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 2eb3_1_A DATA FIRST_RESID 696 DATA SEQUENCE GEAPNQALLR ILKETEFKKI KVLGSXAFGT VYKGLWIPEG EKVKIPVAIK DATA SEQUENCE ELREATSPKA NKEILDEAYV MASVDNPHVC RLLGICLTST VQLITQLMPF DATA SEQUENCE GCLLDYVREH KDNIGSQYLL NWCVQIAKGM NYLEDRRLVH RDLAARNVLV DATA SEQUENCE KTPQHVKITD FGRAKLXXXX XXXXXXXXXX VPIKWMALES ILHRIYTHQS DATA SEQUENCE DVWSYGVTVW ELMTFGSKPY DGIPASEISS ILEKGERLPQ PPICTIDVYM DATA SEQUENCE IMVKCWMIDA DSRPKFRELI IEFSKMARDP QRYLVIQGDE RMHLPXXXXX DATA SEQUENCE XXXXXXXXXE DMDDVVDADE YLI 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 696 G HA2 0.000 nan 3.960 nan 0.000 0.244 696 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 696 G C 0.000 174.911 174.900 0.019 0.000 0.946 696 G CA 0.000 45.110 45.100 0.016 0.000 0.502 697 E N 1.022 121.236 120.200 0.023 0.000 3.446 697 E HA 0.823 5.174 4.350 0.001 0.000 0.229 697 E C 0.792 177.405 176.600 0.022 0.000 0.740 697 E CA -0.562 55.851 56.400 0.022 0.000 1.531 697 E CB 0.538 30.253 29.700 0.025 0.000 1.891 697 E HN 0.641 nan 8.360 nan 0.000 0.383 698 A N 0.910 123.743 122.820 0.022 0.000 2.287 698 A HA 0.470 4.790 4.320 0.001 0.000 0.273 698 A C -2.161 175.440 177.584 0.028 0.000 1.091 698 A CA -1.149 50.900 52.037 0.021 0.000 0.817 698 A CB -0.613 18.397 19.000 0.015 0.000 1.069 698 A HN 0.378 nan 8.150 nan 0.000 0.492 699 P HA 0.189 nan 4.420 nan 0.000 0.282 699 P C -0.806 176.510 177.300 0.025 0.000 1.274 699 P CA -0.330 62.787 63.100 0.028 0.000 0.770 699 P CB 0.359 32.071 31.700 0.021 0.000 0.867 700 N N 2.891 121.612 118.700 0.035 0.000 2.421 700 N HA -0.018 4.722 4.740 0.001 0.000 0.260 700 N C 0.273 175.778 175.510 -0.009 0.000 1.173 700 N CA 0.247 53.305 53.050 0.014 0.000 0.960 700 N CB 0.144 38.646 38.487 0.026 0.000 1.273 700 N HN 0.310 nan 8.380 nan 0.000 0.497 701 Q N 1.383 121.177 119.800 -0.009 0.000 2.247 701 Q HA 0.207 4.548 4.340 0.001 0.000 0.205 701 Q C 0.197 176.181 176.000 -0.027 0.000 0.896 701 Q CA -0.333 55.462 55.803 -0.013 0.000 0.950 701 Q CB 0.334 29.070 28.738 -0.003 0.000 1.054 701 Q HN 0.618 nan 8.270 nan 0.000 0.482 702 A N 0.947 123.738 122.820 -0.049 0.000 2.483 702 A HA 0.193 4.513 4.320 0.001 0.000 0.238 702 A C -0.315 177.233 177.584 -0.060 0.000 1.070 702 A CA -0.160 51.841 52.037 -0.059 0.000 0.770 702 A CB 0.244 19.186 19.000 -0.096 0.000 1.008 702 A HN 0.221 nan 8.150 nan 0.000 0.497 703 L N 1.612 122.808 121.223 -0.045 0.000 2.307 703 L HA 0.381 4.721 4.340 0.001 0.000 0.282 703 L C 0.113 176.957 176.870 -0.043 0.000 1.051 703 L CA 0.028 54.847 54.840 -0.034 0.000 0.804 703 L CB 1.220 43.268 42.059 -0.018 0.000 1.197 703 L HN 0.660 nan 8.230 nan 0.000 0.431 704 L N 4.518 125.718 121.223 -0.039 0.000 2.264 704 L HA 0.428 4.769 4.340 0.001 0.000 0.287 704 L C 0.122 176.978 176.870 -0.023 0.000 1.039 704 L CA -0.578 54.236 54.840 -0.043 0.000 0.829 704 L CB 0.509 42.544 42.059 -0.040 0.000 1.211 704 L HN 0.657 nan 8.230 nan 0.000 0.427 705 R N 5.297 125.782 120.500 -0.025 0.000 2.234 705 R HA 0.412 4.752 4.340 0.001 0.000 0.324 705 R C -0.705 175.580 176.300 -0.025 0.000 1.054 705 R CA -0.338 55.761 56.100 -0.001 0.000 0.912 705 R CB 0.603 30.922 30.300 0.031 0.000 1.030 705 R HN 0.600 nan 8.270 nan 0.000 0.455 706 I N 6.141 126.714 120.570 0.005 0.000 2.315 706 I HA 0.150 4.321 4.170 0.001 0.000 0.291 706 I C -0.577 175.558 176.117 0.030 0.000 1.006 706 I CA -0.733 60.567 61.300 0.001 0.000 1.265 706 I CB 1.209 39.219 38.000 0.016 0.000 1.387 706 I HN 0.425 nan 8.210 nan 0.000 0.475 707 L N 7.086 128.312 121.223 0.005 0.000 2.334 707 L HA 0.390 4.730 4.340 0.001 0.000 0.275 707 L C 0.199 177.166 176.870 0.162 0.000 1.036 707 L CA -0.341 54.544 54.840 0.076 0.000 0.807 707 L CB 1.052 43.056 42.059 -0.093 0.000 1.231 707 L HN 0.405 nan 8.230 nan 0.000 0.438 708 K N 1.069 121.595 120.400 0.209 0.000 2.297 708 K HA 0.046 4.367 4.320 0.001 0.000 0.286 708 K C 0.849 177.534 176.600 0.142 0.000 1.053 708 K CA -0.104 56.274 56.287 0.151 0.000 0.940 708 K CB 0.965 33.533 32.500 0.113 0.000 1.019 708 K HN 0.594 nan 8.250 nan 0.000 0.475 709 E N 2.043 122.255 120.200 0.020 0.000 2.197 709 E HA -0.300 4.051 4.350 0.001 0.000 0.205 709 E C 1.211 177.508 176.600 -0.505 0.000 1.029 709 E CA 2.798 59.050 56.400 -0.246 0.000 0.828 709 E CB 0.005 29.608 29.700 -0.161 0.000 0.737 709 E HN 0.784 nan 8.360 nan 0.000 0.464 710 T N -2.579 111.843 114.554 -0.220 0.000 2.985 710 T HA -0.007 4.343 4.350 0.001 0.000 0.266 710 T C 1.565 176.210 174.700 -0.091 0.000 1.076 710 T CA 0.908 62.900 62.100 -0.181 0.000 1.135 710 T CB -0.297 68.523 68.868 -0.079 0.000 0.890 710 T HN 0.244 nan 8.240 nan 0.000 0.480 711 E N 0.778 121.028 120.200 0.084 0.000 2.396 711 E HA 0.043 4.394 4.350 0.001 0.000 0.200 711 E C 0.081 176.986 176.600 0.508 0.000 1.023 711 E CA 0.673 57.269 56.400 0.326 0.000 0.857 711 E CB -0.228 29.815 29.700 0.571 0.000 0.775 711 E HN 0.855 nan 8.360 nan 0.000 0.525 712 F N -0.660 119.392 119.950 0.170 0.000 2.643 712 F HA 0.550 5.078 4.527 0.001 0.000 0.314 712 F C -1.165 174.660 175.800 0.042 0.000 1.096 712 F CA -1.659 56.430 58.000 0.148 0.000 0.953 712 F CB 1.264 40.334 39.000 0.117 0.000 1.345 712 F HN -0.368 nan 8.300 nan 0.000 0.468 713 K N 0.853 121.359 120.400 0.177 0.000 2.513 713 K HA 0.514 4.834 4.320 0.001 0.000 0.251 713 K C -1.680 174.975 176.600 0.093 0.000 0.939 713 K CA -1.014 55.286 56.287 0.021 0.000 0.793 713 K CB 2.434 34.928 32.500 -0.010 0.000 1.241 713 K HN 0.686 nan 8.250 nan 0.000 0.431 714 K N 2.370 122.781 120.400 0.019 0.000 2.219 714 K HA 0.203 4.523 4.320 0.001 0.000 0.258 714 K C 0.202 176.831 176.600 0.049 0.000 1.008 714 K CA -0.486 55.815 56.287 0.022 0.000 0.928 714 K CB 0.516 32.922 32.500 -0.157 0.000 0.983 714 K HN 0.522 nan 8.250 nan 0.000 0.484 715 I N 0.369 120.995 120.570 0.094 0.000 4.228 715 I HA 0.017 4.188 4.170 0.001 0.000 0.298 715 I C -0.074 176.099 176.117 0.093 0.000 1.206 715 I CA 0.643 61.988 61.300 0.075 0.000 1.322 715 I CB 0.182 38.219 38.000 0.061 0.000 1.411 715 I HN 0.728 nan 8.210 nan 0.000 0.454 716 K N 0.066 120.549 120.400 0.138 0.000 2.622 716 K HA 0.373 4.694 4.320 0.001 0.000 0.273 716 K C -1.169 175.493 176.600 0.104 0.000 0.957 716 K CA -0.645 55.712 56.287 0.117 0.000 0.861 716 K CB 2.047 34.577 32.500 0.049 0.000 1.405 716 K HN -0.261 nan 8.250 nan 0.000 0.406 717 V N 2.456 122.373 119.914 0.005 0.000 2.872 717 V HA -0.043 4.078 4.120 0.001 0.000 0.307 717 V C 0.579 176.591 176.094 -0.136 0.000 1.072 717 V CA 0.022 62.190 62.300 -0.220 0.000 1.148 717 V CB 0.908 32.568 31.823 -0.273 0.000 0.954 717 V HN 0.718 nan 8.190 nan 0.000 0.490 718 L N 2.305 123.424 121.223 -0.173 0.000 2.685 718 L HA 0.620 4.961 4.340 0.001 0.000 0.235 718 L C 0.664 177.473 176.870 -0.101 0.000 1.070 718 L CA 1.441 56.223 54.840 -0.098 0.000 0.888 718 L CB 0.266 42.285 42.059 -0.067 0.000 1.203 718 L HN 0.921 nan 8.230 nan 0.000 0.499 719 G N -2.013 106.697 108.800 -0.149 0.000 2.340 719 G HA2 0.406 4.366 3.960 0.001 0.000 0.300 719 G HA3 0.406 4.366 3.960 0.001 0.000 0.300 719 G C -1.404 173.410 174.900 -0.144 0.000 1.488 719 G CA -0.307 44.723 45.100 -0.116 0.000 0.878 719 G HN -0.105 nan 8.290 nan 0.000 0.618 723 F N 0.166 120.106 119.950 -0.017 0.000 2.514 723 F HA 0.545 5.073 4.527 0.001 0.000 0.374 723 F C 0.209 176.003 175.800 -0.010 0.000 1.532 723 F CA 0.807 58.800 58.000 -0.012 0.000 1.082 723 F CB 1.256 40.249 39.000 -0.011 0.000 1.610 723 F HN 1.392 nan 8.300 nan 0.000 0.531 724 G N 0.408 109.155 108.800 -0.089 0.000 2.691 724 G HA2 0.444 4.404 3.960 0.001 0.000 0.298 724 G HA3 0.444 4.404 3.960 0.001 0.000 0.298 724 G C -1.784 173.061 174.900 -0.091 0.000 1.471 724 G CA -0.640 44.424 45.100 -0.060 0.000 0.912 724 G HN 0.096 nan 8.290 nan 0.000 0.553 725 T N 0.169 114.678 114.554 -0.074 0.000 2.779 725 T HA 0.592 4.943 4.350 0.001 0.000 0.280 725 T C -0.454 174.182 174.700 -0.107 0.000 0.987 725 T CA -0.387 61.629 62.100 -0.140 0.000 0.966 725 T CB 1.209 69.965 68.868 -0.187 0.000 0.933 725 T HN 0.558 nan 8.240 nan 0.000 0.442 726 V N 6.769 126.575 119.914 -0.180 0.000 2.427 726 V HA 0.505 4.626 4.120 0.001 0.000 0.286 726 V C -0.956 175.027 176.094 -0.186 0.000 1.034 726 V CA -0.611 61.642 62.300 -0.080 0.000 0.893 726 V CB 0.700 32.490 31.823 -0.054 0.000 0.982 726 V HN 0.844 nan 8.190 nan 0.000 0.452 727 Y N 2.678 122.966 120.300 -0.019 0.000 2.509 727 Y HA 0.520 5.070 4.550 0.001 0.000 0.341 727 Y C 0.268 176.164 175.900 -0.007 0.000 1.038 727 Y CA -1.189 56.907 58.100 -0.006 0.000 1.089 727 Y CB 1.392 39.860 38.460 0.013 0.000 1.241 727 Y HN 0.502 nan 8.280 nan 0.000 0.468 728 K N 1.180 121.673 120.400 0.155 0.000 2.172 728 K HA 0.753 5.073 4.320 0.001 0.000 0.276 728 K C -0.361 176.304 176.600 0.109 0.000 1.013 728 K CA -0.205 56.134 56.287 0.086 0.000 0.913 728 K CB 0.785 33.310 32.500 0.041 0.000 1.055 728 K HN 0.942 nan 8.250 nan 0.000 0.461 729 G N 2.531 111.384 108.800 0.088 0.000 2.554 729 G HA2 0.416 4.377 3.960 0.001 0.000 0.306 729 G HA3 0.416 4.377 3.960 0.001 0.000 0.306 729 G C -1.830 173.135 174.900 0.108 0.000 1.320 729 G CA -0.895 44.268 45.100 0.105 0.000 0.800 729 G HN 0.521 nan 8.290 nan 0.000 0.481 730 L N -0.538 120.772 121.223 0.145 0.000 2.354 730 L HA 0.712 5.052 4.340 0.001 0.000 0.269 730 L C -1.378 175.668 176.870 0.293 0.000 1.005 730 L CA -0.831 54.105 54.840 0.161 0.000 0.819 730 L CB 2.683 44.800 42.059 0.098 0.000 1.311 730 L HN 0.672 nan 8.230 nan 0.000 0.423 731 W N 4.570 125.888 121.300 0.031 0.000 2.739 731 W HA 0.606 5.267 4.660 0.001 0.000 0.331 731 W C -1.526 174.982 176.519 -0.020 0.000 1.049 731 W CA -1.007 56.368 57.345 0.051 0.000 1.234 731 W CB 1.067 30.512 29.460 -0.025 0.000 1.404 731 W HN 0.166 nan 8.180 nan 0.000 0.477 732 I N 8.560 129.061 120.570 -0.116 0.000 2.503 732 I HA 0.206 4.377 4.170 0.001 0.000 0.277 732 I C -1.988 173.835 176.117 -0.489 0.000 1.078 732 I CA -1.865 59.220 61.300 -0.359 0.000 1.184 732 I CB 0.689 38.609 38.000 -0.133 0.000 1.353 732 I HN 0.088 nan 8.210 nan 0.000 0.490 733 P HA -0.137 nan 4.420 nan 0.000 0.264 733 P C 0.830 178.009 177.300 -0.201 0.000 1.156 733 P CA 0.594 63.317 63.100 -0.628 0.000 0.756 733 P CB 0.687 31.911 31.700 -0.793 0.000 0.764 734 E N 2.792 122.988 120.200 -0.007 0.000 2.843 734 E HA -0.249 4.101 4.350 0.001 0.000 0.230 734 E C 0.975 177.561 176.600 -0.023 0.000 0.862 734 E CA 2.601 59.015 56.400 0.024 0.000 1.153 734 E CB -1.188 28.543 29.700 0.052 0.000 1.246 734 E HN 0.618 nan 8.360 nan 0.000 0.482 735 G N -0.500 108.286 108.800 -0.023 0.000 3.205 735 G HA2 0.443 4.404 3.960 0.001 0.000 0.343 735 G HA3 0.443 4.404 3.960 0.001 0.000 0.343 735 G C -0.271 174.600 174.900 -0.048 0.000 1.305 735 G CA -0.180 44.901 45.100 -0.033 0.000 1.120 735 G HN 0.235 nan 8.290 nan 0.000 0.472 736 E N 0.905 121.051 120.200 -0.090 0.000 2.702 736 E HA 0.057 4.407 4.350 0.001 0.000 0.225 736 E C 0.181 176.717 176.600 -0.107 0.000 0.942 736 E CA -0.463 55.879 56.400 -0.096 0.000 1.210 736 E CB 0.628 30.248 29.700 -0.133 0.000 1.143 736 E HN 0.206 nan 8.360 nan 0.000 0.544 737 K N 0.642 120.978 120.400 -0.108 0.000 3.156 737 K HA -0.155 4.166 4.320 0.001 0.000 0.266 737 K C -0.713 175.816 176.600 -0.119 0.000 0.966 737 K CA 0.543 56.773 56.287 -0.094 0.000 0.719 737 K CB -1.974 30.491 32.500 -0.059 0.000 1.333 737 K HN 0.221 nan 8.250 nan 0.000 0.468 738 V N -0.598 119.203 119.914 -0.188 0.000 2.808 738 V HA 0.566 4.686 4.120 0.001 0.000 0.308 738 V C -1.075 174.851 176.094 -0.281 0.000 1.099 738 V CA -0.912 61.250 62.300 -0.231 0.000 0.920 738 V CB 1.894 33.525 31.823 -0.319 0.000 1.014 738 V HN 0.332 nan 8.190 nan 0.000 0.425 739 K N 6.687 126.963 120.400 -0.207 0.000 2.345 739 K HA 0.675 4.995 4.320 0.001 0.000 0.255 739 K C -1.299 175.218 176.600 -0.139 0.000 0.934 739 K CA -0.489 55.699 56.287 -0.164 0.000 0.801 739 K CB 2.393 34.846 32.500 -0.080 0.000 1.137 739 K HN 0.620 nan 8.250 nan 0.000 0.424 740 I N 4.328 124.835 120.570 -0.106 0.000 2.382 740 I HA 0.267 4.437 4.170 0.001 0.000 0.286 740 I C -2.386 173.784 176.117 0.090 0.000 1.002 740 I CA -2.688 58.608 61.300 -0.007 0.000 1.135 740 I CB 1.872 39.880 38.000 0.013 0.000 1.288 740 I HN 0.245 nan 8.210 nan 0.000 0.448 741 P HA 0.088 nan 4.420 nan 0.000 0.267 741 P C -0.670 176.668 177.300 0.065 0.000 1.209 741 P CA 0.015 63.147 63.100 0.053 0.000 0.763 741 P CB 0.654 32.369 31.700 0.025 0.000 0.816 742 V N 0.475 120.424 119.914 0.059 0.000 3.182 742 V HA 0.962 5.083 4.120 0.001 0.000 0.308 742 V C -1.158 174.935 176.094 -0.001 0.000 1.240 742 V CA -1.637 60.675 62.300 0.021 0.000 1.063 742 V CB 1.840 33.658 31.823 -0.008 0.000 1.076 742 V HN 0.449 nan 8.190 nan 0.000 0.446 743 A N 1.523 124.321 122.820 -0.038 0.000 2.331 743 A HA 0.906 5.226 4.320 0.001 0.000 0.320 743 A C -0.755 176.793 177.584 -0.060 0.000 1.138 743 A CA -0.634 51.389 52.037 -0.022 0.000 0.790 743 A CB 0.794 19.779 19.000 -0.026 0.000 1.206 743 A HN 0.915 nan 8.150 nan 0.000 0.470 744 I N 2.310 122.883 120.570 0.004 0.000 2.354 744 I HA 0.324 4.494 4.170 0.001 0.000 0.286 744 I C 0.141 176.313 176.117 0.091 0.000 1.007 744 I CA -0.318 60.971 61.300 -0.018 0.000 1.167 744 I CB 1.584 39.592 38.000 0.013 0.000 1.320 744 I HN 0.598 nan 8.210 nan 0.000 0.458 745 K N 6.189 126.599 120.400 0.017 0.000 2.213 745 K HA 0.400 4.720 4.320 0.001 0.000 0.270 745 K C -0.730 175.901 176.600 0.052 0.000 1.002 745 K CA -0.445 55.868 56.287 0.043 0.000 0.868 745 K CB 1.356 33.849 32.500 -0.011 0.000 1.093 745 K HN 0.584 nan 8.250 nan 0.000 0.454 746 E N 5.376 125.636 120.200 0.100 0.000 2.244 746 E HA 0.179 4.529 4.350 0.001 0.000 0.260 746 E C -0.865 175.768 176.600 0.055 0.000 0.884 746 E CA -0.732 55.718 56.400 0.084 0.000 0.777 746 E CB 0.840 30.619 29.700 0.132 0.000 1.197 746 E HN 0.484 nan 8.360 nan 0.000 0.416 747 L N 3.166 124.416 121.223 0.045 0.000 2.573 747 L HA 0.034 4.375 4.340 0.001 0.000 0.290 747 L C 1.227 178.099 176.870 0.004 0.000 1.247 747 L CA 0.476 55.350 54.840 0.058 0.000 0.876 747 L CB -0.044 42.072 42.059 0.095 0.000 1.123 747 L HN 0.550 nan 8.230 nan 0.000 0.505 748 R N 2.000 122.427 120.500 -0.122 0.000 2.802 748 R HA -0.100 4.241 4.340 0.001 0.000 0.264 748 R C 0.840 177.104 176.300 -0.058 0.000 0.996 748 R CA 0.052 56.001 56.100 -0.253 0.000 1.123 748 R CB 0.267 30.099 30.300 -0.781 0.000 0.996 748 R HN 0.695 nan 8.270 nan 0.000 0.444 749 E N 0.681 120.851 120.200 -0.050 0.000 2.483 749 E HA -0.199 4.152 4.350 0.001 0.000 0.205 749 E C 0.368 176.993 176.600 0.041 0.000 1.075 749 E CA 0.678 57.080 56.400 0.003 0.000 0.889 749 E CB -0.019 29.680 29.700 -0.002 0.000 0.816 749 E HN 0.555 nan 8.360 nan 0.000 0.567 750 A N 0.477 123.350 122.820 0.087 0.000 2.445 750 A HA 0.360 4.681 4.320 0.001 0.000 0.270 750 A C 0.674 178.331 177.584 0.121 0.000 1.495 750 A CA 0.179 52.304 52.037 0.148 0.000 0.840 750 A CB 0.908 20.098 19.000 0.316 0.000 1.472 750 A HN 0.074 nan 8.150 nan 0.000 0.541 751 T N -0.269 114.353 114.554 0.114 0.000 3.872 751 T HA 0.284 4.635 4.350 0.001 0.000 0.167 751 T C -0.792 173.935 174.700 0.044 0.000 0.514 751 T CA 0.216 62.360 62.100 0.073 0.000 0.957 751 T CB -1.381 67.516 68.868 0.049 0.000 1.330 751 T HN 1.551 nan 8.240 nan 0.000 0.527 752 S N 2.787 118.506 115.700 0.032 0.000 2.457 752 S HA 0.575 5.046 4.470 0.001 0.000 0.289 752 S C -1.645 172.945 174.600 -0.017 0.000 1.163 752 S CA -1.227 56.967 58.200 -0.009 0.000 1.078 752 S CB 1.560 64.727 63.200 -0.055 0.000 0.987 752 S HN 0.258 nan 8.310 nan 0.000 0.482 753 P HA -0.176 nan 4.420 nan 0.000 0.220 753 P C 1.073 178.356 177.300 -0.029 0.000 1.144 753 P CA 1.228 64.317 63.100 -0.019 0.000 0.808 753 P CB 0.146 31.835 31.700 -0.020 0.000 0.763 754 K N -1.610 118.765 120.400 -0.043 0.000 2.190 754 K HA 0.206 4.527 4.320 0.001 0.000 0.202 754 K C 2.041 178.610 176.600 -0.052 0.000 1.045 754 K CA 1.124 57.378 56.287 -0.054 0.000 0.976 754 K CB -0.947 31.508 32.500 -0.075 0.000 0.849 754 K HN -0.005 nan 8.250 nan 0.000 0.468 755 A N 2.095 124.879 122.820 -0.060 0.000 1.877 755 A HA -0.211 4.109 4.320 0.001 0.000 0.216 755 A C 2.029 179.620 177.584 0.013 0.000 1.186 755 A CA 1.997 54.017 52.037 -0.029 0.000 0.620 755 A CB -0.637 18.355 19.000 -0.012 0.000 0.822 755 A HN 0.271 nan 8.150 nan 0.000 0.443 756 N N -0.437 118.271 118.700 0.014 0.000 2.223 756 N HA -0.119 4.622 4.740 0.001 0.000 0.185 756 N C 1.654 177.164 175.510 0.001 0.000 1.016 756 N CA 1.206 54.266 53.050 0.017 0.000 0.863 756 N CB -0.185 38.312 38.487 0.016 0.000 0.983 756 N HN 0.422 nan 8.380 nan 0.000 0.429 757 K N 0.970 121.363 120.400 -0.011 0.000 2.296 757 K HA -0.051 4.270 4.320 0.001 0.000 0.200 757 K C 1.585 178.170 176.600 -0.025 0.000 1.048 757 K CA 0.632 56.907 56.287 -0.020 0.000 0.966 757 K CB 0.139 32.622 32.500 -0.028 0.000 0.754 757 K HN 0.345 nan 8.250 nan 0.000 0.466 758 E N 0.732 120.917 120.200 -0.025 0.000 2.051 758 E HA -0.114 4.236 4.350 0.001 0.000 0.189 758 E C 2.116 178.700 176.600 -0.026 0.000 0.979 758 E CA 0.593 56.975 56.400 -0.030 0.000 0.803 758 E CB -0.139 29.543 29.700 -0.030 0.000 0.761 758 E HN 0.279 nan 8.360 nan 0.000 0.451 759 I N 0.855 121.417 120.570 -0.013 0.000 2.248 759 I HA -0.269 3.902 4.170 0.001 0.000 0.248 759 I C 1.814 177.918 176.117 -0.022 0.000 1.107 759 I CA 0.812 62.102 61.300 -0.017 0.000 1.373 759 I CB 0.056 38.056 38.000 -0.001 0.000 1.055 759 I HN 0.280 nan 8.210 nan 0.000 0.418 760 L N 0.377 121.594 121.223 -0.010 0.000 2.093 760 L HA -0.207 4.133 4.340 0.001 0.000 0.208 760 L C 2.221 179.105 176.870 0.022 0.000 1.085 760 L CA 1.751 56.594 54.840 0.004 0.000 0.755 760 L CB -1.651 40.412 42.059 0.008 0.000 0.904 760 L HN 0.328 nan 8.230 nan 0.000 0.435 761 D N -0.248 120.151 120.400 -0.002 0.000 2.123 761 D HA -0.232 4.408 4.640 0.001 0.000 0.196 761 D C 2.013 178.324 176.300 0.019 0.000 0.992 761 D CA 1.116 55.113 54.000 -0.006 0.000 0.833 761 D CB 0.208 40.977 40.800 -0.052 0.000 0.954 761 D HN 0.414 nan 8.370 nan 0.000 0.455 762 E N 0.425 120.605 120.200 -0.034 0.000 2.077 762 E HA -0.165 4.186 4.350 0.001 0.000 0.193 762 E C 2.044 178.597 176.600 -0.078 0.000 0.989 762 E CA 0.961 57.305 56.400 -0.092 0.000 0.800 762 E CB 0.052 29.681 29.700 -0.117 0.000 0.746 762 E HN 0.160 nan 8.360 nan 0.000 0.452 763 A N 0.353 123.151 122.820 -0.037 0.000 1.902 763 A HA -0.223 4.097 4.320 0.001 0.000 0.217 763 A C 2.021 179.605 177.584 0.001 0.000 1.181 763 A CA 1.567 53.581 52.037 -0.039 0.000 0.623 763 A CB -0.945 18.037 19.000 -0.031 0.000 0.818 763 A HN 0.557 nan 8.150 nan 0.000 0.443 764 Y N 0.952 121.219 120.300 -0.055 0.000 2.081 764 Y HA -0.250 4.300 4.550 0.001 0.000 0.280 764 Y C 2.315 178.208 175.900 -0.012 0.000 1.163 764 Y CA 2.185 60.268 58.100 -0.028 0.000 1.135 764 Y CB -0.599 37.849 38.460 -0.021 0.000 0.970 764 Y HN 0.072 nan 8.280 nan 0.000 0.498 765 V N 0.770 120.840 119.914 0.260 0.000 2.237 765 V HA -0.397 3.723 4.120 0.001 0.000 0.245 765 V C 2.512 178.653 176.094 0.078 0.000 1.046 765 V CA 2.494 64.912 62.300 0.196 0.000 1.007 765 V CB -0.830 31.087 31.823 0.157 0.000 0.638 765 V HN 0.485 nan 8.190 nan 0.000 0.445 766 M N 0.030 119.592 119.600 -0.064 0.000 2.143 766 M HA -0.238 4.243 4.480 0.001 0.000 0.258 766 M C 2.231 178.530 176.300 -0.002 0.000 1.071 766 M CA 2.252 57.517 55.300 -0.058 0.000 1.088 766 M CB -0.587 31.916 32.600 -0.162 0.000 1.360 766 M HN 0.442 nan 8.290 nan 0.000 0.404 767 A N -0.898 121.886 122.820 -0.060 0.000 2.066 767 A HA -0.045 4.276 4.320 0.001 0.000 0.218 767 A C 1.956 179.495 177.584 -0.075 0.000 1.157 767 A CA 1.397 53.386 52.037 -0.080 0.000 0.670 767 A CB -0.381 18.542 19.000 -0.128 0.000 0.804 767 A HN 0.444 nan 8.150 nan 0.000 0.453 768 S N -0.438 115.216 115.700 -0.076 0.000 2.660 768 S HA 0.337 4.807 4.470 0.001 0.000 0.227 768 S C 0.244 174.903 174.600 0.098 0.000 0.948 768 S CA 0.319 58.491 58.200 -0.046 0.000 0.948 768 S CB -0.664 62.465 63.200 -0.118 0.000 0.779 768 S HN 0.580 nan 8.310 nan 0.000 0.487 769 V N -1.167 118.829 119.914 0.138 0.000 3.001 769 V HA 0.830 4.951 4.120 0.001 0.000 0.314 769 V C -1.399 174.746 176.094 0.085 0.000 1.099 769 V CA -1.133 61.304 62.300 0.228 0.000 0.989 769 V CB 2.246 34.254 31.823 0.308 0.000 1.040 769 V HN 0.014 nan 8.190 nan 0.000 0.434 770 D N 1.829 122.213 120.400 -0.027 0.000 2.474 770 D HA 0.320 4.960 4.640 0.001 0.000 0.234 770 D C -1.362 174.670 176.300 -0.447 0.000 1.323 770 D CA 0.013 53.922 54.000 -0.153 0.000 0.915 770 D CB 0.509 41.298 40.800 -0.019 0.000 1.487 770 D HN 0.856 nan 8.370 nan 0.000 0.524 771 N N 2.980 121.338 118.700 -0.570 0.000 2.331 771 N HA 0.315 5.056 4.740 0.001 0.000 0.280 771 N C -2.303 173.011 175.510 -0.327 0.000 1.155 771 N CA -1.695 50.998 53.050 -0.595 0.000 0.822 771 N CB 2.673 40.489 38.487 -1.119 0.000 1.619 771 N HN -0.054 nan 8.380 nan 0.000 0.476 772 P HA -0.029 nan 4.420 nan 0.000 0.226 772 P C -0.120 176.892 177.300 -0.479 0.000 1.146 772 P CA 1.218 64.113 63.100 -0.341 0.000 0.773 772 P CB 0.026 31.468 31.700 -0.431 0.000 0.772 773 H N -2.114 116.957 119.070 0.001 0.000 2.510 773 H HA 0.368 4.925 4.556 0.001 0.000 0.266 773 H C -0.389 174.926 175.328 -0.022 0.000 1.146 773 H CA -0.110 55.961 56.048 0.038 0.000 0.993 773 H CB 0.697 30.464 29.762 0.009 0.000 1.727 773 H HN -0.080 nan 8.280 nan 0.000 0.590 774 V N 1.104 121.010 119.914 -0.013 0.000 2.686 774 V HA 0.112 4.233 4.120 0.001 0.000 0.306 774 V C 0.373 176.512 176.094 0.075 0.000 1.065 774 V CA -0.834 61.473 62.300 0.013 0.000 0.894 774 V CB 2.283 34.038 31.823 -0.113 0.000 1.004 774 V HN 0.349 nan 8.190 nan 0.000 0.424 775 C N 4.795 124.206 119.300 0.185 0.000 2.633 775 C HA 0.332 4.793 4.460 0.001 0.000 0.415 775 C C 0.836 175.896 174.990 0.116 0.000 1.393 775 C CA -0.044 59.044 59.018 0.117 0.000 1.700 775 C CB -0.759 27.046 27.740 0.107 0.000 2.541 775 C HN 0.903 nan 8.230 nan 0.000 0.603 776 R N 2.633 123.156 120.500 0.039 0.000 2.474 776 R HA 0.621 4.961 4.340 0.001 0.000 0.295 776 R C -0.506 175.784 176.300 -0.016 0.000 0.980 776 R CA -0.795 55.320 56.100 0.024 0.000 0.934 776 R CB 0.678 30.980 30.300 0.004 0.000 1.101 776 R HN 0.694 nan 8.270 nan 0.000 0.469 777 L N 4.412 125.611 121.223 -0.039 0.000 2.426 777 L HA 0.159 4.499 4.340 0.001 0.000 0.271 777 L C 0.047 176.866 176.870 -0.085 0.000 1.169 777 L CA 0.470 55.259 54.840 -0.085 0.000 0.836 777 L CB 0.918 42.918 42.059 -0.099 0.000 1.112 777 L HN 0.846 nan 8.230 nan 0.000 0.465 778 L N 3.621 124.758 121.223 -0.144 0.000 2.316 778 L HA 0.490 4.831 4.340 0.001 0.000 0.207 778 L C 0.972 177.694 176.870 -0.247 0.000 1.070 778 L CA 0.550 55.293 54.840 -0.162 0.000 0.820 778 L CB -0.168 41.735 42.059 -0.260 0.000 0.992 778 L HN 0.868 nan 8.230 nan 0.000 0.466 779 G N -0.123 108.486 108.800 -0.318 0.000 2.322 779 G HA2 0.429 4.389 3.960 0.001 0.000 0.295 779 G HA3 0.429 4.389 3.960 0.001 0.000 0.295 779 G C -1.896 172.830 174.900 -0.289 0.000 1.369 779 G CA -0.440 44.489 45.100 -0.283 0.000 0.821 779 G HN 0.030 nan 8.290 nan 0.000 0.536 780 I N -2.943 117.503 120.570 -0.206 0.000 2.969 780 I HA 0.827 4.997 4.170 0.001 0.000 0.307 780 I C -0.963 175.089 176.117 -0.109 0.000 1.149 780 I CA -1.188 60.012 61.300 -0.168 0.000 1.008 780 I CB 2.230 40.169 38.000 -0.101 0.000 1.232 780 I HN 0.687 nan 8.210 nan 0.000 0.435 781 C N 5.306 124.570 119.300 -0.061 0.000 2.319 781 C HA 0.548 5.009 4.460 0.001 0.000 0.323 781 C C 0.300 175.310 174.990 0.033 0.000 1.277 781 C CA -0.575 58.465 59.018 0.037 0.000 1.517 781 C CB 0.404 28.254 27.740 0.184 0.000 2.206 781 C HN 0.757 nan 8.230 nan 0.000 0.486 782 L N 6.981 128.221 121.223 0.029 0.000 2.536 782 L HA 0.231 4.572 4.340 0.001 0.000 0.242 782 L C 1.072 177.955 176.870 0.022 0.000 1.280 782 L CA 0.073 54.925 54.840 0.020 0.000 1.221 782 L CB -0.770 41.297 42.059 0.015 0.000 1.449 782 L HN 0.839 nan 8.230 nan 0.000 0.405 783 T N -4.202 110.367 114.554 0.025 0.000 2.880 783 T HA 0.137 4.487 4.350 0.001 0.000 0.279 783 T C 1.326 176.033 174.700 0.011 0.000 0.990 783 T CA -0.102 62.007 62.100 0.014 0.000 0.938 783 T CB 1.671 70.545 68.868 0.010 0.000 1.206 783 T HN 0.173 nan 8.240 nan 0.000 0.573 784 S N -0.196 115.506 115.700 0.004 0.000 2.390 784 S HA -0.156 4.314 4.470 0.001 0.000 0.234 784 S C 1.002 175.610 174.600 0.013 0.000 1.063 784 S CA 2.074 60.278 58.200 0.006 0.000 1.108 784 S CB -0.830 62.370 63.200 0.001 0.000 0.975 784 S HN 0.997 nan 8.310 nan 0.000 0.442 785 T N 1.340 115.902 114.554 0.015 0.000 2.823 785 T HA 0.571 4.922 4.350 0.001 0.000 0.279 785 T C -0.695 174.020 174.700 0.024 0.000 0.998 785 T CA -0.805 61.309 62.100 0.023 0.000 0.994 785 T CB 1.317 70.200 68.868 0.025 0.000 0.960 785 T HN 0.113 nan 8.240 nan 0.000 0.448 786 V N 5.652 125.581 119.914 0.024 0.000 2.715 786 V HA 0.315 4.435 4.120 0.001 0.000 0.299 786 V C 0.252 176.354 176.094 0.014 0.000 1.054 786 V CA -0.196 62.114 62.300 0.016 0.000 1.077 786 V CB 0.853 32.682 31.823 0.009 0.000 0.972 786 V HN 0.849 nan 8.190 nan 0.000 0.484 787 Q N 3.809 123.610 119.800 0.002 0.000 2.321 787 Q HA 0.575 4.915 4.340 0.001 0.000 0.270 787 Q C -1.310 174.630 176.000 -0.099 0.000 1.032 787 Q CA -0.581 55.209 55.803 -0.021 0.000 0.784 787 Q CB 2.560 31.316 28.738 0.030 0.000 1.264 787 Q HN 0.604 nan 8.270 nan 0.000 0.448 788 L N 3.626 124.783 121.223 -0.109 0.000 2.292 788 L HA 0.468 4.809 4.340 0.001 0.000 0.284 788 L C -0.489 176.242 176.870 -0.232 0.000 1.065 788 L CA -0.847 53.900 54.840 -0.155 0.000 0.806 788 L CB 0.771 42.763 42.059 -0.113 0.000 1.175 788 L HN 0.498 nan 8.230 nan 0.000 0.431 789 I N 2.726 123.102 120.570 -0.324 0.000 2.354 789 I HA 0.328 4.498 4.170 0.001 0.000 0.286 789 I C 0.499 176.441 176.117 -0.292 0.000 1.007 789 I CA -0.267 60.786 61.300 -0.410 0.000 1.167 789 I CB 1.064 38.635 38.000 -0.715 0.000 1.320 789 I HN 0.565 nan 8.210 nan 0.000 0.458 790 T N 2.219 116.656 114.554 -0.195 0.000 2.940 790 T HA 0.477 4.827 4.350 0.001 0.000 0.288 790 T C -0.205 174.450 174.700 -0.076 0.000 1.045 790 T CA -0.825 61.202 62.100 -0.121 0.000 1.018 790 T CB 2.087 70.901 68.868 -0.090 0.000 1.151 790 T HN 0.573 nan 8.240 nan 0.000 0.529 791 Q N 0.540 120.320 119.800 -0.034 0.000 2.361 791 Q HA 0.260 4.601 4.340 0.001 0.000 0.276 791 Q C -0.688 175.303 176.000 -0.015 0.000 1.022 791 Q CA -0.767 55.034 55.803 -0.003 0.000 0.898 791 Q CB 0.460 29.198 28.738 0.000 0.000 1.246 791 Q HN 0.650 nan 8.270 nan 0.000 0.410 792 L N 4.752 125.973 121.223 -0.004 0.000 2.410 792 L HA 0.164 4.504 4.340 0.001 0.000 0.273 792 L C -0.779 176.078 176.870 -0.021 0.000 1.144 792 L CA 0.526 55.358 54.840 -0.013 0.000 0.863 792 L CB 0.798 42.853 42.059 -0.006 0.000 1.140 792 L HN 0.755 nan 8.230 nan 0.000 0.463 793 M N 8.011 127.596 119.600 -0.024 0.000 2.628 793 M HA 0.295 4.776 4.480 0.001 0.000 0.327 793 M C -1.599 174.687 176.300 -0.023 0.000 1.223 793 M CA -2.453 52.837 55.300 -0.016 0.000 1.221 793 M CB 0.323 32.912 32.600 -0.018 0.000 1.202 793 M HN 0.345 nan 8.290 nan 0.000 0.473 794 P HA -0.196 nan 4.420 nan 0.000 0.219 794 P C 0.896 178.007 177.300 -0.315 0.000 1.158 794 P CA 1.904 64.859 63.100 -0.241 0.000 0.895 794 P CB -0.051 31.417 31.700 -0.388 0.000 0.792 795 F N -1.498 118.429 119.950 -0.038 0.000 2.811 795 F HA 0.265 4.793 4.527 0.001 0.000 0.301 795 F C 1.876 177.669 175.800 -0.011 0.000 1.151 795 F CA 0.712 58.699 58.000 -0.023 0.000 1.412 795 F CB -0.929 37.983 39.000 -0.148 0.000 1.113 795 F HN 0.017 nan 8.300 nan 0.000 0.579 796 G N -0.106 108.741 108.800 0.078 0.000 2.645 796 G HA2 -0.307 3.653 3.960 0.001 0.000 0.239 796 G HA3 -0.307 3.653 3.960 0.001 0.000 0.239 796 G C -0.080 174.835 174.900 0.025 0.000 1.331 796 G CA -0.934 44.196 45.100 0.050 0.000 0.890 796 G HN 0.670 nan 8.290 nan 0.000 0.572 797 C N -0.836 118.480 119.300 0.027 0.000 2.644 797 C HA 0.603 5.064 4.460 0.001 0.000 0.417 797 C C 2.155 177.144 174.990 -0.002 0.000 1.304 797 C CA -0.006 59.013 59.018 0.002 0.000 2.035 797 C CB 0.428 28.177 27.740 0.015 0.000 2.673 797 C HN 1.336 nan 8.230 nan 0.000 0.602 798 L N 2.489 123.661 121.223 -0.085 0.000 2.127 798 L HA -0.062 4.278 4.340 0.001 0.000 0.211 798 L C 2.088 178.944 176.870 -0.023 0.000 1.089 798 L CA 1.635 56.376 54.840 -0.165 0.000 0.757 798 L CB -1.068 40.806 42.059 -0.308 0.000 0.899 798 L HN 0.914 nan 8.230 nan 0.000 0.434 799 L N -0.318 120.920 121.223 0.025 0.000 1.970 799 L HA -0.244 4.097 4.340 0.001 0.000 0.212 799 L C 2.088 179.027 176.870 0.116 0.000 1.071 799 L CA 2.146 57.036 54.840 0.083 0.000 0.751 799 L CB -1.178 40.939 42.059 0.097 0.000 0.889 799 L HN 0.307 nan 8.230 nan 0.000 0.432 800 D N -1.676 118.794 120.400 0.117 0.000 2.123 800 D HA -0.263 4.378 4.640 0.001 0.000 0.196 800 D C 2.067 178.479 176.300 0.187 0.000 0.992 800 D CA 1.697 55.777 54.000 0.133 0.000 0.833 800 D CB -0.441 40.432 40.800 0.122 0.000 0.954 800 D HN 0.530 nan 8.370 nan 0.000 0.455 801 Y N 1.346 121.691 120.300 0.074 0.000 2.224 801 Y HA -0.223 4.328 4.550 0.001 0.000 0.289 801 Y C 2.154 178.152 175.900 0.162 0.000 1.146 801 Y CA 1.361 59.526 58.100 0.108 0.000 1.182 801 Y CB -0.042 38.387 38.460 -0.052 0.000 0.983 801 Y HN -0.036 nan 8.280 nan 0.000 0.524 802 V N -1.642 118.410 119.914 0.230 0.000 2.453 802 V HA -0.135 3.986 4.120 0.001 0.000 0.247 802 V C 2.219 178.444 176.094 0.218 0.000 1.048 802 V CA 1.597 64.054 62.300 0.262 0.000 1.049 802 V CB -0.731 31.257 31.823 0.275 0.000 0.672 802 V HN 0.240 nan 8.190 nan 0.000 0.457 803 R N 0.754 121.350 120.500 0.161 0.000 2.070 803 R HA -0.148 4.193 4.340 0.001 0.000 0.232 803 R C 2.482 178.806 176.300 0.039 0.000 1.138 803 R CA 2.016 58.181 56.100 0.109 0.000 0.936 803 R CB -0.504 29.853 30.300 0.094 0.000 0.839 803 R HN 0.648 nan 8.270 nan 0.000 0.429 804 E N -0.254 119.965 120.200 0.030 0.000 2.401 804 E HA -0.180 4.170 4.350 0.001 0.000 0.199 804 E C 0.210 176.617 176.600 -0.322 0.000 1.023 804 E CA 1.132 57.469 56.400 -0.104 0.000 0.859 804 E CB 0.175 29.849 29.700 -0.043 0.000 0.780 804 E HN 0.454 nan 8.360 nan 0.000 0.523 805 H N -1.844 117.104 119.070 -0.204 0.000 3.052 805 H HA 0.224 4.781 4.556 0.001 0.000 0.257 805 H C 0.682 175.923 175.328 -0.145 0.000 1.193 805 H CA -0.294 55.609 56.048 -0.242 0.000 1.072 805 H CB 0.541 30.003 29.762 -0.501 0.000 1.685 805 H HN 0.009 nan 8.280 nan 0.000 0.630 806 K N 0.836 121.224 120.400 -0.019 0.000 2.007 806 K HA -0.254 4.066 4.320 0.001 0.000 0.231 806 K C 0.803 177.226 176.600 -0.294 0.000 1.044 806 K CA 2.104 58.254 56.287 -0.228 0.000 0.996 806 K CB -0.265 31.988 32.500 -0.413 0.000 0.738 806 K HN 0.253 nan 8.250 nan 0.000 0.447 807 D N 0.195 120.451 120.400 -0.240 0.000 2.421 807 D HA -0.142 4.498 4.640 0.001 0.000 0.223 807 D C 0.605 176.851 176.300 -0.089 0.000 0.979 807 D CA 1.131 55.027 54.000 -0.174 0.000 0.959 807 D CB -0.298 40.423 40.800 -0.131 0.000 0.874 807 D HN 0.297 nan 8.370 nan 0.000 0.513 808 N N -0.922 117.748 118.700 -0.050 0.000 2.143 808 N HA 0.217 4.957 4.740 0.001 0.000 0.229 808 N C -0.471 175.039 175.510 0.001 0.000 1.294 808 N CA -0.201 52.844 53.050 -0.009 0.000 0.883 808 N CB 1.271 39.758 38.487 0.001 0.000 1.148 808 N HN 0.034 nan 8.380 nan 0.000 0.511 809 I N 0.788 121.395 120.570 0.062 0.000 2.315 809 I HA 0.414 4.585 4.170 0.001 0.000 0.291 809 I C 0.856 177.090 176.117 0.196 0.000 1.006 809 I CA -0.693 60.691 61.300 0.140 0.000 1.265 809 I CB 1.305 39.523 38.000 0.363 0.000 1.387 809 I HN -0.016 nan 8.210 nan 0.000 0.475 810 G N 2.671 111.578 108.800 0.179 0.000 2.461 810 G HA2 0.302 4.263 3.960 0.001 0.000 0.329 810 G HA3 0.302 4.263 3.960 0.001 0.000 0.329 810 G C 0.907 175.861 174.900 0.089 0.000 1.170 810 G CA -0.194 44.999 45.100 0.156 0.000 0.935 810 G HN 0.678 nan 8.290 nan 0.000 0.492 811 S N -0.239 115.497 115.700 0.060 0.000 2.407 811 S HA -0.286 4.184 4.470 0.001 0.000 0.235 811 S C 2.046 176.614 174.600 -0.053 0.000 1.036 811 S CA 1.958 60.169 58.200 0.018 0.000 1.013 811 S CB -0.372 62.851 63.200 0.039 0.000 0.820 811 S HN 0.559 nan 8.310 nan 0.000 0.476 812 Q N 0.366 120.108 119.800 -0.095 0.000 2.050 812 Q HA -0.061 4.279 4.340 0.001 0.000 0.202 812 Q C 1.754 177.509 176.000 -0.408 0.000 0.980 812 Q CA 1.795 57.466 55.803 -0.220 0.000 0.840 812 Q CB -0.615 27.961 28.738 -0.269 0.000 0.898 812 Q HN 0.721 nan 8.270 nan 0.000 0.424 813 Y N -0.018 120.031 120.300 -0.418 0.000 2.089 813 Y HA -0.218 4.333 4.550 0.001 0.000 0.282 813 Y C 2.047 177.228 175.900 -1.199 0.000 1.139 813 Y CA 1.565 59.132 58.100 -0.890 0.000 1.123 813 Y CB -0.459 37.439 38.460 -0.938 0.000 0.980 813 Y HN 0.088 nan 8.280 nan 0.000 0.493 814 L N -0.541 120.327 121.223 -0.592 0.000 1.963 814 L HA -0.330 4.011 4.340 0.001 0.000 0.220 814 L C 2.378 179.166 176.870 -0.136 0.000 1.076 814 L CA 1.682 56.363 54.840 -0.264 0.000 0.772 814 L CB -1.057 40.947 42.059 -0.091 0.000 0.892 814 L HN 0.273 nan 8.230 nan 0.000 0.435 815 L N -0.416 120.752 121.223 -0.092 0.000 2.079 815 L HA -0.236 4.104 4.340 0.001 0.000 0.210 815 L C 2.392 179.238 176.870 -0.039 0.000 1.081 815 L CA 1.097 55.947 54.840 0.017 0.000 0.752 815 L CB -0.737 41.370 42.059 0.079 0.000 0.896 815 L HN 0.407 nan 8.230 nan 0.000 0.433 816 N N -0.793 117.808 118.700 -0.164 0.000 2.244 816 N HA -0.185 4.555 4.740 0.001 0.000 0.183 816 N C 1.607 177.119 175.510 0.003 0.000 1.016 816 N CA 1.132 54.106 53.050 -0.126 0.000 0.866 816 N CB -0.228 38.128 38.487 -0.218 0.000 0.980 816 N HN 0.391 nan 8.380 nan 0.000 0.430 817 W N 1.371 122.638 121.300 -0.055 0.000 2.358 817 W HA -0.048 4.612 4.660 0.001 0.000 0.303 817 W C 2.397 178.830 176.519 -0.143 0.000 1.208 817 W CA -0.217 57.083 57.345 -0.074 0.000 1.274 817 W CB -1.447 27.989 29.460 -0.040 0.000 1.138 817 W HN 0.078 nan 8.180 nan 0.000 0.515 818 C N -0.541 118.756 119.300 -0.004 0.000 2.429 818 C HA -0.144 4.316 4.460 0.001 0.000 0.277 818 C C 2.828 177.728 174.990 -0.150 0.000 1.262 818 C CA 0.898 59.738 59.018 -0.297 0.000 1.733 818 C CB -1.343 25.812 27.740 -0.975 0.000 2.010 818 C HN 0.088 nan 8.230 nan 0.000 0.483 819 V N 0.363 120.234 119.914 -0.071 0.000 2.270 819 V HA -0.271 3.849 4.120 0.001 0.000 0.245 819 V C 2.481 178.509 176.094 -0.110 0.000 1.043 819 V CA 1.933 64.220 62.300 -0.022 0.000 1.014 819 V CB -0.884 30.936 31.823 -0.006 0.000 0.645 819 V HN 0.587 nan 8.190 nan 0.000 0.447 820 Q N -0.480 119.212 119.800 -0.181 0.000 2.030 820 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 820 Q C 2.273 178.083 176.000 -0.315 0.000 0.986 820 Q CA 2.107 57.616 55.803 -0.489 0.000 0.843 820 Q CB -0.288 28.221 28.738 -0.381 0.000 0.904 820 Q HN 0.588 nan 8.270 nan 0.000 0.420 821 I N 0.411 120.935 120.570 -0.076 0.000 2.208 821 I HA -0.305 3.866 4.170 0.001 0.000 0.245 821 I C 2.384 178.503 176.117 0.004 0.000 1.097 821 I CA 1.035 62.346 61.300 0.019 0.000 1.363 821 I CB -0.441 37.622 38.000 0.105 0.000 1.051 821 I HN 0.193 nan 8.210 nan 0.000 0.413 822 A N 0.599 123.444 122.820 0.042 0.000 1.972 822 A HA -0.207 4.114 4.320 0.001 0.000 0.219 822 A C 2.316 179.804 177.584 -0.160 0.000 1.169 822 A CA 1.498 53.469 52.037 -0.110 0.000 0.635 822 A CB -0.397 18.556 19.000 -0.079 0.000 0.810 822 A HN 0.335 nan 8.150 nan 0.000 0.446 823 K N -0.855 119.474 120.400 -0.118 0.000 2.025 823 K HA -0.092 4.228 4.320 0.001 0.000 0.207 823 K C 2.186 178.765 176.600 -0.035 0.000 1.049 823 K CA 1.102 57.351 56.287 -0.064 0.000 0.933 823 K CB -0.461 32.003 32.500 -0.060 0.000 0.714 823 K HN 0.461 nan 8.250 nan 0.000 0.438 824 G N 1.298 110.075 108.800 -0.039 0.000 2.418 824 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 824 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 824 G C 1.457 176.269 174.900 -0.146 0.000 1.158 824 G CA 0.653 45.742 45.100 -0.018 0.000 0.771 824 G HN 0.064 nan 8.290 nan 0.000 0.545 825 M N 0.741 120.113 119.600 -0.381 0.000 2.117 825 M HA -0.018 4.463 4.480 0.001 0.000 0.262 825 M C 2.166 178.045 176.300 -0.701 0.000 1.065 825 M CA 0.993 55.816 55.300 -0.795 0.000 1.114 825 M CB -1.381 30.137 32.600 -1.803 0.000 1.361 825 M HN 0.284 nan 8.290 nan 0.000 0.408 826 N N -0.178 118.242 118.700 -0.465 0.000 2.223 826 N HA -0.198 4.542 4.740 0.001 0.000 0.185 826 N C 1.655 177.094 175.510 -0.119 0.000 1.016 826 N CA 1.069 54.016 53.050 -0.171 0.000 0.863 826 N CB -0.228 38.238 38.487 -0.035 0.000 0.983 826 N HN 0.343 nan 8.380 nan 0.000 0.429 827 Y N 0.779 120.976 120.300 -0.171 0.000 2.114 827 Y HA -0.073 4.477 4.550 0.001 0.000 0.284 827 Y C 1.841 177.663 175.900 -0.129 0.000 1.143 827 Y CA 1.544 59.575 58.100 -0.115 0.000 1.135 827 Y CB -0.361 38.046 38.460 -0.087 0.000 0.980 827 Y HN 0.059 nan 8.280 nan 0.000 0.499 828 L N 0.276 121.466 121.223 -0.056 0.000 2.079 828 L HA -0.243 4.097 4.340 0.001 0.000 0.210 828 L C 2.535 179.293 176.870 -0.186 0.000 1.081 828 L CA 1.999 56.773 54.840 -0.109 0.000 0.752 828 L CB -0.672 41.337 42.059 -0.083 0.000 0.896 828 L HN 0.336 nan 8.230 nan 0.000 0.433 829 E N 0.206 120.222 120.200 -0.307 0.000 2.110 829 E HA -0.245 4.106 4.350 0.001 0.000 0.193 829 E C 1.619 177.978 176.600 -0.403 0.000 0.988 829 E CA 1.333 57.343 56.400 -0.651 0.000 0.804 829 E CB 0.146 29.519 29.700 -0.545 0.000 0.745 829 E HN 0.411 nan 8.360 nan 0.000 0.458 830 D N 0.114 120.331 120.400 -0.305 0.000 2.117 830 D HA -0.105 4.535 4.640 0.001 0.000 0.198 830 D C 1.210 177.374 176.300 -0.228 0.000 0.982 830 D CA 0.763 54.614 54.000 -0.249 0.000 0.828 830 D CB -0.004 40.621 40.800 -0.290 0.000 0.967 830 D HN 0.046 nan 8.370 nan 0.000 0.464 831 R N 0.990 121.305 120.500 -0.309 0.000 2.541 831 R HA 0.170 4.511 4.340 0.001 0.000 0.245 831 R C 0.127 176.410 176.300 -0.028 0.000 1.154 831 R CA -0.190 55.793 56.100 -0.195 0.000 1.179 831 R CB -0.508 29.632 30.300 -0.267 0.000 1.189 831 R HN 0.247 nan 8.270 nan 0.000 0.526 832 R N -0.028 120.485 120.500 0.021 0.000 3.460 832 R HA -0.209 4.132 4.340 0.001 0.000 0.254 832 R C -0.335 176.112 176.300 0.246 0.000 1.028 832 R CA 0.508 56.729 56.100 0.202 0.000 0.688 832 R CB -1.709 28.669 30.300 0.130 0.000 1.062 832 R HN 0.051 nan 8.270 nan 0.000 0.463 833 L N 0.172 121.553 121.223 0.263 0.000 2.296 833 L HA 0.321 4.662 4.340 0.001 0.000 0.286 833 L C -0.117 176.941 176.870 0.314 0.000 1.023 833 L CA -0.551 54.425 54.840 0.226 0.000 0.812 833 L CB 2.132 44.284 42.059 0.155 0.000 1.223 833 L HN -0.075 nan 8.230 nan 0.000 0.421 834 V N 5.408 125.435 119.914 0.189 0.000 2.270 834 V HA 0.183 4.303 4.120 0.001 0.000 0.263 834 V C 0.270 176.504 176.094 0.233 0.000 1.066 834 V CA -0.686 61.728 62.300 0.191 0.000 0.857 834 V CB 0.003 31.853 31.823 0.045 0.000 1.099 834 V HN 0.660 nan 8.190 nan 0.000 0.476 835 H N 5.480 124.660 119.070 0.184 0.000 3.064 835 H HA 0.113 4.670 4.556 0.001 0.000 0.329 835 H C 0.650 176.114 175.328 0.226 0.000 1.020 835 H CA 0.875 57.041 56.048 0.196 0.000 1.402 835 H CB 0.630 30.473 29.762 0.134 0.000 1.379 835 H HN 0.520 nan 8.280 nan 0.000 0.594 836 R N 2.722 123.446 120.500 0.373 0.000 2.629 836 R HA 0.095 4.435 4.340 0.001 0.000 0.386 836 R C -0.380 176.182 176.300 0.436 0.000 1.071 836 R CA -0.004 56.350 56.100 0.423 0.000 1.104 836 R CB 0.663 31.122 30.300 0.265 0.000 1.370 836 R HN 0.434 nan 8.270 nan 0.000 0.574 837 D N 0.484 121.263 120.400 0.630 0.000 3.453 837 D HA 0.033 4.673 4.640 0.001 0.000 0.312 837 D C -1.366 175.100 176.300 0.278 0.000 1.349 837 D CA -0.417 53.815 54.000 0.386 0.000 0.739 837 D CB 0.418 41.371 40.800 0.255 0.000 1.312 837 D HN -0.062 nan 8.370 nan 0.000 0.628 838 L N 1.681 122.918 121.223 0.022 0.000 2.361 838 L HA 0.740 5.081 4.340 0.001 0.000 0.278 838 L C -0.553 176.314 176.870 -0.005 0.000 1.113 838 L CA 0.186 54.877 54.840 -0.247 0.000 0.849 838 L CB 0.202 42.185 42.059 -0.126 0.000 1.155 838 L HN 0.266 nan 8.230 nan 0.000 0.452 839 A N 4.001 126.783 122.820 -0.062 0.000 2.601 839 A HA 0.708 5.028 4.320 0.001 0.000 0.291 839 A C 0.592 178.196 177.584 0.033 0.000 1.075 839 A CA -0.165 51.859 52.037 -0.022 0.000 0.671 839 A CB 0.386 19.037 19.000 -0.581 0.000 1.277 839 A HN 1.058 nan 8.150 nan 0.000 0.417 840 A N 0.478 123.390 122.820 0.153 0.000 1.986 840 A HA -0.180 4.140 4.320 0.001 0.000 0.220 840 A C 1.960 179.562 177.584 0.031 0.000 1.171 840 A CA 2.166 54.258 52.037 0.092 0.000 0.640 840 A CB -0.665 18.431 19.000 0.161 0.000 0.811 840 A HN 1.052 nan 8.150 nan 0.000 0.451 841 R N -0.851 119.653 120.500 0.006 0.000 2.148 841 R HA -0.020 4.321 4.340 0.001 0.000 0.227 841 R C 0.148 176.441 176.300 -0.011 0.000 1.103 841 R CA 1.455 57.547 56.100 -0.014 0.000 0.983 841 R CB -0.443 29.823 30.300 -0.057 0.000 0.874 841 R HN 0.329 nan 8.270 nan 0.000 0.451 842 N N 1.018 119.713 118.700 -0.008 0.000 2.376 842 N HA 0.146 4.886 4.740 0.001 0.000 0.249 842 N C -1.214 174.329 175.510 0.054 0.000 1.140 842 N CA 0.031 53.110 53.050 0.049 0.000 0.870 842 N CB 1.409 39.972 38.487 0.125 0.000 1.124 842 N HN -0.021 nan 8.380 nan 0.000 0.505 843 V N 1.667 121.583 119.914 0.004 0.000 2.444 843 V HA 0.427 4.547 4.120 0.001 0.000 0.294 843 V C 0.097 176.161 176.094 -0.051 0.000 1.022 843 V CA -0.726 61.561 62.300 -0.021 0.000 0.850 843 V CB 2.244 34.023 31.823 -0.074 0.000 0.992 843 V HN 0.042 nan 8.190 nan 0.000 0.426 844 L N 4.546 125.749 121.223 -0.032 0.000 2.344 844 L HA 0.661 5.002 4.340 0.001 0.000 0.272 844 L C -0.533 176.278 176.870 -0.098 0.000 1.035 844 L CA -1.015 53.794 54.840 -0.052 0.000 0.807 844 L CB 2.069 44.118 42.059 -0.017 0.000 1.237 844 L HN 0.325 nan 8.230 nan 0.000 0.442 845 V N 1.937 121.784 119.914 -0.111 0.000 2.311 845 V HA 0.146 4.266 4.120 0.001 0.000 0.275 845 V C 0.864 176.955 176.094 -0.005 0.000 1.022 845 V CA -0.489 61.718 62.300 -0.154 0.000 0.830 845 V CB 1.016 32.630 31.823 -0.348 0.000 1.012 845 V HN 0.773 nan 8.190 nan 0.000 0.452 846 K N 3.429 123.808 120.400 -0.035 0.000 2.031 846 K HA -0.011 4.309 4.320 0.001 0.000 0.205 846 K C 0.787 177.489 176.600 0.170 0.000 1.049 846 K CA 1.686 57.975 56.287 0.003 0.000 0.939 846 K CB 0.302 32.682 32.500 -0.200 0.000 0.717 846 K HN 0.823 nan 8.250 nan 0.000 0.438 847 T N -3.753 110.832 114.554 0.052 0.000 2.843 847 T HA 0.307 4.657 4.350 0.001 0.000 0.302 847 T C -2.587 171.973 174.700 -0.233 0.000 1.232 847 T CA -1.690 60.363 62.100 -0.078 0.000 1.009 847 T CB 1.793 70.699 68.868 0.063 0.000 1.254 847 T HN -0.211 nan 8.240 nan 0.000 0.504 848 P HA -0.028 nan 4.420 nan 0.000 0.223 848 P C 0.937 178.471 177.300 0.390 0.000 1.144 848 P CA 0.974 63.973 63.100 -0.168 0.000 0.783 848 P CB 0.037 31.579 31.700 -0.263 0.000 0.771 849 Q N -2.742 117.231 119.800 0.288 0.000 2.392 849 Q HA 0.085 4.425 4.340 0.001 0.000 0.203 849 Q C 0.275 176.470 176.000 0.324 0.000 0.917 849 Q CA 0.398 56.383 55.803 0.303 0.000 0.939 849 Q CB -0.154 28.692 28.738 0.179 0.000 1.063 849 Q HN 0.424 nan 8.270 nan 0.000 0.516 850 H N -0.198 118.982 119.070 0.183 0.000 3.172 850 H HA 0.477 5.033 4.556 0.001 0.000 0.322 850 H C -1.116 174.273 175.328 0.102 0.000 1.003 850 H CA -1.044 55.105 56.048 0.169 0.000 1.466 850 H CB 0.974 30.802 29.762 0.111 0.000 1.673 850 H HN 0.014 nan 8.280 nan 0.000 0.512 851 V N 1.939 122.095 119.914 0.404 0.000 3.093 851 V HA 0.678 4.798 4.120 0.001 0.000 0.320 851 V C -0.648 175.612 176.094 0.277 0.000 1.093 851 V CA -0.793 61.590 62.300 0.140 0.000 1.016 851 V CB 2.062 33.826 31.823 -0.098 0.000 1.096 851 V HN 0.695 nan 8.190 nan 0.000 0.452 852 K N 1.824 122.289 120.400 0.110 0.000 2.523 852 K HA 0.589 4.909 4.320 0.001 0.000 0.257 852 K C -1.366 175.290 176.600 0.092 0.000 0.932 852 K CA -0.716 55.648 56.287 0.129 0.000 0.812 852 K CB 2.720 35.252 32.500 0.054 0.000 1.326 852 K HN 0.665 nan 8.250 nan 0.000 0.433 853 I N 1.317 121.950 120.570 0.106 0.000 2.634 853 I HA 0.117 4.287 4.170 0.001 0.000 0.284 853 I C 0.727 177.015 176.117 0.285 0.000 1.124 853 I CA 0.520 61.894 61.300 0.123 0.000 1.417 853 I CB 1.235 39.254 38.000 0.032 0.000 1.396 853 I HN 0.621 nan 8.210 nan 0.000 0.571 854 T N 2.146 116.926 114.554 0.376 0.000 2.647 854 T HA 0.163 4.514 4.350 0.001 0.000 0.295 854 T C -0.274 174.714 174.700 0.480 0.000 1.126 854 T CA -0.335 62.023 62.100 0.430 0.000 1.040 854 T CB 1.185 70.155 68.868 0.170 0.000 1.472 854 T HN 0.783 nan 8.240 nan 0.000 0.500 855 D N 0.215 120.705 120.400 0.149 0.000 2.837 855 D HA -0.153 4.487 4.640 0.001 0.000 0.230 855 D C -0.121 176.165 176.300 -0.025 0.000 1.152 855 D CA 0.828 54.857 54.000 0.049 0.000 0.736 855 D CB -1.093 39.779 40.800 0.120 0.000 1.084 855 D HN 0.467 nan 8.370 nan 0.000 0.429 856 F N -1.593 118.240 119.950 -0.196 0.000 2.974 856 F HA 0.578 5.105 4.527 0.001 0.000 0.292 856 F C 1.561 177.233 175.800 -0.214 0.000 1.209 856 F CA -0.414 57.290 58.000 -0.493 0.000 1.366 856 F CB -0.202 38.473 39.000 -0.542 0.000 1.033 856 F HN -0.104 nan 8.300 nan 0.000 0.516 857 G N 1.157 109.802 108.800 -0.259 0.000 2.424 857 G HA2 -0.221 3.739 3.960 0.001 0.000 0.214 857 G HA3 -0.221 3.739 3.960 0.001 0.000 0.214 857 G C 1.642 176.480 174.900 -0.103 0.000 1.202 857 G CA 0.216 45.208 45.100 -0.181 0.000 0.793 857 G HN 0.461 nan 8.290 nan 0.000 0.534 858 R N 1.363 121.810 120.500 -0.088 0.000 2.417 858 R HA 0.095 4.435 4.340 0.001 0.000 0.220 858 R C 1.205 177.468 176.300 -0.062 0.000 1.128 858 R CA 0.505 56.566 56.100 -0.065 0.000 1.048 858 R CB -0.502 29.777 30.300 -0.035 0.000 0.835 858 R HN 0.327 nan 8.270 nan 0.000 0.483 859 A N 1.257 124.046 122.820 -0.051 0.000 2.406 859 A HA 0.227 4.547 4.320 0.001 0.000 0.243 859 A C -0.380 177.207 177.584 0.006 0.000 1.082 859 A CA 0.117 52.158 52.037 0.007 0.000 0.786 859 A CB 0.451 19.514 19.000 0.105 0.000 1.029 859 A HN 0.169 nan 8.150 nan 0.000 0.495 860 K N 0.643 121.052 120.400 0.015 0.000 2.400 860 K HA 0.450 4.771 4.320 0.001 0.000 0.246 860 K C -0.503 176.115 176.600 0.029 0.000 0.995 860 K CA -0.816 55.464 56.287 -0.011 0.000 0.840 860 K CB 1.658 34.114 32.500 -0.072 0.000 1.293 860 K HN 0.556 nan 8.250 nan 0.000 0.445 877 P HA 0.433 nan 4.420 nan 0.000 0.225 877 P C 0.878 178.336 177.300 0.263 0.000 1.830 877 P CA -0.085 63.127 63.100 0.187 0.000 1.051 877 P CB 0.890 32.616 31.700 0.044 0.000 1.929 878 I N 1.656 122.329 120.570 0.170 0.000 2.361 878 I HA -0.221 3.949 4.170 0.001 0.000 0.251 878 I C 1.580 177.742 176.117 0.075 0.000 1.133 878 I CA 1.134 62.475 61.300 0.068 0.000 1.413 878 I CB 0.242 38.237 38.000 -0.008 0.000 1.073 878 I HN 0.101 nan 8.210 nan 0.000 0.424 879 K N -0.044 120.478 120.400 0.203 0.000 2.442 879 K HA -0.138 4.182 4.320 0.001 0.000 0.198 879 K C 1.274 177.939 176.600 0.109 0.000 1.042 879 K CA 0.964 57.304 56.287 0.089 0.000 0.958 879 K CB -0.022 32.512 32.500 0.056 0.000 0.766 879 K HN 0.553 nan 8.250 nan 0.000 0.474 880 W N 0.224 121.603 121.300 0.132 0.000 3.008 880 W HA 0.249 4.909 4.660 0.001 0.000 0.355 880 W C 0.010 176.619 176.519 0.149 0.000 1.095 880 W CA -0.457 57.016 57.345 0.213 0.000 1.738 880 W CB 0.350 29.926 29.460 0.193 0.000 1.091 880 W HN -0.030 nan 8.180 nan 0.000 0.574 881 M N 0.631 120.307 119.600 0.127 0.000 2.216 881 M HA 0.388 4.869 4.480 0.001 0.000 0.356 881 M C 0.712 176.494 176.300 -0.864 0.000 1.205 881 M CA -0.197 54.965 55.300 -0.229 0.000 1.122 881 M CB 1.184 33.657 32.600 -0.211 0.000 1.571 881 M HN -0.255 nan 8.290 nan 0.000 0.464 882 A N 2.019 124.224 122.820 -1.025 0.000 2.366 882 A HA 0.163 4.484 4.320 0.001 0.000 0.250 882 A C 0.850 177.754 177.584 -1.133 0.000 1.099 882 A CA -0.405 50.669 52.037 -1.605 0.000 0.794 882 A CB 0.206 18.843 19.000 -0.605 0.000 1.056 882 A HN 0.952 nan 8.150 nan 0.000 0.499 883 L N -0.111 120.479 121.223 -1.054 0.000 2.027 883 L HA -0.079 4.261 4.340 0.001 0.000 0.206 883 L C 2.266 178.836 176.870 -0.500 0.000 1.074 883 L CA 2.573 57.048 54.840 -0.607 0.000 0.745 883 L CB -0.902 40.929 42.059 -0.380 0.000 0.898 883 L HN 0.838 nan 8.230 nan 0.000 0.433 884 E N -0.802 119.142 120.200 -0.428 0.000 2.171 884 E HA -0.179 4.171 4.350 0.001 0.000 0.197 884 E C 2.093 178.443 176.600 -0.417 0.000 0.997 884 E CA 1.533 57.688 56.400 -0.408 0.000 0.810 884 E CB -0.699 28.888 29.700 -0.189 0.000 0.738 884 E HN 0.436 nan 8.360 nan 0.000 0.467 885 S N 0.448 115.868 115.700 -0.467 0.000 2.357 885 S HA -0.025 4.445 4.470 0.001 0.000 0.221 885 S C 2.026 176.417 174.600 -0.349 0.000 1.031 885 S CA 0.888 58.760 58.200 -0.547 0.000 0.982 885 S CB -0.268 62.380 63.200 -0.920 0.000 0.853 885 S HN 0.179 nan 8.310 nan 0.000 0.458 886 I N 1.422 121.770 120.570 -0.370 0.000 2.226 886 I HA -0.175 3.996 4.170 0.001 0.000 0.245 886 I C 1.989 177.979 176.117 -0.212 0.000 1.100 886 I CA 1.176 62.321 61.300 -0.258 0.000 1.374 886 I CB -0.331 37.498 38.000 -0.286 0.000 1.057 886 I HN 0.233 nan 8.210 nan 0.000 0.413 887 L N -0.400 120.623 121.223 -0.333 0.000 2.102 887 L HA -0.059 4.282 4.340 0.001 0.000 0.202 887 L C 1.040 177.873 176.870 -0.062 0.000 1.076 887 L CA 0.892 55.555 54.840 -0.295 0.000 0.761 887 L CB -0.346 41.367 42.059 -0.577 0.000 0.921 887 L HN 0.378 nan 8.230 nan 0.000 0.444 888 H N -0.548 118.496 119.070 -0.043 0.000 2.587 888 H HA 0.320 4.876 4.556 0.001 0.000 0.245 888 H C -0.077 175.270 175.328 0.032 0.000 1.238 888 H CA -0.663 55.380 56.048 -0.008 0.000 0.963 888 H CB -0.073 29.683 29.762 -0.010 0.000 1.904 888 H HN 0.085 nan 8.280 nan 0.000 0.584 889 R N 0.914 121.478 120.500 0.108 0.000 3.238 889 R HA -0.169 4.171 4.340 0.001 0.000 0.235 889 R C -0.414 176.093 176.300 0.344 0.000 0.921 889 R CA 0.475 56.723 56.100 0.247 0.000 0.625 889 R CB -1.693 28.727 30.300 0.201 0.000 1.028 889 R HN 0.431 nan 8.270 nan 0.000 0.478 890 I N 0.453 121.134 120.570 0.184 0.000 2.353 890 I HA 0.241 4.411 4.170 0.001 0.000 0.293 890 I C 0.059 176.289 176.117 0.188 0.000 0.992 890 I CA -0.492 60.928 61.300 0.201 0.000 1.268 890 I CB 0.884 38.941 38.000 0.095 0.000 1.387 890 I HN -0.008 nan 8.210 nan 0.000 0.478 891 Y N 3.892 124.189 120.300 -0.005 0.000 2.331 891 Y HA 0.420 4.971 4.550 0.001 0.000 0.326 891 Y C 0.387 176.278 175.900 -0.015 0.000 1.020 891 Y CA -0.919 57.182 58.100 0.002 0.000 1.136 891 Y CB 2.217 40.685 38.460 0.014 0.000 1.157 891 Y HN 0.598 nan 8.280 nan 0.000 0.444 892 T N -2.903 111.721 114.554 0.117 0.000 2.858 892 T HA 0.275 4.625 4.350 0.001 0.000 0.285 892 T C 0.675 175.414 174.700 0.065 0.000 1.052 892 T CA -0.652 61.462 62.100 0.024 0.000 1.009 892 T CB 1.168 70.059 68.868 0.038 0.000 1.241 892 T HN 0.649 nan 8.240 nan 0.000 0.542 893 H N 0.062 119.231 119.070 0.165 0.000 2.457 893 H HA -0.031 4.525 4.556 0.001 0.000 0.297 893 H C 2.104 177.536 175.328 0.173 0.000 1.092 893 H CA 1.476 57.657 56.048 0.222 0.000 1.309 893 H CB 0.043 29.930 29.762 0.209 0.000 1.382 893 H HN 0.477 nan 8.280 nan 0.000 0.535 894 Q N 0.406 120.321 119.800 0.192 0.000 2.167 894 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 894 Q C 2.394 178.479 176.000 0.142 0.000 0.970 894 Q CA 1.286 57.147 55.803 0.098 0.000 0.855 894 Q CB -0.282 28.502 28.738 0.077 0.000 0.911 894 Q HN 0.556 nan 8.270 nan 0.000 0.438 895 S N 0.060 115.850 115.700 0.151 0.000 2.489 895 S HA -0.060 4.410 4.470 0.001 0.000 0.228 895 S C 1.265 176.020 174.600 0.260 0.000 0.995 895 S CA 0.699 58.989 58.200 0.149 0.000 0.934 895 S CB 0.066 63.248 63.200 -0.030 0.000 0.771 895 S HN 0.117 nan 8.310 nan 0.000 0.522 896 D N 1.857 122.442 120.400 0.308 0.000 2.144 896 D HA 0.006 4.646 4.640 0.001 0.000 0.200 896 D C 2.008 178.596 176.300 0.480 0.000 0.978 896 D CA 0.625 54.891 54.000 0.444 0.000 0.833 896 D CB -0.370 40.784 40.800 0.590 0.000 0.961 896 D HN 0.271 nan 8.370 nan 0.000 0.470 897 V N 0.810 120.850 119.914 0.211 0.000 2.332 897 V HA -0.223 3.897 4.120 0.001 0.000 0.248 897 V C 2.210 178.487 176.094 0.304 0.000 1.055 897 V CA 1.365 63.662 62.300 -0.005 0.000 1.038 897 V CB -0.484 31.170 31.823 -0.282 0.000 0.651 897 V HN 0.410 nan 8.190 nan 0.000 0.450 898 W N 1.194 122.602 121.300 0.179 0.000 2.318 898 W HA -0.221 4.440 4.660 0.001 0.000 0.313 898 W C 2.545 179.310 176.519 0.409 0.000 1.221 898 W CA 2.297 59.829 57.345 0.312 0.000 1.266 898 W CB -0.592 29.024 29.460 0.260 0.000 1.150 898 W HN 0.352 nan 8.180 nan 0.000 0.496 899 S N -0.454 115.681 115.700 0.724 0.000 2.402 899 S HA -0.234 4.236 4.470 0.001 0.000 0.229 899 S C 1.455 176.376 174.600 0.536 0.000 1.021 899 S CA 1.351 59.945 58.200 0.657 0.000 0.974 899 S CB -0.999 62.518 63.200 0.528 0.000 0.800 899 S HN 0.426 nan 8.310 nan 0.000 0.484 900 Y N 2.702 123.228 120.300 0.376 0.000 2.128 900 Y HA -0.163 4.387 4.550 0.001 0.000 0.284 900 Y C 2.420 178.453 175.900 0.220 0.000 1.154 900 Y CA 1.470 59.745 58.100 0.291 0.000 1.149 900 Y CB -0.976 37.690 38.460 0.345 0.000 0.976 900 Y HN 0.231 nan 8.280 nan 0.000 0.505 901 G N -0.350 108.572 108.800 0.203 0.000 2.469 901 G HA2 -0.286 3.674 3.960 0.001 0.000 0.219 901 G HA3 -0.286 3.674 3.960 0.001 0.000 0.219 901 G C 1.619 176.696 174.900 0.295 0.000 1.150 901 G CA 1.720 46.795 45.100 -0.041 0.000 0.763 901 G HN 0.393 nan 8.290 nan 0.000 0.561 902 V N 0.716 120.937 119.914 0.513 0.000 2.427 902 V HA -0.149 3.971 4.120 0.001 0.000 0.248 902 V C 3.087 179.398 176.094 0.362 0.000 1.051 902 V CA 2.215 64.751 62.300 0.393 0.000 1.048 902 V CB -0.988 30.899 31.823 0.107 0.000 0.666 902 V HN 0.373 nan 8.190 nan 0.000 0.456 903 T N 0.463 115.206 114.554 0.314 0.000 2.622 903 T HA -0.204 4.146 4.350 0.001 0.000 0.266 903 T C 2.010 176.757 174.700 0.078 0.000 1.047 903 T CA 1.917 64.150 62.100 0.222 0.000 1.159 903 T CB -0.364 68.549 68.868 0.074 0.000 0.863 903 T HN 0.263 nan 8.240 nan 0.000 0.422 904 V N -0.013 119.830 119.914 -0.117 0.000 2.282 904 V HA -0.223 3.897 4.120 0.001 0.000 0.249 904 V C 1.992 178.115 176.094 0.048 0.000 1.057 904 V CA 1.956 64.165 62.300 -0.152 0.000 1.032 904 V CB -0.757 30.903 31.823 -0.272 0.000 0.645 904 V HN 0.659 nan 8.190 nan 0.000 0.447 905 W N 1.059 122.366 121.300 0.012 0.000 2.350 905 W HA -0.192 4.468 4.660 0.001 0.000 0.289 905 W C 2.376 178.905 176.519 0.017 0.000 1.215 905 W CA 2.051 59.440 57.345 0.072 0.000 1.236 905 W CB -0.019 29.557 29.460 0.194 0.000 1.130 905 W HN 0.342 nan 8.180 nan 0.000 0.541 906 E N -0.002 120.355 120.200 0.262 0.000 2.072 906 E HA -0.215 4.136 4.350 0.001 0.000 0.190 906 E C 2.170 178.709 176.600 -0.102 0.000 0.982 906 E CA 1.564 58.027 56.400 0.105 0.000 0.803 906 E CB -0.671 29.200 29.700 0.284 0.000 0.755 906 E HN 0.351 nan 8.360 nan 0.000 0.453 907 L N 0.418 121.601 121.223 -0.066 0.000 2.131 907 L HA -0.155 4.186 4.340 0.001 0.000 0.210 907 L C 2.458 179.119 176.870 -0.350 0.000 1.092 907 L CA 0.671 55.447 54.840 -0.107 0.000 0.759 907 L CB -0.386 41.680 42.059 0.010 0.000 0.903 907 L HN 0.216 nan 8.230 nan 0.000 0.435 908 M N -0.590 118.782 119.600 -0.379 0.000 2.349 908 M HA -0.026 4.455 4.480 0.001 0.000 0.266 908 M C 1.912 177.835 176.300 -0.628 0.000 1.076 908 M CA 1.326 56.329 55.300 -0.494 0.000 1.126 908 M CB -1.238 31.182 32.600 -0.301 0.000 1.392 908 M HN 0.332 nan 8.290 nan 0.000 0.440 909 T N -3.111 111.061 114.554 -0.636 0.000 3.273 909 T HA 0.199 4.550 4.350 0.001 0.000 0.254 909 T C 0.321 174.909 174.700 -0.185 0.000 1.002 909 T CA -0.503 61.300 62.100 -0.495 0.000 0.913 909 T CB -1.134 67.209 68.868 -0.874 0.000 1.056 909 T HN 0.198 nan 8.240 nan 0.000 0.576 910 F N 1.543 121.422 119.950 -0.118 0.000 3.082 910 F HA -0.134 4.394 4.527 0.001 0.000 0.272 910 F C 1.403 177.200 175.800 -0.005 0.000 0.936 910 F CA 1.141 59.127 58.000 -0.024 0.000 0.920 910 F CB -2.002 36.988 39.000 -0.017 0.000 0.901 910 F HN 0.727 nan 8.300 nan 0.000 0.695 911 G N -0.645 108.188 108.800 0.055 0.000 2.173 911 G HA2 -0.061 3.900 3.960 0.001 0.000 0.174 911 G HA3 -0.061 3.900 3.960 0.001 0.000 0.174 911 G C 0.132 175.098 174.900 0.110 0.000 1.025 911 G CA -0.148 45.015 45.100 0.104 0.000 0.706 911 G HN 0.558 nan 8.290 nan 0.000 0.499 912 S N -0.342 115.389 115.700 0.052 0.000 2.669 912 S HA 0.579 5.049 4.470 0.001 0.000 0.270 912 S C 0.525 175.302 174.600 0.296 0.000 1.225 912 S CA -0.381 57.898 58.200 0.130 0.000 0.991 912 S CB 1.052 64.278 63.200 0.042 0.000 0.987 912 S HN 0.417 nan 8.310 nan 0.000 0.552 913 K N 2.003 122.564 120.400 0.269 0.000 2.248 913 K HA 0.335 4.656 4.320 0.001 0.000 0.281 913 K C -2.720 173.950 176.600 0.116 0.000 1.054 913 K CA -1.746 54.675 56.287 0.223 0.000 0.903 913 K CB 0.526 33.132 32.500 0.176 0.000 1.077 913 K HN 0.266 nan 8.250 nan 0.000 0.474 914 P HA -0.026 nan 4.420 nan 0.000 0.267 914 P C -1.140 175.914 177.300 -0.410 0.000 1.209 914 P CA 0.010 62.665 63.100 -0.741 0.000 0.763 914 P CB 0.061 31.144 31.700 -1.028 0.000 0.816 915 Y N 0.014 120.107 120.300 -0.345 0.000 3.929 915 Y HA -0.264 4.287 4.550 0.001 0.000 0.225 915 Y C 0.712 176.555 175.900 -0.095 0.000 1.200 915 Y CA 0.139 58.112 58.100 -0.210 0.000 1.791 915 Y CB -2.828 35.492 38.460 -0.232 0.000 1.561 915 Y HN 0.371 nan 8.280 nan 0.000 0.657 916 D N 0.722 121.154 120.400 0.053 0.000 2.520 916 D HA 0.317 4.958 4.640 0.001 0.000 0.243 916 D C 1.276 177.618 176.300 0.069 0.000 1.160 916 D CA 2.513 56.560 54.000 0.077 0.000 0.877 916 D CB 0.539 41.390 40.800 0.086 0.000 1.150 916 D HN 0.662 nan 8.370 nan 0.000 0.494 917 G N 4.274 113.113 108.800 0.065 0.000 3.349 917 G HA2 -0.231 3.729 3.960 0.001 0.000 0.202 917 G HA3 -0.231 3.729 3.960 0.001 0.000 0.202 917 G C 0.349 175.272 174.900 0.039 0.000 1.588 917 G CA -0.095 45.034 45.100 0.049 0.000 1.198 917 G HN 0.565 nan 8.290 nan 0.000 0.588 918 I N 4.002 124.596 120.570 0.041 0.000 2.919 918 I HA 0.134 4.304 4.170 0.001 0.000 0.299 918 I C -1.952 174.162 176.117 -0.004 0.000 1.221 918 I CA -0.546 60.760 61.300 0.010 0.000 1.424 918 I CB -0.025 37.972 38.000 -0.005 0.000 1.358 918 I HN 0.066 nan 8.210 nan 0.000 0.551 919 P HA 0.155 nan 4.420 nan 0.000 0.279 919 P C 0.610 177.887 177.300 -0.039 0.000 1.239 919 P CA -0.224 62.869 63.100 -0.012 0.000 0.789 919 P CB 0.992 32.688 31.700 -0.007 0.000 0.933 920 A N 2.791 125.595 122.820 -0.026 0.000 1.985 920 A HA -0.278 4.042 4.320 0.001 0.000 0.223 920 A C 2.031 179.574 177.584 -0.068 0.000 1.189 920 A CA 2.692 54.702 52.037 -0.045 0.000 0.658 920 A CB -1.806 17.188 19.000 -0.009 0.000 0.820 920 A HN 0.590 nan 8.150 nan 0.000 0.464 921 S N -0.232 115.438 115.700 -0.049 0.000 2.399 921 S HA -0.172 4.299 4.470 0.001 0.000 0.231 921 S C 1.674 176.233 174.600 -0.068 0.000 1.022 921 S CA 1.630 59.800 58.200 -0.050 0.000 0.983 921 S CB -0.292 62.889 63.200 -0.032 0.000 0.803 921 S HN 0.720 nan 8.310 nan 0.000 0.480 922 E N 0.967 121.119 120.200 -0.080 0.000 2.112 922 E HA 0.083 4.433 4.350 0.001 0.000 0.190 922 E C 1.796 178.313 176.600 -0.138 0.000 0.979 922 E CA 0.255 56.600 56.400 -0.092 0.000 0.814 922 E CB -0.451 29.201 29.700 -0.079 0.000 0.762 922 E HN 0.305 nan 8.360 nan 0.000 0.460 923 I N 1.314 121.762 120.570 -0.204 0.000 2.093 923 I HA -0.461 3.709 4.170 0.001 0.000 0.239 923 I C 2.325 178.307 176.117 -0.224 0.000 1.026 923 I CA 2.114 63.233 61.300 -0.302 0.000 1.295 923 I CB -1.202 36.570 38.000 -0.380 0.000 1.007 923 I HN 0.141 nan 8.210 nan 0.000 0.401 924 S N -0.844 114.747 115.700 -0.182 0.000 2.390 924 S HA -0.352 4.118 4.470 0.001 0.000 0.234 924 S C 2.160 176.693 174.600 -0.112 0.000 1.063 924 S CA 2.138 60.247 58.200 -0.151 0.000 1.108 924 S CB -1.347 61.780 63.200 -0.121 0.000 0.975 924 S HN 0.504 nan 8.310 nan 0.000 0.442 925 S N 1.300 116.945 115.700 -0.091 0.000 2.345 925 S HA 0.018 4.488 4.470 0.001 0.000 0.220 925 S C 1.808 176.372 174.600 -0.060 0.000 1.031 925 S CA 1.088 59.251 58.200 -0.062 0.000 0.996 925 S CB -0.715 62.455 63.200 -0.050 0.000 0.882 925 S HN 0.551 nan 8.310 nan 0.000 0.445 926 I N 1.617 122.137 120.570 -0.083 0.000 2.044 926 I HA -0.282 3.889 4.170 0.001 0.000 0.234 926 I C 2.244 178.328 176.117 -0.054 0.000 1.031 926 I CA 1.699 62.954 61.300 -0.075 0.000 1.305 926 I CB -0.677 37.249 38.000 -0.122 0.000 1.026 926 I HN 0.321 nan 8.210 nan 0.000 0.392 927 L N 0.179 121.356 121.223 -0.076 0.000 2.197 927 L HA -0.272 4.069 4.340 0.001 0.000 0.215 927 L C 2.435 179.318 176.870 0.022 0.000 1.095 927 L CA 1.436 56.274 54.840 -0.003 0.000 0.764 927 L CB -0.689 41.373 42.059 0.005 0.000 0.897 927 L HN 0.370 nan 8.230 nan 0.000 0.436 928 E N -0.100 120.092 120.200 -0.013 0.000 2.158 928 E HA -0.161 4.189 4.350 0.001 0.000 0.191 928 E C 2.149 178.755 176.600 0.010 0.000 0.982 928 E CA 0.663 57.063 56.400 -0.000 0.000 0.823 928 E CB 0.119 29.809 29.700 -0.017 0.000 0.766 928 E HN 0.501 nan 8.360 nan 0.000 0.468 929 K N -0.626 119.775 120.400 0.002 0.000 2.002 929 K HA -0.096 4.225 4.320 0.001 0.000 0.209 929 K C 1.490 178.102 176.600 0.019 0.000 1.048 929 K CA 1.289 57.580 56.287 0.007 0.000 0.930 929 K CB 0.042 32.543 32.500 0.001 0.000 0.714 929 K HN 0.254 nan 8.250 nan 0.000 0.438 930 G N 1.057 109.872 108.800 0.025 0.000 2.834 930 G HA2 -0.159 3.802 3.960 0.001 0.000 0.217 930 G HA3 -0.159 3.802 3.960 0.001 0.000 0.217 930 G C -0.399 174.522 174.900 0.034 0.000 0.974 930 G CA -0.276 44.845 45.100 0.036 0.000 0.826 930 G HN 0.294 nan 8.290 nan 0.000 0.584 931 E N 0.516 120.731 120.200 0.024 0.000 2.374 931 E HA 0.696 5.047 4.350 0.001 0.000 0.260 931 E C 0.335 176.939 176.600 0.006 0.000 1.101 931 E CA -0.354 56.060 56.400 0.022 0.000 0.907 931 E CB 0.637 30.347 29.700 0.017 0.000 1.014 931 E HN 0.129 nan 8.360 nan 0.000 0.427 932 R N 1.383 121.877 120.500 -0.011 0.000 2.870 932 R HA 0.419 4.760 4.340 0.001 0.000 0.262 932 R C -0.853 175.318 176.300 -0.215 0.000 1.112 932 R CA -0.889 55.125 56.100 -0.142 0.000 0.976 932 R CB 0.066 30.301 30.300 -0.109 0.000 1.261 932 R HN 0.559 nan 8.270 nan 0.000 0.453 933 L N 3.797 124.670 121.223 -0.582 0.000 2.417 933 L HA 0.313 4.653 4.340 0.001 0.000 0.268 933 L C -1.518 175.345 176.870 -0.012 0.000 1.158 933 L CA -1.446 52.982 54.840 -0.687 0.000 0.819 933 L CB 0.454 41.585 42.059 -1.547 0.000 1.112 933 L HN 0.312 nan 8.230 nan 0.000 0.458 934 P HA -0.024 nan 4.420 nan 0.000 0.274 934 P C -1.202 176.207 177.300 0.182 0.000 1.260 934 P CA -0.570 62.656 63.100 0.210 0.000 0.793 934 P CB 0.578 32.358 31.700 0.133 0.000 1.048 935 Q N 0.726 120.318 119.800 -0.348 0.000 2.307 935 Q HA 0.253 4.593 4.340 0.001 0.000 0.259 935 Q C -2.070 173.749 176.000 -0.302 0.000 0.998 935 Q CA -1.892 53.381 55.803 -0.884 0.000 0.923 935 Q CB 0.053 28.157 28.738 -1.057 0.000 1.196 935 Q HN 0.247 nan 8.270 nan 0.000 0.416 936 P HA 0.038 nan 4.420 nan 0.000 0.268 936 P C -2.266 174.951 177.300 -0.138 0.000 1.204 936 P CA -1.028 61.950 63.100 -0.205 0.000 0.768 936 P CB 0.540 32.041 31.700 -0.332 0.000 0.842 937 P HA -0.221 nan 4.420 nan 0.000 0.217 937 P C 1.310 178.600 177.300 -0.017 0.000 1.158 937 P CA 1.522 64.598 63.100 -0.040 0.000 0.887 937 P CB -0.494 31.201 31.700 -0.008 0.000 0.792 938 I N -4.642 115.932 120.570 0.006 0.000 3.334 938 I HA -0.012 4.159 4.170 0.001 0.000 0.282 938 I C 0.055 176.180 176.117 0.014 0.000 1.313 938 I CA 0.388 61.709 61.300 0.034 0.000 1.396 938 I CB -1.015 37.039 38.000 0.090 0.000 1.054 938 I HN -0.178 nan 8.210 nan 0.000 0.495 939 C N 3.435 122.727 119.300 -0.014 0.000 2.373 939 C HA 0.376 4.837 4.460 0.001 0.000 0.354 939 C C 1.400 176.411 174.990 0.034 0.000 1.249 939 C CA -0.500 58.527 59.018 0.015 0.000 1.784 939 C CB -0.244 27.502 27.740 0.010 0.000 2.408 939 C HN 0.562 nan 8.230 nan 0.000 0.542 940 T N 0.989 115.587 114.554 0.072 0.000 2.856 940 T HA 0.128 4.478 4.350 0.001 0.000 0.306 940 T C 1.391 176.156 174.700 0.107 0.000 1.062 940 T CA -0.493 61.654 62.100 0.078 0.000 1.083 940 T CB 0.630 69.562 68.868 0.106 0.000 0.984 940 T HN 0.619 nan 8.240 nan 0.000 0.542 941 I N 0.522 121.151 120.570 0.099 0.000 2.530 941 I HA -0.200 3.970 4.170 0.001 0.000 0.257 941 I C 1.330 177.514 176.117 0.111 0.000 1.179 941 I CA 1.708 63.087 61.300 0.131 0.000 1.440 941 I CB -0.403 37.656 38.000 0.098 0.000 1.087 941 I HN 0.702 nan 8.210 nan 0.000 0.440 942 D N 0.105 120.562 120.400 0.095 0.000 2.084 942 D HA -0.188 4.452 4.640 0.001 0.000 0.194 942 D C 2.224 178.494 176.300 -0.050 0.000 0.990 942 D CA 1.306 55.323 54.000 0.029 0.000 0.826 942 D CB -0.226 40.636 40.800 0.103 0.000 0.971 942 D HN 0.172 nan 8.370 nan 0.000 0.453 943 V N -0.003 119.914 119.914 0.006 0.000 2.307 943 V HA -0.260 3.861 4.120 0.001 0.000 0.245 943 V C 1.983 178.111 176.094 0.057 0.000 1.045 943 V CA 1.464 63.752 62.300 -0.019 0.000 1.024 943 V CB -0.622 31.252 31.823 0.086 0.000 0.651 943 V HN 0.306 nan 8.190 nan 0.000 0.449 944 Y N -0.546 119.741 120.300 -0.021 0.000 2.165 944 Y HA -0.363 4.187 4.550 0.001 0.000 0.286 944 Y C 2.593 178.451 175.900 -0.071 0.000 1.155 944 Y CA 2.051 60.144 58.100 -0.011 0.000 1.164 944 Y CB -0.047 38.434 38.460 0.035 0.000 0.978 944 Y HN 0.237 nan 8.280 nan 0.000 0.513 945 M N 0.620 120.172 119.600 -0.081 0.000 2.073 945 M HA -0.300 4.180 4.480 0.001 0.000 0.258 945 M C 1.917 178.048 176.300 -0.282 0.000 1.070 945 M CA 1.924 57.108 55.300 -0.193 0.000 1.103 945 M CB -0.656 31.880 32.600 -0.108 0.000 1.321 945 M HN 0.376 nan 8.290 nan 0.000 0.405 946 I N -1.100 119.324 120.570 -0.244 0.000 2.163 946 I HA -0.386 3.785 4.170 0.001 0.000 0.243 946 I C 2.352 178.256 176.117 -0.356 0.000 1.085 946 I CA 1.590 62.735 61.300 -0.258 0.000 1.347 946 I CB -0.515 37.336 38.000 -0.249 0.000 1.044 946 I HN 0.377 nan 8.210 nan 0.000 0.408 947 M N 0.074 119.424 119.600 -0.416 0.000 2.082 947 M HA -0.236 4.245 4.480 0.001 0.000 0.258 947 M C 2.406 177.894 176.300 -1.354 0.000 1.071 947 M CA 1.921 56.713 55.300 -0.846 0.000 1.103 947 M CB -0.552 31.659 32.600 -0.649 0.000 1.307 947 M HN 0.042 nan 8.290 nan 0.000 0.409 948 V N 0.442 119.776 119.914 -0.967 0.000 2.250 948 V HA -0.370 3.751 4.120 0.001 0.000 0.250 948 V C 2.191 178.014 176.094 -0.452 0.000 1.060 948 V CA 2.123 64.065 62.300 -0.597 0.000 1.030 948 V CB -0.736 30.806 31.823 -0.469 0.000 0.643 948 V HN 0.457 nan 8.190 nan 0.000 0.445 949 K N -0.971 119.193 120.400 -0.394 0.000 2.160 949 K HA -0.223 4.098 4.320 0.001 0.000 0.206 949 K C 2.025 178.449 176.600 -0.294 0.000 1.047 949 K CA 1.800 57.926 56.287 -0.268 0.000 0.930 949 K CB -0.487 31.882 32.500 -0.219 0.000 0.720 949 K HN 0.505 nan 8.250 nan 0.000 0.450 950 C N -0.327 118.681 119.300 -0.487 0.000 2.449 950 C HA -0.051 4.410 4.460 0.001 0.000 0.283 950 C C 1.015 175.734 174.990 -0.452 0.000 1.453 950 C CA -0.115 58.632 59.018 -0.450 0.000 1.779 950 C CB -0.836 26.569 27.740 -0.559 0.000 1.779 950 C HN 0.550 nan 8.230 nan 0.000 0.546 951 W N -0.262 120.704 121.300 -0.556 0.000 3.015 951 W HA 0.397 5.058 4.660 0.001 0.000 0.429 951 W C 0.168 176.429 176.519 -0.429 0.000 0.976 951 W CA -1.068 55.655 57.345 -1.036 0.000 2.086 951 W CB -0.937 27.826 29.460 -1.162 0.000 1.125 951 W HN 0.179 nan 8.180 nan 0.000 0.721 952 M N 0.666 120.281 119.600 0.025 0.000 2.239 952 M HA -0.006 4.475 4.480 0.001 0.000 0.348 952 M C 1.438 177.890 176.300 0.253 0.000 1.239 952 M CA -0.036 55.325 55.300 0.102 0.000 1.114 952 M CB 0.810 33.440 32.600 0.050 0.000 1.641 952 M HN -0.093 nan 8.290 nan 0.000 0.453 953 I N 1.678 122.381 120.570 0.221 0.000 2.264 953 I HA -0.225 3.946 4.170 0.001 0.000 0.248 953 I C 1.106 177.315 176.117 0.153 0.000 1.111 953 I CA 1.495 62.925 61.300 0.216 0.000 1.382 953 I CB -0.221 37.856 38.000 0.129 0.000 1.060 953 I HN 0.652 nan 8.210 nan 0.000 0.418 954 D N 0.225 120.693 120.400 0.113 0.000 2.352 954 D HA 0.196 4.836 4.640 0.001 0.000 0.245 954 D C 1.256 177.610 176.300 0.089 0.000 1.224 954 D CA 0.498 54.547 54.000 0.081 0.000 0.879 954 D CB 1.125 41.958 40.800 0.054 0.000 1.057 954 D HN 0.223 nan 8.370 nan 0.000 0.491 955 A N 4.186 127.061 122.820 0.092 0.000 1.986 955 A HA -0.209 4.112 4.320 0.001 0.000 0.220 955 A C 1.638 179.256 177.584 0.056 0.000 1.171 955 A CA 1.349 53.441 52.037 0.092 0.000 0.640 955 A CB -0.153 18.895 19.000 0.080 0.000 0.811 955 A HN 0.559 nan 8.150 nan 0.000 0.451 956 D N -0.735 119.690 120.400 0.042 0.000 2.347 956 D HA 0.053 4.693 4.640 0.001 0.000 0.215 956 D C 1.342 177.648 176.300 0.009 0.000 0.976 956 D CA 0.770 54.785 54.000 0.024 0.000 0.884 956 D CB 0.062 40.876 40.800 0.023 0.000 0.915 956 D HN 0.313 nan 8.370 nan 0.000 0.526 957 S N -0.237 115.471 115.700 0.014 0.000 2.577 957 S HA 0.188 4.658 4.470 0.001 0.000 0.219 957 S C 0.699 175.286 174.600 -0.021 0.000 0.962 957 S CA -0.269 57.929 58.200 -0.002 0.000 0.921 957 S CB 0.685 63.889 63.200 0.006 0.000 0.789 957 S HN 0.137 nan 8.310 nan 0.000 0.497 958 R N 2.131 122.619 120.500 -0.020 0.000 2.549 958 R HA 0.413 4.753 4.340 0.001 0.000 0.267 958 R C -2.599 173.646 176.300 -0.092 0.000 1.045 958 R CA -1.943 54.123 56.100 -0.055 0.000 1.115 958 R CB 0.137 30.423 30.300 -0.022 0.000 1.121 958 R HN 0.086 nan 8.270 nan 0.000 0.543 959 P HA 0.132 nan 4.420 nan 0.000 0.279 959 P C -1.175 175.994 177.300 -0.219 0.000 1.252 959 P CA -0.364 62.645 63.100 -0.152 0.000 0.811 959 P CB 0.881 32.491 31.700 -0.150 0.000 1.035 960 K N 1.573 121.866 120.400 -0.179 0.000 2.201 960 K HA 0.177 4.498 4.320 0.001 0.000 0.278 960 K C 1.194 177.680 176.600 -0.190 0.000 1.027 960 K CA -0.455 55.716 56.287 -0.193 0.000 0.909 960 K CB 0.353 32.804 32.500 -0.081 0.000 1.062 960 K HN 0.316 nan 8.250 nan 0.000 0.465 961 F N 2.165 122.040 119.950 -0.124 0.000 2.106 961 F HA -0.309 4.219 4.527 0.001 0.000 0.299 961 F C 2.312 178.035 175.800 -0.128 0.000 1.082 961 F CA 1.928 59.816 58.000 -0.186 0.000 1.244 961 F CB -0.570 38.323 39.000 -0.179 0.000 0.997 961 F HN 0.610 nan 8.300 nan 0.000 0.486 962 R N 0.316 120.868 120.500 0.087 0.000 2.193 962 R HA -0.115 4.225 4.340 0.001 0.000 0.229 962 R C 1.652 177.958 176.300 0.011 0.000 1.110 962 R CA 1.724 57.848 56.100 0.039 0.000 0.988 962 R CB -0.811 29.501 30.300 0.021 0.000 0.871 962 R HN 0.341 nan 8.270 nan 0.000 0.458 963 E N 0.740 120.932 120.200 -0.014 0.000 2.086 963 E HA -0.051 4.299 4.350 0.001 0.000 0.190 963 E C 1.786 178.374 176.600 -0.020 0.000 0.975 963 E CA 0.362 56.742 56.400 -0.034 0.000 0.813 963 E CB 0.020 29.683 29.700 -0.062 0.000 0.768 963 E HN 0.088 nan 8.360 nan 0.000 0.457 964 L N 1.227 122.444 121.223 -0.011 0.000 2.079 964 L HA -0.195 4.146 4.340 0.001 0.000 0.210 964 L C 2.126 179.117 176.870 0.201 0.000 1.081 964 L CA 1.521 56.416 54.840 0.092 0.000 0.752 964 L CB -0.770 41.268 42.059 -0.036 0.000 0.896 964 L HN 0.211 nan 8.230 nan 0.000 0.433 965 I N -1.030 119.600 120.570 0.101 0.000 2.113 965 I HA -0.346 3.825 4.170 0.001 0.000 0.238 965 I C 2.443 178.607 176.117 0.078 0.000 1.070 965 I CA 1.272 62.629 61.300 0.095 0.000 1.332 965 I CB -0.288 37.738 38.000 0.043 0.000 1.044 965 I HN 0.138 nan 8.210 nan 0.000 0.402 966 I N 0.505 121.092 120.570 0.028 0.000 2.145 966 I HA -0.321 3.850 4.170 0.001 0.000 0.244 966 I C 2.677 178.770 176.117 -0.041 0.000 1.075 966 I CA 1.431 62.727 61.300 -0.008 0.000 1.332 966 I CB -0.493 37.492 38.000 -0.025 0.000 1.033 966 I HN 0.295 nan 8.210 nan 0.000 0.410 967 E N 0.700 120.855 120.200 -0.075 0.000 2.007 967 E HA -0.182 4.168 4.350 0.001 0.000 0.194 967 E C 2.147 178.596 176.600 -0.252 0.000 0.999 967 E CA 1.532 57.804 56.400 -0.212 0.000 0.811 967 E CB -0.642 28.864 29.700 -0.324 0.000 0.762 967 E HN 0.396 nan 8.360 nan 0.000 0.450 968 F N 1.755 121.656 119.950 -0.081 0.000 2.202 968 F HA -0.175 4.352 4.527 0.001 0.000 0.301 968 F C 2.617 178.373 175.800 -0.073 0.000 1.082 968 F CA 1.149 59.106 58.000 -0.070 0.000 1.313 968 F CB -0.372 38.631 39.000 0.003 0.000 1.024 968 F HN -0.075 nan 8.300 nan 0.000 0.495 969 S N -0.218 115.534 115.700 0.087 0.000 2.355 969 S HA -0.183 4.288 4.470 0.001 0.000 0.222 969 S C 1.927 176.521 174.600 -0.010 0.000 1.031 969 S CA 1.117 59.337 58.200 0.033 0.000 0.993 969 S CB -0.259 62.951 63.200 0.018 0.000 0.859 969 S HN 0.316 nan 8.310 nan 0.000 0.453 970 K N 1.012 121.379 120.400 -0.055 0.000 2.034 970 K HA -0.118 4.202 4.320 0.001 0.000 0.214 970 K C 2.223 178.782 176.600 -0.068 0.000 1.051 970 K CA 1.737 57.981 56.287 -0.071 0.000 0.931 970 K CB -0.331 32.093 32.500 -0.127 0.000 0.715 970 K HN 0.320 nan 8.250 nan 0.000 0.446 971 M N 0.030 119.506 119.600 -0.206 0.000 2.213 971 M HA -0.153 4.327 4.480 0.001 0.000 0.263 971 M C 2.271 178.622 176.300 0.084 0.000 1.062 971 M CA 1.450 56.622 55.300 -0.213 0.000 1.105 971 M CB -0.302 31.996 32.600 -0.504 0.000 1.385 971 M HN 0.234 nan 8.290 nan 0.000 0.417 972 A N 0.411 123.256 122.820 0.041 0.000 2.125 972 A HA -0.132 4.189 4.320 0.001 0.000 0.219 972 A C 2.018 179.619 177.584 0.030 0.000 1.156 972 A CA 1.289 53.349 52.037 0.039 0.000 0.671 972 A CB -0.581 18.430 19.000 0.017 0.000 0.794 972 A HN 0.488 nan 8.150 nan 0.000 0.459 973 R N -1.119 119.408 120.500 0.046 0.000 2.299 973 R HA 0.055 4.396 4.340 0.001 0.000 0.197 973 R C -0.267 176.064 176.300 0.051 0.000 0.971 973 R CA 0.832 56.954 56.100 0.036 0.000 1.030 973 R CB 0.207 30.525 30.300 0.030 0.000 0.932 973 R HN 0.331 nan 8.270 nan 0.000 0.477 974 D N -1.016 119.444 120.400 0.099 0.000 3.285 974 D HA 0.137 4.778 4.640 0.001 0.000 0.273 974 D C -2.225 174.127 176.300 0.085 0.000 1.295 974 D CA -1.784 52.254 54.000 0.064 0.000 0.762 974 D CB 0.876 41.707 40.800 0.053 0.000 1.379 974 D HN -0.222 nan 8.370 nan 0.000 0.612 975 P HA -0.190 nan 4.420 nan 0.000 0.216 975 P C 1.250 178.572 177.300 0.035 0.000 1.154 975 P CA 1.335 64.487 63.100 0.086 0.000 0.865 975 P CB 0.264 31.978 31.700 0.023 0.000 0.789 976 Q N -1.304 118.483 119.800 -0.022 0.000 2.437 976 Q HA -0.110 4.231 4.340 0.001 0.000 0.210 976 Q C 2.232 178.156 176.000 -0.127 0.000 0.972 976 Q CA 0.547 56.321 55.803 -0.049 0.000 0.903 976 Q CB -0.280 28.433 28.738 -0.041 0.000 0.967 976 Q HN 0.269 nan 8.270 nan 0.000 0.486 977 R N -0.466 119.878 120.500 -0.261 0.000 2.200 977 R HA -0.067 4.274 4.340 0.001 0.000 0.208 977 R C 0.736 176.636 176.300 -0.666 0.000 1.033 977 R CA 0.868 56.650 56.100 -0.530 0.000 1.000 977 R CB 0.332 30.145 30.300 -0.810 0.000 0.906 977 R HN 0.276 nan 8.270 nan 0.000 0.462 978 Y N -0.817 119.476 120.300 -0.012 0.000 2.462 978 Y HA 0.323 4.874 4.550 0.001 0.000 0.253 978 Y C 0.067 175.968 175.900 0.002 0.000 1.095 978 Y CA -0.383 57.710 58.100 -0.012 0.000 1.283 978 Y CB 0.963 39.408 38.460 -0.025 0.000 1.138 978 Y HN -0.145 nan 8.280 nan 0.000 0.522 979 L N 1.023 122.308 121.223 0.103 0.000 2.409 979 L HA 0.522 4.863 4.340 0.001 0.000 0.272 979 L C -1.239 175.655 176.870 0.040 0.000 0.980 979 L CA -0.957 53.928 54.840 0.075 0.000 0.826 979 L CB 2.487 44.594 42.059 0.079 0.000 1.268 979 L HN -0.311 nan 8.230 nan 0.000 0.407 980 V N 5.124 125.059 119.914 0.035 0.000 2.333 980 V HA 0.457 4.578 4.120 0.001 0.000 0.274 980 V C 0.009 176.132 176.094 0.048 0.000 1.028 980 V CA -0.128 62.186 62.300 0.024 0.000 0.851 980 V CB 1.444 33.273 31.823 0.009 0.000 1.000 980 V HN 0.510 nan 8.190 nan 0.000 0.456 981 I N 4.097 124.699 120.570 0.053 0.000 2.466 981 I HA 0.329 4.500 4.170 0.001 0.000 0.289 981 I C 0.137 176.275 176.117 0.035 0.000 1.026 981 I CA -0.591 60.753 61.300 0.073 0.000 1.078 981 I CB 2.251 40.325 38.000 0.124 0.000 1.249 981 I HN 0.567 nan 8.210 nan 0.000 0.429 982 Q N 4.867 124.676 119.800 0.015 0.000 2.242 982 Q HA 0.152 4.493 4.340 0.001 0.000 0.284 982 Q C 1.088 177.086 176.000 -0.004 0.000 1.130 982 Q CA 0.872 56.673 55.803 -0.003 0.000 0.940 982 Q CB 0.269 28.997 28.738 -0.018 0.000 1.146 982 Q HN 1.047 nan 8.270 nan 0.000 0.388 983 G N 3.063 111.864 108.800 0.002 0.000 2.157 983 G HA2 -0.291 3.670 3.960 0.001 0.000 0.248 983 G HA3 -0.291 3.670 3.960 0.001 0.000 0.248 983 G C 0.659 175.571 174.900 0.020 0.000 0.979 983 G CA 0.159 45.262 45.100 0.006 0.000 0.650 983 G HN 0.753 nan 8.290 nan 0.000 0.529 984 D N 1.017 121.434 120.400 0.028 0.000 2.200 984 D HA -0.158 4.483 4.640 0.001 0.000 0.192 984 D C 2.133 178.458 176.300 0.042 0.000 1.008 984 D CA 1.954 55.980 54.000 0.043 0.000 0.872 984 D CB -0.049 40.774 40.800 0.038 0.000 0.923 984 D HN 0.676 nan 8.370 nan 0.000 0.447 985 E N -0.254 119.962 120.200 0.027 0.000 2.204 985 E HA -0.175 4.176 4.350 0.001 0.000 0.195 985 E C 1.703 178.323 176.600 0.033 0.000 0.990 985 E CA 1.037 57.451 56.400 0.024 0.000 0.821 985 E CB -0.386 29.320 29.700 0.011 0.000 0.750 985 E HN 0.529 nan 8.360 nan 0.000 0.477 986 R N -0.212 120.309 120.500 0.036 0.000 2.552 986 R HA 0.290 4.631 4.340 0.001 0.000 0.314 986 R C 0.044 176.385 176.300 0.069 0.000 1.041 986 R CA -0.276 55.849 56.100 0.041 0.000 1.076 986 R CB 0.194 30.508 30.300 0.024 0.000 1.290 986 R HN -0.026 nan 8.270 nan 0.000 0.563 987 M N 1.231 120.885 119.600 0.091 0.000 2.202 987 M HA 0.218 4.699 4.480 0.001 0.000 0.316 987 M C -0.510 175.913 176.300 0.205 0.000 1.138 987 M CA -0.137 55.234 55.300 0.119 0.000 1.151 987 M CB 0.423 33.094 32.600 0.119 0.000 1.422 987 M HN 0.245 nan 8.290 nan 0.000 0.471 988 H N 0.500 119.603 119.070 0.054 0.000 3.155 988 H HA 0.600 5.157 4.556 0.001 0.000 0.328 988 H C -2.277 173.056 175.328 0.008 0.000 1.059 988 H CA -0.420 55.665 56.048 0.062 0.000 1.378 988 H CB 0.914 30.709 29.762 0.055 0.000 1.998 988 H HN 0.632 nan 8.280 nan 0.000 0.480 989 L N 5.891 126.762 121.223 -0.587 0.000 2.370 989 L HA 0.575 4.916 4.340 0.001 0.000 0.266 989 L C -1.873 174.700 176.870 -0.494 0.000 1.002 989 L CA -2.036 52.486 54.840 -0.531 0.000 0.818 989 L CB 2.177 43.898 42.059 -0.564 0.000 1.325 989 L HN 0.588 nan 8.230 nan 0.000 0.418 1006 D N 4.799 125.197 120.400 -0.003 0.000 2.325 1006 D HA 0.094 4.735 4.640 0.001 0.000 0.251 1006 D C -0.013 176.283 176.300 -0.006 0.000 1.196 1006 D CA -0.013 53.984 54.000 -0.005 0.000 0.866 1006 D CB 0.786 41.581 40.800 -0.008 0.000 1.101 1006 D HN 0.349 nan 8.370 nan 0.000 0.476 1007 M N 3.433 123.031 119.600 -0.004 0.000 2.771 1007 M HA 0.092 4.572 4.480 0.001 0.000 0.341 1007 M C 0.375 176.671 176.300 -0.007 0.000 1.226 1007 M CA -0.446 54.851 55.300 -0.005 0.000 0.955 1007 M CB 0.189 32.789 32.600 0.001 0.000 1.318 1007 M HN 0.263 nan 8.290 nan 0.000 0.514 1008 D N 1.257 121.651 120.400 -0.010 0.000 2.183 1008 D HA -0.067 4.574 4.640 0.001 0.000 0.203 1008 D C 0.755 177.045 176.300 -0.017 0.000 0.969 1008 D CA 1.243 55.237 54.000 -0.010 0.000 0.842 1008 D CB 0.436 41.230 40.800 -0.010 0.000 0.957 1008 D HN 0.317 nan 8.370 nan 0.000 0.484 1009 D N 0.079 120.462 120.400 -0.028 0.000 2.388 1009 D HA 0.049 4.690 4.640 0.001 0.000 0.221 1009 D C -0.140 176.129 176.300 -0.053 0.000 1.133 1009 D CA -0.034 53.940 54.000 -0.043 0.000 0.831 1009 D CB 1.036 41.801 40.800 -0.058 0.000 0.962 1009 D HN -0.007 nan 8.370 nan 0.000 0.502 1010 V N 1.309 121.202 119.914 -0.035 0.000 2.637 1010 V HA 0.116 4.237 4.120 0.001 0.000 0.296 1010 V C 0.521 176.599 176.094 -0.027 0.000 1.046 1010 V CA -0.027 62.253 62.300 -0.033 0.000 1.066 1010 V CB 1.731 33.547 31.823 -0.013 0.000 0.968 1010 V HN -0.148 nan 8.190 nan 0.000 0.483 1011 V N 4.034 123.927 119.914 -0.035 0.000 2.733 1011 V HA 0.327 4.447 4.120 0.001 0.000 0.306 1011 V C -0.258 175.840 176.094 0.007 0.000 1.084 1011 V CA -0.812 61.480 62.300 -0.013 0.000 0.905 1011 V CB 2.069 33.874 31.823 -0.029 0.000 1.010 1011 V HN 0.960 nan 8.190 nan 0.000 0.424 1012 D N 2.982 123.402 120.400 0.033 0.000 2.341 1012 D HA 0.293 4.934 4.640 0.001 0.000 0.245 1012 D C 1.228 177.574 176.300 0.076 0.000 1.106 1012 D CA 0.436 54.463 54.000 0.044 0.000 0.905 1012 D CB 2.310 43.134 40.800 0.041 0.000 1.202 1012 D HN 0.647 nan 8.370 nan 0.000 0.426 1013 A N 4.172 127.047 122.820 0.091 0.000 1.940 1013 A HA -0.260 4.061 4.320 0.001 0.000 0.221 1013 A C 1.599 179.261 177.584 0.129 0.000 1.190 1013 A CA 1.793 53.920 52.037 0.150 0.000 0.647 1013 A CB -0.380 18.695 19.000 0.125 0.000 0.821 1013 A HN 0.722 nan 8.150 nan 0.000 0.457 1014 D N -0.677 119.764 120.400 0.068 0.000 2.354 1014 D HA -0.089 4.551 4.640 0.001 0.000 0.216 1014 D C 1.173 177.507 176.300 0.057 0.000 0.970 1014 D CA 1.321 55.350 54.000 0.047 0.000 0.905 1014 D CB -0.116 40.703 40.800 0.031 0.000 0.903 1014 D HN 0.569 nan 8.370 nan 0.000 0.508 1015 E N -1.143 119.107 120.200 0.084 0.000 2.498 1015 E HA 0.059 4.409 4.350 0.001 0.000 0.203 1015 E C -0.218 176.458 176.600 0.127 0.000 1.013 1015 E CA -0.230 56.218 56.400 0.080 0.000 0.927 1015 E CB 0.099 29.841 29.700 0.069 0.000 1.012 1015 E HN 0.325 nan 8.360 nan 0.000 0.482 1016 Y N 1.880 122.182 120.300 0.004 0.000 2.804 1016 Y HA 0.209 4.760 4.550 0.001 0.000 0.330 1016 Y C -0.577 175.332 175.900 0.015 0.000 1.092 1016 Y CA -0.886 57.211 58.100 -0.006 0.000 1.315 1016 Y CB 0.221 38.674 38.460 -0.013 0.000 1.188 1016 Y HN -0.162 nan 8.280 nan 0.000 0.512 1017 L N 6.761 127.836 121.223 -0.247 0.000 2.418 1017 L HA 0.230 4.571 4.340 0.001 0.000 0.265 1017 L C 0.806 177.472 176.870 -0.341 0.000 1.143 1017 L CA -0.096 54.605 54.840 -0.232 0.000 0.809 1017 L CB 1.040 43.030 42.059 -0.115 0.000 1.124 1017 L HN 0.816 nan 8.230 nan 0.000 0.456 1018 I N 0.000 120.441 120.570 -0.215 0.000 2.984 1018 I HA 0.000 4.170 4.170 0.001 0.000 0.288 1018 I CA 0.000 61.200 61.300 -0.167 0.000 1.566 1018 I CB 0.000 37.937 38.000 -0.106 0.000 1.214 1018 I HN 0.000 nan 8.210 nan 0.000 0.494