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 1uyo_1_X DATA FIRST_RESID 785 DATA SEQUENCE LAATVYADST AAHADXQGRR LKAVSDGLDH XXTGLRVIAQ TQQDGGTWEX DATA SEQUENCE XXVEGKXRGS TQTVGIAAKT GENTTAAATL GXGRSTWSEN SANAKTDSIS DATA SEQUENCE LFAGIRHDAG DIGYLKGLFS YGRYKNSISR STGADEHAEG SVNGTLXQLG DATA SEQUENCE ALGGVNVPXX XTGDLTVEGG LRYDLLKQDA FAEKGSALGW SGNSLTEGTL DATA SEQUENCE VGLAGLKLSQ PLSDKAVLFA TAGVERDLNG RDYTVTGXXX XXXXXXXXXX DATA SEQUENCE XXNXPHTRLV AGLGADVEFG NGWNGLARYS YAGSKQYGNH SGRVGVGYRF 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 785 L HA 0.000 nan 4.340 nan 0.000 0.249 785 L C 0.000 176.922 176.870 0.086 0.000 1.165 785 L CA 0.000 54.878 54.840 0.063 0.000 0.813 785 L CB 0.000 42.094 42.059 0.058 0.000 0.961 786 A N 1.693 124.572 122.820 0.098 0.000 2.587 786 A HA 0.780 5.100 4.320 0.000 0.000 0.233 786 A C 1.356 179.059 177.584 0.199 0.000 1.049 786 A CA 1.160 53.273 52.037 0.125 0.000 0.754 786 A CB 0.521 19.592 19.000 0.117 0.000 0.977 786 A HN 2.986 nan 8.150 nan 0.000 0.509 787 A N 1.129 124.091 122.820 0.235 0.000 2.399 787 A HA 0.068 4.388 4.320 0.000 0.000 0.213 787 A C 1.581 179.313 177.584 0.246 0.000 2.833 787 A CA 0.971 53.240 52.037 0.388 0.000 1.515 787 A CB -1.287 17.846 19.000 0.221 0.000 0.489 787 A HN 0.834 nan 8.150 nan 0.000 0.514 788 T N 0.132 114.764 114.554 0.129 0.000 2.624 788 T HA -0.224 4.126 4.350 0.000 0.000 0.268 788 T C 1.864 176.555 174.700 -0.015 0.000 1.041 788 T CA 2.382 64.520 62.100 0.065 0.000 1.159 788 T CB -0.629 68.287 68.868 0.080 0.000 0.863 788 T HN 0.848 nan 8.240 nan 0.000 0.434 789 V N 0.206 120.086 119.914 -0.056 0.000 2.252 789 V HA -0.249 3.871 4.120 0.000 0.000 0.249 789 V C 2.013 177.897 176.094 -0.351 0.000 1.056 789 V CA 1.815 63.968 62.300 -0.245 0.000 1.022 789 V CB -0.707 30.980 31.823 -0.227 0.000 0.641 789 V HN 0.544 nan 8.190 nan 0.000 0.445 790 Y N 1.029 121.276 120.300 -0.087 0.000 1.956 790 Y HA -0.299 4.251 4.550 0.000 0.000 0.258 790 Y C 2.692 178.530 175.900 -0.104 0.000 1.152 790 Y CA 2.490 60.539 58.100 -0.084 0.000 1.093 790 Y CB -1.662 36.819 38.460 0.034 0.000 0.945 790 Y HN 0.315 nan 8.280 nan 0.000 0.488 791 A N 0.074 122.981 122.820 0.145 0.000 1.915 791 A HA -0.299 4.021 4.320 0.000 0.000 0.220 791 A C 1.990 179.520 177.584 -0.090 0.000 1.198 791 A CA 2.481 54.565 52.037 0.078 0.000 0.647 791 A CB -1.036 18.005 19.000 0.068 0.000 0.825 791 A HN 0.536 nan 8.150 nan 0.000 0.456 792 D N -0.418 119.818 120.400 -0.274 0.000 2.084 792 D HA -0.112 4.528 4.640 0.000 0.000 0.196 792 D C 2.623 178.404 176.300 -0.866 0.000 0.985 792 D CA 1.963 55.592 54.000 -0.618 0.000 0.826 792 D CB -0.487 39.817 40.800 -0.827 0.000 0.978 792 D HN 0.589 nan 8.370 nan 0.000 0.456 793 S N -0.128 115.046 115.700 -0.876 0.000 2.353 793 S HA -0.199 4.271 4.470 0.000 0.000 0.222 793 S C 2.133 176.535 174.600 -0.331 0.000 1.035 793 S CA 1.990 59.817 58.200 -0.623 0.000 1.025 793 S CB -1.147 61.799 63.200 -0.424 0.000 0.902 793 S HN 0.140 nan 8.310 nan 0.000 0.440 794 T N 2.673 117.078 114.554 -0.248 0.000 2.699 794 T HA -0.053 4.297 4.350 0.000 0.000 0.268 794 T C 2.109 176.715 174.700 -0.155 0.000 1.036 794 T CA 1.688 63.648 62.100 -0.234 0.000 1.147 794 T CB -0.827 67.935 68.868 -0.176 0.000 0.862 794 T HN 0.678 nan 8.240 nan 0.000 0.446 795 A N 0.845 123.657 122.820 -0.014 0.000 1.970 795 A HA 0.420 4.740 4.320 0.000 0.000 0.216 795 A C 2.588 180.155 177.584 -0.027 0.000 1.170 795 A CA 1.353 53.450 52.037 0.101 0.000 0.645 795 A CB -0.811 18.238 19.000 0.081 0.000 0.816 795 A HN 0.487 nan 8.150 nan 0.000 0.447 796 A N -1.081 121.677 122.820 -0.104 0.000 1.930 796 A HA -0.173 4.147 4.320 0.000 0.000 0.217 796 A C 2.085 179.667 177.584 -0.004 0.000 1.175 796 A CA 1.589 53.604 52.037 -0.038 0.000 0.627 796 A CB -0.926 18.065 19.000 -0.015 0.000 0.815 796 A HN 0.762 nan 8.150 nan 0.000 0.443 797 H N 0.018 119.005 119.070 -0.139 0.000 2.321 797 H HA -0.097 4.459 4.556 0.000 0.000 0.300 797 H C 2.322 177.559 175.328 -0.153 0.000 1.087 797 H CA 1.581 57.529 56.048 -0.166 0.000 1.319 797 H CB -0.147 29.433 29.762 -0.304 0.000 1.379 797 H HN 0.406 nan 8.280 nan 0.000 0.501 798 A N 0.974 123.609 122.820 -0.308 0.000 1.884 798 A HA -0.227 4.093 4.320 0.000 0.000 0.219 798 A C 1.462 178.930 177.584 -0.192 0.000 1.197 798 A CA 1.550 53.422 52.037 -0.275 0.000 0.637 798 A CB -0.948 18.020 19.000 -0.053 0.000 0.827 798 A HN 0.690 nan 8.150 nan 0.000 0.450 802 G N 1.329 110.082 108.800 -0.078 0.000 2.469 802 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 802 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 802 G C 1.349 176.228 174.900 -0.035 0.000 1.150 802 G CA 1.068 46.145 45.100 -0.038 0.000 0.763 802 G HN 0.264 nan 8.290 nan 0.000 0.561 803 R N -0.051 120.419 120.500 -0.050 0.000 2.120 803 R HA -0.017 4.323 4.340 0.000 0.000 0.234 803 R C 2.848 179.101 176.300 -0.078 0.000 1.123 803 R CA 1.058 57.125 56.100 -0.055 0.000 0.975 803 R CB -0.129 30.141 30.300 -0.050 0.000 0.866 803 R HN 0.275 nan 8.270 nan 0.000 0.446 804 R N -0.018 120.432 120.500 -0.083 0.000 2.081 804 R HA -0.138 4.202 4.340 0.000 0.000 0.235 804 R C 2.163 178.274 176.300 -0.316 0.000 1.131 804 R CA 1.084 57.065 56.100 -0.198 0.000 0.960 804 R CB -0.450 29.773 30.300 -0.128 0.000 0.856 804 R HN 0.088 nan 8.270 nan 0.000 0.436 805 L N 1.182 122.319 121.223 -0.142 0.000 2.079 805 L HA -0.211 4.129 4.340 0.000 0.000 0.210 805 L C 1.759 178.567 176.870 -0.103 0.000 1.081 805 L CA 1.800 56.587 54.840 -0.090 0.000 0.752 805 L CB -0.270 41.824 42.059 0.059 0.000 0.896 805 L HN 0.028 nan 8.230 nan 0.000 0.433 806 K N -0.709 119.641 120.400 -0.083 0.000 2.103 806 K HA -0.097 4.223 4.320 0.000 0.000 0.207 806 K C 2.053 178.607 176.600 -0.076 0.000 1.048 806 K CA 1.266 57.516 56.287 -0.061 0.000 0.930 806 K CB -0.666 31.805 32.500 -0.049 0.000 0.716 806 K HN 0.412 nan 8.250 nan 0.000 0.444 807 A N 1.318 124.070 122.820 -0.113 0.000 1.841 807 A HA -0.157 4.163 4.320 0.000 0.000 0.216 807 A C 2.500 180.014 177.584 -0.116 0.000 1.199 807 A CA 2.084 54.054 52.037 -0.113 0.000 0.621 807 A CB -0.967 17.942 19.000 -0.151 0.000 0.835 807 A HN 0.044 nan 8.150 nan 0.000 0.445 808 V N -0.003 119.806 119.914 -0.176 0.000 2.317 808 V HA -0.291 3.829 4.120 0.000 0.000 0.251 808 V C 2.793 178.855 176.094 -0.053 0.000 1.065 808 V CA 2.524 64.752 62.300 -0.119 0.000 1.049 808 V CB -1.156 30.599 31.823 -0.113 0.000 0.651 808 V HN 0.681 nan 8.190 nan 0.000 0.450 809 S N -0.783 114.889 115.700 -0.046 0.000 2.351 809 S HA -0.285 4.185 4.470 0.000 0.000 0.220 809 S C 1.891 176.460 174.600 -0.052 0.000 1.035 809 S CA 1.835 60.019 58.200 -0.027 0.000 1.031 809 S CB -0.566 62.626 63.200 -0.013 0.000 0.928 809 S HN 0.666 nan 8.310 nan 0.000 0.433 810 D N 0.655 121.019 120.400 -0.060 0.000 2.355 810 D HA -0.182 4.459 4.640 0.000 0.000 0.192 810 D C 2.059 178.321 176.300 -0.063 0.000 1.014 810 D CA 1.728 55.687 54.000 -0.068 0.000 0.862 810 D CB -1.233 39.538 40.800 -0.049 0.000 0.986 810 D HN 0.557 nan 8.370 nan 0.000 0.456 811 G N 0.570 109.343 108.800 -0.046 0.000 2.606 811 G HA2 -0.279 3.681 3.960 0.000 0.000 0.223 811 G HA3 -0.279 3.681 3.960 0.000 0.000 0.223 811 G C 1.906 176.784 174.900 -0.038 0.000 1.106 811 G CA 1.242 46.322 45.100 -0.033 0.000 0.745 811 G HN 0.331 nan 8.290 nan 0.000 0.597 812 L N -0.174 121.018 121.223 -0.052 0.000 2.023 812 L HA 0.023 4.363 4.340 0.000 0.000 0.205 812 L C 2.589 179.394 176.870 -0.107 0.000 1.073 812 L CA 1.064 55.863 54.840 -0.068 0.000 0.745 812 L CB -0.531 41.485 42.059 -0.072 0.000 0.900 812 L HN 0.003 nan 8.230 nan 0.000 0.435 813 D N -0.015 120.296 120.400 -0.148 0.000 2.126 813 D HA -0.204 4.436 4.640 0.000 0.000 0.190 813 D C 1.380 177.598 176.300 -0.136 0.000 1.001 813 D CA 1.536 55.416 54.000 -0.200 0.000 0.841 813 D CB -0.877 39.805 40.800 -0.195 0.000 0.949 813 D HN 0.515 nan 8.370 nan 0.000 0.446 818 G N 2.443 111.219 108.800 -0.041 0.000 3.078 818 G HA2 0.485 4.445 3.960 0.000 0.000 0.163 818 G HA3 0.485 4.445 3.960 0.000 0.000 0.163 818 G C 0.355 175.260 174.900 0.009 0.000 1.894 818 G CA -0.935 44.160 45.100 -0.007 0.000 0.951 818 G HN 0.917 nan 8.290 nan 0.000 0.446 819 L N 1.498 122.745 121.223 0.040 0.000 3.574 819 L HA -0.124 4.216 4.340 0.000 0.000 0.416 819 L C 0.375 177.249 176.870 0.006 0.000 1.112 819 L CA 1.141 56.004 54.840 0.039 0.000 0.745 819 L CB -0.480 41.635 42.059 0.093 0.000 1.110 819 L HN 0.608 nan 8.230 nan 0.000 0.747 820 R N 3.224 123.723 120.500 -0.002 0.000 2.352 820 R HA 0.451 4.791 4.340 0.000 0.000 0.304 820 R C -0.880 175.415 176.300 -0.008 0.000 1.104 820 R CA -0.798 55.295 56.100 -0.011 0.000 0.991 820 R CB 0.505 30.803 30.300 -0.003 0.000 1.140 820 R HN 0.216 nan 8.270 nan 0.000 0.540 821 V N 5.569 125.474 119.914 -0.014 0.000 2.599 821 V HA 0.127 4.247 4.120 0.000 0.000 0.300 821 V C 0.941 177.019 176.094 -0.027 0.000 1.034 821 V CA 0.140 62.429 62.300 -0.017 0.000 1.115 821 V CB 0.208 32.017 31.823 -0.023 0.000 0.934 821 V HN 0.808 nan 8.190 nan 0.000 0.485 822 I N 2.255 122.813 120.570 -0.020 0.000 3.074 822 I HA 0.995 5.165 4.170 0.000 0.000 0.310 822 I C -0.566 175.542 176.117 -0.015 0.000 1.153 822 I CA -1.001 60.287 61.300 -0.020 0.000 0.993 822 I CB 2.474 40.473 38.000 -0.002 0.000 1.237 822 I HN 0.626 nan 8.210 nan 0.000 0.443 823 A N 3.970 126.784 122.820 -0.010 0.000 2.408 823 A HA 0.720 5.040 4.320 0.000 0.000 0.295 823 A C -1.097 176.496 177.584 0.015 0.000 1.040 823 A CA -0.425 51.612 52.037 0.001 0.000 0.707 823 A CB 1.781 20.778 19.000 -0.005 0.000 1.235 823 A HN 0.829 nan 8.150 nan 0.000 0.418 824 Q N 0.109 119.918 119.800 0.015 0.000 2.458 824 Q HA 0.786 5.126 4.340 0.000 0.000 0.282 824 Q C -0.636 175.378 176.000 0.024 0.000 1.106 824 Q CA -0.655 55.160 55.803 0.020 0.000 0.814 824 Q CB 2.619 31.360 28.738 0.005 0.000 1.425 824 Q HN 0.823 nan 8.270 nan 0.000 0.437 825 T N -1.032 113.540 114.554 0.030 0.000 2.887 825 T HA 0.554 4.904 4.350 0.000 0.000 0.288 825 T C -1.063 173.658 174.700 0.035 0.000 1.021 825 T CA -0.903 61.217 62.100 0.032 0.000 1.000 825 T CB 1.734 70.624 68.868 0.037 0.000 1.034 825 T HN 0.522 nan 8.240 nan 0.000 0.467 826 Q N 1.332 121.153 119.800 0.034 0.000 2.290 826 Q HA 0.447 4.787 4.340 0.000 0.000 0.269 826 Q C -1.552 174.479 176.000 0.051 0.000 1.016 826 Q CA -0.639 55.187 55.803 0.039 0.000 0.754 826 Q CB 1.655 30.401 28.738 0.014 0.000 1.247 826 Q HN 0.591 nan 8.270 nan 0.000 0.451 827 Q N 2.706 122.546 119.800 0.067 0.000 2.347 827 Q HA 0.326 4.666 4.340 0.000 0.000 0.262 827 Q C -1.463 174.594 176.000 0.094 0.000 0.980 827 Q CA -0.126 55.722 55.803 0.075 0.000 0.867 827 Q CB 1.428 30.210 28.738 0.073 0.000 1.242 827 Q HN 0.547 nan 8.270 nan 0.000 0.453 828 D N 2.002 122.454 120.400 0.087 0.000 2.163 828 D HA 0.606 5.246 4.640 0.000 0.000 0.248 828 D C -0.414 175.953 176.300 0.113 0.000 1.035 828 D CA -0.429 53.630 54.000 0.098 0.000 0.872 828 D CB 1.921 42.762 40.800 0.068 0.000 1.183 828 D HN 0.625 nan 8.370 nan 0.000 0.445 829 G N 0.200 109.091 108.800 0.152 0.000 2.744 829 G HA2 0.558 4.518 3.960 0.000 0.000 0.286 829 G HA3 0.558 4.518 3.960 0.000 0.000 0.286 829 G C -0.509 174.503 174.900 0.185 0.000 1.497 829 G CA -0.674 44.520 45.100 0.157 0.000 1.070 829 G HN 0.506 nan 8.290 nan 0.000 0.539 830 G N 0.076 108.949 108.800 0.122 0.000 2.630 830 G HA2 0.886 4.846 3.960 0.000 0.000 0.296 830 G HA3 0.886 4.846 3.960 0.000 0.000 0.296 830 G C -0.434 174.509 174.900 0.072 0.000 1.285 830 G CA -0.225 44.930 45.100 0.091 0.000 0.958 830 G HN 1.150 nan 8.290 nan 0.000 0.479 831 T N -4.557 110.032 114.554 0.057 0.000 2.906 831 T HA 0.514 4.864 4.350 0.000 0.000 0.295 831 T C 0.566 175.284 174.700 0.030 0.000 1.061 831 T CA 0.359 62.471 62.100 0.020 0.000 1.000 831 T CB 1.268 70.150 68.868 0.024 0.000 1.103 831 T HN 1.378 nan 8.240 nan 0.000 0.486 832 W N -0.384 120.926 121.300 0.017 0.000 2.850 832 W HA 0.696 5.356 4.660 0.000 0.000 0.260 832 W C 1.158 177.703 176.519 0.045 0.000 1.129 832 W CA 0.678 58.060 57.345 0.062 0.000 1.587 832 W CB -0.939 28.612 29.460 0.152 0.000 1.041 832 W HN 1.311 nan 8.180 nan 0.000 0.614 838 E N 3.738 123.916 120.200 -0.036 0.000 2.287 838 E HA 0.655 5.005 4.350 0.000 0.000 0.274 838 E C 0.115 176.639 176.600 -0.128 0.000 0.896 838 E CA -0.031 56.337 56.400 -0.054 0.000 0.788 838 E CB 2.061 31.734 29.700 -0.044 0.000 1.244 838 E HN 1.300 nan 8.360 nan 0.000 0.408 839 G N 3.215 111.932 108.800 -0.139 0.000 2.539 839 G HA2 0.397 4.357 3.960 0.000 0.000 0.258 839 G HA3 0.397 4.357 3.960 0.000 0.000 0.258 839 G C -0.359 174.333 174.900 -0.347 0.000 1.202 839 G CA -0.072 44.827 45.100 -0.334 0.000 0.851 839 G HN 0.414 nan 8.290 nan 0.000 0.556 843 G N 0.875 109.721 108.800 0.077 0.000 2.638 843 G HA2 0.535 4.495 3.960 0.000 0.000 0.302 843 G HA3 0.535 4.495 3.960 0.000 0.000 0.302 843 G C -1.540 173.400 174.900 0.067 0.000 1.365 843 G CA -0.188 44.958 45.100 0.076 0.000 0.987 843 G HN 0.700 nan 8.290 nan 0.000 0.495 844 S N 0.037 115.774 115.700 0.061 0.000 2.594 844 S HA 0.807 5.277 4.470 0.000 0.000 0.296 844 S C -0.390 174.244 174.600 0.057 0.000 1.124 844 S CA -0.091 58.142 58.200 0.054 0.000 1.011 844 S CB 1.853 65.080 63.200 0.045 0.000 1.016 844 S HN 1.509 nan 8.310 nan 0.000 0.485 845 T N 1.993 116.580 114.554 0.055 0.000 2.881 845 T HA 0.589 4.939 4.350 0.000 0.000 0.290 845 T C -1.033 173.697 174.700 0.050 0.000 1.000 845 T CA -0.819 61.318 62.100 0.062 0.000 0.978 845 T CB 1.614 70.527 68.868 0.075 0.000 0.997 845 T HN 0.597 nan 8.240 nan 0.000 0.443 846 Q N 1.599 121.431 119.800 0.053 0.000 2.227 846 Q HA 0.656 4.996 4.340 0.000 0.000 0.245 846 Q C -0.243 175.791 176.000 0.056 0.000 0.926 846 Q CA -0.521 55.310 55.803 0.047 0.000 0.895 846 Q CB 1.758 30.522 28.738 0.043 0.000 1.230 846 Q HN 0.938 nan 8.270 nan 0.000 0.450 847 T N -0.986 113.595 114.554 0.045 0.000 3.578 847 T HA 0.470 4.820 4.350 0.000 0.000 0.343 847 T C -1.561 173.160 174.700 0.036 0.000 1.126 847 T CA -0.626 61.503 62.100 0.049 0.000 1.092 847 T CB 0.531 69.409 68.868 0.017 0.000 1.160 847 T HN 0.326 nan 8.240 nan 0.000 0.469 848 V N 2.401 122.344 119.914 0.049 0.000 2.531 848 V HA 1.045 5.165 4.120 0.000 0.000 0.301 848 V C 0.547 176.669 176.094 0.047 0.000 1.034 848 V CA -0.217 62.104 62.300 0.035 0.000 0.865 848 V CB 1.045 32.885 31.823 0.028 0.000 0.995 848 V HN 1.286 nan 8.190 nan 0.000 0.424 849 G N 2.798 111.617 108.800 0.032 0.000 2.682 849 G HA2 0.779 4.739 3.960 0.000 0.000 0.290 849 G HA3 0.779 4.739 3.960 0.000 0.000 0.290 849 G C -1.816 173.097 174.900 0.022 0.000 1.425 849 G CA -0.666 44.458 45.100 0.040 0.000 0.807 849 G HN 0.983 nan 8.290 nan 0.000 0.482 850 I N -0.927 119.660 120.570 0.027 0.000 2.892 850 I HA 0.771 4.941 4.170 0.000 0.000 0.306 850 I C -0.632 175.497 176.117 0.020 0.000 1.078 850 I CA -1.493 59.817 61.300 0.018 0.000 1.032 850 I CB 2.323 40.333 38.000 0.016 0.000 1.229 850 I HN 0.788 nan 8.210 nan 0.000 0.435 851 A N 6.046 128.874 122.820 0.013 0.000 3.216 851 A HA 0.742 5.062 4.320 0.000 0.000 0.321 851 A C -0.247 177.342 177.584 0.008 0.000 1.042 851 A CA -0.309 51.733 52.037 0.009 0.000 0.838 851 A CB 0.177 19.177 19.000 -0.000 0.000 1.136 851 A HN 0.887 nan 8.150 nan 0.000 0.483 852 A N 1.505 124.333 122.820 0.013 0.000 2.492 852 A HA 0.413 4.733 4.320 0.000 0.000 0.254 852 A C 0.491 178.078 177.584 0.005 0.000 1.091 852 A CA 0.053 52.098 52.037 0.013 0.000 0.768 852 A CB 0.028 19.037 19.000 0.016 0.000 1.028 852 A HN 0.627 nan 8.150 nan 0.000 0.498 853 K N 3.044 123.445 120.400 0.002 0.000 2.184 853 K HA 0.147 4.467 4.320 0.000 0.000 0.259 853 K C 0.834 177.433 176.600 -0.002 0.000 1.119 853 K CA 0.305 56.591 56.287 -0.002 0.000 0.991 853 K CB -0.032 32.465 32.500 -0.006 0.000 1.522 853 K HN 0.794 nan 8.250 nan 0.000 0.405 854 T N -0.231 114.321 114.554 -0.003 0.000 3.215 854 T HA 0.216 4.566 4.350 0.000 0.000 0.254 854 T C 0.797 175.490 174.700 -0.011 0.000 1.149 854 T CA 0.078 62.174 62.100 -0.007 0.000 1.042 854 T CB 0.119 68.979 68.868 -0.012 0.000 0.966 854 T HN 0.604 nan 8.240 nan 0.000 0.534 855 G N 0.375 109.171 108.800 -0.006 0.000 2.345 855 G HA2 0.260 4.220 3.960 0.000 0.000 0.285 855 G HA3 0.260 4.220 3.960 0.000 0.000 0.285 855 G C -1.895 173.010 174.900 0.010 0.000 1.297 855 G CA -1.187 43.911 45.100 -0.004 0.000 0.875 855 G HN 0.225 nan 8.290 nan 0.000 0.506 856 E N 0.890 121.099 120.200 0.016 0.000 2.606 856 E HA 0.196 4.546 4.350 0.000 0.000 0.248 856 E C 0.616 177.258 176.600 0.071 0.000 1.005 856 E CA 1.026 57.447 56.400 0.035 0.000 0.946 856 E CB -0.137 29.583 29.700 0.034 0.000 0.928 856 E HN 0.585 nan 8.360 nan 0.000 0.494 857 N N 0.771 119.517 118.700 0.077 0.000 2.900 857 N HA -0.186 4.554 4.740 0.000 0.000 0.240 857 N C -0.796 174.819 175.510 0.174 0.000 0.953 857 N CA 1.066 54.194 53.050 0.129 0.000 0.950 857 N CB -0.743 37.854 38.487 0.183 0.000 1.102 857 N HN 0.332 nan 8.380 nan 0.000 0.593 858 T N 0.506 115.112 114.554 0.088 0.000 2.829 858 T HA 0.582 4.932 4.350 0.000 0.000 0.280 858 T C -0.088 174.625 174.700 0.021 0.000 0.999 858 T CA -0.417 61.714 62.100 0.051 0.000 0.983 858 T CB 2.081 70.929 68.868 -0.034 0.000 0.968 858 T HN 0.031 nan 8.240 nan 0.000 0.446 859 T N 1.469 116.034 114.554 0.018 0.000 2.876 859 T HA 0.814 5.164 4.350 0.000 0.000 0.289 859 T C -0.809 173.896 174.700 0.008 0.000 1.014 859 T CA -0.902 61.200 62.100 0.004 0.000 0.986 859 T CB 1.842 70.703 68.868 -0.011 0.000 1.021 859 T HN 0.786 nan 8.240 nan 0.000 0.458 860 A N 1.360 124.186 122.820 0.009 0.000 2.422 860 A HA 0.936 5.256 4.320 0.000 0.000 0.302 860 A C -0.952 176.646 177.584 0.024 0.000 1.041 860 A CA -0.943 51.104 52.037 0.017 0.000 0.708 860 A CB 1.391 20.398 19.000 0.011 0.000 1.257 860 A HN 1.391 nan 8.150 nan 0.000 0.414 861 A N 0.976 123.820 122.820 0.040 0.000 2.456 861 A HA 0.814 5.134 4.320 0.000 0.000 0.288 861 A C -0.500 177.130 177.584 0.076 0.000 1.042 861 A CA 0.247 52.312 52.037 0.047 0.000 0.738 861 A CB 1.064 20.084 19.000 0.035 0.000 1.266 861 A HN 2.417 nan 8.150 nan 0.000 0.407 862 A N 1.952 124.819 122.820 0.078 0.000 2.311 862 A HA 0.795 5.115 4.320 0.000 0.000 0.306 862 A C -0.186 177.466 177.584 0.113 0.000 1.189 862 A CA -0.337 51.765 52.037 0.110 0.000 0.791 862 A CB 0.947 20.002 19.000 0.092 0.000 1.172 862 A HN 0.777 nan 8.150 nan 0.000 0.481 863 T N 2.551 117.206 114.554 0.168 0.000 2.856 863 T HA 0.640 4.990 4.350 0.000 0.000 0.283 863 T C -0.637 174.228 174.700 0.274 0.000 1.008 863 T CA -0.235 61.972 62.100 0.178 0.000 0.997 863 T CB 0.627 69.564 68.868 0.115 0.000 0.992 863 T HN 0.659 nan 8.240 nan 0.000 0.454 864 L N 1.307 122.653 121.223 0.205 0.000 2.365 864 L HA 1.043 5.383 4.340 0.000 0.000 0.273 864 L C 0.179 177.168 176.870 0.198 0.000 1.000 864 L CA -0.673 54.291 54.840 0.207 0.000 0.819 864 L CB 1.833 43.961 42.059 0.114 0.000 1.284 864 L HN 0.716 nan 8.230 nan 0.000 0.418 868 R N 0.263 120.793 120.500 0.049 0.000 2.637 868 R HA 0.811 5.151 4.340 0.000 0.000 0.291 868 R C -1.105 175.222 176.300 0.045 0.000 0.963 868 R CA -0.643 55.476 56.100 0.031 0.000 0.901 868 R CB 2.070 32.386 30.300 0.026 0.000 1.160 868 R HN 0.597 nan 8.270 nan 0.000 0.457 869 S N 0.989 116.710 115.700 0.034 0.000 2.543 869 S HA 0.366 4.836 4.470 0.000 0.000 0.271 869 S C -1.215 173.421 174.600 0.060 0.000 1.148 869 S CA -0.518 57.717 58.200 0.059 0.000 0.914 869 S CB 1.645 64.898 63.200 0.087 0.000 1.096 869 S HN 0.681 nan 8.310 nan 0.000 0.471 870 T N 2.315 116.919 114.554 0.084 0.000 2.887 870 T HA 0.708 5.058 4.350 0.000 0.000 0.288 870 T C -1.399 173.409 174.700 0.180 0.000 1.021 870 T CA -0.613 61.548 62.100 0.101 0.000 1.000 870 T CB 1.579 70.480 68.868 0.055 0.000 1.034 870 T HN 0.696 nan 8.240 nan 0.000 0.467 871 W N 3.402 124.687 121.300 -0.024 0.000 2.715 871 W HA 0.572 5.232 4.660 0.000 0.000 0.331 871 W C -1.699 174.804 176.519 -0.027 0.000 1.031 871 W CA -0.823 56.508 57.345 -0.024 0.000 1.237 871 W CB 1.966 31.404 29.460 -0.035 0.000 1.378 871 W HN 0.763 nan 8.180 nan 0.000 0.454 872 S N 3.999 119.345 115.700 -0.591 0.000 2.456 872 S HA 0.660 5.130 4.470 0.000 0.000 0.316 872 S C 0.224 174.332 174.600 -0.821 0.000 1.089 872 S CA -0.298 57.599 58.200 -0.505 0.000 1.101 872 S CB 1.714 64.749 63.200 -0.275 0.000 0.995 872 S HN 0.656 nan 8.310 nan 0.000 0.468 873 E N 2.146 122.041 120.200 -0.509 0.000 2.493 873 E HA 0.497 4.847 4.350 0.000 0.000 0.243 873 E C 0.590 177.127 176.600 -0.104 0.000 0.875 873 E CA -0.717 55.512 56.400 -0.285 0.000 0.872 873 E CB -0.032 29.722 29.700 0.091 0.000 1.476 873 E HN 0.468 nan 8.360 nan 0.000 0.394 874 N N -0.252 118.432 118.700 -0.028 0.000 2.005 874 N HA -0.180 4.560 4.740 0.000 0.000 0.199 874 N C 1.652 177.160 175.510 -0.003 0.000 1.054 874 N CA 3.186 56.229 53.050 -0.012 0.000 0.864 874 N CB -0.030 38.464 38.487 0.013 0.000 1.063 874 N HN 0.435 nan 8.380 nan 0.000 0.428 875 S N -1.910 113.804 115.700 0.024 0.000 2.526 875 S HA 0.529 4.999 4.470 0.000 0.000 0.220 875 S C 0.161 174.785 174.600 0.040 0.000 1.017 875 S CA -0.291 57.927 58.200 0.029 0.000 0.930 875 S CB 0.920 64.140 63.200 0.034 0.000 0.856 875 S HN 0.445 nan 8.310 nan 0.000 0.497 876 A N 2.131 124.985 122.820 0.057 0.000 2.330 876 A HA 0.783 5.103 4.320 0.000 0.000 0.327 876 A C -0.791 176.855 177.584 0.103 0.000 1.155 876 A CA -0.702 51.379 52.037 0.073 0.000 0.803 876 A CB 0.696 19.742 19.000 0.077 0.000 1.208 876 A HN 0.191 nan 8.150 nan 0.000 0.477 877 N N 0.158 118.906 118.700 0.081 0.000 2.319 877 N HA 0.747 5.487 4.740 0.000 0.000 0.305 877 N C -0.937 174.637 175.510 0.106 0.000 1.103 877 N CA -0.225 52.884 53.050 0.099 0.000 0.815 877 N CB 2.069 40.577 38.487 0.036 0.000 1.288 877 N HN 0.848 nan 8.380 nan 0.000 0.493 878 A N 0.803 123.722 122.820 0.164 0.000 2.385 878 A HA 0.478 4.798 4.320 0.000 0.000 0.290 878 A C -0.445 177.178 177.584 0.066 0.000 1.094 878 A CA -0.788 51.292 52.037 0.073 0.000 0.729 878 A CB 0.814 19.832 19.000 0.028 0.000 1.194 878 A HN 0.634 nan 8.150 nan 0.000 0.442 879 K N 1.614 122.023 120.400 0.016 0.000 2.110 879 K HA 0.748 5.068 4.320 0.000 0.000 0.263 879 K C -0.839 175.748 176.600 -0.021 0.000 0.975 879 K CA -0.058 56.234 56.287 0.009 0.000 0.895 879 K CB 1.313 33.814 32.500 0.002 0.000 1.060 879 K HN 0.486 nan 8.250 nan 0.000 0.448 880 T N 2.175 116.711 114.554 -0.029 0.000 2.900 880 T HA 0.392 4.742 4.350 0.000 0.000 0.295 880 T C -1.526 173.134 174.700 -0.067 0.000 1.044 880 T CA -0.889 61.162 62.100 -0.082 0.000 0.995 880 T CB 1.357 70.139 68.868 -0.142 0.000 1.072 880 T HN 0.602 nan 8.240 nan 0.000 0.473 881 D N 1.285 121.637 120.400 -0.080 0.000 2.934 881 D HA 0.595 5.235 4.640 0.000 0.000 0.230 881 D C -0.958 175.313 176.300 -0.049 0.000 1.204 881 D CA -0.426 53.546 54.000 -0.046 0.000 0.873 881 D CB 2.432 43.216 40.800 -0.027 0.000 1.645 881 D HN 0.662 nan 8.370 nan 0.000 0.502 882 S N 0.494 116.184 115.700 -0.017 0.000 2.596 882 S HA 0.810 5.280 4.470 0.000 0.000 0.270 882 S C -0.932 173.687 174.600 0.032 0.000 1.155 882 S CA -0.809 57.396 58.200 0.010 0.000 0.827 882 S CB 1.736 64.966 63.200 0.050 0.000 1.130 882 S HN 0.400 nan 8.310 nan 0.000 0.467 883 I N 0.842 121.423 120.570 0.019 0.000 2.649 883 I HA 0.576 4.746 4.170 0.000 0.000 0.289 883 I C -0.827 175.270 176.117 -0.032 0.000 1.222 883 I CA -0.352 60.960 61.300 0.019 0.000 1.046 883 I CB 2.273 40.282 38.000 0.015 0.000 1.272 883 I HN 0.652 nan 8.210 nan 0.000 0.425 884 S N 4.952 120.613 115.700 -0.066 0.000 2.627 884 S HA 0.756 5.226 4.470 0.000 0.000 0.283 884 S C -1.526 172.886 174.600 -0.313 0.000 1.127 884 S CA -0.615 57.419 58.200 -0.278 0.000 0.863 884 S CB 2.605 65.472 63.200 -0.556 0.000 1.121 884 S HN 0.487 nan 8.310 nan 0.000 0.479 885 L N 1.991 122.964 121.223 -0.416 0.000 2.349 885 L HA 0.736 5.076 4.340 0.000 0.000 0.278 885 L C -1.989 174.648 176.870 -0.388 0.000 0.996 885 L CA -0.616 54.096 54.840 -0.212 0.000 0.825 885 L CB -0.041 42.014 42.059 -0.007 0.000 1.243 885 L HN 0.563 nan 8.230 nan 0.000 0.412 886 F N 3.752 123.730 119.950 0.047 0.000 2.507 886 F HA 0.926 5.453 4.527 0.000 0.000 0.327 886 F C 0.452 176.310 175.800 0.097 0.000 1.068 886 F CA -0.298 57.727 58.000 0.042 0.000 0.965 886 F CB 2.118 41.131 39.000 0.020 0.000 1.192 886 F HN 0.760 nan 8.300 nan 0.000 0.476 887 A N 0.738 123.751 122.820 0.321 0.000 2.574 887 A HA 0.842 5.162 4.320 0.000 0.000 0.297 887 A C -0.980 176.731 177.584 0.211 0.000 1.062 887 A CA -0.383 51.800 52.037 0.244 0.000 0.686 887 A CB 1.534 20.685 19.000 0.252 0.000 1.285 887 A HN 1.136 nan 8.150 nan 0.000 0.403 888 G N -0.060 108.825 108.800 0.142 0.000 2.719 888 G HA2 0.613 4.573 3.960 0.000 0.000 0.298 888 G HA3 0.613 4.573 3.960 0.000 0.000 0.298 888 G C -1.685 173.260 174.900 0.076 0.000 1.411 888 G CA -0.368 44.799 45.100 0.112 0.000 0.991 888 G HN 1.121 nan 8.290 nan 0.000 0.509 889 I N 1.231 121.845 120.570 0.074 0.000 2.447 889 I HA 0.571 4.741 4.170 0.000 0.000 0.287 889 I C -0.482 175.677 176.117 0.070 0.000 1.023 889 I CA -1.067 60.266 61.300 0.056 0.000 1.083 889 I CB 1.505 39.531 38.000 0.043 0.000 1.245 889 I HN 0.334 nan 8.210 nan 0.000 0.434 890 R N 6.121 126.657 120.500 0.060 0.000 2.272 890 R HA 0.277 4.617 4.340 0.000 0.000 0.323 890 R C -1.323 175.065 176.300 0.147 0.000 1.002 890 R CA -0.639 55.507 56.100 0.076 0.000 0.900 890 R CB 0.452 30.747 30.300 -0.008 0.000 1.151 890 R HN 0.614 nan 8.270 nan 0.000 0.507 891 H N 2.659 121.768 119.070 0.064 0.000 2.517 891 H HA 0.275 4.831 4.556 0.000 0.000 0.317 891 H C -0.815 174.573 175.328 0.100 0.000 1.080 891 H CA -0.269 55.816 56.048 0.062 0.000 1.301 891 H CB 0.815 30.608 29.762 0.051 0.000 1.425 891 H HN 0.508 nan 8.280 nan 0.000 0.471 892 D N 2.808 123.277 120.400 0.116 0.000 2.175 892 D HA 0.372 5.012 4.640 0.000 0.000 0.248 892 D C -0.518 175.642 176.300 -0.233 0.000 1.047 892 D CA -0.585 53.406 54.000 -0.015 0.000 0.883 892 D CB 1.714 42.548 40.800 0.057 0.000 1.180 892 D HN 0.611 nan 8.370 nan 0.000 0.438 893 A N 2.115 124.853 122.820 -0.136 0.000 2.582 893 A HA 0.561 4.881 4.320 0.000 0.000 0.336 893 A C 1.006 178.558 177.584 -0.053 0.000 1.445 893 A CA 0.171 52.126 52.037 -0.138 0.000 0.997 893 A CB -0.039 18.890 19.000 -0.118 0.000 1.148 893 A HN 0.717 nan 8.150 nan 0.000 0.514 894 G N 2.509 111.289 108.800 -0.033 0.000 2.602 894 G HA2 -0.352 3.608 3.960 0.000 0.000 0.317 894 G HA3 -0.352 3.608 3.960 0.000 0.000 0.317 894 G C 0.382 175.286 174.900 0.007 0.000 1.327 894 G CA 0.673 45.769 45.100 -0.006 0.000 0.971 894 G HN 1.173 nan 8.290 nan 0.000 0.540 895 D N 0.372 120.777 120.400 0.009 0.000 2.491 895 D HA 0.214 4.854 4.640 0.000 0.000 0.228 895 D C 1.809 178.121 176.300 0.021 0.000 1.183 895 D CA 0.646 54.658 54.000 0.021 0.000 0.827 895 D CB -0.208 40.602 40.800 0.017 0.000 0.989 895 D HN 0.722 nan 8.370 nan 0.000 0.494 896 I N -2.785 117.790 120.570 0.008 0.000 2.729 896 I HA 0.486 4.656 4.170 0.000 0.000 0.256 896 I C 1.087 177.190 176.117 -0.022 0.000 1.115 896 I CA 0.345 61.640 61.300 -0.009 0.000 1.446 896 I CB 0.315 38.298 38.000 -0.028 0.000 1.176 896 I HN 0.051 nan 8.210 nan 0.000 0.446 897 G N -0.442 108.343 108.800 -0.025 0.000 2.490 897 G HA2 0.570 4.530 3.960 0.000 0.000 0.308 897 G HA3 0.570 4.530 3.960 0.000 0.000 0.308 897 G C -2.019 172.857 174.900 -0.040 0.000 1.286 897 G CA -0.154 44.870 45.100 -0.127 0.000 0.825 897 G HN 0.439 nan 8.290 nan 0.000 0.479 898 Y N -2.355 117.918 120.300 -0.046 0.000 2.641 898 Y HA 0.808 5.358 4.550 0.000 0.000 0.333 898 Y C -1.757 174.132 175.900 -0.019 0.000 1.174 898 Y CA -1.545 56.528 58.100 -0.044 0.000 1.057 898 Y CB 0.976 39.423 38.460 -0.022 0.000 1.322 898 Y HN 0.557 nan 8.280 nan 0.000 0.457 899 L N 2.723 124.077 121.223 0.219 0.000 2.334 899 L HA 0.643 4.983 4.340 0.000 0.000 0.273 899 L C -0.771 176.231 176.870 0.220 0.000 1.013 899 L CA -0.850 54.095 54.840 0.174 0.000 0.816 899 L CB 1.975 44.105 42.059 0.118 0.000 1.278 899 L HN 0.644 nan 8.230 nan 0.000 0.431 900 K N 1.913 122.418 120.400 0.175 0.000 2.545 900 K HA 0.589 4.909 4.320 0.000 0.000 0.252 900 K C -0.508 176.162 176.600 0.116 0.000 0.948 900 K CA -0.547 55.826 56.287 0.144 0.000 0.827 900 K CB 1.995 34.583 32.500 0.147 0.000 1.128 900 K HN 0.753 nan 8.250 nan 0.000 0.429 901 G N 3.378 112.242 108.800 0.107 0.000 2.332 901 G HA2 0.631 4.591 3.960 0.000 0.000 0.310 901 G HA3 0.631 4.591 3.960 0.000 0.000 0.310 901 G C -0.613 174.362 174.900 0.125 0.000 1.123 901 G CA -0.480 44.683 45.100 0.106 0.000 0.873 901 G HN 0.385 nan 8.290 nan 0.000 0.460 902 L N 1.501 122.818 121.223 0.155 0.000 2.422 902 L HA 0.645 4.985 4.340 0.000 0.000 0.264 902 L C -1.215 175.824 176.870 0.282 0.000 0.984 902 L CA -0.864 54.090 54.840 0.189 0.000 0.819 902 L CB 2.589 44.735 42.059 0.146 0.000 1.330 902 L HN 0.544 nan 8.230 nan 0.000 0.410 903 F N 1.723 121.736 119.950 0.104 0.000 2.599 903 F HA 0.770 5.298 4.527 0.000 0.000 0.311 903 F C -0.769 175.096 175.800 0.109 0.000 1.076 903 F CA -0.331 57.726 58.000 0.095 0.000 0.937 903 F CB 2.296 41.339 39.000 0.072 0.000 1.282 903 F HN 0.417 nan 8.300 nan 0.000 0.460 904 S N 4.397 119.560 115.700 -0.896 0.000 2.562 904 S HA 0.516 4.986 4.470 0.000 0.000 0.274 904 S C -2.322 171.738 174.600 -0.900 0.000 1.160 904 S CA -0.582 57.160 58.200 -0.763 0.000 0.933 904 S CB 1.076 64.066 63.200 -0.350 0.000 1.100 904 S HN 0.909 nan 8.310 nan 0.000 0.468 905 Y N 2.171 121.991 120.300 -0.802 0.000 2.425 905 Y HA 0.753 5.303 4.550 0.000 0.000 0.344 905 Y C -0.152 175.525 175.900 -0.371 0.000 0.969 905 Y CA 0.079 57.883 58.100 -0.495 0.000 1.052 905 Y CB 2.078 40.360 38.460 -0.297 0.000 1.215 905 Y HN 1.217 nan 8.280 nan 0.000 0.451 906 G N 5.774 114.073 108.800 -0.834 0.000 2.753 906 G HA2 0.475 4.435 3.960 0.000 0.000 0.295 906 G HA3 0.475 4.435 3.960 0.000 0.000 0.295 906 G C -1.824 172.779 174.900 -0.496 0.000 1.437 906 G CA -1.076 43.724 45.100 -0.499 0.000 1.094 906 G HN 0.492 nan 8.290 nan 0.000 0.540 907 R N 0.316 120.638 120.500 -0.298 0.000 2.536 907 R HA 0.634 4.974 4.340 0.000 0.000 0.279 907 R C -1.128 175.114 176.300 -0.097 0.000 1.001 907 R CA -0.612 55.339 56.100 -0.248 0.000 1.027 907 R CB 1.660 31.857 30.300 -0.171 0.000 1.096 907 R HN 0.793 nan 8.270 nan 0.000 0.502 908 Y N -1.932 118.259 120.300 -0.181 0.000 2.558 908 Y HA 0.515 5.065 4.550 0.000 0.000 0.333 908 Y C -1.375 174.408 175.900 -0.196 0.000 1.125 908 Y CA -1.181 56.780 58.100 -0.231 0.000 1.039 908 Y CB 1.546 39.773 38.460 -0.387 0.000 1.331 908 Y HN 0.446 nan 8.280 nan 0.000 0.456 909 K N 2.772 123.175 120.400 0.006 0.000 2.378 909 K HA 0.562 4.882 4.320 0.000 0.000 0.252 909 K C -1.833 174.779 176.600 0.020 0.000 0.931 909 K CA -0.808 55.465 56.287 -0.025 0.000 0.794 909 K CB 1.492 33.953 32.500 -0.065 0.000 1.181 909 K HN 0.992 nan 8.250 nan 0.000 0.425 910 N N 1.036 119.741 118.700 0.008 0.000 2.417 910 N HA 0.205 4.945 4.740 0.000 0.000 0.274 910 N C -1.610 173.863 175.510 -0.061 0.000 0.987 910 N CA -0.602 52.422 53.050 -0.045 0.000 0.912 910 N CB 1.814 40.259 38.487 -0.069 0.000 1.177 910 N HN 0.387 nan 8.380 nan 0.000 0.490 911 S N 2.071 117.741 115.700 -0.050 0.000 2.430 911 S HA 0.432 4.902 4.470 0.000 0.000 0.289 911 S C -0.024 174.543 174.600 -0.055 0.000 1.143 911 S CA -0.641 57.534 58.200 -0.041 0.000 1.067 911 S CB 0.481 63.666 63.200 -0.025 0.000 0.964 911 S HN 0.382 nan 8.310 nan 0.000 0.485 912 I N 2.533 123.060 120.570 -0.072 0.000 2.577 912 I HA 0.599 4.769 4.170 0.000 0.000 0.305 912 I C 0.121 176.208 176.117 -0.050 0.000 0.986 912 I CA 0.108 61.336 61.300 -0.119 0.000 1.189 912 I CB 1.977 39.785 38.000 -0.321 0.000 1.355 912 I HN 0.775 nan 8.210 nan 0.000 0.476 913 S N 6.490 122.165 115.700 -0.041 0.000 2.626 913 S HA 0.681 5.151 4.470 0.000 0.000 0.275 913 S C -1.176 173.437 174.600 0.021 0.000 1.175 913 S CA -0.913 57.293 58.200 0.009 0.000 0.982 913 S CB 1.050 64.258 63.200 0.014 0.000 1.093 913 S HN 0.740 nan 8.310 nan 0.000 0.472 914 R N 1.226 121.755 120.500 0.049 0.000 2.698 914 R HA 0.734 5.074 4.340 0.000 0.000 0.275 914 R C -0.659 175.688 176.300 0.078 0.000 1.001 914 R CA -0.443 55.690 56.100 0.054 0.000 0.896 914 R CB 1.179 31.496 30.300 0.029 0.000 1.218 914 R HN 0.757 nan 8.270 nan 0.000 0.462 915 S N 1.093 116.830 115.700 0.062 0.000 2.423 915 S HA 0.375 4.845 4.470 0.000 0.000 0.302 915 S C 1.049 175.668 174.600 0.033 0.000 1.143 915 S CA 0.211 58.433 58.200 0.038 0.000 1.080 915 S CB 0.025 63.238 63.200 0.023 0.000 1.081 915 S HN 0.794 nan 8.310 nan 0.000 0.522 916 T N 1.112 115.685 114.554 0.033 0.000 3.107 916 T HA 0.573 4.923 4.350 0.000 0.000 0.249 916 T C 0.938 175.653 174.700 0.024 0.000 1.096 916 T CA 0.627 62.754 62.100 0.044 0.000 1.012 916 T CB -0.054 68.853 68.868 0.065 0.000 0.977 916 T HN 1.339 nan 8.240 nan 0.000 0.527 917 G N -0.658 108.142 108.800 0.000 0.000 2.451 917 G HA2 0.611 4.571 3.960 0.000 0.000 0.292 917 G HA3 0.611 4.571 3.960 0.000 0.000 0.292 917 G C -1.261 173.621 174.900 -0.030 0.000 1.427 917 G CA -0.096 44.998 45.100 -0.009 0.000 0.792 917 G HN 0.640 nan 8.290 nan 0.000 0.498 918 A N -0.642 122.162 122.820 -0.027 0.000 2.492 918 A HA 0.558 4.878 4.320 0.000 0.000 0.254 918 A C 1.301 178.848 177.584 -0.062 0.000 1.091 918 A CA 1.963 53.979 52.037 -0.036 0.000 0.768 918 A CB -0.960 18.027 19.000 -0.022 0.000 1.028 918 A HN 2.729 nan 8.150 nan 0.000 0.498 919 D N -0.812 119.534 120.400 -0.090 0.000 3.046 919 D HA 0.144 4.784 4.640 0.000 0.000 0.210 919 D C 0.236 176.385 176.300 -0.252 0.000 1.124 919 D CA 2.418 56.336 54.000 -0.136 0.000 0.986 919 D CB -2.149 38.605 40.800 -0.076 0.000 1.118 919 D HN 2.034 nan 8.370 nan 0.000 0.416 920 E N 0.416 120.468 120.200 -0.247 0.000 2.199 920 E HA 0.585 4.935 4.350 0.000 0.000 0.265 920 E C -0.345 176.099 176.600 -0.259 0.000 0.882 920 E CA -0.470 55.780 56.400 -0.250 0.000 0.759 920 E CB 0.722 30.369 29.700 -0.088 0.000 1.148 920 E HN 0.700 nan 8.360 nan 0.000 0.412 921 H N 0.261 119.348 119.070 0.027 0.000 2.481 921 H HA 0.735 5.291 4.556 0.000 0.000 0.339 921 H C -0.446 174.907 175.328 0.042 0.000 1.131 921 H CA -0.366 55.701 56.048 0.031 0.000 1.301 921 H CB 1.897 31.675 29.762 0.026 0.000 1.476 921 H HN 0.713 nan 8.280 nan 0.000 0.529 922 A N 3.302 126.221 122.820 0.165 0.000 2.385 922 A HA 0.338 4.658 4.320 0.000 0.000 0.290 922 A C -0.171 177.493 177.584 0.135 0.000 1.094 922 A CA -0.931 51.190 52.037 0.139 0.000 0.729 922 A CB 1.221 20.299 19.000 0.130 0.000 1.194 922 A HN 0.756 nan 8.150 nan 0.000 0.442 923 E N 1.756 122.029 120.200 0.121 0.000 2.249 923 E HA 0.796 5.146 4.350 0.000 0.000 0.263 923 E C -0.016 176.666 176.600 0.136 0.000 0.950 923 E CA -1.043 55.416 56.400 0.099 0.000 0.827 923 E CB 2.208 31.943 29.700 0.059 0.000 1.220 923 E HN 0.789 nan 8.360 nan 0.000 0.411 924 G N -0.322 108.555 108.800 0.128 0.000 2.698 924 G HA2 0.393 4.353 3.960 0.000 0.000 0.293 924 G HA3 0.393 4.353 3.960 0.000 0.000 0.293 924 G C -1.482 173.454 174.900 0.060 0.000 1.437 924 G CA -0.573 44.622 45.100 0.158 0.000 0.852 924 G HN 0.328 nan 8.290 nan 0.000 0.499 925 S N -0.944 114.784 115.700 0.047 0.000 2.473 925 S HA 0.724 5.194 4.470 0.000 0.000 0.307 925 S C -0.787 173.765 174.600 -0.079 0.000 1.094 925 S CA -0.603 57.584 58.200 -0.021 0.000 1.070 925 S CB 1.499 64.700 63.200 0.000 0.000 1.019 925 S HN 1.479 nan 8.310 nan 0.000 0.480 926 V N 5.388 125.206 119.914 -0.160 0.000 2.686 926 V HA 0.624 4.744 4.120 0.000 0.000 0.306 926 V C -1.085 174.937 176.094 -0.120 0.000 1.065 926 V CA -0.561 61.611 62.300 -0.213 0.000 0.894 926 V CB 1.698 33.189 31.823 -0.554 0.000 1.004 926 V HN 0.988 nan 8.190 nan 0.000 0.424 927 N N 3.613 122.240 118.700 -0.121 0.000 2.335 927 N HA 0.919 5.659 4.740 0.000 0.000 0.304 927 N C -0.289 174.995 175.510 -0.377 0.000 1.135 927 N CA -0.157 52.753 53.050 -0.233 0.000 0.817 927 N CB 2.244 40.641 38.487 -0.150 0.000 1.294 927 N HN 1.107 nan 8.380 nan 0.000 0.497 928 G N -0.861 107.497 108.800 -0.738 0.000 2.428 928 G HA2 0.471 4.431 3.960 0.000 0.000 0.304 928 G HA3 0.471 4.431 3.960 0.000 0.000 0.304 928 G C -1.711 172.641 174.900 -0.914 0.000 1.303 928 G CA -0.472 44.107 45.100 -0.869 0.000 0.825 928 G HN 0.477 nan 8.290 nan 0.000 0.484 929 T N -1.484 112.767 114.554 -0.505 0.000 3.032 929 T HA 0.605 4.955 4.350 0.000 0.000 0.312 929 T C -1.204 173.440 174.700 -0.093 0.000 1.078 929 T CA -0.511 61.388 62.100 -0.335 0.000 1.028 929 T CB 1.742 70.415 68.868 -0.325 0.000 1.091 929 T HN 0.912 nan 8.240 nan 0.000 0.457 933 L N 0.894 122.177 121.223 0.099 0.000 2.431 933 L HA 0.932 5.272 4.340 0.000 0.000 0.266 933 L C -0.943 176.044 176.870 0.196 0.000 0.978 933 L CA 0.067 55.049 54.840 0.236 0.000 0.822 933 L CB 2.356 44.607 42.059 0.319 0.000 1.310 933 L HN 0.672 nan 8.230 nan 0.000 0.409 934 G N 2.946 111.853 108.800 0.179 0.000 2.734 934 G HA2 0.722 4.682 3.960 0.000 0.000 0.293 934 G HA3 0.722 4.682 3.960 0.000 0.000 0.293 934 G C -1.786 173.184 174.900 0.116 0.000 1.422 934 G CA -0.032 45.149 45.100 0.136 0.000 1.177 934 G HN 0.836 nan 8.290 nan 0.000 0.565 935 A N 1.010 123.887 122.820 0.094 0.000 2.306 935 A HA 0.959 5.279 4.320 0.000 0.000 0.330 935 A C -0.959 176.664 177.584 0.065 0.000 1.146 935 A CA -0.703 51.380 52.037 0.076 0.000 0.827 935 A CB 1.761 20.796 19.000 0.058 0.000 1.178 935 A HN 1.500 nan 8.150 nan 0.000 0.490 936 L N 0.781 122.043 121.223 0.065 0.000 2.847 936 L HA 0.587 4.928 4.340 0.000 0.000 0.261 936 L C -0.156 176.747 176.870 0.055 0.000 0.926 936 L CA 0.457 55.334 54.840 0.061 0.000 1.010 936 L CB 1.662 43.774 42.059 0.088 0.000 1.538 936 L HN 1.078 nan 8.230 nan 0.000 0.465 937 G N 1.614 110.402 108.800 -0.019 0.000 2.481 937 G HA2 0.823 4.783 3.960 0.000 0.000 0.315 937 G HA3 0.823 4.783 3.960 0.000 0.000 0.315 937 G C -0.935 173.788 174.900 -0.296 0.000 1.231 937 G CA -0.283 44.742 45.100 -0.126 0.000 0.968 937 G HN 0.880 nan 8.290 nan 0.000 0.482 938 G N -1.299 107.077 108.800 -0.707 0.000 2.690 938 G HA2 0.753 4.713 3.960 0.000 0.000 0.291 938 G HA3 0.753 4.713 3.960 0.000 0.000 0.291 938 G C -1.149 173.323 174.900 -0.714 0.000 1.403 938 G CA -0.353 44.246 45.100 -0.836 0.000 0.864 938 G HN 1.505 nan 8.290 nan 0.000 0.480 939 V N -0.809 118.890 119.914 -0.358 0.000 2.588 939 V HA 0.564 4.684 4.120 0.000 0.000 0.304 939 V C -0.656 175.400 176.094 -0.064 0.000 1.042 939 V CA -1.652 60.539 62.300 -0.182 0.000 0.877 939 V CB 1.584 33.340 31.823 -0.112 0.000 0.996 939 V HN 0.609 nan 8.190 nan 0.000 0.425 940 N N 2.466 121.165 118.700 -0.002 0.000 2.518 940 N HA 0.583 5.323 4.740 0.000 0.000 0.266 940 N C -0.585 174.929 175.510 0.006 0.000 1.196 940 N CA -0.139 52.930 53.050 0.032 0.000 0.947 940 N CB 2.020 40.539 38.487 0.054 0.000 1.098 940 N HN 0.653 nan 8.380 nan 0.000 0.450 941 V N 2.344 122.264 119.914 0.010 0.000 2.888 941 V HA 0.468 4.588 4.120 0.000 0.000 0.309 941 V C -2.258 173.842 176.094 0.010 0.000 1.114 941 V CA -1.261 61.041 62.300 0.004 0.000 0.940 941 V CB 2.600 34.422 31.823 -0.001 0.000 1.021 941 V HN 0.599 nan 8.190 nan 0.000 0.426 947 G N 1.122 109.939 108.800 0.028 0.000 2.348 947 G HA2 0.578 4.538 3.960 0.000 0.000 0.606 947 G HA3 0.578 4.538 3.960 0.000 0.000 0.606 947 G C -1.733 173.188 174.900 0.035 0.000 1.466 947 G CA 0.203 45.325 45.100 0.036 0.000 0.950 947 G HN 1.427 nan 8.290 nan 0.000 0.657 948 D N -0.808 119.617 120.400 0.042 0.000 2.803 948 D HA 0.620 5.260 4.640 0.000 0.000 0.218 948 D C -1.315 175.005 176.300 0.035 0.000 1.245 948 D CA -0.511 53.510 54.000 0.035 0.000 0.821 948 D CB 1.961 42.782 40.800 0.034 0.000 1.626 948 D HN 0.635 nan 8.370 nan 0.000 0.487 949 L N 2.022 123.261 121.223 0.026 0.000 2.346 949 L HA 0.803 5.143 4.340 0.000 0.000 0.274 949 L C -0.879 176.001 176.870 0.017 0.000 1.007 949 L CA -0.057 54.796 54.840 0.021 0.000 0.818 949 L CB 2.093 44.163 42.059 0.017 0.000 1.284 949 L HN 0.532 nan 8.230 nan 0.000 0.424 950 T N 3.564 118.126 114.554 0.013 0.000 2.928 950 T HA 0.654 5.004 4.350 0.000 0.000 0.296 950 T C -1.275 173.426 174.700 0.002 0.000 1.000 950 T CA -0.425 61.684 62.100 0.015 0.000 0.989 950 T CB 1.596 70.487 68.868 0.038 0.000 1.005 950 T HN 0.304 nan 8.240 nan 0.000 0.442 951 V N 3.191 123.096 119.914 -0.016 0.000 2.444 951 V HA 0.798 4.918 4.120 0.000 0.000 0.294 951 V C -0.344 175.719 176.094 -0.052 0.000 1.022 951 V CA -0.822 61.461 62.300 -0.028 0.000 0.850 951 V CB 1.446 33.250 31.823 -0.031 0.000 0.992 951 V HN 0.998 nan 8.190 nan 0.000 0.426 952 E N 3.485 123.662 120.200 -0.038 0.000 2.352 952 E HA 0.804 5.154 4.350 0.000 0.000 0.280 952 E C -0.646 175.938 176.600 -0.026 0.000 0.930 952 E CA -0.458 55.914 56.400 -0.046 0.000 0.765 952 E CB 2.278 31.981 29.700 0.005 0.000 1.219 952 E HN 0.911 nan 8.360 nan 0.000 0.434 953 G N 0.610 109.391 108.800 -0.032 0.000 2.623 953 G HA2 0.779 4.739 3.960 0.000 0.000 0.290 953 G HA3 0.779 4.739 3.960 0.000 0.000 0.290 953 G C -0.507 174.389 174.900 -0.008 0.000 1.437 953 G CA -0.276 44.814 45.100 -0.016 0.000 0.798 953 G HN 1.047 nan 8.290 nan 0.000 0.488 954 G N -1.615 107.186 108.800 0.002 0.000 2.392 954 G HA2 0.572 4.532 3.960 0.000 0.000 0.260 954 G HA3 0.572 4.532 3.960 0.000 0.000 0.260 954 G C -1.989 172.921 174.900 0.018 0.000 1.226 954 G CA -0.569 44.538 45.100 0.012 0.000 0.913 954 G HN 0.987 nan 8.290 nan 0.000 0.483 955 L N -0.098 121.145 121.223 0.034 0.000 2.409 955 L HA 0.788 5.128 4.340 0.000 0.000 0.262 955 L C -0.116 176.796 176.870 0.070 0.000 0.992 955 L CA -0.837 54.029 54.840 0.043 0.000 0.817 955 L CB 2.656 44.737 42.059 0.036 0.000 1.350 955 L HN 0.581 nan 8.230 nan 0.000 0.411 956 R N 1.036 121.586 120.500 0.084 0.000 2.744 956 R HA 0.500 4.840 4.340 0.000 0.000 0.279 956 R C -2.075 174.337 176.300 0.186 0.000 0.977 956 R CA -0.729 55.439 56.100 0.114 0.000 0.906 956 R CB 2.441 32.785 30.300 0.074 0.000 1.197 956 R HN 0.583 nan 8.270 nan 0.000 0.463 957 Y N 2.714 123.041 120.300 0.045 0.000 2.329 957 Y HA 0.350 4.900 4.550 0.000 0.000 0.328 957 Y C -1.536 174.393 175.900 0.049 0.000 0.992 957 Y CA -1.018 57.111 58.100 0.047 0.000 1.151 957 Y CB 1.465 39.956 38.460 0.052 0.000 1.150 957 Y HN 0.526 nan 8.280 nan 0.000 0.450 958 D N 6.277 126.531 120.400 -0.244 0.000 2.232 958 D HA 0.317 4.957 4.640 0.000 0.000 0.242 958 D C -1.218 174.812 176.300 -0.451 0.000 1.093 958 D CA 0.002 53.840 54.000 -0.271 0.000 0.845 958 D CB 2.110 42.861 40.800 -0.083 0.000 1.124 958 D HN 0.635 nan 8.370 nan 0.000 0.467 959 L N 3.219 124.202 121.223 -0.400 0.000 2.316 959 L HA 0.454 4.794 4.340 0.000 0.000 0.280 959 L C -1.530 175.257 176.870 -0.138 0.000 1.006 959 L CA -0.739 53.926 54.840 -0.291 0.000 0.836 959 L CB 1.236 43.117 42.059 -0.297 0.000 1.221 959 L HN 0.300 nan 8.230 nan 0.000 0.418 960 L N 5.434 126.614 121.223 -0.073 0.000 2.280 960 L HA 0.563 4.903 4.340 0.000 0.000 0.287 960 L C -0.985 175.870 176.870 -0.025 0.000 1.023 960 L CA -0.230 54.566 54.840 -0.074 0.000 0.819 960 L CB 0.658 42.588 42.059 -0.215 0.000 1.212 960 L HN 0.585 nan 8.230 nan 0.000 0.420 961 K N 5.094 125.479 120.400 -0.025 0.000 2.358 961 K HA 0.433 4.753 4.320 0.000 0.000 0.260 961 K C -1.121 175.458 176.600 -0.035 0.000 0.956 961 K CA -0.576 55.702 56.287 -0.014 0.000 0.834 961 K CB 1.992 34.486 32.500 -0.012 0.000 1.102 961 K HN 0.552 nan 8.250 nan 0.000 0.431 962 Q N 2.250 122.049 119.800 -0.002 0.000 2.353 962 Q HA 0.190 4.530 4.340 0.000 0.000 0.268 962 Q C -0.985 175.028 176.000 0.020 0.000 1.045 962 Q CA -0.769 55.036 55.803 0.003 0.000 0.811 962 Q CB 1.825 30.611 28.738 0.080 0.000 1.305 962 Q HN 0.536 nan 8.270 nan 0.000 0.447 963 D N 0.786 121.187 120.400 0.001 0.000 2.414 963 D HA 0.355 4.995 4.640 0.000 0.000 0.251 963 D C -0.721 175.652 176.300 0.121 0.000 1.252 963 D CA 0.000 54.019 54.000 0.031 0.000 0.999 963 D CB 0.822 41.620 40.800 -0.003 0.000 1.093 963 D HN 0.591 nan 8.370 nan 0.000 0.515 964 A N 0.545 123.412 122.820 0.078 0.000 2.260 964 A HA 0.549 4.869 4.320 0.000 0.000 0.308 964 A C -0.705 176.917 177.584 0.062 0.000 1.254 964 A CA -0.519 51.532 52.037 0.023 0.000 0.874 964 A CB -0.418 18.557 19.000 -0.041 0.000 1.153 964 A HN 0.423 nan 8.150 nan 0.000 0.527 965 F N 0.912 120.824 119.950 -0.064 0.000 2.679 965 F HA 0.931 5.458 4.527 0.000 0.000 0.341 965 F C -0.037 175.730 175.800 -0.056 0.000 1.095 965 F CA -1.176 56.792 58.000 -0.053 0.000 1.004 965 F CB 1.345 40.316 39.000 -0.048 0.000 1.388 965 F HN 0.658 nan 8.300 nan 0.000 0.505 966 A N -0.308 122.658 122.820 0.243 0.000 2.401 966 A HA 0.763 5.083 4.320 0.000 0.000 0.310 966 A C -0.983 176.756 177.584 0.259 0.000 1.075 966 A CA -0.131 51.975 52.037 0.115 0.000 0.746 966 A CB 0.907 19.948 19.000 0.068 0.000 1.277 966 A HN 1.315 nan 8.150 nan 0.000 0.425 967 E N 0.753 121.059 120.200 0.177 0.000 2.173 967 E HA 0.568 4.918 4.350 0.000 0.000 0.249 967 E C -0.028 176.651 176.600 0.132 0.000 0.923 967 E CA -0.291 56.236 56.400 0.212 0.000 0.754 967 E CB 0.418 30.270 29.700 0.253 0.000 1.177 967 E HN 1.323 nan 8.360 nan 0.000 0.430 968 K N 0.267 120.738 120.400 0.119 0.000 2.339 968 K HA 0.745 5.066 4.320 0.000 0.000 0.286 968 K C 1.250 177.901 176.600 0.086 0.000 1.050 968 K CA 0.321 56.659 56.287 0.085 0.000 0.956 968 K CB 0.760 33.302 32.500 0.071 0.000 0.990 968 K HN 1.787 nan 8.250 nan 0.000 0.475 969 G N -0.239 108.605 108.800 0.074 0.000 2.169 969 G HA2 0.294 4.254 3.960 0.000 0.000 0.173 969 G HA3 0.294 4.254 3.960 0.000 0.000 0.173 969 G C 0.880 175.821 174.900 0.068 0.000 2.429 969 G CA 0.561 45.708 45.100 0.078 0.000 1.467 969 G HN 1.700 nan 8.290 nan 0.000 0.454 970 S N 0.801 116.544 115.700 0.071 0.000 2.545 970 S HA 0.772 5.242 4.470 0.000 0.000 0.275 970 S C 1.208 175.836 174.600 0.047 0.000 1.299 970 S CA 0.733 58.964 58.200 0.051 0.000 1.048 970 S CB 1.249 64.476 63.200 0.046 0.000 0.938 970 S HN 1.960 nan 8.310 nan 0.000 0.496 971 A N 2.122 124.962 122.820 0.033 0.000 2.239 971 A HA 0.402 4.722 4.320 0.000 0.000 0.209 971 A C 1.628 179.228 177.584 0.026 0.000 1.171 971 A CA 1.197 53.250 52.037 0.027 0.000 0.768 971 A CB -0.888 18.123 19.000 0.019 0.000 0.790 971 A HN 1.802 nan 8.150 nan 0.000 0.478 972 L N -0.728 120.514 121.223 0.033 0.000 2.728 972 L HA 0.584 4.924 4.340 0.000 0.000 0.235 972 L C 0.947 177.848 176.870 0.052 0.000 1.197 972 L CA 0.447 55.308 54.840 0.035 0.000 0.992 972 L CB -1.240 40.838 42.059 0.031 0.000 1.263 972 L HN 0.437 nan 8.230 nan 0.000 0.484 973 G N -1.906 106.930 108.800 0.060 0.000 2.367 973 G HA2 0.491 4.451 3.960 0.000 0.000 0.314 973 G HA3 0.491 4.451 3.960 0.000 0.000 0.314 973 G C 0.169 175.102 174.900 0.055 0.000 1.130 973 G CA 0.169 45.322 45.100 0.089 0.000 0.864 973 G HN 1.231 nan 8.290 nan 0.000 0.486 974 W N 0.448 121.785 121.300 0.061 0.000 2.112 974 W HA 0.519 5.179 4.660 0.000 0.000 0.349 974 W C 0.329 176.760 176.519 -0.146 0.000 1.289 974 W CA -0.547 56.770 57.345 -0.047 0.000 1.256 974 W CB 0.133 29.545 29.460 -0.079 0.000 1.148 974 W HN 0.690 nan 8.180 nan 0.000 0.590 975 S N 2.151 117.709 115.700 -0.237 0.000 2.528 975 S HA 0.476 4.946 4.470 0.000 0.000 0.303 975 S C 0.489 174.749 174.600 -0.567 0.000 1.123 975 S CA -0.213 57.775 58.200 -0.354 0.000 1.138 975 S CB 0.624 63.702 63.200 -0.204 0.000 0.984 975 S HN 1.245 nan 8.310 nan 0.000 0.474 976 G N 3.292 111.369 108.800 -1.204 0.000 2.254 976 G HA2 0.036 3.996 3.960 0.000 0.000 0.253 976 G HA3 0.036 3.996 3.960 0.000 0.000 0.253 976 G C -0.017 174.521 174.900 -0.604 0.000 1.246 976 G CA -0.225 44.085 45.100 -1.317 0.000 0.946 976 G HN 0.565 nan 8.290 nan 0.000 0.474 977 N N 0.709 119.210 118.700 -0.332 0.000 2.498 977 N HA 0.241 4.981 4.740 0.000 0.000 0.287 977 N C 1.000 176.453 175.510 -0.095 0.000 1.097 977 N CA -0.257 52.691 53.050 -0.169 0.000 0.973 977 N CB 1.602 40.021 38.487 -0.113 0.000 1.153 977 N HN 0.658 nan 8.380 nan 0.000 0.472 978 S N 1.629 117.302 115.700 -0.045 0.000 2.611 978 S HA 0.225 4.695 4.470 0.000 0.000 0.252 978 S C 0.141 174.758 174.600 0.029 0.000 1.369 978 S CA -0.270 57.934 58.200 0.008 0.000 0.975 978 S CB 0.510 63.715 63.200 0.009 0.000 0.937 978 S HN 0.546 nan 8.310 nan 0.000 0.584 979 L N 0.170 121.422 121.223 0.050 0.000 2.580 979 L HA 0.395 4.735 4.340 0.000 0.000 0.266 979 L C -1.047 175.864 176.870 0.069 0.000 0.955 979 L CA -0.150 54.734 54.840 0.072 0.000 0.886 979 L CB 2.085 44.208 42.059 0.105 0.000 1.263 979 L HN 0.868 nan 8.230 nan 0.000 0.406 980 T N 2.669 117.268 114.554 0.075 0.000 2.794 980 T HA 0.616 4.966 4.350 0.000 0.000 0.280 980 T C -1.055 173.716 174.700 0.118 0.000 0.987 980 T CA -0.341 61.807 62.100 0.080 0.000 0.993 980 T CB 1.619 70.528 68.868 0.069 0.000 0.939 980 T HN 0.553 nan 8.240 nan 0.000 0.449 981 E N 1.369 121.657 120.200 0.148 0.000 2.372 981 E HA 0.663 5.013 4.350 0.000 0.000 0.279 981 E C -0.981 175.727 176.600 0.181 0.000 0.946 981 E CA -0.643 55.876 56.400 0.200 0.000 0.769 981 E CB 1.606 31.515 29.700 0.348 0.000 1.230 981 E HN 0.771 nan 8.360 nan 0.000 0.442 982 G N 0.919 109.828 108.800 0.182 0.000 2.612 982 G HA2 0.664 4.624 3.960 0.000 0.000 0.298 982 G HA3 0.664 4.624 3.960 0.000 0.000 0.298 982 G C -1.300 173.751 174.900 0.252 0.000 1.336 982 G CA -0.659 44.562 45.100 0.203 0.000 0.953 982 G HN 0.419 nan 8.290 nan 0.000 0.482 983 T N 1.736 116.457 114.554 0.278 0.000 3.293 983 T HA 0.276 4.626 4.350 0.000 0.000 0.320 983 T C -0.873 173.989 174.700 0.270 0.000 0.995 983 T CA -0.502 61.731 62.100 0.221 0.000 1.041 983 T CB 1.481 70.418 68.868 0.115 0.000 1.058 983 T HN 0.384 nan 8.240 nan 0.000 0.453 984 L N 4.219 125.566 121.223 0.207 0.000 2.416 984 L HA 0.549 4.889 4.340 0.000 0.000 0.272 984 L C -0.467 176.448 176.870 0.076 0.000 1.161 984 L CA 0.088 55.010 54.840 0.136 0.000 0.845 984 L CB 0.763 42.853 42.059 0.052 0.000 1.119 984 L HN 0.482 nan 8.230 nan 0.000 0.464 985 V N 3.992 123.946 119.914 0.067 0.000 2.531 985 V HA 0.602 4.722 4.120 0.000 0.000 0.301 985 V C 0.483 176.586 176.094 0.014 0.000 1.034 985 V CA -0.786 61.532 62.300 0.029 0.000 0.865 985 V CB 1.483 33.326 31.823 0.033 0.000 0.995 985 V HN 0.893 nan 8.190 nan 0.000 0.424 986 G N 4.438 113.232 108.800 -0.011 0.000 2.415 986 G HA2 0.642 4.602 3.960 0.000 0.000 0.269 986 G HA3 0.642 4.602 3.960 0.000 0.000 0.269 986 G C -0.940 173.951 174.900 -0.014 0.000 1.209 986 G CA -0.305 44.787 45.100 -0.015 0.000 0.835 986 G HN 0.580 nan 8.290 nan 0.000 0.534 987 L N 1.199 122.418 121.223 -0.008 0.000 2.438 987 L HA 0.677 5.017 4.340 0.000 0.000 0.270 987 L C -0.153 176.711 176.870 -0.010 0.000 0.972 987 L CA -0.873 53.962 54.840 -0.008 0.000 0.831 987 L CB 2.463 44.523 42.059 0.003 0.000 1.273 987 L HN 0.664 nan 8.230 nan 0.000 0.405 988 A N 2.533 125.345 122.820 -0.014 0.000 2.684 988 A HA 0.774 5.094 4.320 0.000 0.000 0.289 988 A C -0.455 177.122 177.584 -0.013 0.000 1.139 988 A CA -0.212 51.816 52.037 -0.015 0.000 0.793 988 A CB 1.174 20.163 19.000 -0.018 0.000 1.334 988 A HN 0.727 nan 8.150 nan 0.000 0.408 989 G N 0.421 109.215 108.800 -0.010 0.000 2.519 989 G HA2 0.647 4.607 3.960 0.000 0.000 0.307 989 G HA3 0.647 4.607 3.960 0.000 0.000 0.307 989 G C -1.747 173.149 174.900 -0.006 0.000 1.266 989 G CA -0.604 44.491 45.100 -0.008 0.000 0.970 989 G HN 0.791 nan 8.290 nan 0.000 0.481 990 L N 0.649 121.872 121.223 -0.001 0.000 2.356 990 L HA 0.713 5.053 4.340 0.000 0.000 0.277 990 L C -0.324 176.550 176.870 0.006 0.000 0.996 990 L CA -1.122 53.720 54.840 0.003 0.000 0.822 990 L CB 1.814 43.878 42.059 0.008 0.000 1.256 990 L HN 0.561 nan 8.230 nan 0.000 0.413 991 K N 5.484 125.885 120.400 0.001 0.000 2.535 991 K HA 0.530 4.850 4.320 0.000 0.000 0.253 991 K C -1.803 174.805 176.600 0.014 0.000 0.953 991 K CA -0.631 55.652 56.287 -0.007 0.000 0.863 991 K CB 1.451 33.910 32.500 -0.068 0.000 1.111 991 K HN 0.640 nan 8.250 nan 0.000 0.431 992 L N 3.557 124.813 121.223 0.055 0.000 2.275 992 L HA 0.467 4.807 4.340 0.000 0.000 0.288 992 L C -1.167 175.790 176.870 0.145 0.000 1.046 992 L CA 0.157 55.044 54.840 0.079 0.000 0.805 992 L CB 1.587 43.689 42.059 0.072 0.000 1.193 992 L HN 0.688 nan 8.230 nan 0.000 0.426 993 S N 4.283 120.061 115.700 0.130 0.000 2.539 993 S HA 0.346 4.816 4.470 0.000 0.000 0.235 993 S C -0.717 173.959 174.600 0.127 0.000 1.326 993 S CA -0.705 57.611 58.200 0.192 0.000 1.183 993 S CB 0.938 64.231 63.200 0.154 0.000 1.073 993 S HN 0.737 nan 8.310 nan 0.000 0.480 994 Q N 3.260 123.125 119.800 0.108 0.000 2.278 994 Q HA 0.536 4.876 4.340 0.000 0.000 0.257 994 Q C -2.806 173.225 176.000 0.052 0.000 0.928 994 Q CA -2.004 53.838 55.803 0.064 0.000 0.932 994 Q CB 1.195 29.960 28.738 0.046 0.000 1.221 994 Q HN 0.244 nan 8.270 nan 0.000 0.434 995 P HA 0.061 nan 4.420 nan 0.000 0.282 995 P C -0.571 176.736 177.300 0.010 0.000 1.249 995 P CA -0.538 62.579 63.100 0.029 0.000 0.806 995 P CB 1.404 33.121 31.700 0.028 0.000 0.984 996 L N 1.921 123.143 121.223 -0.002 0.000 2.262 996 L HA 0.210 4.550 4.340 0.000 0.000 0.197 996 L C 0.982 177.846 176.870 -0.011 0.000 1.073 996 L CA 1.738 56.570 54.840 -0.012 0.000 0.800 996 L CB -0.508 41.534 42.059 -0.028 0.000 0.987 996 L HN 0.651 nan 8.230 nan 0.000 0.470 997 S N -1.910 113.782 115.700 -0.014 0.000 2.840 997 S HA 0.237 4.707 4.470 0.000 0.000 0.307 997 S C -0.684 173.912 174.600 -0.008 0.000 1.180 997 S CA -0.080 58.113 58.200 -0.011 0.000 0.846 997 S CB 0.537 63.727 63.200 -0.017 0.000 1.233 997 S HN 0.351 nan 8.310 nan 0.000 0.548 998 D N -0.072 120.324 120.400 -0.006 0.000 2.663 998 D HA 0.240 4.880 4.640 0.000 0.000 0.243 998 D C 0.087 176.382 176.300 -0.009 0.000 1.218 998 D CA -0.079 53.919 54.000 -0.003 0.000 0.846 998 D CB -0.146 40.655 40.800 0.001 0.000 1.014 998 D HN 0.518 nan 8.370 nan 0.000 0.476 999 K N -0.275 120.112 120.400 -0.022 0.000 2.974 999 K HA 0.360 4.680 4.320 0.000 0.000 0.144 999 K C -1.397 175.158 176.600 -0.075 0.000 1.066 999 K CA -0.084 56.178 56.287 -0.041 0.000 1.110 999 K CB 1.067 33.542 32.500 -0.042 0.000 0.748 999 K HN 0.231 nan 8.250 nan 0.000 0.389 1000 A N 0.219 123.007 122.820 -0.055 0.000 2.590 1000 A HA 0.487 4.807 4.320 0.000 0.000 0.309 1000 A C -1.762 175.802 177.584 -0.034 0.000 1.039 1000 A CA -0.642 51.353 52.037 -0.071 0.000 0.824 1000 A CB 1.103 20.050 19.000 -0.088 0.000 1.247 1000 A HN -0.022 nan 8.150 nan 0.000 0.394 1001 V N 2.326 122.225 119.914 -0.024 0.000 2.482 1001 V HA 0.607 4.727 4.120 0.000 0.000 0.295 1001 V C -0.344 175.730 176.094 -0.033 0.000 1.026 1001 V CA -0.382 61.937 62.300 0.031 0.000 0.856 1001 V CB 1.475 33.370 31.823 0.121 0.000 1.001 1001 V HN 0.836 nan 8.190 nan 0.000 0.424 1002 L N 6.221 127.421 121.223 -0.037 0.000 2.307 1002 L HA 0.842 5.182 4.340 0.000 0.000 0.284 1002 L C -1.029 175.820 176.870 -0.037 0.000 1.023 1002 L CA -0.408 54.324 54.840 -0.178 0.000 0.810 1002 L CB 1.516 43.511 42.059 -0.107 0.000 1.231 1002 L HN 0.764 nan 8.230 nan 0.000 0.423 1003 F N 2.626 122.591 119.950 0.025 0.000 2.631 1003 F HA 0.886 5.413 4.527 0.000 0.000 0.308 1003 F C -0.854 174.968 175.800 0.037 0.000 1.097 1003 F CA -1.167 56.850 58.000 0.028 0.000 0.952 1003 F CB 1.381 40.396 39.000 0.026 0.000 1.307 1003 F HN 0.366 nan 8.300 nan 0.000 0.450 1004 A N 1.245 124.254 122.820 0.314 0.000 2.356 1004 A HA 0.849 5.169 4.320 0.000 0.000 0.310 1004 A C -0.736 176.948 177.584 0.167 0.000 1.075 1004 A CA -0.432 51.731 52.037 0.209 0.000 0.746 1004 A CB 1.124 20.202 19.000 0.129 0.000 1.221 1004 A HN 1.179 nan 8.150 nan 0.000 0.443 1005 T N -0.698 113.940 114.554 0.140 0.000 2.861 1005 T HA 0.841 5.191 4.350 0.000 0.000 0.287 1005 T C -0.440 174.294 174.700 0.057 0.000 1.003 1005 T CA -0.139 62.008 62.100 0.079 0.000 0.977 1005 T CB 1.730 70.632 68.868 0.058 0.000 0.996 1005 T HN 1.853 nan 8.240 nan 0.000 0.448 1006 A N 1.325 124.167 122.820 0.036 0.000 2.449 1006 A HA 1.056 5.376 4.320 0.000 0.000 0.302 1006 A C -0.004 177.586 177.584 0.010 0.000 1.048 1006 A CA -0.507 51.546 52.037 0.026 0.000 0.708 1006 A CB 1.719 20.739 19.000 0.032 0.000 1.274 1006 A HN 1.642 nan 8.150 nan 0.000 0.410 1007 G N -0.775 108.026 108.800 0.001 0.000 2.623 1007 G HA2 0.618 4.578 3.960 0.000 0.000 0.290 1007 G HA3 0.618 4.578 3.960 0.000 0.000 0.290 1007 G C -1.832 173.059 174.900 -0.014 0.000 1.437 1007 G CA -0.118 44.978 45.100 -0.008 0.000 0.798 1007 G HN 1.374 nan 8.290 nan 0.000 0.488 1008 V N -0.304 119.600 119.914 -0.017 0.000 3.113 1008 V HA 0.933 5.053 4.120 0.000 0.000 0.316 1008 V C -1.240 174.837 176.094 -0.028 0.000 1.125 1008 V CA -0.660 61.626 62.300 -0.023 0.000 1.026 1008 V CB 2.094 33.905 31.823 -0.019 0.000 1.080 1008 V HN 1.080 nan 8.190 nan 0.000 0.444 1009 E N 3.042 123.222 120.200 -0.033 0.000 2.428 1009 E HA 0.412 4.762 4.350 0.000 0.000 0.307 1009 E C -1.112 175.462 176.600 -0.043 0.000 0.902 1009 E CA -0.744 55.636 56.400 -0.034 0.000 0.799 1009 E CB 1.394 31.076 29.700 -0.030 0.000 1.351 1009 E HN 0.588 nan 8.360 nan 0.000 0.392 1010 R N 1.560 122.024 120.500 -0.060 0.000 2.596 1010 R HA 0.338 4.678 4.340 0.000 0.000 0.267 1010 R C -1.000 175.234 176.300 -0.110 0.000 1.026 1010 R CA -0.567 55.469 56.100 -0.106 0.000 1.087 1010 R CB 1.105 31.321 30.300 -0.141 0.000 1.132 1010 R HN 0.481 nan 8.270 nan 0.000 0.531 1011 D N 2.191 122.479 120.400 -0.186 0.000 2.280 1011 D HA 0.172 4.812 4.640 0.000 0.000 0.236 1011 D C 0.986 177.187 176.300 -0.165 0.000 1.082 1011 D CA -0.192 53.736 54.000 -0.119 0.000 0.834 1011 D CB 1.542 42.343 40.800 0.002 0.000 1.100 1011 D HN 0.451 nan 8.370 nan 0.000 0.486 1012 L N 2.298 123.478 121.223 -0.072 0.000 2.201 1012 L HA -0.060 4.280 4.340 0.000 0.000 0.212 1012 L C 0.808 177.663 176.870 -0.026 0.000 1.105 1012 L CA 0.692 55.497 54.840 -0.058 0.000 0.775 1012 L CB -0.490 41.553 42.059 -0.028 0.000 0.913 1012 L HN 0.397 nan 8.230 nan 0.000 0.440 1013 N N -0.956 117.752 118.700 0.012 0.000 2.853 1013 N HA 0.226 4.966 4.740 0.000 0.000 0.258 1013 N C -0.328 175.226 175.510 0.073 0.000 1.444 1013 N CA -0.345 52.731 53.050 0.044 0.000 0.837 1013 N CB 0.637 39.147 38.487 0.038 0.000 1.489 1013 N HN -0.126 nan 8.380 nan 0.000 0.529 1014 G N -0.365 108.469 108.800 0.057 0.000 2.432 1014 G HA2 0.354 4.314 3.960 0.000 0.000 0.239 1014 G HA3 0.354 4.314 3.960 0.000 0.000 0.239 1014 G C -0.358 174.523 174.900 -0.032 0.000 1.291 1014 G CA -0.379 44.734 45.100 0.023 0.000 0.863 1014 G HN 0.741 nan 8.290 nan 0.000 0.560 1015 R N 1.967 122.401 120.500 -0.111 0.000 2.500 1015 R HA 0.358 4.698 4.340 0.000 0.000 0.299 1015 R C -1.972 174.065 176.300 -0.439 0.000 1.038 1015 R CA -0.663 55.262 56.100 -0.291 0.000 0.903 1015 R CB 1.681 31.836 30.300 -0.242 0.000 1.177 1015 R HN 0.655 nan 8.270 nan 0.000 0.455 1016 D N 4.003 124.086 120.400 -0.528 0.000 2.947 1016 D HA 0.125 4.765 4.640 0.000 0.000 0.224 1016 D C -1.221 174.867 176.300 -0.354 0.000 1.230 1016 D CA -0.346 53.406 54.000 -0.414 0.000 0.871 1016 D CB 1.202 41.896 40.800 -0.177 0.000 1.671 1016 D HN 0.525 nan 8.370 nan 0.000 0.507 1017 Y N 0.971 121.270 120.300 -0.001 0.000 2.715 1017 Y HA 0.228 4.778 4.550 0.000 0.000 0.255 1017 Y C 0.672 176.594 175.900 0.037 0.000 1.139 1017 Y CA -0.582 57.527 58.100 0.015 0.000 1.151 1017 Y CB 0.375 38.835 38.460 0.000 0.000 1.201 1017 Y HN 0.204 nan 8.280 nan 0.000 0.556 1018 T N 1.560 116.193 114.554 0.130 0.000 2.903 1018 T HA 0.378 4.728 4.350 0.000 0.000 0.314 1018 T C 0.676 175.434 174.700 0.096 0.000 1.078 1018 T CA -0.099 62.064 62.100 0.104 0.000 1.114 1018 T CB 1.078 69.979 68.868 0.054 0.000 0.987 1018 T HN 0.165 nan 8.240 nan 0.000 0.548 1019 V N -0.616 119.341 119.914 0.070 0.000 3.240 1019 V HA 0.901 5.021 4.120 0.000 0.000 0.306 1019 V C -0.232 175.847 176.094 -0.025 0.000 1.227 1019 V CA -1.078 61.235 62.300 0.021 0.000 1.047 1019 V CB 1.728 33.552 31.823 0.001 0.000 1.203 1019 V HN 0.911 nan 8.190 nan 0.000 0.471 1020 T N -0.091 114.420 114.554 -0.073 0.000 2.861 1020 T HA 0.793 5.143 4.350 0.000 0.000 0.287 1020 T C 0.208 174.842 174.700 -0.111 0.000 1.003 1020 T CA 0.208 62.264 62.100 -0.073 0.000 0.977 1020 T CB 0.701 69.538 68.868 -0.051 0.000 0.996 1020 T HN 2.215 nan 8.240 nan 0.000 0.448 1040 H N -1.247 117.809 119.070 -0.024 0.000 4.419 1040 H HA 0.366 4.922 4.556 0.000 0.000 0.194 1040 H C -0.189 175.122 175.328 -0.029 0.000 1.467 1040 H CA -0.310 55.722 56.048 -0.027 0.000 1.118 1040 H CB -0.013 29.735 29.762 -0.022 0.000 1.182 1040 H HN 0.308 nan 8.280 nan 0.000 0.527 1041 T N 2.925 117.552 114.554 0.123 0.000 2.657 1041 T HA -0.117 4.233 4.350 0.000 0.000 0.245 1041 T C -0.069 174.631 174.700 0.001 0.000 1.021 1041 T CA 0.876 62.986 62.100 0.017 0.000 1.155 1041 T CB -0.217 68.651 68.868 0.000 0.000 1.022 1041 T HN 0.252 nan 8.240 nan 0.000 0.477 1042 R N 2.683 123.169 120.500 -0.024 0.000 2.514 1042 R HA 0.511 4.851 4.340 0.000 0.000 0.301 1042 R C -0.196 176.077 176.300 -0.045 0.000 0.962 1042 R CA -0.913 55.158 56.100 -0.048 0.000 0.882 1042 R CB 1.481 31.739 30.300 -0.070 0.000 1.143 1042 R HN 0.483 nan 8.270 nan 0.000 0.452 1043 L N 2.593 123.787 121.223 -0.048 0.000 2.325 1043 L HA 0.570 4.910 4.340 0.000 0.000 0.279 1043 L C -0.333 176.499 176.870 -0.064 0.000 1.054 1043 L CA -0.881 53.939 54.840 -0.034 0.000 0.804 1043 L CB 1.703 43.761 42.059 -0.001 0.000 1.200 1043 L HN 0.295 nan 8.230 nan 0.000 0.436 1044 V N 1.772 121.660 119.914 -0.043 0.000 2.733 1044 V HA 0.721 4.841 4.120 0.000 0.000 0.306 1044 V C -0.279 175.812 176.094 -0.005 0.000 1.084 1044 V CA -0.451 61.816 62.300 -0.056 0.000 0.905 1044 V CB 1.982 33.756 31.823 -0.082 0.000 1.010 1044 V HN 0.943 nan 8.190 nan 0.000 0.424 1045 A N 3.208 126.045 122.820 0.029 0.000 2.386 1045 A HA 1.085 5.405 4.320 0.000 0.000 0.308 1045 A C 0.013 177.611 177.584 0.024 0.000 1.128 1045 A CA -0.055 52.012 52.037 0.050 0.000 0.789 1045 A CB 2.145 21.200 19.000 0.092 0.000 1.325 1045 A HN 1.523 nan 8.150 nan 0.000 0.437 1046 G N -1.132 107.703 108.800 0.058 0.000 2.548 1046 G HA2 0.568 4.528 3.960 0.000 0.000 0.301 1046 G HA3 0.568 4.528 3.960 0.000 0.000 0.301 1046 G C -2.289 172.712 174.900 0.167 0.000 1.349 1046 G CA -0.405 44.740 45.100 0.075 0.000 0.792 1046 G HN 0.837 nan 8.290 nan 0.000 0.481 1047 L N -0.509 120.845 121.223 0.219 0.000 2.333 1047 L HA 1.008 5.348 4.340 0.000 0.000 0.263 1047 L C 0.442 177.413 176.870 0.169 0.000 1.014 1047 L CA 0.000 54.953 54.840 0.189 0.000 0.820 1047 L CB 1.914 44.075 42.059 0.170 0.000 1.352 1047 L HN 1.516 nan 8.230 nan 0.000 0.421 1048 G N 0.674 109.432 108.800 -0.071 0.000 2.556 1048 G HA2 0.708 4.668 3.960 0.000 0.000 0.294 1048 G HA3 0.708 4.668 3.960 0.000 0.000 0.294 1048 G C -2.274 171.845 174.900 -1.301 0.000 1.516 1048 G CA 0.061 44.909 45.100 -0.420 0.000 0.824 1048 G HN 0.806 nan 8.290 nan 0.000 0.535 1049 A N 0.908 123.287 122.820 -0.736 0.000 2.414 1049 A HA 0.841 5.161 4.320 0.000 0.000 0.306 1049 A C -0.813 176.643 177.584 -0.212 0.000 1.054 1049 A CA -0.745 50.963 52.037 -0.548 0.000 0.724 1049 A CB 1.520 20.358 19.000 -0.269 0.000 1.267 1049 A HN 0.548 nan 8.150 nan 0.000 0.418 1050 D N 0.455 120.810 120.400 -0.076 0.000 2.268 1050 D HA 0.586 5.226 4.640 0.000 0.000 0.249 1050 D C -0.972 175.295 176.300 -0.055 0.000 1.008 1050 D CA -0.142 53.876 54.000 0.030 0.000 0.939 1050 D CB 2.275 43.146 40.800 0.118 0.000 1.170 1050 D HN 0.218 nan 8.370 nan 0.000 0.468 1051 V N 1.287 121.146 119.914 -0.093 0.000 2.932 1051 V HA 0.130 4.250 4.120 0.000 0.000 0.307 1051 V C -0.909 174.966 176.094 -0.364 0.000 1.147 1051 V CA -0.787 61.348 62.300 -0.275 0.000 0.951 1051 V CB 2.665 34.235 31.823 -0.421 0.000 1.031 1051 V HN 0.409 nan 8.190 nan 0.000 0.426 1052 E N 3.609 123.595 120.200 -0.357 0.000 2.151 1052 E HA 0.416 4.766 4.350 0.000 0.000 0.275 1052 E C -0.879 175.563 176.600 -0.264 0.000 0.936 1052 E CA -0.298 55.974 56.400 -0.213 0.000 0.777 1052 E CB 1.875 31.542 29.700 -0.055 0.000 1.108 1052 E HN 0.553 nan 8.360 nan 0.000 0.401 1053 F N 0.992 121.017 119.950 0.125 0.000 2.668 1053 F HA 0.288 4.815 4.527 0.000 0.000 0.301 1053 F C 1.265 177.132 175.800 0.112 0.000 1.106 1053 F CA 0.292 58.360 58.000 0.113 0.000 1.289 1053 F CB 0.654 39.736 39.000 0.137 0.000 1.006 1053 F HN 0.779 nan 8.300 nan 0.000 0.535 1054 G N 0.563 109.522 108.800 0.264 0.000 2.659 1054 G HA2 -0.237 3.723 3.960 0.000 0.000 0.214 1054 G HA3 -0.237 3.723 3.960 0.000 0.000 0.214 1054 G C -0.187 174.872 174.900 0.265 0.000 1.191 1054 G CA -0.668 44.557 45.100 0.209 0.000 1.141 1054 G HN 0.037 nan 8.290 nan 0.000 0.581 1055 N N 2.946 121.814 118.700 0.282 0.000 3.193 1055 N HA 0.358 5.098 4.740 0.000 0.000 0.312 1055 N C 1.427 177.270 175.510 0.556 0.000 1.261 1055 N CA 1.795 55.043 53.050 0.330 0.000 1.208 1055 N CB 0.011 38.640 38.487 0.237 0.000 1.471 1055 N HN 1.933 nan 8.380 nan 0.000 0.548 1056 G N 0.163 109.227 108.800 0.440 0.000 2.527 1056 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 1056 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 1056 G C -0.100 175.086 174.900 0.477 0.000 1.177 1056 G CA -0.443 44.911 45.100 0.423 0.000 0.695 1056 G HN 0.399 nan 8.290 nan 0.000 0.517 1057 W N 2.836 124.351 121.300 0.357 0.000 2.187 1057 W HA 0.484 5.144 4.660 0.000 0.000 0.348 1057 W C 0.773 177.468 176.519 0.293 0.000 1.282 1057 W CA 1.188 58.703 57.345 0.283 0.000 1.271 1057 W CB 0.211 29.764 29.460 0.156 0.000 1.170 1057 W HN 0.929 nan 8.180 nan 0.000 0.583 1058 N N -0.265 118.734 118.700 0.498 0.000 2.935 1058 N HA 0.587 5.327 4.740 0.000 0.000 0.248 1058 N C -0.628 175.157 175.510 0.457 0.000 1.276 1058 N CA -0.831 52.497 53.050 0.464 0.000 0.906 1058 N CB 0.614 39.234 38.487 0.222 0.000 1.564 1058 N HN 0.479 nan 8.380 nan 0.000 0.500 1059 G N -0.402 108.708 108.800 0.516 0.000 2.537 1059 G HA2 0.783 4.743 3.960 0.000 0.000 0.297 1059 G HA3 0.783 4.743 3.960 0.000 0.000 0.297 1059 G C -1.131 173.897 174.900 0.214 0.000 1.310 1059 G CA -0.744 44.615 45.100 0.433 0.000 1.027 1059 G HN 0.960 nan 8.290 nan 0.000 0.505 1060 L N -1.461 119.866 121.223 0.174 0.000 2.781 1060 L HA 0.633 4.973 4.340 0.000 0.000 0.256 1060 L C -1.177 175.761 176.870 0.113 0.000 0.930 1060 L CA -0.409 54.508 54.840 0.129 0.000 0.967 1060 L CB 1.503 43.636 42.059 0.123 0.000 1.551 1060 L HN 1.176 nan 8.230 nan 0.000 0.445 1061 A N 4.053 126.933 122.820 0.099 0.000 2.517 1061 A HA 0.962 5.282 4.320 0.000 0.000 0.297 1061 A C -1.635 176.013 177.584 0.107 0.000 1.050 1061 A CA -0.699 51.389 52.037 0.086 0.000 0.694 1061 A CB 1.908 20.939 19.000 0.051 0.000 1.277 1061 A HN 0.527 nan 8.150 nan 0.000 0.400 1062 R N 1.084 121.668 120.500 0.141 0.000 2.548 1062 R HA 0.380 4.721 4.340 0.000 0.000 0.280 1062 R C -2.174 174.258 176.300 0.219 0.000 1.061 1062 R CA -0.463 55.750 56.100 0.189 0.000 0.915 1062 R CB 1.913 32.323 30.300 0.184 0.000 1.210 1062 R HN 0.791 nan 8.270 nan 0.000 0.442 1063 Y N 0.685 121.045 120.300 0.101 0.000 2.376 1063 Y HA 0.541 5.092 4.550 0.000 0.000 0.340 1063 Y C -0.981 174.993 175.900 0.124 0.000 0.965 1063 Y CA -0.426 57.736 58.100 0.104 0.000 1.078 1063 Y CB 2.040 40.554 38.460 0.091 0.000 1.193 1063 Y HN 0.532 nan 8.280 nan 0.000 0.452 1064 S N 5.112 120.382 115.700 -0.716 0.000 2.536 1064 S HA 0.433 4.903 4.470 0.000 0.000 0.298 1064 S C -2.128 171.987 174.600 -0.809 0.000 1.083 1064 S CA -0.570 57.250 58.200 -0.634 0.000 0.995 1064 S CB 1.315 64.360 63.200 -0.259 0.000 1.058 1064 S HN 0.561 nan 8.310 nan 0.000 0.488 1065 Y N 1.885 121.859 120.300 -0.543 0.000 2.331 1065 Y HA 0.638 5.188 4.550 0.000 0.000 0.334 1065 Y C -0.517 175.271 175.900 -0.187 0.000 0.960 1065 Y CA -1.094 56.827 58.100 -0.299 0.000 1.130 1065 Y CB 0.934 39.340 38.460 -0.090 0.000 1.164 1065 Y HN 0.752 nan 8.280 nan 0.000 0.458 1066 A N 3.856 126.215 122.820 -0.769 0.000 2.271 1066 A HA 0.721 5.041 4.320 0.000 0.000 0.317 1066 A C -0.054 177.046 177.584 -0.807 0.000 1.245 1066 A CA -0.133 51.564 52.037 -0.566 0.000 0.857 1066 A CB 0.204 18.995 19.000 -0.349 0.000 1.175 1066 A HN 1.101 nan 8.150 nan 0.000 0.512 1067 G N 1.441 109.967 108.800 -0.456 0.000 3.164 1067 G HA2 0.616 4.576 3.960 0.000 0.000 0.312 1067 G HA3 0.616 4.576 3.960 0.000 0.000 0.312 1067 G C 0.095 174.932 174.900 -0.106 0.000 1.530 1067 G CA 0.594 45.508 45.100 -0.310 0.000 1.079 1067 G HN 1.153 nan 8.290 nan 0.000 0.527 1068 S N 0.450 116.091 115.700 -0.098 0.000 2.694 1068 S HA 0.880 5.350 4.470 0.000 0.000 0.278 1068 S C 0.537 175.140 174.600 0.006 0.000 1.152 1068 S CA -0.207 57.975 58.200 -0.030 0.000 1.010 1068 S CB 0.514 63.697 63.200 -0.028 0.000 1.104 1068 S HN 1.166 nan 8.310 nan 0.000 0.547 1069 K N 0.961 121.372 120.400 0.017 0.000 2.292 1069 K HA 0.613 4.933 4.320 0.000 0.000 0.270 1069 K C -0.072 176.541 176.600 0.022 0.000 1.062 1069 K CA -0.424 55.880 56.287 0.028 0.000 0.916 1069 K CB -0.362 32.155 32.500 0.028 0.000 1.166 1069 K HN 0.685 nan 8.250 nan 0.000 0.458 1070 Q N -1.870 117.945 119.800 0.026 0.000 2.433 1070 Q HA -0.138 4.202 4.340 0.000 0.000 0.281 1070 Q C -0.814 175.198 176.000 0.019 0.000 1.201 1070 Q CA 1.147 56.965 55.803 0.025 0.000 0.824 1070 Q CB -2.852 25.900 28.738 0.023 0.000 1.193 1070 Q HN 1.911 nan 8.270 nan 0.000 0.455 1071 Y N -2.515 117.788 120.300 0.006 0.000 2.021 1071 Y HA 0.477 5.027 4.550 0.000 0.000 0.311 1071 Y C 0.126 175.972 175.900 -0.090 0.000 1.169 1071 Y CA -0.292 57.796 58.100 -0.020 0.000 1.734 1071 Y CB -0.279 38.169 38.460 -0.021 0.000 1.269 1071 Y HN 0.372 nan 8.280 nan 0.000 0.385 1072 G N 1.972 110.726 108.800 -0.077 0.000 2.367 1072 G HA2 0.524 4.484 3.960 0.000 0.000 0.314 1072 G HA3 0.524 4.484 3.960 0.000 0.000 0.314 1072 G C -0.495 174.239 174.900 -0.277 0.000 1.130 1072 G CA -0.426 44.536 45.100 -0.230 0.000 0.864 1072 G HN 0.932 nan 8.290 nan 0.000 0.486 1073 N N 0.364 118.735 118.700 -0.548 0.000 2.249 1073 N HA 0.221 4.961 4.740 0.000 0.000 0.296 1073 N C -1.394 173.889 175.510 -0.379 0.000 1.051 1073 N CA -0.550 52.302 53.050 -0.331 0.000 0.815 1073 N CB 1.647 40.015 38.487 -0.199 0.000 1.487 1073 N HN 0.497 nan 8.380 nan 0.000 0.475 1074 H N 1.088 120.253 119.070 0.158 0.000 2.511 1074 H HA 0.275 4.831 4.556 0.000 0.000 0.328 1074 H C -0.741 174.684 175.328 0.162 0.000 1.044 1074 H CA -0.404 55.800 56.048 0.259 0.000 1.212 1074 H CB 1.653 31.658 29.762 0.404 0.000 1.428 1074 H HN 0.313 nan 8.280 nan 0.000 0.483 1075 S N 2.580 118.378 115.700 0.163 0.000 2.605 1075 S HA 0.579 5.049 4.470 0.000 0.000 0.308 1075 S C -0.161 174.539 174.600 0.166 0.000 1.113 1075 S CA -0.709 57.560 58.200 0.116 0.000 1.049 1075 S CB 0.887 64.094 63.200 0.012 0.000 1.001 1075 S HN 0.860 nan 8.310 nan 0.000 0.480 1076 G N 3.971 112.892 108.800 0.202 0.000 2.644 1076 G HA2 0.531 4.491 3.960 0.000 0.000 0.300 1076 G HA3 0.531 4.491 3.960 0.000 0.000 0.300 1076 G C -0.945 174.032 174.900 0.128 0.000 1.395 1076 G CA -0.620 44.608 45.100 0.214 0.000 0.964 1076 G HN 0.658 nan 8.290 nan 0.000 0.511 1077 R N 1.186 121.754 120.500 0.114 0.000 2.604 1077 R HA 0.766 5.106 4.340 0.000 0.000 0.287 1077 R C -1.276 175.074 176.300 0.085 0.000 0.970 1077 R CA -0.608 55.541 56.100 0.082 0.000 0.946 1077 R CB 2.294 32.632 30.300 0.064 0.000 1.127 1077 R HN 0.327 nan 8.270 nan 0.000 0.473 1078 V N 1.702 121.658 119.914 0.070 0.000 2.789 1078 V HA 0.672 4.792 4.120 0.000 0.000 0.300 1078 V C -0.598 175.535 176.094 0.065 0.000 1.184 1078 V CA -0.371 61.973 62.300 0.073 0.000 0.930 1078 V CB 2.082 33.945 31.823 0.066 0.000 1.041 1078 V HN 1.012 nan 8.190 nan 0.000 0.430 1079 G N 2.712 111.558 108.800 0.076 0.000 2.506 1079 G HA2 0.682 4.642 3.960 0.000 0.000 0.292 1079 G HA3 0.682 4.642 3.960 0.000 0.000 0.292 1079 G C -1.045 173.908 174.900 0.088 0.000 1.425 1079 G CA 0.166 45.307 45.100 0.068 0.000 0.788 1079 G HN 1.309 nan 8.290 nan 0.000 0.490 1080 V N -2.072 117.886 119.914 0.074 0.000 3.503 1080 V HA 1.071 5.191 4.120 0.000 0.000 0.294 1080 V C 0.633 176.738 176.094 0.019 0.000 1.102 1080 V CA -0.165 62.186 62.300 0.086 0.000 0.979 1080 V CB 1.324 33.207 31.823 0.101 0.000 1.240 1080 V HN 2.338 nan 8.190 nan 0.000 0.444 1081 G N -1.184 107.594 108.800 -0.037 0.000 2.473 1081 G HA2 0.473 4.433 3.960 0.000 0.000 0.298 1081 G HA3 0.473 4.433 3.960 0.000 0.000 0.298 1081 G C -2.492 172.348 174.900 -0.100 0.000 1.575 1081 G CA -0.466 44.597 45.100 -0.062 0.000 0.846 1081 G HN 1.126 nan 8.290 nan 0.000 0.585 1082 Y N 1.934 122.051 120.300 -0.305 0.000 2.338 1082 Y HA 0.685 5.235 4.550 0.000 0.000 0.333 1082 Y C 0.066 175.889 175.900 -0.128 0.000 0.968 1082 Y CA -1.621 56.265 58.100 -0.356 0.000 1.123 1082 Y CB 1.582 39.744 38.460 -0.497 0.000 1.165 1082 Y HN 0.707 nan 8.280 nan 0.000 0.452 1083 R N 5.783 126.175 120.500 -0.179 0.000 2.346 1083 R HA 0.458 4.798 4.340 0.000 0.000 0.311 1083 R C -1.665 174.459 176.300 -0.293 0.000 0.983 1083 R CA -0.167 55.829 56.100 -0.173 0.000 0.880 1083 R CB 0.724 30.991 30.300 -0.054 0.000 1.100 1083 R HN 0.532 nan 8.270 nan 0.000 0.453 1084 F N 0.000 119.731 119.950 -0.365 0.000 2.286 1084 F HA 0.000 4.527 4.527 0.000 0.000 0.279 1084 F CA 0.000 57.815 58.000 -0.308 0.000 1.383 1084 F CB 0.000 38.846 39.000 -0.256 0.000 1.145 1084 F HN 0.000 nan 8.300 nan 0.000 0.574