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 3bbw_1_B DATA FIRST_RESID 683 DATA SEQUENCE AQLRILKETE LKRVKVLGSG AFGTVYKGIW VPEGETVKIP VAIKILNEXX DATA SEQUENCE GPKANVEFMD EALIMASMDH PHLVRLLGVC LSPTIQLVTQ LMPHGCLLEY DATA SEQUENCE VHEHKDNIGS QLLLNWCVQI AKGMMYLEER RLVHRDLAAR NVLVKSPNHV DATA SEQUENCE KITDFGLARL LXXXXXXXXX XXXXXPIKWM ALECIHYRKF THQSDVWSYG DATA SEQUENCE VTIWELMTFG GKPYDGIPTR EIPDLLEKGE RLPQPPICTI DVYMVMVKCW DATA SEQUENCE MIDADSRPKF KELAAEFSRM ARDPQRYLVI QGDDRMKLPS P 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 683 A HA 0.000 nan 4.320 nan 0.000 0.244 683 A C 0.000 177.586 177.584 0.003 0.000 1.274 683 A CA 0.000 52.042 52.037 0.008 0.000 0.836 683 A CB 0.000 19.004 19.000 0.007 0.000 0.831 684 Q N 1.336 121.139 119.800 0.005 0.000 2.368 684 Q HA 0.498 4.838 4.340 0.001 0.000 0.256 684 Q C -0.743 175.254 176.000 -0.005 0.000 0.980 684 Q CA -0.585 55.220 55.803 0.003 0.000 0.887 684 Q CB 2.367 31.110 28.738 0.010 0.000 1.221 684 Q HN 0.715 nan 8.270 nan 0.000 0.458 685 L N 2.987 124.204 121.223 -0.010 0.000 2.312 685 L HA 0.347 4.687 4.340 0.001 0.000 0.281 685 L C -0.564 176.295 176.870 -0.019 0.000 1.070 685 L CA -0.063 54.764 54.840 -0.023 0.000 0.805 685 L CB 0.777 42.819 42.059 -0.027 0.000 1.174 685 L HN 0.455 nan 8.230 nan 0.000 0.434 686 R N 5.706 126.181 120.500 -0.043 0.000 2.265 686 R HA 0.488 4.828 4.340 0.001 0.000 0.319 686 R C -0.883 175.391 176.300 -0.044 0.000 1.006 686 R CA -0.720 55.354 56.100 -0.044 0.000 0.880 686 R CB 0.880 31.122 30.300 -0.096 0.000 1.077 686 R HN 0.502 nan 8.270 nan 0.000 0.454 687 I N 5.316 125.881 120.570 -0.008 0.000 2.342 687 I HA 0.241 4.412 4.170 0.001 0.000 0.291 687 I C 0.038 176.157 176.117 0.003 0.000 1.010 687 I CA -0.334 60.967 61.300 0.002 0.000 1.308 687 I CB 0.597 38.611 38.000 0.023 0.000 1.400 687 I HN 0.466 nan 8.210 nan 0.000 0.488 688 L N 5.527 126.739 121.223 -0.018 0.000 2.341 688 L HA 0.465 4.806 4.340 0.001 0.000 0.278 688 L C 0.475 177.364 176.870 0.031 0.000 1.005 688 L CA -0.890 53.955 54.840 0.007 0.000 0.818 688 L CB 1.830 43.828 42.059 -0.103 0.000 1.259 688 L HN 0.548 nan 8.230 nan 0.000 0.418 689 K N 1.477 121.920 120.400 0.072 0.000 2.440 689 K HA -0.075 4.245 4.320 0.001 0.000 0.270 689 K C 1.040 177.665 176.600 0.042 0.000 0.980 689 K CA 0.221 56.541 56.287 0.055 0.000 0.953 689 K CB 0.669 33.211 32.500 0.070 0.000 0.925 689 K HN 0.643 nan 8.250 nan 0.000 0.497 690 E N 0.464 120.675 120.200 0.019 0.000 2.268 690 E HA -0.140 4.211 4.350 0.001 0.000 0.195 690 E C 0.723 177.330 176.600 0.012 0.000 0.995 690 E CA 1.575 57.976 56.400 0.003 0.000 0.836 690 E CB 0.265 29.959 29.700 -0.012 0.000 0.763 690 E HN 0.757 nan 8.360 nan 0.000 0.491 691 T N -3.640 110.930 114.554 0.028 0.000 3.044 691 T HA 0.199 4.550 4.350 0.001 0.000 0.260 691 T C 1.122 175.855 174.700 0.055 0.000 1.019 691 T CA -0.392 61.726 62.100 0.030 0.000 0.921 691 T CB 0.284 69.161 68.868 0.016 0.000 1.053 691 T HN 0.025 nan 8.240 nan 0.000 0.533 692 E N 0.325 120.581 120.200 0.093 0.000 2.478 692 E HA 0.196 4.546 4.350 0.001 0.000 0.198 692 E C -0.351 176.393 176.600 0.240 0.000 1.046 692 E CA 0.141 56.639 56.400 0.165 0.000 0.870 692 E CB 0.147 30.002 29.700 0.258 0.000 0.818 692 E HN 0.393 nan 8.360 nan 0.000 0.527 693 L N 1.173 122.481 121.223 0.143 0.000 2.349 693 L HA 0.283 4.623 4.340 0.001 0.000 0.278 693 L C -0.988 175.914 176.870 0.053 0.000 0.996 693 L CA -0.316 54.593 54.840 0.116 0.000 0.825 693 L CB 1.338 43.429 42.059 0.054 0.000 1.243 693 L HN -0.289 nan 8.230 nan 0.000 0.412 694 K N 5.169 125.603 120.400 0.057 0.000 2.463 694 K HA 0.525 4.846 4.320 0.001 0.000 0.255 694 K C -0.967 175.651 176.600 0.029 0.000 0.942 694 K CA -0.853 55.452 56.287 0.029 0.000 0.814 694 K CB 2.331 34.851 32.500 0.032 0.000 1.122 694 K HN 0.494 nan 8.250 nan 0.000 0.425 695 R N 1.340 121.842 120.500 0.003 0.000 2.490 695 R HA 0.205 4.545 4.340 0.001 0.000 0.278 695 R C 0.748 177.098 176.300 0.083 0.000 1.069 695 R CA -0.412 55.710 56.100 0.037 0.000 1.080 695 R CB 0.771 31.050 30.300 -0.035 0.000 1.030 695 R HN 0.330 nan 8.270 nan 0.000 0.491 696 V N 1.525 121.511 119.914 0.120 0.000 2.785 696 V HA 0.123 4.243 4.120 0.001 0.000 0.226 696 V C 0.694 176.862 176.094 0.122 0.000 1.127 696 V CA 0.873 63.231 62.300 0.097 0.000 1.193 696 V CB -0.019 31.846 31.823 0.070 0.000 0.926 696 V HN 0.604 nan 8.190 nan 0.000 0.507 697 K N -0.650 119.821 120.400 0.119 0.000 2.263 697 K HA 0.654 4.975 4.320 0.001 0.000 0.249 697 K C -1.560 175.026 176.600 -0.023 0.000 1.076 697 K CA -0.686 55.639 56.287 0.065 0.000 0.884 697 K CB 2.543 35.053 32.500 0.017 0.000 1.394 697 K HN 0.020 nan 8.250 nan 0.000 0.476 698 V N 2.723 122.527 119.914 -0.183 0.000 2.394 698 V HA 0.187 4.308 4.120 0.001 0.000 0.282 698 V C 0.840 176.812 176.094 -0.203 0.000 1.031 698 V CA -0.266 61.794 62.300 -0.401 0.000 0.881 698 V CB 1.174 32.741 31.823 -0.428 0.000 0.982 698 V HN 0.636 nan 8.190 nan 0.000 0.451 699 L N 3.656 124.776 121.223 -0.173 0.000 2.408 699 L HA 0.568 4.908 4.340 0.001 0.000 0.215 699 L C 1.018 177.838 176.870 -0.083 0.000 1.081 699 L CA 0.868 55.654 54.840 -0.089 0.000 0.840 699 L CB 0.249 42.278 42.059 -0.049 0.000 1.002 699 L HN 0.834 nan 8.230 nan 0.000 0.468 700 G N -0.592 108.141 108.800 -0.112 0.000 2.433 700 G HA2 0.333 4.293 3.960 0.001 0.000 0.306 700 G HA3 0.333 4.293 3.960 0.001 0.000 0.306 700 G C -1.283 173.570 174.900 -0.077 0.000 1.627 700 G CA -0.338 44.714 45.100 -0.080 0.000 0.893 700 G HN -0.088 nan 8.290 nan 0.000 0.648 701 S N 0.779 116.444 115.700 -0.058 0.000 2.449 701 S HA 0.870 5.340 4.470 0.001 0.000 0.310 701 S C 0.690 175.293 174.600 0.005 0.000 1.096 701 S CA 0.106 58.292 58.200 -0.024 0.000 1.095 701 S CB 1.925 65.109 63.200 -0.027 0.000 1.007 701 S HN 1.560 nan 8.310 nan 0.000 0.474 702 G N 1.227 110.050 108.800 0.037 0.000 2.890 702 G HA2 0.629 4.589 3.960 0.001 0.000 0.189 702 G HA3 0.629 4.589 3.960 0.001 0.000 0.189 702 G C 0.970 175.912 174.900 0.071 0.000 1.342 702 G CA -0.432 44.705 45.100 0.062 0.000 1.026 702 G HN 0.998 nan 8.290 nan 0.000 0.579 703 A N -1.036 121.839 122.820 0.092 0.000 1.877 703 A HA 0.135 4.456 4.320 0.001 0.000 0.216 703 A C 2.091 179.608 177.584 -0.112 0.000 1.186 703 A CA 1.575 53.579 52.037 -0.056 0.000 0.620 703 A CB -0.561 18.333 19.000 -0.177 0.000 0.822 703 A HN 0.410 nan 8.150 nan 0.000 0.443 704 F N -0.644 119.295 119.950 -0.019 0.000 2.074 704 F HA 0.316 4.843 4.527 0.000 0.000 0.290 704 F C 1.942 177.738 175.800 -0.008 0.000 1.118 704 F CA 1.153 59.143 58.000 -0.017 0.000 1.199 704 F CB -0.728 38.255 39.000 -0.029 0.000 1.012 704 F HN 0.390 nan 8.300 nan 0.000 0.472 705 G N -1.697 107.229 108.800 0.210 0.000 3.039 705 G HA2 0.520 4.480 3.960 0.001 0.000 0.202 705 G HA3 0.520 4.480 3.960 0.001 0.000 0.202 705 G C -1.353 173.605 174.900 0.097 0.000 1.151 705 G CA -0.364 44.812 45.100 0.125 0.000 0.836 705 G HN -0.071 nan 8.290 nan 0.000 0.598 706 T N 0.392 115.013 114.554 0.111 0.000 3.109 706 T HA 0.496 4.847 4.350 0.001 0.000 0.311 706 T C -0.639 174.138 174.700 0.128 0.000 1.011 706 T CA -0.280 61.871 62.100 0.086 0.000 1.026 706 T CB 1.778 70.707 68.868 0.101 0.000 1.047 706 T HN 0.440 nan 8.240 nan 0.000 0.448 707 V N 3.705 123.629 119.914 0.015 0.000 2.583 707 V HA 0.405 4.525 4.120 0.001 0.000 0.287 707 V C -0.883 175.200 176.094 -0.018 0.000 1.051 707 V CA -0.289 62.036 62.300 0.041 0.000 1.010 707 V CB 0.124 31.940 31.823 -0.011 0.000 0.988 707 V HN 0.776 nan 8.190 nan 0.000 0.478 708 Y N 2.389 122.685 120.300 -0.006 0.000 2.391 708 Y HA 0.419 4.970 4.550 0.001 0.000 0.341 708 Y C 0.259 176.160 175.900 0.002 0.000 0.965 708 Y CA -1.037 57.063 58.100 0.000 0.000 1.067 708 Y CB 1.696 40.158 38.460 0.003 0.000 1.199 708 Y HN 0.527 nan 8.280 nan 0.000 0.450 709 K N 1.781 122.259 120.400 0.129 0.000 2.401 709 K HA 0.526 4.846 4.320 0.001 0.000 0.278 709 K C 0.019 176.693 176.600 0.124 0.000 1.018 709 K CA 0.209 56.552 56.287 0.094 0.000 0.981 709 K CB 0.226 32.760 32.500 0.057 0.000 0.933 709 K HN 0.947 nan 8.250 nan 0.000 0.477 710 G N 3.114 111.972 108.800 0.097 0.000 2.708 710 G HA2 0.601 4.561 3.960 0.001 0.000 0.289 710 G HA3 0.601 4.561 3.960 0.001 0.000 0.289 710 G C -1.204 173.753 174.900 0.095 0.000 1.416 710 G CA -1.017 44.139 45.100 0.093 0.000 0.829 710 G HN 0.690 nan 8.290 nan 0.000 0.480 711 I N -3.198 117.435 120.570 0.105 0.000 2.689 711 I HA 0.820 4.991 4.170 0.001 0.000 0.299 711 I C -1.623 174.617 176.117 0.205 0.000 1.059 711 I CA -1.203 60.174 61.300 0.128 0.000 1.055 711 I CB 2.736 40.782 38.000 0.077 0.000 1.243 711 I HN 0.546 nan 8.210 nan 0.000 0.425 712 W N 6.361 127.662 121.300 0.003 0.000 2.619 712 W HA 0.704 5.365 4.660 0.001 0.000 0.327 712 W C -1.842 174.677 176.519 0.001 0.000 1.027 712 W CA -1.158 56.187 57.345 0.000 0.000 1.233 712 W CB 1.738 31.200 29.460 0.002 0.000 1.370 712 W HN 0.359 nan 8.180 nan 0.000 0.453 713 V N 6.920 126.627 119.914 -0.344 0.000 2.284 713 V HA 0.439 4.559 4.120 0.001 0.000 0.274 713 V C -1.896 173.837 176.094 -0.602 0.000 1.023 713 V CA -2.121 59.893 62.300 -0.476 0.000 0.808 713 V CB 0.259 31.970 31.823 -0.187 0.000 1.035 713 V HN 0.458 nan 8.190 nan 0.000 0.445 714 P HA 0.116 nan 4.420 nan 0.000 0.270 714 P C 0.162 177.320 177.300 -0.237 0.000 1.223 714 P CA -0.099 62.690 63.100 -0.518 0.000 0.785 714 P CB 0.785 32.086 31.700 -0.665 0.000 0.923 715 E N 0.552 120.701 120.200 -0.086 0.000 2.760 715 E HA 0.148 4.499 4.350 0.001 0.000 0.268 715 E C 1.071 177.627 176.600 -0.073 0.000 0.935 715 E CA 1.472 57.840 56.400 -0.053 0.000 0.960 715 E CB -0.338 29.357 29.700 -0.009 0.000 0.931 715 E HN 0.792 nan 8.360 nan 0.000 0.483 716 G N 2.974 111.739 108.800 -0.059 0.000 2.451 716 G HA2 -0.225 3.735 3.960 0.001 0.000 0.208 716 G HA3 -0.225 3.735 3.960 0.001 0.000 0.208 716 G C -0.463 174.394 174.900 -0.072 0.000 1.248 716 G CA -0.032 45.031 45.100 -0.060 0.000 0.989 716 G HN 0.537 nan 8.290 nan 0.000 0.559 717 E N -0.264 119.893 120.200 -0.071 0.000 4.230 717 E HA 0.501 4.852 4.350 0.001 0.000 0.218 717 E C 0.966 177.522 176.600 -0.074 0.000 1.140 717 E CA 0.993 57.350 56.400 -0.072 0.000 1.405 717 E CB 0.031 29.702 29.700 -0.049 0.000 1.193 717 E HN 0.857 nan 8.360 nan 0.000 0.423 718 T N -3.439 111.057 114.554 -0.097 0.000 3.019 718 T HA 0.339 4.690 4.350 0.001 0.000 0.247 718 T C 0.560 175.200 174.700 -0.101 0.000 0.992 718 T CA 0.053 62.101 62.100 -0.086 0.000 1.036 718 T CB 0.478 69.297 68.868 -0.080 0.000 1.063 718 T HN -0.024 nan 8.240 nan 0.000 0.476 719 V N 1.123 120.945 119.914 -0.154 0.000 2.823 719 V HA 0.613 4.733 4.120 0.001 0.000 0.312 719 V C -1.128 174.846 176.094 -0.201 0.000 1.072 719 V CA -1.002 61.197 62.300 -0.167 0.000 0.937 719 V CB 2.211 33.913 31.823 -0.201 0.000 1.013 719 V HN 0.226 nan 8.190 nan 0.000 0.430 720 K N 4.322 124.645 120.400 -0.128 0.000 2.705 720 K HA 0.532 4.852 4.320 0.001 0.000 0.238 720 K C -1.243 175.350 176.600 -0.011 0.000 0.996 720 K CA -0.362 55.872 56.287 -0.088 0.000 1.007 720 K CB 1.493 33.962 32.500 -0.050 0.000 1.206 720 K HN 0.540 nan 8.250 nan 0.000 0.488 721 I N 3.947 124.546 120.570 0.049 0.000 2.337 721 I HA 0.166 4.336 4.170 0.001 0.000 0.291 721 I C -2.100 174.106 176.117 0.149 0.000 1.046 721 I CA -2.270 59.117 61.300 0.144 0.000 1.324 721 I CB 0.439 38.619 38.000 0.300 0.000 1.409 721 I HN 0.265 nan 8.210 nan 0.000 0.494 722 P HA -0.193 nan 4.420 nan 0.000 0.210 722 P C -0.539 176.823 177.300 0.103 0.000 0.974 722 P CA 0.696 63.845 63.100 0.082 0.000 0.899 722 P CB 0.075 31.811 31.700 0.059 0.000 0.907 723 V N 2.624 122.596 119.914 0.096 0.000 3.188 723 V HA 0.803 4.924 4.120 0.001 0.000 0.305 723 V C -1.087 175.036 176.094 0.048 0.000 1.232 723 V CA -0.739 61.604 62.300 0.072 0.000 1.043 723 V CB 2.691 34.565 31.823 0.085 0.000 1.068 723 V HN 0.425 nan 8.190 nan 0.000 0.439 724 A N 4.706 127.537 122.820 0.019 0.000 2.304 724 A HA 0.880 5.200 4.320 0.001 0.000 0.314 724 A C -1.049 176.542 177.584 0.011 0.000 1.187 724 A CA -0.422 51.628 52.037 0.021 0.000 0.810 724 A CB 0.735 19.737 19.000 0.004 0.000 1.183 724 A HN 0.674 nan 8.150 nan 0.000 0.487 725 I N 1.545 122.146 120.570 0.051 0.000 2.404 725 I HA 0.414 4.585 4.170 0.001 0.000 0.293 725 I C 0.163 176.326 176.117 0.077 0.000 0.992 725 I CA -0.306 61.018 61.300 0.041 0.000 1.149 725 I CB 2.115 40.136 38.000 0.035 0.000 1.315 725 I HN 0.628 nan 8.210 nan 0.000 0.446 726 K N 6.943 127.362 120.400 0.033 0.000 2.592 726 K HA 0.529 4.850 4.320 0.001 0.000 0.212 726 K C -1.110 175.515 176.600 0.041 0.000 1.013 726 K CA -0.312 56.000 56.287 0.042 0.000 1.034 726 K CB 0.663 33.157 32.500 -0.011 0.000 1.292 726 K HN 0.512 nan 8.250 nan 0.000 0.521 727 I N 5.162 125.775 120.570 0.071 0.000 2.352 727 I HA 0.164 4.334 4.170 0.001 0.000 0.290 727 I C -0.213 175.943 176.117 0.065 0.000 1.036 727 I CA -0.520 60.806 61.300 0.042 0.000 1.336 727 I CB 0.672 38.683 38.000 0.018 0.000 1.407 727 I HN 0.311 nan 8.210 nan 0.000 0.497 728 L N 6.496 127.748 121.223 0.049 0.000 2.264 728 L HA 0.345 4.686 4.340 0.001 0.000 0.289 728 L C -0.100 176.795 176.870 0.043 0.000 1.044 728 L CA -0.384 54.497 54.840 0.069 0.000 0.807 728 L CB 0.761 42.873 42.059 0.087 0.000 1.192 728 L HN 0.552 nan 8.230 nan 0.000 0.425 729 N N 2.729 121.457 118.700 0.047 0.000 2.444 729 N HA 0.345 5.085 4.740 0.001 0.000 0.262 729 N C -0.739 174.776 175.510 0.008 0.000 0.974 729 N CA -0.217 52.847 53.050 0.023 0.000 0.933 729 N CB 1.166 39.670 38.487 0.029 0.000 1.137 729 N HN 0.484 nan 8.380 nan 0.000 0.498 734 P HA 0.454 nan 4.420 nan 0.000 0.296 734 P C -0.715 176.487 177.300 -0.162 0.000 1.306 734 P CA -0.340 62.763 63.100 0.004 0.000 0.818 734 P CB 1.854 33.648 31.700 0.156 0.000 0.969 735 K N 1.313 121.624 120.400 -0.149 0.000 2.132 735 K HA 0.610 4.930 4.320 0.001 0.000 0.241 735 K C 0.394 176.804 176.600 -0.316 0.000 1.000 735 K CA -0.974 55.182 56.287 -0.219 0.000 0.911 735 K CB 0.870 33.305 32.500 -0.109 0.000 1.093 735 K HN 0.367 nan 8.250 nan 0.000 0.460 736 A N 2.587 125.225 122.820 -0.303 0.000 3.092 736 A HA -0.004 4.316 4.320 0.001 0.000 0.278 736 A C -0.622 176.937 177.584 -0.041 0.000 1.956 736 A CA 0.034 51.932 52.037 -0.230 0.000 1.501 736 A CB -1.284 17.625 19.000 -0.152 0.000 0.977 736 A HN 0.535 nan 8.150 nan 0.000 0.607 737 N N -0.212 118.523 118.700 0.058 0.000 2.485 737 N HA 0.433 5.173 4.740 0.001 0.000 0.280 737 N C 1.390 176.986 175.510 0.143 0.000 1.205 737 N CA -0.812 52.296 53.050 0.096 0.000 0.959 737 N CB 1.083 39.633 38.487 0.106 0.000 1.206 737 N HN -0.001 nan 8.380 nan 0.000 0.545 738 V N 0.493 120.460 119.914 0.088 0.000 2.343 738 V HA -0.178 3.943 4.120 0.001 0.000 0.247 738 V C 1.924 178.064 176.094 0.076 0.000 1.051 738 V CA 1.579 63.923 62.300 0.074 0.000 1.036 738 V CB -0.532 31.317 31.823 0.043 0.000 0.654 738 V HN 0.642 nan 8.190 nan 0.000 0.451 739 E N -0.528 119.720 120.200 0.079 0.000 2.097 739 E HA -0.267 4.083 4.350 0.001 0.000 0.196 739 E C 2.012 178.662 176.600 0.084 0.000 1.000 739 E CA 1.818 58.258 56.400 0.066 0.000 0.804 739 E CB -0.213 29.526 29.700 0.066 0.000 0.740 739 E HN 0.636 nan 8.360 nan 0.000 0.454 740 F N 1.012 120.958 119.950 -0.006 0.000 2.051 740 F HA -0.245 4.282 4.527 0.001 0.000 0.296 740 F C 2.293 178.087 175.800 -0.010 0.000 1.122 740 F CA 1.382 59.376 58.000 -0.009 0.000 1.201 740 F CB -0.184 38.810 39.000 -0.010 0.000 0.978 740 F HN -0.043 nan 8.300 nan 0.000 0.472 741 M N 0.350 120.002 119.600 0.087 0.000 2.195 741 M HA -0.258 4.222 4.480 0.001 0.000 0.260 741 M C 1.734 177.970 176.300 -0.108 0.000 1.066 741 M CA 1.719 57.005 55.300 -0.024 0.000 1.089 741 M CB -1.410 31.239 32.600 0.081 0.000 1.377 741 M HN 0.210 nan 8.290 nan 0.000 0.411 742 D N 0.133 120.489 120.400 -0.073 0.000 2.097 742 D HA -0.133 4.507 4.640 0.001 0.000 0.195 742 D C 2.019 178.251 176.300 -0.113 0.000 0.989 742 D CA 1.091 55.049 54.000 -0.069 0.000 0.827 742 D CB 0.043 40.822 40.800 -0.035 0.000 0.966 742 D HN 0.336 nan 8.370 nan 0.000 0.456 743 E N 0.049 120.148 120.200 -0.167 0.000 2.208 743 E HA -0.061 4.289 4.350 0.001 0.000 0.193 743 E C 2.011 178.471 176.600 -0.234 0.000 0.988 743 E CA 0.629 56.922 56.400 -0.178 0.000 0.828 743 E CB -0.071 29.523 29.700 -0.177 0.000 0.763 743 E HN 0.242 nan 8.360 nan 0.000 0.478 744 A N 1.480 124.075 122.820 -0.375 0.000 1.873 744 A HA -0.127 4.193 4.320 0.001 0.000 0.215 744 A C 2.341 179.824 177.584 -0.168 0.000 1.186 744 A CA 0.900 52.729 52.037 -0.346 0.000 0.616 744 A CB -0.737 17.979 19.000 -0.474 0.000 0.823 744 A HN 0.142 nan 8.150 nan 0.000 0.442 745 L N -0.457 120.685 121.223 -0.135 0.000 2.012 745 L HA -0.235 4.105 4.340 0.001 0.000 0.210 745 L C 2.521 179.364 176.870 -0.045 0.000 1.073 745 L CA 1.575 56.373 54.840 -0.070 0.000 0.748 745 L CB -0.506 41.521 42.059 -0.052 0.000 0.891 745 L HN 0.409 nan 8.230 nan 0.000 0.431 746 I N -0.921 119.618 120.570 -0.051 0.000 2.151 746 I HA -0.399 3.771 4.170 0.001 0.000 0.243 746 I C 2.559 178.677 176.117 0.001 0.000 1.080 746 I CA 1.763 63.047 61.300 -0.025 0.000 1.339 746 I CB -0.225 37.756 38.000 -0.033 0.000 1.039 746 I HN 0.283 nan 8.210 nan 0.000 0.409 747 M N -0.138 119.460 119.600 -0.002 0.000 2.229 747 M HA -0.154 4.326 4.480 0.001 0.000 0.264 747 M C 2.396 178.745 176.300 0.081 0.000 1.063 747 M CA 1.719 57.065 55.300 0.076 0.000 1.114 747 M CB -0.318 32.311 32.600 0.048 0.000 1.387 747 M HN 0.326 nan 8.290 nan 0.000 0.420 748 A N -1.089 121.740 122.820 0.016 0.000 1.972 748 A HA -0.160 4.161 4.320 0.001 0.000 0.219 748 A C 2.210 179.810 177.584 0.026 0.000 1.169 748 A CA 2.076 54.120 52.037 0.011 0.000 0.635 748 A CB -0.750 18.239 19.000 -0.017 0.000 0.810 748 A HN 0.455 nan 8.150 nan 0.000 0.446 749 S N -0.918 114.799 115.700 0.029 0.000 2.489 749 S HA 0.073 4.544 4.470 0.001 0.000 0.228 749 S C 0.777 175.422 174.600 0.074 0.000 0.995 749 S CA 0.049 58.274 58.200 0.041 0.000 0.934 749 S CB -0.508 62.711 63.200 0.031 0.000 0.771 749 S HN 0.357 nan 8.310 nan 0.000 0.522 750 M N 2.852 122.492 119.600 0.067 0.000 2.246 750 M HA 0.328 4.808 4.480 0.001 0.000 0.350 750 M C -0.624 175.650 176.300 -0.043 0.000 1.406 750 M CA 0.136 55.461 55.300 0.041 0.000 1.089 750 M CB -0.159 32.369 32.600 -0.119 0.000 1.782 750 M HN 0.078 nan 8.290 nan 0.000 0.457 751 D N 2.673 122.960 120.400 -0.189 0.000 2.478 751 D HA 0.360 5.000 4.640 0.001 0.000 0.240 751 D C -1.522 174.454 176.300 -0.540 0.000 1.364 751 D CA -0.077 53.772 54.000 -0.252 0.000 0.987 751 D CB 0.878 41.623 40.800 -0.093 0.000 1.328 751 D HN 0.617 nan 8.370 nan 0.000 0.584 752 H N 2.331 121.106 119.070 -0.491 0.000 2.930 752 H HA 0.371 4.927 4.556 0.001 0.000 0.371 752 H C -2.256 172.925 175.328 -0.244 0.000 1.169 752 H CA -2.100 53.677 56.048 -0.451 0.000 1.157 752 H CB 2.596 32.091 29.762 -0.444 0.000 1.789 752 H HN 0.218 nan 8.280 nan 0.000 0.547 753 P HA -0.067 nan 4.420 nan 0.000 0.242 753 P C -0.663 176.417 177.300 -0.367 0.000 1.116 753 P CA 1.007 63.787 63.100 -0.534 0.000 0.954 753 P CB -0.164 31.115 31.700 -0.702 0.000 0.908 754 H N -0.533 118.636 119.070 0.165 0.000 3.181 754 H HA -0.058 4.498 4.556 0.001 0.000 0.206 754 H C -0.276 175.133 175.328 0.134 0.000 1.126 754 H CA -0.029 56.130 56.048 0.184 0.000 1.121 754 H CB -1.956 27.966 29.762 0.267 0.000 1.154 754 H HN 0.390 nan 8.280 nan 0.000 0.308 755 L N 0.497 121.819 121.223 0.166 0.000 2.401 755 L HA 0.533 4.874 4.340 0.001 0.000 0.266 755 L C 0.300 177.267 176.870 0.162 0.000 0.991 755 L CA -1.119 53.789 54.840 0.113 0.000 0.818 755 L CB 2.914 44.877 42.059 -0.160 0.000 1.321 755 L HN -0.160 nan 8.230 nan 0.000 0.413 756 V N 3.344 123.462 119.914 0.340 0.000 2.405 756 V HA 0.226 4.346 4.120 0.001 0.000 0.264 756 V C 0.529 176.786 176.094 0.271 0.000 1.048 756 V CA -0.248 62.179 62.300 0.211 0.000 0.966 756 V CB 0.903 32.783 31.823 0.096 0.000 1.015 756 V HN 0.618 nan 8.190 nan 0.000 0.477 757 R N 3.802 124.381 120.500 0.132 0.000 2.389 757 R HA 0.266 4.606 4.340 0.001 0.000 0.295 757 R C -0.366 175.964 176.300 0.051 0.000 1.075 757 R CA -0.756 55.408 56.100 0.107 0.000 1.005 757 R CB 0.696 31.020 30.300 0.040 0.000 0.987 757 R HN 0.589 nan 8.270 nan 0.000 0.452 758 L N 5.378 126.629 121.223 0.047 0.000 2.462 758 L HA 0.037 4.377 4.340 0.001 0.000 0.272 758 L C 0.487 177.327 176.870 -0.050 0.000 1.166 758 L CA 0.658 55.481 54.840 -0.027 0.000 0.880 758 L CB 0.724 42.763 42.059 -0.033 0.000 1.142 758 L HN 0.784 nan 8.230 nan 0.000 0.473 759 L N 4.210 125.375 121.223 -0.096 0.000 2.221 759 L HA 0.398 4.738 4.340 0.001 0.000 0.202 759 L C 1.053 177.808 176.870 -0.191 0.000 1.074 759 L CA 0.602 55.356 54.840 -0.142 0.000 0.795 759 L CB -0.203 41.740 42.059 -0.195 0.000 0.960 759 L HN 0.820 nan 8.230 nan 0.000 0.458 760 G N -1.247 107.430 108.800 -0.205 0.000 2.649 760 G HA2 0.551 4.511 3.960 0.001 0.000 0.290 760 G HA3 0.551 4.511 3.960 0.001 0.000 0.290 760 G C -1.997 172.827 174.900 -0.127 0.000 1.426 760 G CA -0.305 44.675 45.100 -0.200 0.000 0.794 760 G HN -0.270 nan 8.290 nan 0.000 0.483 761 V N -0.494 119.372 119.914 -0.079 0.000 2.686 761 V HA 0.559 4.679 4.120 0.001 0.000 0.306 761 V C -0.422 175.664 176.094 -0.013 0.000 1.065 761 V CA -0.832 61.463 62.300 -0.008 0.000 0.894 761 V CB 1.334 33.211 31.823 0.089 0.000 1.004 761 V HN 1.065 nan 8.190 nan 0.000 0.424 762 C N 5.033 124.323 119.300 -0.017 0.000 2.399 762 C HA 0.771 5.231 4.460 0.001 0.000 0.348 762 C C 0.910 175.884 174.990 -0.027 0.000 1.183 762 C CA -0.304 58.701 59.018 -0.021 0.000 2.023 762 C CB 1.024 28.743 27.740 -0.035 0.000 2.361 762 C HN 0.934 nan 8.230 nan 0.000 0.521 763 L N 2.859 124.057 121.223 -0.041 0.000 3.039 763 L HA 0.216 4.556 4.340 0.001 0.000 0.269 763 L C 2.181 179.006 176.870 -0.075 0.000 1.169 763 L CA 0.194 54.986 54.840 -0.080 0.000 0.986 763 L CB -0.194 41.818 42.059 -0.078 0.000 1.377 763 L HN 0.678 nan 8.230 nan 0.000 0.575 764 S N 1.087 116.756 115.700 -0.052 0.000 2.355 764 S HA -0.013 4.458 4.470 0.001 0.000 0.222 764 S C -0.403 174.169 174.600 -0.048 0.000 1.031 764 S CA 1.589 59.763 58.200 -0.044 0.000 0.993 764 S CB -0.544 62.638 63.200 -0.029 0.000 0.859 764 S HN 0.339 nan 8.310 nan 0.000 0.453 765 P HA 0.193 nan 4.420 nan 0.000 0.216 765 P C 0.471 177.736 177.300 -0.059 0.000 1.151 765 P CA 0.936 64.004 63.100 -0.052 0.000 0.863 765 P CB 0.127 31.793 31.700 -0.057 0.000 0.790 766 T N -3.393 111.119 114.554 -0.070 0.000 2.630 766 T HA 0.430 4.780 4.350 0.001 0.000 0.300 766 T C -0.675 173.964 174.700 -0.100 0.000 1.261 766 T CA -0.672 61.376 62.100 -0.087 0.000 1.060 766 T CB 0.103 68.930 68.868 -0.069 0.000 1.670 766 T HN -0.262 nan 8.240 nan 0.000 0.473 767 I N 1.968 122.465 120.570 -0.121 0.000 2.471 767 I HA 0.329 4.499 4.170 0.001 0.000 0.286 767 I C 0.013 176.113 176.117 -0.029 0.000 1.079 767 I CA 0.472 61.700 61.300 -0.120 0.000 1.398 767 I CB 0.505 38.373 38.000 -0.219 0.000 1.403 767 I HN 0.462 nan 8.210 nan 0.000 0.530 768 Q N 6.994 126.792 119.800 -0.002 0.000 2.269 768 Q HA 0.500 4.841 4.340 0.001 0.000 0.263 768 Q C -1.463 174.538 176.000 0.003 0.000 0.983 768 Q CA -0.645 55.154 55.803 -0.006 0.000 0.777 768 Q CB 2.133 30.847 28.738 -0.040 0.000 1.273 768 Q HN 0.465 nan 8.270 nan 0.000 0.440 769 L N 2.436 123.657 121.223 -0.003 0.000 2.264 769 L HA 0.545 4.885 4.340 0.001 0.000 0.289 769 L C -0.444 176.388 176.870 -0.064 0.000 1.044 769 L CA -0.903 53.917 54.840 -0.032 0.000 0.807 769 L CB 1.053 43.083 42.059 -0.049 0.000 1.192 769 L HN 0.265 nan 8.230 nan 0.000 0.425 770 V N 2.385 122.242 119.914 -0.096 0.000 2.384 770 V HA 0.503 4.623 4.120 0.001 0.000 0.287 770 V C 0.087 176.105 176.094 -0.126 0.000 1.020 770 V CA -0.297 61.929 62.300 -0.124 0.000 0.850 770 V CB 1.746 33.448 31.823 -0.201 0.000 0.987 770 V HN 0.762 nan 8.190 nan 0.000 0.436 771 T N 3.879 118.379 114.554 -0.090 0.000 2.876 771 T HA 0.300 4.650 4.350 0.001 0.000 0.289 771 T C -0.463 174.213 174.700 -0.041 0.000 1.014 771 T CA -0.347 61.712 62.100 -0.068 0.000 0.986 771 T CB 1.775 70.604 68.868 -0.066 0.000 1.021 771 T HN 0.757 nan 8.240 nan 0.000 0.458 772 Q N 3.046 122.831 119.800 -0.025 0.000 2.315 772 Q HA 0.158 4.498 4.340 0.001 0.000 0.289 772 Q C -0.489 175.514 176.000 0.005 0.000 1.044 772 Q CA 0.043 55.850 55.803 0.005 0.000 0.920 772 Q CB 0.442 29.191 28.738 0.017 0.000 1.214 772 Q HN 0.609 nan 8.270 nan 0.000 0.392 773 L N 5.060 126.295 121.223 0.020 0.000 2.410 773 L HA 0.113 4.454 4.340 0.001 0.000 0.273 773 L C -0.360 176.515 176.870 0.007 0.000 1.144 773 L CA -0.164 54.685 54.840 0.015 0.000 0.863 773 L CB 0.574 42.649 42.059 0.026 0.000 1.140 773 L HN 0.701 nan 8.230 nan 0.000 0.463 774 M N 7.692 127.293 119.600 0.001 0.000 2.063 774 M HA 0.254 4.734 4.480 0.001 0.000 0.348 774 M C -1.467 174.834 176.300 0.002 0.000 1.180 774 M CA -2.236 53.066 55.300 0.003 0.000 1.059 774 M CB 0.805 33.403 32.600 -0.004 0.000 1.544 774 M HN 0.354 nan 8.290 nan 0.000 0.447 775 P HA -0.123 nan 4.420 nan 0.000 0.217 775 P C 0.986 178.215 177.300 -0.119 0.000 1.151 775 P CA 1.525 64.558 63.100 -0.111 0.000 0.828 775 P CB 0.005 31.576 31.700 -0.214 0.000 0.788 776 H N -0.433 118.680 119.070 0.071 0.000 2.555 776 H HA 0.152 4.708 4.556 0.001 0.000 0.269 776 H C 1.549 176.950 175.328 0.121 0.000 0.988 776 H CA 1.031 57.161 56.048 0.137 0.000 1.178 776 H CB -0.476 29.363 29.762 0.129 0.000 1.373 776 H HN 0.187 nan 8.280 nan 0.000 0.588 777 G N 0.608 109.487 108.800 0.133 0.000 2.641 777 G HA2 -0.328 3.632 3.960 0.001 0.000 0.254 777 G HA3 -0.328 3.632 3.960 0.001 0.000 0.254 777 G C 0.456 175.390 174.900 0.057 0.000 1.315 777 G CA -0.058 45.090 45.100 0.079 0.000 0.907 777 G HN 0.680 nan 8.290 nan 0.000 0.572 778 C N -0.726 118.595 119.300 0.035 0.000 2.601 778 C HA 0.641 5.101 4.460 0.001 0.000 0.409 778 C C 2.120 177.109 174.990 -0.001 0.000 1.293 778 C CA -0.115 58.899 59.018 -0.007 0.000 2.101 778 C CB 0.557 28.287 27.740 -0.016 0.000 2.639 778 C HN 1.202 nan 8.230 nan 0.000 0.592 779 L N 2.742 123.908 121.223 -0.095 0.000 2.013 779 L HA -0.091 4.249 4.340 0.001 0.000 0.212 779 L C 2.246 179.097 176.870 -0.031 0.000 1.073 779 L CA 2.018 56.759 54.840 -0.166 0.000 0.753 779 L CB -1.328 40.533 42.059 -0.330 0.000 0.890 779 L HN 0.939 nan 8.230 nan 0.000 0.432 780 L N -0.047 121.171 121.223 -0.009 0.000 1.991 780 L HA -0.306 4.035 4.340 0.001 0.000 0.221 780 L C 2.521 179.441 176.870 0.084 0.000 1.079 780 L CA 2.525 57.392 54.840 0.046 0.000 0.778 780 L CB -1.056 41.031 42.059 0.047 0.000 0.893 780 L HN 0.493 nan 8.230 nan 0.000 0.437 781 E N -2.057 118.190 120.200 0.079 0.000 2.110 781 E HA -0.292 4.059 4.350 0.001 0.000 0.193 781 E C 2.157 178.831 176.600 0.124 0.000 0.988 781 E CA 1.485 57.942 56.400 0.095 0.000 0.804 781 E CB -0.454 29.288 29.700 0.070 0.000 0.745 781 E HN 0.654 nan 8.360 nan 0.000 0.458 782 Y N 0.078 120.385 120.300 0.012 0.000 2.145 782 Y HA -0.213 4.337 4.550 0.001 0.000 0.286 782 Y C 2.088 178.048 175.900 0.099 0.000 1.145 782 Y CA 1.806 59.930 58.100 0.040 0.000 1.148 782 Y CB -0.134 38.313 38.460 -0.022 0.000 0.981 782 Y HN 0.110 nan 8.280 nan 0.000 0.507 783 V N -2.351 117.715 119.914 0.254 0.000 2.970 783 V HA -0.152 3.968 4.120 0.001 0.000 0.260 783 V C 2.028 178.313 176.094 0.319 0.000 1.100 783 V CA 2.102 64.587 62.300 0.307 0.000 1.122 783 V CB -1.018 30.955 31.823 0.250 0.000 0.721 783 V HN 0.408 nan 8.190 nan 0.000 0.483 784 H N 1.362 120.491 119.070 0.098 0.000 2.307 784 H HA -0.006 4.550 4.556 0.001 0.000 0.303 784 H C 2.296 177.585 175.328 -0.065 0.000 1.073 784 H CA 2.290 58.365 56.048 0.044 0.000 1.338 784 H CB -0.083 29.692 29.762 0.022 0.000 1.389 784 H HN 0.576 nan 8.280 nan 0.000 0.503 785 E N -1.001 119.079 120.200 -0.201 0.000 2.268 785 E HA -0.157 4.194 4.350 0.001 0.000 0.195 785 E C 0.549 176.801 176.600 -0.580 0.000 0.995 785 E CA 0.957 57.081 56.400 -0.459 0.000 0.836 785 E CB 0.087 29.445 29.700 -0.569 0.000 0.763 785 E HN 0.705 nan 8.360 nan 0.000 0.491 786 H N -1.576 117.379 119.070 -0.192 0.000 2.785 786 H HA 0.198 4.755 4.556 0.001 0.000 0.268 786 H C 1.177 176.491 175.328 -0.024 0.000 1.153 786 H CA -0.201 55.757 56.048 -0.150 0.000 1.111 786 H CB 0.580 30.185 29.762 -0.263 0.000 1.633 786 H HN -0.032 nan 8.280 nan 0.000 0.576 787 K N 1.297 121.725 120.400 0.046 0.000 2.159 787 K HA -0.302 4.019 4.320 0.001 0.000 0.217 787 K C 0.716 177.233 176.600 -0.138 0.000 1.048 787 K CA 2.590 58.847 56.287 -0.050 0.000 0.941 787 K CB 0.066 32.377 32.500 -0.315 0.000 0.738 787 K HN 0.496 nan 8.250 nan 0.000 0.469 788 D N -1.560 118.784 120.400 -0.093 0.000 2.350 788 D HA -0.032 4.609 4.640 0.001 0.000 0.213 788 D C 0.655 176.964 176.300 0.015 0.000 1.031 788 D CA 0.292 54.246 54.000 -0.076 0.000 0.861 788 D CB 0.105 40.848 40.800 -0.095 0.000 0.926 788 D HN 0.157 nan 8.370 nan 0.000 0.520 789 N N 0.128 118.872 118.700 0.074 0.000 2.204 789 N HA 0.211 4.951 4.740 0.001 0.000 0.219 789 N C -0.484 175.097 175.510 0.118 0.000 1.151 789 N CA -0.123 52.973 53.050 0.076 0.000 0.867 789 N CB 1.286 39.801 38.487 0.047 0.000 1.043 789 N HN 0.255 nan 8.380 nan 0.000 0.516 790 I N 1.055 121.745 120.570 0.200 0.000 2.306 790 I HA 0.255 4.426 4.170 0.001 0.000 0.288 790 I C 1.195 177.396 176.117 0.140 0.000 1.036 790 I CA -0.644 60.790 61.300 0.222 0.000 1.221 790 I CB 1.228 39.471 38.000 0.404 0.000 1.385 790 I HN -0.088 nan 8.210 nan 0.000 0.472 791 G N 3.249 112.067 108.800 0.029 0.000 2.611 791 G HA2 0.129 4.089 3.960 0.001 0.000 0.273 791 G HA3 0.129 4.089 3.960 0.001 0.000 0.273 791 G C 0.999 175.856 174.900 -0.071 0.000 1.305 791 G CA -0.026 45.069 45.100 -0.009 0.000 1.010 791 G HN 0.639 nan 8.290 nan 0.000 0.509 792 S N -1.018 114.647 115.700 -0.059 0.000 2.368 792 S HA -0.203 4.267 4.470 0.001 0.000 0.224 792 S C 2.118 176.623 174.600 -0.159 0.000 1.029 792 S CA 1.509 59.659 58.200 -0.084 0.000 0.988 792 S CB -0.549 62.637 63.200 -0.024 0.000 0.838 792 S HN 0.621 nan 8.310 nan 0.000 0.462 793 Q N 1.738 121.450 119.800 -0.147 0.000 2.029 793 Q HA -0.125 4.215 4.340 0.001 0.000 0.209 793 Q C 2.023 177.819 176.000 -0.339 0.000 0.999 793 Q CA 1.931 57.627 55.803 -0.178 0.000 0.857 793 Q CB -0.819 27.841 28.738 -0.129 0.000 0.926 793 Q HN 0.635 nan 8.270 nan 0.000 0.415 794 L N -0.386 120.538 121.223 -0.499 0.000 2.042 794 L HA -0.212 4.128 4.340 0.001 0.000 0.210 794 L C 2.447 178.487 176.870 -1.383 0.000 1.076 794 L CA 1.025 55.253 54.840 -1.020 0.000 0.749 794 L CB -0.494 40.862 42.059 -1.172 0.000 0.893 794 L HN 0.297 nan 8.230 nan 0.000 0.432 795 L N -0.741 119.964 121.223 -0.863 0.000 2.017 795 L HA -0.233 4.107 4.340 0.001 0.000 0.208 795 L C 2.478 179.153 176.870 -0.325 0.000 1.073 795 L CA 1.315 55.848 54.840 -0.512 0.000 0.745 795 L CB -0.389 41.493 42.059 -0.294 0.000 0.894 795 L HN 0.234 nan 8.230 nan 0.000 0.432 796 L N -0.675 120.375 121.223 -0.289 0.000 2.093 796 L HA -0.178 4.163 4.340 0.001 0.000 0.208 796 L C 2.330 179.082 176.870 -0.197 0.000 1.085 796 L CA 0.801 55.508 54.840 -0.221 0.000 0.755 796 L CB -0.663 41.339 42.059 -0.096 0.000 0.904 796 L HN 0.297 nan 8.230 nan 0.000 0.435 797 N N -0.472 118.080 118.700 -0.247 0.000 2.069 797 N HA -0.217 4.523 4.740 0.001 0.000 0.191 797 N C 1.564 177.032 175.510 -0.071 0.000 1.031 797 N CA 1.326 54.266 53.050 -0.183 0.000 0.852 797 N CB -0.334 37.995 38.487 -0.264 0.000 1.018 797 N HN 0.329 nan 8.380 nan 0.000 0.423 798 W N 1.249 122.486 121.300 -0.104 0.000 2.338 798 W HA -0.113 4.547 4.660 0.000 0.000 0.304 798 W C 2.486 178.929 176.519 -0.128 0.000 1.212 798 W CA -0.152 57.123 57.345 -0.117 0.000 1.264 798 W CB -1.570 27.822 29.460 -0.113 0.000 1.142 798 W HN 0.101 nan 8.180 nan 0.000 0.512 799 C N 0.103 119.402 119.300 -0.001 0.000 2.359 799 C HA -0.259 4.202 4.460 0.001 0.000 0.279 799 C C 2.857 177.914 174.990 0.111 0.000 1.191 799 C CA 1.757 60.686 59.018 -0.147 0.000 1.764 799 C CB -1.340 25.893 27.740 -0.844 0.000 2.026 799 C HN 0.156 nan 8.230 nan 0.000 0.442 800 V N 0.432 120.399 119.914 0.088 0.000 2.277 800 V HA -0.370 3.750 4.120 0.001 0.000 0.253 800 V C 2.389 178.529 176.094 0.076 0.000 1.067 800 V CA 2.453 64.839 62.300 0.144 0.000 1.047 800 V CB -1.035 30.844 31.823 0.093 0.000 0.649 800 V HN 0.650 nan 8.190 nan 0.000 0.447 801 Q N -0.720 119.049 119.800 -0.052 0.000 2.050 801 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 801 Q C 2.267 178.174 176.000 -0.155 0.000 0.980 801 Q CA 1.915 57.482 55.803 -0.394 0.000 0.840 801 Q CB -0.265 28.103 28.738 -0.617 0.000 0.898 801 Q HN 0.606 nan 8.270 nan 0.000 0.424 802 I N 0.661 121.261 120.570 0.050 0.000 2.315 802 I HA -0.269 3.901 4.170 0.001 0.000 0.248 802 I C 2.400 178.638 176.117 0.201 0.000 1.117 802 I CA 0.852 62.251 61.300 0.165 0.000 1.404 802 I CB -0.410 37.749 38.000 0.265 0.000 1.071 802 I HN 0.161 nan 8.210 nan 0.000 0.419 803 A N 0.875 123.855 122.820 0.266 0.000 1.859 803 A HA -0.294 4.027 4.320 0.001 0.000 0.217 803 A C 2.345 179.995 177.584 0.110 0.000 1.198 803 A CA 2.084 54.241 52.037 0.199 0.000 0.629 803 A CB -0.637 18.484 19.000 0.202 0.000 0.830 803 A HN 0.294 nan 8.150 nan 0.000 0.446 804 K N -0.983 119.502 120.400 0.142 0.000 2.103 804 K HA -0.104 4.216 4.320 0.001 0.000 0.207 804 K C 2.101 178.788 176.600 0.146 0.000 1.048 804 K CA 1.036 57.449 56.287 0.209 0.000 0.930 804 K CB -0.544 32.157 32.500 0.334 0.000 0.716 804 K HN 0.503 nan 8.250 nan 0.000 0.444 805 G N 1.226 110.094 108.800 0.113 0.000 2.513 805 G HA2 -0.293 3.668 3.960 0.001 0.000 0.219 805 G HA3 -0.293 3.668 3.960 0.001 0.000 0.219 805 G C 1.390 176.117 174.900 -0.289 0.000 1.160 805 G CA 1.111 46.173 45.100 -0.063 0.000 0.767 805 G HN 0.119 nan 8.290 nan 0.000 0.571 806 M N -0.242 119.152 119.600 -0.342 0.000 2.200 806 M HA 0.194 4.674 4.480 0.001 0.000 0.265 806 M C 2.707 178.672 176.300 -0.558 0.000 1.066 806 M CA 0.725 55.632 55.300 -0.655 0.000 1.127 806 M CB -1.071 30.556 32.600 -1.622 0.000 1.379 806 M HN 0.255 nan 8.290 nan 0.000 0.420 807 M N -0.832 118.558 119.600 -0.350 0.000 2.151 807 M HA -0.315 4.165 4.480 0.001 0.000 0.256 807 M C 2.341 178.538 176.300 -0.172 0.000 1.072 807 M CA 2.228 57.437 55.300 -0.151 0.000 1.090 807 M CB -0.908 31.700 32.600 0.014 0.000 1.294 807 M HN 0.173 nan 8.290 nan 0.000 0.415 808 Y N 0.920 121.019 120.300 -0.335 0.000 2.097 808 Y HA -0.285 4.266 4.550 0.001 0.000 0.282 808 Y C 2.022 177.750 175.900 -0.286 0.000 1.152 808 Y CA 2.030 59.932 58.100 -0.329 0.000 1.136 808 Y CB -0.424 37.648 38.460 -0.646 0.000 0.975 808 Y HN 0.095 nan 8.280 nan 0.000 0.498 809 L N 0.134 121.259 121.223 -0.164 0.000 2.013 809 L HA -0.288 4.052 4.340 0.001 0.000 0.212 809 L C 2.565 179.344 176.870 -0.151 0.000 1.073 809 L CA 2.121 56.873 54.840 -0.147 0.000 0.753 809 L CB -0.789 41.205 42.059 -0.107 0.000 0.890 809 L HN 0.312 nan 8.230 nan 0.000 0.432 810 E N 0.311 120.329 120.200 -0.303 0.000 2.058 810 E HA -0.324 4.027 4.350 0.001 0.000 0.194 810 E C 2.075 178.440 176.600 -0.392 0.000 0.997 810 E CA 1.691 57.698 56.400 -0.655 0.000 0.801 810 E CB 0.002 29.321 29.700 -0.635 0.000 0.746 810 E HN 0.408 nan 8.360 nan 0.000 0.450 811 E N 0.336 120.356 120.200 -0.300 0.000 2.204 811 E HA -0.154 4.197 4.350 0.001 0.000 0.195 811 E C 1.587 178.034 176.600 -0.256 0.000 0.990 811 E CA 1.129 57.376 56.400 -0.254 0.000 0.821 811 E CB 0.082 29.627 29.700 -0.259 0.000 0.750 811 E HN 0.155 nan 8.360 nan 0.000 0.477 812 R N -0.292 120.031 120.500 -0.295 0.000 2.334 812 R HA 0.270 4.610 4.340 0.001 0.000 0.216 812 R C -0.081 176.173 176.300 -0.076 0.000 0.905 812 R CA 0.178 56.139 56.100 -0.232 0.000 1.064 812 R CB 0.221 30.320 30.300 -0.336 0.000 1.046 812 R HN 0.021 nan 8.270 nan 0.000 0.508 813 R N 0.715 121.227 120.500 0.020 0.000 3.261 813 R HA -0.141 4.200 4.340 0.001 0.000 0.257 813 R C -0.992 175.383 176.300 0.124 0.000 1.014 813 R CA 0.290 56.504 56.100 0.190 0.000 0.681 813 R CB -1.688 28.670 30.300 0.097 0.000 1.155 813 R HN 0.183 nan 8.270 nan 0.000 0.424 814 L N 0.408 121.732 121.223 0.168 0.000 2.341 814 L HA 0.556 4.896 4.340 0.001 0.000 0.278 814 L C -0.390 176.566 176.870 0.143 0.000 1.005 814 L CA -1.003 53.887 54.840 0.084 0.000 0.818 814 L CB 1.920 43.993 42.059 0.024 0.000 1.259 814 L HN -0.085 nan 8.230 nan 0.000 0.418 815 V N 4.416 124.341 119.914 0.018 0.000 2.347 815 V HA 0.163 4.284 4.120 0.001 0.000 0.280 815 V C 0.851 177.011 176.094 0.109 0.000 1.021 815 V CA -0.495 61.823 62.300 0.030 0.000 0.847 815 V CB 0.971 32.748 31.823 -0.076 0.000 0.990 815 V HN 0.808 nan 8.190 nan 0.000 0.444 816 H N 5.223 124.361 119.070 0.112 0.000 2.293 816 H HA -0.065 4.492 4.556 0.001 0.000 0.300 816 H C 1.661 177.029 175.328 0.066 0.000 1.082 816 H CA 2.335 58.450 56.048 0.111 0.000 1.308 816 H CB 0.366 30.215 29.762 0.145 0.000 1.375 816 H HN 0.744 nan 8.280 nan 0.000 0.495 817 R N -1.168 119.545 120.500 0.355 0.000 3.603 817 R HA -0.167 4.173 4.340 0.001 0.000 0.479 817 R C -0.459 176.049 176.300 0.347 0.000 0.745 817 R CA 1.254 57.524 56.100 0.284 0.000 1.476 817 R CB -1.394 28.845 30.300 -0.102 0.000 2.147 817 R HN 0.338 nan 8.270 nan 0.000 0.447 818 D N 0.153 120.828 120.400 0.458 0.000 3.256 818 D HA 0.188 4.829 4.640 0.001 0.000 0.332 818 D C -1.459 174.841 176.300 0.001 0.000 1.327 818 D CA -0.336 53.824 54.000 0.267 0.000 0.735 818 D CB 0.438 41.374 40.800 0.226 0.000 1.280 818 D HN 0.016 nan 8.370 nan 0.000 0.572 819 L N 1.516 122.705 121.223 -0.056 0.000 2.278 819 L HA 0.761 5.102 4.340 0.001 0.000 0.287 819 L C -0.315 176.533 176.870 -0.037 0.000 1.072 819 L CA 0.191 54.933 54.840 -0.163 0.000 0.819 819 L CB 0.746 42.812 42.059 0.011 0.000 1.176 819 L HN 0.234 nan 8.230 nan 0.000 0.435 820 A N 3.644 126.363 122.820 -0.168 0.000 2.588 820 A HA 0.762 5.082 4.320 0.001 0.000 0.290 820 A C 0.518 178.064 177.584 -0.062 0.000 1.136 820 A CA -0.073 51.840 52.037 -0.207 0.000 0.681 820 A CB 0.652 19.084 19.000 -0.946 0.000 1.282 820 A HN 0.812 nan 8.150 nan 0.000 0.421 821 A N -0.171 122.684 122.820 0.059 0.000 2.067 821 A HA -0.075 4.245 4.320 0.001 0.000 0.219 821 A C 1.950 179.516 177.584 -0.030 0.000 1.158 821 A CA 1.732 53.792 52.037 0.038 0.000 0.661 821 A CB -0.608 18.458 19.000 0.110 0.000 0.801 821 A HN 0.842 nan 8.150 nan 0.000 0.452 822 R N -0.651 119.805 120.500 -0.073 0.000 2.066 822 R HA -0.003 4.338 4.340 0.001 0.000 0.232 822 R C 0.528 176.778 176.300 -0.084 0.000 1.131 822 R CA 1.410 57.461 56.100 -0.081 0.000 0.955 822 R CB -0.555 29.674 30.300 -0.118 0.000 0.851 822 R HN 0.264 nan 8.270 nan 0.000 0.432 823 N N 1.027 119.664 118.700 -0.105 0.000 2.362 823 N HA 0.118 4.859 4.740 0.001 0.000 0.211 823 N C -0.969 174.510 175.510 -0.052 0.000 1.170 823 N CA 0.149 53.153 53.050 -0.076 0.000 0.828 823 N CB 0.881 39.329 38.487 -0.066 0.000 1.034 823 N HN 0.006 nan 8.380 nan 0.000 0.475 824 V N 1.700 121.577 119.914 -0.063 0.000 2.459 824 V HA 0.421 4.541 4.120 0.001 0.000 0.295 824 V C 0.281 176.322 176.094 -0.089 0.000 1.029 824 V CA -0.733 61.532 62.300 -0.060 0.000 0.874 824 V CB 2.103 33.879 31.823 -0.077 0.000 0.985 824 V HN -0.004 nan 8.190 nan 0.000 0.438 825 L N 4.242 125.416 121.223 -0.082 0.000 2.332 825 L HA 0.688 5.029 4.340 0.001 0.000 0.269 825 L C -0.651 176.126 176.870 -0.155 0.000 1.016 825 L CA -1.063 53.719 54.840 -0.097 0.000 0.809 825 L CB 2.095 44.117 42.059 -0.061 0.000 1.280 825 L HN 0.315 nan 8.230 nan 0.000 0.447 826 V N 1.308 121.129 119.914 -0.156 0.000 2.293 826 V HA 0.155 4.275 4.120 0.001 0.000 0.275 826 V C 0.661 176.698 176.094 -0.095 0.000 1.021 826 V CA -0.521 61.639 62.300 -0.233 0.000 0.815 826 V CB 1.023 32.591 31.823 -0.426 0.000 1.025 826 V HN 0.722 nan 8.190 nan 0.000 0.448 827 K N 4.009 124.334 120.400 -0.124 0.000 2.031 827 K HA -0.001 4.320 4.320 0.001 0.000 0.205 827 K C 0.896 177.558 176.600 0.102 0.000 1.049 827 K CA 1.556 57.814 56.287 -0.047 0.000 0.939 827 K CB 0.179 32.536 32.500 -0.239 0.000 0.717 827 K HN 0.822 nan 8.250 nan 0.000 0.438 828 S N -2.373 113.359 115.700 0.053 0.000 2.607 828 S HA 0.436 4.907 4.470 0.001 0.000 0.273 828 S C -2.426 172.129 174.600 -0.074 0.000 1.148 828 S CA -1.367 56.852 58.200 0.032 0.000 0.833 828 S CB 1.637 64.922 63.200 0.143 0.000 1.130 828 S HN -0.131 nan 8.310 nan 0.000 0.470 829 P HA -0.183 nan 4.420 nan 0.000 0.219 829 P C 0.749 178.187 177.300 0.231 0.000 1.158 829 P CA 1.759 64.842 63.100 -0.028 0.000 0.895 829 P CB -0.098 31.622 31.700 0.032 0.000 0.792 830 N N -1.926 116.886 118.700 0.186 0.000 2.276 830 N HA -0.040 4.701 4.740 0.001 0.000 0.212 830 N C -0.631 175.067 175.510 0.315 0.000 1.127 830 N CA 0.057 53.234 53.050 0.211 0.000 0.834 830 N CB -0.551 37.986 38.487 0.083 0.000 1.014 830 N HN 0.242 nan 8.380 nan 0.000 0.491 831 H N -0.558 118.622 119.070 0.184 0.000 3.239 831 H HA 0.316 4.872 4.556 0.001 0.000 0.320 831 H C -1.271 174.120 175.328 0.105 0.000 1.074 831 H CA -0.763 55.387 56.048 0.171 0.000 1.553 831 H CB 0.811 30.638 29.762 0.108 0.000 1.752 831 H HN -0.057 nan 8.280 nan 0.000 0.513 832 V N 1.870 121.894 119.914 0.183 0.000 2.815 832 V HA 0.660 4.780 4.120 0.001 0.000 0.314 832 V C -0.643 175.477 176.094 0.042 0.000 1.064 832 V CA -0.867 61.407 62.300 -0.044 0.000 0.952 832 V CB 2.232 33.954 31.823 -0.168 0.000 1.020 832 V HN 0.591 nan 8.190 nan 0.000 0.439 833 K N 2.734 123.114 120.400 -0.034 0.000 2.385 833 K HA 0.715 5.036 4.320 0.001 0.000 0.248 833 K C -1.319 175.320 176.600 0.064 0.000 0.955 833 K CA -0.782 55.536 56.287 0.051 0.000 0.816 833 K CB 2.726 35.221 32.500 -0.008 0.000 1.250 833 K HN 0.683 nan 8.250 nan 0.000 0.434 834 I N 0.662 121.318 120.570 0.144 0.000 2.428 834 I HA 0.266 4.436 4.170 0.001 0.000 0.296 834 I C 0.495 176.784 176.117 0.286 0.000 0.985 834 I CA -0.323 61.084 61.300 0.178 0.000 1.260 834 I CB 1.847 39.969 38.000 0.204 0.000 1.389 834 I HN 0.553 nan 8.210 nan 0.000 0.484 835 T N 1.375 116.020 114.554 0.152 0.000 2.858 835 T HA 0.321 4.671 4.350 0.001 0.000 0.285 835 T C -0.493 174.124 174.700 -0.139 0.000 1.052 835 T CA -0.191 61.853 62.100 -0.093 0.000 1.009 835 T CB 0.960 69.745 68.868 -0.139 0.000 1.241 835 T HN 0.738 nan 8.240 nan 0.000 0.542 836 D N -0.381 119.695 120.400 -0.539 0.000 3.076 836 D HA -0.137 4.504 4.640 0.001 0.000 0.218 836 D C -0.258 175.603 176.300 -0.733 0.000 1.156 836 D CA 1.186 54.893 54.000 -0.489 0.000 0.921 836 D CB -2.241 38.422 40.800 -0.228 0.000 1.113 836 D HN 0.490 nan 8.370 nan 0.000 0.418 837 F N -1.014 118.660 119.950 -0.460 0.000 2.529 837 F HA 0.470 4.998 4.527 0.001 0.000 0.365 837 F C 1.762 177.270 175.800 -0.488 0.000 1.102 837 F CA -0.494 57.046 58.000 -0.768 0.000 1.271 837 F CB 0.339 39.229 39.000 -0.184 0.000 1.120 837 F HN 0.040 nan 8.300 nan 0.000 0.579 838 G N 2.523 111.145 108.800 -0.296 0.000 2.187 838 G HA2 -0.349 3.611 3.960 0.001 0.000 0.261 838 G HA3 -0.349 3.611 3.960 0.001 0.000 0.261 838 G C 0.648 175.417 174.900 -0.218 0.000 1.000 838 G CA 0.421 45.420 45.100 -0.169 0.000 0.718 838 G HN 0.780 nan 8.290 nan 0.000 0.519 839 L N 0.076 121.087 121.223 -0.353 0.000 2.265 839 L HA 0.280 4.620 4.340 0.001 0.000 0.215 839 L C 2.861 179.611 176.870 -0.199 0.000 1.117 839 L CA 2.756 57.373 54.840 -0.372 0.000 0.782 839 L CB -0.282 41.369 42.059 -0.680 0.000 0.914 839 L HN 0.549 nan 8.230 nan 0.000 0.441 840 A N -1.512 121.228 122.820 -0.133 0.000 2.169 840 A HA -0.041 4.280 4.320 0.001 0.000 0.212 840 A C 2.313 179.883 177.584 -0.024 0.000 1.153 840 A CA 0.406 52.446 52.037 0.005 0.000 0.756 840 A CB -0.365 18.606 19.000 -0.048 0.000 0.813 840 A HN 0.349 nan 8.150 nan 0.000 0.471 841 R N -0.912 119.552 120.500 -0.060 0.000 2.148 841 R HA -0.023 4.317 4.340 0.001 0.000 0.223 841 R C 1.317 177.611 176.300 -0.009 0.000 1.088 841 R CA 0.947 57.023 56.100 -0.041 0.000 0.985 841 R CB -0.232 30.034 30.300 -0.057 0.000 0.880 841 R HN 0.404 nan 8.270 nan 0.000 0.451 842 L N -0.348 120.874 121.223 -0.001 0.000 2.127 842 L HA 0.084 4.424 4.340 0.001 0.000 0.203 842 L C 0.997 177.929 176.870 0.104 0.000 1.080 842 L CA 1.419 56.298 54.840 0.066 0.000 0.768 842 L CB -0.168 41.930 42.059 0.065 0.000 0.924 842 L HN 0.016 nan 8.230 nan 0.000 0.444 859 I N 0.753 121.460 120.570 0.228 0.000 2.252 859 I HA -0.122 4.048 4.170 0.001 0.000 0.245 859 I C 1.914 178.074 176.117 0.071 0.000 1.102 859 I CA 1.074 62.430 61.300 0.092 0.000 1.385 859 I CB -0.657 37.340 38.000 -0.005 0.000 1.064 859 I HN 0.202 nan 8.210 nan 0.000 0.414 860 K N -0.778 119.696 120.400 0.123 0.000 2.515 860 K HA -0.122 4.198 4.320 0.001 0.000 0.196 860 K C 1.326 177.859 176.600 -0.111 0.000 1.038 860 K CA 0.665 56.897 56.287 -0.093 0.000 0.967 860 K CB 0.022 32.391 32.500 -0.219 0.000 0.780 860 K HN 0.453 nan 8.250 nan 0.000 0.483 861 W N 0.124 121.526 121.300 0.170 0.000 2.862 861 W HA 0.276 4.936 4.660 0.001 0.000 0.376 861 W C -0.039 176.633 176.519 0.255 0.000 1.028 861 W CA -0.554 56.949 57.345 0.263 0.000 1.757 861 W CB 0.257 29.855 29.460 0.230 0.000 1.128 861 W HN -0.044 nan 8.180 nan 0.000 0.566 862 M N 0.746 120.500 119.600 0.257 0.000 2.188 862 M HA 0.406 4.886 4.480 0.001 0.000 0.357 862 M C 0.717 176.716 176.300 -0.501 0.000 1.204 862 M CA -0.177 55.123 55.300 0.000 0.000 1.095 862 M CB 1.331 33.914 32.600 -0.029 0.000 1.604 862 M HN -0.216 nan 8.290 nan 0.000 0.464 863 A N 2.287 124.648 122.820 -0.766 0.000 2.448 863 A HA 0.111 4.431 4.320 0.001 0.000 0.239 863 A C 0.851 177.874 177.584 -0.935 0.000 1.080 863 A CA -0.421 50.752 52.037 -1.441 0.000 0.779 863 A CB 0.241 18.861 19.000 -0.634 0.000 1.026 863 A HN 0.924 nan 8.150 nan 0.000 0.499 864 L N 0.726 121.373 121.223 -0.959 0.000 2.083 864 L HA -0.136 4.204 4.340 0.001 0.000 0.209 864 L C 2.465 179.109 176.870 -0.376 0.000 1.083 864 L CA 2.629 57.133 54.840 -0.561 0.000 0.752 864 L CB -0.891 40.959 42.059 -0.348 0.000 0.899 864 L HN 0.908 nan 8.230 nan 0.000 0.433 865 E N -2.381 117.682 120.200 -0.229 0.000 2.409 865 E HA -0.165 4.185 4.350 0.001 0.000 0.198 865 E C 1.842 178.363 176.600 -0.132 0.000 1.024 865 E CA 1.201 57.585 56.400 -0.025 0.000 0.861 865 E CB -0.601 29.102 29.700 0.004 0.000 0.788 865 E HN 0.522 nan 8.360 nan 0.000 0.521 866 C N 0.294 119.397 119.300 -0.329 0.000 2.674 866 C HA 0.285 4.745 4.460 0.001 0.000 0.276 866 C C 2.346 177.112 174.990 -0.372 0.000 1.300 866 C CA -0.369 58.359 59.018 -0.483 0.000 1.732 866 C CB -0.549 26.816 27.740 -0.624 0.000 2.076 866 C HN 0.403 nan 8.230 nan 0.000 0.548 867 I N 0.735 121.077 120.570 -0.380 0.000 2.233 867 I HA -0.152 4.018 4.170 0.001 0.000 0.243 867 I C 2.661 178.552 176.117 -0.377 0.000 1.093 867 I CA 1.385 62.456 61.300 -0.383 0.000 1.380 867 I CB -0.485 37.214 38.000 -0.502 0.000 1.067 867 I HN 0.397 nan 8.210 nan 0.000 0.413 868 H N -0.114 118.738 119.070 -0.364 0.000 2.294 868 H HA 0.007 4.563 4.556 0.001 0.000 0.306 868 H C 0.899 175.860 175.328 -0.611 0.000 1.065 868 H CA 1.387 57.059 56.048 -0.625 0.000 1.343 868 H CB -0.253 28.853 29.762 -1.093 0.000 1.396 868 H HN 0.356 nan 8.280 nan 0.000 0.506 869 Y N -0.247 120.059 120.300 0.010 0.000 2.696 869 Y HA 0.317 4.868 4.550 0.001 0.000 0.260 869 Y C 0.502 176.340 175.900 -0.103 0.000 1.165 869 Y CA -0.477 57.603 58.100 -0.032 0.000 1.189 869 Y CB 0.316 38.761 38.460 -0.025 0.000 1.180 869 Y HN -0.139 nan 8.280 nan 0.000 0.538 870 R N 1.402 121.843 120.500 -0.100 0.000 3.424 870 R HA -0.261 4.079 4.340 0.001 0.000 0.247 870 R C 0.093 176.227 176.300 -0.276 0.000 1.000 870 R CA 0.750 56.699 56.100 -0.252 0.000 0.672 870 R CB -0.962 29.364 30.300 0.042 0.000 1.042 870 R HN 0.379 nan 8.270 nan 0.000 0.470 871 K N 1.242 121.491 120.400 -0.253 0.000 2.273 871 K HA 0.150 4.471 4.320 0.001 0.000 0.287 871 K C -0.853 175.602 176.600 -0.241 0.000 1.089 871 K CA -0.144 56.062 56.287 -0.136 0.000 0.909 871 K CB 0.328 32.805 32.500 -0.039 0.000 1.123 871 K HN -0.032 nan 8.250 nan 0.000 0.473 872 F N 3.073 123.045 119.950 0.036 0.000 2.361 872 F HA 0.211 4.739 4.527 0.001 0.000 0.364 872 F C 0.754 176.557 175.800 0.006 0.000 1.120 872 F CA -0.231 57.789 58.000 0.034 0.000 1.102 872 F CB 1.833 40.854 39.000 0.036 0.000 1.183 872 F HN 0.399 nan 8.300 nan 0.000 0.476 873 T N 1.362 116.013 114.554 0.163 0.000 2.901 873 T HA 0.254 4.604 4.350 0.001 0.000 0.293 873 T C 1.143 175.915 174.700 0.120 0.000 1.084 873 T CA -0.535 61.608 62.100 0.073 0.000 1.008 873 T CB 0.926 69.842 68.868 0.080 0.000 1.170 873 T HN 0.572 nan 8.240 nan 0.000 0.509 874 H N 1.272 120.456 119.070 0.191 0.000 2.357 874 H HA -0.077 4.479 4.556 0.000 0.000 0.296 874 H C 1.923 177.421 175.328 0.283 0.000 1.108 874 H CA 1.758 57.952 56.048 0.243 0.000 1.273 874 H CB 0.181 30.065 29.762 0.204 0.000 1.367 874 H HN 0.497 nan 8.280 nan 0.000 0.498 875 Q N 0.351 120.338 119.800 0.310 0.000 2.369 875 Q HA -0.053 4.287 4.340 0.001 0.000 0.206 875 Q C 2.341 178.494 176.000 0.254 0.000 0.963 875 Q CA 1.039 56.979 55.803 0.227 0.000 0.894 875 Q CB -0.188 28.644 28.738 0.157 0.000 0.965 875 Q HN 0.575 nan 8.270 nan 0.000 0.475 876 S N -0.184 115.668 115.700 0.254 0.000 2.446 876 S HA -0.057 4.413 4.470 0.001 0.000 0.225 876 S C 1.327 176.154 174.600 0.379 0.000 1.016 876 S CA 0.562 58.916 58.200 0.256 0.000 0.943 876 S CB 0.116 63.401 63.200 0.143 0.000 0.786 876 S HN 0.081 nan 8.310 nan 0.000 0.508 877 D N 1.923 122.575 120.400 0.419 0.000 2.117 877 D HA -0.005 4.636 4.640 0.001 0.000 0.198 877 D C 2.142 178.782 176.300 0.566 0.000 0.982 877 D CA 0.871 55.173 54.000 0.504 0.000 0.828 877 D CB -0.589 40.525 40.800 0.524 0.000 0.967 877 D HN 0.258 nan 8.370 nan 0.000 0.464 878 V N 1.161 121.336 119.914 0.435 0.000 2.250 878 V HA -0.277 3.844 4.120 0.001 0.000 0.253 878 V C 2.239 178.516 176.094 0.304 0.000 1.065 878 V CA 1.817 64.185 62.300 0.114 0.000 1.039 878 V CB -0.579 31.185 31.823 -0.097 0.000 0.647 878 V HN 0.421 nan 8.190 nan 0.000 0.446 879 W N 0.748 122.181 121.300 0.223 0.000 2.318 879 W HA -0.260 4.400 4.660 -0.000 0.000 0.313 879 W C 2.700 179.498 176.519 0.464 0.000 1.221 879 W CA 2.420 59.972 57.345 0.345 0.000 1.266 879 W CB -0.694 28.962 29.460 0.328 0.000 1.150 879 W HN 0.327 nan 8.180 nan 0.000 0.496 880 S N -0.224 115.945 115.700 0.782 0.000 2.359 880 S HA -0.299 4.171 4.470 0.001 0.000 0.223 880 S C 1.525 176.481 174.600 0.593 0.000 1.039 880 S CA 1.911 60.526 58.200 0.692 0.000 1.042 880 S CB -1.221 62.308 63.200 0.550 0.000 0.915 880 S HN 0.431 nan 8.310 nan 0.000 0.439 881 Y N 2.197 122.741 120.300 0.406 0.000 2.040 881 Y HA -0.244 4.306 4.550 0.001 0.000 0.275 881 Y C 2.395 178.457 175.900 0.270 0.000 1.171 881 Y CA 1.729 60.026 58.100 0.329 0.000 1.123 881 Y CB -1.193 37.457 38.460 0.318 0.000 0.963 881 Y HN 0.239 nan 8.280 nan 0.000 0.493 882 G N -0.078 108.898 108.800 0.292 0.000 2.703 882 G HA2 -0.383 3.578 3.960 0.001 0.000 0.222 882 G HA3 -0.383 3.578 3.960 0.001 0.000 0.222 882 G C 1.699 176.807 174.900 0.347 0.000 1.183 882 G CA 2.435 47.544 45.100 0.016 0.000 0.775 882 G HN 0.428 nan 8.290 nan 0.000 0.615 883 V N 0.593 120.845 119.914 0.564 0.000 2.343 883 V HA -0.181 3.939 4.120 0.001 0.000 0.247 883 V C 3.126 179.476 176.094 0.427 0.000 1.051 883 V CA 2.402 64.955 62.300 0.422 0.000 1.036 883 V CB -1.036 30.861 31.823 0.123 0.000 0.654 883 V HN 0.446 nan 8.190 nan 0.000 0.451 884 T N 1.619 116.397 114.554 0.373 0.000 2.652 884 T HA -0.202 4.148 4.350 0.001 0.000 0.267 884 T C 1.842 176.613 174.700 0.118 0.000 1.039 884 T CA 2.317 64.579 62.100 0.269 0.000 1.153 884 T CB -0.412 68.537 68.868 0.135 0.000 0.863 884 T HN 0.669 nan 8.240 nan 0.000 0.428 885 I N -1.353 119.159 120.570 -0.097 0.000 2.208 885 I HA -0.129 4.041 4.170 0.001 0.000 0.245 885 I C 2.453 178.605 176.117 0.059 0.000 1.097 885 I CA 1.473 62.683 61.300 -0.151 0.000 1.363 885 I CB -0.806 36.961 38.000 -0.389 0.000 1.051 885 I HN 0.290 nan 8.210 nan 0.000 0.413 886 W N 2.553 123.867 121.300 0.024 0.000 2.318 886 W HA -0.240 4.421 4.660 0.001 0.000 0.313 886 W C 2.406 178.949 176.519 0.041 0.000 1.221 886 W CA 2.266 59.664 57.345 0.089 0.000 1.266 886 W CB -0.155 29.424 29.460 0.199 0.000 1.150 886 W HN 0.143 nan 8.180 nan 0.000 0.496 887 E N -0.062 120.399 120.200 0.435 0.000 2.171 887 E HA -0.268 4.082 4.350 0.001 0.000 0.197 887 E C 2.086 178.687 176.600 0.003 0.000 0.997 887 E CA 1.786 58.352 56.400 0.276 0.000 0.810 887 E CB -0.524 29.410 29.700 0.390 0.000 0.738 887 E HN 0.441 nan 8.360 nan 0.000 0.467 888 L N -0.197 121.007 121.223 -0.033 0.000 2.049 888 L HA -0.134 4.207 4.340 0.001 0.000 0.203 888 L C 2.492 179.188 176.870 -0.291 0.000 1.074 888 L CA 0.495 55.278 54.840 -0.095 0.000 0.749 888 L CB -0.465 41.580 42.059 -0.024 0.000 0.907 888 L HN 0.162 nan 8.230 nan 0.000 0.439 889 M N 0.384 119.797 119.600 -0.311 0.000 2.106 889 M HA -0.164 4.316 4.480 0.001 0.000 0.259 889 M C 2.494 178.519 176.300 -0.457 0.000 1.068 889 M CA 2.397 57.460 55.300 -0.394 0.000 1.100 889 M CB -1.854 30.572 32.600 -0.290 0.000 1.351 889 M HN 0.462 nan 8.290 nan 0.000 0.404 890 T N -3.406 110.863 114.554 -0.475 0.000 3.035 890 T HA -0.033 4.317 4.350 0.001 0.000 0.268 890 T C 0.785 175.555 174.700 0.115 0.000 1.109 890 T CA 0.450 62.370 62.100 -0.300 0.000 1.119 890 T CB -0.479 68.004 68.868 -0.641 0.000 0.900 890 T HN 0.384 nan 8.240 nan 0.000 0.503 891 F N 0.353 120.255 119.950 -0.081 0.000 2.536 891 F HA -0.049 4.478 4.527 0.001 0.000 0.299 891 F C 1.267 177.120 175.800 0.088 0.000 0.654 891 F CA 0.585 58.610 58.000 0.042 0.000 1.632 891 F CB -1.723 37.314 39.000 0.062 0.000 2.021 891 F HN 0.605 nan 8.300 nan 0.000 0.311 892 G N -0.440 108.442 108.800 0.136 0.000 2.155 892 G HA2 0.255 4.215 3.960 0.001 0.000 0.130 892 G HA3 0.255 4.215 3.960 0.001 0.000 0.130 892 G C 0.466 175.412 174.900 0.076 0.000 1.027 892 G CA -0.076 45.090 45.100 0.111 0.000 0.705 892 G HN 1.142 nan 8.290 nan 0.000 0.496 893 G N 0.004 108.830 108.800 0.044 0.000 2.630 893 G HA2 0.420 4.380 3.960 0.001 0.000 0.236 893 G HA3 0.420 4.380 3.960 0.001 0.000 0.236 893 G C 0.049 175.120 174.900 0.285 0.000 1.248 893 G CA -0.060 45.091 45.100 0.084 0.000 0.844 893 G HN 0.391 nan 8.290 nan 0.000 0.588 894 K N 2.545 123.093 120.400 0.247 0.000 2.253 894 K HA 0.278 4.599 4.320 0.001 0.000 0.277 894 K C -2.282 174.385 176.600 0.112 0.000 1.053 894 K CA -1.351 55.058 56.287 0.202 0.000 0.892 894 K CB 1.534 34.109 32.500 0.125 0.000 1.102 894 K HN 0.234 nan 8.250 nan 0.000 0.469 895 P HA -0.091 nan 4.420 nan 0.000 0.265 895 P C -1.089 175.971 177.300 -0.399 0.000 1.193 895 P CA 0.154 62.842 63.100 -0.686 0.000 0.765 895 P CB 0.112 31.239 31.700 -0.953 0.000 0.823 896 Y N -0.695 119.376 120.300 -0.382 0.000 3.037 896 Y HA -0.269 4.281 4.550 0.000 0.000 0.204 896 Y C 0.790 176.617 175.900 -0.122 0.000 1.275 896 Y CA 0.154 58.111 58.100 -0.238 0.000 1.066 896 Y CB -2.236 36.069 38.460 -0.259 0.000 1.305 896 Y HN 0.368 nan 8.280 nan 0.000 0.499 897 D N 0.696 121.103 120.400 0.011 0.000 2.399 897 D HA 0.360 5.000 4.640 0.001 0.000 0.241 897 D C 1.261 177.587 176.300 0.042 0.000 1.133 897 D CA 1.454 55.480 54.000 0.042 0.000 0.890 897 D CB 1.029 41.864 40.800 0.057 0.000 1.201 897 D HN 0.619 nan 8.370 nan 0.000 0.432 898 G N 2.369 111.192 108.800 0.039 0.000 2.233 898 G HA2 -0.263 3.698 3.960 0.001 0.000 0.270 898 G HA3 -0.263 3.698 3.960 0.001 0.000 0.270 898 G C 0.261 175.177 174.900 0.026 0.000 1.011 898 G CA 0.539 45.658 45.100 0.031 0.000 0.762 898 G HN 0.485 nan 8.290 nan 0.000 0.511 899 I N 1.331 121.919 120.570 0.029 0.000 2.436 899 I HA 0.392 4.562 4.170 0.001 0.000 0.289 899 I C -1.702 174.412 176.117 -0.004 0.000 1.010 899 I CA -2.612 58.697 61.300 0.014 0.000 1.098 899 I CB 2.147 40.162 38.000 0.024 0.000 1.266 899 I HN -0.128 nan 8.210 nan 0.000 0.434 900 P HA 0.110 nan 4.420 nan 0.000 0.271 900 P C 0.544 177.811 177.300 -0.056 0.000 1.233 900 P CA -0.183 62.901 63.100 -0.026 0.000 0.789 900 P CB 0.596 32.282 31.700 -0.023 0.000 0.951 901 T N 0.670 115.194 114.554 -0.050 0.000 2.614 901 T HA -0.129 4.222 4.350 0.001 0.000 0.263 901 T C 1.668 176.310 174.700 -0.097 0.000 1.055 901 T CA 1.315 63.372 62.100 -0.071 0.000 1.162 901 T CB -0.429 68.415 68.868 -0.039 0.000 0.863 901 T HN 0.424 nan 8.240 nan 0.000 0.414 902 R N 0.971 121.429 120.500 -0.071 0.000 2.357 902 R HA 0.018 4.358 4.340 0.001 0.000 0.202 902 R C 1.903 178.156 176.300 -0.079 0.000 1.047 902 R CA 0.650 56.707 56.100 -0.071 0.000 1.034 902 R CB -0.022 30.249 30.300 -0.048 0.000 0.875 902 R HN 0.557 nan 8.270 nan 0.000 0.473 903 E N -0.194 119.951 120.200 -0.092 0.000 2.389 903 E HA 0.022 4.372 4.350 0.001 0.000 0.199 903 E C 1.577 178.097 176.600 -0.133 0.000 0.978 903 E CA -0.183 56.164 56.400 -0.089 0.000 0.912 903 E CB 0.374 30.034 29.700 -0.067 0.000 0.907 903 E HN 0.126 nan 8.360 nan 0.000 0.494 904 I N 1.826 122.276 120.570 -0.201 0.000 2.091 904 I HA -0.253 3.918 4.170 0.001 0.000 0.240 904 I C -0.646 175.318 176.117 -0.256 0.000 1.046 904 I CA 1.895 63.001 61.300 -0.323 0.000 1.306 904 I CB -2.345 35.401 38.000 -0.423 0.000 1.018 904 I HN 0.057 nan 8.210 nan 0.000 0.404 905 P HA -0.126 nan 4.420 nan 0.000 0.215 905 P C 1.128 178.376 177.300 -0.086 0.000 1.157 905 P CA 1.632 64.620 63.100 -0.187 0.000 0.868 905 P CB -0.051 31.534 31.700 -0.191 0.000 0.788 906 D N -1.048 119.318 120.400 -0.056 0.000 2.178 906 D HA -0.109 4.531 4.640 0.001 0.000 0.202 906 D C 1.917 178.204 176.300 -0.023 0.000 0.974 906 D CA 0.629 54.616 54.000 -0.021 0.000 0.841 906 D CB -0.917 39.872 40.800 -0.019 0.000 0.953 906 D HN 0.095 nan 8.370 nan 0.000 0.478 907 L N 0.049 121.242 121.223 -0.051 0.000 2.017 907 L HA -0.157 4.183 4.340 0.001 0.000 0.208 907 L C 2.013 178.875 176.870 -0.013 0.000 1.073 907 L CA 1.169 55.986 54.840 -0.038 0.000 0.745 907 L CB -0.139 41.876 42.059 -0.073 0.000 0.894 907 L HN 0.035 nan 8.230 nan 0.000 0.432 908 L N -0.275 120.929 121.223 -0.032 0.000 1.994 908 L HA -0.248 4.092 4.340 0.001 0.000 0.208 908 L C 2.607 179.515 176.870 0.064 0.000 1.071 908 L CA 1.700 56.558 54.840 0.030 0.000 0.745 908 L CB -0.772 41.295 42.059 0.014 0.000 0.892 908 L HN 0.300 nan 8.230 nan 0.000 0.431 909 E N 0.099 120.325 120.200 0.043 0.000 2.233 909 E HA -0.278 4.072 4.350 0.001 0.000 0.199 909 E C 2.132 178.764 176.600 0.053 0.000 1.004 909 E CA 1.188 57.623 56.400 0.058 0.000 0.819 909 E CB -0.074 29.657 29.700 0.052 0.000 0.738 909 E HN 0.412 nan 8.360 nan 0.000 0.478 910 K N -0.938 119.486 120.400 0.041 0.000 2.211 910 K HA -0.082 4.238 4.320 0.001 0.000 0.203 910 K C 1.253 177.882 176.600 0.048 0.000 1.050 910 K CA 0.832 57.142 56.287 0.037 0.000 0.945 910 K CB 0.235 32.751 32.500 0.027 0.000 0.732 910 K HN 0.293 nan 8.250 nan 0.000 0.451 911 G N 1.723 110.560 108.800 0.062 0.000 2.138 911 G HA2 -0.191 3.770 3.960 0.001 0.000 0.193 911 G HA3 -0.191 3.770 3.960 0.001 0.000 0.193 911 G C -0.640 174.302 174.900 0.070 0.000 0.998 911 G CA -0.357 44.786 45.100 0.072 0.000 0.668 911 G HN 0.319 nan 8.290 nan 0.000 0.516 912 E N 0.312 120.549 120.200 0.062 0.000 2.167 912 E HA 0.650 5.000 4.350 0.001 0.000 0.284 912 E C 0.581 177.213 176.600 0.054 0.000 1.016 912 E CA -0.346 56.089 56.400 0.058 0.000 0.817 912 E CB 1.132 30.860 29.700 0.047 0.000 1.080 912 E HN 0.345 nan 8.360 nan 0.000 0.397 913 R N 1.656 122.179 120.500 0.038 0.000 3.006 913 R HA 0.477 4.818 4.340 0.001 0.000 0.235 913 R C -0.580 175.624 176.300 -0.161 0.000 1.362 913 R CA -0.836 55.221 56.100 -0.071 0.000 1.067 913 R CB 0.837 31.133 30.300 -0.008 0.000 1.396 913 R HN 0.370 nan 8.270 nan 0.000 0.504 914 L N 3.413 124.317 121.223 -0.531 0.000 2.514 914 L HA 0.160 4.500 4.340 0.001 0.000 0.280 914 L C -1.702 175.204 176.870 0.061 0.000 1.223 914 L CA -0.955 53.532 54.840 -0.588 0.000 0.864 914 L CB 0.028 41.253 42.059 -1.389 0.000 1.118 914 L HN 0.415 nan 8.230 nan 0.000 0.494 915 P HA 0.017 nan 4.420 nan 0.000 0.276 915 P C -1.139 176.278 177.300 0.195 0.000 1.252 915 P CA -0.709 62.530 63.100 0.232 0.000 0.802 915 P CB 0.616 32.404 31.700 0.146 0.000 1.035 916 Q N 1.243 120.877 119.800 -0.277 0.000 2.274 916 Q HA 0.143 4.483 4.340 0.001 0.000 0.280 916 Q C -1.985 173.845 176.000 -0.283 0.000 1.047 916 Q CA -1.359 53.988 55.803 -0.759 0.000 0.907 916 Q CB -0.148 28.095 28.738 -0.825 0.000 1.171 916 Q HN 0.259 nan 8.270 nan 0.000 0.381 917 P HA 0.125 nan 4.420 nan 0.000 0.281 917 P C -2.218 174.997 177.300 -0.142 0.000 1.252 917 P CA -1.269 61.701 63.100 -0.217 0.000 0.778 917 P CB 0.803 32.328 31.700 -0.292 0.000 0.895 918 P HA -0.231 nan 4.420 nan 0.000 0.226 918 P C 1.046 178.337 177.300 -0.015 0.000 1.154 918 P CA 1.724 64.803 63.100 -0.036 0.000 0.918 918 P CB -0.427 31.273 31.700 0.000 0.000 0.790 919 I N -5.577 114.993 120.570 -0.000 0.000 3.806 919 I HA 0.204 4.375 4.170 0.001 0.000 0.321 919 I C -0.234 175.885 176.117 0.004 0.000 1.315 919 I CA -0.217 61.096 61.300 0.021 0.000 1.148 919 I CB -0.694 37.346 38.000 0.067 0.000 1.028 919 I HN -0.221 nan 8.210 nan 0.000 0.415 920 C N 2.314 121.606 119.300 -0.014 0.000 2.303 920 C HA 0.520 4.980 4.460 0.001 0.000 0.326 920 C C 1.135 176.146 174.990 0.036 0.000 1.285 920 C CA -0.376 58.653 59.018 0.018 0.000 1.675 920 C CB 0.766 28.508 27.740 0.003 0.000 2.289 920 C HN 0.619 nan 8.230 nan 0.000 0.512 921 T N 0.966 115.569 114.554 0.082 0.000 2.913 921 T HA 0.181 4.531 4.350 0.001 0.000 0.297 921 T C 1.259 176.038 174.700 0.132 0.000 1.029 921 T CA -0.475 61.676 62.100 0.085 0.000 1.104 921 T CB 0.560 69.482 68.868 0.090 0.000 0.964 921 T HN 0.484 nan 8.240 nan 0.000 0.532 922 I N 1.491 122.132 120.570 0.118 0.000 2.236 922 I HA -0.248 3.922 4.170 0.001 0.000 0.249 922 I C 1.792 178.018 176.117 0.182 0.000 1.102 922 I CA 1.539 62.942 61.300 0.172 0.000 1.365 922 I CB -0.747 37.329 38.000 0.126 0.000 1.051 922 I HN 0.752 nan 8.210 nan 0.000 0.420 923 D N 0.346 120.839 120.400 0.155 0.000 2.156 923 D HA -0.220 4.420 4.640 0.001 0.000 0.190 923 D C 2.209 178.590 176.300 0.135 0.000 0.998 923 D CA 2.976 57.068 54.000 0.154 0.000 0.842 923 D CB -0.651 40.305 40.800 0.261 0.000 0.974 923 D HN 0.465 nan 8.370 nan 0.000 0.447 924 V N -0.817 119.213 119.914 0.193 0.000 2.720 924 V HA -0.217 3.904 4.120 0.001 0.000 0.256 924 V C 2.252 178.471 176.094 0.208 0.000 1.082 924 V CA 1.222 63.638 62.300 0.192 0.000 1.101 924 V CB -1.101 30.881 31.823 0.265 0.000 0.693 924 V HN 0.095 nan 8.190 nan 0.000 0.479 925 Y N 0.701 121.043 120.300 0.070 0.000 2.263 925 Y HA 0.018 4.569 4.550 0.001 0.000 0.292 925 Y C 2.491 178.391 175.900 0.000 0.000 1.130 925 Y CA 1.565 59.701 58.100 0.059 0.000 1.179 925 Y CB -0.180 38.329 38.460 0.082 0.000 0.998 925 Y HN 0.134 nan 8.280 nan 0.000 0.532 926 M N -1.395 118.179 119.600 -0.043 0.000 2.296 926 M HA -0.173 4.307 4.480 0.001 0.000 0.265 926 M C 1.955 178.129 176.300 -0.210 0.000 1.064 926 M CA 0.911 56.117 55.300 -0.157 0.000 1.109 926 M CB -0.564 31.999 32.600 -0.063 0.000 1.396 926 M HN 0.155 nan 8.290 nan 0.000 0.430 927 V N 0.909 120.721 119.914 -0.170 0.000 2.237 927 V HA -0.320 3.801 4.120 0.001 0.000 0.245 927 V C 2.438 178.344 176.094 -0.312 0.000 1.046 927 V CA 1.856 64.025 62.300 -0.218 0.000 1.007 927 V CB -0.602 31.105 31.823 -0.194 0.000 0.638 927 V HN 0.459 nan 8.190 nan 0.000 0.445 928 M N -0.525 118.878 119.600 -0.328 0.000 2.110 928 M HA -0.233 4.247 4.480 0.001 0.000 0.257 928 M C 2.253 177.877 176.300 -1.127 0.000 1.071 928 M CA 2.033 56.911 55.300 -0.704 0.000 1.096 928 M CB -0.850 31.448 32.600 -0.503 0.000 1.300 928 M HN 0.250 nan 8.290 nan 0.000 0.411 929 V N 0.660 120.102 119.914 -0.786 0.000 2.278 929 V HA -0.335 3.786 4.120 0.001 0.000 0.251 929 V C 2.246 178.072 176.094 -0.446 0.000 1.062 929 V CA 2.059 64.038 62.300 -0.534 0.000 1.038 929 V CB -0.788 30.793 31.823 -0.402 0.000 0.646 929 V HN 0.470 nan 8.190 nan 0.000 0.447 930 K N -1.122 119.040 120.400 -0.396 0.000 2.209 930 K HA -0.174 4.146 4.320 0.001 0.000 0.204 930 K C 2.060 178.465 176.600 -0.324 0.000 1.048 930 K CA 1.597 57.715 56.287 -0.281 0.000 0.940 930 K CB -0.409 31.954 32.500 -0.229 0.000 0.729 930 K HN 0.503 nan 8.250 nan 0.000 0.451 931 C N -0.241 118.725 119.300 -0.557 0.000 2.448 931 C HA -0.031 4.429 4.460 0.001 0.000 0.280 931 C C 1.060 175.676 174.990 -0.623 0.000 1.398 931 C CA -0.160 58.515 59.018 -0.572 0.000 1.774 931 C CB -0.616 26.697 27.740 -0.713 0.000 1.888 931 C HN 0.550 nan 8.230 nan 0.000 0.519 932 W N -0.121 120.827 121.300 -0.587 0.000 2.817 932 W HA 0.415 5.075 4.660 0.000 0.000 0.433 932 W C 0.050 176.402 176.519 -0.277 0.000 0.838 932 W CA -1.051 55.624 57.345 -1.118 0.000 2.356 932 W CB -0.990 27.695 29.460 -1.291 0.000 1.216 932 W HN 0.157 nan 8.180 nan 0.000 0.793 933 M N 1.169 120.832 119.600 0.105 0.000 2.188 933 M HA -0.011 4.469 4.480 0.001 0.000 0.354 933 M C 1.674 178.177 176.300 0.338 0.000 1.342 933 M CA -0.234 55.174 55.300 0.179 0.000 1.117 933 M CB 0.914 33.560 32.600 0.077 0.000 1.670 933 M HN 0.028 nan 8.290 nan 0.000 0.466 934 I N 2.883 123.625 120.570 0.287 0.000 2.145 934 I HA -0.246 3.925 4.170 0.001 0.000 0.244 934 I C 0.729 176.954 176.117 0.180 0.000 1.075 934 I CA 1.757 63.206 61.300 0.248 0.000 1.332 934 I CB -0.254 37.846 38.000 0.167 0.000 1.033 934 I HN 0.689 nan 8.210 nan 0.000 0.410 935 D N -0.308 120.173 120.400 0.135 0.000 2.348 935 D HA 0.359 4.999 4.640 0.001 0.000 0.253 935 D C 1.156 177.523 176.300 0.111 0.000 1.161 935 D CA 0.725 54.783 54.000 0.097 0.000 0.876 935 D CB 1.352 42.191 40.800 0.064 0.000 1.160 935 D HN 0.348 nan 8.370 nan 0.000 0.459 936 A N 4.231 127.111 122.820 0.100 0.000 1.845 936 A HA -0.200 4.121 4.320 0.001 0.000 0.215 936 A C 1.703 179.335 177.584 0.080 0.000 1.195 936 A CA 1.558 53.660 52.037 0.108 0.000 0.616 936 A CB -0.472 18.579 19.000 0.086 0.000 0.832 936 A HN 0.704 nan 8.150 nan 0.000 0.443 937 D N 0.151 120.584 120.400 0.055 0.000 2.182 937 D HA -0.089 4.552 4.640 0.001 0.000 0.201 937 D C 2.079 178.392 176.300 0.022 0.000 0.986 937 D CA 1.478 55.499 54.000 0.036 0.000 0.847 937 D CB -0.515 40.301 40.800 0.027 0.000 0.942 937 D HN 0.375 nan 8.370 nan 0.000 0.467 938 S N 0.195 115.910 115.700 0.026 0.000 2.423 938 S HA -0.042 4.428 4.470 0.001 0.000 0.231 938 S C 0.931 175.525 174.600 -0.010 0.000 1.014 938 S CA 0.341 58.546 58.200 0.010 0.000 0.965 938 S CB 0.132 63.344 63.200 0.020 0.000 0.785 938 S HN 0.269 nan 8.310 nan 0.000 0.495 939 R N 1.665 122.167 120.500 0.003 0.000 2.738 939 R HA 0.237 4.578 4.340 0.001 0.000 0.268 939 R C -2.665 173.587 176.300 -0.081 0.000 1.062 939 R CA -1.466 54.612 56.100 -0.037 0.000 1.158 939 R CB -0.428 29.879 30.300 0.012 0.000 1.046 939 R HN 0.089 nan 8.270 nan 0.000 0.493 940 P HA 0.014 nan 4.420 nan 0.000 0.270 940 P C -0.822 176.351 177.300 -0.213 0.000 1.223 940 P CA 0.022 63.014 63.100 -0.181 0.000 0.785 940 P CB 0.572 32.129 31.700 -0.237 0.000 0.923 941 K N 1.310 121.607 120.400 -0.172 0.000 2.098 941 K HA 0.247 4.568 4.320 0.001 0.000 0.261 941 K C 0.981 177.472 176.600 -0.183 0.000 0.987 941 K CA -0.461 55.742 56.287 -0.141 0.000 0.916 941 K CB 0.355 32.828 32.500 -0.046 0.000 1.039 941 K HN 0.352 nan 8.250 nan 0.000 0.455 942 F N 1.812 121.700 119.950 -0.102 0.000 2.250 942 F HA -0.204 4.323 4.527 0.001 0.000 0.301 942 F C 2.005 177.739 175.800 -0.109 0.000 1.077 942 F CA 1.504 59.420 58.000 -0.140 0.000 1.348 942 F CB -0.143 38.780 39.000 -0.128 0.000 1.040 942 F HN 0.549 nan 8.300 nan 0.000 0.509 943 K N 0.366 120.810 120.400 0.073 0.000 2.020 943 K HA -0.240 4.080 4.320 0.001 0.000 0.212 943 K C 1.875 178.465 176.600 -0.018 0.000 1.050 943 K CA 2.110 58.414 56.287 0.029 0.000 0.929 943 K CB -0.454 32.051 32.500 0.008 0.000 0.714 943 K HN 0.330 nan 8.250 nan 0.000 0.443 944 E N 0.986 121.147 120.200 -0.066 0.000 2.031 944 E HA -0.177 4.173 4.350 0.001 0.000 0.193 944 E C 2.160 178.670 176.600 -0.150 0.000 0.994 944 E CA 1.193 57.528 56.400 -0.108 0.000 0.800 944 E CB -0.239 29.383 29.700 -0.131 0.000 0.752 944 E HN 0.195 nan 8.360 nan 0.000 0.447 945 L N 0.874 121.983 121.223 -0.188 0.000 2.079 945 L HA -0.241 4.099 4.340 0.001 0.000 0.210 945 L C 2.564 179.393 176.870 -0.068 0.000 1.081 945 L CA 1.060 55.763 54.840 -0.228 0.000 0.752 945 L CB -0.630 41.242 42.059 -0.310 0.000 0.896 945 L HN 0.153 nan 8.230 nan 0.000 0.433 946 A N 0.361 123.192 122.820 0.017 0.000 1.829 946 A HA -0.249 4.072 4.320 0.001 0.000 0.216 946 A C 2.593 180.198 177.584 0.035 0.000 1.207 946 A CA 2.125 54.217 52.037 0.092 0.000 0.622 946 A CB -1.210 17.844 19.000 0.090 0.000 0.846 946 A HN 0.375 nan 8.150 nan 0.000 0.447 947 A N -0.675 122.138 122.820 -0.012 0.000 1.929 947 A HA -0.330 3.990 4.320 0.001 0.000 0.221 947 A C 1.983 179.518 177.584 -0.081 0.000 1.211 947 A CA 2.818 54.833 52.037 -0.037 0.000 0.657 947 A CB -0.714 18.257 19.000 -0.049 0.000 0.827 947 A HN 0.648 nan 8.150 nan 0.000 0.462 948 E N -0.801 119.300 120.200 -0.166 0.000 2.015 948 E HA -0.094 4.256 4.350 0.001 0.000 0.191 948 E C 1.672 178.113 176.600 -0.266 0.000 0.991 948 E CA 1.542 57.773 56.400 -0.282 0.000 0.802 948 E CB -0.539 28.894 29.700 -0.444 0.000 0.759 948 E HN 0.632 nan 8.360 nan 0.000 0.447 949 F N 0.042 119.940 119.950 -0.086 0.000 2.202 949 F HA -0.167 4.360 4.527 0.001 0.000 0.301 949 F C 2.669 178.416 175.800 -0.088 0.000 1.082 949 F CA 0.980 58.929 58.000 -0.086 0.000 1.313 949 F CB -0.201 38.798 39.000 -0.001 0.000 1.024 949 F HN 0.028 nan 8.300 nan 0.000 0.495 950 S N -0.495 115.263 115.700 0.096 0.000 2.423 950 S HA -0.151 4.319 4.470 0.001 0.000 0.231 950 S C 2.111 176.710 174.600 -0.002 0.000 1.014 950 S CA 0.707 58.933 58.200 0.044 0.000 0.965 950 S CB -0.216 63.008 63.200 0.041 0.000 0.785 950 S HN 0.277 nan 8.310 nan 0.000 0.495 951 R N 0.348 120.821 120.500 -0.046 0.000 2.092 951 R HA 0.085 4.425 4.340 0.001 0.000 0.231 951 R C 2.105 178.353 176.300 -0.086 0.000 1.119 951 R CA 1.210 57.271 56.100 -0.064 0.000 0.970 951 R CB -0.173 30.067 30.300 -0.100 0.000 0.864 951 R HN 0.403 nan 8.270 nan 0.000 0.440 952 M N -0.515 118.975 119.600 -0.183 0.000 2.394 952 M HA 0.011 4.492 4.480 0.001 0.000 0.264 952 M C 1.877 178.159 176.300 -0.030 0.000 1.073 952 M CA 1.083 56.204 55.300 -0.298 0.000 1.111 952 M CB 0.255 32.540 32.600 -0.526 0.000 1.401 952 M HN 0.166 nan 8.290 nan 0.000 0.448 953 A N -0.006 122.811 122.820 -0.005 0.000 2.259 953 A HA 0.032 4.352 4.320 0.001 0.000 0.208 953 A C 1.931 179.526 177.584 0.019 0.000 1.201 953 A CA 0.498 52.539 52.037 0.008 0.000 0.824 953 A CB -0.466 18.530 19.000 -0.005 0.000 0.838 953 A HN 0.414 nan 8.150 nan 0.000 0.485 954 R N -0.768 119.754 120.500 0.036 0.000 2.140 954 R HA 0.044 4.384 4.340 0.001 0.000 0.213 954 R C -0.338 175.999 176.300 0.063 0.000 1.059 954 R CA 0.831 56.956 56.100 0.042 0.000 1.000 954 R CB 0.283 30.609 30.300 0.043 0.000 0.910 954 R HN 0.293 nan 8.270 nan 0.000 0.455 955 D N -0.201 120.267 120.400 0.114 0.000 2.405 955 D HA 0.140 4.780 4.640 0.001 0.000 0.264 955 D C -2.013 174.394 176.300 0.178 0.000 1.240 955 D CA -2.149 51.926 54.000 0.125 0.000 0.893 955 D CB 1.533 42.414 40.800 0.134 0.000 1.198 955 D HN -0.133 nan 8.370 nan 0.000 0.514 956 P HA -0.123 nan 4.420 nan 0.000 0.214 956 P C 1.073 178.440 177.300 0.111 0.000 1.162 956 P CA 1.027 64.188 63.100 0.100 0.000 0.871 956 P CB 0.187 31.900 31.700 0.021 0.000 0.783 957 Q N -1.149 118.684 119.800 0.055 0.000 2.515 957 Q HA -0.002 4.338 4.340 0.001 0.000 0.212 957 Q C 2.085 178.084 176.000 -0.000 0.000 0.970 957 Q CA 0.206 56.026 55.803 0.029 0.000 0.941 957 Q CB -0.450 28.293 28.738 0.008 0.000 0.998 957 Q HN 0.085 nan 8.270 nan 0.000 0.518 958 R N 0.076 120.569 120.500 -0.012 0.000 2.235 958 R HA -0.050 4.291 4.340 0.001 0.000 0.213 958 R C 0.215 176.271 176.300 -0.405 0.000 1.059 958 R CA 1.011 56.976 56.100 -0.226 0.000 0.997 958 R CB 0.207 30.321 30.300 -0.311 0.000 0.884 958 R HN 0.441 nan 8.270 nan 0.000 0.462 959 Y N -1.748 118.562 120.300 0.017 0.000 2.425 959 Y HA 0.322 4.873 4.550 0.000 0.000 0.261 959 Y C 0.189 176.106 175.900 0.028 0.000 1.084 959 Y CA -0.211 57.908 58.100 0.031 0.000 1.248 959 Y CB 0.994 39.484 38.460 0.051 0.000 1.270 959 Y HN -0.233 nan 8.280 nan 0.000 0.524 960 L N 0.835 122.143 121.223 0.141 0.000 2.410 960 L HA 0.631 4.971 4.340 0.001 0.000 0.270 960 L C -1.223 175.671 176.870 0.041 0.000 0.983 960 L CA -0.996 53.888 54.840 0.073 0.000 0.822 960 L CB 2.589 44.674 42.059 0.043 0.000 1.285 960 L HN -0.367 nan 8.230 nan 0.000 0.409 961 V N 4.542 124.475 119.914 0.032 0.000 2.357 961 V HA 0.494 4.615 4.120 0.001 0.000 0.284 961 V C -0.144 175.974 176.094 0.039 0.000 1.018 961 V CA -0.272 62.042 62.300 0.024 0.000 0.841 961 V CB 1.650 33.479 31.823 0.011 0.000 0.991 961 V HN 0.492 nan 8.190 nan 0.000 0.437 962 I N 4.293 124.889 120.570 0.043 0.000 2.418 962 I HA 0.505 4.676 4.170 0.001 0.000 0.287 962 I C 0.046 176.184 176.117 0.034 0.000 1.008 962 I CA -0.553 60.785 61.300 0.064 0.000 1.104 962 I CB 1.784 39.848 38.000 0.106 0.000 1.264 962 I HN 0.475 nan 8.210 nan 0.000 0.438 963 Q N 3.025 122.838 119.800 0.022 0.000 2.214 963 Q HA 0.760 5.100 4.340 0.001 0.000 0.168 963 Q C 0.416 176.412 176.000 -0.007 0.000 1.047 963 Q CA 0.637 56.441 55.803 0.003 0.000 1.102 963 Q CB 0.748 29.483 28.738 -0.005 0.000 1.458 963 Q HN 0.904 nan 8.270 nan 0.000 0.561 964 G N 0.619 109.410 108.800 -0.016 0.000 2.819 964 G HA2 -0.083 3.877 3.960 0.001 0.000 0.682 964 G HA3 -0.083 3.877 3.960 0.001 0.000 0.682 964 G C -0.501 174.392 174.900 -0.012 0.000 1.481 964 G CA 0.604 45.691 45.100 -0.020 0.000 0.904 964 G HN 1.399 nan 8.290 nan 0.000 0.563 965 D N -1.407 118.986 120.400 -0.013 0.000 3.124 965 D HA -0.084 4.556 4.640 0.001 0.000 0.212 965 D C 0.635 176.930 176.300 -0.009 0.000 1.092 965 D CA 1.831 55.825 54.000 -0.009 0.000 0.939 965 D CB -1.685 39.112 40.800 -0.005 0.000 1.088 965 D HN 1.658 nan 8.370 nan 0.000 0.432 966 D N -1.864 118.529 120.400 -0.011 0.000 2.880 966 D HA -0.260 4.380 4.640 0.001 0.000 0.198 966 D C 0.448 176.743 176.300 -0.009 0.000 1.059 966 D CA 1.659 55.653 54.000 -0.010 0.000 1.019 966 D CB -0.755 40.039 40.800 -0.009 0.000 1.112 966 D HN 0.787 nan 8.370 nan 0.000 0.424 967 R N -0.349 120.146 120.500 -0.008 0.000 2.787 967 R HA 0.637 4.978 4.340 0.001 0.000 0.271 967 R C -0.221 176.075 176.300 -0.007 0.000 0.993 967 R CA -0.605 55.491 56.100 -0.007 0.000 0.993 967 R CB 1.202 31.498 30.300 -0.006 0.000 1.155 967 R HN -0.037 nan 8.270 nan 0.000 0.486 968 M N 3.357 122.953 119.600 -0.007 0.000 2.060 968 M HA 0.271 4.751 4.480 0.001 0.000 0.342 968 M C -0.906 175.390 176.300 -0.007 0.000 1.031 968 M CA -0.427 54.869 55.300 -0.007 0.000 0.981 968 M CB 0.829 33.425 32.600 -0.007 0.000 1.376 968 M HN 0.312 nan 8.290 nan 0.000 0.397 969 K N 4.058 124.454 120.400 -0.006 0.000 2.484 969 K HA 0.255 4.575 4.320 0.001 0.000 0.280 969 K C -0.984 175.610 176.600 -0.010 0.000 1.013 969 K CA 0.455 56.737 56.287 -0.008 0.000 1.029 969 K CB 0.491 32.987 32.500 -0.006 0.000 0.902 969 K HN 0.630 nan 8.250 nan 0.000 0.481 970 L N 4.643 125.858 121.223 -0.014 0.000 2.346 970 L HA 0.532 4.872 4.340 0.001 0.000 0.274 970 L C -1.858 174.998 176.870 -0.023 0.000 1.007 970 L CA -2.111 52.719 54.840 -0.016 0.000 0.818 970 L CB 1.419 43.469 42.059 -0.014 0.000 1.284 970 L HN 0.624 nan 8.230 nan 0.000 0.424 971 P HA 0.630 nan 4.420 nan 0.000 0.289 971 P C -0.716 176.564 177.300 -0.034 0.000 1.300 971 P CA -0.523 62.555 63.100 -0.036 0.000 0.828 971 P CB 1.715 33.394 31.700 -0.034 0.000 1.235 972 S N -0.879 114.796 115.700 -0.043 0.000 4.225 972 S HA 0.599 5.070 4.470 0.001 0.000 0.215 972 S C -1.916 172.666 174.600 -0.030 0.000 1.051 972 S CA -0.318 57.861 58.200 -0.035 0.000 1.729 972 S CB -1.118 62.059 63.200 -0.039 0.000 0.892 972 S HN 0.663 nan 8.310 nan 0.000 0.720 973 P HA 0.000 nan 4.420 nan 0.000 0.216 973 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 973 P CB 0.000 31.683 31.700 -0.028 0.000 0.726