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 2itw_1_A DATA FIRST_RESID 696 DATA SEQUENCE GEAPNQALLR ILKETEFKKI KVLGSGAFGT VYKGLWIPEG EKVKIPVAIK DATA SEQUENCE ELREATSPKA NKEILDEAYV MASVDNPHVC RLLGICLTST VQLITQLMPF DATA SEQUENCE GCLLDYVREH KDNIGSQYLL NWCVQIAKGM NYLEDRRLVH RDLAARNVLV DATA SEQUENCE KTPQHVKITD FGLAKLLGAE EKEYHAEGGK VPIKWMALES ILHRIYTHQS DATA SEQUENCE DVWSYGVTVW ELMTFGSKPY DGIPASEISS ILEKGERLPQ PPICTIDVYM DATA SEQUENCE IMVKCWMIDA DSRPKFRELI IEFSKMARDP QRYLVIQGDX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XMDDVVDADE 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 0.000 174.914 174.900 0.023 0.000 0.946 696 G CA 0.000 45.117 45.100 0.028 0.000 0.502 697 E N -0.774 119.437 120.200 0.018 0.000 2.537 697 E HA 0.414 4.765 4.350 0.001 0.000 0.191 697 E C 0.983 177.590 176.600 0.012 0.000 0.987 697 E CA 0.140 56.549 56.400 0.015 0.000 1.607 697 E CB 0.148 29.856 29.700 0.014 0.000 2.499 697 E HN 0.494 nan 8.360 nan 0.000 1.073 698 A N 3.596 126.421 122.820 0.008 0.000 2.524 698 A HA 0.338 4.658 4.320 0.001 0.000 0.250 698 A C -1.809 175.780 177.584 0.008 0.000 1.078 698 A CA -0.910 51.130 52.037 0.004 0.000 0.761 698 A CB -0.470 18.528 19.000 -0.003 0.000 1.012 698 A HN 0.109 nan 8.150 nan 0.000 0.500 699 P HA 0.040 nan 4.420 nan 0.000 0.271 699 P C -0.592 176.712 177.300 0.007 0.000 1.220 699 P CA -0.168 62.939 63.100 0.012 0.000 0.768 699 P CB 0.309 32.014 31.700 0.010 0.000 0.848 700 N N 2.868 121.577 118.700 0.015 0.000 2.482 700 N HA 0.029 4.769 4.740 0.001 0.000 0.242 700 N C 0.491 175.993 175.510 -0.013 0.000 1.100 700 N CA -0.315 52.731 53.050 -0.007 0.000 0.946 700 N CB 0.297 38.781 38.487 -0.005 0.000 1.227 700 N HN 0.319 nan 8.380 nan 0.000 0.508 701 Q N 1.953 121.741 119.800 -0.021 0.000 2.222 701 Q HA 0.155 4.495 4.340 0.001 0.000 0.206 701 Q C 0.358 176.338 176.000 -0.033 0.000 0.877 701 Q CA -0.424 55.368 55.803 -0.018 0.000 0.958 701 Q CB 0.651 29.382 28.738 -0.012 0.000 1.075 701 Q HN 0.583 nan 8.270 nan 0.000 0.483 702 A N 1.350 124.135 122.820 -0.058 0.000 2.555 702 A HA 0.092 4.412 4.320 0.001 0.000 0.233 702 A C 0.007 177.557 177.584 -0.056 0.000 1.060 702 A CA 0.134 52.127 52.037 -0.072 0.000 0.759 702 A CB 0.197 19.122 19.000 -0.124 0.000 0.995 702 A HN 0.406 nan 8.150 nan 0.000 0.506 703 L N 2.256 123.451 121.223 -0.047 0.000 2.276 703 L HA 0.320 4.660 4.340 0.001 0.000 0.286 703 L C -0.223 176.624 176.870 -0.038 0.000 1.061 703 L CA -0.674 54.148 54.840 -0.030 0.000 0.807 703 L CB 1.073 43.121 42.059 -0.017 0.000 1.177 703 L HN 0.674 nan 8.230 nan 0.000 0.429 704 L N 5.037 126.243 121.223 -0.028 0.000 2.275 704 L HA 0.383 4.723 4.340 0.001 0.000 0.288 704 L C -0.058 176.802 176.870 -0.017 0.000 1.046 704 L CA 0.066 54.887 54.840 -0.031 0.000 0.805 704 L CB 0.943 42.991 42.059 -0.018 0.000 1.193 704 L HN 0.489 nan 8.230 nan 0.000 0.426 705 R N 5.338 125.821 120.500 -0.028 0.000 2.255 705 R HA 0.444 4.784 4.340 0.001 0.000 0.326 705 R C -1.010 175.275 176.300 -0.024 0.000 0.986 705 R CA -0.867 55.228 56.100 -0.008 0.000 0.847 705 R CB 0.945 31.245 30.300 0.000 0.000 1.111 705 R HN 0.528 nan 8.270 nan 0.000 0.452 706 I N 6.357 126.934 120.570 0.011 0.000 2.352 706 I HA 0.220 4.391 4.170 0.001 0.000 0.290 706 I C 0.326 176.472 176.117 0.049 0.000 1.036 706 I CA -0.455 60.856 61.300 0.018 0.000 1.336 706 I CB 0.854 38.872 38.000 0.029 0.000 1.407 706 I HN 0.410 nan 8.210 nan 0.000 0.497 707 L N 6.191 127.442 121.223 0.047 0.000 2.309 707 L HA 0.438 4.778 4.340 0.001 0.000 0.282 707 L C 0.568 177.548 176.870 0.183 0.000 1.036 707 L CA -0.947 53.975 54.840 0.136 0.000 0.806 707 L CB 1.139 43.239 42.059 0.068 0.000 1.220 707 L HN 0.448 nan 8.230 nan 0.000 0.429 708 K N 1.634 122.136 120.400 0.169 0.000 2.368 708 K HA -0.003 4.318 4.320 0.001 0.000 0.282 708 K C 0.833 177.373 176.600 -0.099 0.000 1.035 708 K CA -0.021 56.299 56.287 0.055 0.000 0.973 708 K CB 1.150 33.675 32.500 0.040 0.000 0.957 708 K HN 0.560 nan 8.250 nan 0.000 0.474 709 E N 1.399 121.468 120.200 -0.219 0.000 2.267 709 E HA -0.176 4.174 4.350 0.001 0.000 0.197 709 E C 0.931 177.098 176.600 -0.723 0.000 0.998 709 E CA 1.578 57.634 56.400 -0.573 0.000 0.830 709 E CB 0.240 29.772 29.700 -0.281 0.000 0.751 709 E HN 0.704 nan 8.360 nan 0.000 0.491 710 T N -2.714 111.621 114.554 -0.366 0.000 3.129 710 T HA 0.109 4.460 4.350 0.001 0.000 0.251 710 T C 1.195 175.785 174.700 -0.184 0.000 1.117 710 T CA 0.041 61.985 62.100 -0.259 0.000 1.034 710 T CB 0.190 68.979 68.868 -0.132 0.000 0.968 710 T HN 0.126 nan 8.240 nan 0.000 0.526 711 E N 0.588 120.700 120.200 -0.148 0.000 2.435 711 E HA 0.204 4.554 4.350 0.001 0.000 0.195 711 E C -0.357 176.423 176.600 0.300 0.000 1.029 711 E CA 0.158 56.643 56.400 0.141 0.000 0.865 711 E CB 0.140 30.103 29.700 0.438 0.000 0.833 711 E HN 0.812 nan 8.360 nan 0.000 0.510 712 F N -0.093 119.956 119.950 0.166 0.000 2.588 712 F HA 0.471 4.998 4.527 0.001 0.000 0.310 712 F C -0.769 175.060 175.800 0.048 0.000 1.082 712 F CA -1.661 56.426 58.000 0.145 0.000 0.929 712 F CB 0.940 40.037 39.000 0.161 0.000 1.254 712 F HN -0.362 nan 8.300 nan 0.000 0.455 713 K N 2.107 122.633 120.400 0.210 0.000 2.221 713 K HA 0.554 4.874 4.320 0.001 0.000 0.258 713 K C -1.205 175.479 176.600 0.141 0.000 0.944 713 K CA -0.913 55.436 56.287 0.103 0.000 0.823 713 K CB 2.013 34.543 32.500 0.050 0.000 1.113 713 K HN 0.731 nan 8.250 nan 0.000 0.431 714 K N 3.345 123.791 120.400 0.077 0.000 2.185 714 K HA 0.237 4.557 4.320 0.001 0.000 0.271 714 K C 0.298 176.944 176.600 0.077 0.000 1.013 714 K CA -0.620 55.704 56.287 0.061 0.000 0.943 714 K CB 0.880 33.318 32.500 -0.102 0.000 0.998 714 K HN 0.556 nan 8.250 nan 0.000 0.468 715 I N 0.252 120.888 120.570 0.110 0.000 3.739 715 I HA 0.068 4.238 4.170 0.001 0.000 0.272 715 I C 0.904 177.081 176.117 0.100 0.000 1.167 715 I CA 0.516 61.868 61.300 0.087 0.000 1.386 715 I CB 0.009 38.048 38.000 0.065 0.000 1.490 715 I HN 0.568 nan 8.210 nan 0.000 0.452 716 K N -0.071 120.403 120.400 0.124 0.000 1.884 716 K HA 0.523 4.844 4.320 0.001 0.000 0.250 716 K C -0.176 176.511 176.600 0.145 0.000 1.009 716 K CA -0.313 56.035 56.287 0.103 0.000 0.925 716 K CB 2.592 35.127 32.500 0.059 0.000 1.839 716 K HN -0.268 nan 8.250 nan 0.000 0.735 717 V N 1.803 121.752 119.914 0.057 0.000 3.415 717 V HA 0.097 4.217 4.120 0.001 0.000 0.315 717 V C 0.545 176.581 176.094 -0.096 0.000 1.516 717 V CA 0.031 62.303 62.300 -0.046 0.000 1.122 717 V CB -0.295 31.493 31.823 -0.059 0.000 0.988 717 V HN 0.704 nan 8.190 nan 0.000 0.474 718 L N 0.226 121.431 121.223 -0.031 0.000 4.976 718 L HA -0.316 4.025 4.340 0.001 0.000 0.053 718 L C 1.480 178.337 176.870 -0.023 0.000 2.719 718 L CA 1.712 56.538 54.840 -0.024 0.000 1.742 718 L CB -1.777 40.270 42.059 -0.020 0.000 2.700 718 L HN 0.475 nan 8.230 nan 0.000 0.837 719 G N -1.665 107.136 108.800 0.002 0.000 2.494 719 G HA2 0.485 4.446 3.960 0.001 0.000 0.270 719 G HA3 0.485 4.446 3.960 0.001 0.000 0.270 719 G C -0.404 174.536 174.900 0.066 0.000 1.423 719 G CA 0.617 45.756 45.100 0.066 0.000 1.055 719 G HN 0.844 nan 8.290 nan 0.000 0.536 720 S N -3.289 112.493 115.700 0.138 0.000 2.751 720 S HA 0.553 5.024 4.470 0.001 0.000 0.289 720 S C -0.144 174.251 174.600 -0.342 0.000 0.965 720 S CA 0.599 58.736 58.200 -0.105 0.000 0.855 720 S CB 0.516 63.629 63.200 -0.145 0.000 1.068 720 S HN 2.681 nan 8.310 nan 0.000 0.462 721 G N 2.028 110.395 108.800 -0.721 0.000 2.204 721 G HA2 0.462 4.422 3.960 0.001 0.000 0.153 721 G HA3 0.462 4.422 3.960 0.001 0.000 0.153 721 G C 0.203 174.576 174.900 -0.878 0.000 1.295 721 G CA 0.068 44.806 45.100 -0.603 0.000 1.257 721 G HN 1.983 nan 8.290 nan 0.000 0.495 722 A N 0.476 122.973 122.820 -0.539 0.000 3.092 722 A HA 0.568 4.889 4.320 0.001 0.000 0.278 722 A C 0.579 178.093 177.584 -0.117 0.000 1.956 722 A CA 1.866 53.751 52.037 -0.254 0.000 1.501 722 A CB -1.743 17.226 19.000 -0.051 0.000 0.977 722 A HN 2.155 nan 8.150 nan 0.000 0.607 723 F N -3.123 116.818 119.950 -0.014 0.000 1.756 723 F HA 0.315 4.842 4.527 0.001 0.000 0.443 723 F C 0.499 176.296 175.800 -0.005 0.000 0.962 723 F CA 0.146 58.139 58.000 -0.012 0.000 0.902 723 F CB -0.687 38.302 39.000 -0.018 0.000 1.456 723 F HN 1.208 nan 8.300 nan 0.000 0.357 724 G N 0.569 109.209 108.800 -0.266 0.000 2.384 724 G HA2 0.429 4.390 3.960 0.001 0.000 0.150 724 G HA3 0.429 4.390 3.960 0.001 0.000 0.150 724 G C -1.262 173.558 174.900 -0.133 0.000 1.269 724 G CA 0.171 45.257 45.100 -0.023 0.000 1.094 724 G HN 0.557 nan 8.290 nan 0.000 0.467 725 T N 0.185 114.841 114.554 0.170 0.000 2.916 725 T HA 0.614 4.964 4.350 0.001 0.000 0.298 725 T C -0.704 174.034 174.700 0.064 0.000 1.031 725 T CA -0.375 61.751 62.100 0.043 0.000 0.993 725 T CB 2.185 70.918 68.868 -0.226 0.000 1.045 725 T HN 0.882 nan 8.240 nan 0.000 0.454 726 V N 3.444 123.359 119.914 0.001 0.000 2.394 726 V HA 0.490 4.610 4.120 0.001 0.000 0.282 726 V C -1.071 174.881 176.094 -0.237 0.000 1.031 726 V CA -0.748 61.521 62.300 -0.051 0.000 0.881 726 V CB 0.270 32.073 31.823 -0.034 0.000 0.982 726 V HN 0.779 nan 8.190 nan 0.000 0.451 727 Y N 2.529 122.852 120.300 0.039 0.000 2.487 727 Y HA 0.526 5.076 4.550 0.001 0.000 0.337 727 Y C 0.317 176.224 175.900 0.011 0.000 1.076 727 Y CA -1.106 57.014 58.100 0.034 0.000 1.115 727 Y CB 1.378 39.867 38.460 0.049 0.000 1.235 727 Y HN 0.531 nan 8.280 nan 0.000 0.468 728 K N 1.217 121.715 120.400 0.163 0.000 2.143 728 K HA 0.758 5.078 4.320 0.001 0.000 0.272 728 K C -0.342 176.329 176.600 0.118 0.000 1.001 728 K CA -0.200 56.145 56.287 0.095 0.000 0.915 728 K CB 0.821 33.353 32.500 0.054 0.000 1.047 728 K HN 0.942 nan 8.250 nan 0.000 0.458 729 G N 2.360 111.211 108.800 0.085 0.000 2.554 729 G HA2 0.432 4.392 3.960 0.001 0.000 0.306 729 G HA3 0.432 4.392 3.960 0.001 0.000 0.306 729 G C -1.931 173.026 174.900 0.096 0.000 1.320 729 G CA -0.937 44.222 45.100 0.100 0.000 0.800 729 G HN 0.522 nan 8.290 nan 0.000 0.481 730 L N -0.305 120.999 121.223 0.134 0.000 2.386 730 L HA 0.574 4.914 4.340 0.001 0.000 0.271 730 L C -1.340 175.688 176.870 0.263 0.000 0.993 730 L CA -0.702 54.222 54.840 0.141 0.000 0.819 730 L CB 2.640 44.747 42.059 0.081 0.000 1.294 730 L HN 0.633 nan 8.230 nan 0.000 0.414 731 W N 5.734 127.043 121.300 0.015 0.000 2.314 731 W HA 0.597 5.258 4.660 0.001 0.000 0.310 731 W C -1.140 175.366 176.519 -0.022 0.000 1.075 731 W CA -1.172 56.200 57.345 0.045 0.000 1.253 731 W CB 0.849 30.290 29.460 -0.032 0.000 1.238 731 W HN 0.220 nan 8.180 nan 0.000 0.440 732 I N 10.032 130.531 120.570 -0.118 0.000 2.557 732 I HA 0.237 4.407 4.170 0.001 0.000 0.277 732 I C -1.915 173.970 176.117 -0.386 0.000 1.106 732 I CA -1.935 59.194 61.300 -0.284 0.000 1.180 732 I CB 0.562 38.501 38.000 -0.102 0.000 1.392 732 I HN 0.142 nan 8.210 nan 0.000 0.506 733 P HA 0.052 nan 4.420 nan 0.000 0.267 733 P C 0.619 177.800 177.300 -0.199 0.000 1.200 733 P CA 0.057 62.858 63.100 -0.499 0.000 0.772 733 P CB 0.538 31.838 31.700 -0.665 0.000 0.855 734 E N 1.019 121.185 120.200 -0.056 0.000 3.582 734 E HA -0.283 4.067 4.350 0.001 0.000 0.452 734 E C 0.786 177.359 176.600 -0.045 0.000 1.645 734 E CA 2.260 58.647 56.400 -0.022 0.000 1.465 734 E CB -1.561 28.140 29.700 0.001 0.000 1.382 734 E HN 0.694 nan 8.360 nan 0.000 0.405 735 G N 0.562 109.338 108.800 -0.039 0.000 4.943 735 G HA2 0.376 4.336 3.960 0.001 0.000 0.315 735 G HA3 0.376 4.336 3.960 0.001 0.000 0.315 735 G C 0.019 174.892 174.900 -0.046 0.000 1.437 735 G CA -0.222 44.852 45.100 -0.042 0.000 1.027 735 G HN 0.205 nan 8.290 nan 0.000 0.567 736 E N 0.385 120.540 120.200 -0.076 0.000 2.476 736 E HA 0.154 4.505 4.350 0.001 0.000 0.199 736 E C 1.003 177.561 176.600 -0.070 0.000 1.021 736 E CA -0.211 56.151 56.400 -0.062 0.000 0.907 736 E CB 0.165 29.828 29.700 -0.062 0.000 0.974 736 E HN 0.403 nan 8.360 nan 0.000 0.489 737 K N -0.071 120.277 120.400 -0.086 0.000 3.281 737 K HA -0.149 4.171 4.320 0.001 0.000 0.295 737 K C -0.706 175.835 176.600 -0.097 0.000 1.233 737 K CA 0.633 56.875 56.287 -0.074 0.000 0.866 737 K CB -1.542 30.932 32.500 -0.044 0.000 1.265 737 K HN 0.167 nan 8.250 nan 0.000 0.482 738 V N -2.723 117.093 119.914 -0.163 0.000 2.914 738 V HA 0.710 4.831 4.120 0.001 0.000 0.314 738 V C -0.557 175.381 176.094 -0.261 0.000 1.084 738 V CA -0.994 61.181 62.300 -0.208 0.000 0.963 738 V CB 2.180 33.829 31.823 -0.290 0.000 1.025 738 V HN 0.120 nan 8.190 nan 0.000 0.432 739 K N 3.425 123.701 120.400 -0.206 0.000 2.507 739 K HA 0.702 5.023 4.320 0.001 0.000 0.252 739 K C -1.594 174.926 176.600 -0.134 0.000 0.943 739 K CA -0.465 55.722 56.287 -0.167 0.000 0.808 739 K CB 2.521 34.971 32.500 -0.084 0.000 1.142 739 K HN 0.688 nan 8.250 nan 0.000 0.426 740 I N 4.271 124.778 120.570 -0.104 0.000 2.355 740 I HA 0.260 4.430 4.170 0.001 0.000 0.288 740 I C -2.360 173.792 176.117 0.058 0.000 0.999 740 I CA -2.539 58.748 61.300 -0.022 0.000 1.163 740 I CB 1.661 39.661 38.000 0.002 0.000 1.316 740 I HN 0.258 nan 8.210 nan 0.000 0.454 741 P HA 0.103 nan 4.420 nan 0.000 0.271 741 P C -0.776 176.544 177.300 0.033 0.000 1.226 741 P CA -0.046 63.073 63.100 0.031 0.000 0.765 741 P CB 0.629 32.335 31.700 0.010 0.000 0.835 742 V N 0.313 120.243 119.914 0.027 0.000 3.102 742 V HA 0.951 5.072 4.120 0.001 0.000 0.312 742 V C -0.870 175.207 176.094 -0.028 0.000 1.135 742 V CA -1.663 60.629 62.300 -0.014 0.000 1.022 742 V CB 1.960 33.749 31.823 -0.056 0.000 1.056 742 V HN 0.479 nan 8.190 nan 0.000 0.436 743 A N 2.637 125.422 122.820 -0.059 0.000 2.304 743 A HA 0.883 5.203 4.320 0.001 0.000 0.314 743 A C -0.681 176.856 177.584 -0.078 0.000 1.187 743 A CA -0.558 51.453 52.037 -0.043 0.000 0.810 743 A CB 0.506 19.476 19.000 -0.050 0.000 1.183 743 A HN 0.880 nan 8.150 nan 0.000 0.487 744 I N 2.640 123.196 120.570 -0.024 0.000 2.328 744 I HA 0.300 4.470 4.170 0.001 0.000 0.287 744 I C 0.311 176.487 176.117 0.097 0.000 1.012 744 I CA -0.229 61.047 61.300 -0.040 0.000 1.195 744 I CB 1.426 39.402 38.000 -0.041 0.000 1.350 744 I HN 0.616 nan 8.210 nan 0.000 0.464 745 K N 7.859 128.273 120.400 0.023 0.000 2.240 745 K HA 0.386 4.707 4.320 0.001 0.000 0.271 745 K C -0.564 176.100 176.600 0.106 0.000 1.018 745 K CA -0.443 55.878 56.287 0.057 0.000 0.874 745 K CB 1.176 33.643 32.500 -0.055 0.000 1.098 745 K HN 0.744 nan 8.250 nan 0.000 0.458 746 E N 4.769 125.091 120.200 0.203 0.000 2.227 746 E HA 0.143 4.494 4.350 0.001 0.000 0.268 746 E C 0.726 177.428 176.600 0.171 0.000 0.907 746 E CA -0.796 55.711 56.400 0.179 0.000 0.786 746 E CB 1.300 31.130 29.700 0.217 0.000 1.191 746 E HN 0.550 nan 8.360 nan 0.000 0.411 747 L N 1.375 122.669 121.223 0.119 0.000 2.151 747 L HA -0.346 3.994 4.340 0.001 0.000 0.219 747 L C 2.190 179.124 176.870 0.105 0.000 1.083 747 L CA 2.569 57.469 54.840 0.100 0.000 0.782 747 L CB -0.762 41.338 42.059 0.068 0.000 0.891 747 L HN 1.031 nan 8.230 nan 0.000 0.439 748 R N -3.558 116.998 120.500 0.093 0.000 1.716 748 R HA -0.121 4.219 4.340 0.001 0.000 0.340 748 R C 0.347 176.664 176.300 0.029 0.000 0.188 748 R CA 0.912 57.036 56.100 0.040 0.000 1.445 748 R CB -0.456 29.857 30.300 0.021 0.000 1.765 748 R HN 0.236 nan 8.270 nan 0.000 0.182 749 E N -0.933 119.293 120.200 0.044 0.000 2.492 749 E HA -0.124 4.226 4.350 0.001 0.000 0.253 749 E C -0.410 176.204 176.600 0.024 0.000 1.262 749 E CA 1.049 57.468 56.400 0.033 0.000 1.322 749 E CB -2.002 27.712 29.700 0.024 0.000 1.979 749 E HN 1.018 nan 8.360 nan 0.000 0.605 750 A N 1.958 124.787 122.820 0.015 0.000 2.336 750 A HA -0.052 4.268 4.320 0.001 0.000 0.311 750 A C 0.335 177.928 177.584 0.014 0.000 0.919 750 A CA 1.952 53.996 52.037 0.011 0.000 1.275 750 A CB -0.870 18.133 19.000 0.005 0.000 0.717 750 A HN 0.282 nan 8.150 nan 0.000 0.359 751 T N 3.580 118.143 114.554 0.016 0.000 2.794 751 T HA 0.407 4.758 4.350 0.001 0.000 0.304 751 T C 0.625 175.333 174.700 0.014 0.000 0.973 751 T CA 0.400 62.511 62.100 0.018 0.000 0.972 751 T CB 0.098 68.977 68.868 0.019 0.000 0.952 751 T HN 0.945 nan 8.240 nan 0.000 0.509 752 S N 3.986 119.694 115.700 0.014 0.000 2.452 752 S HA 0.313 4.783 4.470 0.001 0.000 0.284 752 S C -1.869 172.738 174.600 0.012 0.000 1.171 752 S CA -1.493 56.714 58.200 0.011 0.000 1.064 752 S CB 1.343 64.550 63.200 0.010 0.000 0.967 752 S HN 0.221 nan 8.310 nan 0.000 0.484 753 P HA -0.222 nan 4.420 nan 0.000 0.219 753 P C 1.327 178.630 177.300 0.006 0.000 1.147 753 P CA 1.234 64.338 63.100 0.007 0.000 0.821 753 P CB 0.104 31.806 31.700 0.004 0.000 0.771 754 K N 0.078 120.482 120.400 0.008 0.000 2.001 754 K HA -0.081 4.239 4.320 0.001 0.000 0.208 754 K C 1.908 178.515 176.600 0.012 0.000 1.048 754 K CA 1.808 58.100 56.287 0.008 0.000 0.932 754 K CB -1.247 31.259 32.500 0.009 0.000 0.715 754 K HN -0.016 nan 8.250 nan 0.000 0.437 755 A N 1.350 124.181 122.820 0.017 0.000 1.841 755 A HA -0.233 4.087 4.320 0.001 0.000 0.216 755 A C 1.954 179.552 177.584 0.023 0.000 1.199 755 A CA 2.125 54.178 52.037 0.025 0.000 0.621 755 A CB -1.156 17.864 19.000 0.033 0.000 0.835 755 A HN 0.592 nan 8.150 nan 0.000 0.445 756 N N 0.080 118.792 118.700 0.021 0.000 2.091 756 N HA -0.281 4.460 4.740 0.001 0.000 0.193 756 N C 1.722 177.238 175.510 0.010 0.000 1.021 756 N CA 1.847 54.907 53.050 0.017 0.000 0.862 756 N CB -0.276 38.221 38.487 0.015 0.000 1.018 756 N HN 0.667 nan 8.380 nan 0.000 0.429 757 K N 1.757 122.160 120.400 0.005 0.000 2.360 757 K HA -0.114 4.207 4.320 0.001 0.000 0.201 757 K C 1.392 177.989 176.600 -0.005 0.000 1.046 757 K CA 1.308 57.593 56.287 -0.004 0.000 0.940 757 K CB 0.149 32.645 32.500 -0.007 0.000 0.748 757 K HN 0.318 nan 8.250 nan 0.000 0.465 758 E N -0.071 120.131 120.200 0.003 0.000 2.206 758 E HA 0.069 4.419 4.350 0.001 0.000 0.195 758 E C 1.862 178.466 176.600 0.007 0.000 0.935 758 E CA 0.520 56.921 56.400 0.002 0.000 0.875 758 E CB -0.100 29.604 29.700 0.006 0.000 0.841 758 E HN 0.318 nan 8.360 nan 0.000 0.477 759 I N 1.419 121.996 120.570 0.012 0.000 2.493 759 I HA -0.215 3.955 4.170 0.001 0.000 0.254 759 I C 1.874 177.998 176.117 0.012 0.000 1.160 759 I CA 0.894 62.200 61.300 0.011 0.000 1.445 759 I CB 0.179 38.189 38.000 0.017 0.000 1.086 759 I HN 0.126 nan 8.210 nan 0.000 0.433 760 L N 0.224 121.456 121.223 0.015 0.000 2.131 760 L HA -0.162 4.178 4.340 0.001 0.000 0.206 760 L C 2.118 179.016 176.870 0.046 0.000 1.087 760 L CA 0.962 55.816 54.840 0.023 0.000 0.767 760 L CB -0.639 41.428 42.059 0.013 0.000 0.917 760 L HN 0.214 nan 8.230 nan 0.000 0.441 761 D N 0.025 120.440 120.400 0.026 0.000 2.117 761 D HA -0.215 4.425 4.640 0.001 0.000 0.197 761 D C 2.005 178.359 176.300 0.089 0.000 0.987 761 D CA 1.131 55.156 54.000 0.040 0.000 0.829 761 D CB 0.046 40.840 40.800 -0.010 0.000 0.961 761 D HN 0.325 nan 8.370 nan 0.000 0.460 762 E N 0.305 120.535 120.200 0.050 0.000 2.077 762 E HA -0.158 4.192 4.350 0.001 0.000 0.193 762 E C 2.044 178.658 176.600 0.023 0.000 0.989 762 E CA 0.916 57.347 56.400 0.051 0.000 0.800 762 E CB 0.025 29.747 29.700 0.037 0.000 0.746 762 E HN 0.160 nan 8.360 nan 0.000 0.452 763 A N 0.420 123.251 122.820 0.019 0.000 1.933 763 A HA -0.229 4.092 4.320 0.001 0.000 0.218 763 A C 1.989 179.559 177.584 -0.024 0.000 1.175 763 A CA 1.543 53.571 52.037 -0.015 0.000 0.628 763 A CB -0.881 18.116 19.000 -0.006 0.000 0.814 763 A HN 0.528 nan 8.150 nan 0.000 0.444 764 Y N 0.529 120.784 120.300 -0.074 0.000 2.097 764 Y HA -0.225 4.325 4.550 0.001 0.000 0.282 764 Y C 2.325 178.156 175.900 -0.115 0.000 1.152 764 Y CA 2.278 60.330 58.100 -0.079 0.000 1.136 764 Y CB -0.331 38.090 38.460 -0.064 0.000 0.975 764 Y HN 0.071 nan 8.280 nan 0.000 0.498 765 V N 0.580 120.433 119.914 -0.102 0.000 2.307 765 V HA -0.348 3.772 4.120 0.001 0.000 0.245 765 V C 2.452 178.270 176.094 -0.461 0.000 1.045 765 V CA 2.308 64.436 62.300 -0.287 0.000 1.024 765 V CB -0.609 31.108 31.823 -0.177 0.000 0.651 765 V HN 0.537 nan 8.190 nan 0.000 0.449 766 M N -0.418 118.950 119.600 -0.386 0.000 2.374 766 M HA -0.090 4.390 4.480 0.001 0.000 0.264 766 M C 1.966 178.096 176.300 -0.283 0.000 1.067 766 M CA 1.619 56.684 55.300 -0.392 0.000 1.103 766 M CB -0.186 32.301 32.600 -0.189 0.000 1.402 766 M HN 0.390 nan 8.290 nan 0.000 0.444 767 A N -1.150 121.513 122.820 -0.261 0.000 2.072 767 A HA -0.009 4.311 4.320 0.001 0.000 0.216 767 A C 1.799 179.242 177.584 -0.234 0.000 1.156 767 A CA 1.260 53.169 52.037 -0.214 0.000 0.701 767 A CB -0.265 18.622 19.000 -0.188 0.000 0.816 767 A HN 0.482 nan 8.150 nan 0.000 0.458 768 S N -0.232 115.274 115.700 -0.322 0.000 2.597 768 S HA 0.345 4.815 4.470 0.001 0.000 0.224 768 S C 0.227 174.732 174.600 -0.159 0.000 0.955 768 S CA 0.224 58.260 58.200 -0.274 0.000 0.933 768 S CB -0.548 62.408 63.200 -0.407 0.000 0.788 768 S HN 0.630 nan 8.310 nan 0.000 0.488 769 V N -0.796 119.028 119.914 -0.150 0.000 2.680 769 V HA 0.811 4.932 4.120 0.001 0.000 0.309 769 V C -1.413 174.641 176.094 -0.066 0.000 1.052 769 V CA -0.945 61.352 62.300 -0.006 0.000 0.908 769 V CB 2.036 33.825 31.823 -0.058 0.000 1.001 769 V HN 0.036 nan 8.190 nan 0.000 0.431 770 D N 3.068 123.420 120.400 -0.080 0.000 2.323 770 D HA 0.403 5.043 4.640 0.001 0.000 0.242 770 D C -1.292 174.722 176.300 -0.476 0.000 1.347 770 D CA 0.003 53.888 54.000 -0.192 0.000 0.988 770 D CB 0.926 41.679 40.800 -0.077 0.000 1.314 770 D HN 0.853 nan 8.370 nan 0.000 0.564 771 N N 3.603 121.996 118.700 -0.511 0.000 2.446 771 N HA 0.235 4.975 4.740 0.001 0.000 0.272 771 N C -2.383 172.923 175.510 -0.340 0.000 1.127 771 N CA -1.420 51.272 53.050 -0.597 0.000 0.896 771 N CB 2.548 40.379 38.487 -1.094 0.000 1.658 771 N HN -0.032 nan 8.380 nan 0.000 0.483 772 P HA -0.023 nan 4.420 nan 0.000 0.226 772 P C 0.022 177.075 177.300 -0.412 0.000 1.146 772 P CA 1.215 64.098 63.100 -0.362 0.000 0.773 772 P CB 0.043 31.441 31.700 -0.505 0.000 0.772 773 H N -2.294 116.773 119.070 -0.006 0.000 2.512 773 H HA 0.356 4.913 4.556 0.001 0.000 0.276 773 H C -0.159 175.172 175.328 0.005 0.000 1.126 773 H CA -0.107 55.963 56.048 0.037 0.000 1.060 773 H CB 0.650 30.425 29.762 0.023 0.000 1.646 773 H HN -0.049 nan 8.280 nan 0.000 0.571 774 V N 0.930 120.865 119.914 0.035 0.000 2.789 774 V HA 0.141 4.261 4.120 0.001 0.000 0.311 774 V C 0.390 176.516 176.094 0.053 0.000 1.073 774 V CA -0.815 61.542 62.300 0.095 0.000 0.921 774 V CB 2.669 34.538 31.823 0.077 0.000 1.009 774 V HN 0.314 nan 8.190 nan 0.000 0.426 775 C N 4.020 123.399 119.300 0.132 0.000 2.648 775 C HA 0.300 4.761 4.460 0.001 0.000 0.419 775 C C 0.946 175.948 174.990 0.020 0.000 1.352 775 C CA -0.332 58.722 59.018 0.060 0.000 1.816 775 C CB -0.512 27.280 27.740 0.086 0.000 2.598 775 C HN 0.945 nan 8.230 nan 0.000 0.598 776 R N 3.674 124.156 120.500 -0.030 0.000 2.248 776 R HA 0.479 4.820 4.340 0.001 0.000 0.328 776 R C -0.696 175.574 176.300 -0.050 0.000 1.067 776 R CA -0.186 55.886 56.100 -0.046 0.000 0.924 776 R CB 0.224 30.499 30.300 -0.042 0.000 1.013 776 R HN 0.672 nan 8.270 nan 0.000 0.454 777 L N 5.716 126.896 121.223 -0.071 0.000 2.278 777 L HA 0.256 4.596 4.340 0.001 0.000 0.287 777 L C 0.009 176.813 176.870 -0.111 0.000 1.072 777 L CA -0.033 54.750 54.840 -0.095 0.000 0.819 777 L CB 0.863 42.857 42.059 -0.108 0.000 1.176 777 L HN 0.935 nan 8.230 nan 0.000 0.435 778 L N 5.064 126.193 121.223 -0.157 0.000 2.072 778 L HA 0.369 4.710 4.340 0.001 0.000 0.205 778 L C 1.221 177.914 176.870 -0.295 0.000 1.079 778 L CA 0.925 55.630 54.840 -0.225 0.000 0.752 778 L CB -0.700 41.141 42.059 -0.364 0.000 0.906 778 L HN 0.891 nan 8.230 nan 0.000 0.436 779 G N -0.696 107.921 108.800 -0.306 0.000 2.322 779 G HA2 0.391 4.351 3.960 0.001 0.000 0.295 779 G HA3 0.391 4.351 3.960 0.001 0.000 0.295 779 G C -1.703 173.062 174.900 -0.224 0.000 1.369 779 G CA -0.600 44.349 45.100 -0.251 0.000 0.821 779 G HN 0.041 nan 8.290 nan 0.000 0.536 780 I N -2.369 118.115 120.570 -0.144 0.000 2.648 780 I HA 0.798 4.968 4.170 0.001 0.000 0.304 780 I C -0.367 175.716 176.117 -0.057 0.000 1.009 780 I CA -1.131 60.108 61.300 -0.102 0.000 1.114 780 I CB 2.058 40.027 38.000 -0.052 0.000 1.293 780 I HN 0.629 nan 8.210 nan 0.000 0.449 781 C N 6.226 125.518 119.300 -0.013 0.000 2.319 781 C HA 0.498 4.958 4.460 0.001 0.000 0.323 781 C C 0.502 175.529 174.990 0.062 0.000 1.277 781 C CA -0.603 58.465 59.018 0.082 0.000 1.517 781 C CB 0.360 28.257 27.740 0.260 0.000 2.206 781 C HN 0.848 nan 8.230 nan 0.000 0.486 782 L N 6.842 128.095 121.223 0.050 0.000 2.796 782 L HA 0.187 4.528 4.340 0.001 0.000 0.235 782 L C 1.233 178.123 176.870 0.033 0.000 1.344 782 L CA 0.028 54.889 54.840 0.034 0.000 1.245 782 L CB -0.763 41.311 42.059 0.025 0.000 1.556 782 L HN 0.892 nan 8.230 nan 0.000 0.423 783 T N -4.498 110.081 114.554 0.042 0.000 2.810 783 T HA 0.190 4.540 4.350 0.001 0.000 0.277 783 T C 1.511 176.227 174.700 0.027 0.000 0.973 783 T CA -0.386 61.732 62.100 0.031 0.000 0.949 783 T CB 1.254 70.144 68.868 0.036 0.000 1.075 783 T HN 0.276 nan 8.240 nan 0.000 0.537 784 S N 0.135 115.848 115.700 0.021 0.000 2.378 784 S HA -0.122 4.348 4.470 0.001 0.000 0.229 784 S C 1.302 175.917 174.600 0.026 0.000 1.052 784 S CA 1.753 59.965 58.200 0.020 0.000 1.084 784 S CB -0.849 62.361 63.200 0.017 0.000 0.950 784 S HN 0.935 nan 8.310 nan 0.000 0.440 785 T N 3.305 117.880 114.554 0.034 0.000 2.728 785 T HA 0.394 4.744 4.350 0.001 0.000 0.296 785 T C -0.280 174.449 174.700 0.050 0.000 0.940 785 T CA -0.448 61.679 62.100 0.045 0.000 1.013 785 T CB 0.247 69.149 68.868 0.056 0.000 0.912 785 T HN 0.024 nan 8.240 nan 0.000 0.484 786 V N 7.478 127.418 119.914 0.044 0.000 2.585 786 V HA 0.159 4.279 4.120 0.001 0.000 0.296 786 V C 0.495 176.615 176.094 0.043 0.000 1.035 786 V CA 0.128 62.451 62.300 0.038 0.000 1.084 786 V CB 0.749 32.588 31.823 0.026 0.000 0.953 786 V HN 0.813 nan 8.190 nan 0.000 0.483 787 Q N 4.353 124.174 119.800 0.035 0.000 2.316 787 Q HA 0.539 4.880 4.340 0.001 0.000 0.264 787 Q C -1.002 174.966 176.000 -0.053 0.000 0.987 787 Q CA -0.988 54.822 55.803 0.012 0.000 0.852 787 Q CB 2.487 31.241 28.738 0.026 0.000 1.287 787 Q HN 0.524 nan 8.270 nan 0.000 0.448 788 L N 3.331 124.516 121.223 -0.063 0.000 2.313 788 L HA 0.306 4.647 4.340 0.001 0.000 0.282 788 L C -1.103 175.662 176.870 -0.176 0.000 1.092 788 L CA 0.034 54.811 54.840 -0.105 0.000 0.831 788 L CB 0.558 42.572 42.059 -0.074 0.000 1.159 788 L HN 0.536 nan 8.230 nan 0.000 0.442 789 I N 4.143 124.560 120.570 -0.256 0.000 2.362 789 I HA 0.535 4.705 4.170 0.001 0.000 0.289 789 I C 0.255 176.217 176.117 -0.258 0.000 0.994 789 I CA -0.008 61.088 61.300 -0.340 0.000 1.158 789 I CB 1.776 39.414 38.000 -0.603 0.000 1.315 789 I HN 0.686 nan 8.210 nan 0.000 0.451 790 T N 1.353 115.793 114.554 -0.189 0.000 2.864 790 T HA 0.440 4.790 4.350 0.001 0.000 0.289 790 T C -0.502 174.143 174.700 -0.092 0.000 1.082 790 T CA -0.990 61.035 62.100 -0.126 0.000 1.009 790 T CB 1.268 70.083 68.868 -0.088 0.000 1.234 790 T HN 0.540 nan 8.240 nan 0.000 0.526 791 Q N 0.625 120.391 119.800 -0.057 0.000 2.274 791 Q HA 0.211 4.552 4.340 0.001 0.000 0.280 791 Q C -0.590 175.385 176.000 -0.042 0.000 1.047 791 Q CA -0.583 55.199 55.803 -0.034 0.000 0.907 791 Q CB 0.294 29.012 28.738 -0.035 0.000 1.171 791 Q HN 0.617 nan 8.270 nan 0.000 0.381 792 L N 5.464 126.669 121.223 -0.029 0.000 2.562 792 L HA 0.026 4.367 4.340 0.001 0.000 0.271 792 L C -0.596 176.251 176.870 -0.037 0.000 1.167 792 L CA 0.846 55.667 54.840 -0.032 0.000 0.917 792 L CB 0.463 42.510 42.059 -0.020 0.000 1.187 792 L HN 0.707 nan 8.230 nan 0.000 0.482 793 M N 8.332 127.907 119.600 -0.042 0.000 2.495 793 M HA 0.275 4.755 4.480 0.001 0.000 0.346 793 M C -1.600 174.689 176.300 -0.019 0.000 1.251 793 M CA -2.320 52.960 55.300 -0.033 0.000 1.249 793 M CB 0.282 32.852 32.600 -0.051 0.000 1.229 793 M HN 0.332 nan 8.290 nan 0.000 0.450 794 P HA -0.092 nan 4.420 nan 0.000 0.218 794 P C 0.839 177.996 177.300 -0.239 0.000 1.148 794 P CA 1.427 64.421 63.100 -0.177 0.000 0.822 794 P CB -0.019 31.497 31.700 -0.306 0.000 0.784 795 F N -0.793 119.146 119.950 -0.018 0.000 2.731 795 F HA 0.325 4.852 4.527 0.001 0.000 0.304 795 F C 1.820 177.642 175.800 0.036 0.000 1.133 795 F CA 0.525 58.540 58.000 0.025 0.000 1.380 795 F CB -0.810 38.157 39.000 -0.054 0.000 1.079 795 F HN -0.011 nan 8.300 nan 0.000 0.550 796 G N 0.104 108.965 108.800 0.102 0.000 2.645 796 G HA2 -0.323 3.637 3.960 0.001 0.000 0.246 796 G HA3 -0.323 3.637 3.960 0.001 0.000 0.246 796 G C 0.006 174.921 174.900 0.025 0.000 1.322 796 G CA -0.784 44.353 45.100 0.061 0.000 0.898 796 G HN 0.658 nan 8.290 nan 0.000 0.573 797 C N -0.641 118.667 119.300 0.014 0.000 2.520 797 C HA 0.731 5.191 4.460 0.001 0.000 0.376 797 C C 2.103 177.077 174.990 -0.027 0.000 1.268 797 C CA 0.038 59.035 59.018 -0.034 0.000 2.414 797 C CB 0.836 28.555 27.740 -0.035 0.000 2.521 797 C HN 1.358 nan 8.230 nan 0.000 0.618 798 L N 2.153 123.302 121.223 -0.123 0.000 2.056 798 L HA 0.036 4.377 4.340 0.001 0.000 0.207 798 L C 2.117 178.966 176.870 -0.036 0.000 1.078 798 L CA 1.679 56.398 54.840 -0.202 0.000 0.749 798 L CB -1.275 40.562 42.059 -0.369 0.000 0.901 798 L HN 0.912 nan 8.230 nan 0.000 0.433 799 L N -0.123 121.103 121.223 0.005 0.000 1.997 799 L HA -0.282 4.058 4.340 0.001 0.000 0.216 799 L C 2.039 178.981 176.870 0.120 0.000 1.074 799 L CA 2.229 57.116 54.840 0.078 0.000 0.763 799 L CB -1.169 40.943 42.059 0.089 0.000 0.890 799 L HN 0.335 nan 8.230 nan 0.000 0.434 800 D N -1.865 118.606 120.400 0.118 0.000 2.144 800 D HA -0.244 4.397 4.640 0.001 0.000 0.199 800 D C 2.030 178.455 176.300 0.209 0.000 0.984 800 D CA 1.626 55.713 54.000 0.145 0.000 0.834 800 D CB -0.394 40.483 40.800 0.129 0.000 0.955 800 D HN 0.550 nan 8.370 nan 0.000 0.465 801 Y N 1.330 121.680 120.300 0.084 0.000 2.242 801 Y HA -0.185 4.366 4.550 0.001 0.000 0.291 801 Y C 2.165 178.192 175.900 0.212 0.000 1.137 801 Y CA 1.164 59.343 58.100 0.132 0.000 1.181 801 Y CB -0.050 38.391 38.460 -0.032 0.000 0.989 801 Y HN -0.049 nan 8.280 nan 0.000 0.527 802 V N -1.273 118.828 119.914 0.313 0.000 2.379 802 V HA -0.185 3.936 4.120 0.001 0.000 0.245 802 V C 2.261 178.532 176.094 0.294 0.000 1.044 802 V CA 1.749 64.260 62.300 0.352 0.000 1.036 802 V CB -0.857 31.165 31.823 0.332 0.000 0.664 802 V HN 0.252 nan 8.190 nan 0.000 0.453 803 R N 0.649 121.277 120.500 0.214 0.000 2.097 803 R HA -0.208 4.132 4.340 0.001 0.000 0.236 803 R C 2.555 178.905 176.300 0.084 0.000 1.135 803 R CA 2.263 58.452 56.100 0.147 0.000 0.934 803 R CB -0.573 29.800 30.300 0.122 0.000 0.846 803 R HN 0.728 nan 8.270 nan 0.000 0.431 804 E N -0.342 119.907 120.200 0.082 0.000 2.409 804 E HA -0.174 4.176 4.350 0.001 0.000 0.198 804 E C 0.312 176.772 176.600 -0.234 0.000 1.024 804 E CA 1.068 57.440 56.400 -0.046 0.000 0.861 804 E CB 0.212 29.913 29.700 0.001 0.000 0.788 804 E HN 0.490 nan 8.360 nan 0.000 0.521 805 H N -1.623 117.382 119.070 -0.109 0.000 3.230 805 H HA 0.246 4.802 4.556 0.001 0.000 0.259 805 H C 0.950 176.256 175.328 -0.036 0.000 1.195 805 H CA -0.320 55.652 56.048 -0.127 0.000 1.112 805 H CB 0.526 30.097 29.762 -0.318 0.000 1.638 805 H HN -0.034 nan 8.280 nan 0.000 0.624 806 K N 0.787 121.227 120.400 0.066 0.000 2.127 806 K HA -0.280 4.040 4.320 0.001 0.000 0.222 806 K C 0.502 176.950 176.600 -0.254 0.000 1.034 806 K CA 2.319 58.501 56.287 -0.175 0.000 0.955 806 K CB -0.065 32.264 32.500 -0.286 0.000 0.786 806 K HN 0.369 nan 8.250 nan 0.000 0.465 807 D N -0.520 119.782 120.400 -0.164 0.000 2.352 807 D HA -0.027 4.613 4.640 0.001 0.000 0.232 807 D C 0.564 176.820 176.300 -0.073 0.000 1.055 807 D CA 0.628 54.540 54.000 -0.147 0.000 0.891 807 D CB -0.018 40.710 40.800 -0.120 0.000 0.897 807 D HN 0.347 nan 8.370 nan 0.000 0.529 808 N N -0.035 118.659 118.700 -0.010 0.000 2.082 808 N HA 0.129 4.869 4.740 0.001 0.000 0.228 808 N C -0.027 175.497 175.510 0.023 0.000 1.341 808 N CA -0.112 52.946 53.050 0.013 0.000 0.873 808 N CB 1.832 40.353 38.487 0.057 0.000 1.137 808 N HN 0.076 nan 8.380 nan 0.000 0.505 809 I N 1.583 122.222 120.570 0.115 0.000 2.312 809 I HA 0.235 4.406 4.170 0.001 0.000 0.291 809 I C 0.962 177.116 176.117 0.061 0.000 1.031 809 I CA -0.418 60.980 61.300 0.163 0.000 1.293 809 I CB 1.225 39.500 38.000 0.458 0.000 1.403 809 I HN -0.109 nan 8.210 nan 0.000 0.484 810 G N 2.999 111.707 108.800 -0.153 0.000 2.451 810 G HA2 0.283 4.244 3.960 0.001 0.000 0.303 810 G HA3 0.283 4.244 3.960 0.001 0.000 0.303 810 G C 0.963 175.807 174.900 -0.092 0.000 1.166 810 G CA -0.120 44.902 45.100 -0.131 0.000 0.884 810 G HN 0.697 nan 8.290 nan 0.000 0.514 811 S N 0.189 115.867 115.700 -0.038 0.000 2.380 811 S HA -0.310 4.160 4.470 0.001 0.000 0.229 811 S C 2.091 176.666 174.600 -0.042 0.000 1.043 811 S CA 1.948 60.138 58.200 -0.018 0.000 1.038 811 S CB -0.528 62.684 63.200 0.019 0.000 0.872 811 S HN 0.575 nan 8.310 nan 0.000 0.456 812 Q N 0.684 120.458 119.800 -0.043 0.000 2.112 812 Q HA -0.139 4.202 4.340 0.001 0.000 0.206 812 Q C 1.804 177.788 176.000 -0.026 0.000 0.987 812 Q CA 2.114 57.911 55.803 -0.011 0.000 0.858 812 Q CB -0.687 28.061 28.738 0.016 0.000 0.905 812 Q HN 0.855 nan 8.270 nan 0.000 0.420 813 Y N -0.788 119.246 120.300 -0.443 0.000 2.184 813 Y HA -0.160 4.390 4.550 0.001 0.000 0.290 813 Y C 2.031 177.177 175.900 -1.257 0.000 1.129 813 Y CA 0.589 58.131 58.100 -0.929 0.000 1.144 813 Y CB 0.068 37.911 38.460 -1.028 0.000 0.995 813 Y HN 0.088 nan 8.280 nan 0.000 0.513 814 L N -0.216 120.658 121.223 -0.581 0.000 2.012 814 L HA -0.295 4.046 4.340 0.001 0.000 0.210 814 L C 2.183 178.967 176.870 -0.144 0.000 1.073 814 L CA 1.351 56.017 54.840 -0.290 0.000 0.748 814 L CB -0.619 41.369 42.059 -0.119 0.000 0.891 814 L HN 0.304 nan 8.230 nan 0.000 0.431 815 L N -0.748 120.418 121.223 -0.094 0.000 2.109 815 L HA -0.131 4.209 4.340 0.001 0.000 0.207 815 L C 2.324 179.169 176.870 -0.041 0.000 1.086 815 L CA 0.644 55.496 54.840 0.019 0.000 0.760 815 L CB -0.590 41.530 42.059 0.103 0.000 0.910 815 L HN 0.308 nan 8.230 nan 0.000 0.437 816 N N -0.482 118.137 118.700 -0.134 0.000 2.120 816 N HA -0.201 4.539 4.740 0.001 0.000 0.188 816 N C 1.578 177.060 175.510 -0.046 0.000 1.024 816 N CA 1.212 54.185 53.050 -0.129 0.000 0.852 816 N CB -0.321 38.048 38.487 -0.196 0.000 1.003 816 N HN 0.326 nan 8.380 nan 0.000 0.424 817 W N 1.382 122.607 121.300 -0.125 0.000 2.335 817 W HA -0.103 4.558 4.660 0.001 0.000 0.311 817 W C 2.513 178.919 176.519 -0.189 0.000 1.213 817 W CA -0.090 57.163 57.345 -0.155 0.000 1.274 817 W CB -1.529 27.852 29.460 -0.132 0.000 1.148 817 W HN 0.092 nan 8.180 nan 0.000 0.498 818 C N -0.455 118.827 119.300 -0.031 0.000 2.432 818 C HA -0.166 4.295 4.460 0.001 0.000 0.277 818 C C 2.875 177.761 174.990 -0.173 0.000 1.249 818 C CA 1.071 59.903 59.018 -0.310 0.000 1.725 818 C CB -1.351 25.836 27.740 -0.921 0.000 2.028 818 C HN 0.109 nan 8.230 nan 0.000 0.477 819 V N 0.460 120.309 119.914 -0.109 0.000 2.287 819 V HA -0.302 3.819 4.120 0.001 0.000 0.248 819 V C 2.471 178.502 176.094 -0.104 0.000 1.053 819 V CA 2.066 64.347 62.300 -0.032 0.000 1.027 819 V CB -0.876 30.944 31.823 -0.006 0.000 0.646 819 V HN 0.620 nan 8.190 nan 0.000 0.447 820 Q N -0.538 119.157 119.800 -0.176 0.000 2.061 820 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 820 Q C 2.248 178.059 176.000 -0.315 0.000 0.984 820 Q CA 2.056 57.587 55.803 -0.453 0.000 0.846 820 Q CB -0.308 28.199 28.738 -0.386 0.000 0.902 820 Q HN 0.597 nan 8.270 nan 0.000 0.421 821 I N 0.735 121.256 120.570 -0.083 0.000 2.163 821 I HA -0.319 3.851 4.170 0.001 0.000 0.243 821 I C 2.487 178.624 176.117 0.034 0.000 1.085 821 I CA 1.054 62.373 61.300 0.032 0.000 1.347 821 I CB -0.558 37.526 38.000 0.140 0.000 1.044 821 I HN 0.181 nan 8.210 nan 0.000 0.408 822 A N 0.794 123.664 122.820 0.084 0.000 1.917 822 A HA -0.279 4.041 4.320 0.001 0.000 0.219 822 A C 2.328 179.847 177.584 -0.109 0.000 1.182 822 A CA 2.025 54.014 52.037 -0.079 0.000 0.633 822 A CB -0.546 18.430 19.000 -0.040 0.000 0.819 822 A HN 0.383 nan 8.150 nan 0.000 0.448 823 K N -1.101 119.246 120.400 -0.088 0.000 2.025 823 K HA -0.053 4.267 4.320 0.001 0.000 0.207 823 K C 2.228 178.834 176.600 0.010 0.000 1.049 823 K CA 0.949 57.215 56.287 -0.035 0.000 0.933 823 K CB -0.499 31.985 32.500 -0.028 0.000 0.714 823 K HN 0.463 nan 8.250 nan 0.000 0.438 824 G N 1.524 110.328 108.800 0.006 0.000 2.476 824 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 824 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 824 G C 1.461 176.354 174.900 -0.010 0.000 1.164 824 G CA 0.916 46.059 45.100 0.072 0.000 0.768 824 G HN 0.069 nan 8.290 nan 0.000 0.560 825 M N 0.629 120.063 119.600 -0.276 0.000 2.132 825 M HA -0.001 4.479 4.480 0.001 0.000 0.263 825 M C 2.226 178.173 176.300 -0.589 0.000 1.065 825 M CA 1.166 56.071 55.300 -0.659 0.000 1.122 825 M CB -1.458 30.151 32.600 -1.652 0.000 1.365 825 M HN 0.329 nan 8.290 nan 0.000 0.411 826 N N 0.218 118.671 118.700 -0.411 0.000 2.205 826 N HA -0.226 4.514 4.740 0.001 0.000 0.186 826 N C 1.697 177.173 175.510 -0.057 0.000 1.015 826 N CA 1.363 54.340 53.050 -0.122 0.000 0.862 826 N CB -0.302 38.192 38.487 0.011 0.000 0.986 826 N HN 0.391 nan 8.380 nan 0.000 0.429 827 Y N 0.689 120.926 120.300 -0.104 0.000 2.163 827 Y HA -0.066 4.484 4.550 0.001 0.000 0.288 827 Y C 1.877 177.738 175.900 -0.064 0.000 1.136 827 Y CA 1.451 59.517 58.100 -0.057 0.000 1.147 827 Y CB -0.340 38.108 38.460 -0.020 0.000 0.987 827 Y HN 0.060 nan 8.280 nan 0.000 0.509 828 L N 0.515 121.766 121.223 0.047 0.000 2.043 828 L HA -0.282 4.058 4.340 0.001 0.000 0.212 828 L C 2.597 179.377 176.870 -0.151 0.000 1.075 828 L CA 2.119 56.944 54.840 -0.024 0.000 0.752 828 L CB -0.749 41.388 42.059 0.131 0.000 0.891 828 L HN 0.388 nan 8.230 nan 0.000 0.432 829 E N 0.181 120.237 120.200 -0.240 0.000 2.110 829 E HA -0.249 4.101 4.350 0.001 0.000 0.193 829 E C 1.668 178.058 176.600 -0.350 0.000 0.988 829 E CA 1.393 57.482 56.400 -0.518 0.000 0.804 829 E CB 0.115 29.525 29.700 -0.484 0.000 0.745 829 E HN 0.436 nan 8.360 nan 0.000 0.458 830 D N 0.165 120.399 120.400 -0.276 0.000 2.123 830 D HA -0.140 4.501 4.640 0.001 0.000 0.196 830 D C 1.481 177.632 176.300 -0.248 0.000 0.992 830 D CA 0.829 54.684 54.000 -0.241 0.000 0.833 830 D CB -0.084 40.555 40.800 -0.269 0.000 0.954 830 D HN 0.041 nan 8.370 nan 0.000 0.455 831 R N 0.801 121.091 120.500 -0.350 0.000 2.346 831 R HA 0.142 4.483 4.340 0.001 0.000 0.225 831 R C 0.055 176.299 176.300 -0.093 0.000 0.987 831 R CA -0.148 55.787 56.100 -0.275 0.000 1.106 831 R CB -0.207 29.847 30.300 -0.409 0.000 1.090 831 R HN 0.241 nan 8.270 nan 0.000 0.502 832 R N -0.024 120.465 120.500 -0.018 0.000 3.333 832 R HA -0.204 4.136 4.340 0.001 0.000 0.256 832 R C -0.547 175.870 176.300 0.195 0.000 1.010 832 R CA 0.455 56.649 56.100 0.157 0.000 0.680 832 R CB -2.119 28.238 30.300 0.094 0.000 1.102 832 R HN 0.040 nan 8.270 nan 0.000 0.440 833 L N 0.011 121.389 121.223 0.259 0.000 2.362 833 L HA 0.451 4.791 4.340 0.001 0.000 0.275 833 L C -0.418 176.627 176.870 0.293 0.000 0.998 833 L CA -0.745 54.210 54.840 0.192 0.000 0.820 833 L CB 2.291 44.407 42.059 0.095 0.000 1.270 833 L HN -0.028 nan 8.230 nan 0.000 0.415 834 V N 5.070 125.072 119.914 0.147 0.000 2.328 834 V HA 0.200 4.321 4.120 0.001 0.000 0.278 834 V C 1.037 177.225 176.094 0.157 0.000 1.021 834 V CA -0.460 61.936 62.300 0.160 0.000 0.838 834 V CB 0.773 32.608 31.823 0.020 0.000 0.999 834 V HN 0.865 nan 8.190 nan 0.000 0.447 835 H N 5.619 124.783 119.070 0.157 0.000 2.357 835 H HA -0.074 4.482 4.556 0.001 0.000 0.301 835 H C 1.600 176.953 175.328 0.041 0.000 1.082 835 H CA 1.940 58.055 56.048 0.112 0.000 1.342 835 H CB 0.352 30.168 29.762 0.090 0.000 1.389 835 H HN 0.727 nan 8.280 nan 0.000 0.511 836 R N -0.560 120.109 120.500 0.280 0.000 4.024 836 R HA -0.210 4.131 4.340 0.001 0.000 0.391 836 R C -0.314 176.135 176.300 0.247 0.000 1.157 836 R CA 1.288 57.521 56.100 0.221 0.000 1.215 836 R CB -1.416 28.827 30.300 -0.094 0.000 1.738 836 R HN 0.306 nan 8.270 nan 0.000 0.566 837 D N -0.072 120.595 120.400 0.445 0.000 2.940 837 D HA 0.140 4.781 4.640 0.001 0.000 0.366 837 D C -1.096 175.271 176.300 0.112 0.000 1.446 837 D CA -0.484 53.662 54.000 0.244 0.000 0.780 837 D CB 0.360 41.214 40.800 0.091 0.000 1.206 837 D HN 0.027 nan 8.370 nan 0.000 0.454 838 L N 1.609 122.829 121.223 -0.005 0.000 2.410 838 L HA 0.674 5.015 4.340 0.001 0.000 0.273 838 L C -0.463 176.399 176.870 -0.014 0.000 1.144 838 L CA 0.201 54.930 54.840 -0.185 0.000 0.863 838 L CB 0.440 42.479 42.059 -0.033 0.000 1.140 838 L HN 0.215 nan 8.230 nan 0.000 0.463 839 A N 3.846 126.618 122.820 -0.081 0.000 2.586 839 A HA 0.666 4.986 4.320 0.001 0.000 0.291 839 A C 0.441 178.037 177.584 0.021 0.000 1.062 839 A CA -0.160 51.877 52.037 0.000 0.000 0.666 839 A CB 0.222 18.877 19.000 -0.575 0.000 1.281 839 A HN 1.093 nan 8.150 nan 0.000 0.421 840 A N 0.503 123.416 122.820 0.155 0.000 2.076 840 A HA -0.139 4.181 4.320 0.001 0.000 0.220 840 A C 1.947 179.526 177.584 -0.008 0.000 1.160 840 A CA 2.031 54.106 52.037 0.063 0.000 0.653 840 A CB -0.603 18.472 19.000 0.124 0.000 0.801 840 A HN 1.071 nan 8.150 nan 0.000 0.455 841 R N -0.858 119.627 120.500 -0.025 0.000 2.148 841 R HA -0.016 4.324 4.340 0.001 0.000 0.227 841 R C 0.053 176.294 176.300 -0.099 0.000 1.103 841 R CA 1.465 57.529 56.100 -0.060 0.000 0.983 841 R CB -0.403 29.845 30.300 -0.087 0.000 0.874 841 R HN 0.300 nan 8.270 nan 0.000 0.451 842 N N 0.996 119.619 118.700 -0.128 0.000 2.376 842 N HA 0.156 4.896 4.740 0.001 0.000 0.249 842 N C -1.277 174.144 175.510 -0.149 0.000 1.140 842 N CA 0.026 52.991 53.050 -0.142 0.000 0.870 842 N CB 1.399 39.796 38.487 -0.150 0.000 1.124 842 N HN -0.023 nan 8.380 nan 0.000 0.505 843 V N 1.577 121.410 119.914 -0.135 0.000 2.483 843 V HA 0.440 4.561 4.120 0.001 0.000 0.297 843 V C 0.039 176.039 176.094 -0.157 0.000 1.027 843 V CA -0.732 61.479 62.300 -0.147 0.000 0.855 843 V CB 2.171 33.896 31.823 -0.164 0.000 0.995 843 V HN 0.028 nan 8.190 nan 0.000 0.424 844 L N 4.443 125.581 121.223 -0.141 0.000 2.358 844 L HA 0.697 5.037 4.340 0.001 0.000 0.268 844 L C -0.559 176.204 176.870 -0.179 0.000 1.032 844 L CA -1.065 53.693 54.840 -0.138 0.000 0.805 844 L CB 2.024 44.024 42.059 -0.098 0.000 1.253 844 L HN 0.303 nan 8.230 nan 0.000 0.452 845 V N 1.272 121.084 119.914 -0.171 0.000 2.334 845 V HA 0.139 4.260 4.120 0.001 0.000 0.281 845 V C 0.580 176.640 176.094 -0.057 0.000 1.016 845 V CA -0.526 61.639 62.300 -0.224 0.000 0.832 845 V CB 1.151 32.733 31.823 -0.402 0.000 0.999 845 V HN 0.845 nan 8.190 nan 0.000 0.439 846 K N 4.093 124.435 120.400 -0.096 0.000 2.128 846 K HA 0.109 4.429 4.320 0.001 0.000 0.202 846 K C 0.755 177.433 176.600 0.129 0.000 1.050 846 K CA 1.237 57.508 56.287 -0.027 0.000 0.966 846 K CB 0.323 32.697 32.500 -0.209 0.000 0.759 846 K HN 0.723 nan 8.250 nan 0.000 0.454 847 T N -4.091 110.454 114.554 -0.014 0.000 2.864 847 T HA 0.410 4.761 4.350 0.001 0.000 0.299 847 T C -2.442 172.011 174.700 -0.411 0.000 1.166 847 T CA -2.034 59.958 62.100 -0.180 0.000 1.007 847 T CB 1.670 70.522 68.868 -0.026 0.000 1.219 847 T HN -0.233 nan 8.240 nan 0.000 0.506 848 P HA -0.113 nan 4.420 nan 0.000 0.219 848 P C 1.365 178.502 177.300 -0.272 0.000 1.146 848 P CA 1.043 63.878 63.100 -0.443 0.000 0.808 848 P CB 0.066 31.668 31.700 -0.162 0.000 0.779 849 Q N -1.438 118.198 119.800 -0.274 0.000 2.319 849 Q HA -0.015 4.325 4.340 0.001 0.000 0.202 849 Q C -0.063 175.942 176.000 0.009 0.000 0.896 849 Q CA 0.518 56.174 55.803 -0.245 0.000 0.942 849 Q CB -0.514 28.077 28.738 -0.245 0.000 1.083 849 Q HN 0.414 nan 8.270 nan 0.000 0.510 850 H N 0.449 119.478 119.070 -0.069 0.000 3.078 850 H HA 0.465 5.021 4.556 0.001 0.000 0.319 850 H C -0.997 174.305 175.328 -0.043 0.000 0.995 850 H CA -0.843 55.203 56.048 -0.004 0.000 1.417 850 H CB 1.490 31.249 29.762 -0.005 0.000 1.598 850 H HN 0.088 nan 8.280 nan 0.000 0.515 851 V N 2.158 122.232 119.914 0.266 0.000 2.850 851 V HA 0.647 4.767 4.120 0.001 0.000 0.315 851 V C -0.687 175.496 176.094 0.147 0.000 1.064 851 V CA -0.789 61.520 62.300 0.015 0.000 0.979 851 V CB 1.985 33.664 31.823 -0.241 0.000 1.039 851 V HN 0.689 nan 8.190 nan 0.000 0.452 852 K N 3.121 123.520 120.400 -0.001 0.000 2.464 852 K HA 0.616 4.937 4.320 0.001 0.000 0.253 852 K C -1.222 175.371 176.600 -0.012 0.000 0.933 852 K CA -0.715 55.594 56.287 0.036 0.000 0.801 852 K CB 2.705 35.183 32.500 -0.036 0.000 1.271 852 K HN 0.691 nan 8.250 nan 0.000 0.430 853 I N 1.407 121.990 120.570 0.023 0.000 2.634 853 I HA 0.073 4.243 4.170 0.001 0.000 0.284 853 I C 0.807 176.899 176.117 -0.042 0.000 1.124 853 I CA 0.673 61.953 61.300 -0.035 0.000 1.417 853 I CB 1.189 39.184 38.000 -0.009 0.000 1.396 853 I HN 0.642 nan 8.210 nan 0.000 0.571 854 T N 2.896 117.350 114.554 -0.167 0.000 2.618 854 T HA 0.206 4.556 4.350 0.001 0.000 0.286 854 T C -1.188 173.263 174.700 -0.416 0.000 1.027 854 T CA -0.450 61.517 62.100 -0.222 0.000 1.063 854 T CB 1.112 69.916 68.868 -0.107 0.000 1.440 854 T HN 0.794 nan 8.240 nan 0.000 0.505 855 D N 0.517 120.715 120.400 -0.336 0.000 3.908 855 D HA -0.142 4.498 4.640 0.001 0.000 0.237 855 D C -0.852 175.107 176.300 -0.568 0.000 1.091 855 D CA 0.363 54.177 54.000 -0.310 0.000 1.147 855 D CB -0.743 39.941 40.800 -0.192 0.000 0.857 855 D HN 0.455 nan 8.370 nan 0.000 0.410 856 F N 0.346 120.199 119.950 -0.162 0.000 2.730 856 F HA 0.297 4.824 4.527 0.001 0.000 0.295 856 F C 2.072 177.752 175.800 -0.200 0.000 1.143 856 F CA 0.074 57.924 58.000 -0.250 0.000 1.367 856 F CB 0.956 39.857 39.000 -0.165 0.000 0.970 856 F HN 0.310 nan 8.300 nan 0.000 0.514 857 G N -0.108 108.639 108.800 -0.089 0.000 3.332 857 G HA2 0.258 4.219 3.960 0.001 0.000 0.242 857 G HA3 0.258 4.219 3.960 0.001 0.000 0.242 857 G C 0.815 175.655 174.900 -0.100 0.000 1.276 857 G CA 0.405 45.464 45.100 -0.068 0.000 0.988 857 G HN 0.514 nan 8.290 nan 0.000 0.517 858 L N -1.382 119.752 121.223 -0.149 0.000 3.857 858 L HA 0.320 4.661 4.340 0.001 0.000 0.369 858 L C 1.440 178.177 176.870 -0.222 0.000 1.105 858 L CA -0.270 54.465 54.840 -0.175 0.000 1.360 858 L CB 0.214 42.177 42.059 -0.160 0.000 1.813 858 L HN 0.122 nan 8.230 nan 0.000 0.630 859 A N 1.583 124.286 122.820 -0.194 0.000 2.565 859 A HA 0.286 4.607 4.320 0.001 0.000 0.237 859 A C -0.148 177.332 177.584 -0.174 0.000 1.053 859 A CA 0.797 52.755 52.037 -0.132 0.000 0.755 859 A CB 0.040 19.086 19.000 0.078 0.000 0.980 859 A HN 0.050 nan 8.150 nan 0.000 0.506 860 K N 2.103 122.357 120.400 -0.243 0.000 2.397 860 K HA 0.423 4.744 4.320 0.001 0.000 0.253 860 K C -1.233 175.258 176.600 -0.181 0.000 0.932 860 K CA -0.480 55.599 56.287 -0.347 0.000 0.795 860 K CB 2.072 34.044 32.500 -0.880 0.000 1.159 860 K HN 0.652 nan 8.250 nan 0.000 0.424 861 L N 3.590 124.759 121.223 -0.090 0.000 2.305 861 L HA 0.332 4.672 4.340 0.001 0.000 0.281 861 L C -0.316 176.549 176.870 -0.007 0.000 1.085 861 L CA -0.575 54.260 54.840 -0.009 0.000 0.813 861 L CB 0.515 42.611 42.059 0.062 0.000 1.157 861 L HN 0.445 nan 8.230 nan 0.000 0.436 862 L N 5.730 126.960 121.223 0.012 0.000 2.385 862 L HA 0.235 4.575 4.340 0.001 0.000 0.281 862 L C 1.232 178.129 176.870 0.044 0.000 1.106 862 L CA -0.255 54.602 54.840 0.028 0.000 0.856 862 L CB 0.340 42.407 42.059 0.014 0.000 1.186 862 L HN 0.767 nan 8.230 nan 0.000 0.453 863 G N 2.697 111.529 108.800 0.054 0.000 2.518 863 G HA2 0.210 4.170 3.960 0.001 0.000 0.284 863 G HA3 0.210 4.170 3.960 0.001 0.000 0.284 863 G C 0.305 175.232 174.900 0.045 0.000 1.362 863 G CA -0.138 44.991 45.100 0.049 0.000 1.065 863 G HN 0.830 nan 8.290 nan 0.000 0.561 864 A N -0.700 122.143 122.820 0.039 0.000 2.540 864 A HA 0.327 4.647 4.320 0.001 0.000 0.264 864 A C 0.685 178.292 177.584 0.039 0.000 1.080 864 A CA 0.632 52.690 52.037 0.035 0.000 0.776 864 A CB -0.698 18.319 19.000 0.029 0.000 1.011 864 A HN 0.756 nan 8.150 nan 0.000 0.514 865 E N 1.766 121.989 120.200 0.040 0.000 1.666 865 E HA -0.222 4.129 4.350 0.001 0.000 0.166 865 E C 0.095 176.725 176.600 0.049 0.000 1.213 865 E CA 1.222 57.648 56.400 0.043 0.000 0.524 865 E CB -0.896 28.827 29.700 0.038 0.000 1.037 865 E HN 0.833 nan 8.360 nan 0.000 0.270 866 E N 0.714 120.946 120.200 0.054 0.000 2.280 866 E HA 0.227 4.578 4.350 0.001 0.000 0.261 866 E C 0.884 177.511 176.600 0.045 0.000 1.088 866 E CA -0.770 55.666 56.400 0.060 0.000 0.915 866 E CB 0.873 30.616 29.700 0.073 0.000 1.141 866 E HN 0.044 nan 8.360 nan 0.000 0.433 867 K N 0.345 120.768 120.400 0.038 0.000 2.380 867 K HA 0.100 4.420 4.320 0.001 0.000 0.200 867 K C 0.196 176.782 176.600 -0.024 0.000 1.201 867 K CA 0.713 57.011 56.287 0.018 0.000 0.916 867 K CB 0.444 32.966 32.500 0.037 0.000 1.187 867 K HN 0.583 nan 8.250 nan 0.000 0.498 868 E N -0.054 120.121 120.200 -0.042 0.000 2.299 868 E HA 0.274 4.625 4.350 0.001 0.000 0.265 868 E C -1.254 175.240 176.600 -0.176 0.000 0.911 868 E CA -1.030 55.296 56.400 -0.124 0.000 0.789 868 E CB 1.747 31.321 29.700 -0.211 0.000 1.246 868 E HN -0.056 nan 8.360 nan 0.000 0.427 869 Y N 1.740 121.901 120.300 -0.232 0.000 2.331 869 Y HA 0.212 4.763 4.550 0.001 0.000 0.338 869 Y C -0.753 175.039 175.900 -0.181 0.000 0.976 869 Y CA -0.810 57.189 58.100 -0.167 0.000 1.137 869 Y CB 0.952 39.374 38.460 -0.064 0.000 1.172 869 Y HN 0.505 nan 8.280 nan 0.000 0.478 870 H N 6.256 125.023 119.070 -0.505 0.000 2.821 870 H HA 0.444 5.001 4.556 0.001 0.000 0.262 870 H C 0.116 175.055 175.328 -0.649 0.000 1.402 870 H CA -0.116 55.703 56.048 -0.382 0.000 1.293 870 H CB 0.069 29.717 29.762 -0.191 0.000 1.533 870 H HN 0.820 nan 8.280 nan 0.000 0.528 871 A N 3.346 125.869 122.820 -0.495 0.000 2.366 871 A HA 0.151 4.472 4.320 0.001 0.000 0.249 871 A C 0.755 178.301 177.584 -0.065 0.000 1.084 871 A CA -0.390 51.460 52.037 -0.311 0.000 0.794 871 A CB 0.831 19.887 19.000 0.095 0.000 1.034 871 A HN 0.672 nan 8.150 nan 0.000 0.491 872 E N 0.076 120.271 120.200 -0.009 0.000 4.126 872 E HA 0.415 4.766 4.350 0.001 0.000 0.314 872 E C 1.205 177.829 176.600 0.040 0.000 1.438 872 E CA 0.105 56.513 56.400 0.013 0.000 1.682 872 E CB 0.063 29.774 29.700 0.018 0.000 1.454 872 E HN 0.797 nan 8.360 nan 0.000 0.810 873 G N -1.374 107.445 108.800 0.032 0.000 2.486 873 G HA2 0.439 4.400 3.960 0.001 0.000 0.272 873 G HA3 0.439 4.400 3.960 0.001 0.000 0.272 873 G C 0.051 174.977 174.900 0.043 0.000 1.426 873 G CA -0.037 45.085 45.100 0.036 0.000 1.058 873 G HN 0.690 nan 8.290 nan 0.000 0.531 874 G N -1.728 107.094 108.800 0.037 0.000 2.719 874 G HA2 -0.086 3.875 3.960 0.001 0.000 0.686 874 G HA3 -0.086 3.875 3.960 0.001 0.000 0.686 874 G C -0.291 174.636 174.900 0.045 0.000 1.201 874 G CA -0.219 44.903 45.100 0.036 0.000 0.768 874 G HN 0.676 nan 8.290 nan 0.000 0.629 875 K N -0.211 120.211 120.400 0.037 0.000 2.511 875 K HA 0.349 4.670 4.320 0.001 0.000 0.280 875 K C 0.374 177.004 176.600 0.050 0.000 1.008 875 K CA 0.166 56.478 56.287 0.041 0.000 1.050 875 K CB 0.766 33.285 32.500 0.031 0.000 0.889 875 K HN 0.610 nan 8.250 nan 0.000 0.484 876 V N 3.857 123.812 119.914 0.069 0.000 2.888 876 V HA 0.278 4.398 4.120 0.001 0.000 0.309 876 V C -2.344 173.807 176.094 0.096 0.000 1.114 876 V CA -1.852 60.504 62.300 0.093 0.000 0.940 876 V CB 1.866 33.787 31.823 0.163 0.000 1.021 876 V HN 0.761 nan 8.190 nan 0.000 0.426 877 P HA 0.333 nan 4.420 nan 0.000 0.279 877 P C 0.788 178.250 177.300 0.271 0.000 1.318 877 P CA -0.144 63.038 63.100 0.136 0.000 0.819 877 P CB 0.925 32.608 31.700 -0.029 0.000 0.927 878 I N 3.046 123.743 120.570 0.212 0.000 2.286 878 I HA -0.188 3.982 4.170 0.001 0.000 0.248 878 I C 1.740 177.932 176.117 0.126 0.000 1.115 878 I CA 1.379 62.752 61.300 0.121 0.000 1.392 878 I CB -0.879 37.141 38.000 0.033 0.000 1.065 878 I HN 0.377 nan 8.210 nan 0.000 0.418 879 K N -0.682 119.868 120.400 0.250 0.000 2.555 879 K HA -0.112 4.208 4.320 0.001 0.000 0.193 879 K C 1.349 177.962 176.600 0.021 0.000 1.032 879 K CA 0.597 56.922 56.287 0.064 0.000 1.004 879 K CB 0.015 32.524 32.500 0.015 0.000 0.804 879 K HN 0.481 nan 8.250 nan 0.000 0.496 880 W N 0.810 122.186 121.300 0.127 0.000 2.870 880 W HA 0.258 4.918 4.660 0.000 0.000 0.358 880 W C 0.021 176.643 176.519 0.171 0.000 1.043 880 W CA -0.419 57.053 57.345 0.212 0.000 1.692 880 W CB 0.415 29.991 29.460 0.192 0.000 1.100 880 W HN -0.039 nan 8.180 nan 0.000 0.557 881 M N 0.581 120.258 119.600 0.128 0.000 2.363 881 M HA 0.572 5.052 4.480 0.001 0.000 0.343 881 M C 0.562 176.364 176.300 -0.831 0.000 1.165 881 M CA -0.499 54.701 55.300 -0.167 0.000 1.046 881 M CB 1.237 33.773 32.600 -0.106 0.000 1.648 881 M HN -0.270 nan 8.290 nan 0.000 0.452 882 A N 1.905 124.170 122.820 -0.925 0.000 2.536 882 A HA 0.098 4.419 4.320 0.001 0.000 0.234 882 A C 0.942 177.894 177.584 -1.052 0.000 1.076 882 A CA -0.318 50.894 52.037 -1.375 0.000 0.769 882 A CB 0.121 18.811 19.000 -0.518 0.000 1.020 882 A HN 1.016 nan 8.150 nan 0.000 0.508 883 L N 0.609 121.198 121.223 -1.055 0.000 2.027 883 L HA -0.104 4.237 4.340 0.001 0.000 0.206 883 L C 2.234 178.882 176.870 -0.370 0.000 1.074 883 L CA 2.647 57.160 54.840 -0.546 0.000 0.745 883 L CB -0.748 41.113 42.059 -0.330 0.000 0.898 883 L HN 0.840 nan 8.230 nan 0.000 0.433 884 E N -0.611 119.377 120.200 -0.352 0.000 2.219 884 E HA -0.192 4.158 4.350 0.001 0.000 0.198 884 E C 2.023 178.437 176.600 -0.311 0.000 0.998 884 E CA 1.468 57.660 56.400 -0.346 0.000 0.818 884 E CB -0.647 28.873 29.700 -0.300 0.000 0.741 884 E HN 0.470 nan 8.360 nan 0.000 0.477 885 S N 0.124 115.584 115.700 -0.401 0.000 2.362 885 S HA 0.034 4.505 4.470 0.001 0.000 0.221 885 S C 1.948 176.365 174.600 -0.304 0.000 1.032 885 S CA 0.621 58.509 58.200 -0.521 0.000 0.973 885 S CB -0.185 62.552 63.200 -0.771 0.000 0.849 885 S HN 0.162 nan 8.310 nan 0.000 0.465 886 I N 1.741 122.160 120.570 -0.252 0.000 2.163 886 I HA -0.182 3.988 4.170 0.001 0.000 0.243 886 I C 1.708 177.794 176.117 -0.052 0.000 1.085 886 I CA 1.281 62.498 61.300 -0.139 0.000 1.347 886 I CB -0.327 37.576 38.000 -0.162 0.000 1.044 886 I HN 0.216 nan 8.210 nan 0.000 0.408 887 L N -1.126 120.102 121.223 0.009 0.000 2.509 887 L HA -0.005 4.336 4.340 0.001 0.000 0.222 887 L C 1.194 178.229 176.870 0.276 0.000 1.123 887 L CA 0.662 55.600 54.840 0.162 0.000 0.856 887 L CB -0.340 41.883 42.059 0.273 0.000 0.985 887 L HN 0.317 nan 8.230 nan 0.000 0.456 888 H N -1.464 117.558 119.070 -0.080 0.000 3.650 888 H HA 0.243 4.799 4.556 0.001 0.000 0.260 888 H C 0.116 175.432 175.328 -0.020 0.000 1.194 888 H CA -1.024 55.000 56.048 -0.040 0.000 1.135 888 H CB 0.481 30.226 29.762 -0.029 0.000 1.612 888 H HN -0.070 nan 8.280 nan 0.000 0.703 889 R N 0.438 120.972 120.500 0.058 0.000 3.610 889 R HA -0.169 4.171 4.340 0.001 0.000 0.274 889 R C -0.746 175.589 176.300 0.059 0.000 1.123 889 R CA 0.581 56.714 56.100 0.054 0.000 0.747 889 R CB -2.464 27.936 30.300 0.167 0.000 1.149 889 R HN 0.361 nan 8.270 nan 0.000 0.471 890 I N 0.730 121.253 120.570 -0.079 0.000 2.395 890 I HA 0.182 4.353 4.170 0.001 0.000 0.289 890 I C 0.151 176.125 176.117 -0.239 0.000 1.023 890 I CA -0.299 60.944 61.300 -0.094 0.000 1.350 890 I CB 0.544 38.499 38.000 -0.075 0.000 1.409 890 I HN -0.027 nan 8.210 nan 0.000 0.507 891 Y N 3.833 124.121 120.300 -0.021 0.000 2.361 891 Y HA 0.487 5.037 4.550 0.001 0.000 0.337 891 Y C 0.384 176.284 175.900 0.000 0.000 0.965 891 Y CA -0.653 57.471 58.100 0.040 0.000 1.091 891 Y CB 2.218 40.760 38.460 0.137 0.000 1.182 891 Y HN 0.535 nan 8.280 nan 0.000 0.450 892 T N -0.880 113.750 114.554 0.127 0.000 2.864 892 T HA 0.273 4.624 4.350 0.001 0.000 0.289 892 T C 0.685 175.441 174.700 0.093 0.000 1.082 892 T CA -0.520 61.598 62.100 0.030 0.000 1.009 892 T CB 1.008 69.889 68.868 0.023 0.000 1.234 892 T HN 0.719 nan 8.240 nan 0.000 0.526 893 H N 0.615 119.786 119.070 0.168 0.000 2.387 893 H HA -0.047 4.510 4.556 0.001 0.000 0.299 893 H C 2.112 177.561 175.328 0.202 0.000 1.099 893 H CA 1.815 57.998 56.048 0.225 0.000 1.315 893 H CB 0.087 29.969 29.762 0.200 0.000 1.380 893 H HN 0.504 nan 8.280 nan 0.000 0.513 894 Q N 0.361 120.295 119.800 0.223 0.000 2.224 894 Q HA -0.071 4.269 4.340 0.001 0.000 0.203 894 Q C 2.398 178.505 176.000 0.179 0.000 0.970 894 Q CA 1.186 57.065 55.803 0.126 0.000 0.865 894 Q CB -0.314 28.475 28.738 0.085 0.000 0.922 894 Q HN 0.562 nan 8.270 nan 0.000 0.445 895 S N 0.314 116.125 115.700 0.185 0.000 2.453 895 S HA -0.103 4.368 4.470 0.001 0.000 0.231 895 S C 1.300 176.093 174.600 0.323 0.000 1.005 895 S CA 0.916 59.233 58.200 0.196 0.000 0.949 895 S CB 0.047 63.280 63.200 0.055 0.000 0.774 895 S HN 0.108 nan 8.310 nan 0.000 0.510 896 D N 1.486 122.106 120.400 0.366 0.000 2.183 896 D HA 0.037 4.678 4.640 0.001 0.000 0.203 896 D C 2.042 178.656 176.300 0.523 0.000 0.969 896 D CA 0.623 54.913 54.000 0.483 0.000 0.842 896 D CB -0.325 40.819 40.800 0.573 0.000 0.957 896 D HN 0.305 nan 8.370 nan 0.000 0.484 897 V N 0.796 120.860 119.914 0.250 0.000 2.255 897 V HA -0.231 3.889 4.120 0.001 0.000 0.247 897 V C 2.256 178.534 176.094 0.307 0.000 1.051 897 V CA 1.487 63.782 62.300 -0.008 0.000 1.018 897 V CB -0.587 31.057 31.823 -0.299 0.000 0.641 897 V HN 0.387 nan 8.190 nan 0.000 0.445 898 W N 1.449 122.860 121.300 0.185 0.000 2.290 898 W HA -0.301 4.359 4.660 0.001 0.000 0.323 898 W C 2.633 179.405 176.519 0.422 0.000 1.260 898 W CA 2.822 60.363 57.345 0.327 0.000 1.266 898 W CB -0.791 28.839 29.460 0.283 0.000 1.149 898 W HN 0.405 nan 8.180 nan 0.000 0.482 899 S N -0.668 115.485 115.700 0.755 0.000 2.402 899 S HA -0.256 4.215 4.470 0.001 0.000 0.229 899 S C 1.455 176.400 174.600 0.575 0.000 1.021 899 S CA 1.439 60.050 58.200 0.686 0.000 0.974 899 S CB -1.131 62.413 63.200 0.573 0.000 0.800 899 S HN 0.442 nan 8.310 nan 0.000 0.484 900 Y N 2.829 123.362 120.300 0.389 0.000 2.128 900 Y HA -0.115 4.436 4.550 0.001 0.000 0.284 900 Y C 2.467 178.498 175.900 0.219 0.000 1.154 900 Y CA 1.360 59.636 58.100 0.294 0.000 1.149 900 Y CB -1.012 37.651 38.460 0.339 0.000 0.976 900 Y HN 0.227 nan 8.280 nan 0.000 0.505 901 G N -0.251 108.706 108.800 0.261 0.000 2.476 901 G HA2 -0.298 3.662 3.960 0.001 0.000 0.218 901 G HA3 -0.298 3.662 3.960 0.001 0.000 0.218 901 G C 1.635 176.711 174.900 0.294 0.000 1.164 901 G CA 1.867 46.945 45.100 -0.036 0.000 0.768 901 G HN 0.386 nan 8.290 nan 0.000 0.560 902 V N 0.911 121.155 119.914 0.550 0.000 2.358 902 V HA -0.175 3.945 4.120 0.001 0.000 0.246 902 V C 3.118 179.407 176.094 0.325 0.000 1.047 902 V CA 2.308 64.840 62.300 0.387 0.000 1.035 902 V CB -1.178 30.678 31.823 0.056 0.000 0.658 902 V HN 0.399 nan 8.190 nan 0.000 0.452 903 T N 0.477 115.211 114.554 0.301 0.000 2.665 903 T HA -0.201 4.150 4.350 0.001 0.000 0.268 903 T C 1.972 176.711 174.700 0.066 0.000 1.035 903 T CA 1.845 64.071 62.100 0.211 0.000 1.151 903 T CB -0.383 68.541 68.868 0.093 0.000 0.862 903 T HN 0.300 nan 8.240 nan 0.000 0.438 904 V N -0.209 119.644 119.914 -0.102 0.000 2.343 904 V HA -0.167 3.953 4.120 0.001 0.000 0.247 904 V C 1.984 178.126 176.094 0.080 0.000 1.051 904 V CA 1.554 63.772 62.300 -0.136 0.000 1.036 904 V CB -0.716 30.948 31.823 -0.264 0.000 0.654 904 V HN 0.643 nan 8.190 nan 0.000 0.451 905 W N 1.106 122.422 121.300 0.026 0.000 2.363 905 W HA -0.154 4.506 4.660 0.000 0.000 0.296 905 W C 2.361 178.898 176.519 0.030 0.000 1.212 905 W CA 1.731 59.127 57.345 0.084 0.000 1.260 905 W CB 0.052 29.646 29.460 0.224 0.000 1.131 905 W HN 0.287 nan 8.180 nan 0.000 0.530 906 E N 0.197 120.661 120.200 0.440 0.000 2.110 906 E HA -0.243 4.107 4.350 0.001 0.000 0.193 906 E C 2.147 178.751 176.600 0.007 0.000 0.988 906 E CA 1.580 58.138 56.400 0.263 0.000 0.804 906 E CB -0.534 29.367 29.700 0.336 0.000 0.745 906 E HN 0.381 nan 8.360 nan 0.000 0.458 907 L N 0.221 121.435 121.223 -0.014 0.000 2.056 907 L HA -0.147 4.193 4.340 0.001 0.000 0.207 907 L C 2.448 179.134 176.870 -0.307 0.000 1.078 907 L CA 0.676 55.470 54.840 -0.077 0.000 0.749 907 L CB -0.317 41.741 42.059 -0.001 0.000 0.901 907 L HN 0.226 nan 8.230 nan 0.000 0.433 908 M N -0.514 118.889 119.600 -0.329 0.000 2.394 908 M HA -0.060 4.420 4.480 0.001 0.000 0.264 908 M C 1.938 177.894 176.300 -0.573 0.000 1.073 908 M CA 1.434 56.467 55.300 -0.445 0.000 1.111 908 M CB -1.310 31.132 32.600 -0.262 0.000 1.401 908 M HN 0.360 nan 8.290 nan 0.000 0.448 909 T N -3.585 110.628 114.554 -0.568 0.000 3.223 909 T HA 0.211 4.561 4.350 0.001 0.000 0.259 909 T C 0.342 174.997 174.700 -0.075 0.000 1.015 909 T CA -0.515 61.339 62.100 -0.410 0.000 0.908 909 T CB -1.018 67.368 68.868 -0.804 0.000 1.054 909 T HN 0.240 nan 8.240 nan 0.000 0.567 910 F N 1.429 121.328 119.950 -0.085 0.000 3.079 910 F HA -0.122 4.405 4.527 0.001 0.000 0.274 910 F C 1.375 177.192 175.800 0.028 0.000 0.940 910 F CA 0.969 58.976 58.000 0.011 0.000 0.932 910 F CB -2.153 36.859 39.000 0.020 0.000 0.891 910 F HN 0.692 nan 8.300 nan 0.000 0.722 911 G N -0.578 108.280 108.800 0.097 0.000 2.167 911 G HA2 -0.114 3.846 3.960 0.001 0.000 0.194 911 G HA3 -0.114 3.846 3.960 0.001 0.000 0.194 911 G C 0.209 175.198 174.900 0.148 0.000 1.027 911 G CA -0.136 45.049 45.100 0.142 0.000 0.717 911 G HN 0.577 nan 8.290 nan 0.000 0.501 912 S N -0.138 115.619 115.700 0.095 0.000 2.608 912 S HA 0.456 4.926 4.470 0.001 0.000 0.261 912 S C 0.727 175.520 174.600 0.322 0.000 1.314 912 S CA -0.023 58.280 58.200 0.172 0.000 0.992 912 S CB 0.600 63.862 63.200 0.104 0.000 0.935 912 S HN 0.459 nan 8.310 nan 0.000 0.564 913 K N 2.495 123.064 120.400 0.282 0.000 2.234 913 K HA 0.337 4.657 4.320 0.001 0.000 0.277 913 K C -2.654 174.001 176.600 0.091 0.000 1.038 913 K CA -1.849 54.574 56.287 0.227 0.000 0.888 913 K CB 0.576 33.187 32.500 0.185 0.000 1.091 913 K HN 0.333 nan 8.250 nan 0.000 0.467 914 P HA -0.044 nan 4.420 nan 0.000 0.271 914 P C -0.904 176.164 177.300 -0.386 0.000 1.216 914 P CA 0.045 62.727 63.100 -0.697 0.000 0.771 914 P CB 0.073 31.170 31.700 -1.006 0.000 0.864 915 Y N -0.251 119.867 120.300 -0.304 0.000 3.477 915 Y HA -0.266 4.284 4.550 0.001 0.000 0.216 915 Y C 1.603 177.458 175.900 -0.075 0.000 1.296 915 Y CA 0.784 58.776 58.100 -0.180 0.000 1.535 915 Y CB -2.969 35.374 38.460 -0.195 0.000 1.482 915 Y HN 0.378 nan 8.280 nan 0.000 0.597 916 D N 0.457 120.879 120.400 0.036 0.000 2.191 916 D HA -0.231 4.410 4.640 0.001 0.000 0.190 916 D C 2.041 178.389 176.300 0.081 0.000 1.007 916 D CA 2.116 56.162 54.000 0.077 0.000 0.865 916 D CB -0.284 40.567 40.800 0.085 0.000 0.929 916 D HN 0.623 nan 8.370 nan 0.000 0.447 917 G N 0.905 109.748 108.800 0.072 0.000 2.499 917 G HA2 -0.024 3.937 3.960 0.001 0.000 0.213 917 G HA3 -0.024 3.937 3.960 0.001 0.000 0.213 917 G C 0.928 175.864 174.900 0.060 0.000 1.230 917 G CA 0.098 45.234 45.100 0.061 0.000 0.813 917 G HN 0.274 nan 8.290 nan 0.000 0.542 918 I N 2.952 123.562 120.570 0.066 0.000 3.089 918 I HA -0.007 4.163 4.170 0.001 0.000 0.321 918 I C -2.169 173.965 176.117 0.027 0.000 1.222 918 I CA -0.781 60.542 61.300 0.038 0.000 1.452 918 I CB -0.296 37.721 38.000 0.027 0.000 1.321 918 I HN 0.084 nan 8.210 nan 0.000 0.539 919 P HA 0.247 nan 4.420 nan 0.000 0.286 919 P C 0.396 177.683 177.300 -0.021 0.000 1.261 919 P CA -0.529 62.576 63.100 0.008 0.000 0.821 919 P CB 1.028 32.735 31.700 0.012 0.000 1.013 920 A N 2.131 124.944 122.820 -0.011 0.000 2.042 920 A HA -0.215 4.106 4.320 0.001 0.000 0.222 920 A C 1.927 179.479 177.584 -0.052 0.000 1.167 920 A CA 2.327 54.344 52.037 -0.034 0.000 0.649 920 A CB -1.740 17.265 19.000 0.009 0.000 0.809 920 A HN 0.593 nan 8.150 nan 0.000 0.457 921 S N -0.025 115.654 115.700 -0.034 0.000 2.402 921 S HA -0.166 4.305 4.470 0.001 0.000 0.229 921 S C 1.619 176.189 174.600 -0.050 0.000 1.021 921 S CA 1.396 59.576 58.200 -0.034 0.000 0.974 921 S CB -0.284 62.905 63.200 -0.019 0.000 0.800 921 S HN 0.780 nan 8.310 nan 0.000 0.484 922 E N 0.962 121.126 120.200 -0.060 0.000 2.158 922 E HA 0.012 4.363 4.350 0.001 0.000 0.191 922 E C 1.828 178.365 176.600 -0.105 0.000 0.982 922 E CA 0.413 56.772 56.400 -0.068 0.000 0.823 922 E CB -0.214 29.452 29.700 -0.057 0.000 0.766 922 E HN 0.353 nan 8.360 nan 0.000 0.468 923 I N 1.811 122.285 120.570 -0.160 0.000 2.093 923 I HA -0.395 3.775 4.170 0.001 0.000 0.239 923 I C 2.752 178.757 176.117 -0.188 0.000 1.026 923 I CA 2.051 63.199 61.300 -0.252 0.000 1.295 923 I CB -1.866 35.928 38.000 -0.344 0.000 1.007 923 I HN 0.187 nan 8.210 nan 0.000 0.401 924 S N 0.012 115.626 115.700 -0.144 0.000 2.400 924 S HA -0.258 4.213 4.470 0.001 0.000 0.234 924 S C 2.182 176.736 174.600 -0.077 0.000 1.049 924 S CA 2.117 60.251 58.200 -0.111 0.000 1.039 924 S CB -0.765 62.386 63.200 -0.082 0.000 0.856 924 S HN 0.455 nan 8.310 nan 0.000 0.465 925 S N 1.223 116.882 115.700 -0.068 0.000 2.329 925 S HA 0.154 4.624 4.470 0.001 0.000 0.215 925 S C 1.779 176.354 174.600 -0.041 0.000 1.031 925 S CA 0.943 59.117 58.200 -0.044 0.000 0.985 925 S CB -0.648 62.530 63.200 -0.038 0.000 0.917 925 S HN 0.566 nan 8.310 nan 0.000 0.441 926 I N 1.702 122.237 120.570 -0.058 0.000 2.181 926 I HA -0.275 3.896 4.170 0.001 0.000 0.247 926 I C 1.877 177.975 176.117 -0.032 0.000 1.081 926 I CA 1.380 62.650 61.300 -0.049 0.000 1.340 926 I CB -0.273 37.677 38.000 -0.083 0.000 1.036 926 I HN 0.336 nan 8.210 nan 0.000 0.417 927 L N -0.486 120.709 121.223 -0.046 0.000 2.313 927 L HA -0.147 4.193 4.340 0.001 0.000 0.214 927 L C 2.268 179.160 176.870 0.037 0.000 1.119 927 L CA 0.879 55.727 54.840 0.013 0.000 0.809 927 L CB -0.452 41.623 42.059 0.027 0.000 0.933 927 L HN 0.268 nan 8.230 nan 0.000 0.449 928 E N 0.509 120.714 120.200 0.008 0.000 2.170 928 E HA -0.132 4.218 4.350 0.001 0.000 0.191 928 E C 1.921 178.534 176.600 0.021 0.000 0.981 928 E CA 0.393 56.803 56.400 0.016 0.000 0.830 928 E CB 0.267 29.967 29.700 0.001 0.000 0.775 928 E HN 0.278 nan 8.360 nan 0.000 0.470 929 K N -0.698 119.710 120.400 0.014 0.000 2.366 929 K HA -0.144 4.176 4.320 0.001 0.000 0.202 929 K C 1.104 177.721 176.600 0.029 0.000 1.045 929 K CA 0.816 57.113 56.287 0.017 0.000 0.934 929 K CB -0.103 32.404 32.500 0.012 0.000 0.746 929 K HN 0.331 nan 8.250 nan 0.000 0.470 930 G N 1.986 110.809 108.800 0.039 0.000 2.141 930 G HA2 -0.303 3.658 3.960 0.001 0.000 0.231 930 G HA3 -0.303 3.658 3.960 0.001 0.000 0.231 930 G C -0.223 174.707 174.900 0.051 0.000 0.984 930 G CA 0.286 45.416 45.100 0.050 0.000 0.660 930 G HN 0.491 nan 8.290 nan 0.000 0.525 931 E N 0.333 120.558 120.200 0.042 0.000 2.313 931 E HA 0.702 5.053 4.350 0.001 0.000 0.272 931 E C 0.709 177.324 176.600 0.025 0.000 1.038 931 E CA -0.755 55.669 56.400 0.040 0.000 0.863 931 E CB 0.688 30.409 29.700 0.034 0.000 1.060 931 E HN 0.202 nan 8.360 nan 0.000 0.402 932 R N 2.448 122.953 120.500 0.009 0.000 3.176 932 R HA 0.488 4.828 4.340 0.001 0.000 0.247 932 R C -0.532 175.665 176.300 -0.172 0.000 1.382 932 R CA -0.965 55.064 56.100 -0.119 0.000 1.040 932 R CB -0.108 30.151 30.300 -0.068 0.000 1.426 932 R HN 0.571 nan 8.270 nan 0.000 0.485 933 L N 3.461 124.434 121.223 -0.417 0.000 2.418 933 L HA 0.359 4.699 4.340 0.001 0.000 0.265 933 L C -1.689 175.284 176.870 0.172 0.000 1.143 933 L CA -1.651 52.936 54.840 -0.421 0.000 0.809 933 L CB 0.768 42.122 42.059 -1.174 0.000 1.124 933 L HN 0.302 nan 8.230 nan 0.000 0.456 934 P HA -0.029 nan 4.420 nan 0.000 0.272 934 P C -1.249 176.197 177.300 0.243 0.000 1.230 934 P CA -0.511 62.728 63.100 0.230 0.000 0.788 934 P CB 0.581 32.385 31.700 0.173 0.000 0.949 935 Q N 2.447 122.047 119.800 -0.333 0.000 2.281 935 Q HA 0.183 4.524 4.340 0.001 0.000 0.267 935 Q C -2.045 173.798 176.000 -0.261 0.000 1.053 935 Q CA -1.645 53.669 55.803 -0.815 0.000 0.905 935 Q CB -0.127 27.876 28.738 -1.225 0.000 1.195 935 Q HN 0.264 nan 8.270 nan 0.000 0.398 936 P HA 0.029 nan 4.420 nan 0.000 0.268 936 P C -2.192 175.031 177.300 -0.129 0.000 1.204 936 P CA -1.036 61.944 63.100 -0.200 0.000 0.768 936 P CB 0.471 31.978 31.700 -0.321 0.000 0.842 937 P HA -0.242 nan 4.420 nan 0.000 0.222 937 P C 1.353 178.642 177.300 -0.019 0.000 1.159 937 P CA 1.667 64.743 63.100 -0.041 0.000 0.920 937 P CB -0.566 31.128 31.700 -0.011 0.000 0.793 938 I N -4.626 115.949 120.570 0.008 0.000 3.241 938 I HA -0.024 4.146 4.170 0.001 0.000 0.280 938 I C 0.136 176.261 176.117 0.014 0.000 1.320 938 I CA 0.499 61.818 61.300 0.033 0.000 1.413 938 I CB -0.975 37.080 38.000 0.092 0.000 1.060 938 I HN -0.173 nan 8.210 nan 0.000 0.500 939 C N 3.430 122.726 119.300 -0.007 0.000 2.265 939 C HA 0.376 4.837 4.460 0.001 0.000 0.332 939 C C 1.341 176.352 174.990 0.035 0.000 1.248 939 C CA -0.507 58.525 59.018 0.024 0.000 1.727 939 C CB -0.065 27.693 27.740 0.030 0.000 2.348 939 C HN 0.576 nan 8.230 nan 0.000 0.519 940 T N 1.236 115.829 114.554 0.064 0.000 2.855 940 T HA 0.047 4.398 4.350 0.001 0.000 0.322 940 T C 1.445 176.207 174.700 0.102 0.000 1.088 940 T CA -0.332 61.810 62.100 0.070 0.000 1.104 940 T CB 0.566 69.493 68.868 0.098 0.000 0.996 940 T HN 0.629 nan 8.240 nan 0.000 0.549 941 I N 0.697 121.322 120.570 0.092 0.000 2.264 941 I HA -0.237 3.934 4.170 0.001 0.000 0.248 941 I C 1.656 177.839 176.117 0.110 0.000 1.111 941 I CA 1.982 63.358 61.300 0.126 0.000 1.382 941 I CB -0.421 37.634 38.000 0.092 0.000 1.060 941 I HN 0.738 nan 8.210 nan 0.000 0.418 942 D N 0.222 120.680 120.400 0.096 0.000 2.106 942 D HA -0.220 4.420 4.640 0.001 0.000 0.191 942 D C 2.204 178.475 176.300 -0.049 0.000 0.997 942 D CA 1.774 55.798 54.000 0.041 0.000 0.834 942 D CB -0.390 40.495 40.800 0.141 0.000 0.956 942 D HN 0.223 nan 8.370 nan 0.000 0.448 943 V N 0.003 119.917 119.914 -0.000 0.000 2.261 943 V HA -0.299 3.821 4.120 0.001 0.000 0.246 943 V C 2.046 178.150 176.094 0.018 0.000 1.047 943 V CA 1.719 63.994 62.300 -0.041 0.000 1.015 943 V CB -0.801 31.065 31.823 0.072 0.000 0.642 943 V HN 0.287 nan 8.190 nan 0.000 0.446 944 Y N -0.174 120.107 120.300 -0.032 0.000 2.165 944 Y HA -0.375 4.175 4.550 0.001 0.000 0.286 944 Y C 2.615 178.466 175.900 -0.081 0.000 1.155 944 Y CA 2.307 60.392 58.100 -0.024 0.000 1.164 944 Y CB -0.136 38.338 38.460 0.024 0.000 0.978 944 Y HN 0.243 nan 8.280 nan 0.000 0.513 945 M N 0.252 119.779 119.600 -0.122 0.000 2.195 945 M HA -0.251 4.230 4.480 0.001 0.000 0.260 945 M C 1.715 177.839 176.300 -0.293 0.000 1.066 945 M CA 1.736 56.907 55.300 -0.215 0.000 1.089 945 M CB -0.513 32.023 32.600 -0.106 0.000 1.377 945 M HN 0.413 nan 8.290 nan 0.000 0.411 946 I N -1.276 119.130 120.570 -0.272 0.000 2.233 946 I HA -0.305 3.865 4.170 0.001 0.000 0.243 946 I C 2.251 178.137 176.117 -0.385 0.000 1.093 946 I CA 1.135 62.269 61.300 -0.278 0.000 1.380 946 I CB -0.318 37.518 38.000 -0.274 0.000 1.067 946 I HN 0.327 nan 8.210 nan 0.000 0.413 947 M N -0.021 119.295 119.600 -0.474 0.000 2.115 947 M HA -0.259 4.222 4.480 0.001 0.000 0.258 947 M C 2.429 177.884 176.300 -1.409 0.000 1.071 947 M CA 1.938 56.672 55.300 -0.942 0.000 1.100 947 M CB -0.612 31.515 32.600 -0.789 0.000 1.292 947 M HN 0.067 nan 8.290 nan 0.000 0.415 948 V N 0.677 119.983 119.914 -1.013 0.000 2.277 948 V HA -0.367 3.754 4.120 0.001 0.000 0.253 948 V C 2.216 178.035 176.094 -0.460 0.000 1.067 948 V CA 2.158 64.100 62.300 -0.596 0.000 1.047 948 V CB -0.870 30.674 31.823 -0.465 0.000 0.649 948 V HN 0.470 nan 8.190 nan 0.000 0.447 949 K N -0.833 119.318 120.400 -0.415 0.000 2.063 949 K HA -0.200 4.120 4.320 0.001 0.000 0.208 949 K C 2.075 178.490 176.600 -0.309 0.000 1.048 949 K CA 1.793 57.910 56.287 -0.283 0.000 0.928 949 K CB -0.551 31.816 32.500 -0.222 0.000 0.713 949 K HN 0.490 nan 8.250 nan 0.000 0.442 950 C N -0.098 118.914 119.300 -0.480 0.000 2.413 950 C HA -0.087 4.374 4.460 0.001 0.000 0.292 950 C C 1.064 175.786 174.990 -0.446 0.000 1.435 950 C CA 0.053 58.807 59.018 -0.439 0.000 1.791 950 C CB -0.979 26.438 27.740 -0.538 0.000 1.784 950 C HN 0.545 nan 8.230 nan 0.000 0.548 951 W N -0.420 120.546 121.300 -0.555 0.000 2.862 951 W HA 0.472 5.133 4.660 0.001 0.000 0.426 951 W C 0.216 176.431 176.519 -0.506 0.000 0.950 951 W CA -1.244 55.460 57.345 -1.068 0.000 2.150 951 W CB -1.112 27.681 29.460 -1.112 0.000 1.161 951 W HN 0.259 nan 8.180 nan 0.000 0.696 952 M N 0.509 120.099 119.600 -0.017 0.000 2.217 952 M HA 0.107 4.588 4.480 0.001 0.000 0.354 952 M C 1.750 178.194 176.300 0.240 0.000 1.225 952 M CA 0.029 55.382 55.300 0.088 0.000 1.137 952 M CB 1.505 34.123 32.600 0.030 0.000 1.576 952 M HN -0.166 nan 8.290 nan 0.000 0.461 953 I N 0.608 121.314 120.570 0.226 0.000 2.118 953 I HA -0.243 3.928 4.170 0.001 0.000 0.241 953 I C 0.955 177.148 176.117 0.126 0.000 1.070 953 I CA 1.363 62.785 61.300 0.203 0.000 1.327 953 I CB -0.526 37.546 38.000 0.121 0.000 1.034 953 I HN 0.742 nan 8.210 nan 0.000 0.405 954 D N 1.583 122.033 120.400 0.083 0.000 2.398 954 D HA 0.193 4.833 4.640 0.001 0.000 0.250 954 D C 1.182 177.519 176.300 0.061 0.000 1.287 954 D CA 0.451 54.482 54.000 0.051 0.000 0.992 954 D CB 1.005 41.824 40.800 0.032 0.000 1.071 954 D HN 0.249 nan 8.370 nan 0.000 0.514 955 A N 3.998 126.857 122.820 0.066 0.000 2.009 955 A HA -0.268 4.052 4.320 0.001 0.000 0.222 955 A C 1.760 179.372 177.584 0.046 0.000 1.175 955 A CA 1.750 53.833 52.037 0.076 0.000 0.651 955 A CB -0.284 18.749 19.000 0.054 0.000 0.815 955 A HN 0.572 nan 8.150 nan 0.000 0.459 956 D N -1.112 119.306 120.400 0.029 0.000 2.347 956 D HA 0.057 4.697 4.640 0.001 0.000 0.215 956 D C 1.929 178.231 176.300 0.003 0.000 0.976 956 D CA 0.913 54.923 54.000 0.016 0.000 0.884 956 D CB 0.047 40.856 40.800 0.015 0.000 0.915 956 D HN 0.360 nan 8.370 nan 0.000 0.526 957 S N -0.195 115.509 115.700 0.007 0.000 2.446 957 S HA 0.084 4.554 4.470 0.001 0.000 0.225 957 S C 0.865 175.449 174.600 -0.028 0.000 1.016 957 S CA 0.052 58.247 58.200 -0.007 0.000 0.943 957 S CB 0.365 63.565 63.200 0.001 0.000 0.786 957 S HN 0.205 nan 8.310 nan 0.000 0.508 958 R N 1.768 122.256 120.500 -0.021 0.000 2.774 958 R HA 0.221 4.562 4.340 0.001 0.000 0.269 958 R C -2.629 173.615 176.300 -0.093 0.000 1.068 958 R CA -1.228 54.836 56.100 -0.060 0.000 1.180 958 R CB -0.394 29.890 30.300 -0.026 0.000 1.077 958 R HN 0.126 nan 8.270 nan 0.000 0.513 959 P HA 0.192 nan 4.420 nan 0.000 0.279 959 P C -1.166 176.002 177.300 -0.220 0.000 1.252 959 P CA -0.639 62.370 63.100 -0.152 0.000 0.811 959 P CB 0.704 32.314 31.700 -0.149 0.000 1.035 960 K N 0.983 121.281 120.400 -0.171 0.000 2.249 960 K HA 0.265 4.586 4.320 0.001 0.000 0.280 960 K C 0.826 177.310 176.600 -0.194 0.000 1.033 960 K CA -0.231 55.950 56.287 -0.177 0.000 0.946 960 K CB -0.703 31.758 32.500 -0.066 0.000 1.005 960 K HN 0.268 nan 8.250 nan 0.000 0.469 961 F N 1.670 121.553 119.950 -0.112 0.000 2.141 961 F HA -0.321 4.207 4.527 0.001 0.000 0.300 961 F C 1.944 177.675 175.800 -0.115 0.000 1.079 961 F CA 1.876 59.773 58.000 -0.171 0.000 1.264 961 F CB -0.437 38.465 39.000 -0.163 0.000 1.011 961 F HN 0.590 nan 8.300 nan 0.000 0.487 962 R N 0.396 120.952 120.500 0.093 0.000 2.193 962 R HA -0.119 4.221 4.340 0.001 0.000 0.229 962 R C 1.581 177.892 176.300 0.018 0.000 1.110 962 R CA 1.734 57.862 56.100 0.047 0.000 0.988 962 R CB -0.791 29.527 30.300 0.029 0.000 0.871 962 R HN 0.341 nan 8.270 nan 0.000 0.458 963 E N 1.335 121.529 120.200 -0.010 0.000 2.086 963 E HA 0.000 4.351 4.350 0.001 0.000 0.190 963 E C 2.087 178.681 176.600 -0.009 0.000 0.975 963 E CA 0.636 57.020 56.400 -0.026 0.000 0.813 963 E CB -0.080 29.587 29.700 -0.054 0.000 0.768 963 E HN 0.209 nan 8.360 nan 0.000 0.457 964 L N 1.161 122.382 121.223 -0.004 0.000 2.021 964 L HA -0.277 4.063 4.340 0.001 0.000 0.215 964 L C 2.500 179.495 176.870 0.208 0.000 1.074 964 L CA 1.298 56.204 54.840 0.110 0.000 0.760 964 L CB -0.643 41.402 42.059 -0.025 0.000 0.889 964 L HN 0.188 nan 8.230 nan 0.000 0.433 965 I N -0.182 120.453 120.570 0.109 0.000 2.118 965 I HA -0.364 3.806 4.170 0.001 0.000 0.241 965 I C 2.481 178.649 176.117 0.084 0.000 1.070 965 I CA 1.765 63.123 61.300 0.096 0.000 1.327 965 I CB -0.363 37.667 38.000 0.051 0.000 1.034 965 I HN 0.191 nan 8.210 nan 0.000 0.405 966 I N 0.253 120.847 120.570 0.041 0.000 2.163 966 I HA -0.270 3.900 4.170 0.001 0.000 0.243 966 I C 2.661 178.768 176.117 -0.017 0.000 1.085 966 I CA 1.336 62.641 61.300 0.008 0.000 1.347 966 I CB -0.498 37.494 38.000 -0.012 0.000 1.044 966 I HN 0.264 nan 8.210 nan 0.000 0.408 967 E N 0.678 120.852 120.200 -0.043 0.000 2.028 967 E HA -0.179 4.172 4.350 0.001 0.000 0.191 967 E C 2.184 178.657 176.600 -0.212 0.000 0.988 967 E CA 1.536 57.834 56.400 -0.170 0.000 0.799 967 E CB -0.470 29.074 29.700 -0.259 0.000 0.755 967 E HN 0.424 nan 8.360 nan 0.000 0.447 968 F N 1.197 121.101 119.950 -0.076 0.000 2.234 968 F HA -0.144 4.383 4.527 0.001 0.000 0.299 968 F C 2.794 178.550 175.800 -0.074 0.000 1.087 968 F CA 1.243 59.200 58.000 -0.072 0.000 1.340 968 F CB -0.341 38.661 39.000 0.002 0.000 1.031 968 F HN -0.011 nan 8.300 nan 0.000 0.500 969 S N -0.028 115.740 115.700 0.113 0.000 2.387 969 S HA -0.153 4.317 4.470 0.001 0.000 0.226 969 S C 2.083 176.684 174.600 0.001 0.000 1.026 969 S CA 1.022 59.253 58.200 0.052 0.000 0.972 969 S CB -0.187 63.038 63.200 0.042 0.000 0.814 969 S HN 0.321 nan 8.310 nan 0.000 0.477 970 K N 0.306 120.680 120.400 -0.044 0.000 2.032 970 K HA -0.044 4.277 4.320 0.001 0.000 0.209 970 K C 2.280 178.825 176.600 -0.092 0.000 1.048 970 K CA 1.927 58.173 56.287 -0.068 0.000 0.927 970 K CB -0.297 32.138 32.500 -0.108 0.000 0.712 970 K HN 0.431 nan 8.250 nan 0.000 0.441 971 M N 0.004 119.468 119.600 -0.227 0.000 2.213 971 M HA -0.125 4.356 4.480 0.001 0.000 0.263 971 M C 2.073 178.381 176.300 0.013 0.000 1.062 971 M CA 1.265 56.370 55.300 -0.325 0.000 1.105 971 M CB -0.089 32.165 32.600 -0.577 0.000 1.385 971 M HN 0.180 nan 8.290 nan 0.000 0.417 972 A N -0.046 122.791 122.820 0.029 0.000 2.209 972 A HA -0.069 4.251 4.320 0.001 0.000 0.212 972 A C 1.952 179.569 177.584 0.056 0.000 1.158 972 A CA 0.956 53.028 52.037 0.058 0.000 0.742 972 A CB -0.513 18.515 19.000 0.047 0.000 0.790 972 A HN 0.450 nan 8.150 nan 0.000 0.472 973 R N -0.956 119.580 120.500 0.060 0.000 2.275 973 R HA 0.033 4.374 4.340 0.001 0.000 0.199 973 R C -0.265 176.081 176.300 0.077 0.000 0.989 973 R CA 0.869 57.003 56.100 0.056 0.000 1.016 973 R CB 0.227 30.555 30.300 0.047 0.000 0.918 973 R HN 0.317 nan 8.270 nan 0.000 0.473 974 D N -0.808 119.670 120.400 0.131 0.000 2.846 974 D HA 0.159 4.799 4.640 0.001 0.000 0.279 974 D C -2.213 174.182 176.300 0.159 0.000 1.222 974 D CA -1.972 52.102 54.000 0.123 0.000 0.769 974 D CB 1.090 41.965 40.800 0.126 0.000 1.299 974 D HN -0.201 nan 8.370 nan 0.000 0.537 975 P HA -0.107 nan 4.420 nan 0.000 0.218 975 P C 1.098 178.450 177.300 0.087 0.000 1.148 975 P CA 1.082 64.259 63.100 0.130 0.000 0.822 975 P CB 0.310 32.045 31.700 0.059 0.000 0.784 976 Q N -1.253 118.553 119.800 0.010 0.000 2.451 976 Q HA 0.024 4.364 4.340 0.001 0.000 0.206 976 Q C 2.090 178.019 176.000 -0.118 0.000 0.947 976 Q CA 0.219 56.000 55.803 -0.036 0.000 0.937 976 Q CB -0.155 28.560 28.738 -0.039 0.000 1.025 976 Q HN 0.257 nan 8.270 nan 0.000 0.511 977 R N -0.339 120.019 120.500 -0.236 0.000 2.236 977 R HA -0.073 4.268 4.340 0.001 0.000 0.208 977 R C 0.547 176.400 176.300 -0.745 0.000 1.036 977 R CA 1.021 56.790 56.100 -0.551 0.000 1.001 977 R CB 0.348 30.167 30.300 -0.802 0.000 0.896 977 R HN 0.267 nan 8.270 nan 0.000 0.464 978 Y N -1.436 118.858 120.300 -0.011 0.000 2.452 978 Y HA 0.312 4.862 4.550 0.001 0.000 0.262 978 Y C -0.036 175.864 175.900 -0.001 0.000 1.089 978 Y CA -0.461 57.632 58.100 -0.012 0.000 1.262 978 Y CB 1.050 39.498 38.460 -0.020 0.000 1.236 978 Y HN -0.161 nan 8.280 nan 0.000 0.512 979 L N 1.234 122.523 121.223 0.110 0.000 2.381 979 L HA 0.540 4.881 4.340 0.001 0.000 0.274 979 L C -1.173 175.714 176.870 0.029 0.000 0.988 979 L CA -0.966 53.915 54.840 0.069 0.000 0.824 979 L CB 2.386 44.488 42.059 0.072 0.000 1.263 979 L HN -0.295 nan 8.230 nan 0.000 0.410 980 V N 5.083 125.010 119.914 0.022 0.000 2.277 980 V HA 0.417 4.538 4.120 0.001 0.000 0.269 980 V C 0.039 176.150 176.094 0.027 0.000 1.036 980 V CA -0.145 62.159 62.300 0.007 0.000 0.821 980 V CB 0.910 32.729 31.823 -0.008 0.000 1.052 980 V HN 0.504 nan 8.190 nan 0.000 0.462 981 I N 3.594 124.182 120.570 0.030 0.000 2.389 981 I HA 0.335 4.506 4.170 0.001 0.000 0.288 981 I C 0.382 176.503 176.117 0.007 0.000 0.999 981 I CA -0.414 60.914 61.300 0.047 0.000 1.129 981 I CB 1.872 39.930 38.000 0.096 0.000 1.288 981 I HN 0.559 nan 8.210 nan 0.000 0.444 982 Q N 5.594 125.389 119.800 -0.008 0.000 2.257 982 Q HA 0.171 4.512 4.340 0.001 0.000 0.273 982 Q C 0.894 176.872 176.000 -0.036 0.000 1.153 982 Q CA 1.220 57.007 55.803 -0.027 0.000 0.922 982 Q CB 0.285 29.001 28.738 -0.037 0.000 1.242 982 Q HN 1.054 nan 8.270 nan 0.000 0.409 983 G N 3.820 112.600 108.800 -0.033 0.000 2.391 983 G HA2 -0.215 3.745 3.960 0.001 0.000 0.204 983 G HA3 -0.215 3.745 3.960 0.001 0.000 0.204 983 G C 0.202 175.079 174.900 -0.039 0.000 1.012 983 G CA -0.123 44.954 45.100 -0.038 0.000 0.651 983 G HN 0.700 nan 8.290 nan 0.000 0.494 1008 D N -0.093 120.302 120.400 -0.008 0.000 2.194 1008 D HA 0.042 4.683 4.640 0.001 0.000 0.204 1008 D C 0.163 176.455 176.300 -0.014 0.000 0.964 1008 D CA 1.364 55.359 54.000 -0.009 0.000 0.846 1008 D CB 0.351 41.146 40.800 -0.008 0.000 0.962 1008 D HN 0.497 nan 8.370 nan 0.000 0.490 1009 D N -0.151 120.234 120.400 -0.023 0.000 2.368 1009 D HA 0.061 4.701 4.640 0.001 0.000 0.218 1009 D C -0.184 176.089 176.300 -0.044 0.000 1.112 1009 D CA -0.037 53.943 54.000 -0.034 0.000 0.834 1009 D CB 0.884 41.657 40.800 -0.045 0.000 0.953 1009 D HN -0.009 nan 8.370 nan 0.000 0.505 1010 V N 1.343 121.238 119.914 -0.032 0.000 2.673 1010 V HA 0.070 4.190 4.120 0.001 0.000 0.303 1010 V C 0.584 176.663 176.094 -0.024 0.000 1.046 1010 V CA 0.097 62.378 62.300 -0.032 0.000 1.126 1010 V CB 1.331 33.145 31.823 -0.015 0.000 0.934 1010 V HN -0.135 nan 8.190 nan 0.000 0.487 1011 V N 3.198 123.092 119.914 -0.032 0.000 2.888 1011 V HA 0.346 4.467 4.120 0.001 0.000 0.309 1011 V C -0.499 175.598 176.094 0.005 0.000 1.114 1011 V CA -0.937 61.358 62.300 -0.007 0.000 0.940 1011 V CB 2.190 34.008 31.823 -0.008 0.000 1.021 1011 V HN 0.929 nan 8.190 nan 0.000 0.426 1012 D N 2.137 122.555 120.400 0.030 0.000 2.341 1012 D HA 0.522 5.163 4.640 0.001 0.000 0.245 1012 D C 1.236 177.578 176.300 0.070 0.000 1.106 1012 D CA 0.457 54.479 54.000 0.037 0.000 0.905 1012 D CB 1.980 42.799 40.800 0.032 0.000 1.202 1012 D HN 0.733 nan 8.370 nan 0.000 0.426 1013 A N 3.106 125.973 122.820 0.078 0.000 1.997 1013 A HA -0.251 4.069 4.320 0.001 0.000 0.221 1013 A C 1.648 179.308 177.584 0.126 0.000 1.172 1013 A CA 1.755 53.876 52.037 0.140 0.000 0.645 1013 A CB -0.482 18.585 19.000 0.111 0.000 0.813 1013 A HN 0.725 nan 8.150 nan 0.000 0.454 1014 D N -0.672 119.765 120.400 0.062 0.000 2.310 1014 D HA -0.044 4.597 4.640 0.001 0.000 0.212 1014 D C 1.166 177.495 176.300 0.048 0.000 0.965 1014 D CA 1.139 55.161 54.000 0.036 0.000 0.879 1014 D CB -0.118 40.691 40.800 0.016 0.000 0.921 1014 D HN 0.570 nan 8.370 nan 0.000 0.510 1015 E N -1.023 119.225 120.200 0.079 0.000 2.498 1015 E HA 0.067 4.418 4.350 0.001 0.000 0.203 1015 E C -0.435 176.241 176.600 0.127 0.000 1.013 1015 E CA -0.239 56.206 56.400 0.076 0.000 0.927 1015 E CB 0.182 29.921 29.700 0.065 0.000 1.012 1015 E HN 0.282 nan 8.360 nan 0.000 0.482 1016 Y N 1.333 121.638 120.300 0.009 0.000 2.417 1016 Y HA 0.397 4.947 4.550 0.001 0.000 0.336 1016 Y C -1.003 174.913 175.900 0.027 0.000 0.961 1016 Y CA -0.775 57.332 58.100 0.011 0.000 1.215 1016 Y CB 0.347 38.821 38.460 0.023 0.000 1.120 1016 Y HN -0.172 nan 8.280 nan 0.000 0.499 1017 L N 7.958 128.945 121.223 -0.394 0.000 2.362 1017 L HA 0.970 5.311 4.340 0.001 0.000 0.271 1017 L C -0.186 176.462 176.870 -0.370 0.000 1.002 1017 L CA -0.826 53.843 54.840 -0.285 0.000 0.818 1017 L CB 1.393 43.368 42.059 -0.140 0.000 1.298 1017 L HN 0.656 nan 8.230 nan 0.000 0.420 1018 I N 0.000 120.419 120.570 -0.251 0.000 2.984 1018 I HA 0.000 4.170 4.170 0.001 0.000 0.288 1018 I CA 0.000 nan 61.300 nan 0.000 1.566 1018 I CB 0.000 nan 38.000 nan 0.000 1.214 1018 I HN 0.000 nan 8.210 nan 0.000 0.494