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 2jiu_1_B DATA FIRST_RESID 695 DATA SEQUENCE SGEAPNQALL RILKETEFKK IKVLGSGAFG TVYKGLWIPE GEKVKIPVAI DATA SEQUENCE KELREATSPK ANKEILDEAY VMASVDNPHV CRLLGICLTS TVQLIMQLMP DATA SEQUENCE FGCLLDYVRE HKDNIGSQYL LNWCVQIAKG MNYLEDRRLV HRDLAARNVL DATA SEQUENCE VKTPQHVKIT DFGLAKLLGA EEKEYHAEGG KVPIKWMALE SILHRIYTHQ DATA SEQUENCE SDVWSYGVTV WELMTFGSKP YDGIPASEIS SILEKGERLP QPPICTIDVY DATA SEQUENCE MIMVKCWMID ADSRPKFREL IIEFSKMARD PQRYLVIQGD ERMHLPSPTD DATA SEQUENCE SNFYRALMDE 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 695 S HA 0.000 nan 4.470 nan 0.000 0.327 695 S C 0.000 174.605 174.600 0.009 0.000 1.055 695 S CA 0.000 58.205 58.200 0.009 0.000 1.107 695 S CB 0.000 63.206 63.200 0.010 0.000 0.593 696 G N 0.616 109.422 108.800 0.010 0.000 2.624 696 G HA2 0.327 4.286 3.960 -0.002 0.000 0.216 696 G HA3 0.327 4.286 3.960 -0.002 0.000 0.216 696 G C 0.633 175.539 174.900 0.010 0.000 1.274 696 G CA 1.028 46.133 45.100 0.009 0.000 0.856 696 G HN 0.826 nan 8.290 nan 0.000 0.555 697 E N -0.058 120.149 120.200 0.013 0.000 3.601 697 E HA 0.548 4.897 4.350 -0.002 0.000 0.273 697 E C -0.330 176.279 176.600 0.015 0.000 1.368 697 E CA -0.458 55.950 56.400 0.014 0.000 1.286 697 E CB 1.205 30.916 29.700 0.017 0.000 1.383 697 E HN 0.246 nan 8.360 nan 0.000 0.746 698 A N 1.410 124.240 122.820 0.016 0.000 2.325 698 A HA 0.516 4.835 4.320 -0.002 0.000 0.333 698 A C -2.316 175.280 177.584 0.020 0.000 1.155 698 A CA -1.324 50.722 52.037 0.015 0.000 0.814 698 A CB 0.694 19.701 19.000 0.012 0.000 1.206 698 A HN 0.399 nan 8.150 nan 0.000 0.482 699 P HA 0.129 nan 4.420 nan 0.000 0.276 699 P C -0.980 176.328 177.300 0.013 0.000 1.243 699 P CA -0.315 62.796 63.100 0.019 0.000 0.768 699 P CB 0.568 32.276 31.700 0.014 0.000 0.856 700 N N 3.332 122.042 118.700 0.017 0.000 2.482 700 N HA -0.008 4.731 4.740 -0.002 0.000 0.242 700 N C 0.541 176.039 175.510 -0.020 0.000 1.100 700 N CA 0.074 53.121 53.050 -0.006 0.000 0.946 700 N CB 0.190 38.673 38.487 -0.007 0.000 1.227 700 N HN 0.222 nan 8.380 nan 0.000 0.508 701 Q N 1.228 121.016 119.800 -0.021 0.000 2.291 701 Q HA 0.161 4.500 4.340 -0.002 0.000 0.211 701 Q C -0.007 175.973 176.000 -0.034 0.000 0.925 701 Q CA -0.186 55.605 55.803 -0.019 0.000 0.949 701 Q CB 0.057 28.788 28.738 -0.011 0.000 1.015 701 Q HN 0.624 nan 8.270 nan 0.000 0.477 702 A N 0.815 123.598 122.820 -0.062 0.000 2.425 702 A HA 0.350 4.669 4.320 -0.002 0.000 0.242 702 A C -0.124 177.421 177.584 -0.065 0.000 1.077 702 A CA -0.042 51.946 52.037 -0.082 0.000 0.781 702 A CB 0.367 19.279 19.000 -0.146 0.000 1.020 702 A HN 0.398 nan 8.150 nan 0.000 0.494 703 L N 1.626 122.816 121.223 -0.056 0.000 2.341 703 L HA 0.433 4.772 4.340 -0.002 0.000 0.278 703 L C -0.887 175.959 176.870 -0.040 0.000 1.005 703 L CA -0.752 54.066 54.840 -0.035 0.000 0.818 703 L CB 1.659 43.707 42.059 -0.019 0.000 1.259 703 L HN 0.621 nan 8.230 nan 0.000 0.418 704 L N 4.718 125.926 121.223 -0.025 0.000 2.295 704 L HA 0.428 4.767 4.340 -0.002 0.000 0.281 704 L C -0.084 176.783 176.870 -0.005 0.000 1.018 704 L CA -0.129 54.698 54.840 -0.021 0.000 0.841 704 L CB 1.078 43.132 42.059 -0.009 0.000 1.218 704 L HN 0.505 nan 8.230 nan 0.000 0.424 705 R N 4.918 125.411 120.500 -0.011 0.000 2.308 705 R HA 0.489 4.828 4.340 -0.002 0.000 0.305 705 R C -0.821 175.486 176.300 0.012 0.000 1.053 705 R CA -0.628 55.478 56.100 0.010 0.000 0.957 705 R CB 0.620 30.929 30.300 0.015 0.000 1.022 705 R HN 0.535 nan 8.270 nan 0.000 0.461 706 I N 7.209 127.802 120.570 0.039 0.000 2.297 706 I HA 0.203 4.372 4.170 -0.002 0.000 0.291 706 I C 0.080 176.250 176.117 0.088 0.000 1.033 706 I CA -0.547 60.785 61.300 0.053 0.000 1.253 706 I CB 0.369 38.399 38.000 0.050 0.000 1.396 706 I HN 0.541 nan 8.210 nan 0.000 0.476 707 L N 5.679 126.970 121.223 0.113 0.000 2.416 707 L HA 0.498 4.837 4.340 -0.002 0.000 0.262 707 L C 0.334 177.299 176.870 0.158 0.000 1.093 707 L CA -1.030 53.929 54.840 0.198 0.000 0.801 707 L CB 0.614 42.826 42.059 0.255 0.000 1.191 707 L HN 0.402 nan 8.230 nan 0.000 0.459 708 K N 0.005 120.458 120.400 0.089 0.000 2.110 708 K HA 0.218 4.537 4.320 -0.002 0.000 0.263 708 K C 0.537 176.897 176.600 -0.401 0.000 0.975 708 K CA -0.575 55.672 56.287 -0.067 0.000 0.895 708 K CB 1.461 33.932 32.500 -0.048 0.000 1.060 708 K HN 0.417 nan 8.250 nan 0.000 0.448 709 E N 0.394 120.366 120.200 -0.380 0.000 2.130 709 E HA -0.183 4.166 4.350 -0.002 0.000 0.196 709 E C 0.434 176.685 176.600 -0.582 0.000 0.998 709 E CA 1.661 57.715 56.400 -0.578 0.000 0.806 709 E CB 0.052 29.617 29.700 -0.224 0.000 0.738 709 E HN 0.709 nan 8.360 nan 0.000 0.459 710 T N -2.008 112.353 114.554 -0.321 0.000 3.467 710 T HA 0.169 4.518 4.350 -0.002 0.000 0.232 710 T C 0.485 175.088 174.700 -0.161 0.000 0.876 710 T CA -0.055 61.923 62.100 -0.202 0.000 0.939 710 T CB 0.161 68.964 68.868 -0.109 0.000 1.165 710 T HN 0.076 nan 8.240 nan 0.000 0.615 711 E N 0.106 120.168 120.200 -0.229 0.000 2.655 711 E HA 0.244 4.592 4.350 -0.002 0.000 0.212 711 E C -0.743 176.020 176.600 0.271 0.000 0.927 711 E CA -0.253 56.177 56.400 0.049 0.000 1.406 711 E CB 0.940 30.817 29.700 0.296 0.000 1.385 711 E HN 0.712 nan 8.360 nan 0.000 0.748 712 F N -0.082 120.009 119.950 0.235 0.000 2.591 712 F HA 0.646 5.172 4.527 -0.002 0.000 0.309 712 F C -1.113 174.741 175.800 0.090 0.000 1.098 712 F CA -1.364 56.759 58.000 0.206 0.000 0.937 712 F CB 0.942 40.081 39.000 0.232 0.000 1.250 712 F HN -0.437 nan 8.300 nan 0.000 0.447 713 K N 2.077 122.662 120.400 0.309 0.000 2.244 713 K HA 0.364 4.683 4.320 -0.002 0.000 0.260 713 K C -1.079 175.611 176.600 0.150 0.000 0.951 713 K CA -0.998 55.387 56.287 0.163 0.000 0.826 713 K CB 2.140 34.688 32.500 0.079 0.000 1.108 713 K HN 0.595 nan 8.250 nan 0.000 0.433 714 K N 3.333 123.771 120.400 0.063 0.000 2.294 714 K HA 0.106 4.425 4.320 -0.002 0.000 0.288 714 K C 1.434 178.016 176.600 -0.031 0.000 1.072 714 K CA -0.086 56.176 56.287 -0.040 0.000 0.960 714 K CB -0.053 32.241 32.500 -0.343 0.000 1.043 714 K HN 0.406 nan 8.250 nan 0.000 0.455 715 I N 2.037 122.624 120.570 0.029 0.000 2.076 715 I HA -0.272 3.897 4.170 -0.002 0.000 0.237 715 I C 0.725 176.854 176.117 0.020 0.000 1.059 715 I CA 1.703 63.016 61.300 0.022 0.000 1.317 715 I CB -0.896 37.120 38.000 0.027 0.000 1.037 715 I HN 0.596 nan 8.210 nan 0.000 0.398 716 K N -1.375 119.063 120.400 0.063 0.000 2.578 716 K HA 0.492 4.810 4.320 -0.002 0.000 0.287 716 K C -1.079 175.644 176.600 0.205 0.000 1.010 716 K CA -0.775 55.569 56.287 0.096 0.000 0.889 716 K CB 2.215 34.757 32.500 0.069 0.000 1.514 716 K HN -0.224 nan 8.250 nan 0.000 0.424 717 V N 1.792 121.848 119.914 0.236 0.000 2.614 717 V HA 0.218 4.337 4.120 -0.002 0.000 0.291 717 V C -0.337 175.816 176.094 0.098 0.000 1.049 717 V CA -0.320 62.123 62.300 0.237 0.000 1.038 717 V CB 1.044 32.966 31.823 0.166 0.000 0.980 717 V HN 0.679 nan 8.190 nan 0.000 0.481 718 L N 6.331 127.577 121.223 0.038 0.000 3.066 718 L HA 0.746 5.085 4.340 -0.002 0.000 0.265 718 L C 0.293 177.144 176.870 -0.032 0.000 1.232 718 L CA 0.931 55.787 54.840 0.026 0.000 1.031 718 L CB -0.060 42.033 42.059 0.058 0.000 1.379 718 L HN 1.017 nan 8.230 nan 0.000 0.563 719 G N -0.778 107.981 108.800 -0.068 0.000 2.653 719 G HA2 0.213 4.172 3.960 -0.002 0.000 0.656 719 G HA3 0.213 4.172 3.960 -0.002 0.000 0.656 719 G C -1.018 173.791 174.900 -0.153 0.000 1.419 719 G CA -0.289 44.756 45.100 -0.092 0.000 0.862 719 G HN 0.117 nan 8.290 nan 0.000 0.639 720 S N 0.986 116.614 115.700 -0.119 0.000 2.383 720 S HA 0.735 5.204 4.470 -0.002 0.000 0.196 720 S C 0.811 175.359 174.600 -0.086 0.000 1.364 720 S CA 0.896 59.016 58.200 -0.134 0.000 1.212 720 S CB 0.126 63.248 63.200 -0.130 0.000 1.171 720 S HN 1.923 nan 8.310 nan 0.000 0.456 721 G N 2.473 111.222 108.800 -0.086 0.000 3.267 721 G HA2 0.636 4.595 3.960 -0.002 0.000 0.200 721 G HA3 0.636 4.595 3.960 -0.002 0.000 0.200 721 G C 1.121 175.995 174.900 -0.042 0.000 1.603 721 G CA 0.296 45.366 45.100 -0.050 0.000 0.753 721 G HN 0.758 nan 8.290 nan 0.000 0.755 722 A N -0.441 122.364 122.820 -0.025 0.000 1.826 722 A HA 0.342 4.661 4.320 -0.002 0.000 0.214 722 A C 2.267 179.833 177.584 -0.029 0.000 1.212 722 A CA 2.117 54.153 52.037 -0.001 0.000 0.605 722 A CB -1.351 17.673 19.000 0.040 0.000 0.861 722 A HN 1.397 nan 8.150 nan 0.000 0.447 723 F N 1.246 121.162 119.950 -0.056 0.000 2.646 723 F HA 0.413 4.939 4.527 -0.002 0.000 0.320 723 F C 1.707 177.413 175.800 -0.156 0.000 1.307 723 F CA 0.566 58.508 58.000 -0.096 0.000 1.431 723 F CB -2.074 36.857 39.000 -0.116 0.000 1.297 723 F HN 1.235 nan 8.300 nan 0.000 0.556 724 G N 0.113 108.838 108.800 -0.125 0.000 2.564 724 G HA2 -0.075 3.883 3.960 -0.002 0.000 0.273 724 G HA3 -0.075 3.883 3.960 -0.002 0.000 0.273 724 G C -0.086 174.684 174.900 -0.218 0.000 1.242 724 G CA 0.073 45.080 45.100 -0.155 0.000 0.951 724 G HN 1.338 nan 8.290 nan 0.000 0.564 725 T N 0.767 115.147 114.554 -0.291 0.000 2.772 725 T HA 0.551 4.900 4.350 -0.002 0.000 0.288 725 T C 0.012 174.350 174.700 -0.604 0.000 0.994 725 T CA -0.213 61.630 62.100 -0.428 0.000 0.951 725 T CB 1.695 70.283 68.868 -0.466 0.000 0.933 725 T HN 0.906 nan 8.240 nan 0.000 0.447 726 V N 4.852 124.437 119.914 -0.548 0.000 2.370 726 V HA 0.425 4.544 4.120 -0.002 0.000 0.279 726 V C -0.720 175.115 176.094 -0.431 0.000 1.029 726 V CA -0.898 61.108 62.300 -0.491 0.000 0.870 726 V CB -0.013 31.612 31.823 -0.331 0.000 0.984 726 V HN 0.782 nan 8.190 nan 0.000 0.451 727 Y N 2.602 122.856 120.300 -0.076 0.000 2.488 727 Y HA 0.552 5.101 4.550 -0.002 0.000 0.325 727 Y C 0.395 176.303 175.900 0.012 0.000 1.204 727 Y CA -0.833 57.254 58.100 -0.022 0.000 1.229 727 Y CB 1.352 39.804 38.460 -0.014 0.000 1.274 727 Y HN 0.466 nan 8.280 nan 0.000 0.493 728 K N 0.704 121.235 120.400 0.219 0.000 2.182 728 K HA 0.745 5.063 4.320 -0.002 0.000 0.262 728 K C -0.657 176.022 176.600 0.132 0.000 0.957 728 K CA -0.448 55.935 56.287 0.160 0.000 0.842 728 K CB 1.194 33.784 32.500 0.151 0.000 1.099 728 K HN 0.918 nan 8.250 nan 0.000 0.438 729 G N 2.759 111.627 108.800 0.113 0.000 2.660 729 G HA2 0.450 4.409 3.960 -0.002 0.000 0.290 729 G HA3 0.450 4.409 3.960 -0.002 0.000 0.290 729 G C -1.695 173.281 174.900 0.126 0.000 1.432 729 G CA -0.830 44.335 45.100 0.109 0.000 0.807 729 G HN 0.523 nan 8.290 nan 0.000 0.485 730 L N -0.705 120.610 121.223 0.153 0.000 2.332 730 L HA 0.790 5.129 4.340 -0.002 0.000 0.269 730 L C -1.131 175.939 176.870 0.334 0.000 1.016 730 L CA -0.915 54.033 54.840 0.180 0.000 0.809 730 L CB 2.370 44.493 42.059 0.107 0.000 1.280 730 L HN 0.693 nan 8.230 nan 0.000 0.447 731 W N 3.116 124.473 121.300 0.096 0.000 3.216 731 W HA 0.548 5.207 4.660 -0.002 0.000 0.335 731 W C -2.107 174.465 176.519 0.089 0.000 1.077 731 W CA -0.760 56.675 57.345 0.150 0.000 1.252 731 W CB 0.855 30.413 29.460 0.163 0.000 1.312 731 W HN 0.089 nan 8.180 nan 0.000 0.446 732 I N 8.945 129.326 120.570 -0.315 0.000 2.359 732 I HA 0.405 4.574 4.170 -0.002 0.000 0.284 732 I C -1.698 174.047 176.117 -0.620 0.000 1.018 732 I CA -2.151 58.863 61.300 -0.477 0.000 1.173 732 I CB 0.803 38.675 38.000 -0.213 0.000 1.326 732 I HN 0.164 nan 8.210 nan 0.000 0.462 733 P HA -0.105 nan 4.420 nan 0.000 0.273 733 P C 0.938 178.106 177.300 -0.220 0.000 1.248 733 P CA -0.026 62.719 63.100 -0.591 0.000 0.817 733 P CB 0.528 31.890 31.700 -0.563 0.000 0.995 734 E N 0.279 120.430 120.200 -0.082 0.000 2.347 734 E HA -0.062 4.287 4.350 -0.002 0.000 0.196 734 E C 0.726 177.294 176.600 -0.054 0.000 1.008 734 E CA 1.479 57.856 56.400 -0.038 0.000 0.852 734 E CB -0.666 29.041 29.700 0.011 0.000 0.783 734 E HN 0.575 nan 8.360 nan 0.000 0.505 735 G N -0.346 108.407 108.800 -0.078 0.000 5.102 735 G HA2 0.450 4.409 3.960 -0.002 0.000 0.212 735 G HA3 0.450 4.409 3.960 -0.002 0.000 0.212 735 G C -0.385 174.467 174.900 -0.080 0.000 0.832 735 G CA 0.234 45.296 45.100 -0.063 0.000 0.718 735 G HN 0.438 nan 8.290 nan 0.000 0.506 736 E N -1.417 118.716 120.200 -0.111 0.000 2.412 736 E HA 0.726 5.075 4.350 -0.002 0.000 0.279 736 E C 0.320 176.854 176.600 -0.110 0.000 0.984 736 E CA -0.003 56.331 56.400 -0.109 0.000 0.788 736 E CB 0.603 30.224 29.700 -0.131 0.000 1.277 736 E HN 0.664 nan 8.360 nan 0.000 0.455 737 K N 0.024 120.374 120.400 -0.084 0.000 2.366 737 K HA 0.467 4.786 4.320 -0.002 0.000 0.198 737 K C 1.178 177.730 176.600 -0.081 0.000 1.044 737 K CA 1.199 57.443 56.287 -0.071 0.000 0.973 737 K CB -0.098 32.373 32.500 -0.050 0.000 0.767 737 K HN 1.173 nan 8.250 nan 0.000 0.475 738 V N 1.159 121.014 119.914 -0.098 0.000 2.644 738 V HA 0.610 4.729 4.120 -0.002 0.000 0.295 738 V C -0.123 175.896 176.094 -0.124 0.000 1.053 738 V CA -0.170 62.075 62.300 -0.092 0.000 0.987 738 V CB 1.216 32.992 31.823 -0.078 0.000 1.006 738 V HN 0.535 nan 8.190 nan 0.000 0.472 739 K N 6.831 127.180 120.400 -0.084 0.000 2.389 739 K HA 0.638 4.957 4.320 -0.002 0.000 0.261 739 K C -0.696 175.892 176.600 -0.020 0.000 1.014 739 K CA -0.385 55.861 56.287 -0.069 0.000 0.920 739 K CB 0.753 33.230 32.500 -0.039 0.000 1.149 739 K HN 0.743 nan 8.250 nan 0.000 0.444 740 I N 4.796 125.375 120.570 0.014 0.000 2.441 740 I HA 0.239 4.408 4.170 -0.002 0.000 0.287 740 I C -1.869 174.347 176.117 0.164 0.000 1.049 740 I CA -2.088 59.280 61.300 0.112 0.000 1.381 740 I CB 1.877 40.019 38.000 0.236 0.000 1.409 740 I HN 0.511 nan 8.210 nan 0.000 0.523 741 P HA 0.139 nan 4.420 nan 0.000 0.276 741 P C -0.628 176.758 177.300 0.143 0.000 1.235 741 P CA 0.002 63.180 63.100 0.131 0.000 0.772 741 P CB 1.184 32.971 31.700 0.144 0.000 0.871 742 V N 0.246 120.239 119.914 0.132 0.000 3.145 742 V HA 0.987 5.106 4.120 -0.002 0.000 0.311 742 V C -0.695 175.442 176.094 0.072 0.000 1.238 742 V CA -1.557 60.783 62.300 0.067 0.000 1.066 742 V CB 1.441 33.257 31.823 -0.011 0.000 1.144 742 V HN 0.558 nan 8.190 nan 0.000 0.465 743 A N 1.444 124.295 122.820 0.052 0.000 2.522 743 A HA 0.806 5.125 4.320 -0.002 0.000 0.285 743 A C -0.969 176.711 177.584 0.160 0.000 1.198 743 A CA -0.331 51.795 52.037 0.148 0.000 0.742 743 A CB 0.185 19.332 19.000 0.245 0.000 1.176 743 A HN 0.760 nan 8.150 nan 0.000 0.444 744 I N 1.907 122.512 120.570 0.059 0.000 2.371 744 I HA 0.332 4.501 4.170 -0.002 0.000 0.290 744 I C 0.491 176.570 176.117 -0.063 0.000 1.028 744 I CA 0.244 61.536 61.300 -0.013 0.000 1.345 744 I CB 1.218 39.191 38.000 -0.045 0.000 1.407 744 I HN 0.605 nan 8.210 nan 0.000 0.501 745 K N 7.206 127.486 120.400 -0.200 0.000 2.270 745 K HA 0.649 4.968 4.320 -0.002 0.000 0.255 745 K C -0.945 175.519 176.600 -0.227 0.000 0.936 745 K CA -0.496 55.518 56.287 -0.455 0.000 0.809 745 K CB 1.670 33.505 32.500 -1.109 0.000 1.131 745 K HN 0.824 nan 8.250 nan 0.000 0.427 746 E N 4.051 124.130 120.200 -0.201 0.000 2.449 746 E HA 0.328 4.676 4.350 -0.002 0.000 0.278 746 E C -1.089 175.444 176.600 -0.113 0.000 0.992 746 E CA -1.038 55.307 56.400 -0.091 0.000 0.807 746 E CB 1.134 30.852 29.700 0.030 0.000 1.350 746 E HN 0.365 nan 8.360 nan 0.000 0.462 747 L N 1.231 122.418 121.223 -0.059 0.000 2.418 747 L HA 0.392 4.731 4.340 -0.002 0.000 0.265 747 L C 1.448 178.298 176.870 -0.033 0.000 1.143 747 L CA -0.499 54.309 54.840 -0.054 0.000 0.809 747 L CB 0.823 42.862 42.059 -0.032 0.000 1.124 747 L HN 0.712 nan 8.230 nan 0.000 0.456 748 R N -0.159 120.318 120.500 -0.038 0.000 2.308 748 R HA 0.187 4.526 4.340 -0.002 0.000 0.202 748 R C -0.135 176.160 176.300 -0.009 0.000 0.898 748 R CA -0.297 55.790 56.100 -0.022 0.000 1.046 748 R CB 0.129 30.407 30.300 -0.036 0.000 1.026 748 R HN 0.491 nan 8.270 nan 0.000 0.512 749 E N 1.769 121.962 120.200 -0.011 0.000 2.374 749 E HA 0.374 4.723 4.350 -0.002 0.000 0.260 749 E C -0.364 176.236 176.600 0.000 0.000 1.101 749 E CA -0.096 56.300 56.400 -0.005 0.000 0.907 749 E CB 0.656 30.352 29.700 -0.007 0.000 1.014 749 E HN 0.327 nan 8.360 nan 0.000 0.427 750 A N 1.659 124.480 122.820 0.002 0.000 2.540 750 A HA 0.077 4.396 4.320 -0.002 0.000 0.239 750 A C 0.489 178.076 177.584 0.004 0.000 1.061 750 A CA 0.073 52.112 52.037 0.004 0.000 0.758 750 A CB -0.161 18.840 19.000 0.003 0.000 0.991 750 A HN 0.537 nan 8.150 nan 0.000 0.502 751 T N 1.766 116.324 114.554 0.007 0.000 2.765 751 T HA 0.332 4.680 4.350 -0.002 0.000 0.275 751 T C 0.303 175.006 174.700 0.006 0.000 1.007 751 T CA 1.138 63.243 62.100 0.008 0.000 1.175 751 T CB -0.930 67.944 68.868 0.010 0.000 0.993 751 T HN 2.056 nan 8.240 nan 0.000 0.510 752 S N 4.183 119.886 115.700 0.005 0.000 2.565 752 S HA 0.498 4.966 4.470 -0.002 0.000 0.274 752 S C -2.605 171.997 174.600 0.004 0.000 1.144 752 S CA -1.178 57.024 58.200 0.003 0.000 0.849 752 S CB 1.611 64.811 63.200 0.001 0.000 1.103 752 S HN 0.374 nan 8.310 nan 0.000 0.455 753 P HA -0.174 nan 4.420 nan 0.000 0.215 753 P C 1.529 178.831 177.300 0.003 0.000 1.163 753 P CA 1.577 64.679 63.100 0.003 0.000 0.894 753 P CB 0.034 31.735 31.700 0.001 0.000 0.791 754 K N -0.382 120.019 120.400 0.002 0.000 2.001 754 K HA -0.240 4.079 4.320 -0.002 0.000 0.214 754 K C 2.021 178.624 176.600 0.006 0.000 1.050 754 K CA 2.081 58.370 56.287 0.003 0.000 0.934 754 K CB -0.866 31.634 32.500 0.000 0.000 0.718 754 K HN -0.021 nan 8.250 nan 0.000 0.443 755 A N 1.306 124.128 122.820 0.004 0.000 1.873 755 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 755 A C 1.867 179.455 177.584 0.007 0.000 1.193 755 A CA 2.239 54.279 52.037 0.005 0.000 0.629 755 A CB -1.093 17.908 19.000 0.002 0.000 0.826 755 A HN 0.610 nan 8.150 nan 0.000 0.447 756 N N -0.829 117.875 118.700 0.008 0.000 2.069 756 N HA -0.189 4.550 4.740 -0.002 0.000 0.191 756 N C 1.963 177.481 175.510 0.013 0.000 1.031 756 N CA 1.347 54.404 53.050 0.011 0.000 0.852 756 N CB -0.172 38.322 38.487 0.012 0.000 1.018 756 N HN 0.522 nan 8.380 nan 0.000 0.423 757 K N 1.560 121.965 120.400 0.010 0.000 2.015 757 K HA -0.250 4.069 4.320 -0.002 0.000 0.216 757 K C 1.645 178.253 176.600 0.013 0.000 1.052 757 K CA 1.669 57.961 56.287 0.008 0.000 0.937 757 K CB -0.066 32.436 32.500 0.004 0.000 0.719 757 K HN 0.277 nan 8.250 nan 0.000 0.446 758 E N 0.199 120.409 120.200 0.016 0.000 2.085 758 E HA -0.223 4.125 4.350 -0.002 0.000 0.194 758 E C 2.114 178.729 176.600 0.026 0.000 0.994 758 E CA 1.381 57.795 56.400 0.024 0.000 0.801 758 E CB -0.203 29.513 29.700 0.027 0.000 0.743 758 E HN 0.332 nan 8.360 nan 0.000 0.453 759 I N 0.698 121.280 120.570 0.020 0.000 2.493 759 I HA -0.208 3.960 4.170 -0.002 0.000 0.254 759 I C 1.765 177.904 176.117 0.037 0.000 1.160 759 I CA 0.758 62.071 61.300 0.021 0.000 1.445 759 I CB 0.179 38.185 38.000 0.010 0.000 1.086 759 I HN 0.047 nan 8.210 nan 0.000 0.433 760 L N -0.070 121.176 121.223 0.039 0.000 2.240 760 L HA -0.100 4.239 4.340 -0.002 0.000 0.211 760 L C 2.032 178.949 176.870 0.078 0.000 1.106 760 L CA 1.348 56.221 54.840 0.055 0.000 0.793 760 L CB -1.567 40.519 42.059 0.045 0.000 0.927 760 L HN 0.238 nan 8.230 nan 0.000 0.446 761 D N 0.031 120.464 120.400 0.056 0.000 2.104 761 D HA -0.193 4.446 4.640 -0.002 0.000 0.194 761 D C 2.061 178.424 176.300 0.105 0.000 0.994 761 D CA 1.028 55.065 54.000 0.061 0.000 0.830 761 D CB 0.172 40.989 40.800 0.029 0.000 0.959 761 D HN 0.376 nan 8.370 nan 0.000 0.452 762 E N 0.366 120.613 120.200 0.077 0.000 2.070 762 E HA -0.195 4.154 4.350 -0.002 0.000 0.197 762 E C 2.038 178.690 176.600 0.087 0.000 1.004 762 E CA 1.118 57.563 56.400 0.076 0.000 0.805 762 E CB -0.063 29.678 29.700 0.070 0.000 0.744 762 E HN 0.196 nan 8.360 nan 0.000 0.451 763 A N 0.494 123.367 122.820 0.090 0.000 1.930 763 A HA -0.196 4.122 4.320 -0.002 0.000 0.217 763 A C 1.977 179.601 177.584 0.067 0.000 1.175 763 A CA 1.181 53.257 52.037 0.065 0.000 0.627 763 A CB -0.730 18.305 19.000 0.058 0.000 0.815 763 A HN 0.388 nan 8.150 nan 0.000 0.443 764 Y N 0.544 120.845 120.300 0.002 0.000 2.165 764 Y HA -0.219 4.329 4.550 -0.002 0.000 0.286 764 Y C 2.369 178.268 175.900 -0.002 0.000 1.155 764 Y CA 2.101 60.201 58.100 0.001 0.000 1.164 764 Y CB -0.223 38.239 38.460 0.004 0.000 0.978 764 Y HN 0.088 nan 8.280 nan 0.000 0.513 765 V N 0.241 120.260 119.914 0.174 0.000 2.270 765 V HA -0.361 3.758 4.120 -0.002 0.000 0.245 765 V C 2.383 178.470 176.094 -0.013 0.000 1.043 765 V CA 2.356 64.712 62.300 0.093 0.000 1.014 765 V CB -0.575 31.303 31.823 0.093 0.000 0.645 765 V HN 0.468 nan 8.190 nan 0.000 0.447 766 M N -0.547 119.041 119.600 -0.020 0.000 2.319 766 M HA -0.065 4.414 4.480 -0.002 0.000 0.265 766 M C 2.122 178.369 176.300 -0.088 0.000 1.068 766 M CA 1.576 56.840 55.300 -0.060 0.000 1.118 766 M CB -0.306 32.246 32.600 -0.080 0.000 1.395 766 M HN 0.412 nan 8.290 nan 0.000 0.435 767 A N -0.895 121.861 122.820 -0.107 0.000 2.067 767 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 767 A C 2.085 179.585 177.584 -0.140 0.000 1.156 767 A CA 1.463 53.424 52.037 -0.128 0.000 0.683 767 A CB -0.332 18.583 19.000 -0.143 0.000 0.808 767 A HN 0.442 nan 8.150 nan 0.000 0.455 768 S N -0.657 114.946 115.700 -0.161 0.000 2.478 768 S HA 0.098 4.567 4.470 -0.002 0.000 0.222 768 S C 0.598 175.189 174.600 -0.016 0.000 1.008 768 S CA -0.117 58.005 58.200 -0.131 0.000 0.928 768 S CB -0.085 63.002 63.200 -0.188 0.000 0.781 768 S HN 0.201 nan 8.310 nan 0.000 0.518 769 V N 3.671 123.592 119.914 0.010 0.000 2.458 769 V HA 0.105 4.224 4.120 -0.002 0.000 0.287 769 V C -0.294 175.816 176.094 0.026 0.000 1.009 769 V CA 0.355 62.722 62.300 0.112 0.000 1.091 769 V CB 0.386 32.248 31.823 0.066 0.000 0.960 769 V HN 0.257 nan 8.190 nan 0.000 0.476 770 D N 5.306 125.737 120.400 0.051 0.000 2.402 770 D HA 0.359 4.998 4.640 -0.002 0.000 0.252 770 D C -0.813 175.263 176.300 -0.373 0.000 1.294 770 D CA -0.266 53.671 54.000 -0.105 0.000 0.948 770 D CB 0.564 41.357 40.800 -0.012 0.000 1.202 770 D HN 0.528 nan 8.370 nan 0.000 0.561 771 N N 3.792 122.223 118.700 -0.449 0.000 2.516 771 N HA 0.178 4.917 4.740 -0.002 0.000 0.268 771 N C -2.352 172.937 175.510 -0.367 0.000 1.096 771 N CA -1.297 51.407 53.050 -0.576 0.000 0.954 771 N CB 2.370 40.221 38.487 -1.059 0.000 1.676 771 N HN -0.001 nan 8.380 nan 0.000 0.490 772 P HA -0.048 nan 4.420 nan 0.000 0.221 772 P C 0.235 177.310 177.300 -0.375 0.000 1.145 772 P CA 1.329 64.194 63.100 -0.392 0.000 0.795 772 P CB 0.094 31.430 31.700 -0.606 0.000 0.775 773 H N -2.630 116.407 119.070 -0.056 0.000 2.672 773 H HA 0.314 4.869 4.556 -0.002 0.000 0.277 773 H C 0.053 175.307 175.328 -0.124 0.000 1.074 773 H CA -0.057 55.958 56.048 -0.054 0.000 1.173 773 H CB 0.609 30.358 29.762 -0.023 0.000 1.558 773 H HN -0.027 nan 8.280 nan 0.000 0.539 774 V N 1.317 121.168 119.914 -0.105 0.000 2.555 774 V HA 0.159 4.278 4.120 -0.002 0.000 0.302 774 V C 0.619 176.630 176.094 -0.140 0.000 1.038 774 V CA -0.850 61.384 62.300 -0.111 0.000 0.887 774 V CB 2.221 33.965 31.823 -0.131 0.000 0.991 774 V HN 0.282 nan 8.190 nan 0.000 0.434 775 C N 4.959 124.176 119.300 -0.138 0.000 2.679 775 C HA 0.354 4.813 4.460 -0.002 0.000 0.417 775 C C 0.965 175.847 174.990 -0.179 0.000 1.302 775 C CA -0.486 58.431 59.018 -0.168 0.000 1.973 775 C CB -0.514 27.103 27.740 -0.206 0.000 2.715 775 C HN 0.999 nan 8.230 nan 0.000 0.628 776 R N 2.061 122.462 120.500 -0.166 0.000 2.643 776 R HA 0.713 5.052 4.340 -0.002 0.000 0.272 776 R C -1.022 175.168 176.300 -0.184 0.000 0.995 776 R CA -0.840 55.167 56.100 -0.156 0.000 1.032 776 R CB 0.667 30.896 30.300 -0.118 0.000 1.126 776 R HN 0.526 nan 8.270 nan 0.000 0.505 777 L N 2.807 123.927 121.223 -0.172 0.000 2.361 777 L HA 0.144 4.483 4.340 -0.002 0.000 0.278 777 L C 0.556 177.329 176.870 -0.161 0.000 1.113 777 L CA 0.050 54.783 54.840 -0.180 0.000 0.849 777 L CB 0.697 42.669 42.059 -0.145 0.000 1.155 777 L HN 0.823 nan 8.230 nan 0.000 0.452 778 L N 4.831 125.927 121.223 -0.212 0.000 2.131 778 L HA 0.356 4.695 4.340 -0.002 0.000 0.206 778 L C 1.169 177.890 176.870 -0.249 0.000 1.087 778 L CA 0.869 55.560 54.840 -0.248 0.000 0.767 778 L CB -0.574 41.225 42.059 -0.434 0.000 0.917 778 L HN 0.869 nan 8.230 nan 0.000 0.441 779 G N -0.686 107.964 108.800 -0.250 0.000 2.321 779 G HA2 0.446 4.405 3.960 -0.002 0.000 0.296 779 G HA3 0.446 4.405 3.960 -0.002 0.000 0.296 779 G C -1.889 172.925 174.900 -0.143 0.000 1.287 779 G CA -0.247 44.746 45.100 -0.178 0.000 0.846 779 G HN 0.042 nan 8.290 nan 0.000 0.508 780 I N -3.186 117.343 120.570 -0.068 0.000 3.095 780 I HA 0.848 5.017 4.170 -0.002 0.000 0.310 780 I C -1.129 175.012 176.117 0.040 0.000 1.196 780 I CA -1.196 60.090 61.300 -0.023 0.000 0.985 780 I CB 2.173 40.174 38.000 0.002 0.000 1.250 780 I HN 0.832 nan 8.210 nan 0.000 0.446 781 C N 4.684 124.031 119.300 0.079 0.000 2.481 781 C HA 0.608 5.067 4.460 -0.002 0.000 0.324 781 C C -0.162 174.884 174.990 0.094 0.000 1.170 781 C CA -0.532 58.566 59.018 0.133 0.000 1.361 781 C CB 0.798 28.717 27.740 0.297 0.000 1.977 781 C HN 0.783 nan 8.230 nan 0.000 0.459 782 L N 6.739 128.004 121.223 0.070 0.000 2.598 782 L HA 0.270 4.609 4.340 -0.002 0.000 0.241 782 L C 1.320 178.217 176.870 0.046 0.000 1.244 782 L CA 0.033 54.904 54.840 0.051 0.000 1.198 782 L CB -0.451 41.632 42.059 0.040 0.000 1.448 782 L HN 0.867 nan 8.230 nan 0.000 0.406 783 T N -4.027 110.560 114.554 0.055 0.000 2.793 783 T HA 0.070 4.419 4.350 -0.002 0.000 0.299 783 T C 1.510 176.231 174.700 0.035 0.000 1.038 783 T CA 0.049 62.175 62.100 0.043 0.000 0.948 783 T CB 1.222 70.121 68.868 0.053 0.000 1.231 783 T HN 0.247 nan 8.240 nan 0.000 0.538 784 S N 0.454 116.171 115.700 0.029 0.000 2.380 784 S HA -0.129 4.339 4.470 -0.002 0.000 0.229 784 S C 0.998 175.614 174.600 0.027 0.000 1.043 784 S CA 1.626 59.840 58.200 0.024 0.000 1.038 784 S CB -1.479 61.733 63.200 0.020 0.000 0.872 784 S HN 1.200 nan 8.310 nan 0.000 0.456 785 T N 0.577 115.152 114.554 0.034 0.000 2.772 785 T HA 0.666 5.015 4.350 -0.002 0.000 0.288 785 T C -0.409 174.317 174.700 0.044 0.000 0.994 785 T CA -0.879 61.242 62.100 0.035 0.000 0.951 785 T CB 1.364 70.254 68.868 0.037 0.000 0.933 785 T HN 0.061 nan 8.240 nan 0.000 0.447 786 V N 4.101 124.036 119.914 0.035 0.000 2.644 786 V HA 0.071 4.190 4.120 -0.002 0.000 0.305 786 V C 0.518 176.635 176.094 0.038 0.000 1.053 786 V CA 0.230 62.553 62.300 0.039 0.000 1.186 786 V CB -0.048 31.793 31.823 0.030 0.000 0.895 786 V HN 0.899 nan 8.190 nan 0.000 0.490 787 Q N 4.243 124.074 119.800 0.052 0.000 2.322 787 Q HA 0.593 4.932 4.340 -0.002 0.000 0.265 787 Q C -1.010 174.984 176.000 -0.009 0.000 0.985 787 Q CA -0.507 55.313 55.803 0.029 0.000 0.849 787 Q CB 2.168 30.949 28.738 0.071 0.000 1.274 787 Q HN 0.621 nan 8.270 nan 0.000 0.449 788 L N 3.294 124.510 121.223 -0.012 0.000 2.312 788 L HA 0.434 4.773 4.340 -0.002 0.000 0.281 788 L C -0.515 176.358 176.870 0.006 0.000 1.070 788 L CA -0.679 54.182 54.840 0.035 0.000 0.805 788 L CB 0.767 42.935 42.059 0.183 0.000 1.174 788 L HN 0.454 nan 8.230 nan 0.000 0.434 789 I N 4.402 124.908 120.570 -0.108 0.000 2.354 789 I HA 0.360 4.529 4.170 -0.002 0.000 0.286 789 I C -0.081 175.919 176.117 -0.195 0.000 1.007 789 I CA -0.218 60.936 61.300 -0.243 0.000 1.167 789 I CB 1.300 38.984 38.000 -0.526 0.000 1.320 789 I HN 0.710 nan 8.210 nan 0.000 0.458 790 M N 6.422 125.942 119.600 -0.133 0.000 2.478 790 M HA 0.388 4.867 4.480 -0.002 0.000 0.327 790 M C 0.005 176.192 176.300 -0.188 0.000 1.187 790 M CA -0.578 54.552 55.300 -0.283 0.000 1.022 790 M CB 1.975 34.182 32.600 -0.655 0.000 1.629 790 M HN 0.704 nan 8.290 nan 0.000 0.461 791 Q N 2.192 121.885 119.800 -0.178 0.000 2.394 791 Q HA 0.419 4.758 4.340 -0.002 0.000 0.248 791 Q C -1.770 174.186 176.000 -0.074 0.000 0.992 791 Q CA -0.420 55.327 55.803 -0.094 0.000 0.888 791 Q CB 0.928 29.619 28.738 -0.078 0.000 1.257 791 Q HN 0.592 nan 8.270 nan 0.000 0.462 792 L N 1.975 123.192 121.223 -0.011 0.000 2.341 792 L HA 0.491 4.830 4.340 -0.002 0.000 0.267 792 L C -0.373 176.493 176.870 -0.007 0.000 1.009 792 L CA -0.982 53.858 54.840 -0.000 0.000 0.819 792 L CB 2.184 44.300 42.059 0.095 0.000 1.323 792 L HN 0.843 nan 8.230 nan 0.000 0.425 793 M N 3.650 123.217 119.600 -0.056 0.000 2.255 793 M HA 0.292 4.771 4.480 -0.002 0.000 0.336 793 M C -1.317 174.952 176.300 -0.051 0.000 1.135 793 M CA -2.155 53.102 55.300 -0.073 0.000 1.145 793 M CB 0.447 32.982 32.600 -0.108 0.000 1.473 793 M HN 0.330 nan 8.290 nan 0.000 0.462 794 P HA -0.138 nan 4.420 nan 0.000 0.214 794 P C 0.317 177.458 177.300 -0.264 0.000 1.163 794 P CA 1.597 64.503 63.100 -0.324 0.000 0.889 794 P CB -0.067 31.205 31.700 -0.713 0.000 0.790 795 F N -0.103 119.929 119.950 0.138 0.000 2.390 795 F HA 0.456 4.981 4.527 -0.002 0.000 0.307 795 F C 2.096 177.827 175.800 -0.115 0.000 1.227 795 F CA -0.412 57.678 58.000 0.150 0.000 1.179 795 F CB -1.045 38.032 39.000 0.129 0.000 1.280 795 F HN -0.077 nan 8.300 nan 0.000 0.548 796 G N -0.823 107.977 108.800 0.001 0.000 2.481 796 G HA2 0.263 4.221 3.960 -0.002 0.000 0.251 796 G HA3 0.263 4.221 3.960 -0.002 0.000 0.251 796 G C -0.351 174.237 174.900 -0.520 0.000 1.492 796 G CA -0.179 44.498 45.100 -0.705 0.000 1.060 796 G HN 1.038 nan 8.290 nan 0.000 0.553 797 C N -1.867 117.168 119.300 -0.441 0.000 2.470 797 C HA 0.573 5.032 4.460 -0.002 0.000 0.350 797 C C 1.855 176.735 174.990 -0.182 0.000 1.341 797 C CA -0.650 58.203 59.018 -0.276 0.000 2.440 797 C CB 0.573 28.186 27.740 -0.212 0.000 2.295 797 C HN 0.521 nan 8.230 nan 0.000 0.645 798 L N 0.655 121.749 121.223 -0.216 0.000 2.131 798 L HA 0.098 4.437 4.340 -0.002 0.000 0.206 798 L C 2.110 178.922 176.870 -0.096 0.000 1.087 798 L CA 1.341 56.025 54.840 -0.259 0.000 0.767 798 L CB -1.480 40.317 42.059 -0.437 0.000 0.917 798 L HN 0.900 nan 8.230 nan 0.000 0.441 799 L N -0.126 121.060 121.223 -0.062 0.000 1.971 799 L HA -0.279 4.059 4.340 -0.002 0.000 0.215 799 L C 1.981 178.874 176.870 0.038 0.000 1.072 799 L CA 2.294 57.141 54.840 0.012 0.000 0.758 799 L CB -0.896 41.178 42.059 0.024 0.000 0.889 799 L HN 0.281 nan 8.230 nan 0.000 0.433 800 D N -2.020 118.394 120.400 0.024 0.000 2.182 800 D HA -0.239 4.400 4.640 -0.002 0.000 0.201 800 D C 1.891 178.200 176.300 0.015 0.000 0.986 800 D CA 1.582 55.600 54.000 0.029 0.000 0.847 800 D CB -0.234 40.589 40.800 0.039 0.000 0.942 800 D HN 0.561 nan 8.370 nan 0.000 0.467 801 Y N 0.418 120.666 120.300 -0.086 0.000 2.184 801 Y HA -0.109 4.440 4.550 -0.002 0.000 0.290 801 Y C 2.229 178.110 175.900 -0.031 0.000 1.129 801 Y CA 0.880 58.927 58.100 -0.088 0.000 1.144 801 Y CB -0.314 38.102 38.460 -0.073 0.000 0.995 801 Y HN -0.165 nan 8.280 nan 0.000 0.513 802 V N 0.856 120.899 119.914 0.216 0.000 2.490 802 V HA -0.285 3.834 4.120 -0.002 0.000 0.250 802 V C 2.248 178.431 176.094 0.149 0.000 1.061 802 V CA 2.141 64.600 62.300 0.266 0.000 1.064 802 V CB -0.366 31.621 31.823 0.274 0.000 0.670 802 V HN 0.422 nan 8.190 nan 0.000 0.461 803 R N -0.142 120.389 120.500 0.052 0.000 2.062 803 R HA -0.074 4.265 4.340 -0.002 0.000 0.229 803 R C 2.000 178.247 176.300 -0.088 0.000 1.128 803 R CA 1.633 57.743 56.100 0.017 0.000 0.960 803 R CB -0.273 30.039 30.300 0.020 0.000 0.855 803 R HN 0.596 nan 8.270 nan 0.000 0.432 804 E N -0.093 119.971 120.200 -0.226 0.000 2.533 804 E HA -0.108 4.241 4.350 -0.002 0.000 0.201 804 E C 0.057 176.364 176.600 -0.488 0.000 1.097 804 E CA 0.526 56.701 56.400 -0.375 0.000 0.887 804 E CB 0.182 29.581 29.700 -0.502 0.000 0.855 804 E HN 0.435 nan 8.360 nan 0.000 0.540 805 H N -1.179 117.788 119.070 -0.172 0.000 2.985 805 H HA 0.188 4.743 4.556 -0.002 0.000 0.246 805 H C 0.738 175.981 175.328 -0.141 0.000 1.181 805 H CA -0.478 55.462 56.048 -0.180 0.000 0.972 805 H CB 0.251 29.844 29.762 -0.282 0.000 2.016 805 H HN -0.049 nan 8.280 nan 0.000 0.672 806 K N 0.800 121.154 120.400 -0.076 0.000 2.334 806 K HA -0.214 4.105 4.320 -0.002 0.000 0.204 806 K C 0.231 176.559 176.600 -0.452 0.000 1.043 806 K CA 2.356 58.444 56.287 -0.333 0.000 0.933 806 K CB 0.237 32.542 32.500 -0.325 0.000 0.734 806 K HN 0.395 nan 8.250 nan 0.000 0.479 807 D N -2.417 117.851 120.400 -0.220 0.000 2.449 807 D HA 0.017 4.656 4.640 -0.002 0.000 0.210 807 D C 0.372 176.590 176.300 -0.137 0.000 1.094 807 D CA 0.111 53.993 54.000 -0.197 0.000 0.846 807 D CB 0.300 41.011 40.800 -0.149 0.000 1.003 807 D HN 0.058 nan 8.370 nan 0.000 0.504 808 N N 0.283 118.920 118.700 -0.106 0.000 2.251 808 N HA 0.165 4.904 4.740 -0.002 0.000 0.217 808 N C -0.639 174.796 175.510 -0.124 0.000 1.124 808 N CA 0.017 52.988 53.050 -0.132 0.000 0.843 808 N CB 0.566 38.947 38.487 -0.176 0.000 1.024 808 N HN 0.152 nan 8.380 nan 0.000 0.501 809 I N 0.768 121.322 120.570 -0.027 0.000 2.307 809 I HA 0.371 4.540 4.170 -0.002 0.000 0.287 809 I C 0.975 177.103 176.117 0.019 0.000 1.054 809 I CA -0.551 60.788 61.300 0.064 0.000 1.218 809 I CB 0.348 38.556 38.000 0.347 0.000 1.398 809 I HN -0.050 nan 8.210 nan 0.000 0.475 810 G N 3.576 112.293 108.800 -0.140 0.000 2.504 810 G HA2 0.304 4.263 3.960 -0.002 0.000 0.288 810 G HA3 0.304 4.263 3.960 -0.002 0.000 0.288 810 G C 0.988 175.875 174.900 -0.023 0.000 1.182 810 G CA -0.115 44.929 45.100 -0.092 0.000 0.894 810 G HN 0.674 nan 8.290 nan 0.000 0.521 811 S N 0.056 115.762 115.700 0.010 0.000 2.380 811 S HA -0.316 4.152 4.470 -0.002 0.000 0.229 811 S C 2.096 176.707 174.600 0.019 0.000 1.043 811 S CA 1.914 60.133 58.200 0.032 0.000 1.038 811 S CB -0.551 62.675 63.200 0.043 0.000 0.872 811 S HN 0.598 nan 8.310 nan 0.000 0.456 812 Q N 0.614 120.430 119.800 0.027 0.000 2.014 812 Q HA -0.169 4.170 4.340 -0.002 0.000 0.207 812 Q C 1.893 177.889 176.000 -0.007 0.000 0.993 812 Q CA 2.106 57.939 55.803 0.050 0.000 0.850 812 Q CB -0.829 27.977 28.738 0.113 0.000 0.916 812 Q HN 0.659 nan 8.270 nan 0.000 0.417 813 Y N -0.003 120.090 120.300 -0.345 0.000 2.128 813 Y HA -0.209 4.339 4.550 -0.002 0.000 0.284 813 Y C 2.145 177.313 175.900 -1.221 0.000 1.154 813 Y CA 1.303 58.959 58.100 -0.741 0.000 1.149 813 Y CB -0.674 37.392 38.460 -0.658 0.000 0.976 813 Y HN 0.136 nan 8.280 nan 0.000 0.505 814 L N -1.089 119.802 121.223 -0.553 0.000 2.046 814 L HA -0.247 4.092 4.340 -0.002 0.000 0.208 814 L C 2.406 179.214 176.870 -0.103 0.000 1.077 814 L CA 1.123 55.810 54.840 -0.254 0.000 0.747 814 L CB -0.674 41.396 42.059 0.018 0.000 0.896 814 L HN 0.205 nan 8.230 nan 0.000 0.432 815 L N -0.643 120.533 121.223 -0.078 0.000 2.093 815 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 815 L C 2.111 178.988 176.870 0.011 0.000 1.085 815 L CA 1.385 56.257 54.840 0.054 0.000 0.755 815 L CB -0.410 41.705 42.059 0.095 0.000 0.904 815 L HN 0.347 nan 8.230 nan 0.000 0.435 816 N N -1.236 117.382 118.700 -0.136 0.000 2.106 816 N HA -0.209 4.530 4.740 -0.002 0.000 0.188 816 N C 1.589 177.080 175.510 -0.033 0.000 1.029 816 N CA 1.187 54.162 53.050 -0.125 0.000 0.848 816 N CB -0.101 38.239 38.487 -0.244 0.000 1.007 816 N HN 0.243 nan 8.380 nan 0.000 0.423 817 W N 1.400 122.657 121.300 -0.072 0.000 2.302 817 W HA -0.236 4.423 4.660 -0.002 0.000 0.320 817 W C 2.397 178.835 176.519 -0.135 0.000 1.241 817 W CA 0.302 57.584 57.345 -0.105 0.000 1.264 817 W CB -1.641 27.772 29.460 -0.078 0.000 1.154 817 W HN 0.173 nan 8.180 nan 0.000 0.483 818 C N -0.310 119.036 119.300 0.077 0.000 2.391 818 C HA -0.208 4.251 4.460 -0.002 0.000 0.276 818 C C 2.859 177.794 174.990 -0.092 0.000 1.217 818 C CA 1.134 60.047 59.018 -0.175 0.000 1.766 818 C CB -1.538 25.826 27.740 -0.628 0.000 2.046 818 C HN 0.153 nan 8.230 nan 0.000 0.475 819 V N 0.556 120.445 119.914 -0.041 0.000 2.295 819 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 819 V C 2.563 178.613 176.094 -0.074 0.000 1.049 819 V CA 2.057 64.355 62.300 -0.004 0.000 1.024 819 V CB -0.809 31.032 31.823 0.030 0.000 0.648 819 V HN 0.638 nan 8.190 nan 0.000 0.447 820 Q N -0.502 119.215 119.800 -0.137 0.000 2.020 820 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 820 Q C 2.304 178.160 176.000 -0.240 0.000 0.982 820 Q CA 1.923 57.492 55.803 -0.390 0.000 0.838 820 Q CB -0.316 28.142 28.738 -0.466 0.000 0.899 820 Q HN 0.555 nan 8.270 nan 0.000 0.423 821 I N 1.173 121.693 120.570 -0.083 0.000 2.118 821 I HA -0.336 3.833 4.170 -0.002 0.000 0.241 821 I C 2.523 178.606 176.117 -0.056 0.000 1.070 821 I CA 1.284 62.572 61.300 -0.019 0.000 1.327 821 I CB -0.530 37.527 38.000 0.095 0.000 1.034 821 I HN 0.185 nan 8.210 nan 0.000 0.405 822 A N 0.257 123.068 122.820 -0.014 0.000 1.978 822 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 822 A C 2.295 179.769 177.584 -0.183 0.000 1.170 822 A CA 1.811 53.719 52.037 -0.215 0.000 0.636 822 A CB -0.487 18.409 19.000 -0.174 0.000 0.810 822 A HN 0.341 nan 8.150 nan 0.000 0.448 823 K N -0.940 119.401 120.400 -0.099 0.000 2.002 823 K HA -0.093 4.225 4.320 -0.002 0.000 0.209 823 K C 2.142 178.747 176.600 0.008 0.000 1.048 823 K CA 1.304 57.577 56.287 -0.024 0.000 0.930 823 K CB -0.516 31.990 32.500 0.010 0.000 0.714 823 K HN 0.448 nan 8.250 nan 0.000 0.438 824 G N 0.581 109.381 108.800 -0.001 0.000 2.432 824 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.219 824 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.219 824 G C 1.406 176.272 174.900 -0.057 0.000 1.135 824 G CA 0.579 45.688 45.100 0.015 0.000 0.767 824 G HN 0.083 nan 8.290 nan 0.000 0.550 825 M N 0.780 120.212 119.600 -0.279 0.000 2.132 825 M HA -0.051 4.428 4.480 -0.002 0.000 0.263 825 M C 2.213 178.224 176.300 -0.483 0.000 1.065 825 M CA 0.863 55.815 55.300 -0.581 0.000 1.122 825 M CB -1.343 30.446 32.600 -1.352 0.000 1.365 825 M HN 0.374 nan 8.290 nan 0.000 0.411 826 N N -0.376 118.122 118.700 -0.338 0.000 2.104 826 N HA -0.235 4.504 4.740 -0.002 0.000 0.190 826 N C 1.920 177.420 175.510 -0.017 0.000 1.024 826 N CA 1.349 54.348 53.050 -0.085 0.000 0.853 826 N CB -0.126 38.370 38.487 0.014 0.000 1.008 826 N HN 0.294 nan 8.380 nan 0.000 0.424 827 Y N 2.032 122.277 120.300 -0.091 0.000 2.053 827 Y HA -0.239 4.309 4.550 -0.002 0.000 0.277 827 Y C 2.373 178.238 175.900 -0.059 0.000 1.159 827 Y CA 1.741 59.807 58.100 -0.056 0.000 1.125 827 Y CB -0.672 37.764 38.460 -0.040 0.000 0.969 827 Y HN 0.045 nan 8.280 nan 0.000 0.492 828 L N 0.257 121.507 121.223 0.046 0.000 2.013 828 L HA -0.290 4.049 4.340 -0.002 0.000 0.212 828 L C 2.628 179.439 176.870 -0.098 0.000 1.073 828 L CA 2.140 56.963 54.840 -0.029 0.000 0.753 828 L CB -0.827 41.278 42.059 0.077 0.000 0.890 828 L HN 0.418 nan 8.230 nan 0.000 0.432 829 E N 0.289 120.422 120.200 -0.111 0.000 2.118 829 E HA -0.267 4.081 4.350 -0.002 0.000 0.195 829 E C 1.568 178.008 176.600 -0.267 0.000 0.992 829 E CA 1.502 57.740 56.400 -0.270 0.000 0.804 829 E CB 0.056 29.614 29.700 -0.238 0.000 0.741 829 E HN 0.430 nan 8.360 nan 0.000 0.458 830 D N 0.085 120.357 120.400 -0.213 0.000 2.265 830 D HA -0.138 4.501 4.640 -0.002 0.000 0.208 830 D C 1.039 177.221 176.300 -0.196 0.000 0.977 830 D CA 0.895 54.777 54.000 -0.197 0.000 0.871 830 D CB -0.064 40.616 40.800 -0.199 0.000 0.925 830 D HN 0.225 nan 8.370 nan 0.000 0.485 831 R N 0.302 120.670 120.500 -0.220 0.000 2.552 831 R HA 0.223 4.562 4.340 -0.002 0.000 0.314 831 R C 0.030 176.302 176.300 -0.048 0.000 1.041 831 R CA -0.373 55.635 56.100 -0.153 0.000 1.076 831 R CB 0.617 30.785 30.300 -0.220 0.000 1.290 831 R HN -0.106 nan 8.270 nan 0.000 0.563 832 R N 0.496 120.986 120.500 -0.016 0.000 3.641 832 R HA -0.178 4.161 4.340 -0.002 0.000 0.286 832 R C -0.619 175.791 176.300 0.183 0.000 1.153 832 R CA 0.736 56.911 56.100 0.125 0.000 0.775 832 R CB -2.432 27.928 30.300 0.101 0.000 1.215 832 R HN 0.321 nan 8.270 nan 0.000 0.474 833 L N 0.522 121.848 121.223 0.171 0.000 2.295 833 L HA 0.500 4.839 4.340 -0.002 0.000 0.285 833 L C 0.520 177.526 176.870 0.228 0.000 1.035 833 L CA -0.924 53.989 54.840 0.123 0.000 0.806 833 L CB 2.034 44.117 42.059 0.040 0.000 1.214 833 L HN -0.244 nan 8.230 nan 0.000 0.426 834 V N 2.476 122.420 119.914 0.051 0.000 2.417 834 V HA 0.200 4.319 4.120 -0.002 0.000 0.291 834 V C 0.705 176.790 176.094 -0.016 0.000 1.024 834 V CA -0.546 61.759 62.300 0.009 0.000 0.861 834 V CB 1.525 33.249 31.823 -0.165 0.000 0.985 834 V HN 0.749 nan 8.190 nan 0.000 0.436 835 H N 4.063 123.116 119.070 -0.027 0.000 2.268 835 H HA 0.037 4.591 4.556 -0.002 0.000 0.304 835 H C 1.684 176.932 175.328 -0.132 0.000 1.064 835 H CA 2.278 58.293 56.048 -0.055 0.000 1.316 835 H CB 0.453 30.206 29.762 -0.014 0.000 1.386 835 H HN 0.730 nan 8.280 nan 0.000 0.496 836 R N -1.456 119.060 120.500 0.026 0.000 3.011 836 R HA -0.142 4.197 4.340 -0.002 0.000 0.314 836 R C -0.418 175.840 176.300 -0.069 0.000 0.573 836 R CA 1.318 57.262 56.100 -0.260 0.000 1.550 836 R CB -1.202 28.851 30.300 -0.411 0.000 1.554 836 R HN 0.292 nan 8.270 nan 0.000 0.423 837 D N 0.715 121.257 120.400 0.237 0.000 2.607 837 D HA 0.243 4.882 4.640 -0.002 0.000 0.318 837 D C -1.499 174.889 176.300 0.147 0.000 1.212 837 D CA -0.302 53.795 54.000 0.160 0.000 0.861 837 D CB 0.657 41.495 40.800 0.064 0.000 1.064 837 D HN 0.036 nan 8.370 nan 0.000 0.500 838 L N 1.785 122.999 121.223 -0.016 0.000 2.265 838 L HA 0.795 5.134 4.340 -0.002 0.000 0.289 838 L C -0.874 175.978 176.870 -0.031 0.000 1.033 838 L CA -0.079 54.635 54.840 -0.210 0.000 0.814 838 L CB 0.958 42.908 42.059 -0.182 0.000 1.203 838 L HN 0.221 nan 8.230 nan 0.000 0.423 839 A N 3.688 126.435 122.820 -0.123 0.000 2.599 839 A HA 0.731 5.050 4.320 -0.002 0.000 0.290 839 A C 0.486 178.026 177.584 -0.073 0.000 1.101 839 A CA -0.110 51.864 52.037 -0.104 0.000 0.674 839 A CB 0.557 19.095 19.000 -0.770 0.000 1.277 839 A HN 0.945 nan 8.150 nan 0.000 0.419 840 A N 0.296 123.137 122.820 0.036 0.000 1.972 840 A HA -0.123 4.195 4.320 -0.002 0.000 0.219 840 A C 1.934 179.470 177.584 -0.081 0.000 1.169 840 A CA 1.959 53.987 52.037 -0.014 0.000 0.635 840 A CB -0.608 18.426 19.000 0.057 0.000 0.810 840 A HN 1.061 nan 8.150 nan 0.000 0.446 841 R N -0.248 120.189 120.500 -0.105 0.000 2.241 841 R HA -0.046 4.293 4.340 -0.002 0.000 0.224 841 R C 0.266 176.492 176.300 -0.123 0.000 1.101 841 R CA 1.806 57.836 56.100 -0.117 0.000 0.995 841 R CB -0.567 29.642 30.300 -0.152 0.000 0.870 841 R HN 0.604 nan 8.270 nan 0.000 0.463 842 N N 0.171 118.795 118.700 -0.126 0.000 2.338 842 N HA 0.158 4.897 4.740 -0.002 0.000 0.251 842 N C -1.526 173.917 175.510 -0.113 0.000 1.199 842 N CA -0.395 52.598 53.050 -0.095 0.000 0.879 842 N CB 1.813 40.268 38.487 -0.053 0.000 1.159 842 N HN -0.093 nan 8.380 nan 0.000 0.514 843 V N 2.402 122.227 119.914 -0.148 0.000 2.349 843 V HA 0.362 4.481 4.120 -0.002 0.000 0.284 843 V C -0.118 175.843 176.094 -0.221 0.000 1.014 843 V CA -0.636 61.558 62.300 -0.177 0.000 0.826 843 V CB 1.243 32.950 31.823 -0.195 0.000 1.009 843 V HN 0.171 nan 8.190 nan 0.000 0.431 844 L N 4.521 125.617 121.223 -0.212 0.000 2.379 844 L HA 0.595 4.934 4.340 -0.002 0.000 0.269 844 L C -0.209 176.508 176.870 -0.255 0.000 1.084 844 L CA -0.854 53.843 54.840 -0.238 0.000 0.802 844 L CB 1.623 43.558 42.059 -0.207 0.000 1.175 844 L HN 0.292 nan 8.230 nan 0.000 0.448 845 V N 2.356 122.125 119.914 -0.243 0.000 2.304 845 V HA 0.117 4.236 4.120 -0.002 0.000 0.269 845 V C 0.921 176.996 176.094 -0.032 0.000 1.036 845 V CA -0.378 61.785 62.300 -0.228 0.000 0.840 845 V CB 0.939 32.553 31.823 -0.347 0.000 1.036 845 V HN 0.761 nan 8.190 nan 0.000 0.466 846 K N 3.235 123.584 120.400 -0.085 0.000 2.031 846 K HA -0.007 4.312 4.320 -0.002 0.000 0.205 846 K C 0.810 177.562 176.600 0.254 0.000 1.049 846 K CA 1.585 57.879 56.287 0.011 0.000 0.939 846 K CB 0.307 32.684 32.500 -0.205 0.000 0.717 846 K HN 0.849 nan 8.250 nan 0.000 0.438 847 T N -4.113 110.521 114.554 0.134 0.000 2.792 847 T HA 0.260 4.609 4.350 -0.002 0.000 0.303 847 T C -2.530 172.146 174.700 -0.039 0.000 1.310 847 T CA -1.426 60.727 62.100 0.089 0.000 1.007 847 T CB 1.690 70.645 68.868 0.147 0.000 1.335 847 T HN -0.195 nan 8.240 nan 0.000 0.504 848 P HA -0.069 nan 4.420 nan 0.000 0.222 848 P C 0.689 178.023 177.300 0.056 0.000 1.147 848 P CA 1.133 64.243 63.100 0.017 0.000 0.790 848 P CB 0.073 31.910 31.700 0.229 0.000 0.780 849 Q N -0.371 119.408 119.800 -0.035 0.000 2.241 849 Q HA 0.186 4.525 4.340 -0.002 0.000 0.296 849 Q C -0.758 175.321 176.000 0.133 0.000 0.889 849 Q CA -0.307 55.440 55.803 -0.093 0.000 1.089 849 Q CB -0.351 28.214 28.738 -0.288 0.000 1.195 849 Q HN 0.260 nan 8.270 nan 0.000 0.451 850 H N 0.166 119.278 119.070 0.071 0.000 3.278 850 H HA 0.360 4.914 4.556 -0.002 0.000 0.326 850 H C -1.624 173.742 175.328 0.062 0.000 1.113 850 H CA -0.914 55.191 56.048 0.095 0.000 1.553 850 H CB 0.779 30.585 29.762 0.073 0.000 1.997 850 H HN 0.138 nan 8.280 nan 0.000 0.456 851 V N 2.002 121.952 119.914 0.060 0.000 2.881 851 V HA 0.783 4.902 4.120 -0.002 0.000 0.316 851 V C -0.642 175.385 176.094 -0.112 0.000 1.070 851 V CA -0.829 61.381 62.300 -0.150 0.000 0.976 851 V CB 2.154 33.843 31.823 -0.224 0.000 1.038 851 V HN 0.655 nan 8.190 nan 0.000 0.446 852 K N 4.029 124.327 120.400 -0.171 0.000 2.482 852 K HA 0.616 4.935 4.320 -0.002 0.000 0.251 852 K C -0.781 175.751 176.600 -0.113 0.000 0.936 852 K CA -0.664 55.555 56.287 -0.113 0.000 0.791 852 K CB 2.596 34.998 32.500 -0.163 0.000 1.213 852 K HN 0.926 nan 8.250 nan 0.000 0.428 853 I N -0.501 120.024 120.570 -0.075 0.000 2.441 853 I HA 0.207 4.376 4.170 -0.002 0.000 0.287 853 I C 0.593 176.694 176.117 -0.026 0.000 1.049 853 I CA -0.472 60.791 61.300 -0.062 0.000 1.381 853 I CB 1.033 38.992 38.000 -0.069 0.000 1.409 853 I HN 0.582 nan 8.210 nan 0.000 0.523 854 T N 1.779 116.327 114.554 -0.009 0.000 2.940 854 T HA 0.082 4.431 4.350 -0.002 0.000 0.309 854 T C 0.147 174.871 174.700 0.039 0.000 1.056 854 T CA -0.502 61.575 62.100 -0.038 0.000 1.137 854 T CB 0.547 69.408 68.868 -0.012 0.000 0.976 854 T HN 0.814 nan 8.240 nan 0.000 0.547 855 D N 2.315 122.611 120.400 -0.174 0.000 3.018 855 D HA 0.216 4.854 4.640 -0.002 0.000 0.331 855 D C -0.741 175.408 176.300 -0.252 0.000 1.334 855 D CA -0.639 53.235 54.000 -0.209 0.000 0.900 855 D CB -0.771 39.942 40.800 -0.145 0.000 1.059 855 D HN 0.576 nan 8.370 nan 0.000 0.498 856 F N 0.158 119.977 119.950 -0.219 0.000 2.422 856 F HA 0.452 4.977 4.527 -0.002 0.000 0.333 856 F C 1.716 177.371 175.800 -0.243 0.000 1.095 856 F CA -0.521 57.365 58.000 -0.189 0.000 1.038 856 F CB 1.960 40.876 39.000 -0.139 0.000 1.156 856 F HN 0.321 nan 8.300 nan 0.000 0.483 857 G N 3.830 112.689 108.800 0.098 0.000 2.225 857 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.267 857 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.267 857 G C 0.344 175.161 174.900 -0.139 0.000 1.024 857 G CA -0.194 44.876 45.100 -0.049 0.000 0.784 857 G HN 0.649 nan 8.290 nan 0.000 0.507 858 L N 0.033 121.166 121.223 -0.150 0.000 3.499 858 L HA 0.154 4.493 4.340 -0.002 0.000 0.265 858 L C 2.331 179.102 176.870 -0.165 0.000 1.324 858 L CA 0.354 55.083 54.840 -0.185 0.000 1.067 858 L CB -0.529 41.453 42.059 -0.128 0.000 1.487 858 L HN 0.486 nan 8.230 nan 0.000 0.415 859 A N -0.236 122.471 122.820 -0.189 0.000 2.265 859 A HA -0.004 4.315 4.320 -0.002 0.000 0.203 859 A C 1.792 179.041 177.584 -0.559 0.000 1.285 859 A CA 1.357 53.252 52.037 -0.237 0.000 0.839 859 A CB -0.666 18.269 19.000 -0.109 0.000 0.758 859 A HN 0.533 nan 8.150 nan 0.000 0.502 860 K N -0.933 119.222 120.400 -0.407 0.000 3.098 860 K HA 0.580 4.899 4.320 -0.002 0.000 0.297 860 K C 0.666 177.156 176.600 -0.183 0.000 1.088 860 K CA 0.359 56.422 56.287 -0.372 0.000 1.451 860 K CB -0.957 31.426 32.500 -0.195 0.000 1.804 860 K HN 1.472 nan 8.250 nan 0.000 0.594 861 L N -0.688 120.497 121.223 -0.063 0.000 3.010 861 L HA -0.095 4.244 4.340 -0.002 0.000 0.571 861 L C -0.755 176.129 176.870 0.024 0.000 1.001 861 L CA 0.252 55.093 54.840 0.002 0.000 1.301 861 L CB -1.496 40.572 42.059 0.014 0.000 1.494 861 L HN 0.536 nan 8.230 nan 0.000 0.722 862 L N 5.285 126.543 121.223 0.059 0.000 2.331 862 L HA 0.618 4.957 4.340 -0.002 0.000 0.275 862 L C 1.711 178.629 176.870 0.080 0.000 1.022 862 L CA -0.112 54.782 54.840 0.089 0.000 0.812 862 L CB 1.419 43.540 42.059 0.104 0.000 1.257 862 L HN 0.734 nan 8.230 nan 0.000 0.435 863 G N 1.348 110.200 108.800 0.087 0.000 2.587 863 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.217 863 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.217 863 G C 0.830 175.761 174.900 0.052 0.000 1.240 863 G CA 1.555 46.694 45.100 0.064 0.000 0.794 863 G HN 0.868 nan 8.290 nan 0.000 0.580 864 A N -3.128 119.725 122.820 0.056 0.000 3.416 864 A HA 0.445 4.764 4.320 -0.002 0.000 0.198 864 A C 1.663 179.277 177.584 0.049 0.000 1.377 864 A CA 1.397 53.462 52.037 0.047 0.000 1.281 864 A CB -0.996 18.024 19.000 0.034 0.000 0.987 864 A HN 0.910 nan 8.150 nan 0.000 0.424 865 E N 0.287 120.516 120.200 0.048 0.000 2.474 865 E HA 0.463 4.812 4.350 -0.002 0.000 0.194 865 E C 0.671 177.308 176.600 0.061 0.000 1.041 865 E CA 1.380 57.809 56.400 0.048 0.000 0.874 865 E CB -0.755 28.969 29.700 0.039 0.000 0.914 865 E HN 1.440 nan 8.360 nan 0.000 0.498 866 E N 1.407 121.650 120.200 0.072 0.000 2.265 866 E HA 0.293 4.642 4.350 -0.002 0.000 0.272 866 E C 0.681 177.337 176.600 0.094 0.000 1.067 866 E CA 0.219 56.674 56.400 0.092 0.000 0.900 866 E CB 0.037 29.804 29.700 0.111 0.000 1.017 866 E HN 0.587 nan 8.360 nan 0.000 0.431 867 K N 1.126 121.579 120.400 0.089 0.000 2.438 867 K HA 0.099 4.418 4.320 -0.002 0.000 0.206 867 K C 0.143 176.783 176.600 0.067 0.000 1.081 867 K CA 0.109 56.447 56.287 0.084 0.000 1.053 867 K CB 0.597 33.143 32.500 0.077 0.000 0.908 867 K HN 0.546 nan 8.250 nan 0.000 0.556 868 E N 0.021 120.265 120.200 0.074 0.000 2.459 868 E HA 0.237 4.585 4.350 -0.002 0.000 0.275 868 E C -1.737 174.936 176.600 0.122 0.000 0.987 868 E CA -0.908 55.520 56.400 0.046 0.000 0.828 868 E CB 1.200 30.891 29.700 -0.015 0.000 1.428 868 E HN 0.086 nan 8.360 nan 0.000 0.457 869 Y N 0.313 120.538 120.300 -0.124 0.000 2.376 869 Y HA 0.363 4.911 4.550 -0.002 0.000 0.321 869 Y C -1.762 174.031 175.900 -0.179 0.000 1.189 869 Y CA -0.503 57.574 58.100 -0.039 0.000 1.069 869 Y CB 1.283 39.769 38.460 0.044 0.000 1.292 869 Y HN 0.650 nan 8.280 nan 0.000 0.430 870 H N 3.737 122.486 119.070 -0.535 0.000 2.472 870 H HA 0.764 5.319 4.556 -0.002 0.000 0.335 870 H C 0.275 175.336 175.328 -0.445 0.000 1.136 870 H CA 0.106 55.894 56.048 -0.433 0.000 1.264 870 H CB 1.857 31.401 29.762 -0.364 0.000 1.486 870 H HN 0.809 nan 8.280 nan 0.000 0.517 871 A N 1.979 124.727 122.820 -0.118 0.000 3.819 871 A HA 0.578 4.897 4.320 -0.002 0.000 0.178 871 A C 1.401 178.963 177.584 -0.037 0.000 1.817 871 A CA 1.286 53.337 52.037 0.022 0.000 1.119 871 A CB -0.847 18.233 19.000 0.134 0.000 1.166 871 A HN 0.836 nan 8.150 nan 0.000 0.392 872 E N -3.067 117.117 120.200 -0.025 0.000 2.428 872 E HA 0.399 4.748 4.350 -0.002 0.000 0.285 872 E C 0.603 177.186 176.600 -0.030 0.000 1.083 872 E CA 0.837 57.213 56.400 -0.041 0.000 2.109 872 E CB -0.512 29.169 29.700 -0.033 0.000 2.554 872 E HN 2.290 nan 8.360 nan 0.000 1.108 873 G N 0.106 108.901 108.800 -0.007 0.000 1.985 873 G HA2 0.662 4.621 3.960 -0.002 0.000 0.303 873 G HA3 0.662 4.621 3.960 -0.002 0.000 0.303 873 G C -0.133 174.771 174.900 0.008 0.000 1.730 873 G CA 0.898 45.996 45.100 -0.003 0.000 1.057 873 G HN 1.302 nan 8.290 nan 0.000 0.515 874 G N 0.580 109.392 108.800 0.021 0.000 2.695 874 G HA2 0.606 4.565 3.960 -0.002 0.000 0.290 874 G HA3 0.606 4.565 3.960 -0.002 0.000 0.290 874 G C -0.743 174.171 174.900 0.023 0.000 1.410 874 G CA -0.943 44.167 45.100 0.018 0.000 0.844 874 G HN 0.485 nan 8.290 nan 0.000 0.478 875 K N 0.278 120.686 120.400 0.013 0.000 2.430 875 K HA 0.283 4.601 4.320 -0.002 0.000 0.280 875 K C 0.030 176.646 176.600 0.026 0.000 1.063 875 K CA 0.173 56.470 56.287 0.016 0.000 1.071 875 K CB -0.151 32.351 32.500 0.003 0.000 0.899 875 K HN 0.526 nan 8.250 nan 0.000 0.473 876 V N 2.113 122.054 119.914 0.045 0.000 3.102 876 V HA 0.549 4.668 4.120 -0.002 0.000 0.312 876 V C -2.638 173.509 176.094 0.088 0.000 1.135 876 V CA -2.032 60.309 62.300 0.068 0.000 1.022 876 V CB 1.459 33.345 31.823 0.105 0.000 1.056 876 V HN 0.681 nan 8.190 nan 0.000 0.436 877 P HA 0.516 nan 4.420 nan 0.000 0.219 877 P C 0.582 178.069 177.300 0.310 0.000 1.847 877 P CA -0.305 62.915 63.100 0.200 0.000 1.059 877 P CB 0.455 32.215 31.700 0.100 0.000 1.900 878 I N 0.997 121.693 120.570 0.210 0.000 2.248 878 I HA -0.293 3.875 4.170 -0.002 0.000 0.248 878 I C 2.107 178.300 176.117 0.127 0.000 1.107 878 I CA 1.766 63.137 61.300 0.118 0.000 1.373 878 I CB -0.508 37.516 38.000 0.039 0.000 1.055 878 I HN 0.072 nan 8.210 nan 0.000 0.418 879 K N -0.930 119.617 120.400 0.245 0.000 2.211 879 K HA -0.114 4.205 4.320 -0.002 0.000 0.203 879 K C 1.674 178.262 176.600 -0.021 0.000 1.050 879 K CA 0.981 57.315 56.287 0.078 0.000 0.945 879 K CB -0.151 32.312 32.500 -0.062 0.000 0.732 879 K HN 0.396 nan 8.250 nan 0.000 0.451 880 W N -0.026 121.368 121.300 0.156 0.000 3.278 880 W HA 0.247 4.905 4.660 -0.002 0.000 0.308 880 W C -0.038 176.606 176.519 0.209 0.000 1.253 880 W CA -0.299 57.174 57.345 0.212 0.000 1.759 880 W CB 0.172 29.731 29.460 0.166 0.000 1.093 880 W HN 0.032 nan 8.180 nan 0.000 0.648 881 M N 0.180 119.918 119.600 0.229 0.000 2.367 881 M HA 0.426 4.905 4.480 -0.002 0.000 0.339 881 M C 0.568 176.585 176.300 -0.472 0.000 1.177 881 M CA -0.340 54.983 55.300 0.037 0.000 1.068 881 M CB 1.419 34.055 32.600 0.059 0.000 1.602 881 M HN -0.286 nan 8.290 nan 0.000 0.457 882 A N 1.596 124.088 122.820 -0.547 0.000 2.366 882 A HA 0.202 4.521 4.320 -0.002 0.000 0.249 882 A C 0.793 177.826 177.584 -0.918 0.000 1.084 882 A CA -0.480 50.758 52.037 -1.332 0.000 0.794 882 A CB 0.245 18.894 19.000 -0.586 0.000 1.034 882 A HN 0.952 nan 8.150 nan 0.000 0.491 883 L N 0.908 121.592 121.223 -0.898 0.000 2.013 883 L HA -0.200 4.139 4.340 -0.002 0.000 0.212 883 L C 2.610 179.351 176.870 -0.215 0.000 1.073 883 L CA 2.862 57.473 54.840 -0.381 0.000 0.753 883 L CB -0.702 41.276 42.059 -0.135 0.000 0.890 883 L HN 0.917 nan 8.230 nan 0.000 0.432 884 E N -1.334 118.773 120.200 -0.154 0.000 2.204 884 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 884 E C 1.878 178.423 176.600 -0.093 0.000 0.990 884 E CA 1.540 57.898 56.400 -0.070 0.000 0.821 884 E CB -0.524 29.165 29.700 -0.019 0.000 0.750 884 E HN 0.554 nan 8.360 nan 0.000 0.477 885 S N 0.908 116.525 115.700 -0.139 0.000 2.402 885 S HA -0.000 4.468 4.470 -0.002 0.000 0.229 885 S C 2.068 176.579 174.600 -0.149 0.000 1.021 885 S CA 1.021 59.133 58.200 -0.147 0.000 0.974 885 S CB -0.188 63.039 63.200 0.046 0.000 0.800 885 S HN 0.290 nan 8.310 nan 0.000 0.484 886 I N 1.161 121.649 120.570 -0.137 0.000 2.162 886 I HA -0.121 4.048 4.170 -0.002 0.000 0.238 886 I C 1.897 177.959 176.117 -0.092 0.000 1.076 886 I CA 0.917 62.151 61.300 -0.110 0.000 1.353 886 I CB -0.511 37.409 38.000 -0.134 0.000 1.063 886 I HN 0.191 nan 8.210 nan 0.000 0.408 887 L N -0.124 121.053 121.223 -0.078 0.000 1.848 887 L HA -0.194 4.145 4.340 -0.002 0.000 0.225 887 L C 2.639 179.498 176.870 -0.019 0.000 1.106 887 L CA 1.192 56.009 54.840 -0.038 0.000 0.906 887 L CB -1.372 40.676 42.059 -0.019 0.000 0.914 887 L HN 0.285 nan 8.230 nan 0.000 0.476 888 H N 0.872 119.892 119.070 -0.084 0.000 2.444 888 H HA -0.269 4.285 4.556 -0.003 0.000 0.294 888 H C 0.610 175.872 175.328 -0.110 0.000 1.125 888 H CA 1.619 57.620 56.048 -0.078 0.000 1.230 888 H CB 0.218 29.938 29.762 -0.071 0.000 1.361 888 H HN 0.258 nan 8.280 nan 0.000 0.508 889 R N -0.126 120.234 120.500 -0.234 0.000 3.305 889 R HA -0.125 4.213 4.340 -0.002 0.000 0.268 889 R C -1.113 174.852 176.300 -0.558 0.000 1.087 889 R CA 0.863 56.743 56.100 -0.368 0.000 0.725 889 R CB -2.519 27.616 30.300 -0.276 0.000 1.233 889 R HN 0.603 nan 8.270 nan 0.000 0.416 890 I N -3.086 117.171 120.570 -0.522 0.000 2.910 890 I HA 0.701 4.870 4.170 -0.002 0.000 0.310 890 I C -0.452 175.393 176.117 -0.454 0.000 1.043 890 I CA -1.234 59.742 61.300 -0.540 0.000 1.053 890 I CB 2.098 39.898 38.000 -0.335 0.000 1.242 890 I HN 0.048 nan 8.210 nan 0.000 0.452 891 Y N 0.562 120.852 120.300 -0.017 0.000 2.421 891 Y HA 0.637 5.186 4.550 -0.002 0.000 0.339 891 Y C 0.045 175.939 175.900 -0.010 0.000 0.996 891 Y CA -0.819 57.297 58.100 0.026 0.000 1.046 891 Y CB 2.546 41.054 38.460 0.081 0.000 1.226 891 Y HN 0.767 nan 8.280 nan 0.000 0.445 892 T N 0.009 114.652 114.554 0.149 0.000 2.821 892 T HA 0.210 4.559 4.350 -0.002 0.000 0.306 892 T C 0.281 174.982 174.700 0.001 0.000 1.313 892 T CA -0.601 61.494 62.100 -0.009 0.000 1.012 892 T CB 0.910 69.807 68.868 0.047 0.000 1.298 892 T HN 0.772 nan 8.240 nan 0.000 0.502 893 H N 1.222 120.389 119.070 0.161 0.000 2.541 893 H HA -0.012 4.543 4.556 -0.002 0.000 0.289 893 H C 1.529 176.953 175.328 0.161 0.000 1.054 893 H CA 0.995 57.161 56.048 0.196 0.000 1.250 893 H CB 0.375 30.240 29.762 0.172 0.000 1.369 893 H HN 0.401 nan 8.280 nan 0.000 0.578 894 Q N 0.129 120.054 119.800 0.208 0.000 2.376 894 Q HA -0.006 4.333 4.340 -0.002 0.000 0.206 894 Q C 2.384 178.522 176.000 0.231 0.000 0.921 894 Q CA 0.797 56.695 55.803 0.157 0.000 0.911 894 Q CB 0.183 28.998 28.738 0.128 0.000 1.032 894 Q HN 0.535 nan 8.270 nan 0.000 0.510 895 S N 0.281 116.124 115.700 0.239 0.000 2.414 895 S HA -0.082 4.387 4.470 -0.002 0.000 0.227 895 S C 1.376 176.188 174.600 0.353 0.000 1.022 895 S CA 0.833 59.203 58.200 0.284 0.000 0.958 895 S CB -0.042 63.307 63.200 0.250 0.000 0.797 895 S HN 0.073 nan 8.310 nan 0.000 0.493 896 D N 1.845 122.445 120.400 0.332 0.000 2.149 896 D HA -0.049 4.590 4.640 -0.002 0.000 0.198 896 D C 2.029 178.634 176.300 0.510 0.000 0.990 896 D CA 0.972 55.223 54.000 0.419 0.000 0.839 896 D CB -0.489 40.599 40.800 0.479 0.000 0.948 896 D HN 0.328 nan 8.370 nan 0.000 0.460 897 V N -0.355 119.731 119.914 0.286 0.000 2.407 897 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 897 V C 2.096 178.378 176.094 0.314 0.000 1.055 897 V CA 1.286 63.620 62.300 0.056 0.000 1.049 897 V CB -0.632 31.019 31.823 -0.286 0.000 0.662 897 V HN 0.297 nan 8.190 nan 0.000 0.455 898 W N 1.039 122.473 121.300 0.225 0.000 2.333 898 W HA -0.241 4.417 4.660 -0.002 0.000 0.316 898 W C 2.931 179.701 176.519 0.418 0.000 1.215 898 W CA 2.417 59.969 57.345 0.346 0.000 1.278 898 W CB -0.297 29.343 29.460 0.300 0.000 1.154 898 W HN 0.146 nan 8.180 nan 0.000 0.486 899 S N -0.889 115.237 115.700 0.710 0.000 2.374 899 S HA -0.330 4.138 4.470 -0.002 0.000 0.227 899 S C 1.371 176.290 174.600 0.533 0.000 1.037 899 S CA 1.665 60.228 58.200 0.606 0.000 1.024 899 S CB -1.107 62.374 63.200 0.469 0.000 0.861 899 S HN 0.429 nan 8.310 nan 0.000 0.456 900 Y N 2.421 122.943 120.300 0.370 0.000 2.070 900 Y HA -0.140 4.409 4.550 -0.002 0.000 0.280 900 Y C 2.545 178.575 175.900 0.216 0.000 1.148 900 Y CA 1.491 59.761 58.100 0.282 0.000 1.125 900 Y CB -1.165 37.504 38.460 0.349 0.000 0.975 900 Y HN 0.212 nan 8.280 nan 0.000 0.492 901 G N -0.494 108.412 108.800 0.177 0.000 2.503 901 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.221 901 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.221 901 G C 1.688 176.767 174.900 0.298 0.000 1.131 901 G CA 1.648 46.726 45.100 -0.036 0.000 0.756 901 G HN 0.409 nan 8.290 nan 0.000 0.572 902 V N 0.922 121.122 119.914 0.477 0.000 2.358 902 V HA -0.167 3.952 4.120 -0.002 0.000 0.246 902 V C 3.142 179.433 176.094 0.328 0.000 1.047 902 V CA 2.316 64.832 62.300 0.361 0.000 1.035 902 V CB -0.963 30.902 31.823 0.070 0.000 0.658 902 V HN 0.419 nan 8.190 nan 0.000 0.452 903 T N 0.054 114.775 114.554 0.279 0.000 2.708 903 T HA -0.176 4.173 4.350 -0.002 0.000 0.266 903 T C 1.981 176.718 174.700 0.061 0.000 1.037 903 T CA 1.622 63.847 62.100 0.208 0.000 1.146 903 T CB -0.353 68.570 68.868 0.092 0.000 0.865 903 T HN 0.268 nan 8.240 nan 0.000 0.435 904 V N -0.007 119.841 119.914 -0.111 0.000 2.332 904 V HA -0.186 3.933 4.120 -0.002 0.000 0.248 904 V C 1.998 178.130 176.094 0.063 0.000 1.055 904 V CA 1.609 63.827 62.300 -0.137 0.000 1.038 904 V CB -0.640 31.005 31.823 -0.296 0.000 0.651 904 V HN 0.660 nan 8.190 nan 0.000 0.450 905 W N 0.929 122.239 121.300 0.017 0.000 2.425 905 W HA -0.107 4.553 4.660 -0.000 0.000 0.277 905 W C 2.307 178.831 176.519 0.008 0.000 1.231 905 W CA 1.523 58.906 57.345 0.063 0.000 1.248 905 W CB 0.059 29.625 29.460 0.178 0.000 1.117 905 W HN 0.304 nan 8.180 nan 0.000 0.568 906 E N 0.236 120.577 120.200 0.236 0.000 2.072 906 E HA -0.237 4.112 4.350 -0.002 0.000 0.191 906 E C 2.165 178.702 176.600 -0.105 0.000 0.985 906 E CA 1.699 58.156 56.400 0.095 0.000 0.801 906 E CB -0.637 29.213 29.700 0.251 0.000 0.750 906 E HN 0.344 nan 8.360 nan 0.000 0.452 907 L N -0.037 121.149 121.223 -0.062 0.000 2.046 907 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 907 L C 2.412 179.103 176.870 -0.299 0.000 1.077 907 L CA 0.757 55.558 54.840 -0.065 0.000 0.747 907 L CB -0.278 41.815 42.059 0.058 0.000 0.896 907 L HN 0.177 nan 8.230 nan 0.000 0.432 908 M N -0.223 119.162 119.600 -0.357 0.000 2.549 908 M HA -0.081 4.398 4.480 -0.002 0.000 0.260 908 M C 1.775 177.589 176.300 -0.811 0.000 1.076 908 M CA 1.372 56.364 55.300 -0.512 0.000 1.090 908 M CB -0.629 31.785 32.600 -0.310 0.000 1.418 908 M HN 0.339 nan 8.290 nan 0.000 0.486 909 T N -4.402 109.678 114.554 -0.790 0.000 3.085 909 T HA 0.221 4.570 4.350 -0.002 0.000 0.264 909 T C 0.247 174.749 174.700 -0.330 0.000 1.019 909 T CA -0.485 61.209 62.100 -0.676 0.000 0.910 909 T CB -0.637 67.664 68.868 -0.945 0.000 1.059 909 T HN 0.213 nan 8.240 nan 0.000 0.542 910 F N 1.838 121.721 119.950 -0.111 0.000 2.969 910 F HA -0.026 4.500 4.527 -0.002 0.000 0.273 910 F C 1.372 177.156 175.800 -0.027 0.000 0.986 910 F CA 0.652 58.638 58.000 -0.024 0.000 0.926 910 F CB -2.453 36.545 39.000 -0.003 0.000 0.887 910 F HN 0.621 nan 8.300 nan 0.000 0.816 911 G N -0.400 108.430 108.800 0.050 0.000 2.132 911 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.228 911 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.228 911 G C 0.265 175.218 174.900 0.088 0.000 1.000 911 G CA 0.091 45.244 45.100 0.089 0.000 0.693 911 G HN 0.973 nan 8.290 nan 0.000 0.515 912 S N -0.112 115.592 115.700 0.006 0.000 2.560 912 S HA 0.399 4.868 4.470 -0.002 0.000 0.284 912 S C 0.872 175.592 174.600 0.200 0.000 1.327 912 S CA 0.127 58.349 58.200 0.037 0.000 1.055 912 S CB 0.327 63.427 63.200 -0.166 0.000 0.868 912 S HN 0.383 nan 8.310 nan 0.000 0.506 913 K N 4.908 125.437 120.400 0.215 0.000 2.349 913 K HA 0.271 4.590 4.320 -0.002 0.000 0.288 913 K C -2.377 174.346 176.600 0.206 0.000 1.058 913 K CA -1.580 54.845 56.287 0.229 0.000 0.953 913 K CB 0.461 33.066 32.500 0.175 0.000 0.997 913 K HN 0.443 nan 8.250 nan 0.000 0.477 914 P HA -0.068 nan 4.420 nan 0.000 0.268 914 P C -0.954 176.189 177.300 -0.263 0.000 1.205 914 P CA -0.015 62.848 63.100 -0.394 0.000 0.771 914 P CB 0.122 31.386 31.700 -0.727 0.000 0.858 915 Y N -1.012 119.129 120.300 -0.265 0.000 3.007 915 Y HA -0.268 4.282 4.550 0.000 0.000 0.212 915 Y C 0.688 176.549 175.900 -0.064 0.000 1.180 915 Y CA 0.434 58.432 58.100 -0.171 0.000 1.076 915 Y CB -2.621 35.719 38.460 -0.200 0.000 1.254 915 Y HN 0.361 nan 8.280 nan 0.000 0.534 916 D N 0.531 120.980 120.400 0.082 0.000 2.458 916 D HA 0.371 5.010 4.640 -0.002 0.000 0.243 916 D C 1.277 177.626 176.300 0.080 0.000 1.146 916 D CA 1.878 55.933 54.000 0.091 0.000 0.877 916 D CB 0.727 41.584 40.800 0.094 0.000 1.176 916 D HN 0.611 nan 8.370 nan 0.000 0.461 917 G N 2.855 111.698 108.800 0.072 0.000 2.176 917 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.232 917 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.232 917 G C 0.157 175.083 174.900 0.044 0.000 0.986 917 G CA -0.050 45.083 45.100 0.055 0.000 0.643 917 G HN 0.463 nan 8.290 nan 0.000 0.522 918 I N 2.221 122.820 120.570 0.048 0.000 2.362 918 I HA 0.388 4.557 4.170 -0.002 0.000 0.289 918 I C -1.835 174.288 176.117 0.010 0.000 0.994 918 I CA -2.920 58.390 61.300 0.017 0.000 1.158 918 I CB 0.892 38.890 38.000 -0.003 0.000 1.315 918 I HN -0.092 nan 8.210 nan 0.000 0.451 919 P HA 0.138 nan 4.420 nan 0.000 0.272 919 P C 0.291 177.579 177.300 -0.020 0.000 1.223 919 P CA -0.415 62.685 63.100 0.001 0.000 0.784 919 P CB 0.938 32.637 31.700 -0.002 0.000 0.923 920 A N 1.844 124.662 122.820 -0.003 0.000 2.176 920 A HA 0.071 4.390 4.320 -0.002 0.000 0.214 920 A C 0.916 178.478 177.584 -0.036 0.000 1.327 920 A CA 0.504 52.532 52.037 -0.015 0.000 1.015 920 A CB -1.151 17.864 19.000 0.024 0.000 0.818 920 A HN 0.465 nan 8.150 nan 0.000 0.500 921 S N -1.522 114.151 115.700 -0.044 0.000 2.937 921 S HA 0.227 4.696 4.470 -0.002 0.000 0.252 921 S C 0.580 175.146 174.600 -0.056 0.000 1.022 921 S CA 0.024 58.198 58.200 -0.042 0.000 1.079 921 S CB 0.272 63.457 63.200 -0.025 0.000 1.035 921 S HN 0.719 nan 8.310 nan 0.000 0.594 922 E N 0.208 120.359 120.200 -0.081 0.000 2.679 922 E HA 0.261 4.610 4.350 -0.002 0.000 0.221 922 E C 0.822 177.338 176.600 -0.140 0.000 0.928 922 E CA 0.126 56.472 56.400 -0.089 0.000 1.296 922 E CB 0.235 29.893 29.700 -0.070 0.000 1.235 922 E HN 0.221 nan 8.360 nan 0.000 0.622 923 I N 1.826 122.281 120.570 -0.191 0.000 2.113 923 I HA -0.213 3.956 4.170 -0.002 0.000 0.238 923 I C 1.526 177.512 176.117 -0.218 0.000 1.070 923 I CA 1.573 62.693 61.300 -0.300 0.000 1.332 923 I CB -0.219 37.557 38.000 -0.374 0.000 1.044 923 I HN 0.055 nan 8.210 nan 0.000 0.402 924 S N -0.829 114.773 115.700 -0.163 0.000 3.844 924 S HA 0.157 4.626 4.470 -0.002 0.000 0.193 924 S C 0.807 175.353 174.600 -0.091 0.000 1.255 924 S CA 0.453 58.578 58.200 -0.125 0.000 1.028 924 S CB -0.150 62.988 63.200 -0.104 0.000 1.436 924 S HN 0.514 nan 8.310 nan 0.000 0.442 925 S N 1.199 116.844 115.700 -0.091 0.000 4.987 925 S HA -0.094 4.375 4.470 -0.002 0.000 0.123 925 S C 1.151 175.713 174.600 -0.064 0.000 1.018 925 S CA 0.309 58.469 58.200 -0.067 0.000 1.391 925 S CB -1.381 61.780 63.200 -0.066 0.000 1.576 925 S HN 0.627 nan 8.310 nan 0.000 0.424 926 I N 1.978 122.492 120.570 -0.094 0.000 2.315 926 I HA 0.101 4.269 4.170 -0.002 0.000 0.248 926 I C 2.258 178.335 176.117 -0.067 0.000 1.117 926 I CA 1.226 62.475 61.300 -0.084 0.000 1.404 926 I CB -0.578 37.349 38.000 -0.121 0.000 1.071 926 I HN 0.339 nan 8.210 nan 0.000 0.419 927 L N 1.156 122.326 121.223 -0.090 0.000 2.017 927 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 927 L C 2.836 179.713 176.870 0.012 0.000 1.073 927 L CA 1.792 56.618 54.840 -0.023 0.000 0.745 927 L CB -0.695 41.349 42.059 -0.025 0.000 0.894 927 L HN 0.322 nan 8.230 nan 0.000 0.432 928 E N 0.240 120.433 120.200 -0.011 0.000 2.153 928 E HA -0.234 4.114 4.350 -0.002 0.000 0.194 928 E C 1.811 178.415 176.600 0.006 0.000 0.988 928 E CA 1.006 57.407 56.400 0.001 0.000 0.811 928 E CB -0.092 29.600 29.700 -0.014 0.000 0.746 928 E HN 0.460 nan 8.360 nan 0.000 0.466 929 K N -0.324 120.075 120.400 -0.003 0.000 2.525 929 K HA 0.036 4.355 4.320 -0.002 0.000 0.192 929 K C 0.911 177.520 176.600 0.016 0.000 1.029 929 K CA 0.460 56.749 56.287 0.003 0.000 1.029 929 K CB 0.435 32.932 32.500 -0.006 0.000 0.814 929 K HN 0.264 nan 8.250 nan 0.000 0.503 930 G N 2.003 110.819 108.800 0.027 0.000 2.144 930 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 930 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 930 G C -0.294 174.634 174.900 0.047 0.000 0.988 930 G CA -0.113 45.013 45.100 0.043 0.000 0.659 930 G HN 0.362 nan 8.290 nan 0.000 0.522 931 E N 0.707 120.926 120.200 0.032 0.000 2.338 931 E HA 0.645 4.994 4.350 -0.002 0.000 0.272 931 E C 0.718 177.340 176.600 0.036 0.000 1.029 931 E CA -0.197 56.222 56.400 0.032 0.000 0.872 931 E CB 0.424 30.128 29.700 0.006 0.000 1.015 931 E HN 0.259 nan 8.360 nan 0.000 0.417 932 R N 3.027 123.546 120.500 0.032 0.000 2.836 932 R HA 0.408 4.747 4.340 -0.002 0.000 0.269 932 R C -0.709 175.493 176.300 -0.162 0.000 1.010 932 R CA -1.063 54.994 56.100 -0.071 0.000 0.930 932 R CB 0.670 31.004 30.300 0.057 0.000 1.218 932 R HN 0.622 nan 8.270 nan 0.000 0.473 933 L N 3.954 124.812 121.223 -0.608 0.000 2.514 933 L HA 0.116 4.455 4.340 -0.002 0.000 0.280 933 L C -1.488 175.317 176.870 -0.108 0.000 1.223 933 L CA -0.929 53.440 54.840 -0.786 0.000 0.864 933 L CB 0.094 41.135 42.059 -1.697 0.000 1.118 933 L HN 0.268 nan 8.230 nan 0.000 0.494 934 P HA -0.000 nan 4.420 nan 0.000 0.274 934 P C -1.241 176.222 177.300 0.270 0.000 1.256 934 P CA -0.640 62.587 63.100 0.212 0.000 0.795 934 P CB 0.581 32.371 31.700 0.150 0.000 1.038 935 Q N 1.052 120.661 119.800 -0.317 0.000 2.293 935 Q HA 0.238 4.577 4.340 -0.002 0.000 0.263 935 Q C -2.062 173.796 176.000 -0.236 0.000 1.002 935 Q CA -1.758 53.525 55.803 -0.868 0.000 0.910 935 Q CB -0.008 27.975 28.738 -1.259 0.000 1.185 935 Q HN 0.254 nan 8.270 nan 0.000 0.401 936 P HA 0.070 nan 4.420 nan 0.000 0.271 936 P C -2.304 174.922 177.300 -0.124 0.000 1.218 936 P CA -1.125 61.881 63.100 -0.156 0.000 0.780 936 P CB 0.421 31.946 31.700 -0.292 0.000 0.901 937 P HA -0.122 nan 4.420 nan 0.000 0.218 937 P C 1.203 178.486 177.300 -0.028 0.000 1.149 937 P CA 1.169 64.243 63.100 -0.042 0.000 0.817 937 P CB -0.401 31.295 31.700 -0.006 0.000 0.785 938 I N -4.808 115.744 120.570 -0.029 0.000 3.251 938 I HA 0.063 4.232 4.170 -0.002 0.000 0.277 938 I C 0.293 176.408 176.117 -0.004 0.000 1.268 938 I CA 0.186 61.485 61.300 -0.001 0.000 1.449 938 I CB -0.946 37.068 38.000 0.024 0.000 1.083 938 I HN -0.230 nan 8.210 nan 0.000 0.464 939 C N 3.114 122.400 119.300 -0.022 0.000 2.514 939 C HA 0.420 4.879 4.460 -0.002 0.000 0.392 939 C C 1.425 176.437 174.990 0.038 0.000 1.294 939 C CA -0.323 58.709 59.018 0.024 0.000 1.957 939 C CB 0.091 27.860 27.740 0.048 0.000 2.541 939 C HN 0.590 nan 8.230 nan 0.000 0.569 940 T N 0.860 115.461 114.554 0.079 0.000 2.788 940 T HA 0.214 4.563 4.350 -0.002 0.000 0.287 940 T C 1.243 176.012 174.700 0.115 0.000 1.007 940 T CA -0.521 61.629 62.100 0.083 0.000 1.005 940 T CB 0.503 69.435 68.868 0.106 0.000 1.012 940 T HN 0.454 nan 8.240 nan 0.000 0.530 941 I N 1.179 121.810 120.570 0.102 0.000 2.151 941 I HA -0.157 4.011 4.170 -0.002 0.000 0.243 941 I C 1.750 177.927 176.117 0.101 0.000 1.080 941 I CA 1.777 63.150 61.300 0.122 0.000 1.339 941 I CB -0.914 37.136 38.000 0.083 0.000 1.039 941 I HN 0.810 nan 8.210 nan 0.000 0.409 942 D N -0.506 119.947 120.400 0.088 0.000 2.149 942 D HA -0.212 4.427 4.640 -0.002 0.000 0.194 942 D C 2.261 178.528 176.300 -0.056 0.000 1.001 942 D CA 1.971 55.990 54.000 0.033 0.000 0.849 942 D CB -0.266 40.615 40.800 0.135 0.000 0.939 942 D HN 0.306 nan 8.370 nan 0.000 0.449 943 V N -0.396 119.519 119.914 0.001 0.000 2.273 943 V HA -0.201 3.918 4.120 -0.002 0.000 0.242 943 V C 1.886 177.992 176.094 0.020 0.000 1.035 943 V CA 1.226 63.496 62.300 -0.050 0.000 1.013 943 V CB -0.726 31.129 31.823 0.052 0.000 0.652 943 V HN 0.273 nan 8.190 nan 0.000 0.452 944 Y N -0.153 120.132 120.300 -0.025 0.000 2.283 944 Y HA -0.383 4.165 4.550 -0.003 0.000 0.285 944 Y C 2.509 178.361 175.900 -0.080 0.000 1.176 944 Y CA 2.153 60.245 58.100 -0.014 0.000 1.229 944 Y CB -0.016 38.464 38.460 0.033 0.000 0.975 944 Y HN 0.290 nan 8.280 nan 0.000 0.537 945 M N 0.302 119.818 119.600 -0.139 0.000 2.099 945 M HA -0.147 4.332 4.480 -0.002 0.000 0.262 945 M C 1.817 177.938 176.300 -0.298 0.000 1.067 945 M CA 1.680 56.841 55.300 -0.231 0.000 1.124 945 M CB -0.648 31.880 32.600 -0.120 0.000 1.353 945 M HN 0.326 nan 8.290 nan 0.000 0.410 946 I N -0.608 119.816 120.570 -0.244 0.000 2.118 946 I HA -0.395 3.774 4.170 -0.002 0.000 0.241 946 I C 2.437 178.342 176.117 -0.353 0.000 1.070 946 I CA 1.714 62.879 61.300 -0.225 0.000 1.327 946 I CB -0.573 37.334 38.000 -0.156 0.000 1.034 946 I HN 0.354 nan 8.210 nan 0.000 0.405 947 M N -0.091 119.242 119.600 -0.445 0.000 2.088 947 M HA -0.275 4.203 4.480 -0.002 0.000 0.256 947 M C 2.447 177.864 176.300 -1.472 0.000 1.071 947 M CA 1.964 56.703 55.300 -0.936 0.000 1.097 947 M CB -0.518 31.609 32.600 -0.789 0.000 1.315 947 M HN 0.116 nan 8.290 nan 0.000 0.406 948 V N 0.384 119.674 119.914 -1.040 0.000 2.324 948 V HA -0.318 3.801 4.120 -0.002 0.000 0.250 948 V C 2.113 177.917 176.094 -0.483 0.000 1.060 948 V CA 1.924 63.827 62.300 -0.662 0.000 1.042 948 V CB -0.701 30.838 31.823 -0.472 0.000 0.650 948 V HN 0.464 nan 8.190 nan 0.000 0.450 949 K N -1.146 118.994 120.400 -0.432 0.000 2.283 949 K HA -0.122 4.197 4.320 -0.002 0.000 0.202 949 K C 1.980 178.388 176.600 -0.320 0.000 1.048 949 K CA 1.386 57.502 56.287 -0.285 0.000 0.948 949 K CB -0.352 32.017 32.500 -0.218 0.000 0.742 949 K HN 0.457 nan 8.250 nan 0.000 0.458 950 C N -0.111 118.865 119.300 -0.540 0.000 2.500 950 C HA -0.010 4.449 4.460 -0.002 0.000 0.273 950 C C 0.808 175.399 174.990 -0.666 0.000 1.428 950 C CA -0.101 58.593 59.018 -0.540 0.000 1.766 950 C CB -0.725 26.639 27.740 -0.626 0.000 1.817 950 C HN 0.564 nan 8.230 nan 0.000 0.543 951 W N -0.806 120.086 121.300 -0.680 0.000 2.506 951 W HA 0.422 5.082 4.660 0.000 0.000 0.394 951 W C 0.018 176.364 176.519 -0.288 0.000 0.920 951 W CA -1.264 55.453 57.345 -1.047 0.000 2.221 951 W CB -0.913 27.938 29.460 -1.015 0.000 1.197 951 W HN 0.090 nan 8.180 nan 0.000 0.627 952 M N 0.719 120.331 119.600 0.019 0.000 2.239 952 M HA 0.066 4.545 4.480 -0.002 0.000 0.348 952 M C 1.555 177.993 176.300 0.231 0.000 1.239 952 M CA 0.019 55.378 55.300 0.099 0.000 1.114 952 M CB 0.608 33.228 32.600 0.033 0.000 1.641 952 M HN -0.001 nan 8.290 nan 0.000 0.453 953 I N 0.849 121.537 120.570 0.196 0.000 2.127 953 I HA -0.229 3.939 4.170 -0.002 0.000 0.241 953 I C 0.850 177.059 176.117 0.155 0.000 1.075 953 I CA 1.100 62.519 61.300 0.197 0.000 1.334 953 I CB -0.181 37.894 38.000 0.126 0.000 1.040 953 I HN 0.641 nan 8.210 nan 0.000 0.405 954 D N 1.243 121.706 120.400 0.104 0.000 2.349 954 D HA 0.109 4.747 4.640 -0.002 0.000 0.266 954 D C 1.034 177.389 176.300 0.092 0.000 1.293 954 D CA 0.500 54.545 54.000 0.075 0.000 0.926 954 D CB 1.295 42.123 40.800 0.047 0.000 1.090 954 D HN 0.242 nan 8.370 nan 0.000 0.502 955 A N 4.703 127.584 122.820 0.100 0.000 1.884 955 A HA -0.254 4.065 4.320 -0.002 0.000 0.219 955 A C 1.756 179.387 177.584 0.078 0.000 1.197 955 A CA 1.710 53.815 52.037 0.112 0.000 0.637 955 A CB -0.307 18.750 19.000 0.095 0.000 0.827 955 A HN 0.646 nan 8.150 nan 0.000 0.450 956 D N -0.469 119.962 120.400 0.052 0.000 2.310 956 D HA -0.017 4.621 4.640 -0.002 0.000 0.212 956 D C 1.930 178.240 176.300 0.017 0.000 0.965 956 D CA 1.147 55.167 54.000 0.033 0.000 0.879 956 D CB -0.107 40.709 40.800 0.027 0.000 0.921 956 D HN 0.410 nan 8.370 nan 0.000 0.510 957 S N 0.095 115.807 115.700 0.020 0.000 2.470 957 S HA 0.022 4.491 4.470 -0.002 0.000 0.225 957 S C 0.919 175.508 174.600 -0.018 0.000 1.006 957 S CA 0.014 58.215 58.200 0.002 0.000 0.934 957 S CB 0.433 63.638 63.200 0.008 0.000 0.778 957 S HN 0.249 nan 8.310 nan 0.000 0.517 958 R N 1.872 122.365 120.500 -0.011 0.000 2.734 958 R HA 0.178 4.517 4.340 -0.002 0.000 0.266 958 R C -2.648 173.601 176.300 -0.085 0.000 1.044 958 R CA -1.376 54.693 56.100 -0.051 0.000 1.128 958 R CB -0.817 29.474 30.300 -0.016 0.000 1.010 958 R HN 0.079 nan 8.270 nan 0.000 0.461 959 P HA -0.082 nan 4.420 nan 0.000 0.269 959 P C -0.465 176.707 177.300 -0.212 0.000 1.205 959 P CA 0.552 63.560 63.100 -0.153 0.000 0.780 959 P CB 0.485 32.083 31.700 -0.170 0.000 0.858 960 K N 0.888 121.174 120.400 -0.192 0.000 2.221 960 K HA 0.303 4.622 4.320 -0.002 0.000 0.243 960 K C 1.126 177.578 176.600 -0.246 0.000 0.968 960 K CA -0.580 55.575 56.287 -0.219 0.000 0.846 960 K CB 0.769 33.217 32.500 -0.088 0.000 1.141 960 K HN 0.304 nan 8.250 nan 0.000 0.434 961 F N 1.686 121.581 119.950 -0.091 0.000 2.171 961 F HA -0.193 4.333 4.527 -0.002 0.000 0.300 961 F C 2.538 178.280 175.800 -0.097 0.000 1.090 961 F CA 1.095 59.007 58.000 -0.145 0.000 1.293 961 F CB -0.129 38.779 39.000 -0.154 0.000 1.013 961 F HN 0.580 nan 8.300 nan 0.000 0.486 962 R N 1.610 122.171 120.500 0.102 0.000 2.112 962 R HA -0.266 4.072 4.340 -0.002 0.000 0.242 962 R C 1.786 178.106 176.300 0.033 0.000 1.137 962 R CA 2.212 58.343 56.100 0.052 0.000 0.944 962 R CB -1.561 28.755 30.300 0.026 0.000 0.857 962 R HN 0.497 nan 8.270 nan 0.000 0.435 963 E N 0.791 120.995 120.200 0.007 0.000 2.274 963 E HA -0.121 4.228 4.350 -0.002 0.000 0.194 963 E C 1.989 178.598 176.600 0.015 0.000 0.996 963 E CA 0.492 56.890 56.400 -0.003 0.000 0.840 963 E CB -0.129 29.554 29.700 -0.028 0.000 0.772 963 E HN 0.245 nan 8.360 nan 0.000 0.491 964 L N 1.358 122.598 121.223 0.029 0.000 2.141 964 L HA -0.055 4.284 4.340 -0.002 0.000 0.209 964 L C 2.173 179.178 176.870 0.225 0.000 1.094 964 L CA 1.258 56.171 54.840 0.121 0.000 0.763 964 L CB -0.297 41.764 42.059 0.003 0.000 0.908 964 L HN 0.210 nan 8.230 nan 0.000 0.437 965 I N -0.630 120.016 120.570 0.127 0.000 2.110 965 I HA -0.280 3.889 4.170 -0.002 0.000 0.236 965 I C 2.376 178.556 176.117 0.104 0.000 1.068 965 I CA 1.411 62.783 61.300 0.119 0.000 1.333 965 I CB -0.525 37.516 38.000 0.069 0.000 1.054 965 I HN 0.247 nan 8.210 nan 0.000 0.402 966 I N 0.278 120.882 120.570 0.057 0.000 2.381 966 I HA -0.290 3.879 4.170 -0.002 0.000 0.255 966 I C 2.194 178.313 176.117 0.003 0.000 1.140 966 I CA 1.892 63.207 61.300 0.025 0.000 1.404 966 I CB -0.818 37.187 38.000 0.008 0.000 1.075 966 I HN 0.275 nan 8.210 nan 0.000 0.433 967 E N 0.744 120.948 120.200 0.007 0.000 2.060 967 E HA -0.062 4.287 4.350 -0.002 0.000 0.189 967 E C 1.841 178.341 176.600 -0.166 0.000 0.974 967 E CA 1.222 57.562 56.400 -0.100 0.000 0.808 967 E CB -0.435 29.193 29.700 -0.120 0.000 0.768 967 E HN 0.497 nan 8.360 nan 0.000 0.453 968 F N 0.167 120.084 119.950 -0.055 0.000 2.416 968 F HA 0.069 4.594 4.527 -0.002 0.000 0.296 968 F C 2.403 178.176 175.800 -0.046 0.000 1.099 968 F CA 0.729 58.697 58.000 -0.053 0.000 1.427 968 F CB 0.109 39.122 39.000 0.022 0.000 1.079 968 F HN 0.009 nan 8.300 nan 0.000 0.536 969 S N -0.091 115.688 115.700 0.133 0.000 2.368 969 S HA -0.213 4.256 4.470 -0.002 0.000 0.224 969 S C 2.051 176.668 174.600 0.029 0.000 1.029 969 S CA 1.145 59.389 58.200 0.073 0.000 0.988 969 S CB -0.245 62.989 63.200 0.057 0.000 0.838 969 S HN 0.297 nan 8.310 nan 0.000 0.462 970 K N 1.056 121.449 120.400 -0.011 0.000 2.074 970 K HA -0.058 4.261 4.320 -0.002 0.000 0.209 970 K C 1.907 178.491 176.600 -0.026 0.000 1.048 970 K CA 1.433 57.703 56.287 -0.028 0.000 0.926 970 K CB -0.196 32.263 32.500 -0.068 0.000 0.713 970 K HN 0.321 nan 8.250 nan 0.000 0.444 971 M N -0.193 119.328 119.600 -0.131 0.000 2.557 971 M HA -0.009 4.470 4.480 -0.002 0.000 0.259 971 M C 1.904 178.260 176.300 0.094 0.000 1.086 971 M CA 0.797 56.012 55.300 -0.143 0.000 1.096 971 M CB 0.195 32.471 32.600 -0.540 0.000 1.424 971 M HN 0.250 nan 8.290 nan 0.000 0.488 972 A N 0.450 123.310 122.820 0.067 0.000 2.123 972 A HA -0.016 4.302 4.320 -0.002 0.000 0.214 972 A C 2.079 179.704 177.584 0.067 0.000 1.152 972 A CA 0.742 52.822 52.037 0.073 0.000 0.728 972 A CB -0.300 18.732 19.000 0.055 0.000 0.814 972 A HN 0.421 nan 8.150 nan 0.000 0.464 973 R N -0.810 119.733 120.500 0.072 0.000 2.193 973 R HA 0.012 4.351 4.340 -0.002 0.000 0.213 973 R C -0.219 176.127 176.300 0.075 0.000 1.055 973 R CA 1.049 57.187 56.100 0.063 0.000 0.995 973 R CB 0.133 30.465 30.300 0.054 0.000 0.893 973 R HN 0.253 nan 8.270 nan 0.000 0.459 974 D N -0.882 119.596 120.400 0.130 0.000 2.772 974 D HA 0.187 4.826 4.640 -0.002 0.000 0.326 974 D C -2.108 174.264 176.300 0.121 0.000 1.207 974 D CA -2.248 51.808 54.000 0.094 0.000 0.777 974 D CB 1.036 41.863 40.800 0.045 0.000 1.169 974 D HN -0.214 nan 8.370 nan 0.000 0.506 975 P HA -0.207 nan 4.420 nan 0.000 0.214 975 P C 1.099 178.430 177.300 0.050 0.000 1.169 975 P CA 1.540 64.708 63.100 0.114 0.000 0.908 975 P CB 0.349 32.088 31.700 0.065 0.000 0.791 976 Q N -1.297 118.497 119.800 -0.009 0.000 2.439 976 Q HA -0.110 4.228 4.340 -0.002 0.000 0.211 976 Q C 2.135 178.068 176.000 -0.111 0.000 0.978 976 Q CA 0.912 56.691 55.803 -0.041 0.000 0.897 976 Q CB -0.642 28.073 28.738 -0.039 0.000 0.956 976 Q HN 0.234 nan 8.270 nan 0.000 0.483 977 R N -0.852 119.512 120.500 -0.227 0.000 2.193 977 R HA -0.079 4.260 4.340 -0.002 0.000 0.213 977 R C 0.603 176.524 176.300 -0.632 0.000 1.055 977 R CA 0.989 56.805 56.100 -0.473 0.000 0.995 977 R CB 0.250 30.142 30.300 -0.679 0.000 0.893 977 R HN 0.287 nan 8.270 nan 0.000 0.459 978 Y N -0.934 119.357 120.300 -0.014 0.000 2.444 978 Y HA 0.358 4.906 4.550 -0.002 0.000 0.252 978 Y C -0.078 175.820 175.900 -0.004 0.000 1.091 978 Y CA -0.176 57.914 58.100 -0.017 0.000 1.276 978 Y CB 0.907 39.348 38.460 -0.031 0.000 1.170 978 Y HN -0.140 nan 8.280 nan 0.000 0.517 979 L N 0.522 121.809 121.223 0.106 0.000 2.438 979 L HA 0.558 4.897 4.340 -0.002 0.000 0.270 979 L C -1.312 175.580 176.870 0.037 0.000 0.972 979 L CA -0.885 53.999 54.840 0.073 0.000 0.831 979 L CB 2.654 44.763 42.059 0.083 0.000 1.273 979 L HN -0.405 nan 8.230 nan 0.000 0.405 980 V N 4.836 124.767 119.914 0.030 0.000 2.294 980 V HA 0.487 4.606 4.120 -0.002 0.000 0.272 980 V C -0.168 175.949 176.094 0.038 0.000 1.027 980 V CA -0.168 62.143 62.300 0.019 0.000 0.823 980 V CB 1.047 32.873 31.823 0.005 0.000 1.030 980 V HN 0.487 nan 8.190 nan 0.000 0.457 981 I N 3.514 124.109 120.570 0.042 0.000 2.478 981 I HA 0.356 4.525 4.170 -0.002 0.000 0.287 981 I C 0.181 176.308 176.117 0.017 0.000 1.042 981 I CA -0.603 60.732 61.300 0.057 0.000 1.067 981 I CB 2.125 40.191 38.000 0.110 0.000 1.233 981 I HN 0.472 nan 8.210 nan 0.000 0.431 982 Q N 5.258 125.060 119.800 0.004 0.000 2.426 982 Q HA 0.382 4.721 4.340 -0.002 0.000 0.253 982 Q C 0.278 176.261 176.000 -0.028 0.000 1.313 982 Q CA 0.013 55.808 55.803 -0.014 0.000 0.902 982 Q CB 0.056 28.783 28.738 -0.018 0.000 1.563 982 Q HN 0.902 nan 8.270 nan 0.000 0.517 983 G N 2.115 110.897 108.800 -0.029 0.000 2.226 983 G HA2 0.071 4.030 3.960 -0.002 0.000 0.257 983 G HA3 0.071 4.030 3.960 -0.002 0.000 0.257 983 G C -0.792 174.081 174.900 -0.045 0.000 1.732 983 G CA -0.607 44.468 45.100 -0.042 0.000 0.914 983 G HN 0.574 nan 8.290 nan 0.000 0.742 984 D N 0.491 120.861 120.400 -0.051 0.000 2.530 984 D HA 0.033 4.672 4.640 -0.002 0.000 0.290 984 D C 1.023 177.288 176.300 -0.058 0.000 1.398 984 D CA 0.259 54.227 54.000 -0.053 0.000 0.848 984 D CB 0.305 41.082 40.800 -0.038 0.000 1.279 984 D HN 0.494 nan 8.370 nan 0.000 0.483 985 E N 1.751 121.914 120.200 -0.061 0.000 2.122 985 E HA -0.025 4.324 4.350 -0.002 0.000 0.190 985 E C 1.763 178.309 176.600 -0.091 0.000 0.977 985 E CA 0.223 56.585 56.400 -0.064 0.000 0.820 985 E CB -0.217 29.451 29.700 -0.053 0.000 0.770 985 E HN -0.049 nan 8.360 nan 0.000 0.462 986 R N -0.020 120.415 120.500 -0.109 0.000 2.324 986 R HA -0.379 3.960 4.340 -0.002 0.000 0.193 986 R C 1.417 177.606 176.300 -0.185 0.000 0.998 986 R CA 2.338 58.345 56.100 -0.156 0.000 0.222 986 R CB -1.489 28.693 30.300 -0.197 0.000 0.607 986 R HN 0.347 nan 8.270 nan 0.000 0.227 987 M N -1.553 117.901 119.600 -0.243 0.000 2.770 987 M HA -0.379 4.099 4.480 -0.002 0.000 0.136 987 M C 1.130 177.310 176.300 -0.200 0.000 0.711 987 M CA 3.240 58.408 55.300 -0.220 0.000 0.513 987 M CB -2.615 29.923 32.600 -0.102 0.000 1.907 987 M HN 0.963 nan 8.290 nan 0.000 0.267 988 H N -3.659 115.292 119.070 -0.199 0.000 1.452 988 H HA 0.031 4.586 4.556 -0.002 0.000 0.090 988 H C 0.535 175.800 175.328 -0.105 0.000 2.756 988 H CA 2.570 58.519 56.048 -0.165 0.000 1.901 988 H CB -1.442 28.243 29.762 -0.129 0.000 2.257 988 H HN 2.049 nan 8.280 nan 0.000 0.961 989 L N -0.689 120.475 121.223 -0.099 0.000 2.488 989 L HA 0.634 4.973 4.340 -0.002 0.000 0.250 989 L C -1.182 175.681 176.870 -0.012 0.000 1.280 989 L CA -0.238 54.574 54.840 -0.047 0.000 0.929 989 L CB 0.210 42.236 42.059 -0.055 0.000 1.200 989 L HN 0.745 nan 8.230 nan 0.000 0.495 990 P HA -0.074 nan 4.420 nan 0.000 0.221 990 P C 2.207 179.524 177.300 0.027 0.000 1.145 990 P CA 1.984 65.109 63.100 0.042 0.000 0.795 990 P CB 0.365 32.122 31.700 0.095 0.000 0.775 991 S N -0.339 115.383 115.700 0.037 0.000 2.374 991 S HA -0.122 4.347 4.470 -0.002 0.000 0.227 991 S C 1.242 175.887 174.600 0.075 0.000 1.037 991 S CA 2.520 60.751 58.200 0.052 0.000 1.024 991 S CB -2.266 60.959 63.200 0.041 0.000 0.861 991 S HN 0.293 nan 8.310 nan 0.000 0.456 992 P HA 0.544 nan 4.420 nan 0.000 0.245 992 P C 0.849 178.183 177.300 0.055 0.000 1.146 992 P CA 1.971 65.142 63.100 0.119 0.000 0.923 992 P CB -0.133 31.638 31.700 0.120 0.000 1.081 993 T N 0.357 114.878 114.554 -0.056 0.000 4.210 993 T HA -0.189 4.160 4.350 -0.002 0.000 0.329 993 T C 0.236 174.895 174.700 -0.067 0.000 0.793 993 T CA 0.975 62.964 62.100 -0.185 0.000 1.935 993 T CB -2.785 65.753 68.868 -0.550 0.000 1.918 993 T HN 0.482 nan 8.240 nan 0.000 0.875 994 D N 0.751 121.237 120.400 0.144 0.000 2.622 994 D HA 0.483 5.121 4.640 -0.002 0.000 0.227 994 D C 0.753 177.256 176.300 0.339 0.000 1.159 994 D CA 1.787 55.960 54.000 0.289 0.000 0.865 994 D CB 0.378 41.304 40.800 0.210 0.000 1.207 994 D HN 1.193 nan 8.370 nan 0.000 0.492 995 S N -0.376 115.539 115.700 0.357 0.000 2.548 995 S HA 0.589 5.058 4.470 -0.002 0.000 0.276 995 S C 1.057 175.791 174.600 0.224 0.000 1.129 995 S CA -0.257 58.107 58.200 0.274 0.000 0.931 995 S CB 0.599 64.061 63.200 0.436 0.000 1.068 995 S HN 0.442 nan 8.310 nan 0.000 0.480 996 N N 0.730 119.510 118.700 0.132 0.000 2.334 996 N HA -0.125 4.614 4.740 -0.002 0.000 0.187 996 N C 1.564 177.165 175.510 0.151 0.000 1.016 996 N CA 2.126 55.242 53.050 0.110 0.000 0.879 996 N CB -0.640 37.888 38.487 0.068 0.000 0.965 996 N HN 0.805 nan 8.380 nan 0.000 0.438 997 F N 0.833 120.826 119.950 0.071 0.000 2.098 997 F HA 0.005 4.531 4.527 -0.002 0.000 0.294 997 F C 2.937 178.782 175.800 0.074 0.000 1.107 997 F CA 2.276 60.319 58.000 0.071 0.000 1.234 997 F CB -0.755 38.295 39.000 0.082 0.000 1.002 997 F HN 0.427 nan 8.300 nan 0.000 0.472 998 Y N 0.255 120.796 120.300 0.401 0.000 2.315 998 Y HA -0.185 4.364 4.550 -0.002 0.000 0.288 998 Y C 2.592 178.544 175.900 0.085 0.000 1.154 998 Y CA 2.039 60.285 58.100 0.245 0.000 1.229 998 Y CB -1.178 37.514 38.460 0.387 0.000 0.980 998 Y HN 0.265 nan 8.280 nan 0.000 0.540 999 R N -0.199 120.353 120.500 0.088 0.000 2.062 999 R HA 0.020 4.359 4.340 -0.002 0.000 0.229 999 R C 2.875 179.156 176.300 -0.031 0.000 1.128 999 R CA 1.167 57.290 56.100 0.039 0.000 0.960 999 R CB -0.454 29.880 30.300 0.056 0.000 0.855 999 R HN 0.567 nan 8.270 nan 0.000 0.432 1000 A N 1.082 123.851 122.820 -0.086 0.000 1.873 1000 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 1000 A C 2.709 180.192 177.584 -0.169 0.000 1.193 1000 A CA 2.283 54.235 52.037 -0.142 0.000 0.629 1000 A CB -1.447 17.423 19.000 -0.216 0.000 0.826 1000 A HN 0.335 nan 8.150 nan 0.000 0.447 1001 L N -1.265 119.807 121.223 -0.251 0.000 1.971 1001 L HA -0.037 4.301 4.340 -0.002 0.000 0.215 1001 L C 2.054 178.867 176.870 -0.095 0.000 1.072 1001 L CA 2.193 56.918 54.840 -0.192 0.000 0.758 1001 L CB -1.674 40.263 42.059 -0.204 0.000 0.889 1001 L HN 0.538 nan 8.230 nan 0.000 0.433 1002 M N 1.860 121.422 119.600 -0.064 0.000 3.593 1002 M HA 0.356 4.834 4.480 -0.002 0.000 0.204 1002 M C 0.316 176.599 176.300 -0.028 0.000 1.569 1002 M CA 0.748 56.029 55.300 -0.032 0.000 1.694 1002 M CB -1.869 30.727 32.600 -0.006 0.000 1.149 1002 M HN 0.752 nan 8.290 nan 0.000 0.552 1003 D N 0.199 120.577 120.400 -0.037 0.000 3.171 1003 D HA 0.516 5.154 4.640 -0.002 0.000 0.240 1003 D C -0.187 176.095 176.300 -0.030 0.000 1.432 1003 D CA 0.322 54.305 54.000 -0.029 0.000 0.892 1003 D CB 0.167 40.949 40.800 -0.031 0.000 1.499 1003 D HN 0.597 nan 8.370 nan 0.000 0.597 1004 E N 0.000 120.185 120.200 -0.025 0.000 2.725 1004 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 1004 E CA 0.000 nan 56.400 nan 0.000 0.976 1004 E CB 0.000 nan 29.700 nan 0.000 0.812 1004 E HN 0.000 nan 8.360 nan 0.000 0.440