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 1soj_1_L DATA FIRST_RESID 656 DATA SEQUENCE EVSLDLILVE EYDSLIEKMS NWNFPIFELV EKMGEKSGRI LSQVMYTLFQ DATA SEQUENCE DTGLLEIFKI PTQQFMNYFR ALENGYRDIP YHNRIHATDV LHAVWYLTTR DATA SEQUENCE PVPGLQQIHN GXXXXXXXXX DGRINHGRIA YISSKSCSNP DESYGCLSSN DATA SEQUENCE IPALELMALY VAAAMHDYDH PGRTNAFLVA TNAPQAVLYN DRSVLENHHA DATA SEQUENCE ASAWNLYLSR PEYNFLLHLD HVEFKRFRFL VIEAILATDL KKHFDFLAEF DATA SEQUENCE NAKANDVNSN GIEWSNENDR LLVCQVCIKL ADINGPAKVR DLHLKWTEGI DATA SEQUENCE VNEFYEQGDE EANLGLPISP FMDRSSPQLA KLQESFITHI VGPLCNSYDA DATA SEQUENCE AGLLPGQWLE AEEDNDTESX XXXXXXXXXX XXXXXXXXXX XXXXXXXSRR DATA SEQUENCE RIFCQLMHHL TENHKIWK 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 656 E HA 0.000 nan 4.350 nan 0.000 0.291 656 E C 0.000 176.603 176.600 0.005 0.000 1.382 656 E CA 0.000 56.403 56.400 0.004 0.000 0.976 656 E CB 0.000 29.702 29.700 0.004 0.000 0.812 657 V N 1.349 121.266 119.914 0.005 0.000 2.515 657 V HA 0.306 4.425 4.120 -0.002 0.000 0.250 657 V C 2.732 178.830 176.094 0.007 0.000 1.058 657 V CA 3.869 66.173 62.300 0.006 0.000 1.064 657 V CB -1.075 30.752 31.823 0.006 0.000 0.675 657 V HN 1.045 nan 8.190 nan 0.000 0.461 658 S N -0.157 115.548 115.700 0.007 0.000 2.395 658 S HA 0.168 4.637 4.470 -0.002 0.000 0.225 658 S C 2.226 176.831 174.600 0.010 0.000 1.027 658 S CA 2.121 60.327 58.200 0.009 0.000 0.965 658 S CB -0.657 62.548 63.200 0.008 0.000 0.812 658 S HN 1.352 nan 8.310 nan 0.000 0.482 659 L N 0.961 122.189 121.223 0.008 0.000 2.083 659 L HA 0.116 4.455 4.340 -0.002 0.000 0.209 659 L C 2.418 179.293 176.870 0.009 0.000 1.083 659 L CA 2.766 57.611 54.840 0.007 0.000 0.752 659 L CB -2.169 39.893 42.059 0.004 0.000 0.899 659 L HN 0.706 nan 8.230 nan 0.000 0.433 660 D N -1.002 119.403 120.400 0.008 0.000 2.194 660 D HA 0.241 4.880 4.640 -0.002 0.000 0.204 660 D C 2.299 178.607 176.300 0.014 0.000 0.964 660 D CA 2.213 56.218 54.000 0.009 0.000 0.846 660 D CB -0.439 40.364 40.800 0.005 0.000 0.962 660 D HN 0.948 nan 8.370 nan 0.000 0.490 661 L N 0.155 121.387 121.223 0.015 0.000 2.217 661 L HA 0.394 4.733 4.340 -0.002 0.000 0.211 661 L C 3.132 180.019 176.870 0.028 0.000 1.107 661 L CA 2.179 57.031 54.840 0.021 0.000 0.783 661 L CB -1.599 40.471 42.059 0.018 0.000 0.919 661 L HN 0.754 nan 8.230 nan 0.000 0.442 662 I N -1.619 118.966 120.570 0.025 0.000 2.584 662 I HA 0.116 4.285 4.170 -0.002 0.000 0.255 662 I C 2.495 178.635 176.117 0.039 0.000 1.145 662 I CA 1.637 62.954 61.300 0.028 0.000 1.462 662 I CB -0.592 37.419 38.000 0.019 0.000 1.102 662 I HN 0.548 nan 8.210 nan 0.000 0.433 663 L N -0.128 121.117 121.223 0.037 0.000 2.141 663 L HA -0.115 4.224 4.340 -0.002 0.000 0.209 663 L C 2.578 179.501 176.870 0.088 0.000 1.094 663 L CA 1.280 56.149 54.840 0.050 0.000 0.763 663 L CB -0.031 42.046 42.059 0.029 0.000 0.908 663 L HN 0.295 nan 8.230 nan 0.000 0.437 664 V N -0.082 119.877 119.914 0.075 0.000 2.358 664 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 664 V C 2.311 178.496 176.094 0.153 0.000 1.047 664 V CA 1.884 64.247 62.300 0.106 0.000 1.035 664 V CB -0.477 31.382 31.823 0.059 0.000 0.658 664 V HN 0.480 nan 8.190 nan 0.000 0.452 665 E N 0.198 120.456 120.200 0.098 0.000 2.058 665 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 665 E C 2.231 178.880 176.600 0.082 0.000 0.997 665 E CA 1.685 58.133 56.400 0.081 0.000 0.801 665 E CB -0.189 29.542 29.700 0.052 0.000 0.746 665 E HN 0.693 nan 8.360 nan 0.000 0.450 666 E N 0.072 120.321 120.200 0.082 0.000 2.058 666 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 666 E C 1.915 178.558 176.600 0.072 0.000 0.997 666 E CA 1.300 57.739 56.400 0.066 0.000 0.801 666 E CB -0.283 29.456 29.700 0.064 0.000 0.746 666 E HN 0.300 nan 8.360 nan 0.000 0.450 667 Y N 2.541 122.853 120.300 0.020 0.000 2.070 667 Y HA -0.280 4.269 4.550 -0.002 0.000 0.280 667 Y C 1.873 177.779 175.900 0.011 0.000 1.148 667 Y CA 2.096 60.208 58.100 0.020 0.000 1.125 667 Y CB -0.239 38.242 38.460 0.035 0.000 0.975 667 Y HN -0.027 nan 8.280 nan 0.000 0.492 668 D N -0.580 119.859 120.400 0.066 0.000 2.182 668 D HA -0.171 4.467 4.640 -0.002 0.000 0.201 668 D C 2.261 178.520 176.300 -0.068 0.000 0.986 668 D CA 1.573 55.564 54.000 -0.016 0.000 0.847 668 D CB -0.221 40.634 40.800 0.091 0.000 0.942 668 D HN 0.377 nan 8.370 nan 0.000 0.467 669 S N 0.789 116.467 115.700 -0.036 0.000 2.338 669 S HA -0.074 4.394 4.470 -0.002 0.000 0.218 669 S C 2.115 176.682 174.600 -0.055 0.000 1.032 669 S CA 0.242 58.429 58.200 -0.022 0.000 0.999 669 S CB -0.397 62.804 63.200 0.003 0.000 0.905 669 S HN 0.235 nan 8.310 nan 0.000 0.439 670 L N 1.392 122.557 121.223 -0.097 0.000 2.013 670 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 670 L C 2.190 178.918 176.870 -0.237 0.000 1.073 670 L CA 1.332 56.090 54.840 -0.137 0.000 0.753 670 L CB -0.422 41.534 42.059 -0.172 0.000 0.890 670 L HN 0.310 nan 8.230 nan 0.000 0.432 671 I N -0.176 120.191 120.570 -0.338 0.000 2.163 671 I HA -0.330 3.839 4.170 -0.002 0.000 0.243 671 I C 2.522 178.577 176.117 -0.105 0.000 1.085 671 I CA 1.522 62.635 61.300 -0.311 0.000 1.347 671 I CB -1.224 36.529 38.000 -0.413 0.000 1.044 671 I HN 0.455 nan 8.210 nan 0.000 0.408 672 E N 1.301 121.464 120.200 -0.062 0.000 2.085 672 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 672 E C 2.138 178.778 176.600 0.067 0.000 0.994 672 E CA 1.426 57.839 56.400 0.022 0.000 0.801 672 E CB 0.129 29.843 29.700 0.023 0.000 0.743 672 E HN 0.476 nan 8.360 nan 0.000 0.453 673 K N -0.237 120.198 120.400 0.058 0.000 2.057 673 K HA -0.077 4.242 4.320 -0.002 0.000 0.206 673 K C 2.224 178.943 176.600 0.199 0.000 1.050 673 K CA 1.510 57.898 56.287 0.169 0.000 0.935 673 K CB -0.119 32.536 32.500 0.258 0.000 0.715 673 K HN 0.215 nan 8.250 nan 0.000 0.439 674 M N 0.641 120.162 119.600 -0.133 0.000 2.394 674 M HA -0.046 4.433 4.480 -0.002 0.000 0.264 674 M C 1.436 177.939 176.300 0.338 0.000 1.073 674 M CA 0.898 56.012 55.300 -0.310 0.000 1.111 674 M CB 0.018 32.243 32.600 -0.626 0.000 1.401 674 M HN -0.092 nan 8.290 nan 0.000 0.448 675 S N 1.379 117.258 115.700 0.299 0.000 2.711 675 S HA -0.030 4.439 4.470 -0.002 0.000 0.237 675 S C 0.320 175.177 174.600 0.429 0.000 0.971 675 S CA 0.351 58.788 58.200 0.396 0.000 0.964 675 S CB -0.966 62.376 63.200 0.236 0.000 0.775 675 S HN 0.469 nan 8.310 nan 0.000 0.540 676 N N -0.350 118.588 118.700 0.398 0.000 2.258 676 N HA 0.153 4.892 4.740 -0.002 0.000 0.299 676 N C 0.173 175.782 175.510 0.165 0.000 1.047 676 N CA -0.893 52.337 53.050 0.300 0.000 0.814 676 N CB 0.482 39.111 38.487 0.236 0.000 1.413 676 N HN 0.189 nan 8.380 nan 0.000 0.478 677 W N 3.708 124.813 121.300 -0.325 0.000 2.325 677 W HA -0.078 4.581 4.660 -0.002 0.000 0.299 677 W C -0.448 176.044 176.519 -0.044 0.000 1.215 677 W CA 0.885 57.920 57.345 -0.517 0.000 1.244 677 W CB 0.190 29.396 29.460 -0.425 0.000 1.140 677 W HN 0.518 nan 8.180 nan 0.000 0.523 678 N N 1.716 120.417 118.700 0.002 0.000 3.052 678 N HA -0.029 4.710 4.740 -0.002 0.000 0.302 678 N C -0.641 174.846 175.510 -0.039 0.000 1.332 678 N CA -0.156 52.833 53.050 -0.102 0.000 1.129 678 N CB -0.911 37.588 38.487 0.019 0.000 1.436 678 N HN -0.052 nan 8.380 nan 0.000 0.536 679 F N 3.818 123.619 119.950 -0.247 0.000 2.602 679 F HA 0.105 4.631 4.527 -0.001 0.000 0.385 679 F C -1.715 173.932 175.800 -0.254 0.000 1.063 679 F CA -2.244 55.581 58.000 -0.291 0.000 1.233 679 F CB 0.547 39.135 39.000 -0.686 0.000 1.067 679 F HN 0.131 nan 8.300 nan 0.000 0.564 680 P HA 0.087 nan 4.420 nan 0.000 0.244 680 P C 0.968 177.621 177.300 -1.078 0.000 1.769 680 P CA 0.244 62.965 63.100 -0.632 0.000 1.102 680 P CB -0.298 31.217 31.700 -0.308 0.000 1.937 681 I N -0.034 119.769 120.570 -1.278 0.000 2.127 681 I HA -0.286 3.883 4.170 -0.002 0.000 0.241 681 I C 1.987 177.642 176.117 -0.769 0.000 1.075 681 I CA 1.656 62.253 61.300 -1.171 0.000 1.334 681 I CB -1.098 36.323 38.000 -0.965 0.000 1.040 681 I HN 0.020 nan 8.210 nan 0.000 0.405 682 F N 1.172 120.868 119.950 -0.423 0.000 2.202 682 F HA -0.175 4.351 4.527 -0.001 0.000 0.301 682 F C 2.548 178.193 175.800 -0.259 0.000 1.082 682 F CA 1.387 59.195 58.000 -0.320 0.000 1.313 682 F CB -0.752 38.045 39.000 -0.339 0.000 1.024 682 F HN 0.078 nan 8.300 nan 0.000 0.495 683 E N 0.406 120.533 120.200 -0.122 0.000 2.110 683 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 683 E C 2.296 178.823 176.600 -0.123 0.000 0.988 683 E CA 0.915 57.246 56.400 -0.115 0.000 0.804 683 E CB -0.314 29.307 29.700 -0.133 0.000 0.745 683 E HN 0.439 nan 8.360 nan 0.000 0.458 684 L N 0.688 121.797 121.223 -0.189 0.000 2.093 684 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 684 L C 2.260 179.071 176.870 -0.099 0.000 1.085 684 L CA 0.734 55.502 54.840 -0.119 0.000 0.755 684 L CB -0.021 41.977 42.059 -0.100 0.000 0.904 684 L HN 0.033 nan 8.230 nan 0.000 0.435 685 V N 0.030 119.866 119.914 -0.130 0.000 2.332 685 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 685 V C 2.319 178.379 176.094 -0.057 0.000 1.055 685 V CA 2.110 64.354 62.300 -0.093 0.000 1.038 685 V CB -0.574 31.195 31.823 -0.090 0.000 0.651 685 V HN 0.502 nan 8.190 nan 0.000 0.450 686 E N 0.328 120.497 120.200 -0.052 0.000 2.046 686 E HA -0.144 4.205 4.350 -0.002 0.000 0.190 686 E C 2.549 179.127 176.600 -0.038 0.000 0.982 686 E CA 1.308 57.683 56.400 -0.040 0.000 0.800 686 E CB -0.278 29.398 29.700 -0.040 0.000 0.756 686 E HN 0.645 nan 8.360 nan 0.000 0.449 687 K N 0.825 121.200 120.400 -0.041 0.000 2.218 687 K HA -0.159 4.160 4.320 -0.002 0.000 0.205 687 K C 1.724 178.308 176.600 -0.026 0.000 1.046 687 K CA 1.832 58.100 56.287 -0.031 0.000 0.933 687 K CB -0.730 31.753 32.500 -0.029 0.000 0.728 687 K HN 0.125 nan 8.250 nan 0.000 0.454 688 M N -1.470 118.111 119.600 -0.032 0.000 2.388 688 M HA 0.145 4.624 4.480 -0.002 0.000 0.265 688 M C 2.087 178.371 176.300 -0.026 0.000 1.088 688 M CA 0.811 56.094 55.300 -0.028 0.000 1.134 688 M CB -0.051 32.528 32.600 -0.034 0.000 1.384 688 M HN 0.612 nan 8.290 nan 0.000 0.447 689 G N 1.421 110.204 108.800 -0.028 0.000 2.686 689 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.329 689 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.329 689 G C 0.757 175.643 174.900 -0.023 0.000 1.187 689 G CA 0.953 46.038 45.100 -0.024 0.000 0.965 689 G HN 0.505 nan 8.290 nan 0.000 0.549 690 E N 0.787 120.976 120.200 -0.019 0.000 2.158 690 E HA 0.023 4.372 4.350 -0.002 0.000 0.191 690 E C 2.183 178.772 176.600 -0.018 0.000 0.982 690 E CA 0.940 57.330 56.400 -0.017 0.000 0.823 690 E CB -0.040 29.652 29.700 -0.014 0.000 0.766 690 E HN 0.519 nan 8.360 nan 0.000 0.468 691 K N 0.864 121.252 120.400 -0.020 0.000 2.522 691 K HA 0.040 4.359 4.320 -0.002 0.000 0.194 691 K C 1.824 178.407 176.600 -0.028 0.000 1.026 691 K CA 0.135 56.408 56.287 -0.022 0.000 1.119 691 K CB 0.217 32.704 32.500 -0.021 0.000 0.856 691 K HN -0.050 nan 8.250 nan 0.000 0.513 692 S N 0.415 116.097 115.700 -0.030 0.000 2.469 692 S HA -0.100 4.369 4.470 -0.002 0.000 0.238 692 S C 1.902 176.478 174.600 -0.041 0.000 0.998 692 S CA 1.197 59.374 58.200 -0.038 0.000 0.957 692 S CB -0.253 62.925 63.200 -0.038 0.000 0.764 692 S HN 0.424 nan 8.310 nan 0.000 0.514 693 G N 1.015 109.796 108.800 -0.032 0.000 2.625 693 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.214 693 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.214 693 G C 1.183 176.061 174.900 -0.037 0.000 1.132 693 G CA -0.150 44.933 45.100 -0.029 0.000 0.782 693 G HN 0.560 nan 8.290 nan 0.000 0.538 694 R N 0.038 120.513 120.500 -0.042 0.000 2.767 694 R HA 0.353 4.692 4.340 -0.002 0.000 0.377 694 R C 1.117 177.381 176.300 -0.061 0.000 1.151 694 R CA -0.319 55.752 56.100 -0.048 0.000 1.046 694 R CB 0.065 30.341 30.300 -0.040 0.000 1.404 694 R HN 0.340 nan 8.270 nan 0.000 0.580 695 I N 0.360 120.885 120.570 -0.074 0.000 2.142 695 I HA -0.307 3.862 4.170 -0.002 0.000 0.240 695 I C 2.199 178.254 176.117 -0.103 0.000 1.078 695 I CA 1.205 62.455 61.300 -0.083 0.000 1.343 695 I CB -0.144 37.796 38.000 -0.099 0.000 1.046 695 I HN 0.182 nan 8.210 nan 0.000 0.405 696 L N 1.286 122.431 121.223 -0.129 0.000 1.970 696 L HA -0.257 4.082 4.340 -0.002 0.000 0.212 696 L C 2.884 179.655 176.870 -0.165 0.000 1.071 696 L CA 2.511 57.255 54.840 -0.160 0.000 0.751 696 L CB -0.846 41.110 42.059 -0.172 0.000 0.889 696 L HN 0.400 nan 8.230 nan 0.000 0.432 697 S N -1.788 113.839 115.700 -0.122 0.000 2.400 697 S HA -0.226 4.243 4.470 -0.002 0.000 0.232 697 S C 1.857 176.423 174.600 -0.056 0.000 1.025 697 S CA 1.080 59.214 58.200 -0.111 0.000 0.993 697 S CB -0.556 62.608 63.200 -0.059 0.000 0.808 697 S HN 0.578 nan 8.310 nan 0.000 0.478 698 Q N 0.807 120.578 119.800 -0.049 0.000 2.083 698 Q HA 0.131 4.470 4.340 -0.002 0.000 0.198 698 Q C 2.590 178.587 176.000 -0.005 0.000 0.969 698 Q CA 1.169 56.968 55.803 -0.006 0.000 0.838 698 Q CB -0.871 27.853 28.738 -0.023 0.000 0.900 698 Q HN 0.552 nan 8.270 nan 0.000 0.436 699 V N 1.075 120.937 119.914 -0.087 0.000 2.358 699 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 699 V C 2.425 178.415 176.094 -0.173 0.000 1.047 699 V CA 1.270 63.476 62.300 -0.156 0.000 1.035 699 V CB -0.486 31.223 31.823 -0.191 0.000 0.658 699 V HN 0.327 nan 8.190 nan 0.000 0.452 700 M N -1.057 118.424 119.600 -0.198 0.000 2.080 700 M HA -0.242 4.237 4.480 -0.002 0.000 0.260 700 M C 2.315 178.567 176.300 -0.081 0.000 1.068 700 M CA 2.248 57.380 55.300 -0.281 0.000 1.109 700 M CB -0.899 31.285 32.600 -0.694 0.000 1.342 700 M HN 0.504 nan 8.290 nan 0.000 0.405 701 Y N 1.129 121.415 120.300 -0.022 0.000 2.181 701 Y HA -0.221 4.328 4.550 -0.002 0.000 0.288 701 Y C 2.368 178.277 175.900 0.014 0.000 1.146 701 Y CA 2.182 60.297 58.100 0.025 0.000 1.164 701 Y CB -0.480 38.027 38.460 0.079 0.000 0.982 701 Y HN 0.225 nan 8.280 nan 0.000 0.515 702 T N 1.098 115.726 114.554 0.123 0.000 2.674 702 T HA -0.185 4.164 4.350 -0.002 0.000 0.265 702 T C 1.999 176.665 174.700 -0.057 0.000 1.039 702 T CA 1.816 63.966 62.100 0.083 0.000 1.150 702 T CB -0.554 68.283 68.868 -0.051 0.000 0.864 702 T HN 0.306 nan 8.240 nan 0.000 0.427 703 L N -0.277 120.828 121.223 -0.196 0.000 2.131 703 L HA -0.023 4.316 4.340 -0.002 0.000 0.210 703 L C 2.148 179.031 176.870 0.021 0.000 1.092 703 L CA 1.071 55.730 54.840 -0.301 0.000 0.759 703 L CB -0.534 41.197 42.059 -0.546 0.000 0.903 703 L HN 0.197 nan 8.230 nan 0.000 0.435 704 F N 0.198 120.023 119.950 -0.208 0.000 2.699 704 F HA -0.108 4.418 4.527 -0.002 0.000 0.298 704 F C 2.433 178.108 175.800 -0.209 0.000 1.154 704 F CA 0.834 58.731 58.000 -0.172 0.000 1.457 704 F CB -0.346 38.458 39.000 -0.327 0.000 1.106 704 F HN 0.162 nan 8.300 nan 0.000 0.585 705 Q N -1.004 118.753 119.800 -0.071 0.000 2.324 705 Q HA -0.098 4.241 4.340 -0.002 0.000 0.207 705 Q C 1.982 178.013 176.000 0.051 0.000 0.928 705 Q CA 0.753 56.498 55.803 -0.097 0.000 0.890 705 Q CB -0.159 28.460 28.738 -0.197 0.000 1.001 705 Q HN 0.315 nan 8.270 nan 0.000 0.517 706 D N 0.633 121.117 120.400 0.141 0.000 2.218 706 D HA -0.135 4.504 4.640 -0.002 0.000 0.204 706 D C 1.580 177.988 176.300 0.181 0.000 0.976 706 D CA 1.740 55.861 54.000 0.202 0.000 0.853 706 D CB 0.388 41.305 40.800 0.196 0.000 0.939 706 D HN 0.308 nan 8.370 nan 0.000 0.481 707 T N -4.007 110.634 114.554 0.146 0.000 3.051 707 T HA 0.314 4.663 4.350 -0.002 0.000 0.255 707 T C 1.745 176.476 174.700 0.052 0.000 1.085 707 T CA 0.990 63.171 62.100 0.134 0.000 1.109 707 T CB 0.546 69.519 68.868 0.174 0.000 0.921 707 T HN 0.207 nan 8.240 nan 0.000 0.488 708 G N 1.186 109.994 108.800 0.012 0.000 2.175 708 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.244 708 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.244 708 G C 0.791 175.678 174.900 -0.023 0.000 0.982 708 G CA 0.275 45.367 45.100 -0.014 0.000 0.641 708 G HN 0.512 nan 8.290 nan 0.000 0.527 709 L N 0.056 121.257 121.223 -0.037 0.000 2.129 709 L HA -0.061 4.278 4.340 -0.002 0.000 0.212 709 L C 2.985 179.940 176.870 0.142 0.000 1.087 709 L CA 1.645 56.499 54.840 0.024 0.000 0.757 709 L CB -0.415 41.454 42.059 -0.317 0.000 0.896 709 L HN 0.391 nan 8.230 nan 0.000 0.434 710 L N -0.912 120.348 121.223 0.061 0.000 2.083 710 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 710 L C 2.742 179.662 176.870 0.083 0.000 1.083 710 L CA 1.058 55.942 54.840 0.074 0.000 0.752 710 L CB -0.415 41.593 42.059 -0.084 0.000 0.899 710 L HN 0.278 nan 8.230 nan 0.000 0.433 711 E N 0.268 120.478 120.200 0.018 0.000 2.051 711 E HA -0.106 4.242 4.350 -0.002 0.000 0.189 711 E C 2.312 178.882 176.600 -0.050 0.000 0.979 711 E CA 0.884 57.279 56.400 -0.008 0.000 0.803 711 E CB -0.036 29.642 29.700 -0.037 0.000 0.761 711 E HN 0.438 nan 8.360 nan 0.000 0.451 712 I N 0.065 120.560 120.570 -0.126 0.000 2.151 712 I HA -0.284 3.885 4.170 -0.002 0.000 0.243 712 I C 1.376 177.195 176.117 -0.496 0.000 1.080 712 I CA 1.395 62.470 61.300 -0.375 0.000 1.339 712 I CB -0.255 37.398 38.000 -0.579 0.000 1.039 712 I HN 0.003 nan 8.210 nan 0.000 0.409 713 F N 0.816 120.808 119.950 0.069 0.000 2.639 713 F HA 0.221 4.747 4.527 -0.002 0.000 0.300 713 F C 0.468 176.383 175.800 0.192 0.000 1.109 713 F CA -0.500 57.575 58.000 0.124 0.000 1.335 713 F CB -0.008 39.070 39.000 0.130 0.000 1.014 713 F HN -0.181 nan 8.300 nan 0.000 0.537 714 K N 1.412 121.955 120.400 0.240 0.000 3.490 714 K HA -0.206 4.113 4.320 -0.002 0.000 0.273 714 K C -0.342 176.497 176.600 0.400 0.000 0.916 714 K CA 0.542 56.988 56.287 0.264 0.000 0.718 714 K CB -1.862 30.760 32.500 0.202 0.000 1.477 714 K HN 0.466 nan 8.250 nan 0.000 0.452 715 I N 2.991 123.761 120.570 0.333 0.000 2.379 715 I HA 0.084 4.253 4.170 -0.002 0.000 0.290 715 I C -1.236 175.047 176.117 0.276 0.000 1.063 715 I CA -1.915 59.601 61.300 0.360 0.000 1.351 715 I CB 0.678 38.931 38.000 0.423 0.000 1.410 715 I HN 0.005 nan 8.210 nan 0.000 0.505 716 P HA 0.072 nan 4.420 nan 0.000 0.271 716 P C 0.463 177.923 177.300 0.267 0.000 1.220 716 P CA -0.103 63.138 63.100 0.235 0.000 0.768 716 P CB 1.049 32.867 31.700 0.197 0.000 0.848 717 T N 1.687 116.375 114.554 0.224 0.000 2.746 717 T HA -0.185 4.164 4.350 -0.002 0.000 0.267 717 T C 1.741 176.597 174.700 0.261 0.000 1.039 717 T CA 1.604 63.862 62.100 0.263 0.000 1.142 717 T CB -0.293 68.706 68.868 0.219 0.000 0.866 717 T HN 0.434 nan 8.240 nan 0.000 0.444 718 Q N 1.464 121.380 119.800 0.192 0.000 1.975 718 Q HA -0.169 4.170 4.340 -0.002 0.000 0.205 718 Q C 2.332 178.457 176.000 0.209 0.000 0.990 718 Q CA 1.904 57.803 55.803 0.161 0.000 0.845 718 Q CB -0.517 28.291 28.738 0.117 0.000 0.913 718 Q HN 0.461 nan 8.270 nan 0.000 0.420 719 Q N -0.777 119.168 119.800 0.242 0.000 2.181 719 Q HA -0.113 4.226 4.340 -0.002 0.000 0.205 719 Q C 1.767 177.985 176.000 0.363 0.000 0.980 719 Q CA 1.559 57.539 55.803 0.295 0.000 0.862 719 Q CB -0.450 28.466 28.738 0.298 0.000 0.905 719 Q HN 0.434 nan 8.270 nan 0.000 0.429 720 F N 0.147 120.214 119.950 0.195 0.000 2.075 720 F HA -0.254 4.272 4.527 -0.002 0.000 0.297 720 F C 1.791 177.647 175.800 0.093 0.000 1.113 720 F CA 1.313 59.312 58.000 -0.000 0.000 1.218 720 F CB -0.065 38.941 39.000 0.010 0.000 0.984 720 F HN 0.047 nan 8.300 nan 0.000 0.472 721 M N 0.563 120.332 119.600 0.282 0.000 2.086 721 M HA -0.212 4.267 4.480 -0.002 0.000 0.261 721 M C 1.942 178.264 176.300 0.036 0.000 1.067 721 M CA 1.358 56.732 55.300 0.124 0.000 1.116 721 M CB -1.838 30.827 32.600 0.108 0.000 1.348 721 M HN 0.169 nan 8.290 nan 0.000 0.407 722 N N 0.130 118.898 118.700 0.114 0.000 2.036 722 N HA -0.245 4.494 4.740 -0.002 0.000 0.199 722 N C 1.725 177.260 175.510 0.041 0.000 1.036 722 N CA 1.704 54.854 53.050 0.167 0.000 0.870 722 N CB -0.931 37.737 38.487 0.303 0.000 1.055 722 N HN 0.418 nan 8.380 nan 0.000 0.436 723 Y N 0.363 120.553 120.300 -0.183 0.000 2.145 723 Y HA -0.125 4.424 4.550 -0.002 0.000 0.286 723 Y C 2.005 177.467 175.900 -0.731 0.000 1.145 723 Y CA 1.386 59.073 58.100 -0.688 0.000 1.148 723 Y CB -0.670 37.448 38.460 -0.569 0.000 0.981 723 Y HN -0.041 nan 8.280 nan 0.000 0.507 724 F N 0.209 119.779 119.950 -0.633 0.000 2.325 724 F HA -0.094 4.432 4.527 -0.002 0.000 0.299 724 F C 2.320 177.847 175.800 -0.455 0.000 1.090 724 F CA 0.983 58.574 58.000 -0.681 0.000 1.392 724 F CB -0.358 38.207 39.000 -0.725 0.000 1.053 724 F HN -0.041 nan 8.300 nan 0.000 0.521 725 R N 0.209 120.590 120.500 -0.198 0.000 2.062 725 R HA -0.068 4.271 4.340 -0.002 0.000 0.231 725 R C 2.440 178.645 176.300 -0.157 0.000 1.136 725 R CA 1.337 57.366 56.100 -0.118 0.000 0.948 725 R CB -1.340 28.925 30.300 -0.058 0.000 0.845 725 R HN 0.284 nan 8.270 nan 0.000 0.430 726 A N 1.324 123.984 122.820 -0.267 0.000 1.972 726 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 726 A C 2.216 179.641 177.584 -0.264 0.000 1.169 726 A CA 1.072 52.955 52.037 -0.257 0.000 0.635 726 A CB -0.485 18.274 19.000 -0.401 0.000 0.810 726 A HN 0.221 nan 8.150 nan 0.000 0.446 727 L N 0.091 121.005 121.223 -0.515 0.000 2.046 727 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 727 L C 2.215 179.169 176.870 0.139 0.000 1.077 727 L CA 2.382 57.004 54.840 -0.364 0.000 0.747 727 L CB -0.553 41.106 42.059 -0.667 0.000 0.896 727 L HN 0.527 nan 8.230 nan 0.000 0.432 728 E N -0.398 119.843 120.200 0.069 0.000 2.038 728 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 728 E C 1.812 178.525 176.600 0.188 0.000 1.000 728 E CA 1.405 57.900 56.400 0.158 0.000 0.803 728 E CB -0.338 29.373 29.700 0.018 0.000 0.750 728 E HN 0.538 nan 8.360 nan 0.000 0.448 729 N N 0.482 119.234 118.700 0.086 0.000 2.334 729 N HA -0.134 4.605 4.740 -0.002 0.000 0.187 729 N C 1.731 177.267 175.510 0.043 0.000 1.016 729 N CA 1.238 54.323 53.050 0.059 0.000 0.879 729 N CB -0.509 37.997 38.487 0.032 0.000 0.965 729 N HN 0.251 nan 8.380 nan 0.000 0.438 730 G N -1.132 107.712 108.800 0.073 0.000 2.572 730 G HA2 -0.129 3.829 3.960 -0.002 0.000 0.216 730 G HA3 -0.129 3.829 3.960 -0.002 0.000 0.216 730 G C -0.001 174.611 174.900 -0.480 0.000 1.133 730 G CA -0.085 44.827 45.100 -0.313 0.000 0.791 730 G HN 0.251 nan 8.290 nan 0.000 0.538 731 Y N 1.753 121.958 120.300 -0.159 0.000 2.436 731 Y HA 0.315 4.864 4.550 -0.002 0.000 0.343 731 Y C 1.193 177.050 175.900 -0.071 0.000 1.008 731 Y CA -0.661 57.376 58.100 -0.105 0.000 1.241 731 Y CB 0.525 38.962 38.460 -0.038 0.000 1.153 731 Y HN -0.030 nan 8.280 nan 0.000 0.521 732 R N 1.295 121.821 120.500 0.043 0.000 2.734 732 R HA -0.027 4.312 4.340 -0.002 0.000 0.266 732 R C -0.280 176.062 176.300 0.070 0.000 1.044 732 R CA -0.320 55.804 56.100 0.039 0.000 1.128 732 R CB 0.335 30.653 30.300 0.031 0.000 1.010 732 R HN 0.576 nan 8.270 nan 0.000 0.461 733 D N 3.347 123.773 120.400 0.043 0.000 2.619 733 D HA 0.121 4.760 4.640 -0.002 0.000 0.224 733 D C -0.215 176.106 176.300 0.035 0.000 1.133 733 D CA -0.202 53.820 54.000 0.037 0.000 1.017 733 D CB -0.372 40.442 40.800 0.023 0.000 1.077 733 D HN 0.392 nan 8.370 nan 0.000 0.503 734 I N -1.516 119.081 120.570 0.045 0.000 3.100 734 I HA 0.582 4.751 4.170 -0.002 0.000 0.312 734 I C -1.513 174.622 176.117 0.031 0.000 1.063 734 I CA -2.277 59.047 61.300 0.039 0.000 1.031 734 I CB 1.741 39.773 38.000 0.053 0.000 1.243 734 I HN -0.228 nan 8.210 nan 0.000 0.483 735 P HA -0.191 nan 4.420 nan 0.000 0.218 735 P C 0.623 177.967 177.300 0.072 0.000 1.148 735 P CA 1.819 64.931 63.100 0.020 0.000 0.822 735 P CB 0.151 31.841 31.700 -0.015 0.000 0.784 736 Y N -1.071 119.128 120.300 -0.168 0.000 3.011 736 Y HA 0.196 4.745 4.550 -0.002 0.000 0.231 736 Y C 1.418 177.112 175.900 -0.343 0.000 0.983 736 Y CA 0.039 57.966 58.100 -0.289 0.000 1.429 736 Y CB -0.379 37.731 38.460 -0.584 0.000 1.491 736 Y HN -0.177 nan 8.280 nan 0.000 0.444 737 H N 2.845 121.753 119.070 -0.270 0.000 3.563 737 H HA 0.176 4.731 4.556 -0.002 0.000 0.219 737 H C -0.917 174.397 175.328 -0.023 0.000 1.771 737 H CA 0.445 56.301 56.048 -0.319 0.000 1.458 737 H CB -1.490 27.915 29.762 -0.595 0.000 1.796 737 H HN 0.471 nan 8.280 nan 0.000 0.652 738 N N -0.940 117.775 118.700 0.025 0.000 2.577 738 N HA 0.181 4.920 4.740 -0.002 0.000 0.285 738 N C 1.035 176.421 175.510 -0.207 0.000 1.309 738 N CA -1.092 52.001 53.050 0.071 0.000 0.798 738 N CB 0.966 39.471 38.487 0.029 0.000 1.463 738 N HN 0.035 nan 8.380 nan 0.000 0.518 739 R N -0.238 120.070 120.500 -0.319 0.000 2.185 739 R HA -0.076 4.263 4.340 -0.002 0.000 0.247 739 R C 1.193 177.270 176.300 -0.372 0.000 1.159 739 R CA 1.577 57.325 56.100 -0.586 0.000 0.988 739 R CB -1.003 29.126 30.300 -0.285 0.000 0.871 739 R HN 0.571 nan 8.270 nan 0.000 0.458 740 I N 0.411 120.869 120.570 -0.188 0.000 2.353 740 I HA -0.207 3.962 4.170 -0.002 0.000 0.248 740 I C 2.647 178.737 176.117 -0.045 0.000 1.119 740 I CA 1.493 62.730 61.300 -0.105 0.000 1.417 740 I CB -0.412 37.564 38.000 -0.040 0.000 1.078 740 I HN 0.248 nan 8.210 nan 0.000 0.421 741 H N 1.612 120.563 119.070 -0.200 0.000 2.321 741 H HA -0.118 4.436 4.556 -0.002 0.000 0.300 741 H C 2.140 177.276 175.328 -0.319 0.000 1.087 741 H CA 1.745 57.531 56.048 -0.437 0.000 1.319 741 H CB -0.146 29.195 29.762 -0.703 0.000 1.379 741 H HN 0.247 nan 8.280 nan 0.000 0.501 742 A N -0.272 122.262 122.820 -0.477 0.000 1.873 742 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 742 A C 2.560 179.959 177.584 -0.308 0.000 1.193 742 A CA 2.538 54.322 52.037 -0.422 0.000 0.629 742 A CB -1.312 17.299 19.000 -0.648 0.000 0.826 742 A HN 0.600 nan 8.150 nan 0.000 0.447 743 T N -0.373 114.015 114.554 -0.277 0.000 2.759 743 T HA -0.170 4.178 4.350 -0.002 0.000 0.269 743 T C 1.652 176.280 174.700 -0.119 0.000 1.042 743 T CA 1.781 63.774 62.100 -0.179 0.000 1.140 743 T CB -0.435 68.344 68.868 -0.149 0.000 0.864 743 T HN 0.659 nan 8.240 nan 0.000 0.455 744 D N 0.676 120.983 120.400 -0.154 0.000 2.097 744 D HA -0.077 4.562 4.640 -0.002 0.000 0.197 744 D C 2.084 178.304 176.300 -0.133 0.000 0.984 744 D CA 0.706 54.644 54.000 -0.104 0.000 0.826 744 D CB -0.267 40.439 40.800 -0.158 0.000 0.973 744 D HN 0.189 nan 8.370 nan 0.000 0.460 745 V N 0.695 120.435 119.914 -0.290 0.000 2.343 745 V HA -0.187 3.932 4.120 -0.002 0.000 0.247 745 V C 2.527 178.546 176.094 -0.124 0.000 1.051 745 V CA 1.477 63.618 62.300 -0.265 0.000 1.036 745 V CB -0.674 30.876 31.823 -0.455 0.000 0.654 745 V HN 0.289 nan 8.190 nan 0.000 0.451 746 L N 0.249 121.411 121.223 -0.102 0.000 2.012 746 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 746 L C 2.533 179.398 176.870 -0.009 0.000 1.073 746 L CA 2.470 57.283 54.840 -0.045 0.000 0.748 746 L CB -1.226 40.784 42.059 -0.082 0.000 0.891 746 L HN 0.534 nan 8.230 nan 0.000 0.431 747 H N -0.330 118.693 119.070 -0.079 0.000 2.387 747 H HA -0.137 4.418 4.556 -0.002 0.000 0.299 747 H C 1.852 177.306 175.328 0.210 0.000 1.099 747 H CA 1.638 57.688 56.048 0.003 0.000 1.315 747 H CB 0.169 29.891 29.762 -0.067 0.000 1.380 747 H HN 0.511 nan 8.280 nan 0.000 0.513 748 A N 1.148 124.001 122.820 0.054 0.000 1.858 748 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 748 A C 2.873 180.576 177.584 0.198 0.000 1.190 748 A CA 2.499 54.614 52.037 0.130 0.000 0.617 748 A CB -1.160 17.897 19.000 0.095 0.000 0.827 748 A HN 0.401 nan 8.150 nan 0.000 0.443 749 V N -3.609 116.384 119.914 0.131 0.000 2.407 749 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 749 V C 2.245 178.468 176.094 0.216 0.000 1.055 749 V CA 1.816 64.221 62.300 0.174 0.000 1.049 749 V CB -1.514 30.432 31.823 0.204 0.000 0.662 749 V HN 0.750 nan 8.190 nan 0.000 0.455 750 W N 0.367 121.576 121.300 -0.151 0.000 2.358 750 W HA -0.183 4.476 4.660 -0.002 0.000 0.303 750 W C 2.473 178.915 176.519 -0.128 0.000 1.208 750 W CA 1.800 58.942 57.345 -0.338 0.000 1.274 750 W CB -0.607 28.543 29.460 -0.516 0.000 1.138 750 W HN 0.351 nan 8.180 nan 0.000 0.515 751 Y N 0.616 120.752 120.300 -0.274 0.000 2.133 751 Y HA -0.214 4.335 4.550 -0.002 0.000 0.287 751 Y C 2.405 178.148 175.900 -0.262 0.000 1.134 751 Y CA 2.611 60.436 58.100 -0.458 0.000 1.133 751 Y CB -0.789 37.602 38.460 -0.115 0.000 0.987 751 Y HN -0.114 nan 8.280 nan 0.000 0.502 752 L N -0.427 120.857 121.223 0.101 0.000 2.187 752 L HA -0.202 4.137 4.340 -0.002 0.000 0.213 752 L C 1.787 178.639 176.870 -0.030 0.000 1.100 752 L CA 1.887 56.765 54.840 0.063 0.000 0.765 752 L CB -0.843 41.315 42.059 0.163 0.000 0.904 752 L HN 0.408 nan 8.230 nan 0.000 0.437 753 T N -6.593 107.928 114.554 -0.055 0.000 3.243 753 T HA 0.190 4.539 4.350 -0.002 0.000 0.264 753 T C 0.871 175.474 174.700 -0.161 0.000 1.000 753 T CA 0.087 62.163 62.100 -0.039 0.000 0.901 753 T CB 0.634 69.562 68.868 0.101 0.000 1.083 753 T HN 0.043 nan 8.240 nan 0.000 0.559 754 T N 0.312 114.657 114.554 -0.348 0.000 3.336 754 T HA 0.248 4.597 4.350 -0.002 0.000 0.273 754 T C 0.443 174.863 174.700 -0.467 0.000 0.932 754 T CA -0.378 61.460 62.100 -0.437 0.000 0.995 754 T CB 0.499 68.928 68.868 -0.732 0.000 1.213 754 T HN 0.186 nan 8.240 nan 0.000 0.502 755 R N 2.223 122.345 120.500 -0.630 0.000 2.679 755 R HA 0.346 4.685 4.340 -0.002 0.000 0.269 755 R C -2.764 173.312 176.300 -0.374 0.000 1.076 755 R CA -2.220 53.527 56.100 -0.589 0.000 1.160 755 R CB -0.861 28.893 30.300 -0.910 0.000 1.054 755 R HN 0.184 nan 8.270 nan 0.000 0.507 756 P HA -0.013 nan 4.420 nan 0.000 0.265 756 P C -0.703 176.525 177.300 -0.119 0.000 1.193 756 P CA 0.255 63.223 63.100 -0.220 0.000 0.765 756 P CB 0.515 31.953 31.700 -0.438 0.000 0.823 757 V N 6.498 126.411 119.914 -0.002 0.000 2.407 757 V HA 0.299 4.418 4.120 -0.002 0.000 0.291 757 V C -2.238 173.826 176.094 -0.051 0.000 1.018 757 V CA -2.275 59.991 62.300 -0.056 0.000 0.842 757 V CB 1.827 33.581 31.823 -0.114 0.000 0.996 757 V HN 0.450 nan 8.190 nan 0.000 0.426 758 P HA 0.133 nan 4.420 nan 0.000 0.262 758 P C 0.991 178.014 177.300 -0.462 0.000 1.182 758 P CA 1.274 63.840 63.100 -0.891 0.000 0.761 758 P CB 0.533 31.308 31.700 -1.541 0.000 0.795 759 G N 2.307 111.036 108.800 -0.117 0.000 2.233 759 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.270 759 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.270 759 G C -0.111 174.808 174.900 0.032 0.000 1.011 759 G CA -0.209 44.958 45.100 0.111 0.000 0.762 759 G HN 0.565 nan 8.290 nan 0.000 0.511 760 L N 0.587 121.805 121.223 -0.010 0.000 2.281 760 L HA 0.523 4.862 4.340 -0.002 0.000 0.285 760 L C 0.748 177.619 176.870 0.002 0.000 1.074 760 L CA -0.598 54.242 54.840 -0.000 0.000 0.817 760 L CB 1.103 43.136 42.059 -0.043 0.000 1.168 760 L HN 0.386 nan 8.230 nan 0.000 0.434 761 Q N 3.179 123.000 119.800 0.036 0.000 2.361 761 Q HA 0.026 4.365 4.340 -0.002 0.000 0.276 761 Q C -0.303 175.661 176.000 -0.060 0.000 1.022 761 Q CA 0.033 55.849 55.803 0.021 0.000 0.898 761 Q CB 0.760 29.547 28.738 0.081 0.000 1.246 761 Q HN 0.604 nan 8.270 nan 0.000 0.410 762 Q N 2.531 122.290 119.800 -0.069 0.000 2.242 762 Q HA 0.175 4.514 4.340 -0.002 0.000 0.246 762 Q C -0.006 175.916 176.000 -0.130 0.000 0.883 762 Q CA 0.063 55.789 55.803 -0.128 0.000 0.984 762 Q CB -0.070 28.608 28.738 -0.100 0.000 1.096 762 Q HN 0.721 nan 8.270 nan 0.000 0.452 763 I N 0.422 120.942 120.570 -0.084 0.000 2.886 763 I HA 0.342 4.511 4.170 -0.002 0.000 0.293 763 I C 0.569 176.642 176.117 -0.073 0.000 1.157 763 I CA 1.396 62.679 61.300 -0.027 0.000 1.472 763 I CB -1.972 36.086 38.000 0.097 0.000 1.492 763 I HN 0.681 nan 8.210 nan 0.000 0.652 764 H N 0.785 119.780 119.070 -0.126 0.000 2.942 764 H HA 0.647 5.202 4.556 -0.002 0.000 0.219 764 H C 0.589 175.699 175.328 -0.364 0.000 1.293 764 H CA -0.253 55.664 56.048 -0.219 0.000 1.176 764 H CB -1.046 28.582 29.762 -0.223 0.000 1.785 764 H HN 2.290 nan 8.280 nan 0.000 0.370 765 N N 0.000 118.329 118.700 -0.619 0.000 2.291 765 N HA 0.492 5.231 4.740 -0.002 0.000 0.281 765 N C 0.938 176.178 175.510 -0.449 0.000 1.388 765 N CA 1.802 54.501 53.050 -0.585 0.000 0.920 765 N CB -0.298 37.665 38.487 -0.873 0.000 1.276 765 N HN 2.018 nan 8.380 nan 0.000 0.493 777 G N -0.373 108.395 108.800 -0.055 0.000 3.181 777 G HA2 0.219 4.178 3.960 -0.002 0.000 0.219 777 G HA3 0.219 4.178 3.960 -0.002 0.000 0.219 777 G C 0.256 175.101 174.900 -0.090 0.000 1.182 777 G CA -0.134 44.928 45.100 -0.063 0.000 0.791 777 G HN 0.195 nan 8.290 nan 0.000 0.537 778 R N -0.122 120.319 120.500 -0.097 0.000 2.562 778 R HA 0.475 4.814 4.340 -0.002 0.000 0.298 778 R C -0.605 175.594 176.300 -0.169 0.000 0.961 778 R CA -0.771 55.255 56.100 -0.125 0.000 0.881 778 R CB 2.079 32.320 30.300 -0.098 0.000 1.159 778 R HN 0.071 nan 8.270 nan 0.000 0.450 779 I N 2.080 122.507 120.570 -0.239 0.000 2.474 779 I HA 0.016 4.185 4.170 -0.002 0.000 0.287 779 I C 0.582 176.430 176.117 -0.449 0.000 1.048 779 I CA -0.129 60.960 61.300 -0.351 0.000 1.383 779 I CB 0.575 38.313 38.000 -0.437 0.000 1.412 779 I HN 0.398 nan 8.210 nan 0.000 0.531 780 N N 5.592 124.094 118.700 -0.330 0.000 2.678 780 N HA 0.084 4.823 4.740 -0.002 0.000 0.231 780 N C 0.590 175.993 175.510 -0.179 0.000 1.038 780 N CA -0.275 52.642 53.050 -0.221 0.000 0.932 780 N CB 0.349 38.770 38.487 -0.111 0.000 1.176 780 N HN 0.505 nan 8.380 nan 0.000 0.511 781 H N 1.448 120.522 119.070 0.007 0.000 2.568 781 H HA 0.020 4.575 4.556 -0.002 0.000 0.275 781 H C 1.476 176.822 175.328 0.030 0.000 1.028 781 H CA 0.643 56.707 56.048 0.028 0.000 1.173 781 H CB 0.133 29.917 29.762 0.037 0.000 1.335 781 H HN 0.605 nan 8.280 nan 0.000 0.614 782 G N -0.270 108.586 108.800 0.094 0.000 2.796 782 G HA2 0.073 4.032 3.960 -0.002 0.000 0.210 782 G HA3 0.073 4.032 3.960 -0.002 0.000 0.210 782 G C 0.976 175.910 174.900 0.058 0.000 1.146 782 G CA 0.205 45.349 45.100 0.073 0.000 0.779 782 G HN 0.466 nan 8.290 nan 0.000 0.535 783 R N 0.537 121.062 120.500 0.042 0.000 2.393 783 R HA 0.706 5.045 4.340 -0.002 0.000 0.310 783 R C -0.523 175.812 176.300 0.058 0.000 0.968 783 R CA -0.792 55.335 56.100 0.044 0.000 0.867 783 R CB 0.242 30.553 30.300 0.019 0.000 1.124 783 R HN 0.213 nan 8.270 nan 0.000 0.450 784 I N 2.828 123.454 120.570 0.093 0.000 2.363 784 I HA 0.333 4.502 4.170 -0.002 0.000 0.292 784 I C 1.000 177.183 176.117 0.109 0.000 1.075 784 I CA -0.229 61.126 61.300 0.092 0.000 1.333 784 I CB 1.367 39.445 38.000 0.129 0.000 1.415 784 I HN 0.861 nan 8.210 nan 0.000 0.502 785 A N 7.149 129.968 122.820 -0.003 0.000 2.371 785 A HA 0.538 4.857 4.320 -0.002 0.000 0.257 785 A C -1.102 176.418 177.584 -0.107 0.000 1.089 785 A CA 0.049 52.079 52.037 -0.012 0.000 0.794 785 A CB 0.246 19.151 19.000 -0.158 0.000 1.029 785 A HN 0.594 nan 8.150 nan 0.000 0.488 786 Y N 0.675 120.954 120.300 -0.034 0.000 2.391 786 Y HA 0.469 5.018 4.550 -0.002 0.000 0.341 786 Y C 0.486 176.367 175.900 -0.031 0.000 0.965 786 Y CA -0.728 57.358 58.100 -0.023 0.000 1.067 786 Y CB 1.610 40.049 38.460 -0.035 0.000 1.199 786 Y HN 0.766 nan 8.280 nan 0.000 0.450 787 I N -0.238 120.385 120.570 0.089 0.000 2.834 787 I HA 0.771 4.940 4.170 -0.002 0.000 0.305 787 I C -0.066 176.088 176.117 0.062 0.000 1.008 787 I CA -0.406 60.931 61.300 0.062 0.000 1.273 787 I CB 1.761 39.801 38.000 0.067 0.000 1.432 787 I HN 0.487 nan 8.210 nan 0.000 0.557 788 S N 2.627 118.353 115.700 0.043 0.000 2.668 788 S HA 0.314 4.783 4.470 -0.002 0.000 0.277 788 S C -0.634 173.984 174.600 0.031 0.000 1.170 788 S CA -0.555 57.657 58.200 0.019 0.000 0.994 788 S CB 1.309 64.513 63.200 0.006 0.000 1.051 788 S HN 0.885 nan 8.310 nan 0.000 0.484 789 S N 3.414 119.121 115.700 0.012 0.000 2.533 789 S HA 0.239 4.708 4.470 -0.002 0.000 0.282 789 S C 1.078 175.704 174.600 0.045 0.000 1.304 789 S CA -0.101 58.129 58.200 0.050 0.000 1.063 789 S CB 0.348 63.524 63.200 -0.041 0.000 0.881 789 S HN 0.784 nan 8.310 nan 0.000 0.493 790 K N 2.403 122.859 120.400 0.094 0.000 2.305 790 K HA -0.002 4.317 4.320 -0.002 0.000 0.199 790 K C 1.814 178.462 176.600 0.080 0.000 1.047 790 K CA 0.947 57.282 56.287 0.080 0.000 0.976 790 K CB -0.015 32.549 32.500 0.105 0.000 0.765 790 K HN 0.700 nan 8.250 nan 0.000 0.474 791 S N 0.148 115.914 115.700 0.109 0.000 2.650 791 S HA 0.050 4.519 4.470 -0.002 0.000 0.219 791 S C 0.619 175.237 174.600 0.031 0.000 0.960 791 S CA -0.214 58.045 58.200 0.099 0.000 0.925 791 S CB -1.099 62.214 63.200 0.188 0.000 0.775 791 S HN 0.414 nan 8.310 nan 0.000 0.525 792 C N -0.527 118.761 119.300 -0.019 0.000 3.216 792 C HA 0.854 5.313 4.460 -0.002 0.000 0.346 792 C C -1.146 173.793 174.990 -0.085 0.000 1.384 792 C CA -0.229 58.745 59.018 -0.074 0.000 1.208 792 C CB 1.015 28.663 27.740 -0.153 0.000 1.483 792 C HN 0.859 nan 8.230 nan 0.000 0.453 793 S N 0.849 116.486 115.700 -0.106 0.000 2.558 793 S HA 0.496 4.965 4.470 -0.002 0.000 0.277 793 S C -1.713 172.817 174.600 -0.117 0.000 1.143 793 S CA -0.613 57.531 58.200 -0.093 0.000 0.865 793 S CB 0.734 63.902 63.200 -0.053 0.000 1.102 793 S HN 1.064 nan 8.310 nan 0.000 0.454 794 N N 2.704 121.348 118.700 -0.094 0.000 2.411 794 N HA 0.251 4.990 4.740 -0.002 0.000 0.265 794 N C -0.472 175.009 175.510 -0.049 0.000 1.266 794 N CA 0.217 53.221 53.050 -0.077 0.000 0.889 794 N CB 0.536 39.040 38.487 0.028 0.000 1.069 794 N HN 0.722 nan 8.380 nan 0.000 0.476 795 P HA -0.223 nan 4.420 nan 0.000 0.217 795 P C 0.063 177.432 177.300 0.114 0.000 1.162 795 P CA 2.282 65.358 63.100 -0.040 0.000 0.901 795 P CB -0.011 31.630 31.700 -0.099 0.000 0.793 796 D N -6.405 114.154 120.400 0.264 0.000 3.057 796 D HA 0.485 5.124 4.640 -0.002 0.000 0.328 796 D C 1.116 177.527 176.300 0.185 0.000 1.317 796 D CA 0.349 54.464 54.000 0.190 0.000 0.973 796 D CB -0.262 40.645 40.800 0.179 0.000 1.424 796 D HN 0.113 nan 8.370 nan 0.000 0.569 797 E N -0.764 119.500 120.200 0.107 0.000 2.418 797 E HA 0.106 4.455 4.350 -0.002 0.000 0.197 797 E C 1.965 178.609 176.600 0.075 0.000 1.026 797 E CA 1.514 57.957 56.400 0.071 0.000 0.862 797 E CB -1.344 28.373 29.700 0.030 0.000 0.799 797 E HN 0.617 nan 8.360 nan 0.000 0.518 798 S N -1.031 114.722 115.700 0.090 0.000 2.522 798 S HA 0.300 4.769 4.470 -0.002 0.000 0.227 798 S C 0.546 175.151 174.600 0.008 0.000 0.986 798 S CA 0.223 58.464 58.200 0.068 0.000 0.929 798 S CB -0.262 62.959 63.200 0.036 0.000 0.769 798 S HN 0.478 nan 8.310 nan 0.000 0.529 799 Y N -0.076 120.318 120.300 0.158 0.000 2.446 799 Y HA 0.602 5.151 4.550 -0.002 0.000 0.338 799 Y C 0.613 176.500 175.900 -0.021 0.000 1.055 799 Y CA -0.870 57.254 58.100 0.039 0.000 1.101 799 Y CB 2.099 40.555 38.460 -0.007 0.000 1.221 799 Y HN 0.089 nan 8.280 nan 0.000 0.460 800 G N 0.301 109.163 108.800 0.103 0.000 2.667 800 G HA2 0.543 4.502 3.960 -0.002 0.000 0.298 800 G HA3 0.543 4.502 3.960 -0.002 0.000 0.298 800 G C -1.490 173.373 174.900 -0.062 0.000 1.377 800 G CA -0.892 44.204 45.100 -0.006 0.000 0.964 800 G HN 0.946 nan 8.290 nan 0.000 0.493 801 C N 1.463 120.696 119.300 -0.112 0.000 2.529 801 C HA 0.670 5.129 4.460 -0.002 0.000 0.329 801 C C 1.531 176.407 174.990 -0.190 0.000 1.194 801 C CA -0.873 58.053 59.018 -0.152 0.000 1.779 801 C CB 0.916 28.558 27.740 -0.163 0.000 2.322 801 C HN 0.555 nan 8.230 nan 0.000 0.500 802 L N 2.959 124.070 121.223 -0.187 0.000 2.079 802 L HA -0.105 4.234 4.340 -0.002 0.000 0.210 802 L C 2.890 179.649 176.870 -0.184 0.000 1.081 802 L CA 2.656 57.364 54.840 -0.220 0.000 0.752 802 L CB -0.735 41.265 42.059 -0.098 0.000 0.896 802 L HN 1.022 nan 8.230 nan 0.000 0.433 803 S N -2.985 112.649 115.700 -0.111 0.000 2.493 803 S HA -0.123 4.346 4.470 -0.002 0.000 0.243 803 S C 1.832 176.444 174.600 0.020 0.000 0.991 803 S CA 1.250 59.429 58.200 -0.036 0.000 0.957 803 S CB -0.432 62.752 63.200 -0.026 0.000 0.756 803 S HN 0.376 nan 8.310 nan 0.000 0.521 804 S N 1.487 117.139 115.700 -0.081 0.000 2.548 804 S HA 0.240 4.709 4.470 -0.002 0.000 0.215 804 S C 1.209 175.713 174.600 -0.161 0.000 0.976 804 S CA -0.110 58.027 58.200 -0.106 0.000 0.908 804 S CB -0.200 62.896 63.200 -0.172 0.000 0.781 804 S HN 0.743 nan 8.310 nan 0.000 0.519 805 N N 0.121 118.691 118.700 -0.217 0.000 2.332 805 N HA 0.294 5.032 4.740 -0.002 0.000 0.190 805 N C -0.413 175.129 175.510 0.053 0.000 1.117 805 N CA 0.226 53.084 53.050 -0.320 0.000 0.883 805 N CB 0.829 38.542 38.487 -1.290 0.000 1.089 805 N HN 0.232 nan 8.380 nan 0.000 0.480 806 I N 3.462 124.066 120.570 0.057 0.000 2.355 806 I HA 0.302 4.471 4.170 -0.002 0.000 0.288 806 I C -2.275 173.782 176.117 -0.099 0.000 0.999 806 I CA -2.316 59.030 61.300 0.076 0.000 1.163 806 I CB 1.553 39.587 38.000 0.057 0.000 1.316 806 I HN -0.219 nan 8.210 nan 0.000 0.454 807 P HA -0.078 nan 4.420 nan 0.000 0.267 807 P C 0.596 177.691 177.300 -0.342 0.000 1.201 807 P CA 0.102 62.722 63.100 -0.800 0.000 0.775 807 P CB 0.986 32.354 31.700 -0.554 0.000 0.854 808 A N 2.882 125.530 122.820 -0.287 0.000 1.892 808 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 808 A C 2.143 179.795 177.584 0.114 0.000 1.188 808 A CA 2.054 54.080 52.037 -0.019 0.000 0.631 808 A CB -1.657 17.379 19.000 0.060 0.000 0.822 808 A HN 0.565 nan 8.150 nan 0.000 0.447 809 L N -0.279 121.069 121.223 0.208 0.000 2.081 809 L HA -0.213 4.126 4.340 -0.002 0.000 0.212 809 L C 2.234 179.155 176.870 0.085 0.000 1.080 809 L CA 2.586 57.530 54.840 0.173 0.000 0.754 809 L CB -0.440 41.735 42.059 0.193 0.000 0.893 809 L HN 0.542 nan 8.230 nan 0.000 0.433 810 E N -0.944 119.263 120.200 0.012 0.000 2.107 810 E HA -0.159 4.190 4.350 -0.002 0.000 0.191 810 E C 2.253 178.786 176.600 -0.110 0.000 0.982 810 E CA 1.210 57.595 56.400 -0.025 0.000 0.809 810 E CB -0.134 29.560 29.700 -0.010 0.000 0.756 810 E HN 0.495 nan 8.360 nan 0.000 0.459 811 L N 0.341 121.449 121.223 -0.191 0.000 2.072 811 L HA -0.114 4.225 4.340 -0.002 0.000 0.205 811 L C 2.614 179.072 176.870 -0.686 0.000 1.079 811 L CA 0.822 55.385 54.840 -0.462 0.000 0.752 811 L CB -0.294 41.486 42.059 -0.466 0.000 0.906 811 L HN 0.272 nan 8.230 nan 0.000 0.436 812 M N -0.049 119.354 119.600 -0.328 0.000 2.149 812 M HA -0.224 4.255 4.480 -0.002 0.000 0.261 812 M C 2.276 178.702 176.300 0.209 0.000 1.064 812 M CA 2.031 57.278 55.300 -0.088 0.000 1.102 812 M CB -0.086 32.519 32.600 0.009 0.000 1.369 812 M HN 0.245 nan 8.290 nan 0.000 0.408 813 A N 0.194 123.088 122.820 0.123 0.000 1.930 813 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 813 A C 1.969 179.488 177.584 -0.109 0.000 1.175 813 A CA 1.423 53.360 52.037 -0.167 0.000 0.627 813 A CB -0.888 17.884 19.000 -0.380 0.000 0.815 813 A HN 0.574 nan 8.150 nan 0.000 0.443 814 L N -0.885 120.267 121.223 -0.118 0.000 2.017 814 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 814 L C 2.389 179.349 176.870 0.149 0.000 1.073 814 L CA 1.910 56.722 54.840 -0.047 0.000 0.745 814 L CB -0.849 41.156 42.059 -0.090 0.000 0.894 814 L HN 0.569 nan 8.230 nan 0.000 0.432 815 Y N -1.830 118.555 120.300 0.142 0.000 2.145 815 Y HA -0.247 4.302 4.550 -0.002 0.000 0.286 815 Y C 2.469 178.507 175.900 0.230 0.000 1.145 815 Y CA 0.835 59.059 58.100 0.206 0.000 1.148 815 Y CB -0.437 38.214 38.460 0.317 0.000 0.981 815 Y HN 0.000 nan 8.280 nan 0.000 0.507 816 V N 0.009 120.214 119.914 0.484 0.000 2.490 816 V HA -0.313 3.806 4.120 -0.002 0.000 0.250 816 V C 2.428 178.670 176.094 0.247 0.000 1.061 816 V CA 1.533 64.102 62.300 0.448 0.000 1.064 816 V CB -1.083 31.124 31.823 0.640 0.000 0.670 816 V HN 0.468 nan 8.190 nan 0.000 0.461 817 A N 0.113 123.015 122.820 0.136 0.000 1.897 817 A HA -0.025 4.294 4.320 -0.002 0.000 0.215 817 A C 2.465 180.120 177.584 0.118 0.000 1.181 817 A CA 1.766 53.844 52.037 0.069 0.000 0.620 817 A CB -0.760 18.235 19.000 -0.007 0.000 0.821 817 A HN 0.534 nan 8.150 nan 0.000 0.443 818 A N 0.128 123.010 122.820 0.104 0.000 1.883 818 A HA 0.073 4.392 4.320 -0.002 0.000 0.217 818 A C 2.478 180.174 177.584 0.186 0.000 1.186 818 A CA 2.292 54.362 52.037 0.054 0.000 0.624 818 A CB -1.099 17.913 19.000 0.020 0.000 0.822 818 A HN 1.163 nan 8.150 nan 0.000 0.444 819 A N -0.218 122.697 122.820 0.158 0.000 2.070 819 A HA -0.035 4.284 4.320 -0.002 0.000 0.220 819 A C 2.034 179.773 177.584 0.258 0.000 1.159 819 A CA 1.817 53.941 52.037 0.146 0.000 0.656 819 A CB -0.633 18.433 19.000 0.109 0.000 0.800 819 A HN 0.841 nan 8.150 nan 0.000 0.453 820 M N -2.088 117.661 119.600 0.248 0.000 2.306 820 M HA 0.222 4.701 4.480 -0.002 0.000 0.292 820 M C 1.365 177.760 176.300 0.159 0.000 1.018 820 M CA 0.338 55.756 55.300 0.198 0.000 1.007 820 M CB -0.269 32.338 32.600 0.012 0.000 1.510 820 M HN 0.470 nan 8.290 nan 0.000 0.537 821 H N -0.044 119.071 119.070 0.075 0.000 2.489 821 H HA -0.045 4.510 4.556 -0.002 0.000 0.295 821 H C -0.086 175.103 175.328 -0.232 0.000 1.082 821 H CA 1.465 57.507 56.048 -0.011 0.000 1.295 821 H CB -0.244 29.509 29.762 -0.015 0.000 1.380 821 H HN 0.426 nan 8.280 nan 0.000 0.548 822 D N -0.184 119.778 120.400 -0.729 0.000 2.571 822 D HA 0.003 4.642 4.640 -0.002 0.000 0.239 822 D C -0.455 175.497 176.300 -0.579 0.000 1.267 822 D CA -0.530 52.910 54.000 -0.933 0.000 0.823 822 D CB -0.388 40.187 40.800 -0.374 0.000 1.056 822 D HN 0.239 nan 8.370 nan 0.000 0.494 823 Y N 2.350 122.281 120.300 -0.615 0.000 2.895 823 Y HA -0.080 4.469 4.550 -0.002 0.000 0.334 823 Y C 0.812 176.563 175.900 -0.248 0.000 1.261 823 Y CA 0.418 58.054 58.100 -0.773 0.000 1.560 823 Y CB 0.260 38.494 38.460 -0.377 0.000 1.253 823 Y HN 0.060 nan 8.280 nan 0.000 0.582 824 D N 2.984 122.841 120.400 -0.904 0.000 2.708 824 D HA -0.318 4.321 4.640 -0.002 0.000 0.236 824 D C -0.758 175.520 176.300 -0.036 0.000 1.146 824 D CA 1.243 54.964 54.000 -0.466 0.000 0.662 824 D CB -1.714 38.833 40.800 -0.423 0.000 1.059 824 D HN 0.839 nan 8.370 nan 0.000 0.428 825 H N -0.532 118.518 119.070 -0.032 0.000 2.803 825 H HA 0.246 4.801 4.556 -0.002 0.000 0.330 825 H C -1.248 174.096 175.328 0.026 0.000 1.057 825 H CA -1.150 54.957 56.048 0.098 0.000 1.458 825 H CB 1.169 30.985 29.762 0.089 0.000 1.470 825 H HN 0.040 nan 8.280 nan 0.000 0.560 826 P HA 0.073 nan 4.420 nan 0.000 0.249 826 P C 0.434 177.841 177.300 0.177 0.000 1.229 826 P CA 1.158 64.332 63.100 0.124 0.000 0.788 826 P CB 0.495 32.198 31.700 0.006 0.000 1.072 827 G N 0.011 109.052 108.800 0.402 0.000 2.143 827 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.248 827 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.248 827 G C 0.078 175.054 174.900 0.127 0.000 0.991 827 G CA -0.121 45.099 45.100 0.201 0.000 0.689 827 G HN 0.415 nan 8.290 nan 0.000 0.522 828 R N -0.003 120.580 120.500 0.139 0.000 2.807 828 R HA 0.718 5.057 4.340 -0.002 0.000 0.276 828 R C 0.910 177.277 176.300 0.111 0.000 0.979 828 R CA 0.182 56.246 56.100 -0.059 0.000 0.928 828 R CB 1.139 31.227 30.300 -0.355 0.000 1.191 828 R HN 0.324 nan 8.270 nan 0.000 0.471 829 T N -0.960 113.653 114.554 0.099 0.000 2.816 829 T HA 0.144 4.493 4.350 -0.002 0.000 0.282 829 T C 0.923 175.715 174.700 0.154 0.000 0.993 829 T CA -0.616 61.571 62.100 0.146 0.000 0.994 829 T CB 0.721 69.653 68.868 0.105 0.000 1.025 829 T HN 0.429 nan 8.240 nan 0.000 0.529 830 N N 0.674 119.443 118.700 0.115 0.000 2.084 830 N HA -0.133 4.606 4.740 -0.002 0.000 0.190 830 N C 2.306 177.882 175.510 0.111 0.000 1.030 830 N CA 1.469 54.574 53.050 0.092 0.000 0.849 830 N CB -0.775 37.755 38.487 0.072 0.000 1.012 830 N HN 0.829 nan 8.380 nan 0.000 0.423 831 A N 1.162 124.049 122.820 0.110 0.000 1.892 831 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 831 A C 2.111 179.759 177.584 0.105 0.000 1.188 831 A CA 1.314 53.405 52.037 0.091 0.000 0.631 831 A CB -1.136 17.913 19.000 0.081 0.000 0.822 831 A HN 0.364 nan 8.150 nan 0.000 0.447 832 F N 0.503 120.458 119.950 0.008 0.000 2.065 832 F HA -0.214 4.312 4.527 -0.002 0.000 0.298 832 F C 1.997 177.801 175.800 0.007 0.000 1.112 832 F CA 2.110 60.114 58.000 0.008 0.000 1.212 832 F CB -0.322 38.687 39.000 0.014 0.000 0.975 832 F HN 0.164 nan 8.300 nan 0.000 0.476 833 L N -0.519 120.863 121.223 0.265 0.000 2.042 833 L HA -0.256 4.083 4.340 -0.002 0.000 0.210 833 L C 2.343 179.211 176.870 -0.004 0.000 1.076 833 L CA 1.163 56.081 54.840 0.131 0.000 0.749 833 L CB -0.853 41.286 42.059 0.133 0.000 0.893 833 L HN 0.089 nan 8.230 nan 0.000 0.432 834 V N -0.198 119.720 119.914 0.007 0.000 2.307 834 V HA -0.263 3.856 4.120 -0.002 0.000 0.245 834 V C 2.708 178.767 176.094 -0.058 0.000 1.045 834 V CA 1.755 64.049 62.300 -0.010 0.000 1.024 834 V CB -0.812 31.019 31.823 0.014 0.000 0.651 834 V HN 0.474 nan 8.190 nan 0.000 0.449 835 A N 0.827 123.587 122.820 -0.099 0.000 1.858 835 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 835 A C 2.385 179.850 177.584 -0.198 0.000 1.190 835 A CA 2.486 54.439 52.037 -0.140 0.000 0.617 835 A CB -1.148 17.753 19.000 -0.165 0.000 0.827 835 A HN 0.618 nan 8.150 nan 0.000 0.443 836 T N -2.785 111.568 114.554 -0.335 0.000 3.227 836 T HA -0.009 4.340 4.350 -0.002 0.000 0.257 836 T C 0.528 175.132 174.700 -0.159 0.000 1.162 836 T CA 0.530 62.440 62.100 -0.316 0.000 1.051 836 T CB -0.772 67.778 68.868 -0.531 0.000 0.953 836 T HN 0.466 nan 8.240 nan 0.000 0.535 837 N N 1.447 120.080 118.700 -0.111 0.000 2.705 837 N HA -0.145 4.594 4.740 -0.002 0.000 0.255 837 N C 0.165 175.650 175.510 -0.042 0.000 1.008 837 N CA 0.744 53.759 53.050 -0.059 0.000 0.742 837 N CB -1.419 37.038 38.487 -0.051 0.000 0.906 837 N HN 0.889 nan 8.380 nan 0.000 0.541 838 A N 1.064 123.864 122.820 -0.032 0.000 2.483 838 A HA 0.252 4.571 4.320 -0.002 0.000 0.238 838 A C -0.067 177.513 177.584 -0.007 0.000 1.070 838 A CA -0.626 51.407 52.037 -0.005 0.000 0.770 838 A CB 0.299 19.315 19.000 0.028 0.000 1.008 838 A HN 0.147 nan 8.150 nan 0.000 0.497 839 P HA -0.213 nan 4.420 nan 0.000 0.218 839 P C 1.089 178.376 177.300 -0.020 0.000 1.148 839 P CA 1.473 64.562 63.100 -0.019 0.000 0.822 839 P CB 0.177 31.866 31.700 -0.019 0.000 0.784 840 Q N -0.516 119.278 119.800 -0.010 0.000 2.167 840 Q HA -0.047 4.292 4.340 -0.002 0.000 0.202 840 Q C 2.360 178.420 176.000 0.100 0.000 0.970 840 Q CA 1.482 57.303 55.803 0.030 0.000 0.855 840 Q CB -0.448 28.279 28.738 -0.018 0.000 0.911 840 Q HN 0.207 nan 8.270 nan 0.000 0.438 841 A N -0.307 122.550 122.820 0.061 0.000 1.968 841 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 841 A C 2.160 179.775 177.584 0.053 0.000 1.169 841 A CA 0.905 52.987 52.037 0.075 0.000 0.638 841 A CB -0.311 18.712 19.000 0.039 0.000 0.812 841 A HN 0.216 nan 8.150 nan 0.000 0.446 842 V N -0.342 119.578 119.914 0.011 0.000 2.379 842 V HA -0.198 3.921 4.120 -0.002 0.000 0.245 842 V C 2.446 178.513 176.094 -0.044 0.000 1.044 842 V CA 1.761 64.053 62.300 -0.012 0.000 1.036 842 V CB -0.713 31.096 31.823 -0.024 0.000 0.664 842 V HN 0.575 nan 8.190 nan 0.000 0.453 843 L N -0.352 120.811 121.223 -0.100 0.000 2.043 843 L HA -0.200 4.139 4.340 -0.002 0.000 0.212 843 L C 1.805 178.453 176.870 -0.369 0.000 1.075 843 L CA 2.150 56.830 54.840 -0.267 0.000 0.752 843 L CB -0.501 41.318 42.059 -0.400 0.000 0.891 843 L HN 0.446 nan 8.230 nan 0.000 0.432 844 Y N 0.004 120.313 120.300 0.015 0.000 2.625 844 Y HA 0.230 4.779 4.550 -0.002 0.000 0.285 844 Y C 0.765 176.675 175.900 0.018 0.000 1.168 844 Y CA -0.512 57.600 58.100 0.021 0.000 1.250 844 Y CB -0.379 38.096 38.460 0.025 0.000 1.130 844 Y HN 0.215 nan 8.280 nan 0.000 0.526 845 N N 1.302 120.054 118.700 0.088 0.000 2.716 845 N HA -0.259 4.480 4.740 -0.002 0.000 0.250 845 N C -0.730 174.826 175.510 0.077 0.000 1.033 845 N CA 1.501 54.590 53.050 0.065 0.000 0.727 845 N CB -1.090 37.430 38.487 0.054 0.000 0.950 845 N HN 0.568 nan 8.380 nan 0.000 0.541 846 D N -2.034 118.419 120.400 0.090 0.000 3.039 846 D HA -0.217 4.422 4.640 -0.002 0.000 0.222 846 D C -0.067 176.280 176.300 0.078 0.000 1.179 846 D CA 1.035 55.081 54.000 0.075 0.000 0.880 846 D CB -0.818 40.011 40.800 0.048 0.000 1.115 846 D HN 0.618 nan 8.370 nan 0.000 0.416 847 R N 0.066 120.626 120.500 0.099 0.000 2.265 847 R HA 0.433 4.771 4.340 -0.002 0.000 0.328 847 R C 0.546 176.878 176.300 0.055 0.000 0.969 847 R CA -0.570 55.577 56.100 0.078 0.000 0.832 847 R CB 1.215 31.565 30.300 0.083 0.000 1.139 847 R HN -0.115 nan 8.270 nan 0.000 0.457 848 S N 1.121 116.845 115.700 0.040 0.000 3.425 848 S HA -0.150 4.319 4.470 -0.002 0.000 0.377 848 S C 1.742 176.299 174.600 -0.073 0.000 0.989 848 S CA 0.559 58.765 58.200 0.009 0.000 1.183 848 S CB -1.380 61.830 63.200 0.017 0.000 0.908 848 S HN 0.563 nan 8.310 nan 0.000 0.472 849 V N 0.347 120.239 119.914 -0.037 0.000 2.236 849 V HA -0.333 3.786 4.120 -0.002 0.000 0.255 849 V C 2.239 178.210 176.094 -0.205 0.000 1.068 849 V CA 2.699 64.960 62.300 -0.066 0.000 1.044 849 V CB -0.642 31.200 31.823 0.031 0.000 0.653 849 V HN 0.676 nan 8.190 nan 0.000 0.448 850 L N -0.751 120.367 121.223 -0.175 0.000 1.988 850 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 850 L C 2.714 179.342 176.870 -0.402 0.000 1.071 850 L CA 1.717 56.356 54.840 -0.335 0.000 0.744 850 L CB -0.647 41.266 42.059 -0.243 0.000 0.893 850 L HN 0.303 nan 8.230 nan 0.000 0.433 851 E N 0.222 120.388 120.200 -0.056 0.000 2.097 851 E HA -0.231 4.118 4.350 -0.002 0.000 0.196 851 E C 1.957 178.512 176.600 -0.075 0.000 1.000 851 E CA 1.206 57.672 56.400 0.109 0.000 0.804 851 E CB -0.316 29.444 29.700 0.100 0.000 0.740 851 E HN 0.342 nan 8.360 nan 0.000 0.454 852 N N -0.260 118.274 118.700 -0.276 0.000 2.120 852 N HA -0.179 4.560 4.740 -0.002 0.000 0.188 852 N C 1.824 177.051 175.510 -0.472 0.000 1.024 852 N CA 1.318 54.089 53.050 -0.464 0.000 0.852 852 N CB -0.278 37.624 38.487 -0.974 0.000 1.003 852 N HN 0.299 nan 8.380 nan 0.000 0.424 853 H N 0.660 119.366 119.070 -0.606 0.000 2.389 853 H HA -0.048 4.507 4.556 -0.002 0.000 0.299 853 H C 1.889 177.119 175.328 -0.163 0.000 1.081 853 H CA 1.714 57.572 56.048 -0.315 0.000 1.345 853 H CB -0.053 29.519 29.762 -0.317 0.000 1.393 853 H HN 0.299 nan 8.280 nan 0.000 0.520 854 H N -0.274 118.720 119.070 -0.126 0.000 2.267 854 H HA -0.077 4.478 4.556 -0.002 0.000 0.297 854 H C 2.395 177.675 175.328 -0.080 0.000 1.080 854 H CA 1.484 57.477 56.048 -0.093 0.000 1.278 854 H CB -0.927 28.814 29.762 -0.036 0.000 1.365 854 H HN 0.552 nan 8.280 nan 0.000 0.489 855 A N 1.354 124.228 122.820 0.089 0.000 1.858 855 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 855 A C 2.728 180.418 177.584 0.176 0.000 1.190 855 A CA 2.135 54.248 52.037 0.128 0.000 0.617 855 A CB -1.022 18.069 19.000 0.151 0.000 0.827 855 A HN 0.455 nan 8.150 nan 0.000 0.443 856 A N -1.241 121.644 122.820 0.108 0.000 1.972 856 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 856 A C 2.454 180.103 177.584 0.109 0.000 1.169 856 A CA 2.144 54.276 52.037 0.159 0.000 0.635 856 A CB -0.775 18.342 19.000 0.194 0.000 0.810 856 A HN 0.461 nan 8.150 nan 0.000 0.446 857 S N -0.915 114.761 115.700 -0.040 0.000 2.357 857 S HA 0.084 4.553 4.470 -0.002 0.000 0.221 857 S C 2.280 176.812 174.600 -0.115 0.000 1.031 857 S CA 1.112 59.282 58.200 -0.050 0.000 0.982 857 S CB -0.363 62.750 63.200 -0.145 0.000 0.853 857 S HN 0.765 nan 8.310 nan 0.000 0.458 858 A N -0.067 122.581 122.820 -0.287 0.000 1.902 858 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 858 A C 1.851 179.274 177.584 -0.268 0.000 1.181 858 A CA 1.309 53.038 52.037 -0.514 0.000 0.623 858 A CB -1.009 17.691 19.000 -0.499 0.000 0.818 858 A HN 0.736 nan 8.150 nan 0.000 0.443 859 W N -0.102 121.185 121.300 -0.021 0.000 2.379 859 W HA -0.135 4.524 4.660 -0.002 0.000 0.307 859 W C 2.316 178.900 176.519 0.109 0.000 1.200 859 W CA 1.325 58.694 57.345 0.041 0.000 1.297 859 W CB -0.298 29.169 29.460 0.012 0.000 1.140 859 W HN 0.545 nan 8.180 nan 0.000 0.507 860 N N 0.656 119.529 118.700 0.290 0.000 2.104 860 N HA -0.220 4.519 4.740 -0.002 0.000 0.190 860 N C 1.768 177.401 175.510 0.205 0.000 1.024 860 N CA 1.708 54.894 53.050 0.227 0.000 0.853 860 N CB -0.597 37.991 38.487 0.168 0.000 1.008 860 N HN 0.091 nan 8.380 nan 0.000 0.424 861 L N -0.560 120.751 121.223 0.145 0.000 2.012 861 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 861 L C 1.975 179.009 176.870 0.273 0.000 1.073 861 L CA 1.742 56.678 54.840 0.159 0.000 0.748 861 L CB -0.734 41.310 42.059 -0.025 0.000 0.891 861 L HN 0.353 nan 8.230 nan 0.000 0.431 862 Y N 0.772 121.116 120.300 0.074 0.000 2.128 862 Y HA -0.269 4.280 4.550 -0.002 0.000 0.284 862 Y C 2.315 178.293 175.900 0.131 0.000 1.154 862 Y CA 1.939 59.956 58.100 -0.138 0.000 1.149 862 Y CB -0.211 37.956 38.460 -0.489 0.000 0.976 862 Y HN 0.151 nan 8.280 nan 0.000 0.505 863 L N -0.831 120.558 121.223 0.276 0.000 2.554 863 L HA -0.067 4.272 4.340 -0.002 0.000 0.226 863 L C 2.258 179.182 176.870 0.089 0.000 1.137 863 L CA 0.523 55.467 54.840 0.173 0.000 0.863 863 L CB -0.501 41.721 42.059 0.271 0.000 0.985 863 L HN 0.090 nan 8.230 nan 0.000 0.451 864 S N 0.218 116.004 115.700 0.144 0.000 2.359 864 S HA -0.082 4.387 4.470 -0.002 0.000 0.223 864 S C 0.867 175.459 174.600 -0.012 0.000 1.039 864 S CA 1.334 59.600 58.200 0.111 0.000 1.042 864 S CB -0.104 63.225 63.200 0.215 0.000 0.915 864 S HN 0.448 nan 8.310 nan 0.000 0.439 865 R N 0.121 120.545 120.500 -0.127 0.000 2.744 865 R HA 0.290 4.629 4.340 -0.002 0.000 0.279 865 R C -2.443 173.658 176.300 -0.331 0.000 0.977 865 R CA -2.153 53.757 56.100 -0.316 0.000 0.906 865 R CB 1.041 30.973 30.300 -0.613 0.000 1.197 865 R HN 0.020 nan 8.270 nan 0.000 0.463 866 P HA -0.207 nan 4.420 nan 0.000 0.220 866 P C 0.579 177.766 177.300 -0.188 0.000 1.148 866 P CA 1.287 64.274 63.100 -0.189 0.000 0.803 866 P CB 0.269 31.893 31.700 -0.126 0.000 0.782 867 E N -0.676 119.374 120.200 -0.251 0.000 2.516 867 E HA -0.151 4.198 4.350 -0.002 0.000 0.199 867 E C 1.147 177.745 176.600 -0.003 0.000 1.069 867 E CA 0.596 56.907 56.400 -0.148 0.000 0.876 867 E CB -0.812 28.785 29.700 -0.171 0.000 0.843 867 E HN 0.467 nan 8.360 nan 0.000 0.530 868 Y N 0.741 120.977 120.300 -0.107 0.000 2.481 868 Y HA 0.120 4.669 4.550 -0.002 0.000 0.258 868 Y C 1.351 177.098 175.900 -0.254 0.000 1.103 868 Y CA -0.531 57.497 58.100 -0.120 0.000 1.287 868 Y CB 0.337 38.666 38.460 -0.220 0.000 1.108 868 Y HN 0.024 nan 8.280 nan 0.000 0.529 869 N N 1.999 120.577 118.700 -0.202 0.000 2.736 869 N HA -0.081 4.658 4.740 -0.002 0.000 0.307 869 N C 0.369 175.917 175.510 0.063 0.000 1.212 869 N CA -0.127 52.789 53.050 -0.223 0.000 1.158 869 N CB -0.275 38.098 38.487 -0.190 0.000 1.460 869 N HN 0.356 nan 8.380 nan 0.000 0.514 870 F N 0.734 120.802 119.950 0.196 0.000 2.797 870 F HA 0.222 4.748 4.527 -0.002 0.000 0.302 870 F C 0.573 176.499 175.800 0.209 0.000 1.130 870 F CA -0.204 57.938 58.000 0.237 0.000 1.387 870 F CB 0.105 39.346 39.000 0.401 0.000 1.107 870 F HN 0.141 nan 8.300 nan 0.000 0.577 871 L N 2.218 123.249 121.223 -0.319 0.000 2.791 871 L HA 0.137 4.476 4.340 -0.002 0.000 0.239 871 L C 1.254 178.055 176.870 -0.114 0.000 1.203 871 L CA -0.421 54.270 54.840 -0.249 0.000 1.002 871 L CB 0.004 41.850 42.059 -0.355 0.000 1.295 871 L HN 0.221 nan 8.230 nan 0.000 0.504 872 L N -3.073 118.056 121.223 -0.158 0.000 2.642 872 L HA -0.091 4.248 4.340 -0.002 0.000 0.236 872 L C 1.020 177.792 176.870 -0.164 0.000 1.169 872 L CA 1.369 56.082 54.840 -0.213 0.000 0.851 872 L CB -2.109 39.794 42.059 -0.260 0.000 0.968 872 L HN 0.283 nan 8.230 nan 0.000 0.453 873 H N -0.613 118.499 119.070 0.071 0.000 2.512 873 H HA 0.494 5.049 4.556 -0.002 0.000 0.276 873 H C -0.247 175.183 175.328 0.169 0.000 1.126 873 H CA -0.604 55.515 56.048 0.119 0.000 1.060 873 H CB 0.500 30.360 29.762 0.162 0.000 1.646 873 H HN 0.207 nan 8.280 nan 0.000 0.571 874 L N 2.021 123.344 121.223 0.166 0.000 2.317 874 L HA 0.245 4.584 4.340 -0.002 0.000 0.281 874 L C -0.064 176.770 176.870 -0.060 0.000 1.024 874 L CA -1.194 53.719 54.840 0.122 0.000 0.810 874 L CB 1.268 43.388 42.059 0.102 0.000 1.240 874 L HN 0.308 nan 8.230 nan 0.000 0.427 875 D N -0.351 119.902 120.400 -0.244 0.000 2.369 875 D HA -0.033 4.606 4.640 -0.002 0.000 0.241 875 D C 1.116 177.331 176.300 -0.140 0.000 1.271 875 D CA -0.182 53.636 54.000 -0.303 0.000 0.942 875 D CB 0.485 41.042 40.800 -0.404 0.000 1.129 875 D HN 0.366 nan 8.370 nan 0.000 0.476 876 H N -0.265 118.792 119.070 -0.022 0.000 2.353 876 H HA -0.111 4.444 4.556 -0.002 0.000 0.298 876 H C 2.056 177.426 175.328 0.070 0.000 1.103 876 H CA 1.328 57.395 56.048 0.031 0.000 1.293 876 H CB -0.403 29.363 29.762 0.007 0.000 1.372 876 H HN 0.207 nan 8.280 nan 0.000 0.501 877 V N 1.157 121.155 119.914 0.140 0.000 2.237 877 V HA -0.242 3.876 4.120 -0.002 0.000 0.245 877 V C 2.328 178.482 176.094 0.101 0.000 1.046 877 V CA 1.952 64.309 62.300 0.095 0.000 1.007 877 V CB -0.451 31.404 31.823 0.053 0.000 0.638 877 V HN 0.404 nan 8.190 nan 0.000 0.445 878 E N -0.766 119.485 120.200 0.085 0.000 2.097 878 E HA -0.278 4.071 4.350 -0.002 0.000 0.196 878 E C 2.004 178.697 176.600 0.155 0.000 1.000 878 E CA 1.870 58.337 56.400 0.112 0.000 0.804 878 E CB -0.272 29.490 29.700 0.104 0.000 0.740 878 E HN 0.596 nan 8.360 nan 0.000 0.454 879 F N 1.723 121.683 119.950 0.017 0.000 2.075 879 F HA -0.191 4.335 4.527 -0.002 0.000 0.297 879 F C 2.194 178.034 175.800 0.067 0.000 1.113 879 F CA 1.450 59.469 58.000 0.031 0.000 1.218 879 F CB -0.029 38.974 39.000 0.005 0.000 0.984 879 F HN -0.216 nan 8.300 nan 0.000 0.472 880 K N 0.549 121.049 120.400 0.167 0.000 2.059 880 K HA -0.239 4.080 4.320 -0.002 0.000 0.212 880 K C 2.333 178.914 176.600 -0.030 0.000 1.050 880 K CA 1.782 58.086 56.287 0.029 0.000 0.927 880 K CB -0.520 32.023 32.500 0.072 0.000 0.714 880 K HN 0.261 nan 8.250 nan 0.000 0.447 881 R N -1.093 119.429 120.500 0.038 0.000 2.092 881 R HA -0.102 4.237 4.340 -0.002 0.000 0.231 881 R C 2.226 178.579 176.300 0.088 0.000 1.119 881 R CA 1.299 57.450 56.100 0.085 0.000 0.970 881 R CB -0.401 29.955 30.300 0.093 0.000 0.864 881 R HN 0.228 nan 8.270 nan 0.000 0.440 882 F N 1.503 121.372 119.950 -0.135 0.000 2.075 882 F HA -0.173 4.353 4.527 -0.002 0.000 0.297 882 F C 2.531 178.198 175.800 -0.221 0.000 1.113 882 F CA 1.734 59.628 58.000 -0.177 0.000 1.218 882 F CB -0.290 38.559 39.000 -0.253 0.000 0.984 882 F HN -0.095 nan 8.300 nan 0.000 0.472 883 R N -0.623 119.627 120.500 -0.418 0.000 2.083 883 R HA -0.248 4.091 4.340 -0.002 0.000 0.237 883 R C 2.436 178.484 176.300 -0.421 0.000 1.137 883 R CA 2.073 57.747 56.100 -0.709 0.000 0.951 883 R CB -0.961 28.681 30.300 -1.097 0.000 0.851 883 R HN 0.433 nan 8.270 nan 0.000 0.434 884 F N 1.010 120.750 119.950 -0.349 0.000 2.126 884 F HA -0.222 4.304 4.527 -0.002 0.000 0.299 884 F C 1.771 177.469 175.800 -0.171 0.000 1.096 884 F CA 1.213 59.083 58.000 -0.218 0.000 1.255 884 F CB -0.320 38.593 39.000 -0.145 0.000 0.997 884 F HN -0.002 nan 8.300 nan 0.000 0.479 885 L N -0.140 120.887 121.223 -0.328 0.000 2.046 885 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 885 L C 2.550 179.186 176.870 -0.390 0.000 1.077 885 L CA 1.226 55.839 54.840 -0.378 0.000 0.747 885 L CB -1.416 40.527 42.059 -0.195 0.000 0.896 885 L HN 0.067 nan 8.230 nan 0.000 0.432 886 V N -0.306 119.369 119.914 -0.399 0.000 2.261 886 V HA -0.310 3.809 4.120 -0.002 0.000 0.246 886 V C 2.450 178.465 176.094 -0.131 0.000 1.047 886 V CA 1.876 64.024 62.300 -0.253 0.000 1.015 886 V CB -0.346 31.386 31.823 -0.152 0.000 0.642 886 V HN 0.314 nan 8.190 nan 0.000 0.446 887 I N -0.283 120.209 120.570 -0.129 0.000 2.208 887 I HA -0.235 3.933 4.170 -0.002 0.000 0.245 887 I C 2.651 178.663 176.117 -0.175 0.000 1.097 887 I CA 1.461 62.701 61.300 -0.100 0.000 1.363 887 I CB -0.503 37.416 38.000 -0.135 0.000 1.051 887 I HN 0.351 nan 8.210 nan 0.000 0.413 888 E N 0.917 120.903 120.200 -0.357 0.000 2.118 888 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 888 E C 2.292 178.789 176.600 -0.173 0.000 0.992 888 E CA 1.504 57.720 56.400 -0.306 0.000 0.804 888 E CB -0.262 29.131 29.700 -0.511 0.000 0.741 888 E HN 0.552 nan 8.360 nan 0.000 0.458 889 A N 1.395 124.107 122.820 -0.179 0.000 1.841 889 A HA -0.119 4.199 4.320 -0.002 0.000 0.214 889 A C 2.360 179.887 177.584 -0.095 0.000 1.195 889 A CA 1.036 52.987 52.037 -0.144 0.000 0.611 889 A CB -0.723 18.201 19.000 -0.128 0.000 0.835 889 A HN 0.141 nan 8.150 nan 0.000 0.443 890 I N -0.126 120.420 120.570 -0.039 0.000 2.151 890 I HA -0.292 3.877 4.170 -0.002 0.000 0.243 890 I C 2.167 178.309 176.117 0.042 0.000 1.080 890 I CA 1.397 62.719 61.300 0.036 0.000 1.339 890 I CB -0.404 37.644 38.000 0.080 0.000 1.039 890 I HN 0.267 nan 8.210 nan 0.000 0.409 891 L N 0.471 121.707 121.223 0.022 0.000 2.549 891 L HA -0.112 4.227 4.340 -0.002 0.000 0.229 891 L C 2.425 179.348 176.870 0.088 0.000 1.158 891 L CA 0.527 55.401 54.840 0.056 0.000 0.842 891 L CB -0.506 41.583 42.059 0.049 0.000 0.952 891 L HN 0.238 nan 8.230 nan 0.000 0.452 892 A N -0.555 122.255 122.820 -0.017 0.000 2.208 892 A HA -0.059 4.260 4.320 -0.002 0.000 0.209 892 A C 2.203 179.689 177.584 -0.163 0.000 1.161 892 A CA 1.116 53.031 52.037 -0.203 0.000 0.782 892 A CB -0.537 18.066 19.000 -0.661 0.000 0.816 892 A HN 0.445 nan 8.150 nan 0.000 0.477 893 T N -2.244 112.293 114.554 -0.029 0.000 3.148 893 T HA 0.003 4.352 4.350 -0.002 0.000 0.253 893 T C 0.459 175.231 174.700 0.120 0.000 1.134 893 T CA 0.437 62.560 62.100 0.037 0.000 1.051 893 T CB -0.425 68.508 68.868 0.109 0.000 0.959 893 T HN 0.299 nan 8.240 nan 0.000 0.525 894 D N 1.322 121.807 120.400 0.142 0.000 2.346 894 D HA 0.098 4.737 4.640 -0.002 0.000 0.260 894 D C 1.102 177.510 176.300 0.180 0.000 1.252 894 D CA -0.466 53.629 54.000 0.159 0.000 0.895 894 D CB 0.309 41.199 40.800 0.150 0.000 1.097 894 D HN 0.241 nan 8.370 nan 0.000 0.489 895 L N 3.326 124.646 121.223 0.161 0.000 2.349 895 L HA -0.197 4.142 4.340 -0.002 0.000 0.220 895 L C 2.736 179.704 176.870 0.163 0.000 1.130 895 L CA 1.473 56.403 54.840 0.150 0.000 0.791 895 L CB -0.642 41.483 42.059 0.110 0.000 0.918 895 L HN 0.505 nan 8.230 nan 0.000 0.444 896 K N 0.833 121.329 120.400 0.160 0.000 2.152 896 K HA -0.162 4.157 4.320 -0.002 0.000 0.206 896 K C 2.166 178.872 176.600 0.176 0.000 1.048 896 K CA 1.910 58.293 56.287 0.160 0.000 0.933 896 K CB -1.085 31.491 32.500 0.127 0.000 0.721 896 K HN 0.472 nan 8.250 nan 0.000 0.447 897 K N 0.537 121.048 120.400 0.186 0.000 2.410 897 K HA 0.189 4.508 4.320 -0.002 0.000 0.200 897 K C 1.560 178.290 176.600 0.217 0.000 1.023 897 K CA 0.827 57.204 56.287 0.150 0.000 1.149 897 K CB -0.888 31.672 32.500 0.101 0.000 0.859 897 K HN 0.809 nan 8.250 nan 0.000 0.514 898 H N 0.129 119.248 119.070 0.081 0.000 2.289 898 H HA -0.127 4.428 4.556 -0.002 0.000 0.296 898 H C 1.454 176.695 175.328 -0.144 0.000 1.091 898 H CA 2.807 58.805 56.048 -0.083 0.000 1.274 898 H CB -0.268 29.254 29.762 -0.399 0.000 1.364 898 H HN 0.477 nan 8.280 nan 0.000 0.490 899 F N 0.271 120.273 119.950 0.087 0.000 2.293 899 F HA -0.064 4.462 4.527 -0.002 0.000 0.300 899 F C 1.998 177.783 175.800 -0.025 0.000 1.086 899 F CA 0.972 58.975 58.000 0.006 0.000 1.375 899 F CB -0.051 38.998 39.000 0.082 0.000 1.045 899 F HN 0.258 nan 8.300 nan 0.000 0.516 900 D N -0.048 120.410 120.400 0.096 0.000 2.097 900 D HA -0.155 4.484 4.640 -0.002 0.000 0.197 900 D C 2.013 178.261 176.300 -0.086 0.000 0.984 900 D CA 1.389 55.366 54.000 -0.038 0.000 0.826 900 D CB -0.672 40.028 40.800 -0.166 0.000 0.973 900 D HN 0.190 nan 8.370 nan 0.000 0.460 901 F N 0.156 120.087 119.950 -0.032 0.000 2.171 901 F HA -0.089 4.437 4.527 -0.002 0.000 0.300 901 F C 2.157 177.945 175.800 -0.019 0.000 1.090 901 F CA 0.257 58.236 58.000 -0.036 0.000 1.293 901 F CB -0.188 38.755 39.000 -0.095 0.000 1.013 901 F HN -0.041 nan 8.300 nan 0.000 0.486 902 L N 0.327 121.594 121.223 0.074 0.000 2.046 902 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 902 L C 2.426 179.395 176.870 0.165 0.000 1.077 902 L CA 1.896 56.773 54.840 0.060 0.000 0.747 902 L CB -1.209 40.796 42.059 -0.090 0.000 0.896 902 L HN 0.062 nan 8.230 nan 0.000 0.432 903 A N -0.832 122.063 122.820 0.125 0.000 1.851 903 A HA -0.296 4.023 4.320 -0.002 0.000 0.216 903 A C 2.333 179.973 177.584 0.093 0.000 1.195 903 A CA 1.948 54.047 52.037 0.104 0.000 0.622 903 A CB -0.913 18.132 19.000 0.076 0.000 0.831 903 A HN 0.573 nan 8.150 nan 0.000 0.444 904 E N -1.483 118.769 120.200 0.088 0.000 2.085 904 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 904 E C 1.799 178.468 176.600 0.116 0.000 0.994 904 E CA 1.508 57.955 56.400 0.077 0.000 0.801 904 E CB -0.263 29.478 29.700 0.068 0.000 0.743 904 E HN 0.593 nan 8.360 nan 0.000 0.453 905 F N 1.910 121.892 119.950 0.053 0.000 2.134 905 F HA -0.200 4.326 4.527 -0.002 0.000 0.299 905 F C 1.984 177.801 175.800 0.029 0.000 1.097 905 F CA 1.520 59.550 58.000 0.050 0.000 1.264 905 F CB -0.260 38.783 39.000 0.073 0.000 1.001 905 F HN 0.027 nan 8.300 nan 0.000 0.479 906 N N 0.797 119.534 118.700 0.061 0.000 2.120 906 N HA -0.172 4.567 4.740 -0.002 0.000 0.188 906 N C 2.093 177.530 175.510 -0.121 0.000 1.024 906 N CA 1.419 54.441 53.050 -0.047 0.000 0.852 906 N CB -0.808 37.720 38.487 0.068 0.000 1.003 906 N HN 0.409 nan 8.380 nan 0.000 0.424 907 A N 2.093 124.872 122.820 -0.068 0.000 1.927 907 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 907 A C 2.206 179.716 177.584 -0.123 0.000 1.185 907 A CA 1.488 53.483 52.037 -0.071 0.000 0.639 907 A CB -0.224 18.753 19.000 -0.038 0.000 0.820 907 A HN 0.200 nan 8.150 nan 0.000 0.451 908 K N -0.728 119.560 120.400 -0.187 0.000 1.995 908 K HA 0.118 4.437 4.320 -0.002 0.000 0.207 908 K C 2.477 178.898 176.600 -0.299 0.000 1.041 908 K CA 1.128 57.279 56.287 -0.227 0.000 0.942 908 K CB -0.886 31.468 32.500 -0.244 0.000 0.731 908 K HN 0.393 nan 8.250 nan 0.000 0.439 909 A N 2.786 125.305 122.820 -0.502 0.000 1.835 909 A HA -0.127 4.192 4.320 -0.002 0.000 0.215 909 A C 0.760 178.178 177.584 -0.277 0.000 1.199 909 A CA 1.538 53.279 52.037 -0.492 0.000 0.615 909 A CB -0.484 17.965 19.000 -0.918 0.000 0.838 909 A HN 0.621 nan 8.150 nan 0.000 0.444 910 N N -0.295 118.267 118.700 -0.231 0.000 2.581 910 N HA 0.464 5.203 4.740 -0.002 0.000 0.279 910 N C -2.161 173.310 175.510 -0.064 0.000 1.124 910 N CA -0.490 52.495 53.050 -0.108 0.000 0.833 910 N CB 1.712 40.164 38.487 -0.057 0.000 1.338 910 N HN 0.159 nan 8.380 nan 0.000 0.533 911 D N 0.142 120.508 120.400 -0.057 0.000 2.752 911 D HA 0.304 4.943 4.640 -0.002 0.000 0.313 911 D C 1.366 177.651 176.300 -0.026 0.000 1.225 911 D CA -0.577 53.404 54.000 -0.032 0.000 0.976 911 D CB 2.277 43.056 40.800 -0.036 0.000 1.443 911 D HN -0.001 nan 8.370 nan 0.000 0.515 912 V N 0.729 120.634 119.914 -0.016 0.000 2.255 912 V HA -0.159 3.959 4.120 -0.002 0.000 0.247 912 V C 1.152 177.235 176.094 -0.019 0.000 1.051 912 V CA 1.533 63.825 62.300 -0.013 0.000 1.018 912 V CB -0.422 31.396 31.823 -0.007 0.000 0.641 912 V HN 0.470 nan 8.190 nan 0.000 0.445 913 N N 0.516 119.202 118.700 -0.023 0.000 2.279 913 N HA 0.090 4.829 4.740 -0.002 0.000 0.226 913 N C 0.536 176.022 175.510 -0.039 0.000 1.126 913 N CA 0.363 53.397 53.050 -0.027 0.000 0.846 913 N CB 0.217 38.690 38.487 -0.023 0.000 1.050 913 N HN 0.616 nan 8.380 nan 0.000 0.502 914 S N 0.211 115.882 115.700 -0.049 0.000 2.554 914 S HA -0.001 4.468 4.470 -0.002 0.000 0.290 914 S C 1.103 175.660 174.600 -0.073 0.000 1.309 914 S CA -0.049 58.107 58.200 -0.073 0.000 1.047 914 S CB 1.367 64.513 63.200 -0.089 0.000 0.828 914 S HN 0.157 nan 8.310 nan 0.000 0.509 915 N N 1.811 120.457 118.700 -0.090 0.000 2.414 915 N HA 0.332 5.071 4.740 -0.002 0.000 0.189 915 N C 1.020 176.472 175.510 -0.097 0.000 1.039 915 N CA 1.331 54.331 53.050 -0.083 0.000 0.889 915 N CB 0.220 38.657 38.487 -0.083 0.000 1.085 915 N HN 0.974 nan 8.380 nan 0.000 0.442 916 G N -0.492 108.225 108.800 -0.138 0.000 2.374 916 G HA2 0.077 4.036 3.960 -0.002 0.000 0.067 916 G HA3 0.077 4.036 3.960 -0.002 0.000 0.067 916 G C -0.198 174.556 174.900 -0.243 0.000 1.023 916 G CA 0.099 45.104 45.100 -0.158 0.000 1.131 916 G HN 0.064 nan 8.290 nan 0.000 0.436 917 I N 0.392 120.787 120.570 -0.292 0.000 4.420 917 I HA 0.249 4.418 4.170 -0.002 0.000 0.292 917 I C -0.215 175.625 176.117 -0.460 0.000 1.153 917 I CA 1.221 62.230 61.300 -0.485 0.000 1.315 917 I CB -0.359 37.143 38.000 -0.831 0.000 1.616 917 I HN 0.788 nan 8.210 nan 0.000 0.450 918 E N 1.083 121.068 120.200 -0.357 0.000 2.811 918 E HA -0.250 4.099 4.350 -0.002 0.000 0.150 918 E C -0.351 176.143 176.600 -0.178 0.000 1.823 918 E CA 0.371 56.669 56.400 -0.170 0.000 0.661 918 E CB -1.681 27.962 29.700 -0.094 0.000 1.086 918 E HN 0.449 nan 8.360 nan 0.000 0.354 919 W N 0.905 122.227 121.300 0.036 0.000 2.632 919 W HA -0.137 4.522 4.660 -0.002 0.000 0.248 919 W C 2.407 178.965 176.519 0.065 0.000 1.259 919 W CA 1.021 58.400 57.345 0.056 0.000 1.288 919 W CB -0.094 29.404 29.460 0.063 0.000 1.136 919 W HN 0.521 nan 8.180 nan 0.000 0.640 920 S N -0.855 114.966 115.700 0.201 0.000 2.562 920 S HA -0.026 4.443 4.470 -0.002 0.000 0.221 920 S C 0.721 175.380 174.600 0.098 0.000 0.975 920 S CA -0.023 58.266 58.200 0.148 0.000 0.918 920 S CB -0.305 62.960 63.200 0.108 0.000 0.772 920 S HN 0.170 nan 8.310 nan 0.000 0.531 921 N N 1.905 120.643 118.700 0.063 0.000 2.462 921 N HA 0.188 4.927 4.740 -0.002 0.000 0.242 921 N C 0.305 175.849 175.510 0.057 0.000 1.010 921 N CA -0.060 53.010 53.050 0.034 0.000 0.939 921 N CB 1.240 39.718 38.487 -0.016 0.000 1.127 921 N HN 0.153 nan 8.380 nan 0.000 0.509 922 E N 2.777 123.020 120.200 0.072 0.000 2.097 922 E HA -0.215 4.134 4.350 -0.002 0.000 0.196 922 E C 1.113 177.767 176.600 0.090 0.000 1.000 922 E CA 1.712 58.166 56.400 0.091 0.000 0.804 922 E CB -0.118 29.632 29.700 0.083 0.000 0.740 922 E HN 0.691 nan 8.360 nan 0.000 0.454 923 N N 0.394 119.135 118.700 0.069 0.000 2.069 923 N HA -0.169 4.570 4.740 -0.002 0.000 0.191 923 N C 1.221 176.767 175.510 0.061 0.000 1.031 923 N CA 1.193 54.288 53.050 0.074 0.000 0.852 923 N CB -0.134 38.384 38.487 0.052 0.000 1.018 923 N HN 0.120 nan 8.380 nan 0.000 0.423 924 D N 0.612 121.020 120.400 0.013 0.000 2.117 924 D HA -0.092 4.547 4.640 -0.002 0.000 0.197 924 D C 1.915 178.213 176.300 -0.004 0.000 0.987 924 D CA 0.855 54.832 54.000 -0.039 0.000 0.829 924 D CB -0.129 40.578 40.800 -0.154 0.000 0.961 924 D HN 0.160 nan 8.370 nan 0.000 0.460 925 R N -0.260 120.273 120.500 0.054 0.000 2.091 925 R HA -0.121 4.218 4.340 -0.002 0.000 0.238 925 R C 2.170 178.563 176.300 0.155 0.000 1.136 925 R CA 0.655 56.856 56.100 0.169 0.000 0.959 925 R CB -0.397 30.040 30.300 0.228 0.000 0.856 925 R HN 0.152 nan 8.270 nan 0.000 0.437 926 L N 0.836 122.131 121.223 0.120 0.000 2.046 926 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 926 L C 2.019 178.947 176.870 0.097 0.000 1.077 926 L CA 1.497 56.394 54.840 0.096 0.000 0.747 926 L CB -0.629 41.492 42.059 0.103 0.000 0.896 926 L HN 0.132 nan 8.230 nan 0.000 0.432 927 L N -1.117 120.184 121.223 0.131 0.000 2.042 927 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 927 L C 2.430 179.412 176.870 0.186 0.000 1.076 927 L CA 1.829 56.778 54.840 0.182 0.000 0.749 927 L CB -0.743 41.449 42.059 0.221 0.000 0.893 927 L HN 0.137 nan 8.230 nan 0.000 0.432 928 V N -1.446 118.598 119.914 0.218 0.000 2.343 928 V HA -0.356 3.763 4.120 -0.002 0.000 0.247 928 V C 2.635 178.819 176.094 0.149 0.000 1.051 928 V CA 1.884 64.346 62.300 0.271 0.000 1.036 928 V CB -0.742 31.295 31.823 0.357 0.000 0.654 928 V HN 0.620 nan 8.190 nan 0.000 0.451 929 C N -0.568 118.800 119.300 0.113 0.000 2.425 929 C HA -0.190 4.269 4.460 -0.002 0.000 0.277 929 C C 2.846 177.797 174.990 -0.065 0.000 1.280 929 C CA 1.083 60.122 59.018 0.036 0.000 1.744 929 C CB -1.052 26.700 27.740 0.020 0.000 1.989 929 C HN 0.613 nan 8.230 nan 0.000 0.491 930 Q N -0.227 119.512 119.800 -0.102 0.000 2.079 930 Q HA -0.128 4.211 4.340 -0.002 0.000 0.200 930 Q C 2.273 178.070 176.000 -0.337 0.000 0.974 930 Q CA 1.303 56.955 55.803 -0.252 0.000 0.840 930 Q CB -0.215 28.334 28.738 -0.315 0.000 0.898 930 Q HN 0.544 nan 8.270 nan 0.000 0.430 931 V N 0.185 119.919 119.914 -0.299 0.000 2.594 931 V HA -0.293 3.826 4.120 -0.002 0.000 0.253 931 V C 2.212 178.027 176.094 -0.464 0.000 1.069 931 V CA 1.237 63.279 62.300 -0.431 0.000 1.082 931 V CB -0.395 31.050 31.823 -0.630 0.000 0.680 931 V HN 0.559 nan 8.190 nan 0.000 0.469 932 C N 0.777 119.883 119.300 -0.324 0.000 2.541 932 C HA -0.115 4.343 4.460 -0.002 0.000 0.282 932 C C 2.652 177.503 174.990 -0.233 0.000 1.263 932 C CA 1.232 60.073 59.018 -0.296 0.000 1.709 932 C CB -0.880 26.811 27.740 -0.083 0.000 2.097 932 C HN 0.667 nan 8.230 nan 0.000 0.480 933 I N 0.520 120.978 120.570 -0.186 0.000 2.264 933 I HA -0.175 3.994 4.170 -0.002 0.000 0.248 933 I C 2.404 178.391 176.117 -0.217 0.000 1.111 933 I CA 1.578 62.763 61.300 -0.192 0.000 1.382 933 I CB -0.874 37.003 38.000 -0.204 0.000 1.060 933 I HN 0.181 nan 8.210 nan 0.000 0.418 934 K N 1.312 121.560 120.400 -0.252 0.000 2.044 934 K HA -0.141 4.178 4.320 -0.002 0.000 0.210 934 K C 2.206 178.712 176.600 -0.157 0.000 1.049 934 K CA 1.640 57.798 56.287 -0.216 0.000 0.927 934 K CB -0.639 31.688 32.500 -0.288 0.000 0.713 934 K HN 0.454 nan 8.250 nan 0.000 0.443 935 L N 0.118 121.208 121.223 -0.223 0.000 2.044 935 L HA -0.115 4.224 4.340 -0.002 0.000 0.205 935 L C 2.248 179.078 176.870 -0.067 0.000 1.075 935 L CA 1.264 56.001 54.840 -0.172 0.000 0.747 935 L CB -0.399 41.464 42.059 -0.325 0.000 0.903 935 L HN 0.108 nan 8.230 nan 0.000 0.435 936 A N -0.745 122.026 122.820 -0.082 0.000 2.019 936 A HA -0.281 4.038 4.320 -0.002 0.000 0.219 936 A C 1.833 179.359 177.584 -0.096 0.000 1.164 936 A CA 1.952 53.965 52.037 -0.039 0.000 0.644 936 A CB -0.547 18.421 19.000 -0.053 0.000 0.805 936 A HN 0.510 nan 8.150 nan 0.000 0.449 937 D N -0.172 120.164 120.400 -0.106 0.000 2.277 937 D HA -0.045 4.593 4.640 -0.002 0.000 0.208 937 D C 1.175 177.536 176.300 0.102 0.000 0.962 937 D CA 1.179 55.157 54.000 -0.037 0.000 0.865 937 D CB -0.088 40.693 40.800 -0.032 0.000 0.939 937 D HN 0.622 nan 8.370 nan 0.000 0.510 938 I N -1.709 118.902 120.570 0.069 0.000 3.326 938 I HA 0.262 4.431 4.170 -0.002 0.000 0.336 938 I C 0.751 176.927 176.117 0.097 0.000 1.543 938 I CA -0.469 60.910 61.300 0.131 0.000 1.013 938 I CB -0.021 38.111 38.000 0.221 0.000 1.468 938 I HN -0.174 nan 8.210 nan 0.000 0.515 939 N N 1.858 120.583 118.700 0.041 0.000 2.520 939 N HA -0.113 4.626 4.740 -0.002 0.000 0.185 939 N C 1.508 177.061 175.510 0.071 0.000 1.068 939 N CA 1.051 54.155 53.050 0.091 0.000 0.911 939 N CB -0.193 38.324 38.487 0.050 0.000 0.961 939 N HN 0.540 nan 8.380 nan 0.000 0.446 940 G N 3.147 111.959 108.800 0.020 0.000 2.839 940 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.221 940 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.221 940 G C -0.818 174.117 174.900 0.058 0.000 1.271 940 G CA 1.252 46.422 45.100 0.117 0.000 0.789 940 G HN 0.449 nan 8.290 nan 0.000 0.659 941 P HA 0.152 nan 4.420 nan 0.000 0.261 941 P C 0.433 177.676 177.300 -0.096 0.000 1.297 941 P CA 1.335 64.147 63.100 -0.481 0.000 0.757 941 P CB -0.044 31.475 31.700 -0.302 0.000 1.149 942 A N -1.453 121.418 122.820 0.084 0.000 2.508 942 A HA 0.202 4.521 4.320 -0.002 0.000 0.257 942 A C 0.971 178.791 177.584 0.393 0.000 1.226 942 A CA 0.037 52.235 52.037 0.269 0.000 0.947 942 A CB 0.228 19.427 19.000 0.332 0.000 1.079 942 A HN -0.041 nan 8.150 nan 0.000 0.531 943 K N -0.768 119.711 120.400 0.133 0.000 2.502 943 K HA 0.457 4.776 4.320 -0.002 0.000 0.252 943 K C 0.072 176.394 176.600 -0.463 0.000 1.043 943 K CA -0.658 55.551 56.287 -0.129 0.000 0.999 943 K CB 0.789 33.235 32.500 -0.089 0.000 1.343 943 K HN 0.025 nan 8.250 nan 0.000 0.513 944 V N 2.122 121.686 119.914 -0.583 0.000 2.924 944 V HA -0.006 4.113 4.120 -0.002 0.000 0.305 944 V C 2.042 178.145 176.094 0.015 0.000 1.073 944 V CA 0.361 62.476 62.300 -0.308 0.000 1.098 944 V CB 0.861 32.638 31.823 -0.078 0.000 1.000 944 V HN 0.701 nan 8.190 nan 0.000 0.484 945 R N 2.301 122.872 120.500 0.119 0.000 2.133 945 R HA -0.226 4.113 4.340 -0.002 0.000 0.245 945 R C 1.820 178.159 176.300 0.064 0.000 1.137 945 R CA 2.878 59.058 56.100 0.134 0.000 0.947 945 R CB -0.615 29.736 30.300 0.086 0.000 0.865 945 R HN 1.045 nan 8.270 nan 0.000 0.437 946 D N 0.159 120.565 120.400 0.010 0.000 2.205 946 D HA -0.229 4.410 4.640 -0.002 0.000 0.190 946 D C 1.927 178.177 176.300 -0.083 0.000 1.002 946 D CA 1.857 55.824 54.000 -0.055 0.000 0.848 946 D CB -0.325 40.440 40.800 -0.058 0.000 0.975 946 D HN 0.220 nan 8.370 nan 0.000 0.449 947 L N 0.170 121.370 121.223 -0.038 0.000 2.012 947 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 947 L C 2.529 179.469 176.870 0.117 0.000 1.073 947 L CA 1.817 56.650 54.840 -0.011 0.000 0.748 947 L CB -1.582 40.517 42.059 0.066 0.000 0.891 947 L HN 0.375 nan 8.230 nan 0.000 0.431 948 H N -0.301 118.827 119.070 0.097 0.000 2.289 948 H HA -0.195 4.360 4.556 -0.002 0.000 0.296 948 H C 2.136 177.556 175.328 0.153 0.000 1.091 948 H CA 2.133 58.295 56.048 0.190 0.000 1.274 948 H CB -0.419 29.459 29.762 0.193 0.000 1.364 948 H HN 0.271 nan 8.280 nan 0.000 0.490 949 L N -0.201 120.972 121.223 -0.083 0.000 2.017 949 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 949 L C 2.660 179.424 176.870 -0.176 0.000 1.073 949 L CA 1.753 56.488 54.840 -0.176 0.000 0.745 949 L CB -0.557 41.417 42.059 -0.142 0.000 0.894 949 L HN 0.217 nan 8.230 nan 0.000 0.432 950 K N -0.131 120.102 120.400 -0.277 0.000 2.113 950 K HA -0.221 4.098 4.320 -0.002 0.000 0.208 950 K C 1.813 178.176 176.600 -0.394 0.000 1.047 950 K CA 1.758 57.747 56.287 -0.498 0.000 0.928 950 K CB -0.525 31.413 32.500 -0.937 0.000 0.716 950 K HN 0.293 nan 8.250 nan 0.000 0.446 951 W N 0.198 121.468 121.300 -0.049 0.000 2.407 951 W HA -0.100 4.559 4.660 -0.002 0.000 0.305 951 W C 2.182 178.599 176.519 -0.169 0.000 1.196 951 W CA 1.296 58.663 57.345 0.037 0.000 1.311 951 W CB -0.511 29.041 29.460 0.153 0.000 1.135 951 W HN -0.008 nan 8.180 nan 0.000 0.514 952 T N 0.046 114.611 114.554 0.019 0.000 2.737 952 T HA -0.318 4.031 4.350 -0.002 0.000 0.269 952 T C 1.423 175.966 174.700 -0.262 0.000 1.040 952 T CA 1.847 63.825 62.100 -0.204 0.000 1.142 952 T CB -0.411 68.329 68.868 -0.214 0.000 0.861 952 T HN 0.299 nan 8.240 nan 0.000 0.456 953 E N 0.553 120.643 120.200 -0.184 0.000 2.031 953 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 953 E C 2.559 179.036 176.600 -0.205 0.000 0.994 953 E CA 1.235 57.526 56.400 -0.181 0.000 0.800 953 E CB -0.527 29.072 29.700 -0.169 0.000 0.752 953 E HN 0.516 nan 8.360 nan 0.000 0.447 954 G N 1.081 109.795 108.800 -0.144 0.000 2.442 954 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.219 954 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.219 954 G C 1.567 176.290 174.900 -0.296 0.000 1.141 954 G CA 1.093 46.142 45.100 -0.085 0.000 0.763 954 G HN 0.265 nan 8.290 nan 0.000 0.554 955 I N 0.997 121.193 120.570 -0.624 0.000 2.163 955 I HA -0.166 4.003 4.170 -0.002 0.000 0.240 955 I C 2.986 178.474 176.117 -1.048 0.000 1.081 955 I CA 1.282 61.926 61.300 -1.093 0.000 1.353 955 I CB -0.566 36.598 38.000 -1.393 0.000 1.054 955 I HN 0.168 nan 8.210 nan 0.000 0.407 956 V N -0.448 118.966 119.914 -0.834 0.000 2.343 956 V HA -0.228 3.891 4.120 -0.002 0.000 0.247 956 V C 2.183 177.796 176.094 -0.802 0.000 1.051 956 V CA 2.058 63.852 62.300 -0.842 0.000 1.036 956 V CB -1.163 30.268 31.823 -0.653 0.000 0.654 956 V HN 0.373 nan 8.190 nan 0.000 0.451 957 N N 0.641 119.083 118.700 -0.430 0.000 2.137 957 N HA -0.215 4.523 4.740 -0.002 0.000 0.190 957 N C 1.946 177.390 175.510 -0.110 0.000 1.017 957 N CA 2.135 55.085 53.050 -0.167 0.000 0.859 957 N CB -0.384 38.056 38.487 -0.078 0.000 1.002 957 N HN 0.791 nan 8.380 nan 0.000 0.428 958 E N -0.080 120.017 120.200 -0.172 0.000 2.072 958 E HA -0.037 4.312 4.350 -0.002 0.000 0.190 958 E C 1.800 178.443 176.600 0.073 0.000 0.982 958 E CA 0.466 56.834 56.400 -0.053 0.000 0.803 958 E CB -0.113 29.538 29.700 -0.081 0.000 0.755 958 E HN 0.346 nan 8.360 nan 0.000 0.453 959 F N -0.274 119.533 119.950 -0.238 0.000 2.120 959 F HA -0.291 4.235 4.527 -0.002 0.000 0.300 959 F C 2.083 177.863 175.800 -0.033 0.000 1.095 959 F CA 0.831 58.720 58.000 -0.185 0.000 1.249 959 F CB -0.223 38.596 39.000 -0.303 0.000 0.995 959 F HN 0.196 nan 8.300 nan 0.000 0.480 960 Y N -0.001 120.406 120.300 0.178 0.000 2.163 960 Y HA -0.218 4.331 4.550 -0.001 0.000 0.288 960 Y C 2.393 178.323 175.900 0.051 0.000 1.136 960 Y CA 0.618 58.771 58.100 0.089 0.000 1.147 960 Y CB -0.469 38.026 38.460 0.058 0.000 0.987 960 Y HN 0.048 nan 8.280 nan 0.000 0.509 961 E N 0.295 120.608 120.200 0.188 0.000 2.171 961 E HA -0.307 4.042 4.350 -0.002 0.000 0.197 961 E C 2.074 178.705 176.600 0.051 0.000 0.997 961 E CA 1.287 57.745 56.400 0.096 0.000 0.810 961 E CB -0.148 29.585 29.700 0.056 0.000 0.738 961 E HN 0.563 nan 8.360 nan 0.000 0.467 962 Q N 0.031 119.854 119.800 0.038 0.000 2.049 962 Q HA -0.102 4.237 4.340 -0.002 0.000 0.198 962 Q C 2.270 178.289 176.000 0.031 0.000 0.971 962 Q CA 1.402 57.166 55.803 -0.066 0.000 0.833 962 Q CB -0.193 28.474 28.738 -0.117 0.000 0.896 962 Q HN 0.272 nan 8.270 nan 0.000 0.434 963 G N 0.854 109.715 108.800 0.102 0.000 2.469 963 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.220 963 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.220 963 G C 0.900 175.859 174.900 0.098 0.000 1.136 963 G CA 1.209 46.380 45.100 0.119 0.000 0.759 963 G HN 0.399 nan 8.290 nan 0.000 0.562 964 D N 0.237 120.690 120.400 0.088 0.000 2.084 964 D HA -0.103 4.536 4.640 -0.002 0.000 0.194 964 D C 2.188 178.533 176.300 0.075 0.000 0.990 964 D CA 1.221 55.261 54.000 0.066 0.000 0.826 964 D CB -0.430 40.404 40.800 0.057 0.000 0.971 964 D HN 0.518 nan 8.370 nan 0.000 0.453 965 E N 0.638 120.888 120.200 0.083 0.000 2.153 965 E HA -0.181 4.168 4.350 -0.002 0.000 0.194 965 E C 1.716 178.430 176.600 0.189 0.000 0.988 965 E CA 0.783 57.254 56.400 0.119 0.000 0.811 965 E CB 0.143 29.904 29.700 0.103 0.000 0.746 965 E HN 0.336 nan 8.360 nan 0.000 0.466 966 E N 0.045 120.377 120.200 0.221 0.000 2.110 966 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 966 E C 2.021 178.690 176.600 0.115 0.000 0.988 966 E CA 0.860 57.396 56.400 0.227 0.000 0.804 966 E CB -0.094 29.737 29.700 0.219 0.000 0.745 966 E HN 0.316 nan 8.360 nan 0.000 0.458 967 A N 2.152 125.026 122.820 0.089 0.000 1.855 967 A HA -0.165 4.154 4.320 -0.002 0.000 0.215 967 A C 1.833 179.446 177.584 0.048 0.000 1.191 967 A CA 1.187 53.257 52.037 0.054 0.000 0.613 967 A CB -0.441 18.584 19.000 0.041 0.000 0.829 967 A HN 0.134 nan 8.150 nan 0.000 0.442 968 N N 0.011 118.745 118.700 0.057 0.000 2.519 968 N HA -0.059 4.680 4.740 -0.002 0.000 0.186 968 N C 1.109 176.647 175.510 0.047 0.000 1.062 968 N CA 0.901 53.979 53.050 0.047 0.000 0.910 968 N CB -0.210 38.308 38.487 0.052 0.000 0.958 968 N HN 0.524 nan 8.380 nan 0.000 0.445 969 L N -1.021 120.235 121.223 0.055 0.000 2.693 969 L HA 0.245 4.584 4.340 -0.002 0.000 0.235 969 L C 0.879 177.759 176.870 0.017 0.000 1.127 969 L CA -0.084 54.778 54.840 0.037 0.000 0.914 969 L CB 0.117 42.202 42.059 0.044 0.000 1.193 969 L HN 0.047 nan 8.230 nan 0.000 0.502 970 G N 1.581 110.394 108.800 0.022 0.000 2.256 970 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.272 970 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.272 970 G C -0.312 174.590 174.900 0.004 0.000 1.076 970 G CA -0.009 45.097 45.100 0.011 0.000 0.882 970 G HN 0.219 nan 8.290 nan 0.000 0.497 971 L N -0.664 120.567 121.223 0.014 0.000 2.354 971 L HA 0.550 4.889 4.340 -0.002 0.000 0.269 971 L C -2.081 174.801 176.870 0.020 0.000 1.005 971 L CA -2.653 52.190 54.840 0.005 0.000 0.819 971 L CB 2.083 44.136 42.059 -0.010 0.000 1.311 971 L HN -0.142 nan 8.230 nan 0.000 0.423 972 P HA 0.027 nan 4.420 nan 0.000 0.261 972 P C -0.580 176.739 177.300 0.031 0.000 1.183 972 P CA -0.087 63.021 63.100 0.014 0.000 0.761 972 P CB 0.097 31.801 31.700 0.006 0.000 0.785 973 I N 2.211 122.800 120.570 0.030 0.000 2.618 973 I HA -0.014 4.154 4.170 -0.002 0.000 0.284 973 I C 0.860 176.999 176.117 0.038 0.000 1.146 973 I CA 0.339 61.666 61.300 0.045 0.000 1.425 973 I CB -0.496 37.526 38.000 0.036 0.000 1.383 973 I HN 0.299 nan 8.210 nan 0.000 0.562 974 S N 8.210 123.941 115.700 0.052 0.000 2.564 974 S HA 0.193 4.662 4.470 -0.002 0.000 0.278 974 S C -2.131 172.492 174.600 0.037 0.000 1.333 974 S CA -0.824 57.399 58.200 0.037 0.000 1.048 974 S CB 0.187 63.402 63.200 0.026 0.000 0.900 974 S HN 0.435 nan 8.310 nan 0.000 0.505 975 P HA -0.015 nan 4.420 nan 0.000 0.261 975 P C 0.087 177.534 177.300 0.246 0.000 1.165 975 P CA 0.574 63.705 63.100 0.051 0.000 0.759 975 P CB -0.159 31.654 31.700 0.188 0.000 0.772 976 F N -0.640 119.336 119.950 0.043 0.000 2.825 976 F HA -0.273 4.253 4.527 -0.002 0.000 0.358 976 F C 1.229 177.153 175.800 0.207 0.000 0.639 976 F CA 0.860 58.928 58.000 0.112 0.000 1.153 976 F CB -2.248 36.802 39.000 0.083 0.000 1.610 976 F HN 0.381 nan 8.300 nan 0.000 0.305 977 M N -0.762 119.000 119.600 0.270 0.000 2.371 977 M HA 0.164 4.643 4.480 -0.002 0.000 0.246 977 M C 0.204 176.724 176.300 0.367 0.000 1.103 977 M CA 0.311 55.804 55.300 0.321 0.000 1.010 977 M CB 0.100 32.759 32.600 0.098 0.000 1.457 977 M HN 0.036 nan 8.290 nan 0.000 0.486 978 D N 1.357 121.876 120.400 0.199 0.000 2.396 978 D HA 0.138 4.777 4.640 -0.002 0.000 0.225 978 D C 1.210 177.380 176.300 -0.216 0.000 1.121 978 D CA -0.196 53.813 54.000 0.014 0.000 0.853 978 D CB 0.865 41.656 40.800 -0.015 0.000 1.043 978 D HN 0.256 nan 8.370 nan 0.000 0.500 979 R N 1.460 121.646 120.500 -0.523 0.000 2.152 979 R HA -0.094 4.245 4.340 -0.002 0.000 0.232 979 R C 1.235 177.287 176.300 -0.414 0.000 1.117 979 R CA 1.169 56.710 56.100 -0.932 0.000 0.981 979 R CB -0.505 29.282 30.300 -0.856 0.000 0.870 979 R HN 0.313 nan 8.270 nan 0.000 0.451 980 S N -0.377 115.183 115.700 -0.234 0.000 2.840 980 S HA 0.142 4.611 4.470 -0.002 0.000 0.235 980 S C 0.491 175.028 174.600 -0.105 0.000 0.968 980 S CA -0.076 58.042 58.200 -0.137 0.000 1.026 980 S CB 0.445 63.590 63.200 -0.091 0.000 0.788 980 S HN 0.273 nan 8.310 nan 0.000 0.487 981 S N 1.880 117.507 115.700 -0.121 0.000 3.402 981 S HA 0.207 4.676 4.470 -0.002 0.000 0.127 981 S C -2.884 171.686 174.600 -0.051 0.000 0.852 981 S CA -0.731 57.425 58.200 -0.073 0.000 0.823 981 S CB 0.001 63.162 63.200 -0.064 0.000 1.333 981 S HN 0.463 nan 8.310 nan 0.000 0.663 982 P HA 0.202 nan 4.420 nan 0.000 0.268 982 P C -0.654 176.710 177.300 0.106 0.000 1.208 982 P CA 0.227 63.383 63.100 0.094 0.000 0.777 982 P CB 0.453 32.225 31.700 0.121 0.000 0.875 983 Q N 0.738 120.650 119.800 0.187 0.000 2.141 983 Q HA 0.082 4.421 4.340 -0.002 0.000 0.295 983 Q C 1.041 177.220 176.000 0.300 0.000 0.870 983 Q CA -0.447 55.462 55.803 0.178 0.000 1.096 983 Q CB 0.529 29.273 28.738 0.011 0.000 1.288 983 Q HN 0.241 nan 8.270 nan 0.000 0.418 984 L N 1.523 122.892 121.223 0.243 0.000 2.011 984 L HA -0.320 4.019 4.340 -0.002 0.000 0.225 984 L C 2.160 179.047 176.870 0.027 0.000 1.084 984 L CA 2.887 57.798 54.840 0.119 0.000 0.791 984 L CB -0.589 41.558 42.059 0.147 0.000 0.898 984 L HN 0.406 nan 8.230 nan 0.000 0.440 985 A N -1.048 121.921 122.820 0.249 0.000 1.892 985 A HA -0.329 3.990 4.320 -0.002 0.000 0.218 985 A C 2.474 180.190 177.584 0.220 0.000 1.188 985 A CA 2.336 54.616 52.037 0.406 0.000 0.631 985 A CB -0.725 18.526 19.000 0.419 0.000 0.822 985 A HN 0.574 nan 8.150 nan 0.000 0.447 986 K N -0.906 119.637 120.400 0.238 0.000 2.057 986 K HA -0.149 4.170 4.320 -0.002 0.000 0.207 986 K C 1.924 178.651 176.600 0.212 0.000 1.049 986 K CA 1.458 57.913 56.287 0.280 0.000 0.931 986 K CB -0.319 32.403 32.500 0.371 0.000 0.714 986 K HN 0.331 nan 8.250 nan 0.000 0.440 987 L N 1.631 122.948 121.223 0.156 0.000 1.944 987 L HA -0.266 4.073 4.340 -0.002 0.000 0.218 987 L C 2.285 178.948 176.870 -0.345 0.000 1.075 987 L CA 1.895 56.506 54.840 -0.382 0.000 0.767 987 L CB -0.860 40.978 42.059 -0.368 0.000 0.890 987 L HN 0.270 nan 8.230 nan 0.000 0.434 988 Q N -0.219 119.277 119.800 -0.506 0.000 2.112 988 Q HA -0.259 4.080 4.340 -0.002 0.000 0.206 988 Q C 2.194 177.968 176.000 -0.377 0.000 0.987 988 Q CA 1.801 57.212 55.803 -0.654 0.000 0.858 988 Q CB -0.785 26.931 28.738 -1.704 0.000 0.905 988 Q HN 0.626 nan 8.270 nan 0.000 0.420 989 E N 0.513 120.576 120.200 -0.229 0.000 2.049 989 E HA -0.167 4.182 4.350 -0.002 0.000 0.198 989 E C 2.038 178.567 176.600 -0.117 0.000 1.007 989 E CA 1.539 57.888 56.400 -0.086 0.000 0.809 989 E CB -0.108 29.665 29.700 0.123 0.000 0.749 989 E HN 0.249 nan 8.360 nan 0.000 0.450 990 S N -0.588 115.092 115.700 -0.034 0.000 2.356 990 S HA -0.165 4.304 4.470 -0.002 0.000 0.223 990 S C 1.958 176.549 174.600 -0.015 0.000 1.032 990 S CA 1.300 59.504 58.200 0.008 0.000 1.005 990 S CB -0.599 62.685 63.200 0.139 0.000 0.867 990 S HN 0.372 nan 8.310 nan 0.000 0.449 991 F N 2.129 121.975 119.950 -0.175 0.000 2.095 991 F HA 0.007 4.533 4.527 -0.002 0.000 0.298 991 F C 1.843 177.550 175.800 -0.155 0.000 1.104 991 F CA 1.633 59.535 58.000 -0.162 0.000 1.232 991 F CB -0.388 38.475 39.000 -0.227 0.000 0.987 991 F HN 0.228 nan 8.300 nan 0.000 0.475 992 I N -0.893 119.589 120.570 -0.148 0.000 2.916 992 I HA -0.217 3.952 4.170 -0.002 0.000 0.267 992 I C 1.826 177.831 176.117 -0.188 0.000 1.263 992 I CA 1.205 62.374 61.300 -0.219 0.000 1.471 992 I CB -0.634 37.217 38.000 -0.248 0.000 1.089 992 I HN 0.175 nan 8.210 nan 0.000 0.468 993 T N -1.461 112.960 114.554 -0.221 0.000 3.033 993 T HA 0.039 4.388 4.350 -0.002 0.000 0.248 993 T C 1.624 176.183 174.700 -0.234 0.000 1.040 993 T CA 0.769 62.748 62.100 -0.202 0.000 1.133 993 T CB 0.044 68.724 68.868 -0.313 0.000 0.895 993 T HN 0.298 nan 8.240 nan 0.000 0.465 994 H N -0.506 118.577 119.070 0.021 0.000 2.648 994 H HA 0.445 5.000 4.556 -0.002 0.000 0.265 994 H C 1.497 176.849 175.328 0.040 0.000 0.961 994 H CA 0.230 56.340 56.048 0.102 0.000 1.185 994 H CB 0.947 30.803 29.762 0.158 0.000 1.449 994 H HN 0.346 nan 8.280 nan 0.000 0.523 995 I N -0.949 119.504 120.570 -0.196 0.000 4.021 995 I HA -0.053 4.116 4.170 -0.002 0.000 0.245 995 I C 2.077 177.935 176.117 -0.431 0.000 1.093 995 I CA 0.134 61.119 61.300 -0.524 0.000 1.702 995 I CB -0.027 37.357 38.000 -1.026 0.000 1.597 995 I HN -0.181 nan 8.210 nan 0.000 0.443 996 V N 1.726 121.244 119.914 -0.658 0.000 2.392 996 V HA -0.214 3.905 4.120 -0.002 0.000 0.249 996 V C 2.446 178.465 176.094 -0.125 0.000 1.059 996 V CA 2.353 64.454 62.300 -0.332 0.000 1.051 996 V CB -1.541 30.108 31.823 -0.289 0.000 0.658 996 V HN 0.669 nan 8.190 nan 0.000 0.455 997 G N 1.332 110.068 108.800 -0.107 0.000 2.639 997 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.216 997 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.216 997 G C 0.157 175.086 174.900 0.048 0.000 1.267 997 G CA 1.319 46.422 45.100 0.006 0.000 0.801 997 G HN 0.557 nan 8.290 nan 0.000 0.592 998 P HA -0.097 nan 4.420 nan 0.000 0.217 998 P C 2.085 179.449 177.300 0.107 0.000 1.148 998 P CA 0.907 64.081 63.100 0.123 0.000 0.828 998 P CB -0.050 31.767 31.700 0.194 0.000 0.783 999 L N 0.282 121.552 121.223 0.078 0.000 2.005 999 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 999 L C 2.624 179.518 176.870 0.039 0.000 1.072 999 L CA 1.956 56.815 54.840 0.031 0.000 0.744 999 L CB -1.442 40.626 42.059 0.014 0.000 0.895 999 L HN -0.035 nan 8.230 nan 0.000 0.433 1000 C N 0.316 119.640 119.300 0.040 0.000 2.413 1000 C HA -0.136 4.323 4.460 -0.002 0.000 0.277 1000 C C 2.592 177.652 174.990 0.117 0.000 1.265 1000 C CA 0.920 59.984 59.018 0.077 0.000 1.752 1000 C CB -1.468 26.307 27.740 0.058 0.000 1.998 1000 C HN 0.641 nan 8.230 nan 0.000 0.489 1001 N N 0.644 119.405 118.700 0.102 0.000 2.058 1001 N HA -0.124 4.615 4.740 -0.002 0.000 0.191 1001 N C 1.975 177.568 175.510 0.138 0.000 1.037 1001 N CA 1.623 54.735 53.050 0.104 0.000 0.848 1001 N CB -0.840 37.704 38.487 0.095 0.000 1.021 1001 N HN 0.482 nan 8.380 nan 0.000 0.422 1002 S N 0.172 115.975 115.700 0.171 0.000 2.359 1002 S HA -0.195 4.274 4.470 -0.002 0.000 0.224 1002 S C 1.935 176.765 174.600 0.382 0.000 1.035 1002 S CA 0.932 59.288 58.200 0.261 0.000 1.018 1002 S CB -0.449 62.921 63.200 0.283 0.000 0.876 1002 S HN 0.415 nan 8.310 nan 0.000 0.448 1003 Y N 1.731 122.095 120.300 0.106 0.000 2.293 1003 Y HA -0.032 4.517 4.550 -0.002 0.000 0.291 1003 Y C 2.102 178.057 175.900 0.093 0.000 1.137 1003 Y CA 1.762 59.897 58.100 0.058 0.000 1.202 1003 Y CB -0.545 37.850 38.460 -0.109 0.000 0.990 1003 Y HN 0.346 nan 8.280 nan 0.000 0.537 1004 D N -0.464 120.007 120.400 0.118 0.000 2.123 1004 D HA -0.099 4.540 4.640 -0.002 0.000 0.200 1004 D C 2.229 178.527 176.300 -0.003 0.000 0.976 1004 D CA 1.239 55.240 54.000 0.002 0.000 0.831 1004 D CB -0.288 40.528 40.800 0.026 0.000 0.974 1004 D HN 0.333 nan 8.370 nan 0.000 0.469 1005 A N 0.515 123.370 122.820 0.058 0.000 1.978 1005 A HA -0.005 4.314 4.320 -0.002 0.000 0.220 1005 A C 2.262 179.859 177.584 0.021 0.000 1.170 1005 A CA 2.002 54.066 52.037 0.045 0.000 0.636 1005 A CB -0.824 18.218 19.000 0.071 0.000 0.810 1005 A HN 0.287 nan 8.150 nan 0.000 0.448 1006 A N -1.469 121.381 122.820 0.049 0.000 2.209 1006 A HA 0.376 4.694 4.320 -0.002 0.000 0.212 1006 A C 1.798 179.359 177.584 -0.038 0.000 1.158 1006 A CA 1.226 53.269 52.037 0.010 0.000 0.742 1006 A CB -1.121 17.961 19.000 0.137 0.000 0.790 1006 A HN 1.955 nan 8.150 nan 0.000 0.472 1007 G N -0.901 107.850 108.800 -0.082 0.000 2.272 1007 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.280 1007 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.280 1007 G C 0.359 175.161 174.900 -0.163 0.000 1.067 1007 G CA 0.511 45.542 45.100 -0.114 0.000 0.902 1007 G HN 0.584 nan 8.290 nan 0.000 0.500 1008 L N -1.185 119.843 121.223 -0.324 0.000 2.728 1008 L HA 0.418 4.757 4.340 -0.002 0.000 0.238 1008 L C 1.173 177.767 176.870 -0.461 0.000 1.143 1008 L CA -0.210 54.387 54.840 -0.404 0.000 0.937 1008 L CB 0.329 42.025 42.059 -0.606 0.000 1.225 1008 L HN 0.209 nan 8.230 nan 0.000 0.507 1009 L N 1.569 122.570 121.223 -0.370 0.000 2.276 1009 L HA 0.366 4.705 4.340 -0.002 0.000 0.286 1009 L C -2.019 174.735 176.870 -0.194 0.000 1.061 1009 L CA -1.759 52.959 54.840 -0.204 0.000 0.807 1009 L CB 1.177 43.145 42.059 -0.151 0.000 1.177 1009 L HN -0.209 nan 8.230 nan 0.000 0.429 1010 P HA 0.226 nan 4.420 nan 0.000 0.269 1010 P C -0.141 177.035 177.300 -0.207 0.000 1.217 1010 P CA -0.027 62.959 63.100 -0.189 0.000 0.783 1010 P CB 0.755 32.341 31.700 -0.190 0.000 0.898 1011 G N 0.241 108.936 108.800 -0.175 0.000 2.321 1011 G HA2 0.494 4.453 3.960 -0.002 0.000 0.296 1011 G HA3 0.494 4.453 3.960 -0.002 0.000 0.296 1011 G C -2.281 172.582 174.900 -0.060 0.000 1.287 1011 G CA -0.719 44.275 45.100 -0.178 0.000 0.846 1011 G HN 0.606 nan 8.290 nan 0.000 0.508 1012 Q N -1.100 118.704 119.800 0.007 0.000 2.379 1012 Q HA 0.556 4.895 4.340 -0.002 0.000 0.278 1012 Q C -1.460 174.632 176.000 0.152 0.000 1.068 1012 Q CA -1.114 54.781 55.803 0.153 0.000 0.816 1012 Q CB 2.064 30.916 28.738 0.190 0.000 1.387 1012 Q HN 0.622 nan 8.270 nan 0.000 0.413 1013 W N 1.946 123.389 121.300 0.238 0.000 2.181 1013 W HA 0.163 4.822 4.660 -0.002 0.000 0.335 1013 W C 0.938 177.522 176.519 0.107 0.000 1.310 1013 W CA -0.519 56.885 57.345 0.099 0.000 1.226 1013 W CB 0.578 30.048 29.460 0.017 0.000 1.155 1013 W HN 0.637 nan 8.180 nan 0.000 0.565 1014 L N 1.209 122.650 121.223 0.363 0.000 2.102 1014 L HA 0.015 4.354 4.340 -0.002 0.000 0.202 1014 L C 0.700 177.661 176.870 0.152 0.000 1.076 1014 L CA 1.213 56.181 54.840 0.213 0.000 0.761 1014 L CB -0.327 41.838 42.059 0.177 0.000 0.921 1014 L HN 0.472 nan 8.230 nan 0.000 0.444 1015 E N -0.761 119.517 120.200 0.130 0.000 2.412 1015 E HA 0.637 4.986 4.350 -0.002 0.000 0.255 1015 E C -0.692 175.901 176.600 -0.012 0.000 0.933 1015 E CA -0.911 55.519 56.400 0.049 0.000 0.823 1015 E CB 0.965 30.679 29.700 0.023 0.000 1.352 1015 E HN 0.045 nan 8.360 nan 0.000 0.406 1016 A N 0.512 123.304 122.820 -0.048 0.000 2.296 1016 A HA 0.116 4.435 4.320 -0.002 0.000 0.264 1016 A C 0.904 178.384 177.584 -0.172 0.000 1.097 1016 A CA -0.175 51.802 52.037 -0.100 0.000 0.811 1016 A CB 0.291 19.254 19.000 -0.062 0.000 1.072 1016 A HN 0.800 nan 8.150 nan 0.000 0.495 1017 E N 0.275 120.341 120.200 -0.223 0.000 2.233 1017 E HA -0.155 4.193 4.350 -0.002 0.000 0.199 1017 E C 0.050 176.550 176.600 -0.168 0.000 1.004 1017 E CA 1.375 57.621 56.400 -0.256 0.000 0.819 1017 E CB 0.019 29.585 29.700 -0.222 0.000 0.738 1017 E HN 0.592 nan 8.360 nan 0.000 0.478 1018 E N 1.361 121.492 120.200 -0.115 0.000 1.941 1018 E HA -0.001 4.348 4.350 -0.002 0.000 0.275 1018 E C -0.441 176.122 176.600 -0.062 0.000 1.113 1018 E CA 0.123 56.477 56.400 -0.076 0.000 0.878 1018 E CB 0.415 30.082 29.700 -0.056 0.000 1.070 1018 E HN 0.383 nan 8.360 nan 0.000 0.399 1019 D N 1.429 121.794 120.400 -0.059 0.000 2.599 1019 D HA -0.000 4.639 4.640 -0.002 0.000 0.249 1019 D C 0.538 176.825 176.300 -0.021 0.000 1.313 1019 D CA -0.423 53.556 54.000 -0.035 0.000 0.815 1019 D CB 0.187 40.967 40.800 -0.035 0.000 1.077 1019 D HN 0.079 nan 8.370 nan 0.000 0.492 1020 N N 0.849 119.535 118.700 -0.024 0.000 2.273 1020 N HA 0.095 4.834 4.740 -0.002 0.000 0.259 1020 N C -0.187 175.317 175.510 -0.009 0.000 1.320 1020 N CA 0.468 53.509 53.050 -0.016 0.000 0.931 1020 N CB 0.451 38.926 38.487 -0.019 0.000 1.075 1020 N HN 0.046 nan 8.380 nan 0.000 0.433 1021 D N -5.161 115.234 120.400 -0.008 0.000 2.809 1021 D HA 0.421 5.060 4.640 -0.002 0.000 0.336 1021 D C -0.790 175.507 176.300 -0.006 0.000 1.367 1021 D CA 0.473 54.470 54.000 -0.005 0.000 0.815 1021 D CB 0.944 41.744 40.800 -0.001 0.000 1.381 1021 D HN 0.622 nan 8.370 nan 0.000 0.471 1022 T N -1.669 112.882 114.554 -0.004 0.000 3.207 1022 T HA 0.469 4.818 4.350 -0.002 0.000 0.277 1022 T C 0.207 174.906 174.700 -0.002 0.000 0.865 1022 T CA 1.195 63.293 62.100 -0.004 0.000 0.857 1022 T CB 0.339 69.204 68.868 -0.005 0.000 1.240 1022 T HN 0.551 nan 8.240 nan 0.000 0.618 1023 E N 0.305 120.504 120.200 -0.001 0.000 2.781 1023 E HA 0.682 5.031 4.350 -0.002 0.000 0.352 1023 E C -0.165 176.436 176.600 0.001 0.000 1.075 1023 E CA 0.396 56.796 56.400 -0.000 0.000 0.863 1023 E CB -0.708 28.992 29.700 -0.000 0.000 1.410 1023 E HN 1.169 nan 8.360 nan 0.000 0.393 1054 R N 0.602 121.143 120.500 0.068 0.000 2.650 1054 R HA 0.528 4.867 4.340 -0.002 0.000 0.212 1054 R C 0.846 177.184 176.300 0.063 0.000 0.904 1054 R CA 0.830 56.958 56.100 0.047 0.000 1.021 1054 R CB -0.362 29.945 30.300 0.012 0.000 1.519 1054 R HN 0.521 nan 8.270 nan 0.000 0.639 1055 R N 1.606 122.144 120.500 0.062 0.000 2.594 1055 R HA 0.247 4.586 4.340 -0.002 0.000 0.272 1055 R C -0.551 175.885 176.300 0.226 0.000 1.074 1055 R CA -0.345 55.801 56.100 0.078 0.000 1.105 1055 R CB 0.483 30.734 30.300 -0.081 0.000 1.008 1055 R HN 0.366 nan 8.270 nan 0.000 0.472 1056 R N 2.918 123.533 120.500 0.193 0.000 2.531 1056 R HA 0.322 4.661 4.340 -0.002 0.000 0.273 1056 R C -0.038 176.435 176.300 0.288 0.000 1.070 1056 R CA -0.380 55.844 56.100 0.207 0.000 1.112 1056 R CB 0.856 31.246 30.300 0.151 0.000 1.049 1056 R HN 0.516 nan 8.270 nan 0.000 0.508 1057 I N 2.081 122.771 120.570 0.201 0.000 2.865 1057 I HA 0.351 4.520 4.170 -0.002 0.000 0.302 1057 I C -1.688 174.511 176.117 0.137 0.000 1.140 1057 I CA -0.963 60.419 61.300 0.137 0.000 1.021 1057 I CB 2.225 40.161 38.000 -0.107 0.000 1.233 1057 I HN 0.540 nan 8.210 nan 0.000 0.427 1058 F N 7.492 127.415 119.950 -0.045 0.000 2.388 1058 F HA 0.485 5.010 4.527 -0.002 0.000 0.358 1058 F C -0.734 174.934 175.800 -0.219 0.000 1.122 1058 F CA -0.614 57.304 58.000 -0.136 0.000 1.056 1058 F CB 0.812 39.736 39.000 -0.126 0.000 1.155 1058 F HN 0.492 nan 8.300 nan 0.000 0.461 1059 C N 8.145 126.871 119.300 -0.957 0.000 2.251 1059 C HA 0.261 4.720 4.460 -0.002 0.000 0.323 1059 C C 1.565 175.818 174.990 -1.229 0.000 1.241 1059 C CA -0.371 58.133 59.018 -0.856 0.000 1.601 1059 C CB -0.199 27.289 27.740 -0.421 0.000 2.251 1059 C HN 1.125 nan 8.230 nan 0.000 0.488 1060 Q N 2.832 121.949 119.800 -1.138 0.000 1.985 1060 Q HA -0.239 4.100 4.340 -0.002 0.000 0.207 1060 Q C 1.841 177.585 176.000 -0.427 0.000 0.996 1060 Q CA 2.741 58.073 55.803 -0.786 0.000 0.851 1060 Q CB -0.079 28.479 28.738 -0.300 0.000 0.921 1060 Q HN 0.943 nan 8.270 nan 0.000 0.418 1061 L N -1.234 119.767 121.223 -0.370 0.000 2.456 1061 L HA -0.008 4.331 4.340 -0.002 0.000 0.224 1061 L C 2.132 179.001 176.870 -0.001 0.000 1.148 1061 L CA 1.322 56.117 54.840 -0.075 0.000 0.825 1061 L CB -0.587 41.234 42.059 -0.397 0.000 0.937 1061 L HN 0.249 nan 8.230 nan 0.000 0.450 1062 M N -0.453 119.073 119.600 -0.124 0.000 2.200 1062 M HA -0.066 4.413 4.480 -0.002 0.000 0.265 1062 M C 2.250 178.646 176.300 0.161 0.000 1.066 1062 M CA 1.730 57.035 55.300 0.010 0.000 1.127 1062 M CB -0.681 31.899 32.600 -0.032 0.000 1.379 1062 M HN 0.444 nan 8.290 nan 0.000 0.420 1063 H N -2.231 116.782 119.070 -0.096 0.000 2.372 1063 H HA -0.069 4.486 4.556 -0.002 0.000 0.301 1063 H C 1.874 177.242 175.328 0.065 0.000 1.065 1063 H CA 0.962 57.005 56.048 -0.008 0.000 1.364 1063 H CB -0.079 29.698 29.762 0.026 0.000 1.406 1063 H HN 0.408 nan 8.280 nan 0.000 0.521 1064 H N 0.538 119.749 119.070 0.236 0.000 2.390 1064 H HA -0.140 4.415 4.556 -0.002 0.000 0.298 1064 H C 2.349 177.784 175.328 0.178 0.000 1.106 1064 H CA 0.990 57.166 56.048 0.213 0.000 1.297 1064 H CB -0.216 29.692 29.762 0.243 0.000 1.375 1064 H HN 0.223 nan 8.280 nan 0.000 0.509 1065 L N 0.447 121.840 121.223 0.282 0.000 2.056 1065 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 1065 L C 2.344 179.343 176.870 0.215 0.000 1.078 1065 L CA 1.733 56.694 54.840 0.202 0.000 0.749 1065 L CB -0.731 41.421 42.059 0.156 0.000 0.901 1065 L HN 0.167 nan 8.230 nan 0.000 0.433 1066 T N -0.974 113.689 114.554 0.181 0.000 2.821 1066 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 1066 T C 1.698 176.499 174.700 0.169 0.000 1.046 1066 T CA 1.201 63.388 62.100 0.144 0.000 1.139 1066 T CB -0.142 68.752 68.868 0.043 0.000 0.871 1066 T HN 0.292 nan 8.240 nan 0.000 0.454 1067 E N 1.809 122.115 120.200 0.176 0.000 2.007 1067 E HA -0.064 4.285 4.350 -0.002 0.000 0.194 1067 E C 2.299 179.019 176.600 0.200 0.000 0.999 1067 E CA 0.841 57.344 56.400 0.171 0.000 0.811 1067 E CB -0.656 29.162 29.700 0.196 0.000 0.762 1067 E HN 0.397 nan 8.360 nan 0.000 0.450 1068 N N 0.818 119.671 118.700 0.255 0.000 2.192 1068 N HA -0.192 4.547 4.740 -0.002 0.000 0.188 1068 N C 1.772 177.507 175.510 0.375 0.000 1.013 1068 N CA 0.883 54.125 53.050 0.320 0.000 0.863 1068 N CB -0.512 38.187 38.487 0.352 0.000 0.990 1068 N HN 0.308 nan 8.380 nan 0.000 0.430 1069 H N 1.779 121.006 119.070 0.261 0.000 2.352 1069 H HA -0.020 4.535 4.556 -0.002 0.000 0.299 1069 H C 1.651 177.108 175.328 0.214 0.000 1.097 1069 H CA 1.462 57.677 56.048 0.279 0.000 1.311 1069 H CB 0.236 30.097 29.762 0.165 0.000 1.377 1069 H HN 0.201 nan 8.280 nan 0.000 0.504 1070 K N 0.423 121.007 120.400 0.307 0.000 2.001 1070 K HA -0.147 4.172 4.320 -0.002 0.000 0.214 1070 K C 2.046 178.684 176.600 0.063 0.000 1.050 1070 K CA 1.863 58.244 56.287 0.157 0.000 0.934 1070 K CB -0.391 32.155 32.500 0.077 0.000 0.718 1070 K HN 0.453 nan 8.250 nan 0.000 0.443 1071 I N -2.463 118.048 120.570 -0.098 0.000 3.472 1071 I HA -0.078 4.091 4.170 -0.002 0.000 0.313 1071 I C 0.186 175.893 176.117 -0.683 0.000 1.173 1071 I CA 0.815 61.885 61.300 -0.385 0.000 1.198 1071 I CB -0.672 37.011 38.000 -0.529 0.000 0.992 1071 I HN 0.273 nan 8.210 nan 0.000 0.538 1072 W N 0.256 121.628 121.300 0.120 0.000 2.396 1072 W HA 0.279 4.938 4.660 -0.002 0.000 0.216 1072 W C 1.197 177.788 176.519 0.119 0.000 0.949 1072 W CA -0.601 56.804 57.345 0.100 0.000 1.168 1072 W CB 0.372 29.875 29.460 0.072 0.000 0.829 1072 W HN -0.213 nan 8.180 nan 0.000 0.663 1073 K N 0.000 120.604 120.400 0.340 0.000 2.780 1073 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 1073 K CA 0.000 56.446 56.287 0.264 0.000 0.838 1073 K CB 0.000 32.634 32.500 0.223 0.000 1.064 1073 K HN 0.000 nan 8.250 nan 0.000 0.543