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 1uyn_1_X DATA FIRST_RESID 786 DATA SEQUENCE AATVYADSTA AHADMQGRRL KAVSDGLDHN GTGLRVIAQT QQDGGTWEQG DATA SEQUENCE GVEGKMRGST QTVGIAAKTG ENTTAAATLG MGRSTWSENS ANAKTDSISL DATA SEQUENCE FAGIRHDAGD IGYLKGLFSY GRYKNSISRS TGADEHAEGS VNGTLMQLGA DATA SEQUENCE LGGVNVPXXX TGDLTVEGGL RYDLLKQDAF AEKGSALGWS GNSLTEGTLV DATA SEQUENCE GLAGLKLSQP LSDKAVLFAT AGVERDLNGR DYTVTGXXXX XXXXXXXXXX DATA SEQUENCE XXXPHTRLVA GLGADVEFGN GWNGLARYSY AGSKQYGNHS GRVGVGYRF 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 786 A HA 0.000 nan 4.320 nan 0.000 0.244 786 A C 0.000 177.437 177.584 -0.244 0.000 1.274 786 A CA 0.000 51.941 52.037 -0.161 0.000 0.836 786 A CB 0.000 18.952 19.000 -0.079 0.000 0.831 787 A N 1.610 124.152 122.820 -0.464 0.000 3.135 787 A HA 0.464 4.784 4.320 0.000 0.000 0.253 787 A C 1.483 178.978 177.584 -0.147 0.000 1.638 787 A CA 0.697 52.500 52.037 -0.390 0.000 1.295 787 A CB -1.194 17.273 19.000 -0.889 0.000 1.106 787 A HN 1.552 nan 8.150 nan 0.000 0.648 788 T N -2.987 111.507 114.554 -0.099 0.000 3.051 788 T HA -0.103 4.247 4.350 0.000 0.000 0.269 788 T C 1.576 176.253 174.700 -0.039 0.000 1.127 788 T CA 1.227 63.298 62.100 -0.048 0.000 1.107 788 T CB -0.337 68.508 68.868 -0.038 0.000 0.898 788 T HN 0.282 nan 8.240 nan 0.000 0.517 789 V N 0.336 120.217 119.914 -0.056 0.000 2.515 789 V HA -0.103 4.017 4.120 0.000 0.000 0.250 789 V C 2.067 178.011 176.094 -0.250 0.000 1.058 789 V CA 1.340 63.576 62.300 -0.107 0.000 1.064 789 V CB -0.726 30.994 31.823 -0.172 0.000 0.675 789 V HN 0.596 nan 8.190 nan 0.000 0.461 790 Y N 0.640 120.912 120.300 -0.047 0.000 2.200 790 Y HA -0.042 4.508 4.550 0.000 0.000 0.290 790 Y C 2.579 178.427 175.900 -0.087 0.000 1.137 790 Y CA 1.560 59.621 58.100 -0.065 0.000 1.163 790 Y CB -1.041 37.432 38.460 0.021 0.000 0.988 790 Y HN 0.293 nan 8.280 nan 0.000 0.518 791 A N 0.308 123.181 122.820 0.088 0.000 1.908 791 A HA -0.216 4.104 4.320 0.000 0.000 0.218 791 A C 1.826 179.310 177.584 -0.166 0.000 1.181 791 A CA 2.221 54.274 52.037 0.027 0.000 0.627 791 A CB -0.752 18.257 19.000 0.015 0.000 0.818 791 A HN 0.369 nan 8.150 nan 0.000 0.445 792 D N -0.079 120.102 120.400 -0.365 0.000 2.117 792 D HA -0.103 4.537 4.640 0.000 0.000 0.198 792 D C 2.545 178.179 176.300 -1.110 0.000 0.982 792 D CA 1.762 55.266 54.000 -0.827 0.000 0.828 792 D CB -0.389 39.911 40.800 -0.833 0.000 0.967 792 D HN 0.581 nan 8.370 nan 0.000 0.464 793 S N -0.165 115.053 115.700 -0.803 0.000 2.355 793 S HA -0.135 4.335 4.470 0.000 0.000 0.222 793 S C 2.102 176.501 174.600 -0.335 0.000 1.031 793 S CA 1.483 59.370 58.200 -0.521 0.000 0.993 793 S CB -0.942 62.119 63.200 -0.231 0.000 0.859 793 S HN 0.117 nan 8.310 nan 0.000 0.453 794 T N 3.118 117.501 114.554 -0.285 0.000 2.665 794 T HA -0.055 4.295 4.350 0.000 0.000 0.268 794 T C 2.240 176.780 174.700 -0.267 0.000 1.035 794 T CA 1.621 63.511 62.100 -0.349 0.000 1.151 794 T CB -1.000 67.663 68.868 -0.342 0.000 0.862 794 T HN 0.628 nan 8.240 nan 0.000 0.438 795 A N 1.591 124.359 122.820 -0.086 0.000 1.917 795 A HA 0.015 4.335 4.320 0.000 0.000 0.219 795 A C 2.672 180.299 177.584 0.071 0.000 1.182 795 A CA 2.130 54.212 52.037 0.074 0.000 0.633 795 A CB -1.216 17.625 19.000 -0.265 0.000 0.819 795 A HN 0.547 nan 8.150 nan 0.000 0.448 796 A N -1.175 121.579 122.820 -0.110 0.000 1.933 796 A HA -0.162 4.158 4.320 0.000 0.000 0.218 796 A C 2.012 179.669 177.584 0.123 0.000 1.175 796 A CA 2.182 54.301 52.037 0.136 0.000 0.628 796 A CB -0.793 18.226 19.000 0.031 0.000 0.814 796 A HN 0.811 nan 8.150 nan 0.000 0.444 797 H N -0.055 118.953 119.070 -0.102 0.000 2.299 797 H HA 0.116 4.672 4.556 0.000 0.000 0.302 797 H C 2.184 177.443 175.328 -0.115 0.000 1.078 797 H CA 1.899 57.853 56.048 -0.157 0.000 1.323 797 H CB -0.430 29.093 29.762 -0.398 0.000 1.381 797 H HN 0.342 nan 8.280 nan 0.000 0.498 798 A N 0.134 122.803 122.820 -0.252 0.000 1.958 798 A HA -0.273 4.047 4.320 0.000 0.000 0.221 798 A C 2.207 179.736 177.584 -0.091 0.000 1.178 798 A CA 2.291 54.219 52.037 -0.183 0.000 0.642 798 A CB -0.914 18.103 19.000 0.029 0.000 0.816 798 A HN 0.705 nan 8.150 nan 0.000 0.453 799 D N -1.456 118.958 120.400 0.023 0.000 2.123 799 D HA -0.081 4.559 4.640 0.000 0.000 0.200 799 D C 1.990 178.274 176.300 -0.027 0.000 0.976 799 D CA 1.373 55.394 54.000 0.036 0.000 0.831 799 D CB -0.157 40.738 40.800 0.157 0.000 0.974 799 D HN 0.427 nan 8.370 nan 0.000 0.469 800 M N -0.235 119.346 119.600 -0.032 0.000 2.117 800 M HA -0.174 4.306 4.480 0.000 0.000 0.262 800 M C 2.181 178.428 176.300 -0.088 0.000 1.065 800 M CA 1.304 56.576 55.300 -0.045 0.000 1.114 800 M CB -0.057 32.535 32.600 -0.012 0.000 1.361 800 M HN 0.010 nan 8.290 nan 0.000 0.408 801 Q N -0.046 119.644 119.800 -0.184 0.000 2.181 801 Q HA -0.108 4.232 4.340 0.000 0.000 0.205 801 Q C 1.835 177.816 176.000 -0.031 0.000 0.980 801 Q CA 1.956 57.685 55.803 -0.124 0.000 0.862 801 Q CB -0.541 28.039 28.738 -0.262 0.000 0.905 801 Q HN 0.563 nan 8.270 nan 0.000 0.429 802 G N -0.280 108.486 108.800 -0.056 0.000 2.422 802 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 802 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 802 G C 1.330 176.201 174.900 -0.047 0.000 1.140 802 G CA 0.554 45.631 45.100 -0.038 0.000 0.775 802 G HN 0.284 nan 8.290 nan 0.000 0.545 803 R N -0.141 120.322 120.500 -0.062 0.000 2.093 803 R HA 0.107 4.447 4.340 0.000 0.000 0.224 803 R C 2.754 178.992 176.300 -0.103 0.000 1.101 803 R CA 0.510 56.565 56.100 -0.074 0.000 0.979 803 R CB -0.199 30.061 30.300 -0.068 0.000 0.877 803 R HN 0.252 nan 8.270 nan 0.000 0.441 804 R N 0.530 120.959 120.500 -0.118 0.000 2.091 804 R HA -0.151 4.189 4.340 0.000 0.000 0.238 804 R C 2.231 178.272 176.300 -0.433 0.000 1.136 804 R CA 1.225 57.157 56.100 -0.280 0.000 0.959 804 R CB -0.454 29.703 30.300 -0.238 0.000 0.856 804 R HN 0.102 nan 8.270 nan 0.000 0.437 805 L N 1.430 122.547 121.223 -0.177 0.000 2.093 805 L HA -0.135 4.205 4.340 0.000 0.000 0.208 805 L C 1.999 178.824 176.870 -0.074 0.000 1.085 805 L CA 1.774 56.579 54.840 -0.059 0.000 0.755 805 L CB -0.217 41.906 42.059 0.106 0.000 0.904 805 L HN -0.048 nan 8.230 nan 0.000 0.435 806 K N -0.863 119.494 120.400 -0.073 0.000 2.063 806 K HA -0.181 4.139 4.320 0.000 0.000 0.208 806 K C 2.067 178.625 176.600 -0.070 0.000 1.048 806 K CA 1.514 57.765 56.287 -0.059 0.000 0.928 806 K CB -0.330 32.134 32.500 -0.061 0.000 0.713 806 K HN 0.492 nan 8.250 nan 0.000 0.442 807 A N 0.240 122.998 122.820 -0.105 0.000 1.930 807 A HA -0.109 4.211 4.320 0.000 0.000 0.217 807 A C 2.228 179.771 177.584 -0.068 0.000 1.175 807 A CA 1.421 53.408 52.037 -0.084 0.000 0.627 807 A CB -0.461 18.467 19.000 -0.119 0.000 0.815 807 A HN 0.113 nan 8.150 nan 0.000 0.443 808 V N -0.386 119.454 119.914 -0.123 0.000 2.427 808 V HA -0.165 3.955 4.120 0.000 0.000 0.248 808 V C 2.781 178.869 176.094 -0.009 0.000 1.051 808 V CA 2.177 64.441 62.300 -0.061 0.000 1.048 808 V CB -0.513 31.265 31.823 -0.075 0.000 0.666 808 V HN 0.674 nan 8.190 nan 0.000 0.456 809 S N -0.257 115.431 115.700 -0.019 0.000 2.406 809 S HA -0.190 4.280 4.470 0.000 0.000 0.228 809 S C 1.678 176.236 174.600 -0.071 0.000 1.020 809 S CA 1.463 59.650 58.200 -0.023 0.000 0.965 809 S CB -0.362 62.834 63.200 -0.007 0.000 0.798 809 S HN 0.622 nan 8.310 nan 0.000 0.488 810 D N 1.146 121.508 120.400 -0.064 0.000 2.144 810 D HA 0.018 4.658 4.640 0.000 0.000 0.200 810 D C 2.054 178.275 176.300 -0.132 0.000 0.978 810 D CA 1.189 55.119 54.000 -0.117 0.000 0.833 810 D CB -0.996 39.789 40.800 -0.025 0.000 0.961 810 D HN 0.542 nan 8.370 nan 0.000 0.470 811 G N 0.434 109.285 108.800 0.084 0.000 2.498 811 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 811 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 811 G C 1.625 176.570 174.900 0.076 0.000 1.119 811 G CA 0.147 45.384 45.100 0.227 0.000 0.766 811 G HN 0.267 nan 8.290 nan 0.000 0.552 812 L N 0.276 121.460 121.223 -0.065 0.000 2.240 812 L HA 0.043 4.383 4.340 0.000 0.000 0.211 812 L C 2.056 178.795 176.870 -0.218 0.000 1.106 812 L CA 0.650 55.421 54.840 -0.115 0.000 0.793 812 L CB -0.082 41.903 42.059 -0.123 0.000 0.927 812 L HN 0.073 nan 8.230 nan 0.000 0.446 813 D N -1.374 118.806 120.400 -0.368 0.000 2.162 813 D HA -0.121 4.519 4.640 0.000 0.000 0.205 813 D C 2.084 178.181 176.300 -0.338 0.000 0.964 813 D CA 0.961 54.697 54.000 -0.439 0.000 0.847 813 D CB -0.316 40.154 40.800 -0.549 0.000 0.988 813 D HN 0.356 nan 8.370 nan 0.000 0.480 814 H N 0.843 119.860 119.070 -0.087 0.000 2.422 814 H HA -0.023 4.533 4.556 0.000 0.000 0.298 814 H C 0.898 176.199 175.328 -0.045 0.000 1.098 814 H CA 0.473 56.494 56.048 -0.046 0.000 1.315 814 H CB -0.476 29.273 29.762 -0.022 0.000 1.382 814 H HN 0.135 nan 8.280 nan 0.000 0.523 815 N N 1.236 119.959 118.700 0.038 0.000 2.411 815 N HA -0.033 4.707 4.740 0.000 0.000 0.261 815 N C 0.813 176.317 175.510 -0.009 0.000 1.248 815 N CA 0.524 53.583 53.050 0.014 0.000 0.885 815 N CB 1.202 39.686 38.487 -0.005 0.000 1.062 815 N HN 0.343 nan 8.380 nan 0.000 0.471 816 G N 1.441 110.236 108.800 -0.008 0.000 3.441 816 G HA2 0.324 4.284 3.960 0.000 0.000 0.195 816 G HA3 0.324 4.284 3.960 0.000 0.000 0.195 816 G C 1.112 176.000 174.900 -0.019 0.000 1.633 816 G CA 0.772 45.863 45.100 -0.015 0.000 0.895 816 G HN 0.614 nan 8.290 nan 0.000 0.654 817 T N -0.336 114.205 114.554 -0.022 0.000 2.081 817 T HA 0.099 4.449 4.350 0.000 0.000 0.175 817 T C 1.884 176.576 174.700 -0.013 0.000 1.829 817 T CA 3.334 65.422 62.100 -0.020 0.000 1.192 817 T CB -1.321 67.535 68.868 -0.020 0.000 0.868 817 T HN 0.922 nan 8.240 nan 0.000 0.378 818 G N -0.547 108.248 108.800 -0.009 0.000 2.722 818 G HA2 0.500 4.460 3.960 0.000 0.000 0.201 818 G HA3 0.500 4.460 3.960 0.000 0.000 0.201 818 G C -0.073 174.845 174.900 0.029 0.000 1.926 818 G CA 0.493 45.601 45.100 0.013 0.000 0.872 818 G HN 0.977 nan 8.290 nan 0.000 0.581 819 L N 0.475 121.739 121.223 0.069 0.000 2.439 819 L HA 0.601 4.942 4.340 0.000 0.000 0.270 819 L C -0.750 176.206 176.870 0.143 0.000 0.972 819 L CA -0.829 54.076 54.840 0.108 0.000 0.836 819 L CB 1.882 44.018 42.059 0.128 0.000 1.255 819 L HN 0.243 nan 8.230 nan 0.000 0.404 820 R N 3.705 124.255 120.500 0.084 0.000 2.474 820 R HA 0.623 4.964 4.340 0.000 0.000 0.295 820 R C -1.103 175.267 176.300 0.118 0.000 0.980 820 R CA -0.806 55.319 56.100 0.041 0.000 0.934 820 R CB 2.428 32.729 30.300 0.001 0.000 1.101 820 R HN 0.435 nan 8.270 nan 0.000 0.469 821 V N 4.561 124.542 119.914 0.113 0.000 2.555 821 V HA 0.572 4.692 4.120 0.000 0.000 0.302 821 V C -1.034 175.116 176.094 0.093 0.000 1.038 821 V CA -0.733 61.654 62.300 0.145 0.000 0.887 821 V CB 1.460 33.429 31.823 0.244 0.000 0.991 821 V HN 0.607 nan 8.190 nan 0.000 0.434 822 I N 6.424 127.051 120.570 0.095 0.000 2.499 822 I HA 0.790 4.961 4.170 0.000 0.000 0.288 822 I C -0.043 176.129 176.117 0.091 0.000 1.048 822 I CA -0.483 60.866 61.300 0.082 0.000 1.062 822 I CB 1.970 40.002 38.000 0.053 0.000 1.238 822 I HN 0.729 nan 8.210 nan 0.000 0.426 823 A N 5.437 128.318 122.820 0.103 0.000 2.331 823 A HA 0.882 5.202 4.320 0.000 0.000 0.320 823 A C -0.788 176.844 177.584 0.079 0.000 1.138 823 A CA -0.448 51.645 52.037 0.095 0.000 0.790 823 A CB 1.443 20.510 19.000 0.111 0.000 1.206 823 A HN 0.717 nan 8.150 nan 0.000 0.470 824 Q N 0.268 120.105 119.800 0.062 0.000 2.345 824 Q HA 0.554 4.894 4.340 0.000 0.000 0.275 824 Q C -1.319 174.708 176.000 0.045 0.000 1.063 824 Q CA -0.430 55.402 55.803 0.048 0.000 0.819 824 Q CB 2.696 31.450 28.738 0.026 0.000 1.356 824 Q HN 0.686 nan 8.270 nan 0.000 0.418 825 T N 2.376 116.957 114.554 0.045 0.000 2.770 825 T HA 0.293 4.643 4.350 0.000 0.000 0.283 825 T C -1.077 173.648 174.700 0.041 0.000 0.988 825 T CA -0.489 61.637 62.100 0.043 0.000 0.957 825 T CB 1.159 70.055 68.868 0.046 0.000 0.930 825 T HN 0.439 nan 8.240 nan 0.000 0.443 826 Q N 3.430 123.250 119.800 0.034 0.000 2.325 826 Q HA 0.288 4.628 4.340 0.000 0.000 0.262 826 Q C -0.856 175.170 176.000 0.045 0.000 0.968 826 Q CA -0.854 54.968 55.803 0.033 0.000 0.877 826 Q CB 0.717 29.458 28.738 0.006 0.000 1.253 826 Q HN 0.438 nan 8.270 nan 0.000 0.448 827 Q N 2.698 122.533 119.800 0.058 0.000 2.245 827 Q HA 0.437 4.777 4.340 0.000 0.000 0.256 827 Q C -1.065 174.980 176.000 0.075 0.000 0.942 827 Q CA -0.240 55.602 55.803 0.066 0.000 0.896 827 Q CB 1.826 30.605 28.738 0.069 0.000 1.272 827 Q HN 0.655 nan 8.270 nan 0.000 0.442 828 D N -0.019 120.425 120.400 0.074 0.000 2.671 828 D HA 0.692 5.332 4.640 0.000 0.000 0.232 828 D C -0.710 175.645 176.300 0.093 0.000 1.114 828 D CA -0.365 53.682 54.000 0.079 0.000 0.858 828 D CB 2.417 43.256 40.800 0.064 0.000 1.544 828 D HN 0.669 nan 8.370 nan 0.000 0.471 829 G N 0.067 108.937 108.800 0.117 0.000 2.152 829 G HA2 0.539 4.499 3.960 0.000 0.000 0.290 829 G HA3 0.539 4.499 3.960 0.000 0.000 0.290 829 G C -0.602 174.406 174.900 0.179 0.000 1.307 829 G CA -0.447 44.726 45.100 0.122 0.000 1.289 829 G HN 0.562 nan 8.290 nan 0.000 0.612 830 G N 0.190 109.047 108.800 0.096 0.000 2.788 830 G HA2 0.938 4.898 3.960 0.000 0.000 0.293 830 G HA3 0.938 4.898 3.960 0.000 0.000 0.293 830 G C -0.449 174.467 174.900 0.027 0.000 1.392 830 G CA 0.077 45.199 45.100 0.037 0.000 0.810 830 G HN 1.146 nan 8.290 nan 0.000 0.508 831 T N -3.160 111.382 114.554 -0.019 0.000 2.924 831 T HA 0.679 5.029 4.350 0.000 0.000 0.291 831 T C -1.788 172.979 174.700 0.111 0.000 1.045 831 T CA -0.711 61.415 62.100 0.044 0.000 1.015 831 T CB 2.675 71.562 68.868 0.033 0.000 1.103 831 T HN 0.800 nan 8.240 nan 0.000 0.496 832 W N 1.878 123.204 121.300 0.043 0.000 3.423 832 W HA 0.465 5.125 4.660 0.000 0.000 0.330 832 W C -1.524 175.117 176.519 0.203 0.000 1.102 832 W CA -1.178 56.246 57.345 0.131 0.000 1.261 832 W CB 1.321 30.927 29.460 0.243 0.000 1.283 832 W HN 0.921 nan 8.180 nan 0.000 0.447 833 E N 3.085 123.542 120.200 0.429 0.000 2.129 833 E HA 0.197 4.547 4.350 0.000 0.000 0.283 833 E C -0.295 176.375 176.600 0.116 0.000 1.080 833 E CA 0.372 56.905 56.400 0.222 0.000 0.867 833 E CB 0.719 30.511 29.700 0.153 0.000 1.056 833 E HN 0.332 nan 8.360 nan 0.000 0.404 834 Q N 3.664 123.419 119.800 -0.075 0.000 2.626 834 Q HA 0.308 4.648 4.340 0.000 0.000 0.239 834 Q C -0.140 175.795 176.000 -0.108 0.000 1.101 834 Q CA -0.150 55.503 55.803 -0.251 0.000 0.918 834 Q CB 1.116 29.512 28.738 -0.569 0.000 1.151 834 Q HN 0.905 nan 8.270 nan 0.000 0.531 835 G N 0.759 109.540 108.800 -0.031 0.000 2.353 835 G HA2 -0.197 3.763 3.960 0.000 0.000 0.294 835 G HA3 -0.197 3.763 3.960 0.000 0.000 0.294 835 G C 0.694 175.593 174.900 -0.002 0.000 1.077 835 G CA 0.432 45.526 45.100 -0.009 0.000 1.098 835 G HN 0.994 nan 8.290 nan 0.000 0.511 836 G N -2.952 105.857 108.800 0.015 0.000 2.232 836 G HA2 0.006 3.966 3.960 0.000 0.000 0.226 836 G HA3 0.006 3.966 3.960 0.000 0.000 0.226 836 G C 0.317 175.230 174.900 0.021 0.000 0.996 836 G CA 0.297 45.408 45.100 0.017 0.000 0.626 836 G HN 1.785 nan 8.290 nan 0.000 0.509 837 V N 1.770 121.700 119.914 0.027 0.000 2.350 837 V HA 0.537 4.657 4.120 0.000 0.000 0.285 837 V C 0.337 176.484 176.094 0.087 0.000 1.014 837 V CA -0.893 61.435 62.300 0.047 0.000 0.831 837 V CB 1.680 33.538 31.823 0.059 0.000 1.000 837 V HN 0.374 nan 8.190 nan 0.000 0.433 838 E N 2.462 122.695 120.200 0.056 0.000 2.366 838 E HA 0.609 4.959 4.350 0.000 0.000 0.266 838 E C 0.157 176.726 176.600 -0.052 0.000 1.051 838 E CA 0.061 56.493 56.400 0.054 0.000 0.884 838 E CB 1.655 31.363 29.700 0.014 0.000 1.006 838 E HN 0.886 nan 8.360 nan 0.000 0.417 839 G N 2.319 111.032 108.800 -0.145 0.000 2.708 839 G HA2 0.472 4.432 3.960 0.000 0.000 0.289 839 G HA3 0.472 4.432 3.960 0.000 0.000 0.289 839 G C -1.451 173.033 174.900 -0.694 0.000 1.416 839 G CA -0.649 43.916 45.100 -0.892 0.000 0.829 839 G HN 0.370 nan 8.290 nan 0.000 0.480 840 K N 1.159 121.031 120.400 -0.880 0.000 2.545 840 K HA 0.378 4.698 4.320 0.000 0.000 0.252 840 K C 0.047 176.536 176.600 -0.185 0.000 0.948 840 K CA -0.526 55.560 56.287 -0.334 0.000 0.827 840 K CB 1.973 34.331 32.500 -0.237 0.000 1.128 840 K HN 0.627 nan 8.250 nan 0.000 0.429 841 M N 1.529 121.212 119.600 0.137 0.000 2.318 841 M HA 0.557 5.037 4.480 0.000 0.000 0.347 841 M C -0.730 175.651 176.300 0.134 0.000 1.175 841 M CA -0.376 55.085 55.300 0.267 0.000 1.075 841 M CB 1.316 34.171 32.600 0.424 0.000 1.614 841 M HN 0.408 nan 8.290 nan 0.000 0.456 842 R N 0.877 121.448 120.500 0.118 0.000 2.725 842 R HA 0.864 5.204 4.340 0.000 0.000 0.277 842 R C -0.899 175.457 176.300 0.094 0.000 0.987 842 R CA -0.687 55.462 56.100 0.082 0.000 0.901 842 R CB 2.726 33.053 30.300 0.045 0.000 1.207 842 R HN 1.087 nan 8.270 nan 0.000 0.463 843 G N -0.101 108.748 108.800 0.082 0.000 2.755 843 G HA2 0.430 4.390 3.960 0.000 0.000 0.297 843 G HA3 0.430 4.390 3.960 0.000 0.000 0.297 843 G C -1.674 173.268 174.900 0.070 0.000 1.441 843 G CA -0.299 44.852 45.100 0.084 0.000 0.964 843 G HN 0.353 nan 8.290 nan 0.000 0.540 844 S N -0.217 115.524 115.700 0.069 0.000 2.557 844 S HA 0.835 5.305 4.470 0.000 0.000 0.291 844 S C -0.668 173.973 174.600 0.068 0.000 1.116 844 S CA -0.430 57.807 58.200 0.061 0.000 0.992 844 S CB 1.694 64.926 63.200 0.054 0.000 1.028 844 S HN 0.709 nan 8.310 nan 0.000 0.484 845 T N 5.107 119.698 114.554 0.061 0.000 2.881 845 T HA 0.428 4.778 4.350 0.000 0.000 0.291 845 T C -1.319 173.417 174.700 0.059 0.000 0.990 845 T CA -0.833 61.308 62.100 0.068 0.000 0.976 845 T CB 1.456 70.359 68.868 0.059 0.000 0.970 845 T HN 0.544 nan 8.240 nan 0.000 0.438 846 Q N 2.527 122.368 119.800 0.069 0.000 2.257 846 Q HA 0.592 4.932 4.340 0.000 0.000 0.255 846 Q C 0.011 176.058 176.000 0.077 0.000 0.920 846 Q CA -0.636 55.206 55.803 0.065 0.000 0.927 846 Q CB 1.438 30.215 28.738 0.065 0.000 1.229 846 Q HN 0.837 nan 8.270 nan 0.000 0.433 847 T N -1.809 112.785 114.554 0.065 0.000 2.893 847 T HA 0.729 5.079 4.350 0.000 0.000 0.293 847 T C -0.321 174.425 174.700 0.077 0.000 1.027 847 T CA -0.715 61.430 62.100 0.075 0.000 0.988 847 T CB 1.399 70.283 68.868 0.027 0.000 1.043 847 T HN 0.221 nan 8.240 nan 0.000 0.461 848 V N 1.476 121.447 119.914 0.095 0.000 2.715 848 V HA 0.960 5.080 4.120 0.000 0.000 0.310 848 V C 0.559 176.715 176.094 0.103 0.000 1.054 848 V CA -0.324 62.033 62.300 0.095 0.000 0.928 848 V CB 1.842 33.722 31.823 0.096 0.000 1.007 848 V HN 1.405 nan 8.190 nan 0.000 0.437 849 G N 3.237 112.096 108.800 0.098 0.000 2.720 849 G HA2 0.721 4.681 3.960 0.000 0.000 0.295 849 G HA3 0.721 4.681 3.960 0.000 0.000 0.295 849 G C -1.466 173.494 174.900 0.099 0.000 1.437 849 G CA -0.600 44.560 45.100 0.100 0.000 0.886 849 G HN 0.910 nan 8.290 nan 0.000 0.509 850 I N -1.430 119.199 120.570 0.098 0.000 2.740 850 I HA 0.955 5.125 4.170 0.000 0.000 0.303 850 I C -0.203 175.963 176.117 0.081 0.000 1.044 850 I CA -1.380 59.977 61.300 0.096 0.000 1.064 850 I CB 2.368 40.427 38.000 0.098 0.000 1.249 850 I HN 0.834 nan 8.210 nan 0.000 0.433 851 A N 3.583 126.448 122.820 0.074 0.000 2.498 851 A HA 1.005 5.325 4.320 0.000 0.000 0.298 851 A C -0.991 176.622 177.584 0.048 0.000 1.075 851 A CA -0.340 51.731 52.037 0.057 0.000 0.714 851 A CB 1.834 20.866 19.000 0.054 0.000 1.299 851 A HN 1.627 nan 8.150 nan 0.000 0.407 852 A N 1.402 124.240 122.820 0.030 0.000 2.565 852 A HA 0.599 4.919 4.320 0.000 0.000 0.298 852 A C -1.011 176.574 177.584 0.001 0.000 1.062 852 A CA -0.746 51.304 52.037 0.021 0.000 0.723 852 A CB 0.856 19.872 19.000 0.027 0.000 1.282 852 A HN 0.614 nan 8.150 nan 0.000 0.400 853 K N 2.118 122.513 120.400 -0.008 0.000 2.366 853 K HA 0.074 4.394 4.320 0.000 0.000 0.279 853 K C 0.320 176.908 176.600 -0.021 0.000 1.098 853 K CA 0.543 56.817 56.287 -0.022 0.000 1.087 853 K CB 0.040 32.526 32.500 -0.022 0.000 0.901 853 K HN 0.672 nan 8.250 nan 0.000 0.463 854 T N 0.778 115.315 114.554 -0.027 0.000 3.144 854 T HA 0.146 4.496 4.350 0.000 0.000 0.249 854 T C 0.663 175.341 174.700 -0.036 0.000 1.089 854 T CA 0.009 62.094 62.100 -0.026 0.000 0.989 854 T CB 0.374 69.229 68.868 -0.021 0.000 0.992 854 T HN 0.748 nan 8.240 nan 0.000 0.540 855 G N 0.082 108.854 108.800 -0.047 0.000 2.387 855 G HA2 0.338 4.298 3.960 0.000 0.000 0.294 855 G HA3 0.338 4.298 3.960 0.000 0.000 0.294 855 G C -0.195 174.668 174.900 -0.062 0.000 1.509 855 G CA -0.705 44.360 45.100 -0.058 0.000 0.806 855 G HN 0.003 nan 8.290 nan 0.000 0.546 856 E N -0.538 119.630 120.200 -0.054 0.000 2.160 856 E HA -0.104 4.247 4.350 0.000 0.000 0.195 856 E C 1.374 177.938 176.600 -0.059 0.000 0.991 856 E CA 1.651 58.025 56.400 -0.043 0.000 0.810 856 E CB 0.045 29.729 29.700 -0.025 0.000 0.742 856 E HN 0.521 nan 8.360 nan 0.000 0.466 857 N N -0.996 117.639 118.700 -0.109 0.000 2.238 857 N HA 0.089 4.830 4.740 0.000 0.000 0.235 857 N C -1.135 174.222 175.510 -0.256 0.000 1.209 857 N CA -0.075 52.884 53.050 -0.152 0.000 0.879 857 N CB 1.501 39.887 38.487 -0.169 0.000 1.136 857 N HN -0.151 nan 8.380 nan 0.000 0.517 858 T N 0.225 114.659 114.554 -0.200 0.000 2.863 858 T HA 0.473 4.823 4.350 0.000 0.000 0.285 858 T C -0.419 174.225 174.700 -0.093 0.000 1.009 858 T CA -0.310 61.681 62.100 -0.181 0.000 0.989 858 T CB 2.182 70.940 68.868 -0.183 0.000 1.004 858 T HN -0.185 nan 8.240 nan 0.000 0.455 859 T N 1.960 116.474 114.554 -0.067 0.000 2.893 859 T HA 0.795 5.145 4.350 0.000 0.000 0.293 859 T C -0.833 173.857 174.700 -0.018 0.000 1.027 859 T CA -0.695 61.379 62.100 -0.043 0.000 0.988 859 T CB 1.732 70.565 68.868 -0.057 0.000 1.043 859 T HN 0.809 nan 8.240 nan 0.000 0.461 860 A N 1.511 124.331 122.820 -0.000 0.000 2.454 860 A HA 1.004 5.324 4.320 0.000 0.000 0.302 860 A C -1.026 176.580 177.584 0.036 0.000 1.079 860 A CA -0.867 51.183 52.037 0.022 0.000 0.731 860 A CB 1.566 20.581 19.000 0.024 0.000 1.299 860 A HN 1.223 nan 8.150 nan 0.000 0.413 861 A N 0.010 122.864 122.820 0.057 0.000 2.515 861 A HA 0.953 5.273 4.320 0.000 0.000 0.298 861 A C -0.551 177.094 177.584 0.102 0.000 1.059 861 A CA 0.007 52.089 52.037 0.073 0.000 0.698 861 A CB 1.539 20.581 19.000 0.069 0.000 1.289 861 A HN 2.555 nan 8.150 nan 0.000 0.404 862 A N 0.888 123.775 122.820 0.110 0.000 2.427 862 A HA 0.837 5.157 4.320 0.000 0.000 0.298 862 A C -0.555 177.118 177.584 0.148 0.000 1.036 862 A CA -0.328 51.791 52.037 0.137 0.000 0.701 862 A CB 1.482 20.549 19.000 0.112 0.000 1.250 862 A HN 0.994 nan 8.150 nan 0.000 0.412 863 T N 1.813 116.491 114.554 0.207 0.000 2.909 863 T HA 0.625 4.975 4.350 0.000 0.000 0.299 863 T C -1.219 173.662 174.700 0.302 0.000 1.073 863 T CA -0.288 61.946 62.100 0.223 0.000 0.999 863 T CB 1.337 70.315 68.868 0.183 0.000 1.098 863 T HN 0.587 nan 8.240 nan 0.000 0.477 864 L N 1.967 123.333 121.223 0.238 0.000 2.362 864 L HA 0.823 5.164 4.340 0.000 0.000 0.275 864 L C -0.020 176.994 176.870 0.239 0.000 0.998 864 L CA -0.316 54.660 54.840 0.226 0.000 0.820 864 L CB 1.468 43.615 42.059 0.146 0.000 1.270 864 L HN 0.825 nan 8.230 nan 0.000 0.415 865 G N 4.873 113.849 108.800 0.294 0.000 2.643 865 G HA2 0.632 4.592 3.960 0.000 0.000 0.305 865 G HA3 0.632 4.592 3.960 0.000 0.000 0.305 865 G C -1.166 173.861 174.900 0.212 0.000 1.387 865 G CA -0.559 44.719 45.100 0.296 0.000 0.982 865 G HN 0.405 nan 8.290 nan 0.000 0.501 866 M N 2.013 121.706 119.600 0.155 0.000 2.243 866 M HA 0.527 5.007 4.480 0.000 0.000 0.324 866 M C 0.231 176.603 176.300 0.120 0.000 1.031 866 M CA -0.617 54.758 55.300 0.125 0.000 0.949 866 M CB 2.431 35.088 32.600 0.095 0.000 1.615 866 M HN 0.585 nan 8.290 nan 0.000 0.430 867 G N 1.927 110.803 108.800 0.127 0.000 2.482 867 G HA2 0.818 4.778 3.960 0.000 0.000 0.317 867 G HA3 0.818 4.778 3.960 0.000 0.000 0.317 867 G C -1.553 173.409 174.900 0.102 0.000 1.241 867 G CA -0.582 44.593 45.100 0.125 0.000 0.967 867 G HN 0.683 nan 8.290 nan 0.000 0.482 868 R N -0.040 120.515 120.500 0.092 0.000 2.538 868 R HA 0.654 4.994 4.340 0.000 0.000 0.292 868 R C -0.572 175.780 176.300 0.086 0.000 1.008 868 R CA -0.313 55.834 56.100 0.078 0.000 0.896 868 R CB 1.711 32.047 30.300 0.060 0.000 1.187 868 R HN 0.849 nan 8.270 nan 0.000 0.440 869 S N 1.651 117.406 115.700 0.092 0.000 2.627 869 S HA 0.793 5.263 4.470 0.000 0.000 0.283 869 S C -0.781 173.880 174.600 0.102 0.000 1.127 869 S CA -0.256 58.007 58.200 0.106 0.000 0.863 869 S CB 1.883 65.167 63.200 0.140 0.000 1.121 869 S HN 0.824 nan 8.310 nan 0.000 0.479 870 T N -1.296 113.328 114.554 0.117 0.000 2.887 870 T HA 0.738 5.089 4.350 0.000 0.000 0.292 870 T C -1.488 173.344 174.700 0.220 0.000 1.087 870 T CA -0.731 61.443 62.100 0.122 0.000 1.009 870 T CB 1.799 70.701 68.868 0.057 0.000 1.203 870 T HN 1.028 nan 8.240 nan 0.000 0.518 871 W N 0.908 122.197 121.300 -0.018 0.000 3.211 871 W HA 0.607 5.267 4.660 0.000 0.000 0.335 871 W C -1.872 174.617 176.519 -0.050 0.000 1.113 871 W CA -0.630 56.702 57.345 -0.023 0.000 1.235 871 W CB 2.097 31.538 29.460 -0.032 0.000 1.365 871 W HN 0.790 nan 8.180 nan 0.000 0.476 872 S N 3.367 118.493 115.700 -0.956 0.000 2.568 872 S HA 0.692 5.162 4.470 0.000 0.000 0.302 872 S C -0.944 173.101 174.600 -0.925 0.000 1.082 872 S CA -0.341 57.435 58.200 -0.706 0.000 1.009 872 S CB 2.720 65.664 63.200 -0.427 0.000 1.069 872 S HN 0.538 nan 8.310 nan 0.000 0.500 873 E N 0.467 120.383 120.200 -0.473 0.000 2.447 873 E HA 0.220 4.570 4.350 0.000 0.000 0.279 873 E C -1.434 175.061 176.600 -0.175 0.000 1.053 873 E CA -0.882 55.341 56.400 -0.295 0.000 0.840 873 E CB 1.109 30.740 29.700 -0.115 0.000 1.409 873 E HN 0.560 nan 8.360 nan 0.000 0.461 874 N N 0.060 118.693 118.700 -0.112 0.000 2.412 874 N HA -0.010 4.730 4.740 0.000 0.000 0.258 874 N C -0.363 175.103 175.510 -0.073 0.000 1.236 874 N CA 1.529 54.531 53.050 -0.081 0.000 0.882 874 N CB 0.325 38.780 38.487 -0.052 0.000 1.066 874 N HN 0.541 nan 8.380 nan 0.000 0.465 875 S N -0.193 115.462 115.700 -0.074 0.000 2.659 875 S HA -0.098 4.372 4.470 0.000 0.000 0.264 875 S C -0.731 173.819 174.600 -0.082 0.000 1.310 875 S CA 0.826 58.988 58.200 -0.063 0.000 1.262 875 S CB -1.747 61.428 63.200 -0.040 0.000 1.548 875 S HN 1.250 nan 8.310 nan 0.000 0.657 876 A N 0.837 123.593 122.820 -0.105 0.000 2.583 876 A HA 0.643 4.963 4.320 0.000 0.000 0.298 876 A C -0.770 176.741 177.584 -0.123 0.000 1.055 876 A CA -0.161 51.810 52.037 -0.109 0.000 0.714 876 A CB 0.935 19.883 19.000 -0.087 0.000 1.277 876 A HN 0.552 nan 8.150 nan 0.000 0.406 877 N N 0.267 118.900 118.700 -0.112 0.000 2.774 877 N HA 0.845 5.585 4.740 0.000 0.000 0.264 877 N C -0.724 174.759 175.510 -0.044 0.000 1.415 877 N CA -0.424 52.572 53.050 -0.089 0.000 0.815 877 N CB 2.254 40.670 38.487 -0.118 0.000 1.514 877 N HN 1.570 nan 8.380 nan 0.000 0.523 878 A N 0.450 123.278 122.820 0.013 0.000 2.517 878 A HA 0.505 4.825 4.320 0.000 0.000 0.297 878 A C -1.372 176.241 177.584 0.049 0.000 1.050 878 A CA -0.831 51.222 52.037 0.026 0.000 0.694 878 A CB 1.502 20.544 19.000 0.071 0.000 1.277 878 A HN 0.784 nan 8.150 nan 0.000 0.400 879 K N 1.108 121.524 120.400 0.027 0.000 2.376 879 K HA 0.715 5.035 4.320 0.000 0.000 0.257 879 K C -1.186 175.432 176.600 0.030 0.000 0.939 879 K CA -0.299 56.011 56.287 0.038 0.000 0.809 879 K CB 1.801 34.319 32.500 0.029 0.000 1.121 879 K HN 0.381 nan 8.250 nan 0.000 0.425 880 T N 3.014 117.590 114.554 0.037 0.000 2.767 880 T HA 0.229 4.579 4.350 0.000 0.000 0.284 880 T C -1.022 173.693 174.700 0.026 0.000 0.973 880 T CA -0.630 61.477 62.100 0.011 0.000 0.996 880 T CB 0.923 69.780 68.868 -0.018 0.000 0.927 880 T HN 0.514 nan 8.240 nan 0.000 0.456 881 D N 2.172 122.581 120.400 0.015 0.000 2.163 881 D HA 0.601 5.241 4.640 0.000 0.000 0.248 881 D C -0.245 176.069 176.300 0.022 0.000 1.035 881 D CA -0.324 53.694 54.000 0.030 0.000 0.872 881 D CB 1.720 42.535 40.800 0.026 0.000 1.183 881 D HN 0.592 nan 8.370 nan 0.000 0.445 882 S N 0.592 116.330 115.700 0.064 0.000 2.541 882 S HA 0.746 5.216 4.470 0.000 0.000 0.271 882 S C -0.780 173.883 174.600 0.105 0.000 1.133 882 S CA -0.900 57.354 58.200 0.089 0.000 0.876 882 S CB 1.194 64.512 63.200 0.196 0.000 1.105 882 S HN 0.347 nan 8.310 nan 0.000 0.470 883 I N 1.820 122.440 120.570 0.083 0.000 2.478 883 I HA 0.551 4.721 4.170 0.000 0.000 0.287 883 I C -0.772 175.372 176.117 0.044 0.000 1.042 883 I CA -0.357 60.990 61.300 0.078 0.000 1.067 883 I CB 2.230 40.268 38.000 0.064 0.000 1.233 883 I HN 0.696 nan 8.210 nan 0.000 0.431 884 S N 6.009 121.725 115.700 0.026 0.000 2.548 884 S HA 0.578 5.048 4.470 0.000 0.000 0.276 884 S C -1.089 173.377 174.600 -0.223 0.000 1.129 884 S CA -0.516 57.572 58.200 -0.186 0.000 0.931 884 S CB 2.418 65.393 63.200 -0.376 0.000 1.068 884 S HN 0.443 nan 8.310 nan 0.000 0.480 885 L N 3.270 124.315 121.223 -0.298 0.000 2.295 885 L HA 0.756 5.096 4.340 0.000 0.000 0.285 885 L C -1.804 174.809 176.870 -0.428 0.000 1.035 885 L CA -0.102 54.639 54.840 -0.165 0.000 0.806 885 L CB 0.026 42.093 42.059 0.013 0.000 1.214 885 L HN 0.538 nan 8.230 nan 0.000 0.426 886 F N 4.244 124.239 119.950 0.074 0.000 2.508 886 F HA 0.850 5.377 4.527 0.000 0.000 0.325 886 F C 0.339 176.206 175.800 0.110 0.000 1.090 886 F CA -0.416 57.622 58.000 0.064 0.000 0.945 886 F CB 1.889 40.914 39.000 0.042 0.000 1.156 886 F HN 0.673 nan 8.300 nan 0.000 0.463 887 A N 1.229 124.233 122.820 0.308 0.000 2.475 887 A HA 0.931 5.251 4.320 0.000 0.000 0.301 887 A C -0.688 177.027 177.584 0.219 0.000 1.059 887 A CA -0.566 51.623 52.037 0.252 0.000 0.710 887 A CB 1.631 20.790 19.000 0.265 0.000 1.288 887 A HN 1.044 nan 8.150 nan 0.000 0.408 888 G N 0.245 109.138 108.800 0.155 0.000 2.719 888 G HA2 0.583 4.543 3.960 0.000 0.000 0.298 888 G HA3 0.583 4.543 3.960 0.000 0.000 0.298 888 G C -1.413 173.538 174.900 0.086 0.000 1.411 888 G CA -0.322 44.850 45.100 0.120 0.000 0.991 888 G HN 0.976 nan 8.290 nan 0.000 0.509 889 I N 0.963 121.581 120.570 0.080 0.000 2.608 889 I HA 0.777 4.947 4.170 0.000 0.000 0.295 889 I C -0.893 175.261 176.117 0.061 0.000 1.049 889 I CA -1.373 59.962 61.300 0.059 0.000 1.063 889 I CB 2.175 40.211 38.000 0.061 0.000 1.248 889 I HN 0.564 nan 8.210 nan 0.000 0.424 890 R N 6.024 126.546 120.500 0.036 0.000 2.451 890 R HA 0.350 4.690 4.340 0.000 0.000 0.307 890 R C -1.591 174.752 176.300 0.073 0.000 0.965 890 R CA -0.580 55.547 56.100 0.044 0.000 0.865 890 R CB 0.840 31.094 30.300 -0.077 0.000 1.174 890 R HN 0.664 nan 8.270 nan 0.000 0.455 891 H N 3.471 122.579 119.070 0.064 0.000 2.519 891 H HA 0.273 4.829 4.556 0.000 0.000 0.316 891 H C -1.122 174.268 175.328 0.103 0.000 1.065 891 H CA -0.292 55.792 56.048 0.061 0.000 1.264 891 H CB 1.220 31.014 29.762 0.053 0.000 1.413 891 H HN 0.664 nan 8.280 nan 0.000 0.465 892 D N 3.133 123.728 120.400 0.325 0.000 2.210 892 D HA 0.249 4.889 4.640 0.000 0.000 0.249 892 D C -0.256 176.252 176.300 0.346 0.000 1.078 892 D CA -0.422 53.758 54.000 0.301 0.000 0.875 892 D CB 1.515 42.397 40.800 0.137 0.000 1.175 892 D HN 0.567 nan 8.370 nan 0.000 0.440 893 A N 2.536 125.480 122.820 0.208 0.000 2.650 893 A HA 0.552 4.872 4.320 0.000 0.000 0.320 893 A C 1.233 178.873 177.584 0.093 0.000 1.466 893 A CA 0.229 52.339 52.037 0.122 0.000 1.099 893 A CB -0.344 18.679 19.000 0.039 0.000 1.136 893 A HN 0.692 nan 8.150 nan 0.000 0.532 894 G N 2.104 110.959 108.800 0.091 0.000 2.661 894 G HA2 -0.349 3.611 3.960 0.000 0.000 0.327 894 G HA3 -0.349 3.611 3.960 0.000 0.000 0.327 894 G C 0.476 175.412 174.900 0.061 0.000 1.320 894 G CA 0.805 45.941 45.100 0.060 0.000 0.997 894 G HN 0.615 nan 8.290 nan 0.000 0.543 895 D N 0.956 121.384 120.400 0.046 0.000 2.349 895 D HA 0.103 4.743 4.640 0.000 0.000 0.214 895 D C 2.287 178.616 176.300 0.047 0.000 1.063 895 D CA 0.666 54.693 54.000 0.046 0.000 0.847 895 D CB 0.205 41.023 40.800 0.031 0.000 0.933 895 D HN 0.593 nan 8.370 nan 0.000 0.513 896 I N -2.448 118.147 120.570 0.041 0.000 3.578 896 I HA 0.304 4.474 4.170 0.000 0.000 0.295 896 I C 0.698 176.820 176.117 0.009 0.000 1.280 896 I CA 0.368 61.680 61.300 0.020 0.000 1.347 896 I CB 0.330 38.334 38.000 0.005 0.000 1.051 896 I HN -0.116 nan 8.210 nan 0.000 0.460 897 G N 1.065 109.892 108.800 0.044 0.000 2.369 897 G HA2 0.269 4.229 3.960 0.000 0.000 0.293 897 G HA3 0.269 4.229 3.960 0.000 0.000 0.293 897 G C -1.733 173.204 174.900 0.062 0.000 1.301 897 G CA -0.304 44.781 45.100 -0.026 0.000 0.913 897 G HN 0.521 nan 8.290 nan 0.000 0.540 898 Y N -2.007 118.298 120.300 0.009 0.000 2.689 898 Y HA 0.844 5.394 4.550 0.000 0.000 0.333 898 Y C -1.070 174.841 175.900 0.018 0.000 1.208 898 Y CA -1.553 56.565 58.100 0.030 0.000 1.055 898 Y CB 1.347 39.825 38.460 0.031 0.000 1.304 898 Y HN 1.391 nan 8.280 nan 0.000 0.455 899 L N 0.912 122.289 121.223 0.257 0.000 2.362 899 L HA 0.796 5.136 4.340 0.000 0.000 0.271 899 L C -1.514 175.518 176.870 0.270 0.000 1.002 899 L CA -1.109 53.837 54.840 0.177 0.000 0.818 899 L CB 2.446 44.541 42.059 0.060 0.000 1.298 899 L HN 0.702 nan 8.230 nan 0.000 0.420 900 K N 2.753 123.286 120.400 0.222 0.000 2.292 900 K HA 0.743 5.063 4.320 0.000 0.000 0.257 900 K C -0.510 176.161 176.600 0.118 0.000 0.940 900 K CA -0.701 55.684 56.287 0.162 0.000 0.811 900 K CB 2.076 34.668 32.500 0.154 0.000 1.120 900 K HN 0.969 nan 8.250 nan 0.000 0.428 901 G N 2.991 111.856 108.800 0.109 0.000 2.379 901 G HA2 0.627 4.587 3.960 0.000 0.000 0.327 901 G HA3 0.627 4.587 3.960 0.000 0.000 0.327 901 G C -0.786 174.192 174.900 0.129 0.000 1.145 901 G CA -0.597 44.569 45.100 0.110 0.000 0.905 901 G HN 0.382 nan 8.290 nan 0.000 0.466 902 L N 1.267 122.582 121.223 0.155 0.000 2.381 902 L HA 0.709 5.049 4.340 0.000 0.000 0.268 902 L C -1.120 175.915 176.870 0.276 0.000 0.997 902 L CA -0.922 54.030 54.840 0.187 0.000 0.818 902 L CB 2.510 44.657 42.059 0.146 0.000 1.310 902 L HN 0.541 nan 8.230 nan 0.000 0.416 903 F N 1.632 121.649 119.950 0.112 0.000 2.619 903 F HA 0.736 5.263 4.527 0.000 0.000 0.308 903 F C -0.853 175.009 175.800 0.103 0.000 1.097 903 F CA -0.240 57.823 58.000 0.104 0.000 0.953 903 F CB 2.218 41.270 39.000 0.086 0.000 1.287 903 F HN 0.504 nan 8.300 nan 0.000 0.446 904 S N 4.098 119.238 115.700 -0.934 0.000 2.537 904 S HA 0.619 5.089 4.470 0.000 0.000 0.270 904 S C -2.173 171.874 174.600 -0.922 0.000 1.142 904 S CA -0.663 57.081 58.200 -0.761 0.000 0.870 904 S CB 1.733 64.666 63.200 -0.444 0.000 1.112 904 S HN 0.914 nan 8.310 nan 0.000 0.466 905 Y N 1.095 120.977 120.300 -0.697 0.000 2.354 905 Y HA 0.673 5.223 4.550 0.000 0.000 0.330 905 Y C -0.134 175.588 175.900 -0.297 0.000 1.011 905 Y CA -0.005 57.856 58.100 -0.399 0.000 1.099 905 Y CB 1.533 39.897 38.460 -0.160 0.000 1.179 905 Y HN 1.233 nan 8.280 nan 0.000 0.442 906 G N 5.260 113.764 108.800 -0.494 0.000 2.642 906 G HA2 0.655 4.615 3.960 0.000 0.000 0.293 906 G HA3 0.655 4.615 3.960 0.000 0.000 0.293 906 G C -1.614 173.099 174.900 -0.313 0.000 1.341 906 G CA -1.193 43.738 45.100 -0.281 0.000 0.916 906 G HN 0.470 nan 8.290 nan 0.000 0.474 907 R N -0.639 119.787 120.500 -0.124 0.000 2.732 907 R HA 0.550 4.890 4.340 0.000 0.000 0.278 907 R C -1.334 174.941 176.300 -0.041 0.000 0.976 907 R CA -0.670 55.353 56.100 -0.128 0.000 0.963 907 R CB 1.823 32.077 30.300 -0.077 0.000 1.150 907 R HN 0.759 nan 8.270 nan 0.000 0.478 908 Y N -1.904 118.275 120.300 -0.202 0.000 2.562 908 Y HA 0.628 5.178 4.550 0.000 0.000 0.345 908 Y C -1.101 174.674 175.900 -0.208 0.000 1.045 908 Y CA -1.239 56.683 58.100 -0.296 0.000 1.028 908 Y CB 1.915 39.969 38.460 -0.676 0.000 1.297 908 Y HN 0.427 nan 8.280 nan 0.000 0.463 909 K N 2.564 122.947 120.400 -0.028 0.000 2.507 909 K HA 0.464 4.784 4.320 0.000 0.000 0.252 909 K C -1.770 174.849 176.600 0.032 0.000 0.943 909 K CA -0.741 55.521 56.287 -0.043 0.000 0.808 909 K CB 0.938 33.413 32.500 -0.042 0.000 1.142 909 K HN 0.831 nan 8.250 nan 0.000 0.426 910 N N 1.455 120.181 118.700 0.043 0.000 2.424 910 N HA 0.251 4.991 4.740 0.000 0.000 0.271 910 N C -1.428 174.087 175.510 0.009 0.000 0.985 910 N CA -0.399 52.668 53.050 0.028 0.000 0.921 910 N CB 2.059 40.567 38.487 0.035 0.000 1.149 910 N HN 0.338 nan 8.380 nan 0.000 0.492 911 S N 2.033 117.738 115.700 0.009 0.000 2.433 911 S HA 0.514 4.984 4.470 0.000 0.000 0.310 911 S C -0.118 174.477 174.600 -0.007 0.000 1.097 911 S CA -0.521 57.690 58.200 0.018 0.000 1.103 911 S CB 0.460 63.673 63.200 0.023 0.000 0.992 911 S HN 0.315 nan 8.310 nan 0.000 0.469 912 I N 3.238 123.804 120.570 -0.007 0.000 2.441 912 I HA 0.413 4.583 4.170 0.000 0.000 0.295 912 I C 0.039 176.149 176.117 -0.011 0.000 0.994 912 I CA -0.122 61.125 61.300 -0.089 0.000 1.144 912 I CB 1.941 39.751 38.000 -0.317 0.000 1.314 912 I HN 0.604 nan 8.210 nan 0.000 0.445 913 S N 6.377 122.055 115.700 -0.038 0.000 2.500 913 S HA 0.878 5.348 4.470 0.000 0.000 0.301 913 S C -0.687 173.874 174.600 -0.066 0.000 1.092 913 S CA -1.096 57.094 58.200 -0.017 0.000 1.030 913 S CB 1.679 64.863 63.200 -0.027 0.000 1.031 913 S HN 0.549 nan 8.310 nan 0.000 0.483 914 R N 0.480 120.971 120.500 -0.015 0.000 2.502 914 R HA 0.560 4.900 4.340 0.000 0.000 0.300 914 R C -0.575 175.736 176.300 0.020 0.000 0.984 914 R CA -0.688 55.395 56.100 -0.030 0.000 0.882 914 R CB 1.267 31.564 30.300 -0.005 0.000 1.180 914 R HN 0.736 nan 8.270 nan 0.000 0.444 915 S N 0.973 116.652 115.700 -0.034 0.000 2.596 915 S HA -0.087 4.383 4.470 0.000 0.000 0.298 915 S C 0.604 175.253 174.600 0.083 0.000 1.255 915 S CA 0.157 58.406 58.200 0.082 0.000 1.083 915 S CB 1.187 64.404 63.200 0.028 0.000 0.837 915 S HN 0.760 nan 8.310 nan 0.000 0.499 916 T N 2.023 116.649 114.554 0.120 0.000 3.003 916 T HA 0.536 4.886 4.350 0.000 0.000 0.261 916 T C 0.677 175.417 174.700 0.067 0.000 1.003 916 T CA 0.542 62.692 62.100 0.083 0.000 0.917 916 T CB -0.408 68.517 68.868 0.096 0.000 1.084 916 T HN 1.076 nan 8.240 nan 0.000 0.522 917 G N 0.633 109.477 108.800 0.074 0.000 2.529 917 G HA2 0.526 4.486 3.960 0.000 0.000 0.238 917 G HA3 0.526 4.486 3.960 0.000 0.000 0.238 917 G C -1.357 173.572 174.900 0.048 0.000 1.207 917 G CA -0.036 45.093 45.100 0.050 0.000 0.928 917 G HN 0.313 nan 8.290 nan 0.000 0.495 918 A N -0.209 122.627 122.820 0.028 0.000 2.650 918 A HA 0.596 4.916 4.320 0.000 0.000 0.320 918 A C 0.824 178.411 177.584 0.004 0.000 1.466 918 A CA 1.619 53.669 52.037 0.021 0.000 1.099 918 A CB -1.423 17.585 19.000 0.012 0.000 1.136 918 A HN 2.574 nan 8.150 nan 0.000 0.532 919 D N 0.937 121.347 120.400 0.016 0.000 2.716 919 D HA -0.163 4.477 4.640 0.000 0.000 0.239 919 D C -0.234 175.954 176.300 -0.186 0.000 1.125 919 D CA 1.634 55.599 54.000 -0.058 0.000 0.681 919 D CB -2.078 38.694 40.800 -0.047 0.000 1.070 919 D HN 0.968 nan 8.370 nan 0.000 0.432 920 E N -0.844 119.279 120.200 -0.128 0.000 2.246 920 E HA 0.626 4.976 4.350 0.000 0.000 0.266 920 E C -0.651 175.966 176.600 0.028 0.000 0.880 920 E CA -0.625 55.700 56.400 -0.124 0.000 0.762 920 E CB 1.231 30.921 29.700 -0.015 0.000 1.180 920 E HN 0.747 nan 8.360 nan 0.000 0.416 921 H N 1.058 120.147 119.070 0.032 0.000 2.747 921 H HA 0.720 5.276 4.556 0.000 0.000 0.371 921 H C -0.877 174.486 175.328 0.058 0.000 1.161 921 H CA -1.505 54.566 56.048 0.039 0.000 1.167 921 H CB 1.990 31.771 29.762 0.031 0.000 1.732 921 H HN 0.487 nan 8.280 nan 0.000 0.544 922 A N 2.038 124.983 122.820 0.209 0.000 2.292 922 A HA 0.353 4.674 4.320 0.000 0.000 0.319 922 A C -0.449 177.245 177.584 0.184 0.000 1.206 922 A CA -0.901 51.245 52.037 0.183 0.000 0.835 922 A CB 0.600 19.720 19.000 0.200 0.000 1.164 922 A HN 0.671 nan 8.150 nan 0.000 0.505 923 E N 1.447 121.751 120.200 0.173 0.000 2.191 923 E HA 0.636 4.986 4.350 0.000 0.000 0.274 923 E C -0.180 176.548 176.600 0.212 0.000 0.948 923 E CA -0.606 55.891 56.400 0.162 0.000 0.802 923 E CB 1.996 31.770 29.700 0.123 0.000 1.137 923 E HN 0.766 nan 8.360 nan 0.000 0.397 924 G N 0.066 109.010 108.800 0.240 0.000 2.719 924 G HA2 0.437 4.397 3.960 0.000 0.000 0.298 924 G HA3 0.437 4.397 3.960 0.000 0.000 0.298 924 G C -1.189 173.843 174.900 0.220 0.000 1.411 924 G CA -0.485 44.811 45.100 0.326 0.000 0.991 924 G HN 0.308 nan 8.290 nan 0.000 0.509 925 S N -0.164 115.635 115.700 0.165 0.000 2.594 925 S HA 0.716 5.187 4.470 0.000 0.000 0.296 925 S C -1.143 173.461 174.600 0.007 0.000 1.124 925 S CA -0.574 57.666 58.200 0.068 0.000 1.011 925 S CB 1.641 64.880 63.200 0.065 0.000 1.016 925 S HN 1.194 nan 8.310 nan 0.000 0.485 926 V N 5.192 125.059 119.914 -0.080 0.000 2.841 926 V HA 0.625 4.745 4.120 0.000 0.000 0.310 926 V C -1.323 174.677 176.094 -0.157 0.000 1.090 926 V CA -0.753 61.467 62.300 -0.133 0.000 0.930 926 V CB 2.194 33.794 31.823 -0.371 0.000 1.014 926 V HN 0.992 nan 8.190 nan 0.000 0.425 927 N N 3.489 122.070 118.700 -0.198 0.000 2.417 927 N HA 0.865 5.605 4.740 0.000 0.000 0.300 927 N C -0.211 174.953 175.510 -0.576 0.000 1.102 927 N CA -0.212 52.617 53.050 -0.368 0.000 0.886 927 N CB 2.068 40.416 38.487 -0.233 0.000 1.203 927 N HN 0.985 nan 8.380 nan 0.000 0.496 928 G N -0.615 107.501 108.800 -1.139 0.000 2.727 928 G HA2 0.648 4.608 3.960 0.000 0.000 0.289 928 G HA3 0.648 4.608 3.960 0.000 0.000 0.289 928 G C -1.461 173.007 174.900 -0.720 0.000 1.418 928 G CA -0.417 44.069 45.100 -1.023 0.000 0.818 928 G HN 0.372 nan 8.290 nan 0.000 0.486 929 T N 0.139 114.502 114.554 -0.319 0.000 2.861 929 T HA 0.568 4.918 4.350 0.000 0.000 0.287 929 T C -1.378 173.261 174.700 -0.102 0.000 1.003 929 T CA -0.320 61.625 62.100 -0.258 0.000 0.977 929 T CB 1.756 70.461 68.868 -0.271 0.000 0.996 929 T HN 0.547 nan 8.240 nan 0.000 0.448 930 L N 3.577 124.716 121.223 -0.140 0.000 2.381 930 L HA 0.737 5.077 4.340 0.000 0.000 0.274 930 L C -1.206 175.518 176.870 -0.243 0.000 0.988 930 L CA -0.573 54.202 54.840 -0.108 0.000 0.824 930 L CB 1.394 43.451 42.059 -0.003 0.000 1.263 930 L HN 0.698 nan 8.230 nan 0.000 0.410 931 M N 4.118 123.612 119.600 -0.177 0.000 2.456 931 M HA 0.553 5.033 4.480 0.000 0.000 0.324 931 M C -0.950 175.266 176.300 -0.140 0.000 1.124 931 M CA -0.445 54.739 55.300 -0.194 0.000 0.959 931 M CB 2.195 34.775 32.600 -0.034 0.000 1.692 931 M HN 0.567 nan 8.290 nan 0.000 0.444 932 Q N 2.386 122.068 119.800 -0.197 0.000 2.365 932 Q HA 0.760 5.100 4.340 0.000 0.000 0.269 932 Q C -1.553 174.464 176.000 0.028 0.000 1.061 932 Q CA -0.695 55.074 55.803 -0.058 0.000 0.816 932 Q CB 3.262 31.976 28.738 -0.040 0.000 1.325 932 Q HN 0.607 nan 8.270 nan 0.000 0.446 933 L N 0.814 122.138 121.223 0.169 0.000 2.386 933 L HA 0.853 5.193 4.340 0.000 0.000 0.271 933 L C -0.478 176.502 176.870 0.184 0.000 0.993 933 L CA -0.675 54.308 54.840 0.238 0.000 0.819 933 L CB 2.132 44.365 42.059 0.289 0.000 1.294 933 L HN 0.782 nan 8.230 nan 0.000 0.414 934 G N 1.935 110.832 108.800 0.162 0.000 2.638 934 G HA2 0.772 4.732 3.960 0.000 0.000 0.302 934 G HA3 0.772 4.732 3.960 0.000 0.000 0.302 934 G C -1.782 173.181 174.900 0.106 0.000 1.365 934 G CA -0.416 44.756 45.100 0.121 0.000 0.987 934 G HN 0.706 nan 8.290 nan 0.000 0.495 935 A N 1.773 124.641 122.820 0.081 0.000 2.375 935 A HA 0.815 5.136 4.320 0.000 0.000 0.295 935 A C -0.920 176.696 177.584 0.053 0.000 1.066 935 A CA -0.432 51.645 52.037 0.066 0.000 0.722 935 A CB 1.000 20.029 19.000 0.049 0.000 1.206 935 A HN 0.681 nan 8.150 nan 0.000 0.435 936 L N 1.964 123.224 121.223 0.062 0.000 2.401 936 L HA 0.796 5.136 4.340 0.000 0.000 0.266 936 L C 0.477 177.362 176.870 0.024 0.000 0.991 936 L CA -0.830 54.038 54.840 0.047 0.000 0.818 936 L CB 2.639 44.746 42.059 0.080 0.000 1.321 936 L HN 0.811 nan 8.230 nan 0.000 0.413 937 G N 0.263 109.032 108.800 -0.052 0.000 2.416 937 G HA2 0.691 4.651 3.960 0.000 0.000 0.329 937 G HA3 0.691 4.651 3.960 0.000 0.000 0.329 937 G C -0.832 173.874 174.900 -0.324 0.000 1.173 937 G CA -0.557 44.442 45.100 -0.169 0.000 0.929 937 G HN 0.740 nan 8.290 nan 0.000 0.475 938 G N -0.439 107.880 108.800 -0.801 0.000 2.591 938 G HA2 0.716 4.676 3.960 0.000 0.000 0.306 938 G HA3 0.716 4.676 3.960 0.000 0.000 0.306 938 G C -0.453 174.032 174.900 -0.692 0.000 1.334 938 G CA -0.256 44.330 45.100 -0.857 0.000 0.981 938 G HN 1.393 nan 8.290 nan 0.000 0.491 939 V N -0.184 119.547 119.914 -0.304 0.000 2.966 939 V HA 0.678 4.798 4.120 0.000 0.000 0.317 939 V C -0.135 175.927 176.094 -0.054 0.000 1.070 939 V CA -1.232 60.975 62.300 -0.154 0.000 1.008 939 V CB 2.244 34.010 31.823 -0.096 0.000 1.070 939 V HN 0.582 nan 8.190 nan 0.000 0.457 940 N N 1.126 119.823 118.700 -0.004 0.000 2.610 940 N HA 0.302 5.042 4.740 0.000 0.000 0.307 940 N C -0.107 175.417 175.510 0.024 0.000 1.813 940 N CA 0.226 53.298 53.050 0.037 0.000 0.901 940 N CB 1.165 39.702 38.487 0.084 0.000 1.354 940 N HN 1.030 nan 8.380 nan 0.000 0.491 941 V N 1.791 121.711 119.914 0.011 0.000 2.509 941 V HA 0.141 4.261 4.120 0.000 0.000 0.297 941 V C -1.619 174.486 176.094 0.017 0.000 1.014 941 V CA -0.726 61.580 62.300 0.010 0.000 1.127 941 V CB -0.454 31.371 31.823 0.004 0.000 0.925 941 V HN 0.082 nan 8.190 nan 0.000 0.480 947 G N 1.699 110.514 108.800 0.025 0.000 3.586 947 G HA2 0.133 4.093 3.960 0.000 0.000 0.989 947 G HA3 0.133 4.093 3.960 0.000 0.000 0.989 947 G C -0.139 174.783 174.900 0.037 0.000 1.362 947 G CA 0.485 45.606 45.100 0.034 0.000 0.932 947 G HN 1.099 nan 8.290 nan 0.000 0.563 948 D N -0.904 119.525 120.400 0.048 0.000 2.425 948 D HA 0.438 5.078 4.640 0.000 0.000 0.240 948 D C -0.650 175.678 176.300 0.046 0.000 1.080 948 D CA -0.679 53.348 54.000 0.045 0.000 0.836 948 D CB 1.292 42.121 40.800 0.049 0.000 1.125 948 D HN 0.330 nan 8.370 nan 0.000 0.525 949 L N 4.492 125.736 121.223 0.035 0.000 2.262 949 L HA 0.466 4.806 4.340 0.000 0.000 0.288 949 L C -0.209 176.674 176.870 0.023 0.000 1.035 949 L CA -0.187 54.670 54.840 0.028 0.000 0.820 949 L CB 0.967 43.039 42.059 0.022 0.000 1.204 949 L HN 0.445 nan 8.230 nan 0.000 0.424 950 T N 2.366 116.933 114.554 0.022 0.000 2.795 950 T HA 0.683 5.033 4.350 0.000 0.000 0.282 950 T C -0.201 174.504 174.700 0.008 0.000 0.980 950 T CA -0.749 61.367 62.100 0.027 0.000 1.012 950 T CB 1.316 70.219 68.868 0.058 0.000 0.936 950 T HN 0.270 nan 8.240 nan 0.000 0.457 951 V N 3.061 122.967 119.914 -0.012 0.000 2.472 951 V HA 0.642 4.762 4.120 0.000 0.000 0.290 951 V C 0.092 176.155 176.094 -0.052 0.000 1.037 951 V CA -0.646 61.637 62.300 -0.029 0.000 0.908 951 V CB 1.287 33.088 31.823 -0.037 0.000 0.985 951 V HN 1.064 nan 8.190 nan 0.000 0.454 952 E N 2.143 122.321 120.200 -0.037 0.000 2.321 952 E HA 0.715 5.065 4.350 0.000 0.000 0.278 952 E C -0.720 175.863 176.600 -0.029 0.000 0.902 952 E CA -0.514 55.866 56.400 -0.035 0.000 0.758 952 E CB 2.383 32.100 29.700 0.028 0.000 1.213 952 E HN 0.918 nan 8.360 nan 0.000 0.426 953 G N 1.110 109.890 108.800 -0.034 0.000 2.733 953 G HA2 0.663 4.623 3.960 0.000 0.000 0.297 953 G HA3 0.663 4.623 3.960 0.000 0.000 0.297 953 G C -0.663 174.226 174.900 -0.017 0.000 1.452 953 G CA 0.048 45.132 45.100 -0.026 0.000 0.940 953 G HN 0.800 nan 8.290 nan 0.000 0.547 954 G N -0.725 108.071 108.800 -0.006 0.000 2.435 954 G HA2 0.585 4.545 3.960 0.000 0.000 0.228 954 G HA3 0.585 4.545 3.960 0.000 0.000 0.228 954 G C -1.721 173.187 174.900 0.014 0.000 1.198 954 G CA -0.555 44.547 45.100 0.005 0.000 0.948 954 G HN 0.967 nan 8.290 nan 0.000 0.487 955 L N 0.009 121.250 121.223 0.030 0.000 2.371 955 L HA 0.802 5.142 4.340 0.000 0.000 0.262 955 L C -0.220 176.691 176.870 0.068 0.000 1.006 955 L CA -0.970 53.897 54.840 0.046 0.000 0.818 955 L CB 2.524 44.612 42.059 0.049 0.000 1.354 955 L HN 0.562 nan 8.230 nan 0.000 0.415 956 R N 1.201 121.750 120.500 0.082 0.000 2.575 956 R HA 0.369 4.709 4.340 0.000 0.000 0.293 956 R C -2.099 174.297 176.300 0.159 0.000 0.983 956 R CA -0.609 55.553 56.100 0.103 0.000 0.887 956 R CB 2.018 32.353 30.300 0.058 0.000 1.184 956 R HN 0.576 nan 8.270 nan 0.000 0.445 957 Y N 3.412 123.736 120.300 0.041 0.000 2.331 957 Y HA 0.319 4.869 4.550 0.000 0.000 0.338 957 Y C -1.004 174.924 175.900 0.045 0.000 0.976 957 Y CA -0.685 57.442 58.100 0.044 0.000 1.137 957 Y CB 1.246 39.739 38.460 0.055 0.000 1.172 957 Y HN 0.518 nan 8.280 nan 0.000 0.478 958 D N 6.333 126.515 120.400 -0.364 0.000 2.280 958 D HA 0.238 4.878 4.640 0.000 0.000 0.236 958 D C -1.295 174.740 176.300 -0.442 0.000 1.082 958 D CA -0.225 53.610 54.000 -0.274 0.000 0.834 958 D CB 1.903 42.625 40.800 -0.130 0.000 1.100 958 D HN 0.425 nan 8.370 nan 0.000 0.486 959 L N 3.449 124.515 121.223 -0.261 0.000 2.298 959 L HA 0.463 4.803 4.340 0.000 0.000 0.284 959 L C -1.417 175.417 176.870 -0.061 0.000 1.013 959 L CA -0.729 54.019 54.840 -0.153 0.000 0.824 959 L CB 1.212 43.277 42.059 0.011 0.000 1.221 959 L HN 0.299 nan 8.230 nan 0.000 0.418 960 L N 5.718 126.927 121.223 -0.023 0.000 2.305 960 L HA 0.550 4.890 4.340 0.000 0.000 0.284 960 L C -0.875 176.003 176.870 0.013 0.000 1.013 960 L CA -0.293 54.535 54.840 -0.021 0.000 0.819 960 L CB 0.702 42.694 42.059 -0.110 0.000 1.227 960 L HN 0.502 nan 8.230 nan 0.000 0.417 961 K N 5.513 125.915 120.400 0.004 0.000 2.339 961 K HA 0.336 4.656 4.320 0.000 0.000 0.264 961 K C -1.161 175.424 176.600 -0.024 0.000 0.986 961 K CA -0.483 55.808 56.287 0.007 0.000 0.866 961 K CB 2.095 34.601 32.500 0.009 0.000 1.103 961 K HN 0.605 nan 8.250 nan 0.000 0.441 962 Q N 2.696 122.496 119.800 0.000 0.000 2.333 962 Q HA 0.158 4.498 4.340 0.000 0.000 0.267 962 Q C -0.962 175.039 176.000 0.001 0.000 1.012 962 Q CA -0.710 55.079 55.803 -0.024 0.000 0.824 962 Q CB 1.364 30.136 28.738 0.058 0.000 1.290 962 Q HN 0.417 nan 8.270 nan 0.000 0.449 963 D N 1.756 122.136 120.400 -0.033 0.000 2.368 963 D HA 0.207 4.847 4.640 0.000 0.000 0.240 963 D C -0.199 176.161 176.300 0.099 0.000 1.169 963 D CA 0.167 54.174 54.000 0.011 0.000 0.906 963 D CB 0.659 41.449 40.800 -0.016 0.000 1.187 963 D HN 0.683 nan 8.370 nan 0.000 0.435 964 A N 0.571 123.427 122.820 0.060 0.000 2.466 964 A HA 0.457 4.777 4.320 0.000 0.000 0.238 964 A C -0.278 177.387 177.584 0.135 0.000 1.074 964 A CA 0.102 52.158 52.037 0.032 0.000 0.774 964 A CB -0.302 18.658 19.000 -0.066 0.000 1.015 964 A HN 0.510 nan 8.150 nan 0.000 0.498 965 F N -1.982 117.900 119.950 -0.114 0.000 2.745 965 F HA 0.832 5.359 4.527 0.000 0.000 0.316 965 F C -0.433 175.293 175.800 -0.124 0.000 1.155 965 F CA -0.815 57.126 58.000 -0.098 0.000 0.937 965 F CB 1.166 40.115 39.000 -0.086 0.000 1.361 965 F HN 1.006 nan 8.300 nan 0.000 0.472 966 A N 0.508 123.327 122.820 -0.002 0.000 2.547 966 A HA 0.618 4.938 4.320 0.000 0.000 0.297 966 A C -1.553 176.123 177.584 0.153 0.000 1.056 966 A CA -0.844 51.143 52.037 -0.084 0.000 0.688 966 A CB 1.365 20.296 19.000 -0.115 0.000 1.282 966 A HN 0.798 nan 8.150 nan 0.000 0.400 967 E N 1.601 121.910 120.200 0.183 0.000 2.289 967 E HA 0.331 4.681 4.350 0.000 0.000 0.278 967 E C -0.265 176.422 176.600 0.145 0.000 1.032 967 E CA -0.351 56.190 56.400 0.236 0.000 0.854 967 E CB 1.010 30.894 29.700 0.306 0.000 1.046 967 E HN 0.605 nan 8.360 nan 0.000 0.409 968 K N 0.415 120.893 120.400 0.130 0.000 2.109 968 K HA 0.633 4.953 4.320 0.000 0.000 0.243 968 K C 0.858 177.516 176.600 0.097 0.000 1.006 968 K CA -0.440 55.902 56.287 0.092 0.000 0.917 968 K CB 0.859 33.403 32.500 0.073 0.000 1.081 968 K HN 0.571 nan 8.250 nan 0.000 0.468 969 G N -0.886 107.958 108.800 0.072 0.000 2.195 969 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 969 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 969 G C -0.030 174.908 174.900 0.062 0.000 0.984 969 G CA 0.367 45.506 45.100 0.064 0.000 0.633 969 G HN 0.782 nan 8.290 nan 0.000 0.525 970 S N -1.079 114.666 115.700 0.075 0.000 2.549 970 S HA 0.768 5.238 4.470 0.000 0.000 0.280 970 S C 1.004 175.643 174.600 0.066 0.000 1.109 970 S CA 0.535 58.779 58.200 0.072 0.000 0.905 970 S CB 1.588 64.848 63.200 0.099 0.000 1.081 970 S HN 1.563 nan 8.310 nan 0.000 0.477 971 A N 2.530 125.383 122.820 0.054 0.000 2.167 971 A HA 0.379 4.699 4.320 0.000 0.000 0.214 971 A C 1.223 178.843 177.584 0.060 0.000 1.151 971 A CA 1.301 53.367 52.037 0.047 0.000 0.735 971 A CB -0.699 18.322 19.000 0.035 0.000 0.802 971 A HN 1.509 nan 8.150 nan 0.000 0.467 972 L N -0.177 121.094 121.223 0.079 0.000 3.100 972 L HA 0.662 5.002 4.340 0.000 0.000 0.259 972 L C 0.725 177.685 176.870 0.151 0.000 1.316 972 L CA 0.067 54.970 54.840 0.105 0.000 0.992 972 L CB -0.759 41.355 42.059 0.093 0.000 1.390 972 L HN 0.402 nan 8.230 nan 0.000 0.550 973 G N -1.545 107.341 108.800 0.144 0.000 2.476 973 G HA2 0.439 4.399 3.960 0.000 0.000 0.269 973 G HA3 0.439 4.399 3.960 0.000 0.000 0.269 973 G C -0.979 174.052 174.900 0.220 0.000 1.195 973 G CA -0.510 44.702 45.100 0.187 0.000 0.843 973 G HN 0.577 nan 8.290 nan 0.000 0.545 974 W N 1.424 122.741 121.300 0.028 0.000 2.736 974 W HA 0.593 5.253 4.660 0.000 0.000 0.335 974 W C 0.281 176.701 176.519 -0.166 0.000 1.059 974 W CA -0.777 56.549 57.345 -0.032 0.000 1.226 974 W CB 2.164 31.646 29.460 0.037 0.000 1.416 974 W HN 0.709 nan 8.180 nan 0.000 0.505 975 S N 3.400 118.628 115.700 -0.787 0.000 2.568 975 S HA 0.951 5.421 4.470 0.000 0.000 0.302 975 S C -0.543 173.130 174.600 -1.545 0.000 1.082 975 S CA -0.654 56.981 58.200 -0.941 0.000 1.009 975 S CB 1.865 64.699 63.200 -0.609 0.000 1.069 975 S HN 0.922 nan 8.310 nan 0.000 0.500 976 G N 1.429 109.305 108.800 -1.540 0.000 2.682 976 G HA2 0.528 4.488 3.960 0.000 0.000 0.300 976 G HA3 0.528 4.488 3.960 0.000 0.000 0.300 976 G C -1.270 173.267 174.900 -0.606 0.000 1.391 976 G CA -0.885 43.538 45.100 -1.128 0.000 0.990 976 G HN 0.630 nan 8.290 nan 0.000 0.501 977 N N 0.221 118.733 118.700 -0.314 0.000 2.445 977 N HA 0.405 5.145 4.740 0.000 0.000 0.264 977 N C 1.048 176.543 175.510 -0.025 0.000 1.227 977 N CA -0.292 52.667 53.050 -0.152 0.000 0.963 977 N CB 1.288 39.710 38.487 -0.109 0.000 1.188 977 N HN 0.667 nan 8.380 nan 0.000 0.491 978 S N -0.049 115.647 115.700 -0.006 0.000 2.580 978 S HA 0.384 4.854 4.470 0.000 0.000 0.266 978 S C -0.150 174.481 174.600 0.051 0.000 1.354 978 S CA -0.492 57.729 58.200 0.035 0.000 1.008 978 S CB 0.446 63.656 63.200 0.016 0.000 0.898 978 S HN 0.497 nan 8.310 nan 0.000 0.555 979 L N 0.827 122.090 121.223 0.067 0.000 2.543 979 L HA 0.560 4.900 4.340 0.000 0.000 0.265 979 L C -0.836 176.082 176.870 0.080 0.000 0.945 979 L CA -0.018 54.875 54.840 0.089 0.000 0.869 979 L CB 2.082 44.219 42.059 0.130 0.000 1.294 979 L HN 0.859 nan 8.230 nan 0.000 0.405 980 T N 3.495 118.098 114.554 0.082 0.000 2.797 980 T HA 0.681 5.031 4.350 0.000 0.000 0.279 980 T C -1.182 173.583 174.700 0.109 0.000 0.991 980 T CA -0.252 61.897 62.100 0.083 0.000 0.979 980 T CB 1.317 70.229 68.868 0.072 0.000 0.943 980 T HN 0.629 nan 8.240 nan 0.000 0.444 981 E N 1.580 121.855 120.200 0.124 0.000 2.287 981 E HA 0.548 4.898 4.350 0.000 0.000 0.274 981 E C -0.716 175.923 176.600 0.065 0.000 0.896 981 E CA -0.542 55.941 56.400 0.140 0.000 0.788 981 E CB 1.087 30.947 29.700 0.266 0.000 1.244 981 E HN 0.722 nan 8.360 nan 0.000 0.408 982 G N 2.372 111.174 108.800 0.003 0.000 2.368 982 G HA2 0.561 4.521 3.960 0.000 0.000 0.320 982 G HA3 0.561 4.521 3.960 0.000 0.000 0.320 982 G C -0.819 173.965 174.900 -0.194 0.000 1.158 982 G CA -0.509 44.463 45.100 -0.212 0.000 0.912 982 G HN 0.383 nan 8.290 nan 0.000 0.456 983 T N 2.837 117.168 114.554 -0.371 0.000 2.840 983 T HA 0.320 4.670 4.350 0.000 0.000 0.287 983 T C -0.446 174.216 174.700 -0.063 0.000 0.991 983 T CA -0.431 61.587 62.100 -0.137 0.000 0.964 983 T CB 1.659 70.469 68.868 -0.096 0.000 0.954 983 T HN 0.356 nan 8.240 nan 0.000 0.438 984 L N 4.809 126.123 121.223 0.153 0.000 2.380 984 L HA 0.587 4.927 4.340 0.000 0.000 0.273 984 L C -0.719 176.197 176.870 0.076 0.000 1.138 984 L CA 0.087 55.044 54.840 0.196 0.000 0.832 984 L CB 0.744 42.919 42.059 0.195 0.000 1.124 984 L HN 0.449 nan 8.230 nan 0.000 0.454 985 V N 4.281 124.233 119.914 0.062 0.000 2.531 985 V HA 0.681 4.801 4.120 0.000 0.000 0.301 985 V C 0.412 176.516 176.094 0.017 0.000 1.034 985 V CA -0.567 61.743 62.300 0.018 0.000 0.865 985 V CB 1.385 33.207 31.823 -0.001 0.000 0.995 985 V HN 0.892 nan 8.190 nan 0.000 0.424 986 G N 4.157 112.956 108.800 -0.001 0.000 2.367 986 G HA2 0.763 4.723 3.960 0.000 0.000 0.314 986 G HA3 0.763 4.723 3.960 0.000 0.000 0.314 986 G C -1.141 173.748 174.900 -0.019 0.000 1.130 986 G CA -0.431 44.666 45.100 -0.005 0.000 0.864 986 G HN 0.572 nan 8.290 nan 0.000 0.486 987 L N 0.641 121.854 121.223 -0.016 0.000 2.434 987 L HA 0.858 5.198 4.340 0.000 0.000 0.260 987 L C -0.087 176.771 176.870 -0.021 0.000 0.983 987 L CA -0.890 53.936 54.840 -0.023 0.000 0.820 987 L CB 2.533 44.583 42.059 -0.016 0.000 1.361 987 L HN 0.802 nan 8.230 nan 0.000 0.410 988 A N 1.156 123.960 122.820 -0.025 0.000 2.583 988 A HA 0.884 5.205 4.320 0.000 0.000 0.298 988 A C -0.896 176.673 177.584 -0.024 0.000 1.055 988 A CA 0.120 52.143 52.037 -0.024 0.000 0.714 988 A CB 1.696 20.682 19.000 -0.024 0.000 1.277 988 A HN 0.971 nan 8.150 nan 0.000 0.406 989 G N -0.254 108.534 108.800 -0.021 0.000 2.489 989 G HA2 0.617 4.577 3.960 0.000 0.000 0.291 989 G HA3 0.617 4.577 3.960 0.000 0.000 0.291 989 G C -2.041 172.851 174.900 -0.014 0.000 1.487 989 G CA -0.574 44.514 45.100 -0.019 0.000 0.795 989 G HN 1.013 nan 8.290 nan 0.000 0.513 990 L N 0.367 121.585 121.223 -0.009 0.000 2.431 990 L HA 0.673 5.013 4.340 0.000 0.000 0.266 990 L C -0.543 176.328 176.870 0.001 0.000 0.978 990 L CA -0.890 53.949 54.840 -0.001 0.000 0.822 990 L CB 2.722 44.786 42.059 0.008 0.000 1.310 990 L HN 0.589 nan 8.230 nan 0.000 0.409 991 K N 3.327 123.728 120.400 0.001 0.000 2.507 991 K HA 0.492 4.812 4.320 0.000 0.000 0.252 991 K C -1.705 174.917 176.600 0.037 0.000 0.943 991 K CA -0.668 55.618 56.287 -0.002 0.000 0.808 991 K CB 2.031 34.481 32.500 -0.083 0.000 1.142 991 K HN 0.397 nan 8.250 nan 0.000 0.426 992 L N 3.859 125.135 121.223 0.088 0.000 2.371 992 L HA 0.376 4.716 4.340 0.000 0.000 0.262 992 L C -1.060 175.912 176.870 0.169 0.000 1.054 992 L CA 0.065 54.964 54.840 0.098 0.000 0.924 992 L CB 1.119 43.226 42.059 0.080 0.000 1.295 992 L HN 0.504 nan 8.230 nan 0.000 0.441 993 S N 2.878 118.685 115.700 0.178 0.000 2.510 993 S HA 0.345 4.815 4.470 0.000 0.000 0.279 993 S C -0.186 174.494 174.600 0.133 0.000 1.284 993 S CA -0.112 58.234 58.200 0.243 0.000 1.059 993 S CB 0.701 64.039 63.200 0.230 0.000 0.901 993 S HN 0.603 nan 8.310 nan 0.000 0.491 994 Q N 4.498 124.358 119.800 0.100 0.000 2.320 994 Q HA 0.396 4.736 4.340 0.000 0.000 0.268 994 Q C -2.764 173.252 176.000 0.028 0.000 1.023 994 Q CA -2.130 53.703 55.803 0.050 0.000 0.744 994 Q CB 1.388 30.143 28.738 0.029 0.000 1.246 994 Q HN 0.238 nan 8.270 nan 0.000 0.462 995 P HA 0.034 nan 4.420 nan 0.000 0.271 995 P C -0.241 177.057 177.300 -0.004 0.000 1.216 995 P CA 0.101 63.208 63.100 0.013 0.000 0.771 995 P CB 1.170 32.882 31.700 0.020 0.000 0.864 996 L N 1.486 122.697 121.223 -0.019 0.000 2.221 996 L HA 0.050 4.390 4.340 0.000 0.000 0.202 996 L C 1.529 178.390 176.870 -0.014 0.000 1.074 996 L CA 0.994 55.821 54.840 -0.021 0.000 0.795 996 L CB -0.477 41.561 42.059 -0.035 0.000 0.960 996 L HN 0.503 nan 8.230 nan 0.000 0.458 997 S N -2.083 113.607 115.700 -0.016 0.000 3.121 997 S HA 0.157 4.627 4.470 0.000 0.000 0.324 997 S C 0.133 174.727 174.600 -0.010 0.000 1.192 997 S CA -0.207 57.987 58.200 -0.011 0.000 0.937 997 S CB 0.474 63.667 63.200 -0.012 0.000 1.336 997 S HN 0.212 nan 8.310 nan 0.000 0.664 998 D N 0.341 120.736 120.400 -0.008 0.000 2.312 998 D HA 0.010 4.650 4.640 0.000 0.000 0.211 998 D C 0.706 176.996 176.300 -0.017 0.000 0.964 998 D CA 0.585 54.580 54.000 -0.008 0.000 0.877 998 D CB -0.195 40.603 40.800 -0.004 0.000 0.924 998 D HN 0.368 nan 8.370 nan 0.000 0.515 999 K N -0.473 119.911 120.400 -0.026 0.000 2.536 999 K HA 0.718 5.038 4.320 0.000 0.000 0.203 999 K C 0.308 176.863 176.600 -0.075 0.000 1.063 999 K CA -0.127 56.132 56.287 -0.046 0.000 1.063 999 K CB 0.943 33.421 32.500 -0.036 0.000 0.843 999 K HN 0.458 nan 8.250 nan 0.000 0.521 1000 A N -0.177 122.607 122.820 -0.060 0.000 2.605 1000 A HA 0.776 5.097 4.320 0.000 0.000 0.294 1000 A C -1.653 175.893 177.584 -0.063 0.000 1.062 1000 A CA -0.575 51.413 52.037 -0.082 0.000 0.682 1000 A CB 1.884 20.828 19.000 -0.093 0.000 1.278 1000 A HN 0.420 nan 8.150 nan 0.000 0.410 1001 V N 1.765 121.624 119.914 -0.092 0.000 2.971 1001 V HA 0.823 4.943 4.120 0.000 0.000 0.309 1001 V C -1.832 174.098 176.094 -0.273 0.000 1.130 1001 V CA -0.592 61.655 62.300 -0.090 0.000 0.964 1001 V CB 1.869 33.715 31.823 0.039 0.000 1.029 1001 V HN 1.601 nan 8.190 nan 0.000 0.427 1002 L N 6.705 127.765 121.223 -0.271 0.000 2.362 1002 L HA 0.892 5.232 4.340 0.000 0.000 0.275 1002 L C -1.360 175.306 176.870 -0.340 0.000 0.998 1002 L CA -0.059 54.534 54.840 -0.413 0.000 0.820 1002 L CB 1.677 43.621 42.059 -0.192 0.000 1.270 1002 L HN 0.619 nan 8.230 nan 0.000 0.415 1003 F N 2.903 122.873 119.950 0.033 0.000 2.563 1003 F HA 0.947 5.474 4.527 0.000 0.000 0.316 1003 F C -0.026 175.797 175.800 0.038 0.000 1.076 1003 F CA -1.006 57.014 58.000 0.033 0.000 0.921 1003 F CB 1.130 40.151 39.000 0.035 0.000 1.209 1003 F HN 0.624 nan 8.300 nan 0.000 0.462 1004 A N 0.996 123.968 122.820 0.255 0.000 2.325 1004 A HA 0.850 5.170 4.320 0.000 0.000 0.333 1004 A C -0.405 177.277 177.584 0.163 0.000 1.155 1004 A CA -0.439 51.705 52.037 0.179 0.000 0.814 1004 A CB 0.828 19.895 19.000 0.111 0.000 1.206 1004 A HN 0.985 nan 8.150 nan 0.000 0.482 1005 T N -1.191 113.438 114.554 0.125 0.000 2.893 1005 T HA 0.797 5.147 4.350 0.000 0.000 0.293 1005 T C -0.549 174.180 174.700 0.048 0.000 1.027 1005 T CA -0.099 62.041 62.100 0.067 0.000 0.988 1005 T CB 1.677 70.571 68.868 0.043 0.000 1.043 1005 T HN 1.781 nan 8.240 nan 0.000 0.461 1006 A N 1.366 124.203 122.820 0.028 0.000 2.393 1006 A HA 1.019 5.339 4.320 0.000 0.000 0.306 1006 A C -0.003 177.581 177.584 -0.000 0.000 1.050 1006 A CA -0.534 51.514 52.037 0.019 0.000 0.724 1006 A CB 1.638 20.653 19.000 0.024 0.000 1.248 1006 A HN 1.548 nan 8.150 nan 0.000 0.424 1007 G N -0.516 108.277 108.800 -0.012 0.000 2.684 1007 G HA2 0.630 4.590 3.960 0.000 0.000 0.290 1007 G HA3 0.630 4.590 3.960 0.000 0.000 0.290 1007 G C -1.862 173.017 174.900 -0.036 0.000 1.425 1007 G CA -0.489 44.595 45.100 -0.026 0.000 0.822 1007 G HN 1.133 nan 8.290 nan 0.000 0.482 1008 V N -0.179 119.710 119.914 -0.041 0.000 2.876 1008 V HA 0.829 4.949 4.120 0.000 0.000 0.312 1008 V C -0.715 175.343 176.094 -0.059 0.000 1.085 1008 V CA -0.587 61.685 62.300 -0.047 0.000 0.945 1008 V CB 2.073 33.876 31.823 -0.033 0.000 1.017 1008 V HN 1.031 nan 8.190 nan 0.000 0.428 1009 E N 3.717 123.872 120.200 -0.075 0.000 2.381 1009 E HA 0.691 5.041 4.350 0.000 0.000 0.286 1009 E C -1.269 175.274 176.600 -0.095 0.000 0.960 1009 E CA -0.776 55.571 56.400 -0.087 0.000 0.793 1009 E CB 2.042 31.672 29.700 -0.116 0.000 1.225 1009 E HN 0.652 nan 8.360 nan 0.000 0.420 1010 R N 3.096 123.551 120.500 -0.075 0.000 2.563 1010 R HA 0.215 4.555 4.340 0.000 0.000 0.262 1010 R C -1.590 174.681 176.300 -0.049 0.000 1.128 1010 R CA -0.655 55.405 56.100 -0.066 0.000 0.969 1010 R CB 1.107 31.376 30.300 -0.050 0.000 1.251 1010 R HN 0.569 nan 8.270 nan 0.000 0.442 1011 D N 4.379 124.751 120.400 -0.047 0.000 2.424 1011 D HA 0.103 4.743 4.640 0.000 0.000 0.244 1011 D C 1.094 177.380 176.300 -0.025 0.000 1.134 1011 D CA 0.080 54.060 54.000 -0.032 0.000 0.881 1011 D CB 1.151 41.930 40.800 -0.034 0.000 1.191 1011 D HN 0.465 nan 8.370 nan 0.000 0.445 1012 L N 1.467 122.685 121.223 -0.007 0.000 2.529 1012 L HA 0.057 4.397 4.340 0.000 0.000 0.223 1012 L C 0.975 177.846 176.870 0.001 0.000 1.113 1012 L CA 0.195 55.033 54.840 -0.002 0.000 0.861 1012 L CB -0.282 41.786 42.059 0.014 0.000 1.012 1012 L HN 0.407 nan 8.230 nan 0.000 0.461 1013 N N -0.511 118.191 118.700 0.002 0.000 3.387 1013 N HA 0.174 4.914 4.740 0.000 0.000 0.322 1013 N C -0.124 175.372 175.510 -0.023 0.000 1.588 1013 N CA -0.271 52.779 53.050 -0.000 0.000 0.778 1013 N CB 0.619 39.123 38.487 0.028 0.000 1.883 1013 N HN -0.158 nan 8.380 nan 0.000 0.628 1014 G N -0.540 108.243 108.800 -0.028 0.000 2.442 1014 G HA2 0.361 4.321 3.960 0.000 0.000 0.249 1014 G HA3 0.361 4.321 3.960 0.000 0.000 0.249 1014 G C -0.401 174.431 174.900 -0.113 0.000 1.263 1014 G CA -0.410 44.654 45.100 -0.060 0.000 0.846 1014 G HN 0.620 nan 8.290 nan 0.000 0.555 1015 R N 1.811 122.201 120.500 -0.183 0.000 2.547 1015 R HA 0.162 4.502 4.340 0.000 0.000 0.280 1015 R C -1.553 174.439 176.300 -0.514 0.000 1.630 1015 R CA -0.537 55.337 56.100 -0.377 0.000 1.470 1015 R CB 0.597 30.707 30.300 -0.317 0.000 1.178 1015 R HN 0.492 nan 8.270 nan 0.000 0.591 1016 D N 1.880 122.021 120.400 -0.433 0.000 2.349 1016 D HA 0.126 4.766 4.640 0.000 0.000 0.232 1016 D C -0.489 175.659 176.300 -0.253 0.000 1.071 1016 D CA -0.261 53.561 54.000 -0.296 0.000 0.832 1016 D CB 0.833 41.567 40.800 -0.109 0.000 1.086 1016 D HN 0.429 nan 8.370 nan 0.000 0.504 1017 Y N 1.139 121.422 120.300 -0.028 0.000 2.636 1017 Y HA 0.184 4.734 4.550 0.000 0.000 0.260 1017 Y C 0.794 176.710 175.900 0.028 0.000 1.177 1017 Y CA -0.500 57.596 58.100 -0.007 0.000 1.209 1017 Y CB 0.047 38.479 38.460 -0.046 0.000 1.166 1017 Y HN 0.144 nan 8.280 nan 0.000 0.531 1018 T N 2.755 117.394 114.554 0.141 0.000 2.799 1018 T HA 0.293 4.643 4.350 0.000 0.000 0.296 1018 T C 0.301 175.113 174.700 0.188 0.000 0.947 1018 T CA -0.200 61.983 62.100 0.138 0.000 1.141 1018 T CB 0.234 69.148 68.868 0.076 0.000 0.891 1018 T HN 0.152 nan 8.240 nan 0.000 0.533 1019 V N 2.676 122.749 119.914 0.266 0.000 2.546 1019 V HA 0.477 4.597 4.120 0.000 0.000 0.284 1019 V C 0.494 176.765 176.094 0.295 0.000 1.050 1019 V CA -0.769 61.700 62.300 0.283 0.000 0.981 1019 V CB 0.927 32.972 31.823 0.372 0.000 0.990 1019 V HN 0.761 nan 8.190 nan 0.000 0.474 1020 T N 4.955 119.602 114.554 0.155 0.000 2.834 1020 T HA 0.579 4.929 4.350 0.000 0.000 0.298 1020 T C 0.486 175.145 174.700 -0.068 0.000 0.966 1020 T CA 0.745 62.895 62.100 0.083 0.000 1.141 1020 T CB 0.535 69.415 68.868 0.021 0.000 0.905 1020 T HN 1.321 nan 8.240 nan 0.000 0.535 1040 H N -0.912 118.140 119.070 -0.030 0.000 2.747 1040 H HA 0.651 5.207 4.556 0.000 0.000 0.371 1040 H C -0.087 175.194 175.328 -0.079 0.000 1.161 1040 H CA -0.352 55.672 56.048 -0.039 0.000 1.167 1040 H CB 1.881 31.630 29.762 -0.021 0.000 1.732 1040 H HN 0.127 nan 8.280 nan 0.000 0.544 1041 T N 3.693 118.271 114.554 0.039 0.000 2.799 1041 T HA 0.194 4.544 4.350 0.000 0.000 0.296 1041 T C 0.246 174.919 174.700 -0.044 0.000 0.947 1041 T CA -0.519 61.569 62.100 -0.020 0.000 1.141 1041 T CB -0.141 68.718 68.868 -0.015 0.000 0.891 1041 T HN 0.460 nan 8.240 nan 0.000 0.533 1042 R N 3.620 124.049 120.500 -0.118 0.000 2.474 1042 R HA 0.565 4.905 4.340 0.000 0.000 0.295 1042 R C -0.864 175.372 176.300 -0.107 0.000 0.980 1042 R CA -0.899 55.112 56.100 -0.149 0.000 0.934 1042 R CB 0.938 31.064 30.300 -0.289 0.000 1.101 1042 R HN 0.464 nan 8.270 nan 0.000 0.469 1043 L N 2.663 123.841 121.223 -0.075 0.000 2.292 1043 L HA 0.460 4.800 4.340 0.000 0.000 0.284 1043 L C -0.464 176.366 176.870 -0.067 0.000 1.065 1043 L CA -1.188 53.626 54.840 -0.044 0.000 0.806 1043 L CB 1.706 43.766 42.059 0.002 0.000 1.175 1043 L HN 0.389 nan 8.230 nan 0.000 0.431 1044 V N 2.296 122.175 119.914 -0.059 0.000 2.487 1044 V HA 0.700 4.820 4.120 0.000 0.000 0.298 1044 V C 0.134 176.224 176.094 -0.007 0.000 1.028 1044 V CA -0.488 61.772 62.300 -0.066 0.000 0.860 1044 V CB 1.608 33.373 31.823 -0.097 0.000 0.991 1044 V HN 0.908 nan 8.190 nan 0.000 0.427 1045 A N 3.315 126.159 122.820 0.041 0.000 2.330 1045 A HA 1.053 5.373 4.320 0.000 0.000 0.329 1045 A C 0.139 177.759 177.584 0.060 0.000 1.135 1045 A CA -0.078 51.999 52.037 0.067 0.000 0.817 1045 A CB 1.914 20.977 19.000 0.105 0.000 1.269 1045 A HN 1.337 nan 8.150 nan 0.000 0.469 1046 G N -0.695 108.155 108.800 0.083 0.000 2.623 1046 G HA2 0.577 4.537 3.960 0.000 0.000 0.290 1046 G HA3 0.577 4.537 3.960 0.000 0.000 0.290 1046 G C -1.777 173.221 174.900 0.164 0.000 1.437 1046 G CA -0.546 44.611 45.100 0.094 0.000 0.798 1046 G HN 0.744 nan 8.290 nan 0.000 0.488 1047 L N -0.390 120.956 121.223 0.206 0.000 2.393 1047 L HA 0.899 5.239 4.340 0.000 0.000 0.260 1047 L C 0.401 177.395 176.870 0.206 0.000 1.002 1047 L CA -0.765 54.194 54.840 0.197 0.000 0.818 1047 L CB 2.595 44.757 42.059 0.171 0.000 1.369 1047 L HN 0.997 nan 8.230 nan 0.000 0.412 1048 G N 0.678 109.532 108.800 0.090 0.000 2.649 1048 G HA2 0.824 4.784 3.960 0.000 0.000 0.290 1048 G HA3 0.824 4.784 3.960 0.000 0.000 0.290 1048 G C -2.127 172.409 174.900 -0.606 0.000 1.426 1048 G CA -0.157 44.899 45.100 -0.074 0.000 0.794 1048 G HN 0.813 nan 8.290 nan 0.000 0.483 1049 A N 0.464 122.942 122.820 -0.570 0.000 2.511 1049 A HA 0.612 4.932 4.320 0.000 0.000 0.292 1049 A C -1.632 175.792 177.584 -0.267 0.000 1.045 1049 A CA -0.636 51.090 52.037 -0.517 0.000 0.870 1049 A CB 1.128 19.968 19.000 -0.267 0.000 1.361 1049 A HN 0.528 nan 8.150 nan 0.000 0.396 1050 D N 1.067 121.345 120.400 -0.204 0.000 2.210 1050 D HA 0.485 5.125 4.640 0.000 0.000 0.249 1050 D C 0.109 176.309 176.300 -0.167 0.000 1.078 1050 D CA 0.106 54.050 54.000 -0.093 0.000 0.875 1050 D CB 2.160 42.978 40.800 0.029 0.000 1.175 1050 D HN 0.859 nan 8.370 nan 0.000 0.440 1051 V N -0.383 119.373 119.914 -0.262 0.000 2.588 1051 V HA 0.479 4.599 4.120 0.000 0.000 0.304 1051 V C -0.712 175.090 176.094 -0.486 0.000 1.042 1051 V CA -0.874 61.206 62.300 -0.368 0.000 0.877 1051 V CB 2.110 33.664 31.823 -0.448 0.000 0.996 1051 V HN 0.315 nan 8.190 nan 0.000 0.425 1052 E N 4.201 124.215 120.200 -0.311 0.000 2.129 1052 E HA 0.294 4.644 4.350 0.000 0.000 0.283 1052 E C -0.104 176.385 176.600 -0.185 0.000 1.080 1052 E CA -0.036 56.233 56.400 -0.219 0.000 0.867 1052 E CB 1.137 30.779 29.700 -0.097 0.000 1.056 1052 E HN 0.817 nan 8.360 nan 0.000 0.404 1053 F N 1.508 121.502 119.950 0.073 0.000 2.456 1053 F HA 0.130 4.657 4.527 0.000 0.000 0.298 1053 F C 1.549 177.402 175.800 0.088 0.000 1.104 1053 F CA 0.986 59.032 58.000 0.076 0.000 1.435 1053 F CB 0.017 39.073 39.000 0.093 0.000 1.078 1053 F HN 0.620 nan 8.300 nan 0.000 0.546 1054 G N -1.246 107.714 108.800 0.267 0.000 2.539 1054 G HA2 0.342 4.302 3.960 0.000 0.000 0.686 1054 G HA3 0.342 4.302 3.960 0.000 0.000 0.686 1054 G C 0.186 175.238 174.900 0.253 0.000 1.258 1054 G CA -0.083 45.130 45.100 0.188 0.000 0.846 1054 G HN 0.945 nan 8.290 nan 0.000 0.647 1055 N N -1.493 117.303 118.700 0.160 0.000 2.747 1055 N HA 0.331 5.071 4.740 0.000 0.000 0.249 1055 N C 2.181 177.755 175.510 0.108 0.000 1.107 1055 N CA 1.893 55.048 53.050 0.176 0.000 0.707 1055 N CB -1.398 37.255 38.487 0.276 0.000 1.054 1055 N HN 3.091 nan 8.380 nan 0.000 0.555 1056 G N -2.850 105.877 108.800 -0.122 0.000 2.279 1056 G HA2 -0.224 3.736 3.960 0.000 0.000 0.223 1056 G HA3 -0.224 3.736 3.960 0.000 0.000 0.223 1056 G C 0.171 174.728 174.900 -0.573 0.000 1.015 1056 G CA 0.320 45.045 45.100 -0.625 0.000 0.621 1056 G HN 1.350 nan 8.290 nan 0.000 0.506 1057 W N 3.555 124.855 121.300 0.001 0.000 2.266 1057 W HA 0.590 5.250 4.660 0.000 0.000 0.317 1057 W C 0.669 177.236 176.519 0.080 0.000 1.310 1057 W CA 0.035 57.463 57.345 0.139 0.000 1.207 1057 W CB 0.573 30.200 29.460 0.278 0.000 1.199 1057 W HN 0.439 nan 8.180 nan 0.000 0.544 1058 N N 1.709 120.551 118.700 0.237 0.000 2.381 1058 N HA 0.788 5.528 4.740 0.000 0.000 0.294 1058 N C -0.556 175.004 175.510 0.083 0.000 1.216 1058 N CA -0.709 52.344 53.050 0.005 0.000 0.803 1058 N CB 2.059 40.490 38.487 -0.094 0.000 1.372 1058 N HN 0.494 nan 8.380 nan 0.000 0.500 1059 G N -0.632 108.070 108.800 -0.164 0.000 2.714 1059 G HA2 0.707 4.667 3.960 0.000 0.000 0.292 1059 G HA3 0.707 4.667 3.960 0.000 0.000 0.292 1059 G C -1.709 173.153 174.900 -0.063 0.000 1.308 1059 G CA -0.624 44.494 45.100 0.029 0.000 0.964 1059 G HN 0.523 nan 8.290 nan 0.000 0.484 1060 L N -0.357 120.871 121.223 0.009 0.000 2.611 1060 L HA 0.713 5.053 4.340 0.000 0.000 0.260 1060 L C -0.703 176.187 176.870 0.034 0.000 0.924 1060 L CA -0.206 54.630 54.840 -0.006 0.000 0.901 1060 L CB 2.044 44.091 42.059 -0.020 0.000 1.369 1060 L HN 1.033 nan 8.230 nan 0.000 0.415 1061 A N 4.701 127.542 122.820 0.034 0.000 2.381 1061 A HA 0.918 5.238 4.320 0.000 0.000 0.299 1061 A C -1.000 176.643 177.584 0.099 0.000 1.049 1061 A CA -0.570 51.502 52.037 0.059 0.000 0.715 1061 A CB 1.422 20.443 19.000 0.036 0.000 1.222 1061 A HN 0.641 nan 8.150 nan 0.000 0.428 1062 R N 0.960 121.541 120.500 0.135 0.000 2.574 1062 R HA 0.535 4.875 4.340 0.000 0.000 0.288 1062 R C -2.000 174.420 176.300 0.201 0.000 1.004 1062 R CA -0.538 55.667 56.100 0.175 0.000 0.895 1062 R CB 2.265 32.665 30.300 0.166 0.000 1.191 1062 R HN 0.793 nan 8.270 nan 0.000 0.444 1063 Y N 0.524 120.879 120.300 0.093 0.000 2.499 1063 Y HA 0.609 5.159 4.550 0.000 0.000 0.347 1063 Y C -1.214 174.748 175.900 0.103 0.000 0.987 1063 Y CA -0.457 57.699 58.100 0.093 0.000 1.044 1063 Y CB 2.479 40.990 38.460 0.085 0.000 1.245 1063 Y HN 0.502 nan 8.280 nan 0.000 0.461 1064 S N 4.218 119.267 115.700 -1.084 0.000 2.543 1064 S HA 0.416 4.886 4.470 0.000 0.000 0.271 1064 S C -2.459 171.701 174.600 -0.732 0.000 1.148 1064 S CA -0.472 57.355 58.200 -0.622 0.000 0.914 1064 S CB 0.735 63.758 63.200 -0.294 0.000 1.096 1064 S HN 0.604 nan 8.310 nan 0.000 0.471 1065 Y N 3.107 123.143 120.300 -0.439 0.000 2.341 1065 Y HA 0.719 5.269 4.550 0.000 0.000 0.338 1065 Y C -0.398 175.404 175.900 -0.164 0.000 0.965 1065 Y CA -0.651 57.278 58.100 -0.285 0.000 1.108 1065 Y CB 1.312 39.689 38.460 -0.139 0.000 1.180 1065 Y HN 0.762 nan 8.280 nan 0.000 0.458 1066 A N 4.010 126.353 122.820 -0.795 0.000 2.292 1066 A HA 0.814 5.134 4.320 0.000 0.000 0.319 1066 A C -0.221 176.892 177.584 -0.785 0.000 1.206 1066 A CA -0.080 51.617 52.037 -0.566 0.000 0.835 1066 A CB 0.403 19.249 19.000 -0.258 0.000 1.164 1066 A HN 1.092 nan 8.150 nan 0.000 0.505 1067 G N 0.820 109.385 108.800 -0.392 0.000 2.643 1067 G HA2 0.604 4.564 3.960 0.000 0.000 0.305 1067 G HA3 0.604 4.564 3.960 0.000 0.000 0.305 1067 G C -0.396 174.479 174.900 -0.042 0.000 1.387 1067 G CA 0.229 45.245 45.100 -0.140 0.000 0.982 1067 G HN 1.409 nan 8.290 nan 0.000 0.501 1068 S N 0.459 116.164 115.700 0.008 0.000 2.740 1068 S HA 0.705 5.175 4.470 0.000 0.000 0.300 1068 S C -0.134 174.478 174.600 0.021 0.000 1.147 1068 S CA -1.036 57.160 58.200 -0.007 0.000 0.871 1068 S CB 1.502 64.664 63.200 -0.063 0.000 1.173 1068 S HN 0.987 nan 8.310 nan 0.000 0.510 1069 K N 0.342 120.737 120.400 -0.008 0.000 2.484 1069 K HA 0.126 4.446 4.320 0.000 0.000 0.280 1069 K C -0.158 176.419 176.600 -0.039 0.000 1.013 1069 K CA 0.314 56.590 56.287 -0.019 0.000 1.029 1069 K CB -0.308 32.175 32.500 -0.027 0.000 0.902 1069 K HN 0.704 nan 8.250 nan 0.000 0.481 1070 Q N -0.263 119.558 119.800 0.034 0.000 2.481 1070 Q HA -0.281 4.059 4.340 0.000 0.000 0.258 1070 Q C -1.464 174.655 176.000 0.199 0.000 0.961 1070 Q CA 1.364 57.229 55.803 0.102 0.000 1.121 1070 Q CB -1.551 27.240 28.738 0.089 0.000 1.503 1070 Q HN 0.722 nan 8.270 nan 0.000 0.544 1071 Y N -1.407 118.862 120.300 -0.051 0.000 2.479 1071 Y HA 0.622 5.172 4.550 0.000 0.000 0.338 1071 Y C -0.357 175.427 175.900 -0.192 0.000 1.055 1071 Y CA 0.025 58.007 58.100 -0.196 0.000 1.023 1071 Y CB 2.106 40.286 38.460 -0.467 0.000 1.287 1071 Y HN -0.000 nan 8.280 nan 0.000 0.447 1072 G N 3.913 112.340 108.800 -0.622 0.000 2.734 1072 G HA2 0.401 4.361 3.960 0.000 0.000 0.293 1072 G HA3 0.401 4.361 3.960 0.000 0.000 0.293 1072 G C -2.404 172.111 174.900 -0.641 0.000 1.422 1072 G CA -0.951 43.870 45.100 -0.465 0.000 1.177 1072 G HN 0.686 nan 8.290 nan 0.000 0.565 1073 N N 0.076 118.362 118.700 -0.689 0.000 2.371 1073 N HA 0.485 5.225 4.740 0.000 0.000 0.291 1073 N C -1.138 174.198 175.510 -0.290 0.000 1.053 1073 N CA -0.685 52.128 53.050 -0.396 0.000 0.870 1073 N CB 1.220 39.505 38.487 -0.337 0.000 1.503 1073 N HN 0.536 nan 8.380 nan 0.000 0.485 1074 H N 0.751 119.856 119.070 0.057 0.000 2.604 1074 H HA 0.413 4.969 4.556 0.000 0.000 0.306 1074 H C -0.458 174.876 175.328 0.010 0.000 1.075 1074 H CA -0.174 55.958 56.048 0.140 0.000 1.357 1074 H CB 1.226 31.178 29.762 0.317 0.000 1.426 1074 H HN 0.218 nan 8.280 nan 0.000 0.470 1075 S N 2.392 118.058 115.700 -0.056 0.000 2.473 1075 S HA 0.704 5.174 4.470 0.000 0.000 0.307 1075 S C 0.109 174.686 174.600 -0.038 0.000 1.094 1075 S CA -0.554 57.618 58.200 -0.048 0.000 1.070 1075 S CB 0.685 63.822 63.200 -0.104 0.000 1.019 1075 S HN 0.876 nan 8.310 nan 0.000 0.480 1076 G N 2.436 111.293 108.800 0.095 0.000 2.630 1076 G HA2 0.785 4.745 3.960 0.000 0.000 0.296 1076 G HA3 0.785 4.745 3.960 0.000 0.000 0.296 1076 G C -1.394 173.566 174.900 0.101 0.000 1.285 1076 G CA -0.659 44.543 45.100 0.169 0.000 0.958 1076 G HN 0.655 nan 8.290 nan 0.000 0.479 1077 R N -0.484 120.079 120.500 0.106 0.000 2.647 1077 R HA 0.424 4.764 4.340 0.000 0.000 0.260 1077 R C -2.074 174.272 176.300 0.077 0.000 1.154 1077 R CA -0.411 55.733 56.100 0.074 0.000 1.029 1077 R CB 2.269 32.604 30.300 0.058 0.000 1.262 1077 R HN 0.431 nan 8.270 nan 0.000 0.437 1078 V N 2.085 122.038 119.914 0.064 0.000 2.531 1078 V HA 0.744 4.864 4.120 0.000 0.000 0.301 1078 V C 0.137 176.267 176.094 0.061 0.000 1.034 1078 V CA -0.678 61.661 62.300 0.065 0.000 0.865 1078 V CB 1.977 33.838 31.823 0.063 0.000 0.995 1078 V HN 0.871 nan 8.190 nan 0.000 0.424 1079 G N 2.874 111.712 108.800 0.062 0.000 2.617 1079 G HA2 0.678 4.638 3.960 0.000 0.000 0.306 1079 G HA3 0.678 4.638 3.960 0.000 0.000 0.306 1079 G C -1.506 173.454 174.900 0.100 0.000 1.360 1079 G CA -0.541 44.597 45.100 0.063 0.000 0.983 1079 G HN 0.530 nan 8.290 nan 0.000 0.496 1080 V N 0.579 120.574 119.914 0.134 0.000 2.628 1080 V HA 0.935 5.055 4.120 0.000 0.000 0.306 1080 V C 0.611 176.842 176.094 0.227 0.000 1.045 1080 V CA -0.184 62.247 62.300 0.219 0.000 0.905 1080 V CB 1.898 33.860 31.823 0.232 0.000 0.997 1080 V HN 1.100 nan 8.190 nan 0.000 0.436 1081 G N 1.898 110.863 108.800 0.274 0.000 2.659 1081 G HA2 0.620 4.580 3.960 0.000 0.000 0.296 1081 G HA3 0.620 4.580 3.960 0.000 0.000 0.296 1081 G C -2.352 172.600 174.900 0.087 0.000 1.369 1081 G CA -0.492 44.693 45.100 0.143 0.000 0.937 1081 G HN 0.544 nan 8.290 nan 0.000 0.485 1082 Y N 0.982 121.115 120.300 -0.278 0.000 2.331 1082 Y HA 0.585 5.135 4.550 0.000 0.000 0.326 1082 Y C -0.046 175.507 175.900 -0.578 0.000 1.020 1082 Y CA -0.973 56.730 58.100 -0.661 0.000 1.136 1082 Y CB 1.689 39.472 38.460 -1.128 0.000 1.157 1082 Y HN 0.574 nan 8.280 nan 0.000 0.444 1083 R N 6.685 126.574 120.500 -1.018 0.000 2.202 1083 R HA 0.485 4.825 4.340 0.000 0.000 0.334 1083 R C -1.098 174.657 176.300 -0.908 0.000 1.036 1083 R CA -0.321 55.370 56.100 -0.683 0.000 0.878 1083 R CB -0.899 29.152 30.300 -0.414 0.000 1.067 1083 R HN 0.617 nan 8.270 nan 0.000 0.457 1084 F N 0.000 119.763 119.950 -0.311 0.000 2.286 1084 F HA 0.000 4.527 4.527 0.000 0.000 0.279 1084 F CA 0.000 57.914 58.000 -0.144 0.000 1.383 1084 F CB 0.000 39.008 39.000 0.014 0.000 1.145 1084 F HN 0.000 nan 8.300 nan 0.000 0.574