.000 2.658 914 M HA 0.610 5.100 4.480 0.017 0.000 0.295 914 M C -0.842 175.146 176.300 -0.520 0.000 1.248 914 M CA -0.684 54.429 55.300 -0.313 0.000 0.843 914 M CB 2.171 34.657 32.600 -0.189 0.000 1.749 914 M HN 0.078 nan 8.290 nan 0.000 0.464 915 Y N -0.388 119.578 120.300 -0.557 0.000 2.545 915 Y HA 0.607 5.168 4.550 0.019 0.000 0.348 915 Y C -0.599 174.980 175.900 -0.535 0.000 1.002 915 Y CA -0.867 56.877 58.100 -0.595 0.000 1.039 915 Y CB 1.986 39.964 38.460 -0.804 0.000 1.271 915 Y HN 0.511 nan 8.280 nan 0.000 0.467 916 R N 2.567 123.025 120.500 -0.069 0.000 2.393 916 R HA 0.634 4.984 4.340 0.017 0.000 0.315 916 R C -2.028 174.337 176.300 0.108 0.000 0.952 916 R CA -0.781 55.331 56.100 0.020 0.000 0.842 916 R CB 0.865 31.193 30.300 0.046 0.000 1.163 916 R HN 0.665 nan 8.270 nan 0.000 0.450 917 L N 3.339 124.686 121.223 0.206 0.000 2.317 917 L HA 0.563 4.914 4.340 0.017 0.000 0.281 917 L C -1.172 175.826 176.870 0.213 0.000 1.024 917 L CA 0.205 55.177 54.840 0.220 0.000 0.810 917 L CB 2.281 44.525 42.059 0.310 0.000 1.240 917 L HN 0.648 nan 8.230 nan 0.000 0.427 918 T N 5.973 120.670 114.554 0.238 0.000 2.841 918 T HA 0.527 4.888 4.350 0.017 0.000 0.285 918 T C -0.960 173.923 174.700 0.305 0.000 0.991 918 T CA -0.480 61.787 62.100 0.278 0.000 0.966 918 T CB 1.237 70.353 68.868 0.413 0.000 0.962 918 T HN 0.327 nan 8.240 nan 0.000 0.438 919 L N 3.587 124.928 121.223 0.195 0.000 2.322 919 L HA 0.572 4.922 4.340 0.017 0.000 0.281 919 L C 0.119 177.007 176.870 0.029 0.000 1.014 919 L CA -0.444 54.495 54.840 0.165 0.000 0.815 919 L CB 1.588 43.726 42.059 0.131 0.000 1.247 919 L HN 0.564 nan 8.230 nan 0.000 0.421 920 R N 1.962 122.450 120.500 -0.019 0.000 2.435 920 R HA 0.512 4.863 4.340 0.017 0.000 0.308 920 R C -0.269 175.984 176.300 -0.078 0.000 0.975 920 R CA -0.387 55.593 56.100 -0.200 0.000 0.867 920 R CB 2.243 32.180 30.300 -0.605 0.000 1.171 920 R HN 0.758 nan 8.270 nan 0.000 0.470 921 T N -2.203 112.314 114.554 -0.063 0.000 2.831 921 T HA 0.208 4.568 4.350 0.017 0.000 0.287 921 T C 0.959 175.631 174.700 -0.047 0.000 1.070 921 T CA -0.639 61.445 62.100 -0.026 0.000 1.010 921 T CB 1.622 70.491 68.868 0.001 0.000 1.264 921 T HN 0.358 nan 8.240 nan 0.000 0.532 922 S N -0.784 114.896 115.700 -0.033 0.000 2.631 922 S HA 0.243 4.723 4.470 0.017 0.000 0.217 922 S C 0.385 174.965 174.600 -0.032 0.000 0.958 922 S CA -0.265 57.914 58.200 -0.034 0.000 0.920 922 S CB -0.584 62.602 63.200 -0.024 0.000 0.776 922 S HN 0.791 nan 8.310 nan 0.000 0.517 923 K N 1.148 121.528 120.400 -0.033 0.000 2.535 923 K HA 0.202 4.533 4.320 0.017 0.000 0.250 923 K C -0.410 176.172 176.600 -0.029 0.000 0.948 923 K CA -0.339 55.929 56.287 -0.030 0.000 0.796 923 K CB 1.426 33.908 32.500 -0.030 0.000 1.216 923 K HN 0.002 nan 8.250 nan 0.000 0.432 924 D N 1.960 122.345 120.400 -0.026 0.000 2.116 924 D HA -0.248 4.402 4.640 0.017 0.000 0.193 924 D C 1.339 177.629 176.300 -0.018 0.000 0.998 924 D CA 2.508 56.495 54.000 -0.022 0.000 0.836 924 D CB -0.830 39.959 40.800 -0.018 0.000 0.951 924 D HN 0.708 nan 8.370 nan 0.000 0.449 925 T N -1.606 112.936 114.554 -0.020 0.000 2.915 925 T HA -0.061 4.299 4.350 0.017 0.000 0.269 925 T C 2.134 176.813 174.700 -0.034 0.000 1.071 925 T CA 1.102 63.189 62.100 -0.021 0.000 1.132 925 T CB -0.704 68.153 68.868 -0.018 0.000 0.878 925 T HN 0.116 nan 8.240 nan 0.000 0.479 926 V N 1.540 121.429 119.914 -0.042 0.000 2.488 926 V HA -0.090 4.040 4.120 0.017 0.000 0.246 926 V C 2.996 179.074 176.094 -0.026 0.000 1.046 926 V CA 1.703 63.966 62.300 -0.061 0.000 1.053 926 V CB -0.762 31.015 31.823 -0.077 0.000 0.679 926 V HN 0.499 nan 8.190 nan 0.000 0.458 927 S N -0.101 115.594 115.700 -0.009 0.000 2.368 927 S HA -0.285 4.195 4.470 0.017 0.000 0.225 927 S C 1.994 176.611 174.600 0.027 0.000 1.030 927 S CA 1.851 60.062 58.200 0.019 0.000 0.999 927 S CB -0.321 62.881 63.200 0.004 0.000 0.844 927 S HN 0.593 nan 8.310 nan 0.000 0.459 928 Q N 1.758 121.564 119.800 0.010 0.000 2.046 928 Q HA -0.035 4.316 4.340 0.017 0.000 0.200 928 Q C 2.127 178.136 176.000 0.015 0.000 0.975 928 Q CA 1.607 57.418 55.803 0.013 0.000 0.836 928 Q CB -0.323 28.417 28.738 0.003 0.000 0.896 928 Q HN 0.312 nan 8.270 nan 0.000 0.428 929 R N -0.234 120.264 120.500 -0.004 0.000 2.075 929 R HA 0.015 4.366 4.340 0.017 0.000 0.232 929 R C 2.116 178.440 176.300 0.039 0.000 1.126 929 R CA 1.510 57.604 56.100 -0.010 0.000 0.963 929 R CB -0.623 29.633 30.300 -0.074 0.000 0.858 929 R HN 0.428 nan 8.270 nan 0.000 0.435 930 L N -0.785 120.481 121.223 0.072 0.000 2.093 930 L HA -0.178 4.172 4.340 0.017 0.000 0.208 930 L C 2.667 179.647 176.870 0.184 0.000 1.085 930 L CA 1.229 56.200 54.840 0.218 0.000 0.755 930 L CB -0.646 41.568 42.059 0.258 0.000 0.904 930 L HN 0.364 nan 8.230 nan 0.000 0.435 931 C N 1.097 120.459 119.300 0.104 0.000 2.429 931 C HA -0.165 4.305 4.460 0.017 0.000 0.277 931 C C 2.793 177.787 174.990 0.007 0.000 1.262 931 C CA 1.443 60.497 59.018 0.060 0.000 1.733 931 C CB -0.772 27.009 27.740 0.067 0.000 2.010 931 C HN 0.653 nan 8.230 nan 0.000 0.483 932 E N 0.316 120.525 120.200 0.015 0.000 2.106 932 E HA -0.168 4.193 4.350 0.017 0.000 0.192 932 E C 2.079 178.663 176.600 -0.027 0.000 0.984 932 E CA 1.091 57.480 56.400 -0.018 0.000 0.806 932 E CB -0.540 29.162 29.700 0.002 0.000 0.750 932 E HN 0.608 nan 8.360 nan 0.000 0.458 933 L N 0.352 121.600 121.223 0.043 0.000 1.994 933 L HA -0.169 4.182 4.340 0.017 0.000 0.208 933 L C 2.597 179.423 176.870 -0.072 0.000 1.071 933 L CA 0.785 55.676 54.840 0.084 0.000 0.745 933 L CB -0.329 41.903 42.059 0.287 0.000 0.892 933 L HN 0.170 nan 8.230 nan 0.000 0.431 934 L N -1.060 120.016 121.223 -0.246 0.000 2.217 934 L HA -0.090 4.261 4.340 0.017 0.000 0.211 934 L C 2.479 179.166 176.870 -0.305 0.000 1.107 934 L CA 1.434 55.938 54.840 -0.559 0.000 0.783 934 L CB -0.384 41.184 42.059 -0.818 0.000 0.919 934 L HN 0.081 nan 8.230 nan 0.000 0.442 935 S N -0.400 115.134 115.700 -0.278 0.000 2.399 935 S HA -0.111 4.369 4.470 0.017 0.000 0.231 935 S C 1.611 175.840 174.600 -0.618 0.000 1.022 935 S CA 0.953 58.817 58.200 -0.560 0.000 0.983 935 S CB -0.258 62.559 63.200 -0.639 0.000 0.803 935 S HN 0.482 nan 8.310 nan 0.000 0.480 936 E N 1.039 121.018 120.200 -0.368 0.000 2.478 936 E HA -0.005 4.355 4.350 0.017 0.000 0.198 936 E C 1.567 178.013 176.600 -0.258 0.000 1.046 936 E CA 0.418 56.659 56.400 -0.266 0.000 0.870 936 E CB -0.093 29.526 29.700 -0.135 0.000 0.818 936 E HN 0.518 nan 8.360 nan 0.000 0.527 937 Q N -0.731 118.802 119.800 -0.444 0.000 2.424 937 Q HA 0.099 4.449 4.340 0.017 0.000 0.204 937 Q C 0.458 176.049 176.000 -0.682 0.000 0.933 937 Q CA 0.391 55.811 55.803 -0.639 0.000 0.929 937 Q CB 0.111 28.201 28.738 -1.080 0.000 1.037 937 Q HN 0.180 nan 8.270 nan 0.000 0.511 938 F N 0.000 119.959 119.950 0.014 0.000 2.286 938 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 938 F CA 0.000 58.066 58.000 0.110 0.000 1.383 938 F CB 0.000 38.835 39.000 -0.275 0.000 1.145 938 F HN 0.000 nan 8.300 nan 0.000 0.574