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 2j5f_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 EXXXXXXXXK VPIKWMALES ILHRIYTHQS DATA SEQUENCE DVWSYGVTVW ELMTFGSKPY DGIPASEISS ILEKGERLPQ PPICTIDVYM DATA SEQUENCE IMVKCWMIDA DSRPKFRELI IEFSKMARDP QRYLVIQGDE RMHLPSPXXX DATA SEQUENCE XXXXXLMDEE DMDDVVDADE YLIPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 696 G HA2 0.000 nan 3.960 nan 0.000 0.244 696 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 696 G C 0.000 174.911 174.900 0.018 0.000 0.946 696 G CA 0.000 45.113 45.100 0.021 0.000 0.502 697 E N -0.343 119.867 120.200 0.016 0.000 2.703 697 E HA 0.428 4.779 4.350 0.001 0.000 0.214 697 E C 0.377 176.985 176.600 0.014 0.000 0.944 697 E CA 0.182 56.591 56.400 0.014 0.000 1.299 697 E CB 1.598 31.305 29.700 0.012 0.000 1.189 697 E HN 0.489 nan 8.360 nan 0.000 0.597 698 A N 2.897 125.724 122.820 0.013 0.000 2.366 698 A HA 0.395 4.715 4.320 0.001 0.000 0.272 698 A C -2.114 175.479 177.584 0.015 0.000 1.135 698 A CA -1.070 50.973 52.037 0.011 0.000 0.804 698 A CB -0.211 18.792 19.000 0.005 0.000 1.064 698 A HN -0.028 nan 8.150 nan 0.000 0.499 699 P HA -0.050 nan 4.420 nan 0.000 0.261 699 P C -0.512 176.796 177.300 0.014 0.000 1.183 699 P CA 0.212 63.323 63.100 0.018 0.000 0.761 699 P CB 0.130 31.838 31.700 0.013 0.000 0.785 700 N N 3.001 121.714 118.700 0.023 0.000 2.602 700 N HA 0.035 4.775 4.740 0.001 0.000 0.238 700 N C 0.052 175.551 175.510 -0.018 0.000 1.084 700 N CA -0.365 52.684 53.050 -0.002 0.000 0.952 700 N CB 0.175 38.665 38.487 0.005 0.000 1.244 700 N HN 0.317 nan 8.380 nan 0.000 0.512 701 Q N 1.981 121.769 119.800 -0.020 0.000 2.414 701 Q HA 0.195 4.536 4.340 0.001 0.000 0.286 701 Q C 0.011 175.990 176.000 -0.036 0.000 0.941 701 Q CA -0.439 55.352 55.803 -0.019 0.000 0.951 701 Q CB 0.571 29.303 28.738 -0.009 0.000 1.188 701 Q HN 0.500 nan 8.270 nan 0.000 0.418 702 A N 1.244 124.022 122.820 -0.069 0.000 2.440 702 A HA 0.303 4.624 4.320 0.001 0.000 0.251 702 A C 0.017 177.564 177.584 -0.061 0.000 1.089 702 A CA -0.464 51.525 52.037 -0.081 0.000 0.779 702 A CB 0.276 19.189 19.000 -0.144 0.000 1.022 702 A HN 0.536 nan 8.150 nan 0.000 0.492 703 L N 2.536 123.736 121.223 -0.040 0.000 2.360 703 L HA 0.279 4.619 4.340 0.001 0.000 0.276 703 L C -0.144 176.710 176.870 -0.028 0.000 1.121 703 L CA -0.546 54.281 54.840 -0.022 0.000 0.845 703 L CB 0.292 42.349 42.059 -0.003 0.000 1.143 703 L HN 0.635 nan 8.230 nan 0.000 0.452 704 L N 5.039 126.250 121.223 -0.021 0.000 2.257 704 L HA 0.395 4.735 4.340 0.001 0.000 0.290 704 L C 0.031 176.902 176.870 0.001 0.000 1.044 704 L CA -0.011 54.818 54.840 -0.019 0.000 0.810 704 L CB 0.975 43.028 42.059 -0.010 0.000 1.193 704 L HN 0.576 nan 8.230 nan 0.000 0.425 705 R N 5.237 125.739 120.500 0.002 0.000 2.346 705 R HA 0.582 4.923 4.340 0.001 0.000 0.311 705 R C -1.083 175.223 176.300 0.009 0.000 0.983 705 R CA -0.667 55.447 56.100 0.023 0.000 0.880 705 R CB 0.752 31.083 30.300 0.053 0.000 1.100 705 R HN 0.598 nan 8.270 nan 0.000 0.453 706 I N 6.234 126.820 120.570 0.026 0.000 2.359 706 I HA 0.330 4.501 4.170 0.001 0.000 0.294 706 I C -0.202 175.935 176.117 0.033 0.000 0.987 706 I CA -0.797 60.516 61.300 0.021 0.000 1.225 706 I CB 1.186 39.199 38.000 0.021 0.000 1.366 706 I HN 0.589 nan 8.210 nan 0.000 0.466 707 L N 5.387 126.627 121.223 0.027 0.000 2.381 707 L HA 0.522 4.862 4.340 0.001 0.000 0.268 707 L C -0.073 176.775 176.870 -0.037 0.000 0.997 707 L CA -1.047 53.808 54.840 0.024 0.000 0.818 707 L CB 1.988 44.062 42.059 0.025 0.000 1.310 707 L HN 0.461 nan 8.230 nan 0.000 0.416 708 K N 0.946 121.259 120.400 -0.145 0.000 2.205 708 K HA 0.142 4.462 4.320 0.001 0.000 0.279 708 K C 0.554 176.899 176.600 -0.424 0.000 1.027 708 K CA -0.451 55.723 56.287 -0.188 0.000 0.932 708 K CB 1.819 34.241 32.500 -0.130 0.000 1.032 708 K HN 0.499 nan 8.250 nan 0.000 0.466 709 E N 1.481 121.547 120.200 -0.223 0.000 2.169 709 E HA -0.266 4.084 4.350 0.001 0.000 0.202 709 E C 1.433 177.860 176.600 -0.289 0.000 1.016 709 E CA 2.368 58.662 56.400 -0.177 0.000 0.817 709 E CB -0.004 29.675 29.700 -0.036 0.000 0.736 709 E HN 0.780 nan 8.360 nan 0.000 0.462 710 T N -2.408 112.007 114.554 -0.232 0.000 3.098 710 T HA -0.059 4.292 4.350 0.001 0.000 0.266 710 T C 1.367 175.941 174.700 -0.211 0.000 1.145 710 T CA 1.094 63.092 62.100 -0.169 0.000 1.092 710 T CB -0.117 68.689 68.868 -0.102 0.000 0.908 710 T HN 0.217 nan 8.240 nan 0.000 0.526 711 E N -0.006 119.945 120.200 -0.415 0.000 2.478 711 E HA 0.186 4.537 4.350 0.001 0.000 0.194 711 E C -0.612 175.929 176.600 -0.099 0.000 1.045 711 E CA 0.017 56.261 56.400 -0.260 0.000 0.868 711 E CB 0.107 29.742 29.700 -0.108 0.000 0.885 711 E HN 0.697 nan 8.360 nan 0.000 0.505 712 F N 1.381 121.417 119.950 0.144 0.000 2.307 712 F HA 0.335 4.862 4.527 0.001 0.000 0.369 712 F C 0.332 176.164 175.800 0.054 0.000 1.076 712 F CA -1.345 56.724 58.000 0.116 0.000 1.149 712 F CB 0.563 39.594 39.000 0.052 0.000 1.410 712 F HN -0.404 nan 8.300 nan 0.000 0.481 713 K N 2.110 122.623 120.400 0.187 0.000 2.138 713 K HA 0.359 4.679 4.320 0.001 0.000 0.251 713 K C -0.046 176.616 176.600 0.104 0.000 1.015 713 K CA -0.825 55.523 56.287 0.102 0.000 0.917 713 K CB 0.379 32.912 32.500 0.055 0.000 1.021 713 K HN 0.353 nan 8.250 nan 0.000 0.485 714 K N -0.270 120.169 120.400 0.066 0.000 5.469 714 K HA -0.174 4.146 4.320 0.001 0.000 0.570 714 K C -0.701 175.936 176.600 0.062 0.000 2.578 714 K CA 1.034 57.354 56.287 0.054 0.000 2.028 714 K CB -0.263 32.264 32.500 0.044 0.000 2.378 714 K HN 0.516 nan 8.250 nan 0.000 0.291 715 I N 0.386 120.985 120.570 0.047 0.000 2.771 715 I HA 0.337 4.507 4.170 0.001 0.000 0.291 715 I C -1.084 175.076 176.117 0.073 0.000 1.527 715 I CA -0.744 60.583 61.300 0.046 0.000 1.024 715 I CB 2.127 40.124 38.000 -0.005 0.000 1.388 715 I HN 0.607 nan 8.210 nan 0.000 0.447 716 K N 2.376 122.851 120.400 0.125 0.000 2.568 716 K HA 0.532 4.852 4.320 0.001 0.000 0.273 716 K C -1.036 175.670 176.600 0.177 0.000 0.951 716 K CA -0.600 55.765 56.287 0.129 0.000 0.854 716 K CB 2.535 35.072 32.500 0.061 0.000 1.424 716 K HN 0.331 nan 8.250 nan 0.000 0.427 717 V N 3.431 123.411 119.914 0.110 0.000 2.775 717 V HA 0.298 4.419 4.120 0.001 0.000 0.299 717 V C 0.023 176.050 176.094 -0.111 0.000 1.062 717 V CA 0.130 62.373 62.300 -0.094 0.000 1.063 717 V CB 0.815 32.554 31.823 -0.140 0.000 0.994 717 V HN 0.775 nan 8.190 nan 0.000 0.483 718 L N 4.366 125.472 121.223 -0.195 0.000 2.902 718 L HA 0.622 4.962 4.340 0.001 0.000 0.254 718 L C 0.620 177.420 176.870 -0.117 0.000 1.115 718 L CA 0.733 55.504 54.840 -0.114 0.000 0.947 718 L CB 0.983 42.991 42.059 -0.085 0.000 1.369 718 L HN 0.853 nan 8.230 nan 0.000 0.538 719 G N -1.052 107.633 108.800 -0.192 0.000 2.519 719 G HA2 0.436 4.397 3.960 0.001 0.000 0.292 719 G HA3 0.436 4.397 3.960 0.001 0.000 0.292 719 G C -1.790 172.958 174.900 -0.254 0.000 1.507 719 G CA 0.138 45.153 45.100 -0.143 0.000 0.806 719 G HN -0.094 nan 8.290 nan 0.000 0.523 720 S N -1.705 113.857 115.700 -0.230 0.000 2.597 720 S HA 0.755 5.225 4.470 0.001 0.000 0.274 720 S C -0.095 174.271 174.600 -0.391 0.000 1.132 720 S CA 0.651 58.618 58.200 -0.389 0.000 0.835 720 S CB 1.226 64.255 63.200 -0.285 0.000 1.092 720 S HN 2.427 nan 8.310 nan 0.000 0.457 721 G N 0.559 108.964 108.800 -0.658 0.000 5.413 721 G HA2 0.579 4.539 3.960 0.001 0.000 0.206 721 G HA3 0.579 4.539 3.960 0.001 0.000 0.206 721 G C 0.704 175.476 174.900 -0.213 0.000 0.794 721 G CA 1.027 45.954 45.100 -0.289 0.000 0.751 721 G HN 1.947 nan 8.290 nan 0.000 0.334 722 A N 0.049 122.699 122.820 -0.282 0.000 4.411 722 A HA -0.390 3.931 4.320 0.001 0.000 0.252 722 A C 1.820 179.349 177.584 -0.091 0.000 0.659 722 A CA 2.664 54.620 52.037 -0.134 0.000 1.147 722 A CB -2.343 16.644 19.000 -0.022 0.000 1.142 722 A HN 1.754 nan 8.150 nan 0.000 0.682 723 F N -1.757 118.182 119.950 -0.017 0.000 2.269 723 F HA 0.401 4.928 4.527 0.001 0.000 0.301 723 F C 1.299 177.087 175.800 -0.019 0.000 1.082 723 F CA 1.330 59.319 58.000 -0.019 0.000 1.360 723 F CB -0.686 38.299 39.000 -0.025 0.000 1.041 723 F HN 1.072 nan 8.300 nan 0.000 0.512 724 G N -0.984 107.441 108.800 -0.625 0.000 2.450 724 G HA2 0.489 4.449 3.960 0.001 0.000 0.273 724 G HA3 0.489 4.449 3.960 0.001 0.000 0.273 724 G C -1.522 173.088 174.900 -0.484 0.000 1.221 724 G CA -0.204 44.660 45.100 -0.394 0.000 0.900 724 G HN 0.174 nan 8.290 nan 0.000 0.483 725 T N -0.276 114.093 114.554 -0.307 0.000 3.291 725 T HA 0.545 4.896 4.350 0.001 0.000 0.344 725 T C -1.137 173.390 174.700 -0.288 0.000 1.293 725 T CA -0.431 61.458 62.100 -0.352 0.000 1.108 725 T CB 1.651 70.359 68.868 -0.267 0.000 1.231 725 T HN 0.988 nan 8.240 nan 0.000 0.474 726 V N 2.958 122.634 119.914 -0.396 0.000 2.495 726 V HA 0.654 4.774 4.120 0.001 0.000 0.298 726 V C -1.345 174.511 176.094 -0.396 0.000 1.031 726 V CA -0.976 61.187 62.300 -0.228 0.000 0.871 726 V CB 0.989 32.755 31.823 -0.096 0.000 0.988 726 V HN 0.857 nan 8.190 nan 0.000 0.432 727 Y N 2.383 122.643 120.300 -0.067 0.000 2.446 727 Y HA 0.587 5.137 4.550 0.001 0.000 0.345 727 Y C 0.364 176.225 175.900 -0.064 0.000 0.984 727 Y CA -1.254 56.809 58.100 -0.062 0.000 1.058 727 Y CB 1.681 40.100 38.460 -0.068 0.000 1.220 727 Y HN 0.690 nan 8.280 nan 0.000 0.455 728 K N 1.115 121.571 120.400 0.094 0.000 2.118 728 K HA 0.876 5.196 4.320 0.001 0.000 0.264 728 K C -0.152 176.480 176.600 0.054 0.000 1.000 728 K CA -0.414 55.900 56.287 0.046 0.000 0.929 728 K CB 1.367 33.877 32.500 0.017 0.000 1.021 728 K HN 0.848 nan 8.250 nan 0.000 0.463 729 G N 1.063 109.880 108.800 0.029 0.000 2.489 729 G HA2 0.403 4.364 3.960 0.001 0.000 0.305 729 G HA3 0.403 4.364 3.960 0.001 0.000 0.305 729 G C -1.901 173.038 174.900 0.065 0.000 1.311 729 G CA -1.074 44.050 45.100 0.040 0.000 0.813 729 G HN 0.504 nan 8.290 nan 0.000 0.480 730 L N -0.463 120.829 121.223 0.114 0.000 2.354 730 L HA 0.733 5.074 4.340 0.001 0.000 0.269 730 L C -1.454 175.604 176.870 0.315 0.000 1.005 730 L CA -0.849 54.084 54.840 0.155 0.000 0.819 730 L CB 2.653 44.769 42.059 0.096 0.000 1.311 730 L HN 0.705 nan 8.230 nan 0.000 0.423 731 W N 4.950 126.304 121.300 0.090 0.000 2.619 731 W HA 0.610 5.270 4.660 0.001 0.000 0.327 731 W C -1.769 174.762 176.519 0.020 0.000 1.027 731 W CA -0.920 56.529 57.345 0.173 0.000 1.233 731 W CB 1.072 30.681 29.460 0.247 0.000 1.370 731 W HN 0.134 nan 8.180 nan 0.000 0.453 732 I N 9.224 129.657 120.570 -0.230 0.000 2.371 732 I HA 0.293 4.463 4.170 0.001 0.000 0.282 732 I C -1.929 173.817 176.117 -0.618 0.000 1.031 732 I CA -2.231 58.814 61.300 -0.425 0.000 1.180 732 I CB 1.123 39.011 38.000 -0.188 0.000 1.336 732 I HN 0.171 nan 8.210 nan 0.000 0.467 733 P HA -0.009 nan 4.420 nan 0.000 0.262 733 P C -0.387 176.745 177.300 -0.279 0.000 1.199 733 P CA -0.240 62.460 63.100 -0.667 0.000 0.763 733 P CB 0.160 31.422 31.700 -0.730 0.000 0.790 734 E N 2.792 122.924 120.200 -0.115 0.000 2.465 734 E HA 0.150 4.501 4.350 0.001 0.000 0.260 734 E C 0.923 177.493 176.600 -0.049 0.000 0.980 734 E CA -0.023 56.338 56.400 -0.066 0.000 0.927 734 E CB -0.529 29.157 29.700 -0.023 0.000 0.934 734 E HN 0.726 nan 8.360 nan 0.000 0.459 735 G N 2.638 111.407 108.800 -0.050 0.000 2.148 735 G HA2 -0.308 3.653 3.960 0.001 0.000 0.254 735 G HA3 -0.308 3.653 3.960 0.001 0.000 0.254 735 G C -0.199 174.681 174.900 -0.034 0.000 0.981 735 G CA 0.476 45.557 45.100 -0.032 0.000 0.670 735 G HN 0.630 nan 8.290 nan 0.000 0.528 736 E N -0.537 119.623 120.200 -0.066 0.000 2.238 736 E HA 0.381 4.731 4.350 0.001 0.000 0.267 736 E C -0.274 176.268 176.600 -0.097 0.000 0.887 736 E CA -0.899 55.464 56.400 -0.062 0.000 0.769 736 E CB 1.585 31.257 29.700 -0.045 0.000 1.187 736 E HN 0.104 nan 8.360 nan 0.000 0.416 737 K N 2.927 123.287 120.400 -0.066 0.000 2.758 737 K HA 0.189 4.510 4.320 0.001 0.000 0.250 737 K C -0.880 175.667 176.600 -0.088 0.000 1.268 737 K CA -0.115 56.129 56.287 -0.072 0.000 1.228 737 K CB -0.308 32.166 32.500 -0.043 0.000 1.715 737 K HN 0.309 nan 8.250 nan 0.000 0.334 738 V N -1.034 118.787 119.914 -0.155 0.000 2.760 738 V HA 0.490 4.611 4.120 0.001 0.000 0.309 738 V C -1.099 174.840 176.094 -0.258 0.000 1.077 738 V CA -1.194 60.991 62.300 -0.192 0.000 0.910 738 V CB 1.757 33.435 31.823 -0.241 0.000 1.008 738 V HN 0.203 nan 8.190 nan 0.000 0.424 739 K N 4.310 124.601 120.400 -0.182 0.000 2.389 739 K HA 0.651 4.971 4.320 0.001 0.000 0.261 739 K C -1.435 175.089 176.600 -0.126 0.000 1.014 739 K CA -0.505 55.692 56.287 -0.150 0.000 0.920 739 K CB 2.138 34.594 32.500 -0.073 0.000 1.149 739 K HN 0.640 nan 8.250 nan 0.000 0.444 740 I N 5.049 125.535 120.570 -0.141 0.000 2.304 740 I HA 0.175 4.345 4.170 0.001 0.000 0.291 740 I C -2.269 173.898 176.117 0.084 0.000 1.018 740 I CA -2.395 58.885 61.300 -0.033 0.000 1.260 740 I CB 1.203 39.177 38.000 -0.043 0.000 1.390 740 I HN 0.310 nan 8.210 nan 0.000 0.475 741 P HA 0.140 nan 4.420 nan 0.000 0.270 741 P C -0.853 176.488 177.300 0.068 0.000 1.242 741 P CA -0.094 63.040 63.100 0.057 0.000 0.768 741 P CB 0.505 32.223 31.700 0.031 0.000 0.820 742 V N 0.834 120.783 119.914 0.059 0.000 3.074 742 V HA 0.954 5.075 4.120 0.001 0.000 0.314 742 V C -0.706 175.377 176.094 -0.017 0.000 1.117 742 V CA -1.603 60.711 62.300 0.023 0.000 1.014 742 V CB 1.987 33.807 31.823 -0.006 0.000 1.057 742 V HN 0.476 nan 8.190 nan 0.000 0.438 743 A N 2.842 125.640 122.820 -0.036 0.000 2.324 743 A HA 0.924 5.244 4.320 0.001 0.000 0.330 743 A C -0.755 176.781 177.584 -0.079 0.000 1.165 743 A CA -0.664 51.353 52.037 -0.035 0.000 0.813 743 A CB 0.811 19.801 19.000 -0.016 0.000 1.197 743 A HN 0.917 nan 8.150 nan 0.000 0.484 744 I N 1.769 122.313 120.570 -0.045 0.000 2.389 744 I HA 0.352 4.522 4.170 0.001 0.000 0.288 744 I C 0.102 176.259 176.117 0.066 0.000 0.999 744 I CA -0.133 61.118 61.300 -0.081 0.000 1.129 744 I CB 1.871 39.761 38.000 -0.183 0.000 1.288 744 I HN 0.648 nan 8.210 nan 0.000 0.444 745 K N 6.221 126.632 120.400 0.018 0.000 2.274 745 K HA 0.443 4.764 4.320 0.001 0.000 0.262 745 K C -0.743 175.887 176.600 0.051 0.000 0.961 745 K CA -0.429 55.890 56.287 0.052 0.000 0.833 745 K CB 1.199 33.717 32.500 0.029 0.000 1.102 745 K HN 0.619 nan 8.250 nan 0.000 0.436 746 E N 5.764 126.021 120.200 0.095 0.000 2.795 746 E HA 0.136 4.487 4.350 0.001 0.000 0.226 746 E C -0.807 175.816 176.600 0.038 0.000 1.088 746 E CA -0.553 55.890 56.400 0.071 0.000 0.812 746 E CB 0.722 30.493 29.700 0.118 0.000 1.328 746 E HN 0.639 nan 8.360 nan 0.000 0.410 747 L N 2.701 123.935 121.223 0.018 0.000 2.628 747 L HA -0.021 4.320 4.340 0.001 0.000 0.292 747 L C 0.093 176.956 176.870 -0.013 0.000 1.250 747 L CA 0.588 55.430 54.840 0.003 0.000 0.892 747 L CB 0.306 42.379 42.059 0.023 0.000 1.138 747 L HN 0.387 nan 8.230 nan 0.000 0.502 748 R N 3.836 124.309 120.500 -0.044 0.000 2.357 748 R HA 0.368 4.708 4.340 0.001 0.000 0.296 748 R C -0.479 175.813 176.300 -0.014 0.000 1.052 748 R CA 0.140 56.214 56.100 -0.043 0.000 0.988 748 R CB 0.495 30.739 30.300 -0.094 0.000 1.025 748 R HN 0.742 nan 8.270 nan 0.000 0.469 749 E N 2.887 123.082 120.200 -0.008 0.000 2.345 749 E HA 0.028 4.379 4.350 0.001 0.000 0.183 749 E C -0.008 176.592 176.600 0.000 0.000 1.106 749 E CA 0.406 56.806 56.400 0.001 0.000 0.823 749 E CB -0.626 29.079 29.700 0.008 0.000 0.812 749 E HN 0.787 nan 8.360 nan 0.000 0.434 750 A N -0.312 122.507 122.820 -0.003 0.000 2.542 750 A HA -0.412 3.909 4.320 0.001 0.000 0.365 750 A C 1.412 178.996 177.584 0.000 0.000 1.621 750 A CA 2.967 55.003 52.037 -0.001 0.000 1.021 750 A CB -1.262 17.737 19.000 -0.001 0.000 1.485 750 A HN 0.535 nan 8.150 nan 0.000 0.685 751 T N -1.358 113.197 114.554 0.001 0.000 3.524 751 T HA 0.268 4.619 4.350 0.001 0.000 0.300 751 T C 0.244 174.945 174.700 0.002 0.000 0.872 751 T CA 0.952 63.053 62.100 0.001 0.000 0.888 751 T CB -0.174 68.695 68.868 0.000 0.000 1.216 751 T HN 1.941 nan 8.240 nan 0.000 0.724 752 S N 3.322 119.023 115.700 0.002 0.000 3.205 752 S HA 0.007 4.478 4.470 0.001 0.000 0.381 752 S C -1.298 173.303 174.600 0.001 0.000 1.122 752 S CA -0.569 57.632 58.200 0.002 0.000 1.485 752 S CB 0.120 63.322 63.200 0.002 0.000 1.058 752 S HN 0.040 nan 8.310 nan 0.000 0.570 753 P HA -0.251 nan 4.420 nan 0.000 0.225 753 P C 1.678 178.977 177.300 -0.001 0.000 1.154 753 P CA 1.310 64.410 63.100 -0.001 0.000 0.885 753 P CB 0.010 31.709 31.700 -0.002 0.000 0.785 754 K N -0.643 119.756 120.400 -0.001 0.000 2.207 754 K HA -0.215 4.106 4.320 0.001 0.000 0.208 754 K C 1.787 178.388 176.600 0.002 0.000 1.046 754 K CA 1.972 58.259 56.287 -0.001 0.000 0.929 754 K CB -0.857 31.643 32.500 0.000 0.000 0.720 754 K HN 0.149 nan 8.250 nan 0.000 0.463 755 A N 1.063 123.886 122.820 0.004 0.000 1.831 755 A HA -0.121 4.200 4.320 0.001 0.000 0.213 755 A C 1.825 179.414 177.584 0.008 0.000 1.223 755 A CA 1.380 53.422 52.037 0.008 0.000 0.604 755 A CB -0.730 18.276 19.000 0.009 0.000 0.878 755 A HN 0.342 nan 8.150 nan 0.000 0.450 756 N N 0.222 118.925 118.700 0.006 0.000 2.242 756 N HA -0.200 4.541 4.740 0.001 0.000 0.191 756 N C 1.601 177.114 175.510 0.005 0.000 1.005 756 N CA 1.526 54.580 53.050 0.006 0.000 0.877 756 N CB -0.244 38.246 38.487 0.004 0.000 0.983 756 N HN 0.529 nan 8.380 nan 0.000 0.439 757 K N 1.330 121.731 120.400 0.000 0.000 2.062 757 K HA -0.054 4.267 4.320 0.001 0.000 0.205 757 K C 1.161 177.758 176.600 -0.004 0.000 1.051 757 K CA 1.121 57.404 56.287 -0.006 0.000 0.941 757 K CB 0.046 32.539 32.500 -0.012 0.000 0.719 757 K HN 0.308 nan 8.250 nan 0.000 0.440 758 E N 0.365 120.566 120.200 0.002 0.000 2.358 758 E HA -0.036 4.314 4.350 0.001 0.000 0.195 758 E C 1.891 178.503 176.600 0.020 0.000 1.010 758 E CA 0.307 56.711 56.400 0.007 0.000 0.856 758 E CB 0.133 29.838 29.700 0.009 0.000 0.795 758 E HN 0.291 nan 8.360 nan 0.000 0.504 759 I N 0.495 121.078 120.570 0.022 0.000 2.852 759 I HA -0.113 4.057 4.170 0.001 0.000 0.264 759 I C 1.643 177.782 176.117 0.035 0.000 1.179 759 I CA 0.506 61.824 61.300 0.030 0.000 1.480 759 I CB 0.330 38.345 38.000 0.025 0.000 1.111 759 I HN 0.133 nan 8.210 nan 0.000 0.441 760 L N 0.040 121.281 121.223 0.030 0.000 2.209 760 L HA -0.116 4.224 4.340 0.001 0.000 0.207 760 L C 1.930 178.840 176.870 0.067 0.000 1.094 760 L CA 0.620 55.485 54.840 0.041 0.000 0.790 760 L CB -0.511 41.564 42.059 0.028 0.000 0.932 760 L HN 0.172 nan 8.230 nan 0.000 0.447 761 D N 0.191 120.616 120.400 0.041 0.000 2.117 761 D HA -0.237 4.404 4.640 0.001 0.000 0.197 761 D C 1.900 178.264 176.300 0.107 0.000 0.987 761 D CA 1.169 55.197 54.000 0.048 0.000 0.829 761 D CB 0.024 40.823 40.800 -0.001 0.000 0.961 761 D HN 0.343 nan 8.370 nan 0.000 0.460 762 E N 0.639 120.889 120.200 0.084 0.000 2.049 762 E HA -0.232 4.118 4.350 0.001 0.000 0.198 762 E C 2.029 178.686 176.600 0.095 0.000 1.007 762 E CA 1.441 57.903 56.400 0.105 0.000 0.809 762 E CB -0.055 29.700 29.700 0.091 0.000 0.749 762 E HN 0.178 nan 8.360 nan 0.000 0.450 763 A N 0.193 123.058 122.820 0.074 0.000 1.908 763 A HA -0.238 4.083 4.320 0.001 0.000 0.218 763 A C 2.096 179.695 177.584 0.024 0.000 1.181 763 A CA 1.734 53.795 52.037 0.039 0.000 0.627 763 A CB -1.114 17.905 19.000 0.032 0.000 0.818 763 A HN 0.633 nan 8.150 nan 0.000 0.445 764 Y N 0.690 120.969 120.300 -0.035 0.000 2.114 764 Y HA -0.239 4.311 4.550 0.001 0.000 0.282 764 Y C 2.294 178.147 175.900 -0.079 0.000 1.165 764 Y CA 2.160 60.233 58.100 -0.046 0.000 1.148 764 Y CB -0.390 38.049 38.460 -0.035 0.000 0.972 764 Y HN 0.079 nan 8.280 nan 0.000 0.504 765 V N 0.507 120.447 119.914 0.044 0.000 2.244 765 V HA -0.347 3.774 4.120 0.001 0.000 0.244 765 V C 2.480 178.364 176.094 -0.350 0.000 1.042 765 V CA 2.240 64.453 62.300 -0.145 0.000 1.006 765 V CB -0.699 31.075 31.823 -0.082 0.000 0.641 765 V HN 0.533 nan 8.190 nan 0.000 0.446 766 M N -0.043 119.395 119.600 -0.271 0.000 2.346 766 M HA -0.147 4.333 4.480 0.001 0.000 0.263 766 M C 1.808 177.994 176.300 -0.190 0.000 1.064 766 M CA 1.785 56.929 55.300 -0.260 0.000 1.083 766 M CB -0.187 32.403 32.600 -0.016 0.000 1.399 766 M HN 0.381 nan 8.290 nan 0.000 0.435 767 A N -1.794 120.911 122.820 -0.191 0.000 2.178 767 A HA 0.052 4.372 4.320 0.001 0.000 0.211 767 A C 1.951 179.414 177.584 -0.201 0.000 1.157 767 A CA 0.999 52.934 52.037 -0.170 0.000 0.780 767 A CB -0.173 18.727 19.000 -0.166 0.000 0.828 767 A HN 0.452 nan 8.150 nan 0.000 0.476 768 S N -0.646 114.895 115.700 -0.264 0.000 2.517 768 S HA 0.167 4.637 4.470 0.001 0.000 0.214 768 S C 0.736 175.269 174.600 -0.111 0.000 0.991 768 S CA 0.433 58.495 58.200 -0.230 0.000 0.906 768 S CB -0.085 62.928 63.200 -0.312 0.000 0.789 768 S HN 0.575 nan 8.310 nan 0.000 0.513 769 V N 0.306 120.156 119.914 -0.107 0.000 2.716 769 V HA 0.737 4.858 4.120 0.001 0.000 0.304 769 V C -0.788 175.319 176.094 0.022 0.000 1.053 769 V CA -0.718 61.615 62.300 0.055 0.000 0.984 769 V CB 1.679 33.510 31.823 0.013 0.000 1.021 769 V HN 0.003 nan 8.190 nan 0.000 0.467 770 D N 2.722 123.127 120.400 0.009 0.000 2.337 770 D HA 0.345 4.985 4.640 0.001 0.000 0.238 770 D C -1.365 174.661 176.300 -0.457 0.000 1.331 770 D CA -0.091 53.824 54.000 -0.142 0.000 0.967 770 D CB 0.624 41.407 40.800 -0.030 0.000 1.382 770 D HN 0.874 nan 8.370 nan 0.000 0.549 771 N N 3.211 121.618 118.700 -0.489 0.000 2.446 771 N HA 0.221 4.962 4.740 0.001 0.000 0.272 771 N C -2.467 172.881 175.510 -0.269 0.000 1.127 771 N CA -1.295 51.422 53.050 -0.555 0.000 0.896 771 N CB 2.565 40.397 38.487 -1.092 0.000 1.658 771 N HN -0.072 nan 8.380 nan 0.000 0.483 772 P HA 0.055 nan 4.420 nan 0.000 0.239 772 P C 0.022 177.099 177.300 -0.372 0.000 1.184 772 P CA 1.021 63.974 63.100 -0.246 0.000 0.760 772 P CB -0.024 31.484 31.700 -0.319 0.000 0.884 773 H N -1.876 117.209 119.070 0.025 0.000 2.512 773 H HA 0.348 4.905 4.556 0.001 0.000 0.276 773 H C -0.182 175.186 175.328 0.067 0.000 1.126 773 H CA -0.115 55.977 56.048 0.074 0.000 1.060 773 H CB 0.879 30.681 29.762 0.068 0.000 1.646 773 H HN -0.051 nan 8.280 nan 0.000 0.571 774 V N 1.289 121.264 119.914 0.101 0.000 2.789 774 V HA 0.156 4.277 4.120 0.001 0.000 0.311 774 V C 0.216 176.389 176.094 0.131 0.000 1.073 774 V CA -0.783 61.625 62.300 0.180 0.000 0.921 774 V CB 2.533 34.479 31.823 0.205 0.000 1.009 774 V HN 0.335 nan 8.190 nan 0.000 0.426 775 C N 4.929 124.354 119.300 0.208 0.000 2.499 775 C HA 0.526 4.987 4.460 0.001 0.000 0.386 775 C C 0.788 175.857 174.990 0.131 0.000 1.293 775 C CA -0.703 58.397 59.018 0.137 0.000 1.884 775 C CB -0.551 27.272 27.740 0.139 0.000 2.509 775 C HN 0.992 nan 8.230 nan 0.000 0.566 776 R N 2.684 123.213 120.500 0.047 0.000 2.536 776 R HA 0.698 5.038 4.340 0.001 0.000 0.279 776 R C -0.668 175.639 176.300 0.011 0.000 1.001 776 R CA -0.798 55.307 56.100 0.008 0.000 1.027 776 R CB 0.552 30.843 30.300 -0.016 0.000 1.096 776 R HN 0.546 nan 8.270 nan 0.000 0.502 777 L N 2.941 124.153 121.223 -0.018 0.000 2.455 777 L HA 0.081 4.421 4.340 0.001 0.000 0.272 777 L C 0.490 177.339 176.870 -0.035 0.000 1.174 777 L CA 0.319 55.141 54.840 -0.030 0.000 0.869 777 L CB 0.676 42.706 42.059 -0.048 0.000 1.130 777 L HN 0.833 nan 8.230 nan 0.000 0.474 778 L N 4.201 125.384 121.223 -0.066 0.000 2.307 778 L HA 0.375 4.716 4.340 0.001 0.000 0.211 778 L C 0.928 177.708 176.870 -0.150 0.000 1.099 778 L CA 0.572 55.364 54.840 -0.081 0.000 0.816 778 L CB -0.238 41.724 42.059 -0.161 0.000 0.952 778 L HN 0.898 nan 8.230 nan 0.000 0.455 779 G N 0.115 108.817 108.800 -0.164 0.000 2.350 779 G HA2 0.266 4.226 3.960 0.001 0.000 0.304 779 G HA3 0.266 4.226 3.960 0.001 0.000 0.304 779 G C -1.631 173.186 174.900 -0.137 0.000 1.421 779 G CA -0.577 44.432 45.100 -0.151 0.000 0.934 779 G HN 0.032 nan 8.290 nan 0.000 0.632 780 I N -2.504 118.020 120.570 -0.078 0.000 2.892 780 I HA 0.852 5.023 4.170 0.001 0.000 0.306 780 I C -0.236 175.879 176.117 -0.003 0.000 1.078 780 I CA -1.266 60.004 61.300 -0.050 0.000 1.032 780 I CB 2.238 40.224 38.000 -0.023 0.000 1.229 780 I HN 0.788 nan 8.210 nan 0.000 0.435 781 C N 6.029 125.343 119.300 0.024 0.000 2.369 781 C HA 0.688 5.149 4.460 0.001 0.000 0.322 781 C C -0.348 174.669 174.990 0.044 0.000 1.258 781 C CA -0.575 58.493 59.018 0.083 0.000 1.487 781 C CB 0.405 28.293 27.740 0.247 0.000 2.165 781 C HN 0.796 nan 8.230 nan 0.000 0.483 782 L N 6.664 127.907 121.223 0.033 0.000 2.275 782 L HA 0.689 5.029 4.340 0.001 0.000 0.288 782 L C 0.062 176.942 176.870 0.017 0.000 1.046 782 L CA 0.265 55.117 54.840 0.019 0.000 0.805 782 L CB 1.462 43.529 42.059 0.013 0.000 1.193 782 L HN 0.933 nan 8.230 nan 0.000 0.426 783 T N -1.279 113.281 114.554 0.011 0.000 4.391 783 T HA 0.260 4.611 4.350 0.001 0.000 0.384 783 T C 0.146 174.846 174.700 0.000 0.000 1.000 783 T CA -0.280 61.824 62.100 0.006 0.000 1.038 783 T CB 1.019 69.893 68.868 0.011 0.000 1.175 783 T HN 0.757 nan 8.240 nan 0.000 0.466 784 S N 2.251 117.950 115.700 -0.001 0.000 4.159 784 S HA -0.311 4.160 4.470 0.001 0.000 0.538 784 S C 0.985 175.584 174.600 -0.001 0.000 1.851 784 S CA 1.831 60.029 58.200 -0.003 0.000 4.234 784 S CB -2.709 60.487 63.200 -0.006 0.000 0.389 784 S HN 2.252 nan 8.310 nan 0.000 0.454 785 T N 0.991 115.544 114.554 -0.003 0.000 2.879 785 T HA 0.726 5.076 4.350 0.001 0.000 0.277 785 T C 0.157 174.857 174.700 0.000 0.000 0.979 785 T CA -0.399 61.701 62.100 -0.000 0.000 0.944 785 T CB 1.244 70.112 68.868 -0.000 0.000 1.148 785 T HN 0.945 nan 8.240 nan 0.000 0.564 786 V N 1.563 121.478 119.914 0.002 0.000 2.472 786 V HA 0.374 4.494 4.120 0.001 0.000 0.290 786 V C -0.065 176.025 176.094 -0.006 0.000 1.037 786 V CA -0.867 61.434 62.300 0.001 0.000 0.908 786 V CB 1.097 32.923 31.823 0.005 0.000 0.985 786 V HN 0.844 nan 8.190 nan 0.000 0.454 787 Q N 3.554 123.344 119.800 -0.018 0.000 2.293 787 Q HA 0.587 4.927 4.340 0.001 0.000 0.261 787 Q C -1.437 174.524 176.000 -0.065 0.000 0.960 787 Q CA -0.926 54.849 55.803 -0.046 0.000 0.882 787 Q CB 2.373 31.061 28.738 -0.083 0.000 1.275 787 Q HN 0.431 nan 8.270 nan 0.000 0.445 788 L N 3.153 124.340 121.223 -0.061 0.000 2.289 788 L HA 0.446 4.787 4.340 0.001 0.000 0.285 788 L C -0.754 176.040 176.870 -0.127 0.000 1.049 788 L CA -0.126 54.673 54.840 -0.069 0.000 0.804 788 L CB 1.204 43.251 42.059 -0.021 0.000 1.195 788 L HN 0.548 nan 8.230 nan 0.000 0.428 789 I N 2.566 123.032 120.570 -0.174 0.000 2.436 789 I HA 0.572 4.742 4.170 0.001 0.000 0.289 789 I C 0.104 176.116 176.117 -0.177 0.000 1.010 789 I CA 0.007 61.155 61.300 -0.254 0.000 1.098 789 I CB 2.107 39.832 38.000 -0.459 0.000 1.266 789 I HN 0.505 nan 8.210 nan 0.000 0.434 790 T N 3.900 118.383 114.554 -0.119 0.000 2.841 790 T HA 0.285 4.636 4.350 0.001 0.000 0.296 790 T C -1.066 173.623 174.700 -0.018 0.000 1.166 790 T CA -0.549 61.520 62.100 -0.051 0.000 1.007 790 T CB 1.561 70.422 68.868 -0.011 0.000 1.253 790 T HN 0.641 nan 8.240 nan 0.000 0.511 791 Q N 2.132 121.944 119.800 0.021 0.000 2.304 791 Q HA 0.071 4.411 4.340 0.001 0.000 0.315 791 Q C -0.499 175.509 176.000 0.013 0.000 1.075 791 Q CA -0.180 55.645 55.803 0.035 0.000 0.988 791 Q CB 0.257 29.016 28.738 0.035 0.000 1.146 791 Q HN 0.568 nan 8.270 nan 0.000 0.383 792 L N 4.990 126.223 121.223 0.017 0.000 2.455 792 L HA 0.099 4.439 4.340 0.001 0.000 0.272 792 L C -0.546 176.327 176.870 0.005 0.000 1.174 792 L CA 0.526 55.369 54.840 0.006 0.000 0.869 792 L CB 0.700 42.762 42.059 0.006 0.000 1.130 792 L HN 0.710 nan 8.230 nan 0.000 0.474 793 M N 7.872 127.474 119.600 0.002 0.000 2.289 793 M HA 0.287 4.767 4.480 0.001 0.000 0.354 793 M C -1.671 174.659 176.300 0.049 0.000 1.210 793 M CA -2.456 52.856 55.300 0.020 0.000 1.174 793 M CB 0.329 32.926 32.600 -0.006 0.000 1.297 793 M HN 0.360 nan 8.290 nan 0.000 0.423 794 P HA -0.090 nan 4.420 nan 0.000 0.223 794 P C 0.531 177.684 177.300 -0.246 0.000 1.144 794 P CA 1.390 64.411 63.100 -0.131 0.000 0.783 794 P CB 0.023 31.575 31.700 -0.247 0.000 0.771 795 F N -1.720 118.217 119.950 -0.022 0.000 2.653 795 F HA 0.427 4.955 4.527 0.001 0.000 0.304 795 F C 1.725 177.518 175.800 -0.012 0.000 1.092 795 F CA 0.316 58.320 58.000 0.007 0.000 1.279 795 F CB -0.503 38.485 39.000 -0.019 0.000 1.044 795 F HN -0.065 nan 8.300 nan 0.000 0.564 796 G N -0.042 108.819 108.800 0.102 0.000 2.698 796 G HA2 -0.282 3.679 3.960 0.001 0.000 0.233 796 G HA3 -0.282 3.679 3.960 0.001 0.000 0.233 796 G C -0.349 174.549 174.900 -0.004 0.000 1.352 796 G CA -0.919 44.205 45.100 0.039 0.000 0.879 796 G HN 0.232 nan 8.290 nan 0.000 0.567 797 C N 0.060 119.350 119.300 -0.016 0.000 2.634 797 C HA 0.225 4.686 4.460 0.001 0.000 0.418 797 C C 2.393 177.340 174.990 -0.072 0.000 1.373 797 C CA 0.528 59.513 59.018 -0.055 0.000 1.756 797 C CB 0.053 27.771 27.740 -0.036 0.000 2.589 797 C HN 0.849 nan 8.230 nan 0.000 0.602 798 L N 4.009 125.135 121.223 -0.163 0.000 2.081 798 L HA -0.148 4.192 4.340 0.001 0.000 0.212 798 L C 2.088 178.909 176.870 -0.082 0.000 1.080 798 L CA 1.809 56.507 54.840 -0.236 0.000 0.754 798 L CB -0.841 41.002 42.059 -0.361 0.000 0.893 798 L HN 0.801 nan 8.230 nan 0.000 0.433 799 L N -0.628 120.571 121.223 -0.040 0.000 1.994 799 L HA -0.207 4.133 4.340 0.001 0.000 0.208 799 L C 2.018 178.916 176.870 0.047 0.000 1.071 799 L CA 2.052 56.906 54.840 0.024 0.000 0.745 799 L CB -1.006 41.074 42.059 0.036 0.000 0.892 799 L HN 0.278 nan 8.230 nan 0.000 0.431 800 D N -1.652 118.769 120.400 0.034 0.000 2.218 800 D HA -0.226 4.415 4.640 0.001 0.000 0.204 800 D C 1.911 178.231 176.300 0.033 0.000 0.976 800 D CA 1.338 55.360 54.000 0.038 0.000 0.853 800 D CB -0.148 40.671 40.800 0.032 0.000 0.939 800 D HN 0.544 nan 8.370 nan 0.000 0.481 801 Y N 1.117 121.353 120.300 -0.107 0.000 2.286 801 Y HA -0.156 4.395 4.550 0.001 0.000 0.293 801 Y C 2.212 178.049 175.900 -0.105 0.000 1.124 801 Y CA 0.944 58.928 58.100 -0.192 0.000 1.178 801 Y CB 0.051 38.364 38.460 -0.245 0.000 1.010 801 Y HN -0.090 nan 8.280 nan 0.000 0.536 802 V N -1.216 118.780 119.914 0.137 0.000 2.379 802 V HA -0.183 3.937 4.120 0.001 0.000 0.245 802 V C 2.211 178.407 176.094 0.171 0.000 1.044 802 V CA 1.796 64.229 62.300 0.223 0.000 1.036 802 V CB -0.900 31.074 31.823 0.252 0.000 0.664 802 V HN 0.222 nan 8.190 nan 0.000 0.453 803 R N 0.336 120.900 120.500 0.107 0.000 2.083 803 R HA -0.189 4.152 4.340 0.001 0.000 0.237 803 R C 2.455 178.784 176.300 0.048 0.000 1.137 803 R CA 2.114 58.266 56.100 0.085 0.000 0.951 803 R CB -0.438 29.903 30.300 0.070 0.000 0.851 803 R HN 0.546 nan 8.270 nan 0.000 0.434 804 E N -0.489 119.711 120.200 -0.000 0.000 2.150 804 E HA -0.140 4.210 4.350 0.001 0.000 0.193 804 E C 0.700 177.439 176.600 0.231 0.000 0.985 804 E CA 1.270 57.702 56.400 0.053 0.000 0.814 804 E CB 0.153 29.827 29.700 -0.045 0.000 0.752 804 E HN 0.371 nan 8.360 nan 0.000 0.466 805 H N -1.084 117.879 119.070 -0.178 0.000 2.674 805 H HA 0.175 4.732 4.556 0.001 0.000 0.274 805 H C 0.593 175.866 175.328 -0.091 0.000 1.121 805 H CA 0.290 56.224 56.048 -0.189 0.000 1.132 805 H CB 0.017 29.554 29.762 -0.375 0.000 1.606 805 H HN 0.176 nan 8.280 nan 0.000 0.558 806 K N 0.187 120.609 120.400 0.037 0.000 2.588 806 K HA -0.169 4.151 4.320 0.001 0.000 0.197 806 K C -0.203 176.161 176.600 -0.393 0.000 1.047 806 K CA 1.812 57.979 56.287 -0.201 0.000 0.927 806 K CB 0.102 32.448 32.500 -0.257 0.000 0.770 806 K HN 0.105 nan 8.250 nan 0.000 0.497 807 D N -0.779 119.508 120.400 -0.188 0.000 2.525 807 D HA 0.042 4.683 4.640 0.001 0.000 0.231 807 D C 0.087 176.321 176.300 -0.110 0.000 1.216 807 D CA 0.015 53.908 54.000 -0.179 0.000 0.813 807 D CB 0.404 41.113 40.800 -0.151 0.000 1.108 807 D HN 0.234 nan 8.370 nan 0.000 0.524 808 N N 0.012 118.669 118.700 -0.072 0.000 2.170 808 N HA 0.265 5.005 4.740 0.001 0.000 0.222 808 N C -0.384 175.120 175.510 -0.010 0.000 1.218 808 N CA -0.000 53.015 53.050 -0.058 0.000 0.889 808 N CB 1.516 39.934 38.487 -0.115 0.000 1.083 808 N HN 0.006 nan 8.380 nan 0.000 0.520 809 I N 0.958 121.577 120.570 0.081 0.000 2.312 809 I HA 0.314 4.485 4.170 0.001 0.000 0.291 809 I C 0.990 177.194 176.117 0.144 0.000 1.031 809 I CA -0.595 60.799 61.300 0.156 0.000 1.293 809 I CB 1.025 39.270 38.000 0.408 0.000 1.403 809 I HN 0.013 nan 8.210 nan 0.000 0.484 810 G N 3.048 111.900 108.800 0.087 0.000 2.504 810 G HA2 0.242 4.203 3.960 0.001 0.000 0.288 810 G HA3 0.242 4.203 3.960 0.001 0.000 0.288 810 G C 0.976 175.924 174.900 0.079 0.000 1.182 810 G CA -0.075 45.096 45.100 0.118 0.000 0.894 810 G HN 0.677 nan 8.290 nan 0.000 0.521 811 S N -0.126 115.607 115.700 0.056 0.000 2.382 811 S HA -0.230 4.241 4.470 0.001 0.000 0.228 811 S C 2.093 176.667 174.600 -0.044 0.000 1.027 811 S CA 1.744 59.955 58.200 0.018 0.000 0.991 811 S CB -0.451 62.775 63.200 0.043 0.000 0.823 811 S HN 0.551 nan 8.310 nan 0.000 0.469 812 Q N 0.720 120.488 119.800 -0.053 0.000 2.045 812 Q HA -0.158 4.182 4.340 0.001 0.000 0.206 812 Q C 1.787 177.569 176.000 -0.365 0.000 0.991 812 Q CA 2.242 57.944 55.803 -0.169 0.000 0.851 812 Q CB -0.858 27.770 28.738 -0.183 0.000 0.911 812 Q HN 0.757 nan 8.270 nan 0.000 0.418 813 Y N -0.260 119.788 120.300 -0.420 0.000 2.097 813 Y HA -0.242 4.309 4.550 0.001 0.000 0.282 813 Y C 2.085 177.196 175.900 -1.316 0.000 1.152 813 Y CA 1.618 59.178 58.100 -0.900 0.000 1.136 813 Y CB -0.344 37.607 38.460 -0.849 0.000 0.975 813 Y HN 0.109 nan 8.280 nan 0.000 0.498 814 L N -0.760 120.064 121.223 -0.665 0.000 2.012 814 L HA -0.267 4.073 4.340 0.001 0.000 0.210 814 L C 2.243 178.975 176.870 -0.230 0.000 1.073 814 L CA 1.343 55.955 54.840 -0.379 0.000 0.748 814 L CB -0.672 41.291 42.059 -0.161 0.000 0.891 814 L HN 0.258 nan 8.230 nan 0.000 0.431 815 L N -0.814 120.299 121.223 -0.184 0.000 2.156 815 L HA -0.124 4.216 4.340 0.001 0.000 0.208 815 L C 2.356 179.154 176.870 -0.120 0.000 1.095 815 L CA 0.589 55.388 54.840 -0.068 0.000 0.770 815 L CB -0.603 41.490 42.059 0.058 0.000 0.914 815 L HN 0.333 nan 8.230 nan 0.000 0.439 816 N N -0.305 118.267 118.700 -0.212 0.000 2.084 816 N HA -0.208 4.532 4.740 0.001 0.000 0.190 816 N C 1.623 177.111 175.510 -0.036 0.000 1.030 816 N CA 1.360 54.309 53.050 -0.168 0.000 0.849 816 N CB -0.331 37.996 38.487 -0.266 0.000 1.012 816 N HN 0.336 nan 8.380 nan 0.000 0.423 817 W N 1.660 122.903 121.300 -0.095 0.000 2.304 817 W HA -0.162 4.499 4.660 0.001 0.000 0.315 817 W C 2.610 179.026 176.519 -0.172 0.000 1.233 817 W CA 0.049 57.332 57.345 -0.104 0.000 1.261 817 W CB -1.688 27.726 29.460 -0.076 0.000 1.150 817 W HN 0.111 nan 8.180 nan 0.000 0.494 818 C N -0.461 118.795 119.300 -0.073 0.000 2.413 818 C HA -0.159 4.302 4.460 0.001 0.000 0.277 818 C C 2.811 177.707 174.990 -0.158 0.000 1.265 818 C CA 1.025 59.830 59.018 -0.355 0.000 1.752 818 C CB -1.440 25.591 27.740 -1.183 0.000 1.998 818 C HN 0.134 nan 8.230 nan 0.000 0.489 819 V N 0.473 120.327 119.914 -0.100 0.000 2.307 819 V HA -0.252 3.868 4.120 0.001 0.000 0.245 819 V C 2.470 178.517 176.094 -0.079 0.000 1.045 819 V CA 1.876 64.167 62.300 -0.014 0.000 1.024 819 V CB -0.901 30.919 31.823 -0.005 0.000 0.651 819 V HN 0.596 nan 8.190 nan 0.000 0.449 820 Q N -0.427 119.294 119.800 -0.131 0.000 2.084 820 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 820 Q C 2.250 178.105 176.000 -0.242 0.000 0.978 820 Q CA 1.825 57.393 55.803 -0.392 0.000 0.844 820 Q CB -0.256 28.349 28.738 -0.221 0.000 0.898 820 Q HN 0.589 nan 8.270 nan 0.000 0.426 821 I N 0.649 121.214 120.570 -0.008 0.000 2.133 821 I HA -0.281 3.890 4.170 0.001 0.000 0.238 821 I C 2.490 178.697 176.117 0.150 0.000 1.074 821 I CA 0.994 62.353 61.300 0.099 0.000 1.342 821 I CB -0.561 37.530 38.000 0.153 0.000 1.053 821 I HN 0.145 nan 8.210 nan 0.000 0.404 822 A N 0.755 123.741 122.820 0.277 0.000 1.915 822 A HA -0.351 3.970 4.320 0.001 0.000 0.220 822 A C 2.291 179.895 177.584 0.034 0.000 1.198 822 A CA 2.403 54.519 52.037 0.131 0.000 0.647 822 A CB -0.753 18.302 19.000 0.092 0.000 0.825 822 A HN 0.374 nan 8.150 nan 0.000 0.456 823 K N -1.331 119.059 120.400 -0.017 0.000 1.991 823 K HA -0.118 4.203 4.320 0.001 0.000 0.212 823 K C 2.231 178.861 176.600 0.051 0.000 1.049 823 K CA 1.290 57.568 56.287 -0.015 0.000 0.932 823 K CB -0.695 31.731 32.500 -0.124 0.000 0.717 823 K HN 0.486 nan 8.250 nan 0.000 0.441 824 G N 1.085 109.920 108.800 0.059 0.000 2.505 824 G HA2 -0.288 3.673 3.960 0.001 0.000 0.220 824 G HA3 -0.288 3.673 3.960 0.001 0.000 0.220 824 G C 1.433 176.390 174.900 0.095 0.000 1.145 824 G CA 1.046 46.236 45.100 0.150 0.000 0.761 824 G HN 0.119 nan 8.290 nan 0.000 0.571 825 M N 0.172 119.712 119.600 -0.100 0.000 2.288 825 M HA 0.048 4.528 4.480 0.001 0.000 0.266 825 M C 2.257 178.290 176.300 -0.444 0.000 1.072 825 M CA 0.939 55.992 55.300 -0.413 0.000 1.132 825 M CB -0.865 31.134 32.600 -1.001 0.000 1.386 825 M HN 0.330 nan 8.290 nan 0.000 0.432 826 N N 0.311 118.876 118.700 -0.225 0.000 2.166 826 N HA -0.219 4.521 4.740 0.001 0.000 0.186 826 N C 1.666 177.172 175.510 -0.007 0.000 1.019 826 N CA 1.294 54.315 53.050 -0.049 0.000 0.856 826 N CB -0.272 38.254 38.487 0.064 0.000 0.993 826 N HN 0.284 nan 8.380 nan 0.000 0.426 827 Y N 0.966 121.236 120.300 -0.050 0.000 2.097 827 Y HA -0.159 4.392 4.550 0.001 0.000 0.282 827 Y C 1.872 177.758 175.900 -0.023 0.000 1.152 827 Y CA 1.700 59.792 58.100 -0.013 0.000 1.136 827 Y CB -0.536 37.941 38.460 0.027 0.000 0.975 827 Y HN 0.096 nan 8.280 nan 0.000 0.498 828 L N 0.343 121.562 121.223 -0.006 0.000 1.990 828 L HA -0.301 4.039 4.340 0.001 0.000 0.213 828 L C 2.587 179.374 176.870 -0.139 0.000 1.072 828 L CA 2.160 56.966 54.840 -0.056 0.000 0.755 828 L CB -0.891 41.239 42.059 0.118 0.000 0.889 828 L HN 0.349 nan 8.230 nan 0.000 0.432 829 E N 0.319 120.395 120.200 -0.207 0.000 2.130 829 E HA -0.285 4.065 4.350 0.001 0.000 0.196 829 E C 1.640 178.047 176.600 -0.321 0.000 0.998 829 E CA 1.880 57.993 56.400 -0.478 0.000 0.806 829 E CB -0.005 29.394 29.700 -0.501 0.000 0.738 829 E HN 0.414 nan 8.360 nan 0.000 0.459 830 D N 0.012 120.265 120.400 -0.245 0.000 2.117 830 D HA -0.111 4.529 4.640 0.001 0.000 0.197 830 D C 1.421 177.596 176.300 -0.208 0.000 0.987 830 D CA 0.859 54.737 54.000 -0.203 0.000 0.829 830 D CB -0.079 40.601 40.800 -0.201 0.000 0.961 830 D HN 0.137 nan 8.370 nan 0.000 0.460 831 R N 1.581 121.887 120.500 -0.323 0.000 2.340 831 R HA 0.052 4.393 4.340 0.001 0.000 0.215 831 R C 0.176 176.429 176.300 -0.079 0.000 1.017 831 R CA -0.007 55.949 56.100 -0.239 0.000 1.111 831 R CB -0.544 29.533 30.300 -0.372 0.000 1.049 831 R HN 0.256 nan 8.270 nan 0.000 0.490 832 R N -0.244 120.251 120.500 -0.008 0.000 3.266 832 R HA -0.204 4.137 4.340 0.001 0.000 0.245 832 R C -0.898 175.530 176.300 0.214 0.000 0.941 832 R CA 0.792 57.004 56.100 0.187 0.000 0.638 832 R CB -2.973 27.422 30.300 0.158 0.000 1.019 832 R HN 0.248 nan 8.270 nan 0.000 0.462 833 L N 0.690 122.038 121.223 0.209 0.000 2.309 833 L HA 0.441 4.782 4.340 0.001 0.000 0.282 833 L C 0.394 177.421 176.870 0.261 0.000 1.036 833 L CA -1.117 53.827 54.840 0.173 0.000 0.806 833 L CB 2.047 44.167 42.059 0.103 0.000 1.220 833 L HN -0.044 nan 8.230 nan 0.000 0.429 834 V N 3.132 123.136 119.914 0.150 0.000 2.328 834 V HA 0.094 4.214 4.120 0.001 0.000 0.278 834 V C 0.952 177.157 176.094 0.185 0.000 1.021 834 V CA -0.488 61.912 62.300 0.166 0.000 0.838 834 V CB 0.835 32.685 31.823 0.046 0.000 0.999 834 V HN 0.764 nan 8.190 nan 0.000 0.447 835 H N 5.502 124.679 119.070 0.178 0.000 2.353 835 H HA -0.091 4.465 4.556 0.001 0.000 0.300 835 H C 1.669 177.052 175.328 0.091 0.000 1.090 835 H CA 2.183 58.321 56.048 0.150 0.000 1.327 835 H CB 0.324 30.155 29.762 0.116 0.000 1.383 835 H HN 0.731 nan 8.280 nan 0.000 0.508 836 R N -0.728 119.970 120.500 0.330 0.000 3.977 836 R HA -0.202 4.138 4.340 0.001 0.000 0.428 836 R C -0.378 176.082 176.300 0.267 0.000 1.079 836 R CA 1.296 57.545 56.100 0.248 0.000 1.269 836 R CB -1.447 28.840 30.300 -0.022 0.000 1.856 836 R HN 0.380 nan 8.270 nan 0.000 0.551 837 D N -0.106 120.547 120.400 0.422 0.000 3.216 837 D HA 0.116 4.756 4.640 0.001 0.000 0.348 837 D C -1.113 175.196 176.300 0.015 0.000 1.407 837 D CA -0.453 53.664 54.000 0.195 0.000 0.744 837 D CB 0.346 41.199 40.800 0.089 0.000 1.264 837 D HN 0.047 nan 8.370 nan 0.000 0.543 838 L N 1.597 122.762 121.223 -0.096 0.000 2.462 838 L HA 0.658 4.998 4.340 0.001 0.000 0.272 838 L C -0.380 176.400 176.870 -0.151 0.000 1.166 838 L CA 0.363 55.029 54.840 -0.289 0.000 0.880 838 L CB 0.244 42.252 42.059 -0.086 0.000 1.142 838 L HN 0.246 nan 8.230 nan 0.000 0.473 839 A N 3.941 126.614 122.820 -0.245 0.000 2.564 839 A HA 0.745 5.065 4.320 0.001 0.000 0.291 839 A C 0.424 177.930 177.584 -0.131 0.000 1.102 839 A CA -0.120 51.759 52.037 -0.262 0.000 0.660 839 A CB 0.312 18.781 19.000 -0.885 0.000 1.283 839 A HN 0.982 nan 8.150 nan 0.000 0.430 840 A N 0.212 123.031 122.820 -0.001 0.000 1.930 840 A HA -0.067 4.253 4.320 0.001 0.000 0.217 840 A C 1.952 179.486 177.584 -0.084 0.000 1.175 840 A CA 1.819 53.848 52.037 -0.013 0.000 0.627 840 A CB -0.603 18.447 19.000 0.083 0.000 0.815 840 A HN 1.060 nan 8.150 nan 0.000 0.443 841 R N -0.602 119.828 120.500 -0.117 0.000 2.193 841 R HA -0.064 4.277 4.340 0.001 0.000 0.229 841 R C 0.058 176.260 176.300 -0.164 0.000 1.110 841 R CA 1.662 57.677 56.100 -0.143 0.000 0.988 841 R CB -0.403 29.775 30.300 -0.203 0.000 0.871 841 R HN 0.338 nan 8.270 nan 0.000 0.458 842 N N 0.649 119.234 118.700 -0.191 0.000 2.273 842 N HA 0.151 4.892 4.740 0.001 0.000 0.231 842 N C -1.178 174.232 175.510 -0.166 0.000 1.134 842 N CA -0.016 52.925 53.050 -0.182 0.000 0.856 842 N CB 1.528 39.889 38.487 -0.208 0.000 1.068 842 N HN -0.039 nan 8.380 nan 0.000 0.510 843 V N 1.782 121.606 119.914 -0.150 0.000 2.495 843 V HA 0.480 4.600 4.120 0.001 0.000 0.298 843 V C 0.085 176.089 176.094 -0.150 0.000 1.031 843 V CA -0.732 61.482 62.300 -0.143 0.000 0.871 843 V CB 2.096 33.825 31.823 -0.156 0.000 0.988 843 V HN -0.015 nan 8.190 nan 0.000 0.432 844 L N 4.361 125.507 121.223 -0.127 0.000 2.332 844 L HA 0.726 5.067 4.340 0.001 0.000 0.269 844 L C -0.641 176.123 176.870 -0.176 0.000 1.016 844 L CA -1.085 53.678 54.840 -0.128 0.000 0.809 844 L CB 1.985 44.000 42.059 -0.074 0.000 1.280 844 L HN 0.314 nan 8.230 nan 0.000 0.447 845 V N 1.027 120.832 119.914 -0.180 0.000 2.313 845 V HA 0.197 4.317 4.120 0.001 0.000 0.278 845 V C 0.768 176.826 176.094 -0.060 0.000 1.017 845 V CA -0.537 61.613 62.300 -0.250 0.000 0.823 845 V CB 1.005 32.531 31.823 -0.494 0.000 1.010 845 V HN 0.769 nan 8.190 nan 0.000 0.443 846 K N 3.104 123.442 120.400 -0.104 0.000 2.044 846 K HA 0.005 4.326 4.320 0.001 0.000 0.204 846 K C 0.875 177.538 176.600 0.104 0.000 1.049 846 K CA 1.645 57.916 56.287 -0.027 0.000 0.945 846 K CB 0.350 32.692 32.500 -0.264 0.000 0.724 846 K HN 0.821 nan 8.250 nan 0.000 0.440 847 T N -3.768 110.723 114.554 -0.105 0.000 2.841 847 T HA 0.317 4.668 4.350 0.001 0.000 0.296 847 T C -2.528 171.910 174.700 -0.437 0.000 1.166 847 T CA -1.745 60.154 62.100 -0.336 0.000 1.007 847 T CB 1.726 70.579 68.868 -0.026 0.000 1.253 847 T HN -0.236 nan 8.240 nan 0.000 0.511 848 P HA -0.112 nan 4.420 nan 0.000 0.218 848 P C 1.071 178.648 177.300 0.461 0.000 1.146 848 P CA 1.129 64.185 63.100 -0.073 0.000 0.813 848 P CB 0.045 31.782 31.700 0.063 0.000 0.778 849 Q N -1.328 118.666 119.800 0.323 0.000 2.201 849 Q HA 0.081 4.422 4.340 0.001 0.000 0.217 849 Q C -0.441 175.741 176.000 0.303 0.000 0.860 849 Q CA 0.155 56.146 55.803 0.312 0.000 0.984 849 Q CB -0.531 28.283 28.738 0.126 0.000 1.095 849 Q HN 0.410 nan 8.270 nan 0.000 0.477 850 H N -0.267 118.893 119.070 0.151 0.000 3.240 850 H HA 0.429 4.985 4.556 0.001 0.000 0.329 850 H C -1.320 174.024 175.328 0.028 0.000 1.024 850 H CA -0.752 55.362 56.048 0.110 0.000 1.487 850 H CB 1.487 31.277 29.762 0.047 0.000 1.909 850 H HN 0.103 nan 8.280 nan 0.000 0.465 851 V N 1.872 121.990 119.914 0.339 0.000 2.919 851 V HA 0.684 4.804 4.120 0.001 0.000 0.316 851 V C -0.695 175.538 176.094 0.233 0.000 1.077 851 V CA -0.865 61.485 62.300 0.083 0.000 0.977 851 V CB 2.162 33.887 31.823 -0.163 0.000 1.039 851 V HN 0.654 nan 8.190 nan 0.000 0.441 852 K N 2.398 122.838 120.400 0.067 0.000 2.469 852 K HA 0.660 4.981 4.320 0.001 0.000 0.254 852 K C -1.336 175.288 176.600 0.040 0.000 0.939 852 K CA -0.762 55.582 56.287 0.095 0.000 0.812 852 K CB 2.842 35.353 32.500 0.019 0.000 1.301 852 K HN 0.661 nan 8.250 nan 0.000 0.433 853 I N 0.794 121.409 120.570 0.075 0.000 2.662 853 I HA 0.214 4.385 4.170 0.001 0.000 0.291 853 I C 0.687 176.801 176.117 -0.006 0.000 1.046 853 I CA 0.246 61.549 61.300 0.006 0.000 1.361 853 I CB 1.599 39.618 38.000 0.031 0.000 1.429 853 I HN 0.593 nan 8.210 nan 0.000 0.558 854 T N 1.889 116.353 114.554 -0.151 0.000 2.654 854 T HA 0.217 4.567 4.350 0.001 0.000 0.289 854 T C -1.392 173.028 174.700 -0.466 0.000 1.062 854 T CA -0.362 61.591 62.100 -0.245 0.000 1.041 854 T CB 1.009 69.832 68.868 -0.074 0.000 1.417 854 T HN 0.772 nan 8.240 nan 0.000 0.510 855 D N 0.634 120.816 120.400 -0.362 0.000 3.437 855 D HA -0.129 4.512 4.640 0.001 0.000 0.243 855 D C -0.708 175.319 176.300 -0.454 0.000 1.104 855 D CA 0.313 54.158 54.000 -0.260 0.000 1.009 855 D CB -0.780 39.932 40.800 -0.146 0.000 0.937 855 D HN 0.422 nan 8.370 nan 0.000 0.417 856 F N 0.171 120.066 119.950 -0.093 0.000 2.660 856 F HA 0.248 4.776 4.527 0.001 0.000 0.297 856 F C 2.254 177.971 175.800 -0.138 0.000 1.132 856 F CA 0.191 58.071 58.000 -0.201 0.000 1.372 856 F CB 0.438 39.369 39.000 -0.115 0.000 1.003 856 F HN 0.332 nan 8.300 nan 0.000 0.524 857 G N 0.777 109.575 108.800 -0.004 0.000 2.556 857 G HA2 -0.251 3.709 3.960 0.001 0.000 0.220 857 G HA3 -0.251 3.709 3.960 0.001 0.000 0.220 857 G C 1.423 176.306 174.900 -0.029 0.000 1.156 857 G CA 0.996 46.094 45.100 -0.004 0.000 0.766 857 G HN 0.432 nan 8.290 nan 0.000 0.583 858 L N 0.507 121.685 121.223 -0.076 0.000 2.728 858 L HA 0.440 4.781 4.340 0.001 0.000 0.238 858 L C 1.465 178.272 176.870 -0.104 0.000 1.143 858 L CA -0.383 54.403 54.840 -0.091 0.000 0.937 858 L CB 0.024 42.026 42.059 -0.095 0.000 1.225 858 L HN 0.236 nan 8.230 nan 0.000 0.507 859 A N 1.993 124.767 122.820 -0.076 0.000 2.483 859 A HA 0.365 4.685 4.320 0.001 0.000 0.238 859 A C 0.245 177.815 177.584 -0.023 0.000 1.070 859 A CA 0.355 52.373 52.037 -0.033 0.000 0.770 859 A CB 0.264 19.311 19.000 0.079 0.000 1.008 859 A HN 0.472 nan 8.150 nan 0.000 0.497 860 K N 0.753 121.141 120.400 -0.019 0.000 2.533 860 K HA 0.695 5.015 4.320 0.001 0.000 0.284 860 K C -1.524 175.074 176.600 -0.002 0.000 1.025 860 K CA -0.954 55.318 56.287 -0.026 0.000 0.900 860 K CB 0.718 33.174 32.500 -0.075 0.000 1.519 860 K HN 0.394 nan 8.250 nan 0.000 0.432 861 L N 1.438 122.658 121.223 -0.004 0.000 2.395 861 L HA 0.290 4.630 4.340 0.001 0.000 0.269 861 L C -0.070 176.786 176.870 -0.022 0.000 1.133 861 L CA -1.118 53.725 54.840 0.006 0.000 0.812 861 L CB 0.660 42.727 42.059 0.013 0.000 1.125 861 L HN 0.529 nan 8.230 nan 0.000 0.452 862 L N 2.922 124.121 121.223 -0.040 0.000 2.499 862 L HA 0.313 4.654 4.340 0.001 0.000 0.273 862 L C 0.949 177.805 176.870 -0.024 0.000 1.195 862 L CA 1.734 56.524 54.840 -0.084 0.000 0.882 862 L CB 0.161 42.137 42.059 -0.138 0.000 1.133 862 L HN 0.833 nan 8.230 nan 0.000 0.483 863 G N 3.123 111.914 108.800 -0.015 0.000 3.586 863 G HA2 -0.241 3.719 3.960 0.001 0.000 0.212 863 G HA3 -0.241 3.719 3.960 0.001 0.000 0.212 863 G C 0.585 175.483 174.900 -0.002 0.000 1.411 863 G CA 0.136 45.237 45.100 0.000 0.000 0.898 863 G HN 1.472 nan 8.290 nan 0.000 0.575 864 A N 0.967 123.781 122.820 -0.010 0.000 2.624 864 A HA 0.380 4.701 4.320 0.001 0.000 0.231 864 A C 0.614 178.186 177.584 -0.021 0.000 1.034 864 A CA 1.511 53.537 52.037 -0.017 0.000 0.754 864 A CB 0.138 19.123 19.000 -0.025 0.000 0.953 864 A HN 0.628 nan 8.150 nan 0.000 0.509 865 E N 1.410 121.597 120.200 -0.022 0.000 2.266 865 E HA 0.518 4.869 4.350 0.001 0.000 0.277 865 E C 0.172 176.751 176.600 -0.035 0.000 1.018 865 E CA 0.180 56.569 56.400 -0.019 0.000 0.840 865 E CB 0.723 30.416 29.700 -0.012 0.000 1.082 865 E HN 0.708 nan 8.360 nan 0.000 0.395 876 V N 0.741 120.666 119.914 0.018 0.000 2.384 876 V HA 0.699 4.820 4.120 0.001 0.000 0.287 876 V C -2.494 173.632 176.094 0.053 0.000 1.020 876 V CA -1.559 60.766 62.300 0.042 0.000 0.850 876 V CB 0.931 32.783 31.823 0.048 0.000 0.987 876 V HN 0.646 nan 8.190 nan 0.000 0.436 877 P HA 0.526 nan 4.420 nan 0.000 0.284 877 P C 0.389 177.824 177.300 0.226 0.000 1.432 877 P CA -0.361 62.828 63.100 0.147 0.000 0.929 877 P CB 1.762 33.503 31.700 0.068 0.000 1.158 878 I N 2.814 123.478 120.570 0.156 0.000 2.286 878 I HA -0.173 3.998 4.170 0.001 0.000 0.245 878 I C 2.147 178.273 176.117 0.015 0.000 1.104 878 I CA 1.487 62.809 61.300 0.037 0.000 1.397 878 I CB -0.488 37.487 38.000 -0.041 0.000 1.072 878 I HN 0.210 nan 8.210 nan 0.000 0.417 879 K N -0.513 119.935 120.400 0.080 0.000 2.360 879 K HA -0.133 4.187 4.320 0.001 0.000 0.201 879 K C 1.312 177.827 176.600 -0.141 0.000 1.046 879 K CA 0.971 57.192 56.287 -0.109 0.000 0.945 879 K CB -0.126 32.254 32.500 -0.201 0.000 0.750 879 K HN 0.445 nan 8.250 nan 0.000 0.464 880 W N 0.495 121.847 121.300 0.087 0.000 3.239 880 W HA 0.267 4.928 4.660 0.001 0.000 0.348 880 W C 0.169 176.740 176.519 0.087 0.000 1.183 880 W CA -0.435 57.005 57.345 0.159 0.000 1.819 880 W CB 0.181 29.729 29.460 0.146 0.000 1.091 880 W HN -0.008 nan 8.180 nan 0.000 0.629 881 M N 0.156 119.794 119.600 0.063 0.000 2.363 881 M HA 0.454 4.934 4.480 0.001 0.000 0.343 881 M C 0.591 176.413 176.300 -0.797 0.000 1.165 881 M CA -0.308 54.868 55.300 -0.206 0.000 1.046 881 M CB 1.614 34.119 32.600 -0.159 0.000 1.648 881 M HN -0.249 nan 8.290 nan 0.000 0.452 882 A N 1.758 124.013 122.820 -0.942 0.000 2.386 882 A HA 0.215 4.536 4.320 0.001 0.000 0.246 882 A C 0.769 177.708 177.584 -1.076 0.000 1.089 882 A CA -0.417 50.714 52.037 -1.511 0.000 0.790 882 A CB 0.240 18.860 19.000 -0.633 0.000 1.042 882 A HN 0.953 nan 8.150 nan 0.000 0.497 883 L N 0.566 121.150 121.223 -1.065 0.000 1.976 883 L HA -0.143 4.197 4.340 0.001 0.000 0.209 883 L C 2.350 178.957 176.870 -0.438 0.000 1.071 883 L CA 2.826 57.325 54.840 -0.568 0.000 0.746 883 L CB -0.987 40.890 42.059 -0.304 0.000 0.890 883 L HN 0.863 nan 8.230 nan 0.000 0.432 884 E N -1.206 118.785 120.200 -0.348 0.000 2.333 884 E HA -0.173 4.177 4.350 0.001 0.000 0.200 884 E C 1.889 178.279 176.600 -0.350 0.000 1.010 884 E CA 1.332 57.551 56.400 -0.301 0.000 0.841 884 E CB -0.624 28.994 29.700 -0.136 0.000 0.757 884 E HN 0.408 nan 8.360 nan 0.000 0.508 885 S N -0.287 115.142 115.700 -0.451 0.000 2.478 885 S HA 0.197 4.668 4.470 0.001 0.000 0.222 885 S C 1.650 175.994 174.600 -0.427 0.000 1.008 885 S CA 0.208 58.056 58.200 -0.588 0.000 0.928 885 S CB 0.044 62.785 63.200 -0.766 0.000 0.781 885 S HN 0.248 nan 8.310 nan 0.000 0.518 886 I N 0.632 120.977 120.570 -0.374 0.000 3.228 886 I HA 0.060 4.230 4.170 0.001 0.000 0.279 886 I C 1.593 177.560 176.117 -0.249 0.000 1.221 886 I CA 0.601 61.737 61.300 -0.273 0.000 1.458 886 I CB -0.062 37.776 38.000 -0.270 0.000 1.105 886 I HN 0.205 nan 8.210 nan 0.000 0.445 887 L N 0.058 121.069 121.223 -0.355 0.000 2.185 887 L HA 0.025 4.366 4.340 0.001 0.000 0.198 887 L C 1.680 178.389 176.870 -0.270 0.000 1.079 887 L CA 0.907 55.490 54.840 -0.428 0.000 0.780 887 L CB -0.500 41.070 42.059 -0.814 0.000 0.955 887 L HN 0.310 nan 8.230 nan 0.000 0.462 888 H N -0.251 118.759 119.070 -0.100 0.000 2.528 888 H HA 0.227 4.783 4.556 0.001 0.000 0.282 888 H C 0.308 175.596 175.328 -0.066 0.000 1.097 888 H CA -0.352 55.655 56.048 -0.068 0.000 1.121 888 H CB 0.183 29.911 29.762 -0.056 0.000 1.590 888 H HN 0.147 nan 8.280 nan 0.000 0.553 889 R N 0.872 121.344 120.500 -0.046 0.000 3.610 889 R HA -0.162 4.179 4.340 0.001 0.000 0.274 889 R C -0.795 175.502 176.300 -0.004 0.000 1.123 889 R CA 0.134 56.212 56.100 -0.036 0.000 0.747 889 R CB -2.073 28.292 30.300 0.108 0.000 1.149 889 R HN 0.317 nan 8.270 nan 0.000 0.471 890 I N 1.294 121.803 120.570 -0.101 0.000 2.416 890 I HA 0.164 4.334 4.170 0.001 0.000 0.288 890 I C 0.110 176.112 176.117 -0.192 0.000 1.051 890 I CA -0.152 61.127 61.300 -0.035 0.000 1.375 890 I CB 0.572 38.572 38.000 0.000 0.000 1.407 890 I HN -0.002 nan 8.210 nan 0.000 0.516 891 Y N 3.758 124.061 120.300 0.004 0.000 2.499 891 Y HA 0.635 5.185 4.550 0.001 0.000 0.347 891 Y C 0.335 176.233 175.900 -0.004 0.000 0.987 891 Y CA -0.527 57.578 58.100 0.009 0.000 1.044 891 Y CB 2.389 40.855 38.460 0.010 0.000 1.245 891 Y HN 0.543 nan 8.280 nan 0.000 0.461 892 T N -1.016 113.637 114.554 0.165 0.000 2.733 892 T HA 0.186 4.536 4.350 0.001 0.000 0.312 892 T C 0.182 174.943 174.700 0.103 0.000 1.590 892 T CA -0.560 61.570 62.100 0.049 0.000 1.005 892 T CB 0.628 69.530 68.868 0.057 0.000 1.528 892 T HN 0.752 nan 8.240 nan 0.000 0.496 893 H N 0.937 120.128 119.070 0.202 0.000 2.390 893 H HA -0.064 4.492 4.556 0.001 0.000 0.298 893 H C 1.987 177.489 175.328 0.291 0.000 1.106 893 H CA 1.953 58.164 56.048 0.273 0.000 1.297 893 H CB 0.082 29.989 29.762 0.241 0.000 1.375 893 H HN 0.445 nan 8.280 nan 0.000 0.509 894 Q N 0.383 120.354 119.800 0.286 0.000 2.291 894 Q HA -0.074 4.267 4.340 0.001 0.000 0.206 894 Q C 2.386 178.524 176.000 0.230 0.000 0.976 894 Q CA 1.212 57.127 55.803 0.186 0.000 0.875 894 Q CB -0.272 28.546 28.738 0.133 0.000 0.927 894 Q HN 0.598 nan 8.270 nan 0.000 0.450 895 S N -0.032 115.812 115.700 0.241 0.000 2.425 895 S HA -0.073 4.397 4.470 0.001 0.000 0.225 895 S C 1.353 176.173 174.600 0.367 0.000 1.024 895 S CA 0.650 58.995 58.200 0.243 0.000 0.951 895 S CB 0.015 63.272 63.200 0.095 0.000 0.796 895 S HN 0.083 nan 8.310 nan 0.000 0.498 896 D N 1.986 122.643 120.400 0.428 0.000 2.123 896 D HA -0.063 4.577 4.640 0.001 0.000 0.196 896 D C 2.058 178.750 176.300 0.654 0.000 0.992 896 D CA 0.993 55.325 54.000 0.552 0.000 0.833 896 D CB -0.649 40.521 40.800 0.616 0.000 0.954 896 D HN 0.292 nan 8.370 nan 0.000 0.455 897 V N 0.756 120.932 119.914 0.436 0.000 2.282 897 V HA -0.247 3.874 4.120 0.001 0.000 0.249 897 V C 2.181 178.490 176.094 0.358 0.000 1.057 897 V CA 1.645 63.990 62.300 0.075 0.000 1.032 897 V CB -0.533 31.148 31.823 -0.236 0.000 0.645 897 V HN 0.406 nan 8.190 nan 0.000 0.447 898 W N 1.331 122.777 121.300 0.244 0.000 2.317 898 W HA -0.241 4.420 4.660 0.001 0.000 0.318 898 W C 2.635 179.434 176.519 0.468 0.000 1.227 898 W CA 2.485 60.054 57.345 0.373 0.000 1.269 898 W CB -0.799 28.840 29.460 0.299 0.000 1.155 898 W HN 0.383 nan 8.180 nan 0.000 0.484 899 S N -0.241 115.949 115.700 0.817 0.000 2.382 899 S HA -0.270 4.200 4.470 0.001 0.000 0.228 899 S C 1.509 176.486 174.600 0.628 0.000 1.027 899 S CA 1.542 60.175 58.200 0.722 0.000 0.991 899 S CB -1.239 62.296 63.200 0.559 0.000 0.823 899 S HN 0.426 nan 8.310 nan 0.000 0.469 900 Y N 2.795 123.365 120.300 0.451 0.000 2.081 900 Y HA -0.192 4.359 4.550 0.001 0.000 0.280 900 Y C 2.510 178.595 175.900 0.308 0.000 1.163 900 Y CA 1.501 59.819 58.100 0.365 0.000 1.135 900 Y CB -1.119 37.592 38.460 0.418 0.000 0.970 900 Y HN 0.222 nan 8.280 nan 0.000 0.498 901 G N -0.312 108.772 108.800 0.474 0.000 2.556 901 G HA2 -0.326 3.635 3.960 0.001 0.000 0.220 901 G HA3 -0.326 3.635 3.960 0.001 0.000 0.220 901 G C 1.615 176.795 174.900 0.468 0.000 1.156 901 G CA 2.022 47.263 45.100 0.235 0.000 0.766 901 G HN 0.417 nan 8.290 nan 0.000 0.583 902 V N 0.574 120.855 119.914 0.612 0.000 2.453 902 V HA -0.131 3.989 4.120 0.001 0.000 0.247 902 V C 3.058 179.401 176.094 0.415 0.000 1.048 902 V CA 2.191 64.762 62.300 0.452 0.000 1.049 902 V CB -0.974 30.945 31.823 0.160 0.000 0.672 902 V HN 0.380 nan 8.190 nan 0.000 0.457 903 T N 0.298 115.076 114.554 0.373 0.000 2.746 903 T HA -0.157 4.193 4.350 0.001 0.000 0.267 903 T C 1.991 176.759 174.700 0.113 0.000 1.039 903 T CA 1.626 63.883 62.100 0.261 0.000 1.142 903 T CB -0.222 68.699 68.868 0.088 0.000 0.866 903 T HN 0.284 nan 8.240 nan 0.000 0.444 904 V N -0.074 119.830 119.914 -0.015 0.000 2.343 904 V HA -0.147 3.973 4.120 0.001 0.000 0.247 904 V C 1.983 178.135 176.094 0.098 0.000 1.051 904 V CA 1.469 63.723 62.300 -0.076 0.000 1.036 904 V CB -0.628 31.096 31.823 -0.166 0.000 0.654 904 V HN 0.660 nan 8.190 nan 0.000 0.451 905 W N 1.243 122.587 121.300 0.074 0.000 2.342 905 W HA -0.184 4.476 4.660 0.001 0.000 0.297 905 W C 2.337 178.879 176.519 0.039 0.000 1.213 905 W CA 1.996 59.406 57.345 0.108 0.000 1.251 905 W CB -0.004 29.596 29.460 0.233 0.000 1.136 905 W HN 0.313 nan 8.180 nan 0.000 0.526 906 E N 0.215 120.618 120.200 0.339 0.000 2.051 906 E HA -0.266 4.084 4.350 0.001 0.000 0.192 906 E C 2.189 178.749 176.600 -0.067 0.000 0.991 906 E CA 1.851 58.355 56.400 0.174 0.000 0.799 906 E CB -0.753 29.131 29.700 0.307 0.000 0.748 906 E HN 0.366 nan 8.360 nan 0.000 0.449 907 L N 0.040 121.232 121.223 -0.051 0.000 2.017 907 L HA -0.187 4.154 4.340 0.001 0.000 0.208 907 L C 2.521 179.177 176.870 -0.357 0.000 1.073 907 L CA 0.773 55.548 54.840 -0.108 0.000 0.745 907 L CB -0.368 41.690 42.059 -0.001 0.000 0.894 907 L HN 0.190 nan 8.230 nan 0.000 0.432 908 M N -0.015 119.381 119.600 -0.340 0.000 2.267 908 M HA -0.130 4.351 4.480 0.001 0.000 0.263 908 M C 1.963 177.898 176.300 -0.607 0.000 1.063 908 M CA 1.753 56.786 55.300 -0.445 0.000 1.090 908 M CB -1.025 31.409 32.600 -0.278 0.000 1.392 908 M HN 0.390 nan 8.290 nan 0.000 0.422 909 T N -4.549 109.626 114.554 -0.632 0.000 3.186 909 T HA 0.213 4.564 4.350 0.001 0.000 0.257 909 T C 0.363 174.983 174.700 -0.133 0.000 1.029 909 T CA -0.458 61.351 62.100 -0.485 0.000 0.916 909 T CB -0.788 67.547 68.868 -0.890 0.000 1.041 909 T HN 0.239 nan 8.240 nan 0.000 0.562 910 F N 1.445 121.328 119.950 -0.112 0.000 3.084 910 F HA -0.124 4.404 4.527 0.001 0.000 0.286 910 F C 1.421 177.217 175.800 -0.007 0.000 0.855 910 F CA 0.956 58.944 58.000 -0.021 0.000 1.091 910 F CB -2.121 36.870 39.000 -0.016 0.000 1.177 910 F HN 0.677 nan 8.300 nan 0.000 0.542 911 G N -0.710 108.129 108.800 0.065 0.000 2.131 911 G HA2 -0.123 3.837 3.960 0.001 0.000 0.201 911 G HA3 -0.123 3.837 3.960 0.001 0.000 0.201 911 G C 0.248 175.222 174.900 0.123 0.000 1.000 911 G CA -0.109 45.056 45.100 0.107 0.000 0.680 911 G HN 0.648 nan 8.290 nan 0.000 0.514 912 S N -0.136 115.606 115.700 0.070 0.000 2.580 912 S HA 0.398 4.869 4.470 0.001 0.000 0.266 912 S C 0.612 175.403 174.600 0.317 0.000 1.354 912 S CA 0.057 58.351 58.200 0.157 0.000 1.008 912 S CB 0.906 64.175 63.200 0.115 0.000 0.898 912 S HN 0.477 nan 8.310 nan 0.000 0.555 913 K N 2.064 122.623 120.400 0.264 0.000 2.248 913 K HA 0.311 4.632 4.320 0.001 0.000 0.281 913 K C -2.677 173.982 176.600 0.098 0.000 1.054 913 K CA -1.784 54.629 56.287 0.209 0.000 0.903 913 K CB 0.295 32.886 32.500 0.152 0.000 1.077 913 K HN 0.283 nan 8.250 nan 0.000 0.474 914 P HA -0.119 nan 4.420 nan 0.000 0.261 914 P C -1.083 176.027 177.300 -0.316 0.000 1.183 914 P CA 0.271 62.975 63.100 -0.660 0.000 0.761 914 P CB -0.030 31.202 31.700 -0.779 0.000 0.785 915 Y N 0.312 120.408 120.300 -0.340 0.000 3.037 915 Y HA -0.318 4.233 4.550 0.001 0.000 0.204 915 Y C 1.556 177.388 175.900 -0.112 0.000 1.275 915 Y CA 0.434 58.406 58.100 -0.215 0.000 1.066 915 Y CB -2.536 35.782 38.460 -0.237 0.000 1.305 915 Y HN 0.388 nan 8.280 nan 0.000 0.499 916 D N 0.974 121.398 120.400 0.040 0.000 2.321 916 D HA -0.233 4.408 4.640 0.001 0.000 0.194 916 D C 2.202 178.536 176.300 0.057 0.000 1.013 916 D CA 2.176 56.212 54.000 0.060 0.000 0.863 916 D CB -0.507 40.332 40.800 0.064 0.000 1.011 916 D HN 0.548 nan 8.370 nan 0.000 0.457 917 G N 0.912 109.742 108.800 0.049 0.000 2.553 917 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 917 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 917 G C 1.024 175.942 174.900 0.030 0.000 1.195 917 G CA 0.883 46.005 45.100 0.037 0.000 0.779 917 G HN 0.430 nan 8.290 nan 0.000 0.577 918 I N 3.237 123.826 120.570 0.032 0.000 2.880 918 I HA 0.060 4.230 4.170 0.001 0.000 0.296 918 I C -1.634 174.475 176.117 -0.013 0.000 1.220 918 I CA -1.017 60.283 61.300 0.000 0.000 1.435 918 I CB 0.579 38.568 38.000 -0.019 0.000 1.339 918 I HN 0.151 nan 8.210 nan 0.000 0.583 919 P HA 0.184 nan 4.420 nan 0.000 0.286 919 P C -0.048 177.215 177.300 -0.062 0.000 1.261 919 P CA -0.606 62.476 63.100 -0.029 0.000 0.821 919 P CB 1.507 33.195 31.700 -0.019 0.000 1.013 920 A N 1.984 124.773 122.820 -0.051 0.000 2.131 920 A HA -0.158 4.163 4.320 0.001 0.000 0.220 920 A C 2.294 179.826 177.584 -0.087 0.000 1.158 920 A CA 2.005 53.996 52.037 -0.077 0.000 0.665 920 A CB -1.387 17.592 19.000 -0.035 0.000 0.795 920 A HN 0.606 nan 8.150 nan 0.000 0.460 921 S N 0.132 115.793 115.700 -0.065 0.000 2.453 921 S HA -0.138 4.333 4.470 0.001 0.000 0.231 921 S C 1.389 175.943 174.600 -0.076 0.000 1.005 921 S CA 1.335 59.499 58.200 -0.059 0.000 0.949 921 S CB -0.238 62.939 63.200 -0.039 0.000 0.774 921 S HN 0.829 nan 8.310 nan 0.000 0.510 922 E N -0.412 119.732 120.200 -0.093 0.000 2.758 922 E HA 0.250 4.600 4.350 0.001 0.000 0.215 922 E C 1.195 177.708 176.600 -0.145 0.000 0.985 922 E CA -0.333 56.008 56.400 -0.099 0.000 1.102 922 E CB 0.005 29.662 29.700 -0.072 0.000 1.042 922 E HN 0.314 nan 8.360 nan 0.000 0.480 923 I N 2.135 122.584 120.570 -0.202 0.000 2.142 923 I HA -0.273 3.898 4.170 0.001 0.000 0.240 923 I C 2.632 178.598 176.117 -0.253 0.000 1.078 923 I CA 1.996 63.108 61.300 -0.313 0.000 1.343 923 I CB -1.191 36.568 38.000 -0.401 0.000 1.046 923 I HN 0.380 nan 8.210 nan 0.000 0.405 924 S N -0.336 115.242 115.700 -0.204 0.000 2.400 924 S HA -0.189 4.281 4.470 0.001 0.000 0.232 924 S C 2.242 176.760 174.600 -0.137 0.000 1.025 924 S CA 1.746 59.837 58.200 -0.183 0.000 0.993 924 S CB -0.566 62.533 63.200 -0.168 0.000 0.808 924 S HN 0.391 nan 8.310 nan 0.000 0.478 925 S N 1.437 117.066 115.700 -0.117 0.000 2.338 925 S HA 0.021 4.492 4.470 0.001 0.000 0.218 925 S C 1.785 176.341 174.600 -0.074 0.000 1.032 925 S CA 1.228 59.378 58.200 -0.083 0.000 0.999 925 S CB -0.716 62.442 63.200 -0.070 0.000 0.905 925 S HN 0.605 nan 8.310 nan 0.000 0.439 926 I N 1.650 122.166 120.570 -0.090 0.000 2.074 926 I HA -0.289 3.881 4.170 0.001 0.000 0.238 926 I C 2.245 178.330 176.117 -0.054 0.000 1.037 926 I CA 1.660 62.916 61.300 -0.074 0.000 1.301 926 I CB -0.581 37.354 38.000 -0.110 0.000 1.016 926 I HN 0.338 nan 8.210 nan 0.000 0.400 927 L N 0.088 121.265 121.223 -0.077 0.000 2.129 927 L HA -0.246 4.094 4.340 0.001 0.000 0.212 927 L C 2.501 179.378 176.870 0.012 0.000 1.087 927 L CA 1.392 56.227 54.840 -0.008 0.000 0.757 927 L CB -0.727 41.331 42.059 -0.001 0.000 0.896 927 L HN 0.332 nan 8.230 nan 0.000 0.434 928 E N 0.364 120.549 120.200 -0.025 0.000 2.077 928 E HA -0.226 4.124 4.350 0.001 0.000 0.193 928 E C 2.146 178.747 176.600 0.001 0.000 0.989 928 E CA 1.113 57.503 56.400 -0.015 0.000 0.800 928 E CB -0.016 29.663 29.700 -0.035 0.000 0.746 928 E HN 0.470 nan 8.360 nan 0.000 0.452 929 K N -0.862 119.536 120.400 -0.004 0.000 2.280 929 K HA -0.083 4.238 4.320 0.001 0.000 0.202 929 K C 1.220 177.830 176.600 0.018 0.000 1.047 929 K CA 0.798 57.087 56.287 0.004 0.000 0.942 929 K CB 0.186 32.686 32.500 -0.001 0.000 0.739 929 K HN 0.293 nan 8.250 nan 0.000 0.457 930 G N 1.853 110.668 108.800 0.027 0.000 2.159 930 G HA2 -0.233 3.727 3.960 0.001 0.000 0.170 930 G HA3 -0.233 3.727 3.960 0.001 0.000 0.170 930 G C -0.307 174.619 174.900 0.043 0.000 1.007 930 G CA -0.103 45.022 45.100 0.041 0.000 0.672 930 G HN 0.372 nan 8.290 nan 0.000 0.507 931 E N 0.656 120.877 120.200 0.034 0.000 2.354 931 E HA 0.612 4.962 4.350 0.001 0.000 0.269 931 E C 0.542 177.160 176.600 0.030 0.000 1.036 931 E CA -0.328 56.093 56.400 0.036 0.000 0.876 931 E CB 0.496 30.214 29.700 0.030 0.000 1.009 931 E HN 0.184 nan 8.360 nan 0.000 0.416 932 R N 2.578 123.086 120.500 0.013 0.000 2.869 932 R HA 0.431 4.771 4.340 0.001 0.000 0.263 932 R C -0.663 175.527 176.300 -0.183 0.000 1.066 932 R CA -1.100 54.935 56.100 -0.109 0.000 0.960 932 R CB 0.388 30.691 30.300 0.004 0.000 1.221 932 R HN 0.606 nan 8.270 nan 0.000 0.474 933 L N 3.616 124.498 121.223 -0.568 0.000 2.506 933 L HA 0.108 4.448 4.340 0.001 0.000 0.281 933 L C -1.456 175.426 176.870 0.020 0.000 1.228 933 L CA -0.933 53.516 54.840 -0.652 0.000 0.850 933 L CB -0.047 41.178 42.059 -1.390 0.000 1.110 933 L HN 0.289 nan 8.230 nan 0.000 0.496 934 P HA -0.042 nan 4.420 nan 0.000 0.273 934 P C -1.184 176.244 177.300 0.213 0.000 1.250 934 P CA -0.509 62.724 63.100 0.222 0.000 0.793 934 P CB 0.519 32.314 31.700 0.158 0.000 1.011 935 Q N 1.079 120.674 119.800 -0.341 0.000 2.295 935 Q HA 0.243 4.583 4.340 0.001 0.000 0.259 935 Q C -2.082 173.721 176.000 -0.329 0.000 0.976 935 Q CA -1.819 53.398 55.803 -0.975 0.000 0.923 935 Q CB 0.044 28.013 28.738 -1.282 0.000 1.185 935 Q HN 0.249 nan 8.270 nan 0.000 0.410 936 P HA 0.057 nan 4.420 nan 0.000 0.268 936 P C -2.271 174.941 177.300 -0.147 0.000 1.205 936 P CA -1.037 61.934 63.100 -0.215 0.000 0.771 936 P CB 0.478 31.989 31.700 -0.315 0.000 0.858 937 P HA -0.175 nan 4.420 nan 0.000 0.217 937 P C 1.158 178.446 177.300 -0.020 0.000 1.151 937 P CA 1.343 64.418 63.100 -0.043 0.000 0.849 937 P CB -0.389 31.304 31.700 -0.012 0.000 0.787 938 I N -5.435 115.132 120.570 -0.004 0.000 3.564 938 I HA 0.097 4.268 4.170 0.001 0.000 0.294 938 I C 0.057 176.177 176.117 0.006 0.000 1.289 938 I CA 0.102 61.417 61.300 0.025 0.000 1.325 938 I CB -0.763 37.285 38.000 0.079 0.000 1.039 938 I HN -0.210 nan 8.210 nan 0.000 0.474 939 C N 3.002 122.288 119.300 -0.022 0.000 2.307 939 C HA 0.453 4.913 4.460 0.001 0.000 0.340 939 C C 1.369 176.371 174.990 0.021 0.000 1.275 939 C CA -0.407 58.614 59.018 0.006 0.000 1.811 939 C CB 0.482 28.216 27.740 -0.011 0.000 2.372 939 C HN 0.591 nan 8.230 nan 0.000 0.531 940 T N 0.919 115.508 114.554 0.059 0.000 2.766 940 T HA 0.138 4.489 4.350 0.001 0.000 0.295 940 T C 1.325 176.083 174.700 0.098 0.000 1.024 940 T CA -0.407 61.730 62.100 0.062 0.000 1.018 940 T CB 0.511 69.425 68.868 0.077 0.000 1.002 940 T HN 0.630 nan 8.240 nan 0.000 0.532 941 I N 0.331 120.955 120.570 0.091 0.000 2.361 941 I HA -0.174 3.997 4.170 0.001 0.000 0.251 941 I C 1.547 177.728 176.117 0.107 0.000 1.133 941 I CA 1.818 63.194 61.300 0.126 0.000 1.413 941 I CB -0.344 37.709 38.000 0.088 0.000 1.073 941 I HN 0.707 nan 8.210 nan 0.000 0.424 942 D N 0.129 120.585 120.400 0.095 0.000 2.104 942 D HA -0.200 4.440 4.640 0.001 0.000 0.194 942 D C 2.232 178.529 176.300 -0.006 0.000 0.994 942 D CA 1.552 55.589 54.000 0.061 0.000 0.830 942 D CB -0.251 40.656 40.800 0.178 0.000 0.959 942 D HN 0.230 nan 8.370 nan 0.000 0.452 943 V N -0.132 119.814 119.914 0.052 0.000 2.323 943 V HA -0.234 3.886 4.120 0.001 0.000 0.244 943 V C 1.940 178.077 176.094 0.071 0.000 1.041 943 V CA 1.339 63.650 62.300 0.018 0.000 1.025 943 V CB -0.599 31.289 31.823 0.107 0.000 0.656 943 V HN 0.311 nan 8.190 nan 0.000 0.451 944 Y N -0.284 120.000 120.300 -0.027 0.000 2.224 944 Y HA -0.340 4.210 4.550 0.001 0.000 0.289 944 Y C 2.560 178.398 175.900 -0.102 0.000 1.146 944 Y CA 2.032 60.111 58.100 -0.034 0.000 1.182 944 Y CB 0.020 38.487 38.460 0.012 0.000 0.983 944 Y HN 0.267 nan 8.280 nan 0.000 0.524 945 M N 0.140 119.669 119.600 -0.119 0.000 2.213 945 M HA -0.200 4.280 4.480 0.001 0.000 0.263 945 M C 1.657 177.786 176.300 -0.285 0.000 1.062 945 M CA 1.734 56.897 55.300 -0.229 0.000 1.105 945 M CB -0.349 32.183 32.600 -0.113 0.000 1.385 945 M HN 0.353 nan 8.290 nan 0.000 0.417 946 I N -0.868 119.553 120.570 -0.248 0.000 2.353 946 I HA -0.286 3.885 4.170 0.001 0.000 0.248 946 I C 2.223 178.133 176.117 -0.344 0.000 1.119 946 I CA 1.097 62.237 61.300 -0.266 0.000 1.417 946 I CB -0.325 37.516 38.000 -0.266 0.000 1.078 946 I HN 0.348 nan 8.210 nan 0.000 0.421 947 M N -0.186 119.178 119.600 -0.393 0.000 2.080 947 M HA -0.202 4.279 4.480 0.001 0.000 0.260 947 M C 2.375 177.908 176.300 -1.278 0.000 1.068 947 M CA 1.615 56.461 55.300 -0.758 0.000 1.109 947 M CB -0.450 31.805 32.600 -0.574 0.000 1.342 947 M HN 0.087 nan 8.290 nan 0.000 0.405 948 V N 0.403 119.751 119.914 -0.944 0.000 2.515 948 V HA -0.242 3.878 4.120 0.001 0.000 0.250 948 V C 2.177 177.961 176.094 -0.517 0.000 1.058 948 V CA 1.622 63.488 62.300 -0.723 0.000 1.064 948 V CB -0.697 30.799 31.823 -0.545 0.000 0.675 948 V HN 0.441 nan 8.190 nan 0.000 0.461 949 K N -0.780 119.348 120.400 -0.453 0.000 2.148 949 K HA -0.150 4.170 4.320 0.001 0.000 0.204 949 K C 2.127 178.546 176.600 -0.302 0.000 1.050 949 K CA 1.605 57.713 56.287 -0.299 0.000 0.942 949 K CB -0.375 31.981 32.500 -0.240 0.000 0.724 949 K HN 0.462 nan 8.250 nan 0.000 0.446 950 C N -0.121 118.902 119.300 -0.461 0.000 2.419 950 C HA -0.076 4.385 4.460 0.001 0.000 0.283 950 C C 1.046 175.819 174.990 -0.361 0.000 1.373 950 C CA 0.039 58.822 59.018 -0.391 0.000 1.781 950 C CB -0.768 26.681 27.740 -0.485 0.000 1.886 950 C HN 0.542 nan 8.230 nan 0.000 0.520 951 W N 0.170 121.136 121.300 -0.557 0.000 2.817 951 W HA 0.434 5.095 4.660 0.001 0.000 0.433 951 W C 0.024 176.241 176.519 -0.504 0.000 0.838 951 W CA -0.998 55.692 57.345 -1.092 0.000 2.356 951 W CB -1.025 27.737 29.460 -1.164 0.000 1.216 951 W HN 0.213 nan 8.180 nan 0.000 0.793 952 M N 0.575 120.174 119.600 -0.001 0.000 2.180 952 M HA 0.125 4.605 4.480 0.001 0.000 0.358 952 M C 1.549 177.982 176.300 0.223 0.000 1.233 952 M CA -0.230 55.121 55.300 0.085 0.000 1.114 952 M CB 1.628 34.246 32.600 0.030 0.000 1.594 952 M HN -0.052 nan 8.290 nan 0.000 0.467 953 I N 1.334 122.023 120.570 0.199 0.000 2.145 953 I HA -0.283 3.888 4.170 0.001 0.000 0.244 953 I C 1.056 177.257 176.117 0.140 0.000 1.075 953 I CA 1.552 62.963 61.300 0.185 0.000 1.332 953 I CB -0.116 37.953 38.000 0.116 0.000 1.033 953 I HN 0.727 nan 8.210 nan 0.000 0.410 954 D N 0.764 121.223 120.400 0.099 0.000 2.416 954 D HA 0.198 4.838 4.640 0.001 0.000 0.240 954 D C 1.107 177.456 176.300 0.081 0.000 1.250 954 D CA 0.481 54.526 54.000 0.075 0.000 0.967 954 D CB 1.039 41.868 40.800 0.048 0.000 1.059 954 D HN 0.256 nan 8.370 nan 0.000 0.512 955 A N 4.183 127.061 122.820 0.098 0.000 1.971 955 A HA -0.261 4.059 4.320 0.001 0.000 0.222 955 A C 1.739 179.363 177.584 0.066 0.000 1.182 955 A CA 1.710 53.809 52.037 0.103 0.000 0.649 955 A CB -0.242 18.818 19.000 0.100 0.000 0.818 955 A HN 0.583 nan 8.150 nan 0.000 0.458 956 D N -0.377 120.053 120.400 0.050 0.000 2.312 956 D HA -0.016 4.624 4.640 0.001 0.000 0.211 956 D C 1.862 178.169 176.300 0.012 0.000 0.964 956 D CA 1.166 55.185 54.000 0.032 0.000 0.877 956 D CB -0.237 40.580 40.800 0.029 0.000 0.924 956 D HN 0.414 nan 8.370 nan 0.000 0.515 957 S N 0.176 115.884 115.700 0.014 0.000 2.522 957 S HA 0.004 4.474 4.470 0.001 0.000 0.227 957 S C 1.102 175.686 174.600 -0.026 0.000 0.986 957 S CA 0.011 58.208 58.200 -0.006 0.000 0.929 957 S CB 0.431 63.632 63.200 0.002 0.000 0.769 957 S HN 0.123 nan 8.310 nan 0.000 0.529 958 R N 1.724 122.214 120.500 -0.018 0.000 2.615 958 R HA 0.287 4.627 4.340 0.001 0.000 0.270 958 R C -2.595 173.647 176.300 -0.097 0.000 1.081 958 R CA -1.771 54.298 56.100 -0.052 0.000 1.154 958 R CB 0.022 30.319 30.300 -0.004 0.000 1.063 958 R HN 0.030 nan 8.270 nan 0.000 0.519 959 P HA 0.020 nan 4.420 nan 0.000 0.272 959 P C -1.098 176.062 177.300 -0.233 0.000 1.254 959 P CA 0.173 63.166 63.100 -0.179 0.000 0.795 959 P CB 0.555 32.132 31.700 -0.206 0.000 1.022 960 K N 0.545 120.816 120.400 -0.216 0.000 2.207 960 K HA 0.288 4.608 4.320 0.001 0.000 0.255 960 K C 0.858 177.306 176.600 -0.253 0.000 0.941 960 K CA -0.620 55.529 56.287 -0.230 0.000 0.825 960 K CB 0.572 33.020 32.500 -0.085 0.000 1.119 960 K HN 0.261 nan 8.250 nan 0.000 0.430 961 F N 1.735 121.620 119.950 -0.108 0.000 2.192 961 F HA -0.241 4.286 4.527 0.001 0.000 0.301 961 F C 2.414 178.152 175.800 -0.103 0.000 1.079 961 F CA 1.670 59.575 58.000 -0.159 0.000 1.303 961 F CB -0.452 38.471 39.000 -0.128 0.000 1.024 961 F HN 0.600 nan 8.300 nan 0.000 0.494 962 R N 0.565 121.117 120.500 0.086 0.000 2.092 962 R HA -0.133 4.207 4.340 0.001 0.000 0.231 962 R C 1.755 178.058 176.300 0.006 0.000 1.119 962 R CA 1.807 57.934 56.100 0.045 0.000 0.970 962 R CB -0.898 29.422 30.300 0.033 0.000 0.864 962 R HN 0.267 nan 8.270 nan 0.000 0.440 963 E N 1.213 121.393 120.200 -0.033 0.000 2.047 963 E HA -0.091 4.259 4.350 0.001 0.000 0.191 963 E C 2.138 178.707 176.600 -0.051 0.000 0.987 963 E CA 1.312 57.679 56.400 -0.054 0.000 0.799 963 E CB -0.102 29.548 29.700 -0.084 0.000 0.752 963 E HN 0.290 nan 8.360 nan 0.000 0.449 964 L N 0.700 121.887 121.223 -0.060 0.000 2.042 964 L HA -0.238 4.102 4.340 0.001 0.000 0.210 964 L C 2.430 179.393 176.870 0.155 0.000 1.076 964 L CA 1.015 55.864 54.840 0.016 0.000 0.749 964 L CB -0.443 41.538 42.059 -0.130 0.000 0.893 964 L HN 0.202 nan 8.230 nan 0.000 0.432 965 I N -0.164 120.461 120.570 0.093 0.000 2.118 965 I HA -0.369 3.802 4.170 0.001 0.000 0.241 965 I C 2.423 178.586 176.117 0.078 0.000 1.070 965 I CA 1.716 63.075 61.300 0.098 0.000 1.327 965 I CB -0.232 37.801 38.000 0.056 0.000 1.034 965 I HN 0.165 nan 8.210 nan 0.000 0.405 966 I N 0.036 120.622 120.570 0.026 0.000 2.113 966 I HA -0.251 3.920 4.170 0.001 0.000 0.238 966 I C 2.625 178.714 176.117 -0.045 0.000 1.070 966 I CA 1.192 62.486 61.300 -0.009 0.000 1.332 966 I CB -0.510 37.475 38.000 -0.026 0.000 1.044 966 I HN 0.214 nan 8.210 nan 0.000 0.402 967 E N 0.765 120.911 120.200 -0.090 0.000 2.049 967 E HA -0.245 4.105 4.350 0.001 0.000 0.198 967 E C 2.118 178.562 176.600 -0.259 0.000 1.007 967 E CA 1.757 58.029 56.400 -0.213 0.000 0.809 967 E CB -0.581 28.940 29.700 -0.299 0.000 0.749 967 E HN 0.420 nan 8.360 nan 0.000 0.450 968 F N 0.784 120.679 119.950 -0.093 0.000 2.293 968 F HA -0.076 4.452 4.527 0.001 0.000 0.300 968 F C 2.750 178.490 175.800 -0.099 0.000 1.086 968 F CA 0.827 58.772 58.000 -0.091 0.000 1.375 968 F CB -0.279 38.714 39.000 -0.012 0.000 1.045 968 F HN -0.070 nan 8.300 nan 0.000 0.516 969 S N -0.264 115.482 115.700 0.078 0.000 2.355 969 S HA -0.161 4.309 4.470 0.001 0.000 0.222 969 S C 2.124 176.711 174.600 -0.022 0.000 1.031 969 S CA 1.166 59.381 58.200 0.025 0.000 0.993 969 S CB -0.086 63.122 63.200 0.013 0.000 0.859 969 S HN 0.264 nan 8.310 nan 0.000 0.453 970 K N 0.604 120.965 120.400 -0.065 0.000 1.987 970 K HA -0.142 4.179 4.320 0.001 0.000 0.216 970 K C 2.231 178.758 176.600 -0.122 0.000 1.051 970 K CA 1.993 58.225 56.287 -0.092 0.000 0.942 970 K CB -0.354 32.065 32.500 -0.134 0.000 0.722 970 K HN 0.373 nan 8.250 nan 0.000 0.444 971 M N 0.232 119.661 119.600 -0.285 0.000 2.144 971 M HA -0.193 4.288 4.480 0.001 0.000 0.260 971 M C 2.186 178.468 176.300 -0.030 0.000 1.067 971 M CA 1.666 56.710 55.300 -0.426 0.000 1.095 971 M CB -0.338 31.865 32.600 -0.662 0.000 1.365 971 M HN 0.236 nan 8.290 nan 0.000 0.406 972 A N 0.152 122.968 122.820 -0.006 0.000 2.239 972 A HA -0.059 4.261 4.320 0.001 0.000 0.209 972 A C 1.921 179.515 177.584 0.015 0.000 1.171 972 A CA 0.787 52.835 52.037 0.018 0.000 0.768 972 A CB -0.556 18.443 19.000 -0.003 0.000 0.790 972 A HN 0.481 nan 8.150 nan 0.000 0.478 973 R N -0.787 119.730 120.500 0.028 0.000 2.275 973 R HA 0.032 4.372 4.340 0.001 0.000 0.199 973 R C -0.302 176.034 176.300 0.060 0.000 0.989 973 R CA 0.809 56.928 56.100 0.031 0.000 1.016 973 R CB 0.097 30.411 30.300 0.023 0.000 0.918 973 R HN 0.296 nan 8.270 nan 0.000 0.473 974 D N -0.068 120.405 120.400 0.122 0.000 2.945 974 D HA 0.139 4.779 4.640 0.001 0.000 0.340 974 D C -1.879 174.517 176.300 0.160 0.000 1.240 974 D CA -1.980 52.094 54.000 0.124 0.000 0.749 974 D CB 0.865 41.742 40.800 0.127 0.000 1.217 974 D HN -0.130 nan 8.370 nan 0.000 0.514 975 P HA -0.171 nan 4.420 nan 0.000 0.219 975 P C 1.107 178.463 177.300 0.094 0.000 1.146 975 P CA 0.978 64.158 63.100 0.133 0.000 0.808 975 P CB 0.409 32.140 31.700 0.051 0.000 0.779 976 Q N -0.789 119.027 119.800 0.027 0.000 2.435 976 Q HA -0.029 4.311 4.340 0.001 0.000 0.207 976 Q C 2.194 178.142 176.000 -0.086 0.000 0.956 976 Q CA 0.476 56.270 55.803 -0.015 0.000 0.917 976 Q CB -0.172 28.555 28.738 -0.019 0.000 0.997 976 Q HN 0.372 nan 8.270 nan 0.000 0.497 977 R N -0.371 120.017 120.500 -0.187 0.000 2.210 977 R HA -0.040 4.301 4.340 0.001 0.000 0.203 977 R C 0.737 176.635 176.300 -0.671 0.000 1.010 977 R CA 0.725 56.548 56.100 -0.462 0.000 1.008 977 R CB 0.343 30.237 30.300 -0.677 0.000 0.923 977 R HN 0.210 nan 8.270 nan 0.000 0.469 978 Y N -0.890 119.406 120.300 -0.007 0.000 2.535 978 Y HA 0.307 4.858 4.550 0.001 0.000 0.264 978 Y C 0.268 176.172 175.900 0.006 0.000 1.087 978 Y CA -0.303 57.793 58.100 -0.006 0.000 1.285 978 Y CB 0.914 39.368 38.460 -0.011 0.000 1.200 978 Y HN -0.153 nan 8.280 nan 0.000 0.514 979 L N 0.937 122.236 121.223 0.126 0.000 2.362 979 L HA 0.534 4.874 4.340 0.001 0.000 0.275 979 L C -1.144 175.751 176.870 0.041 0.000 0.998 979 L CA -0.956 53.931 54.840 0.079 0.000 0.820 979 L CB 2.443 44.550 42.059 0.079 0.000 1.270 979 L HN -0.304 nan 8.230 nan 0.000 0.415 980 V N 5.246 125.180 119.914 0.033 0.000 2.277 980 V HA 0.404 4.525 4.120 0.001 0.000 0.269 980 V C -0.003 176.117 176.094 0.043 0.000 1.036 980 V CA -0.136 62.177 62.300 0.022 0.000 0.821 980 V CB 1.092 32.917 31.823 0.004 0.000 1.052 980 V HN 0.492 nan 8.190 nan 0.000 0.462 981 I N 4.496 125.096 120.570 0.051 0.000 2.389 981 I HA 0.324 4.494 4.170 0.001 0.000 0.288 981 I C 0.290 176.426 176.117 0.032 0.000 0.999 981 I CA -0.692 60.650 61.300 0.070 0.000 1.129 981 I CB 1.891 39.963 38.000 0.120 0.000 1.288 981 I HN 0.511 nan 8.210 nan 0.000 0.444 982 Q N 5.690 125.498 119.800 0.012 0.000 2.388 982 Q HA 0.013 4.354 4.340 0.001 0.000 0.302 982 Q C 1.002 176.994 176.000 -0.012 0.000 1.149 982 Q CA 0.575 56.372 55.803 -0.009 0.000 1.014 982 Q CB -0.268 28.454 28.738 -0.028 0.000 1.072 982 Q HN 1.028 nan 8.270 nan 0.000 0.395 983 G N 3.437 112.232 108.800 -0.008 0.000 2.314 983 G HA2 -0.296 3.664 3.960 0.001 0.000 0.292 983 G HA3 -0.296 3.664 3.960 0.001 0.000 0.292 983 G C -0.441 174.458 174.900 -0.000 0.000 1.059 983 G CA 0.414 45.509 45.100 -0.008 0.000 0.982 983 G HN 0.792 nan 8.290 nan 0.000 0.505 984 D N -0.645 119.762 120.400 0.011 0.000 2.441 984 D HA 0.589 5.229 4.640 0.001 0.000 0.221 984 D C 0.806 177.119 176.300 0.022 0.000 1.156 984 D CA -0.286 53.729 54.000 0.025 0.000 0.896 984 D CB 0.580 41.407 40.800 0.043 0.000 1.028 984 D HN 0.403 nan 8.370 nan 0.000 0.509 985 E N 1.945 122.157 120.200 0.021 0.000 3.343 985 E HA 0.298 4.648 4.350 0.001 0.000 0.221 985 E C 1.164 177.782 176.600 0.029 0.000 1.224 985 E CA -0.041 56.372 56.400 0.021 0.000 1.057 985 E CB -0.195 29.512 29.700 0.011 0.000 3.107 985 E HN 0.110 nan 8.360 nan 0.000 0.568 986 R N 1.763 122.276 120.500 0.021 0.000 3.441 986 R HA 0.176 4.516 4.340 0.001 0.000 0.225 986 R C 0.295 176.608 176.300 0.021 0.000 1.756 986 R CA 0.301 56.415 56.100 0.023 0.000 1.504 986 R CB -1.570 28.739 30.300 0.014 0.000 1.183 986 R HN 0.126 nan 8.270 nan 0.000 0.567 987 M N 3.079 122.696 119.600 0.029 0.000 2.538 987 M HA 0.122 4.603 4.480 0.001 0.000 0.327 987 M C 0.401 176.713 176.300 0.020 0.000 1.545 987 M CA 0.114 55.424 55.300 0.017 0.000 1.380 987 M CB -0.607 32.009 32.600 0.027 0.000 1.657 987 M HN 0.687 nan 8.290 nan 0.000 0.459 988 H N 3.954 123.025 119.070 0.002 0.000 2.527 988 H HA 0.710 5.267 4.556 0.001 0.000 0.321 988 H C -0.952 174.358 175.328 -0.029 0.000 1.087 988 H CA -0.616 55.439 56.048 0.012 0.000 1.337 988 H CB 1.123 30.898 29.762 0.022 0.000 1.440 988 H HN 0.763 nan 8.280 nan 0.000 0.490 989 L N 4.157 125.360 121.223 -0.032 0.000 2.342 989 L HA 0.460 4.801 4.340 0.001 0.000 0.271 989 L C -1.534 175.383 176.870 0.079 0.000 1.008 989 L CA -1.817 53.010 54.840 -0.023 0.000 0.818 989 L CB 2.300 44.249 42.059 -0.183 0.000 1.296 989 L HN 0.707 nan 8.230 nan 0.000 0.427 990 P HA 0.327 nan 4.420 nan 0.000 0.272 990 P C -0.745 176.684 177.300 0.216 0.000 1.248 990 P CA -0.130 63.097 63.100 0.211 0.000 0.799 990 P CB 0.641 32.544 31.700 0.340 0.000 0.997 991 S N -1.697 114.158 115.700 0.258 0.000 2.636 991 S HA 0.741 5.211 4.470 0.001 0.000 0.268 991 S C -2.019 172.747 174.600 0.278 0.000 1.159 991 S CA -0.353 57.995 58.200 0.247 0.000 0.815 991 S CB -0.232 63.065 63.200 0.161 0.000 1.130 991 S HN 0.637 nan 8.310 nan 0.000 0.471 1002 M N 2.074 121.671 119.600 -0.005 0.000 1.496 1002 M HA 0.576 5.056 4.480 0.001 0.000 0.568 1002 M C -0.755 175.540 176.300 -0.008 0.000 2.224 1002 M CA 1.401 56.702 55.300 0.002 0.000 0.527 1002 M CB 0.053 32.657 32.600 0.006 0.000 4.340 1002 M HN 2.493 nan 8.290 nan 0.000 0.451 1003 D N 1.246 121.641 120.400 -0.009 0.000 8.697 1003 D HA -0.135 4.506 4.640 0.001 0.000 0.339 1003 D C -0.529 175.769 176.300 -0.004 0.000 2.794 1003 D CA 1.546 55.540 54.000 -0.009 0.000 1.910 1003 D CB -1.200 39.589 40.800 -0.018 0.000 1.141 1003 D HN 0.990 nan 8.370 nan 0.000 1.173 1004 E N -1.283 118.916 120.200 -0.003 0.000 8.336 1004 E HA -0.169 4.182 4.350 0.001 0.000 0.467 1004 E C 0.731 177.332 176.600 0.001 0.000 0.951 1004 E CA 1.483 57.883 56.400 0.001 0.000 1.654 1004 E CB -0.237 29.465 29.700 0.002 0.000 0.995 1004 E HN 0.644 nan 8.360 nan 0.000 0.341 1005 E N 1.126 121.327 120.200 0.002 0.000 2.727 1005 E HA -0.213 4.138 4.350 0.001 0.000 0.365 1005 E C 0.591 177.192 176.600 0.000 0.000 0.816 1005 E CA 1.703 58.104 56.400 0.001 0.000 2.148 1005 E CB -0.159 29.542 29.700 0.001 0.000 0.778 1005 E HN 0.612 nan 8.360 nan 0.000 0.532 1006 D N -0.264 120.135 120.400 -0.001 0.000 2.350 1006 D HA 0.083 4.723 4.640 0.001 0.000 0.249 1006 D C -0.140 176.158 176.300 -0.004 0.000 1.119 1006 D CA 0.100 54.098 54.000 -0.003 0.000 0.886 1006 D CB 0.598 41.394 40.800 -0.006 0.000 1.195 1006 D HN 0.146 nan 8.370 nan 0.000 0.437 1007 M N 2.635 122.233 119.600 -0.004 0.000 3.741 1007 M HA 0.019 4.500 4.480 0.001 0.000 0.507 1007 M C 0.103 176.401 176.300 -0.003 0.000 1.722 1007 M CA -0.382 54.916 55.300 -0.004 0.000 0.692 1007 M CB 0.191 32.791 32.600 0.000 0.000 1.492 1007 M HN 0.317 nan 8.290 nan 0.000 0.555 1008 D N -0.711 119.686 120.400 -0.004 0.000 2.363 1008 D HA -0.053 4.587 4.640 0.001 0.000 0.220 1008 D C 0.667 176.963 176.300 -0.007 0.000 0.994 1008 D CA 0.899 54.898 54.000 -0.003 0.000 0.890 1008 D CB 0.214 41.013 40.800 -0.002 0.000 0.906 1008 D HN 0.090 nan 8.370 nan 0.000 0.530 1009 D N -0.191 120.200 120.400 -0.015 0.000 2.398 1009 D HA 0.101 4.742 4.640 0.001 0.000 0.210 1009 D C -0.156 176.124 176.300 -0.033 0.000 1.094 1009 D CA -0.220 53.765 54.000 -0.026 0.000 0.839 1009 D CB 0.850 41.627 40.800 -0.038 0.000 0.963 1009 D HN 0.010 nan 8.370 nan 0.000 0.506 1010 V N 1.315 121.217 119.914 -0.020 0.000 2.585 1010 V HA 0.077 4.197 4.120 0.001 0.000 0.296 1010 V C 0.200 176.288 176.094 -0.009 0.000 1.035 1010 V CA 0.199 62.488 62.300 -0.019 0.000 1.084 1010 V CB 1.407 33.228 31.823 -0.004 0.000 0.953 1010 V HN -0.172 nan 8.190 nan 0.000 0.483 1011 V N 4.691 124.595 119.914 -0.017 0.000 2.577 1011 V HA 0.298 4.419 4.120 0.001 0.000 0.303 1011 V C -0.261 175.848 176.094 0.025 0.000 1.042 1011 V CA -0.971 61.335 62.300 0.010 0.000 0.872 1011 V CB 2.091 33.923 31.823 0.015 0.000 0.998 1011 V HN 0.931 nan 8.190 nan 0.000 0.423 1012 D N 3.001 123.432 120.400 0.050 0.000 2.400 1012 D HA 0.364 5.004 4.640 0.001 0.000 0.238 1012 D C 1.263 177.625 176.300 0.104 0.000 1.157 1012 D CA 0.703 54.742 54.000 0.065 0.000 0.889 1012 D CB 1.773 42.610 40.800 0.061 0.000 1.199 1012 D HN 0.681 nan 8.370 nan 0.000 0.436 1013 A N 2.913 125.803 122.820 0.116 0.000 1.986 1013 A HA -0.227 4.093 4.320 0.001 0.000 0.220 1013 A C 1.721 179.399 177.584 0.157 0.000 1.171 1013 A CA 1.668 53.811 52.037 0.177 0.000 0.640 1013 A CB -0.457 18.634 19.000 0.150 0.000 0.811 1013 A HN 0.705 nan 8.150 nan 0.000 0.451 1014 D N -0.580 119.876 120.400 0.094 0.000 2.263 1014 D HA -0.076 4.565 4.640 0.001 0.000 0.208 1014 D C 1.436 177.778 176.300 0.070 0.000 0.971 1014 D CA 1.326 55.366 54.000 0.067 0.000 0.867 1014 D CB -0.125 40.707 40.800 0.053 0.000 0.929 1014 D HN 0.576 nan 8.370 nan 0.000 0.492 1015 E N -1.188 119.068 120.200 0.094 0.000 2.476 1015 E HA 0.045 4.396 4.350 0.001 0.000 0.199 1015 E C -0.139 176.531 176.600 0.117 0.000 1.021 1015 E CA -0.215 56.234 56.400 0.082 0.000 0.907 1015 E CB 0.112 29.856 29.700 0.075 0.000 0.974 1015 E HN 0.296 nan 8.360 nan 0.000 0.489 1016 Y N 1.402 121.718 120.300 0.026 0.000 2.650 1016 Y HA 0.327 4.877 4.550 0.001 0.000 0.343 1016 Y C -0.754 175.171 175.900 0.042 0.000 1.078 1016 Y CA -0.527 57.589 58.100 0.025 0.000 1.356 1016 Y CB -0.032 38.449 38.460 0.035 0.000 1.204 1016 Y HN -0.137 nan 8.280 nan 0.000 0.508 1017 L N 6.516 127.516 121.223 -0.372 0.000 2.334 1017 L HA 0.611 4.952 4.340 0.001 0.000 0.272 1017 L C -0.930 175.671 176.870 -0.448 0.000 1.020 1017 L CA -1.087 53.567 54.840 -0.310 0.000 0.812 1017 L CB 2.027 44.001 42.059 -0.141 0.000 1.264 1017 L HN 0.585 nan 8.230 nan 0.000 0.439 1018 I N 1.538 121.940 120.570 -0.279 0.000 2.722 1018 I HA 0.490 4.660 4.170 0.001 0.000 0.295 1018 I C -2.164 173.894 176.117 -0.098 0.000 1.161 1018 I CA -1.494 59.683 61.300 -0.205 0.000 1.032 1018 I CB 2.010 39.907 38.000 -0.172 0.000 1.244 1018 I HN 0.432 nan 8.210 nan 0.000 0.421 1019 P HA 0.454 nan 4.420 nan 0.000 0.264 1019 P C -0.784 176.498 177.300 -0.029 0.000 1.179 1019 P CA 0.385 63.460 63.100 -0.042 0.000 0.763 1019 P CB 0.267 31.950 31.700 -0.029 0.000 0.806 1020 Q N 0.000 119.785 119.800 -0.024 0.000 2.315 1020 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 1020 Q CA 0.000 nan 55.803 nan 0.000 1.022 1020 Q CB 0.000 nan 28.738 nan 0.000 1.108 1020 Q HN 0.000 nan 8.270 nan 0.000 0.481