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 2xgf_1_B DATA FIRST_RESID 811 DATA SEQUENCE SSYPIGAPIP WPSDSVPAGF ALMEGQTFDK SAYPKLAVAY PSGVIPDMRG DATA SEQUENCE QTIKGKPSGR AVLSAEADGV KAHSHSASAS STDLGTKTTS SFDYGTKGTN DATA SEQUENCE STGGHTHSGS GSTSTNGEHS HYIEAWNGTG VGGNKMSSYA ISYRAGGSNT DATA SEQUENCE NAAGNHSHTF SFGTSSAGDH SHSVGIGAHT HTVAIGSHGH TITVNSTGNT DATA SEQUENCE ENTVKNIAFN YIVRLA 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 811 S HA 0.000 nan 4.470 nan 0.000 0.327 811 S C 0.000 174.625 174.600 0.042 0.000 1.055 811 S CA 0.000 58.218 58.200 0.030 0.000 1.107 811 S CB 0.000 63.216 63.200 0.026 0.000 0.593 812 S N 2.298 118.043 115.700 0.076 0.000 2.470 812 S HA 0.183 4.643 4.470 -0.015 0.000 0.225 812 S C 0.150 174.855 174.600 0.175 0.000 1.006 812 S CA 0.367 58.626 58.200 0.099 0.000 0.934 812 S CB -0.139 63.118 63.200 0.095 0.000 0.778 812 S HN 0.753 nan 8.310 nan 0.000 0.517 813 Y N 3.290 123.604 120.300 0.024 0.000 2.445 813 Y HA 0.472 5.013 4.550 -0.014 0.000 0.332 813 Y C -2.716 173.195 175.900 0.019 0.000 1.037 813 Y CA -2.707 55.410 58.100 0.029 0.000 1.296 813 Y CB 1.270 39.761 38.460 0.051 0.000 1.099 813 Y HN 0.115 nan 8.280 nan 0.000 0.496 814 P HA 0.123 nan 4.420 nan 0.000 0.269 814 P C -0.024 177.222 177.300 -0.090 0.000 1.209 814 P CA 0.134 63.170 63.100 -0.108 0.000 0.776 814 P CB 1.348 32.962 31.700 -0.145 0.000 0.876 815 I N 1.321 121.864 120.570 -0.044 0.000 2.752 815 I HA 0.111 4.272 4.170 -0.015 0.000 0.289 815 I C 1.782 177.863 176.117 -0.059 0.000 1.197 815 I CA 1.767 63.046 61.300 -0.036 0.000 1.432 815 I CB -0.456 37.515 38.000 -0.048 0.000 1.359 815 I HN 0.811 nan 8.210 nan 0.000 0.571 816 G N 4.098 112.894 108.800 -0.005 0.000 2.308 816 G HA2 -0.215 3.736 3.960 -0.015 0.000 0.221 816 G HA3 -0.215 3.736 3.960 -0.015 0.000 0.221 816 G C 0.492 175.418 174.900 0.044 0.000 1.032 816 G CA -0.160 44.959 45.100 0.033 0.000 0.623 816 G HN 1.027 nan 8.290 nan 0.000 0.506 817 A N 2.273 125.062 122.820 -0.051 0.000 2.546 817 A HA 0.566 4.877 4.320 -0.015 0.000 0.243 817 A C -1.589 176.137 177.584 0.236 0.000 1.063 817 A CA -0.002 52.005 52.037 -0.050 0.000 0.757 817 A CB -0.116 18.587 19.000 -0.495 0.000 0.991 817 A HN 0.266 nan 8.150 nan 0.000 0.503 818 P HA 0.283 nan 4.420 nan 0.000 0.271 818 P C -0.765 176.809 177.300 0.458 0.000 1.216 818 P CA 0.400 63.679 63.100 0.300 0.000 0.771 818 P CB 0.410 32.160 31.700 0.084 0.000 0.864 819 I N 5.592 126.415 120.570 0.422 0.000 2.389 819 I HA 0.297 4.458 4.170 -0.015 0.000 0.288 819 I C -2.170 174.072 176.117 0.209 0.000 0.999 819 I CA -2.743 58.709 61.300 0.253 0.000 1.129 819 I CB 2.241 40.311 38.000 0.117 0.000 1.288 819 I HN 0.131 nan 8.210 nan 0.000 0.444 820 P HA 0.001 nan 4.420 nan 0.000 0.281 820 P C -1.175 176.151 177.300 0.043 0.000 1.286 820 P CA -0.129 62.785 63.100 -0.311 0.000 0.772 820 P CB 0.603 31.933 31.700 -0.616 0.000 0.862 821 W N 8.000 129.284 121.300 -0.027 0.000 2.587 821 W HA 0.302 4.953 4.660 -0.015 0.000 0.324 821 W C -2.054 174.537 176.519 0.120 0.000 1.040 821 W CA -3.000 54.365 57.345 0.033 0.000 1.222 821 W CB 2.886 32.306 29.460 -0.067 0.000 1.381 821 W HN 0.300 nan 8.180 nan 0.000 0.483 822 P HA 0.001 nan 4.420 nan 0.000 0.255 822 P C 0.155 177.038 177.300 -0.694 0.000 1.248 822 P CA 0.511 63.211 63.100 -0.666 0.000 0.807 822 P CB 0.798 32.156 31.700 -0.570 0.000 1.150 823 S N -0.432 114.768 115.700 -0.834 0.000 2.599 823 S HA 0.357 4.818 4.470 -0.015 0.000 0.294 823 S C 0.498 175.083 174.600 -0.024 0.000 1.094 823 S CA -0.557 57.422 58.200 -0.367 0.000 0.931 823 S CB 1.178 64.212 63.200 -0.277 0.000 1.093 823 S HN -0.282 nan 8.310 nan 0.000 0.488 824 D N 1.545 121.950 120.400 0.009 0.000 2.363 824 D HA 0.114 4.745 4.640 -0.015 0.000 0.220 824 D C -0.096 176.279 176.300 0.126 0.000 0.994 824 D CA 0.622 54.664 54.000 0.070 0.000 0.890 824 D CB 0.094 40.906 40.800 0.019 0.000 0.906 824 D HN 0.361 nan 8.370 nan 0.000 0.530 825 S N 0.578 116.384 115.700 0.176 0.000 2.411 825 S HA 0.291 4.752 4.470 -0.015 0.000 0.294 825 S C 0.164 174.913 174.600 0.248 0.000 1.115 825 S CA -0.645 57.660 58.200 0.177 0.000 1.071 825 S CB 1.944 65.232 63.200 0.147 0.000 0.967 825 S HN -0.142 nan 8.310 nan 0.000 0.488 826 V N 6.690 126.661 119.914 0.094 0.000 2.389 826 V HA 0.232 4.343 4.120 -0.015 0.000 0.264 826 V C -1.645 174.369 176.094 -0.133 0.000 1.049 826 V CA -1.803 60.449 62.300 -0.081 0.000 0.932 826 V CB -0.002 31.800 31.823 -0.035 0.000 1.011 826 V HN 0.664 nan 8.190 nan 0.000 0.475 827 P HA 0.120 nan 4.420 nan 0.000 0.266 827 P C -0.079 177.236 177.300 0.026 0.000 1.193 827 P CA -0.072 62.920 63.100 -0.180 0.000 0.770 827 P CB 0.598 32.045 31.700 -0.421 0.000 0.836 828 A N 1.798 124.651 122.820 0.055 0.000 2.540 828 A HA 0.403 4.714 4.320 -0.015 0.000 0.239 828 A C 1.488 179.135 177.584 0.105 0.000 1.061 828 A CA 0.749 52.826 52.037 0.067 0.000 0.758 828 A CB -1.174 17.852 19.000 0.043 0.000 0.991 828 A HN 0.987 nan 8.150 nan 0.000 0.502 829 G N 0.373 109.174 108.800 0.001 0.000 2.176 829 G HA2 -0.193 3.758 3.960 -0.015 0.000 0.232 829 G HA3 -0.193 3.758 3.960 -0.015 0.000 0.232 829 G C -0.071 174.548 174.900 -0.469 0.000 0.986 829 G CA 0.332 45.314 45.100 -0.197 0.000 0.643 829 G HN 0.810 nan 8.290 nan 0.000 0.522 830 F N 0.635 120.491 119.950 -0.157 0.000 2.593 830 F HA 0.817 5.337 4.527 -0.013 0.000 0.320 830 F C 0.332 176.030 175.800 -0.170 0.000 1.060 830 F CA -0.388 57.501 58.000 -0.186 0.000 0.940 830 F CB 2.416 41.264 39.000 -0.253 0.000 1.268 830 F HN 0.406 nan 8.300 nan 0.000 0.475 831 A N 1.917 124.749 122.820 0.020 0.000 2.422 831 A HA 0.674 4.985 4.320 -0.015 0.000 0.302 831 A C -1.560 176.030 177.584 0.009 0.000 1.041 831 A CA -0.781 51.242 52.037 -0.024 0.000 0.708 831 A CB 1.346 20.280 19.000 -0.109 0.000 1.257 831 A HN 0.743 nan 8.150 nan 0.000 0.414 832 L N 2.238 123.475 121.223 0.024 0.000 2.578 832 L HA 0.155 4.486 4.340 -0.015 0.000 0.279 832 L C 0.394 177.282 176.870 0.031 0.000 1.227 832 L CA 0.930 55.801 54.840 0.052 0.000 0.900 832 L CB -0.002 42.092 42.059 0.058 0.000 1.144 832 L HN 0.688 nan 8.230 nan 0.000 0.496 833 M N 5.998 125.634 119.600 0.061 0.000 2.383 833 M HA 0.144 4.615 4.480 -0.015 0.000 0.337 833 M C 0.386 176.699 176.300 0.022 0.000 1.422 833 M CA 0.582 55.891 55.300 0.014 0.000 1.333 833 M CB 0.075 32.695 32.600 0.032 0.000 1.488 833 M HN 0.627 nan 8.290 nan 0.000 0.454 834 E N 1.113 121.313 120.200 -0.001 0.000 2.630 834 E HA 0.231 4.572 4.350 -0.015 0.000 0.218 834 E C 1.088 177.690 176.600 0.003 0.000 0.977 834 E CA 0.036 56.444 56.400 0.013 0.000 1.038 834 E CB 0.969 30.680 29.700 0.019 0.000 1.051 834 E HN 1.078 nan 8.360 nan 0.000 0.487 835 G N 2.277 111.066 108.800 -0.017 0.000 2.175 835 G HA2 -0.284 3.667 3.960 -0.015 0.000 0.244 835 G HA3 -0.284 3.667 3.960 -0.015 0.000 0.244 835 G C 0.301 175.201 174.900 0.001 0.000 0.982 835 G CA 0.324 45.417 45.100 -0.012 0.000 0.641 835 G HN 0.272 nan 8.290 nan 0.000 0.527 836 Q N 1.189 120.993 119.800 0.007 0.000 2.394 836 Q HA 0.482 4.813 4.340 -0.015 0.000 0.248 836 Q C -0.177 175.867 176.000 0.074 0.000 0.992 836 Q CA 0.361 56.185 55.803 0.034 0.000 0.888 836 Q CB 0.564 29.324 28.738 0.037 0.000 1.257 836 Q HN 0.177 nan 8.270 nan 0.000 0.462 837 T N 3.255 117.851 114.554 0.070 0.000 2.904 837 T HA 0.507 4.848 4.350 -0.015 0.000 0.290 837 T C -0.289 174.505 174.700 0.158 0.000 1.018 837 T CA -0.289 61.851 62.100 0.067 0.000 1.075 837 T CB 0.039 68.904 68.868 -0.005 0.000 0.986 837 T HN 0.518 nan 8.240 nan 0.000 0.523 838 F N -0.252 119.713 119.950 0.025 0.000 2.620 838 F HA 0.687 5.206 4.527 -0.015 0.000 0.320 838 F C -0.746 175.120 175.800 0.110 0.000 1.069 838 F CA -1.701 56.343 58.000 0.072 0.000 0.953 838 F CB 0.977 40.008 39.000 0.052 0.000 1.322 838 F HN 0.287 nan 8.300 nan 0.000 0.479 839 D N 1.538 122.105 120.400 0.278 0.000 2.339 839 D HA 0.233 4.864 4.640 -0.015 0.000 0.241 839 D C 0.339 176.729 176.300 0.151 0.000 1.183 839 D CA -0.095 53.961 54.000 0.093 0.000 0.859 839 D CB 1.470 42.324 40.800 0.089 0.000 1.067 839 D HN 0.669 nan 8.370 nan 0.000 0.484 840 K N 1.276 121.620 120.400 -0.093 0.000 2.288 840 K HA -0.015 4.295 4.320 -0.015 0.000 0.201 840 K C 1.746 178.390 176.600 0.073 0.000 1.048 840 K CA 0.563 56.854 56.287 0.006 0.000 0.956 840 K CB 0.285 32.702 32.500 -0.139 0.000 0.746 840 K HN 0.216 nan 8.250 nan 0.000 0.461 841 S N 0.696 116.399 115.700 0.006 0.000 2.377 841 S HA -0.029 4.432 4.470 -0.015 0.000 0.223 841 S C 2.099 176.665 174.600 -0.056 0.000 1.030 841 S CA 0.907 59.098 58.200 -0.016 0.000 0.970 841 S CB -0.042 63.138 63.200 -0.034 0.000 0.830 841 S HN 0.406 nan 8.310 nan 0.000 0.473 842 A N 0.340 123.082 122.820 -0.130 0.000 1.933 842 A HA -0.022 4.289 4.320 -0.015 0.000 0.218 842 A C 0.397 177.692 177.584 -0.481 0.000 1.175 842 A CA 1.184 52.996 52.037 -0.375 0.000 0.628 842 A CB -0.405 18.246 19.000 -0.581 0.000 0.814 842 A HN 0.535 nan 8.150 nan 0.000 0.444 843 Y N -0.680 119.704 120.300 0.139 0.000 2.638 843 Y HA 0.291 4.833 4.550 -0.015 0.000 0.367 843 Y C -1.831 174.170 175.900 0.169 0.000 1.001 843 Y CA -2.641 55.542 58.100 0.138 0.000 1.133 843 Y CB 0.663 39.216 38.460 0.156 0.000 1.199 843 Y HN 0.241 nan 8.280 nan 0.000 0.642 844 P HA -0.132 nan 4.420 nan 0.000 0.219 844 P C 1.137 178.519 177.300 0.138 0.000 1.150 844 P CA 1.228 64.419 63.100 0.151 0.000 0.814 844 P CB 0.653 32.398 31.700 0.074 0.000 0.787 845 K N -0.319 120.147 120.400 0.111 0.000 2.097 845 K HA -0.049 4.262 4.320 -0.015 0.000 0.205 845 K C 2.086 178.721 176.600 0.059 0.000 1.050 845 K CA 0.602 56.927 56.287 0.062 0.000 0.938 845 K CB -1.220 31.299 32.500 0.031 0.000 0.718 845 K HN 0.155 nan 8.250 nan 0.000 0.442 846 L N 1.242 122.514 121.223 0.082 0.000 2.141 846 L HA -0.030 4.301 4.340 -0.015 0.000 0.209 846 L C 2.108 179.120 176.870 0.238 0.000 1.094 846 L CA 1.486 56.341 54.840 0.024 0.000 0.763 846 L CB -0.665 41.233 42.059 -0.268 0.000 0.908 846 L HN 0.127 nan 8.230 nan 0.000 0.437 847 A N -1.531 121.537 122.820 0.414 0.000 2.015 847 A HA -0.099 4.212 4.320 -0.015 0.000 0.219 847 A C 2.237 179.948 177.584 0.210 0.000 1.163 847 A CA 1.583 53.885 52.037 0.442 0.000 0.646 847 A CB -0.818 18.361 19.000 0.300 0.000 0.806 847 A HN 0.273 nan 8.150 nan 0.000 0.448 848 V N -0.252 119.730 119.914 0.114 0.000 2.307 848 V HA -0.236 3.875 4.120 -0.015 0.000 0.245 848 V C 3.030 179.102 176.094 -0.036 0.000 1.045 848 V CA 1.954 64.272 62.300 0.030 0.000 1.024 848 V CB -1.109 30.717 31.823 0.006 0.000 0.651 848 V HN 0.596 nan 8.190 nan 0.000 0.449 849 A N -1.601 121.158 122.820 -0.101 0.000 1.930 849 A HA -0.075 4.236 4.320 -0.015 0.000 0.217 849 A C 1.107 178.391 177.584 -0.500 0.000 1.175 849 A CA 1.168 52.994 52.037 -0.353 0.000 0.627 849 A CB -0.319 18.387 19.000 -0.490 0.000 0.815 849 A HN 0.619 nan 8.150 nan 0.000 0.443 850 Y N -1.521 118.846 120.300 0.112 0.000 2.748 850 Y HA 0.326 4.867 4.550 -0.015 0.000 0.359 850 Y C -2.088 173.932 175.900 0.200 0.000 1.030 850 Y CA -1.870 56.332 58.100 0.170 0.000 1.169 850 Y CB 1.136 39.746 38.460 0.251 0.000 1.127 850 Y HN 0.175 nan 8.280 nan 0.000 0.644 851 P HA -0.169 nan 4.420 nan 0.000 0.225 851 P C 1.524 178.873 177.300 0.082 0.000 1.148 851 P CA 1.573 64.741 63.100 0.114 0.000 0.779 851 P CB 0.293 32.028 31.700 0.059 0.000 0.780 852 S N -1.727 114.041 115.700 0.114 0.000 2.522 852 S HA 0.130 4.590 4.470 -0.015 0.000 0.227 852 S C 1.771 176.371 174.600 -0.001 0.000 0.986 852 S CA 0.650 58.886 58.200 0.060 0.000 0.929 852 S CB -1.406 61.844 63.200 0.084 0.000 0.769 852 S HN 0.269 nan 8.310 nan 0.000 0.529 853 G N 0.017 108.802 108.800 -0.025 0.000 2.148 853 G HA2 -0.226 3.725 3.960 -0.015 0.000 0.254 853 G HA3 -0.226 3.725 3.960 -0.015 0.000 0.254 853 G C -0.021 174.785 174.900 -0.156 0.000 0.981 853 G CA 0.202 45.074 45.100 -0.379 0.000 0.670 853 G HN 0.820 nan 8.290 nan 0.000 0.528 854 V N 2.116 122.107 119.914 0.128 0.000 2.540 854 V HA 0.553 4.664 4.120 -0.015 0.000 0.302 854 V C 0.399 176.506 176.094 0.021 0.000 1.035 854 V CA -1.277 61.090 62.300 0.112 0.000 0.873 854 V CB 1.844 33.692 31.823 0.041 0.000 0.992 854 V HN 0.208 nan 8.190 nan 0.000 0.428 855 I N 6.137 126.657 120.570 -0.083 0.000 2.371 855 I HA 0.326 4.487 4.170 -0.015 0.000 0.290 855 I C -2.213 173.755 176.117 -0.249 0.000 1.028 855 I CA -2.714 58.336 61.300 -0.418 0.000 1.345 855 I CB 0.948 38.755 38.000 -0.322 0.000 1.407 855 I HN 0.356 nan 8.210 nan 0.000 0.501 856 P HA -0.016 nan 4.420 nan 0.000 0.266 856 P C -0.339 176.921 177.300 -0.068 0.000 1.195 856 P CA -0.057 62.983 63.100 -0.100 0.000 0.768 856 P CB 0.512 32.181 31.700 -0.052 0.000 0.838 857 D N 3.131 123.515 120.400 -0.027 0.000 2.352 857 D HA 0.077 4.708 4.640 -0.015 0.000 0.245 857 D C 0.635 176.941 176.300 0.010 0.000 1.224 857 D CA 0.018 54.017 54.000 -0.001 0.000 0.879 857 D CB 0.282 41.087 40.800 0.009 0.000 1.057 857 D HN 0.110 nan 8.370 nan 0.000 0.491 858 M N 2.446 122.063 119.600 0.029 0.000 2.561 858 M HA 0.087 4.558 4.480 -0.015 0.000 0.238 858 M C 0.420 176.795 176.300 0.125 0.000 1.131 858 M CA 0.116 55.444 55.300 0.047 0.000 1.046 858 M CB -0.408 32.214 32.600 0.037 0.000 1.532 858 M HN 0.169 nan 8.290 nan 0.000 0.497 859 R N 0.445 121.008 120.500 0.105 0.000 2.449 859 R HA 0.284 4.615 4.340 -0.015 0.000 0.296 859 R C 1.292 177.644 176.300 0.086 0.000 1.047 859 R CA 0.747 56.910 56.100 0.106 0.000 1.018 859 R CB -0.124 30.221 30.300 0.076 0.000 0.962 859 R HN 0.516 nan 8.270 nan 0.000 0.428 860 G N 1.556 110.414 108.800 0.096 0.000 2.184 860 G HA2 -0.254 3.697 3.960 -0.015 0.000 0.264 860 G HA3 -0.254 3.697 3.960 -0.015 0.000 0.264 860 G C -0.018 174.932 174.900 0.082 0.000 0.975 860 G CA -0.055 45.092 45.100 0.078 0.000 0.642 860 G HN 0.493 nan 8.290 nan 0.000 0.536 861 Q N 0.370 120.231 119.800 0.101 0.000 2.226 861 Q HA 0.664 4.995 4.340 -0.015 0.000 0.256 861 Q C -0.081 175.986 176.000 0.112 0.000 0.962 861 Q CA -0.083 55.765 55.803 0.075 0.000 0.887 861 Q CB 1.670 30.424 28.738 0.027 0.000 1.282 861 Q HN 0.233 nan 8.270 nan 0.000 0.449 862 T N 1.063 115.661 114.554 0.073 0.000 2.918 862 T HA 0.593 4.934 4.350 -0.015 0.000 0.286 862 T C 0.422 175.132 174.700 0.017 0.000 1.026 862 T CA -0.559 61.590 62.100 0.083 0.000 1.031 862 T CB 0.861 69.772 68.868 0.073 0.000 1.046 862 T HN 0.329 nan 8.240 nan 0.000 0.479 863 I N 2.290 122.866 120.570 0.010 0.000 2.395 863 I HA 0.390 4.551 4.170 -0.015 0.000 0.289 863 I C 0.292 176.411 176.117 0.004 0.000 1.023 863 I CA -0.340 60.944 61.300 -0.026 0.000 1.350 863 I CB 0.941 38.917 38.000 -0.041 0.000 1.409 863 I HN 0.332 nan 8.210 nan 0.000 0.507 864 K N 4.532 124.930 120.400 -0.004 0.000 2.397 864 K HA 0.520 4.831 4.320 -0.015 0.000 0.253 864 K C -0.158 176.441 176.600 -0.002 0.000 0.932 864 K CA -0.629 55.660 56.287 0.003 0.000 0.795 864 K CB 1.802 34.305 32.500 0.005 0.000 1.159 864 K HN 0.730 nan 8.250 nan 0.000 0.424 865 G N 3.236 112.037 108.800 0.001 0.000 2.305 865 G HA2 -0.033 3.918 3.960 -0.015 0.000 0.243 865 G HA3 -0.033 3.918 3.960 -0.015 0.000 0.243 865 G C -0.517 174.381 174.900 -0.003 0.000 1.288 865 G CA -0.149 44.949 45.100 -0.003 0.000 0.901 865 G HN 0.617 nan 8.290 nan 0.000 0.516 866 K N 3.692 124.088 120.400 -0.007 0.000 2.382 866 K HA 0.140 4.451 4.320 -0.015 0.000 0.286 866 K C -1.525 175.073 176.600 -0.004 0.000 1.062 866 K CA -1.059 55.224 56.287 -0.005 0.000 1.000 866 K CB 0.481 32.976 32.500 -0.009 0.000 0.954 866 K HN 0.363 nan 8.250 nan 0.000 0.470 867 P HA 0.124 nan 4.420 nan 0.000 0.278 867 P C -0.825 176.474 177.300 -0.001 0.000 1.258 867 P CA -0.589 62.510 63.100 -0.001 0.000 0.811 867 P CB 0.876 32.577 31.700 0.001 0.000 1.063 868 S N -0.421 115.278 115.700 -0.001 0.000 2.558 868 S HA 0.339 4.800 4.470 -0.015 0.000 0.291 868 S C 1.392 175.992 174.600 0.000 0.000 1.306 868 S CA 1.032 59.232 58.200 -0.001 0.000 1.056 868 S CB -0.377 62.822 63.200 -0.001 0.000 0.836 868 S HN 0.993 nan 8.310 nan 0.000 0.504 869 G N 1.730 110.530 108.800 0.001 0.000 2.175 869 G HA2 -0.230 3.720 3.960 -0.015 0.000 0.244 869 G HA3 -0.230 3.720 3.960 -0.015 0.000 0.244 869 G C -0.046 174.855 174.900 0.003 0.000 0.982 869 G CA 0.204 45.305 45.100 0.002 0.000 0.641 869 G HN 0.782 nan 8.290 nan 0.000 0.527 870 R N 0.125 120.626 120.500 0.002 0.000 2.621 870 R HA 0.720 5.051 4.340 -0.015 0.000 0.284 870 R C 0.311 176.612 176.300 0.002 0.000 0.998 870 R CA 0.030 56.132 56.100 0.003 0.000 0.895 870 R CB 1.290 31.592 30.300 0.004 0.000 1.195 870 R HN 0.723 nan 8.270 nan 0.000 0.450 871 A N 3.031 125.853 122.820 0.004 0.000 2.351 871 A HA 0.268 4.579 4.320 -0.015 0.000 0.257 871 A C -0.175 177.412 177.584 0.005 0.000 1.087 871 A CA -0.479 51.561 52.037 0.005 0.000 0.798 871 A CB 1.008 20.013 19.000 0.008 0.000 1.033 871 A HN 0.569 nan 8.150 nan 0.000 0.488 872 V N 3.426 123.341 119.914 0.002 0.000 2.694 872 V HA 0.081 4.192 4.120 -0.015 0.000 0.306 872 V C 1.013 177.116 176.094 0.015 0.000 1.054 872 V CA 1.326 63.626 62.300 0.001 0.000 1.161 872 V CB -0.210 31.607 31.823 -0.010 0.000 0.916 872 V HN 0.966 nan 8.190 nan 0.000 0.490 873 L N 3.372 124.606 121.223 0.019 0.000 4.937 873 L HA -0.161 4.170 4.340 -0.015 0.000 0.422 873 L C 0.807 177.692 176.870 0.026 0.000 1.059 873 L CA 0.653 55.514 54.840 0.035 0.000 1.111 873 L CB -2.162 39.939 42.059 0.069 0.000 2.033 873 L HN 0.888 nan 8.230 nan 0.000 0.708 874 S N -0.256 115.455 115.700 0.017 0.000 2.576 874 S HA 0.691 5.152 4.470 -0.015 0.000 0.276 874 S C 0.380 174.987 174.600 0.012 0.000 1.339 874 S CA -0.139 58.070 58.200 0.015 0.000 1.039 874 S CB 2.027 65.234 63.200 0.011 0.000 0.902 874 S HN 0.456 nan 8.310 nan 0.000 0.516 875 A N 1.192 124.020 122.820 0.012 0.000 2.303 875 A HA 0.664 4.975 4.320 -0.015 0.000 0.317 875 A C 0.018 177.609 177.584 0.012 0.000 1.149 875 A CA -0.725 51.318 52.037 0.011 0.000 0.822 875 A CB 0.539 19.546 19.000 0.013 0.000 1.131 875 A HN 0.954 nan 8.150 nan 0.000 0.493 876 E N 1.250 121.457 120.200 0.012 0.000 2.246 876 E HA 0.581 4.922 4.350 -0.015 0.000 0.266 876 E C -0.332 176.278 176.600 0.016 0.000 0.880 876 E CA -0.746 55.662 56.400 0.013 0.000 0.762 876 E CB 1.675 31.382 29.700 0.012 0.000 1.180 876 E HN 0.950 nan 8.360 nan 0.000 0.416 877 A N 3.810 126.640 122.820 0.017 0.000 2.366 877 A HA 0.202 4.513 4.320 -0.015 0.000 0.249 877 A C -0.086 177.510 177.584 0.020 0.000 1.084 877 A CA -0.260 51.788 52.037 0.019 0.000 0.794 877 A CB 0.231 19.242 19.000 0.018 0.000 1.034 877 A HN 0.810 nan 8.150 nan 0.000 0.491 878 D N 0.319 120.732 120.400 0.022 0.000 2.382 878 D HA 0.467 5.097 4.640 -0.015 0.000 0.245 878 D C 0.032 176.347 176.300 0.025 0.000 1.120 878 D CA 0.481 54.495 54.000 0.023 0.000 0.890 878 D CB 1.140 41.954 40.800 0.024 0.000 1.201 878 D HN 0.742 nan 8.370 nan 0.000 0.433 879 G N -0.008 108.807 108.800 0.026 0.000 2.755 879 G HA2 0.454 4.405 3.960 -0.015 0.000 0.297 879 G HA3 0.454 4.405 3.960 -0.015 0.000 0.297 879 G C -0.419 174.503 174.900 0.036 0.000 1.441 879 G CA -0.649 44.470 45.100 0.032 0.000 0.964 879 G HN 0.645 nan 8.290 nan 0.000 0.540 880 V N -0.415 119.530 119.914 0.051 0.000 2.811 880 V HA 0.561 4.672 4.120 -0.015 0.000 0.302 880 V C 0.712 176.854 176.094 0.080 0.000 1.063 880 V CA -0.851 61.486 62.300 0.062 0.000 1.088 880 V CB 1.209 33.093 31.823 0.101 0.000 0.982 880 V HN 0.837 nan 8.190 nan 0.000 0.485 881 K N 3.302 123.741 120.400 0.065 0.000 2.326 881 K HA 0.521 4.832 4.320 -0.015 0.000 0.275 881 K C 0.436 177.143 176.600 0.179 0.000 1.018 881 K CA 0.080 56.414 56.287 0.078 0.000 0.962 881 K CB 0.783 33.302 32.500 0.032 0.000 0.953 881 K HN 1.178 nan 8.250 nan 0.000 0.475 882 A N 4.763 127.656 122.820 0.121 0.000 2.548 882 A HA 0.097 4.408 4.320 -0.015 0.000 0.247 882 A C -0.390 177.279 177.584 0.141 0.000 1.067 882 A CA 0.363 52.460 52.037 0.099 0.000 0.757 882 A CB -0.249 18.772 19.000 0.035 0.000 0.996 882 A HN 0.972 nan 8.150 nan 0.000 0.504 883 H N -0.184 118.867 119.070 -0.031 0.000 3.037 883 H HA 0.709 5.256 4.556 -0.015 0.000 0.336 883 H C -0.782 174.496 175.328 -0.083 0.000 1.323 883 H CA -0.226 55.775 56.048 -0.077 0.000 1.159 883 H CB 0.649 30.342 29.762 -0.116 0.000 1.882 883 H HN 0.846 nan 8.280 nan 0.000 0.535 884 S N 0.700 116.285 115.700 -0.192 0.000 2.900 884 S HA 0.604 5.065 4.470 -0.015 0.000 0.320 884 S C -0.841 173.599 174.600 -0.266 0.000 1.130 884 S CA -0.868 57.218 58.200 -0.190 0.000 0.863 884 S CB 2.499 65.658 63.200 -0.069 0.000 1.295 884 S HN 0.837 nan 8.310 nan 0.000 0.596 885 H N 0.034 119.115 119.070 0.017 0.000 2.895 885 H HA 0.567 5.114 4.556 -0.015 0.000 0.373 885 H C -0.610 174.729 175.328 0.018 0.000 1.174 885 H CA -0.585 55.486 56.048 0.040 0.000 1.144 885 H CB 2.075 31.863 29.762 0.044 0.000 1.793 885 H HN 0.865 nan 8.280 nan 0.000 0.551 886 S N 0.836 116.616 115.700 0.133 0.000 2.632 886 S HA 0.798 5.259 4.470 -0.015 0.000 0.271 886 S C 0.086 174.735 174.600 0.081 0.000 1.260 886 S CA -0.559 57.690 58.200 0.081 0.000 1.010 886 S CB 1.878 65.108 63.200 0.050 0.000 0.965 886 S HN 0.802 nan 8.310 nan 0.000 0.534 887 A N 0.848 123.697 122.820 0.047 0.000 2.606 887 A HA 0.856 5.167 4.320 -0.015 0.000 0.293 887 A C -0.461 177.133 177.584 0.016 0.000 1.082 887 A CA -0.543 51.511 52.037 0.029 0.000 0.685 887 A CB 1.366 20.380 19.000 0.023 0.000 1.284 887 A HN 1.833 nan 8.150 nan 0.000 0.408 888 S N -0.320 115.384 115.700 0.006 0.000 2.564 888 S HA 0.854 5.315 4.470 -0.015 0.000 0.274 888 S C -0.543 174.051 174.600 -0.009 0.000 1.124 888 S CA -0.095 58.106 58.200 0.001 0.000 0.869 888 S CB 1.641 64.843 63.200 0.003 0.000 1.105 888 S HN 2.276 nan 8.310 nan 0.000 0.472 889 A N 1.959 124.771 122.820 -0.013 0.000 2.288 889 A HA 0.769 5.080 4.320 -0.015 0.000 0.320 889 A C 0.475 178.046 177.584 -0.023 0.000 1.217 889 A CA -0.490 51.531 52.037 -0.028 0.000 0.840 889 A CB 0.519 19.495 19.000 -0.039 0.000 1.179 889 A HN 1.717 nan 8.150 nan 0.000 0.504 890 S N 2.449 118.132 115.700 -0.027 0.000 2.563 890 S HA 0.262 4.723 4.470 -0.015 0.000 0.284 890 S C 0.587 175.177 174.600 -0.017 0.000 1.331 890 S CA 0.250 58.439 58.200 -0.019 0.000 1.047 890 S CB 0.638 63.826 63.200 -0.020 0.000 0.859 890 S HN 1.138 nan 8.310 nan 0.000 0.514 891 S N 1.750 117.447 115.700 -0.006 0.000 2.562 891 S HA 0.369 4.830 4.470 -0.015 0.000 0.281 891 S C -0.239 174.363 174.600 0.003 0.000 1.333 891 S CA -0.264 57.938 58.200 0.004 0.000 1.052 891 S CB -0.167 63.037 63.200 0.007 0.000 0.884 891 S HN 0.835 nan 8.310 nan 0.000 0.506 892 T N 3.854 118.416 114.554 0.013 0.000 2.841 892 T HA 0.262 4.603 4.350 -0.015 0.000 0.285 892 T C -1.160 173.551 174.700 0.019 0.000 0.991 892 T CA -0.623 61.484 62.100 0.011 0.000 0.966 892 T CB 1.253 70.127 68.868 0.009 0.000 0.962 892 T HN 0.620 nan 8.240 nan 0.000 0.438 893 D N 2.964 123.371 120.400 0.012 0.000 2.347 893 D HA 0.213 4.844 4.640 -0.015 0.000 0.235 893 D C 0.666 176.971 176.300 0.009 0.000 1.149 893 D CA -0.687 53.320 54.000 0.012 0.000 0.850 893 D CB 0.966 41.770 40.800 0.008 0.000 1.061 893 D HN 0.158 nan 8.370 nan 0.000 0.487 894 L N 3.398 124.627 121.223 0.010 0.000 2.552 894 L HA 0.228 4.559 4.340 -0.015 0.000 0.227 894 L C 1.773 178.643 176.870 0.000 0.000 1.146 894 L CA 1.026 55.868 54.840 0.002 0.000 0.858 894 L CB -1.099 40.960 42.059 -0.001 0.000 0.969 894 L HN 0.796 nan 8.230 nan 0.000 0.451 895 G N -0.796 108.006 108.800 0.003 0.000 2.539 895 G HA2 -0.297 3.654 3.960 -0.015 0.000 0.256 895 G HA3 -0.297 3.654 3.960 -0.015 0.000 0.256 895 G C 0.046 174.947 174.900 0.001 0.000 1.233 895 G CA -0.039 45.062 45.100 0.002 0.000 0.936 895 G HN 0.161 nan 8.290 nan 0.000 0.571 896 T N 2.501 117.055 114.554 0.000 0.000 2.829 896 T HA 0.623 4.964 4.350 -0.015 0.000 0.280 896 T C -0.215 174.483 174.700 -0.002 0.000 0.999 896 T CA -0.650 61.450 62.100 0.000 0.000 0.983 896 T CB 1.514 70.383 68.868 0.001 0.000 0.968 896 T HN 0.587 nan 8.240 nan 0.000 0.446 897 K N 2.362 122.760 120.400 -0.003 0.000 2.207 897 K HA 0.559 4.870 4.320 -0.015 0.000 0.255 897 K C -0.381 176.217 176.600 -0.004 0.000 0.941 897 K CA -0.758 55.526 56.287 -0.005 0.000 0.825 897 K CB 1.842 34.337 32.500 -0.009 0.000 1.119 897 K HN 0.464 nan 8.250 nan 0.000 0.430 898 T N 1.738 116.290 114.554 -0.004 0.000 2.799 898 T HA 0.205 4.546 4.350 -0.015 0.000 0.286 898 T C 0.468 175.165 174.700 -0.005 0.000 0.973 898 T CA -0.517 61.582 62.100 -0.001 0.000 1.035 898 T CB 0.931 69.801 68.868 0.002 0.000 0.932 898 T HN 0.657 nan 8.240 nan 0.000 0.469 899 T N 0.859 115.408 114.554 -0.007 0.000 2.748 899 T HA 0.328 4.669 4.350 -0.015 0.000 0.304 899 T C 0.883 175.581 174.700 -0.004 0.000 1.041 899 T CA -0.855 61.235 62.100 -0.016 0.000 1.033 899 T CB 0.311 69.158 68.868 -0.035 0.000 0.995 899 T HN 0.635 nan 8.240 nan 0.000 0.536 900 S N 0.890 116.586 115.700 -0.006 0.000 2.576 900 S HA 0.233 4.694 4.470 -0.015 0.000 0.272 900 S C 0.356 174.977 174.600 0.035 0.000 1.352 900 S CA -0.747 57.459 58.200 0.010 0.000 1.021 900 S CB 0.398 63.604 63.200 0.010 0.000 0.887 900 S HN 0.912 nan 8.310 nan 0.000 0.542 901 S N 1.057 116.780 115.700 0.038 0.000 2.499 901 S HA 0.444 4.905 4.470 -0.015 0.000 0.275 901 S C -0.930 173.719 174.600 0.081 0.000 1.257 901 S CA -0.709 57.522 58.200 0.052 0.000 1.050 901 S CB -0.574 62.634 63.200 0.014 0.000 0.937 901 S HN 0.553 nan 8.310 nan 0.000 0.490 902 F N 4.249 124.178 119.950 -0.035 0.000 2.458 902 F HA 0.485 5.003 4.527 -0.015 0.000 0.336 902 F C -0.339 175.408 175.800 -0.088 0.000 1.114 902 F CA -0.987 56.959 58.000 -0.089 0.000 0.987 902 F CB 1.393 40.309 39.000 -0.140 0.000 1.130 902 F HN 0.458 nan 8.300 nan 0.000 0.458 903 D N 4.652 124.482 120.400 -0.950 0.000 2.414 903 D HA 0.154 4.785 4.640 -0.015 0.000 0.232 903 D C 0.079 175.929 176.300 -0.751 0.000 1.070 903 D CA -0.107 53.548 54.000 -0.575 0.000 0.839 903 D CB 0.582 41.172 40.800 -0.350 0.000 1.079 903 D HN 0.511 nan 8.370 nan 0.000 0.521 904 Y N 2.825 122.981 120.300 -0.240 0.000 2.516 904 Y HA 0.135 4.676 4.550 -0.015 0.000 0.291 904 Y C 2.029 177.889 175.900 -0.067 0.000 1.131 904 Y CA 1.020 59.090 58.100 -0.050 0.000 1.281 904 Y CB -0.139 38.391 38.460 0.116 0.000 1.013 904 Y HN 0.701 nan 8.280 nan 0.000 0.554 905 G N -0.156 108.673 108.800 0.048 0.000 2.550 905 G HA2 -0.307 3.644 3.960 -0.015 0.000 0.277 905 G HA3 -0.307 3.644 3.960 -0.015 0.000 0.277 905 G C -0.157 174.772 174.900 0.048 0.000 1.190 905 G CA 0.208 45.320 45.100 0.019 0.000 0.971 905 G HN 0.192 nan 8.290 nan 0.000 0.559 906 T N 2.686 117.259 114.554 0.032 0.000 2.807 906 T HA 0.628 4.969 4.350 -0.015 0.000 0.279 906 T C -0.144 174.573 174.700 0.029 0.000 0.993 906 T CA -0.661 61.454 62.100 0.025 0.000 0.970 906 T CB 1.698 70.574 68.868 0.013 0.000 0.950 906 T HN 0.565 nan 8.240 nan 0.000 0.441 907 K N 1.475 121.888 120.400 0.020 0.000 2.156 907 K HA 0.688 4.999 4.320 -0.015 0.000 0.250 907 K C 0.274 176.875 176.600 0.002 0.000 0.955 907 K CA -0.726 55.570 56.287 0.015 0.000 0.855 907 K CB 2.034 34.535 32.500 0.002 0.000 1.101 907 K HN 0.752 nan 8.250 nan 0.000 0.434 908 G N 0.447 109.248 108.800 0.001 0.000 2.388 908 G HA2 0.385 4.336 3.960 -0.015 0.000 0.330 908 G HA3 0.385 4.336 3.960 -0.015 0.000 0.330 908 G C -0.081 174.810 174.900 -0.014 0.000 1.142 908 G CA -0.388 44.709 45.100 -0.005 0.000 0.908 908 G HN 0.518 nan 8.290 nan 0.000 0.473 909 T N -0.024 114.516 114.554 -0.023 0.000 2.788 909 T HA 0.295 4.636 4.350 -0.015 0.000 0.287 909 T C 0.866 175.551 174.700 -0.024 0.000 1.007 909 T CA -0.773 61.305 62.100 -0.037 0.000 1.005 909 T CB 0.819 69.648 68.868 -0.064 0.000 1.012 909 T HN 0.690 nan 8.240 nan 0.000 0.530 910 N N 0.640 119.324 118.700 -0.027 0.000 2.297 910 N HA 0.047 4.778 4.740 -0.015 0.000 0.232 910 N C -0.577 174.928 175.510 -0.007 0.000 1.311 910 N CA -0.411 52.630 53.050 -0.014 0.000 0.897 910 N CB -0.000 38.478 38.487 -0.014 0.000 1.137 910 N HN 0.543 nan 8.380 nan 0.000 0.449 911 S N -0.796 114.907 115.700 0.004 0.000 2.475 911 S HA 0.475 4.936 4.470 -0.015 0.000 0.281 911 S C -0.308 174.306 174.600 0.023 0.000 1.198 911 S CA -0.401 57.810 58.200 0.018 0.000 1.063 911 S CB 0.230 63.441 63.200 0.019 0.000 0.972 911 S HN 0.717 nan 8.310 nan 0.000 0.486 912 T N 1.471 116.050 114.554 0.040 0.000 2.739 912 T HA 0.611 4.952 4.350 -0.015 0.000 0.303 912 T C 0.247 174.996 174.700 0.082 0.000 1.389 912 T CA 0.467 62.595 62.100 0.047 0.000 1.001 912 T CB 0.995 69.880 68.868 0.028 0.000 1.436 912 T HN 1.065 nan 8.240 nan 0.000 0.500 913 G N 0.227 109.077 108.800 0.083 0.000 2.148 913 G HA2 0.010 3.961 3.960 -0.015 0.000 0.203 913 G HA3 0.010 3.961 3.960 -0.015 0.000 0.203 913 G C 0.505 175.527 174.900 0.203 0.000 0.993 913 G CA 0.206 45.376 45.100 0.116 0.000 0.661 913 G HN 1.132 nan 8.290 nan 0.000 0.518 914 G N 0.843 109.723 108.800 0.133 0.000 2.398 914 G HA2 0.593 4.544 3.960 -0.015 0.000 0.246 914 G HA3 0.593 4.544 3.960 -0.015 0.000 0.246 914 G C 0.061 175.031 174.900 0.117 0.000 1.289 914 G CA 0.775 45.929 45.100 0.090 0.000 0.869 914 G HN 1.528 nan 8.290 nan 0.000 0.543 915 H N -0.885 118.161 119.070 -0.040 0.000 2.950 915 H HA 0.652 5.199 4.556 -0.015 0.000 0.307 915 H C -0.889 174.369 175.328 -0.117 0.000 1.403 915 H CA -0.365 55.627 56.048 -0.095 0.000 1.145 915 H CB 0.949 30.620 29.762 -0.152 0.000 1.844 915 H HN 0.719 nan 8.280 nan 0.000 0.515 916 T N -1.075 113.403 114.554 -0.126 0.000 2.916 916 T HA 0.519 4.860 4.350 -0.015 0.000 0.292 916 T C -0.692 173.896 174.700 -0.186 0.000 1.064 916 T CA -0.838 61.188 62.100 -0.124 0.000 1.011 916 T CB 2.662 71.516 68.868 -0.024 0.000 1.152 916 T HN 0.732 nan 8.240 nan 0.000 0.510 917 H N -0.035 119.109 119.070 0.123 0.000 2.771 917 H HA 0.716 5.263 4.556 -0.015 0.000 0.367 917 H C -0.130 175.257 175.328 0.099 0.000 1.172 917 H CA -0.812 55.306 56.048 0.117 0.000 1.186 917 H CB 2.140 31.974 29.762 0.121 0.000 1.790 917 H HN 0.897 nan 8.280 nan 0.000 0.556 918 S N 0.060 115.888 115.700 0.212 0.000 2.648 918 S HA 0.834 5.295 4.470 -0.015 0.000 0.305 918 S C 0.110 174.781 174.600 0.118 0.000 1.094 918 S CA -0.575 57.716 58.200 0.151 0.000 0.983 918 S CB 2.402 65.664 63.200 0.103 0.000 1.101 918 S HN 0.882 nan 8.310 nan 0.000 0.514 919 G N -0.292 108.562 108.800 0.089 0.000 2.690 919 G HA2 0.742 4.693 3.960 -0.015 0.000 0.291 919 G HA3 0.742 4.693 3.960 -0.015 0.000 0.291 919 G C -0.967 173.935 174.900 0.004 0.000 1.403 919 G CA -0.279 44.832 45.100 0.018 0.000 0.864 919 G HN 1.764 nan 8.290 nan 0.000 0.480 920 S N -1.541 114.133 115.700 -0.044 0.000 2.636 920 S HA 0.951 5.412 4.470 -0.015 0.000 0.266 920 S C -0.143 174.406 174.600 -0.084 0.000 1.147 920 S CA 0.397 58.565 58.200 -0.054 0.000 0.815 920 S CB 1.462 64.653 63.200 -0.015 0.000 1.119 920 S HN 2.679 nan 8.310 nan 0.000 0.470 921 G N 0.243 108.992 108.800 -0.085 0.000 2.352 921 G HA2 0.468 4.419 3.960 -0.015 0.000 0.283 921 G HA3 0.468 4.419 3.960 -0.015 0.000 0.283 921 G C -1.351 173.496 174.900 -0.088 0.000 1.308 921 G CA -0.160 44.887 45.100 -0.088 0.000 0.892 921 G HN 1.307 nan 8.290 nan 0.000 0.504 922 S N -0.311 115.339 115.700 -0.083 0.000 2.568 922 S HA 0.795 5.256 4.470 -0.015 0.000 0.302 922 S C 0.605 175.152 174.600 -0.088 0.000 1.082 922 S CA 0.075 58.233 58.200 -0.071 0.000 1.009 922 S CB 1.600 64.774 63.200 -0.045 0.000 1.069 922 S HN 1.389 nan 8.310 nan 0.000 0.500 923 T N 0.128 114.634 114.554 -0.079 0.000 2.726 923 T HA 0.368 4.709 4.350 -0.015 0.000 0.294 923 T C 0.678 175.346 174.700 -0.053 0.000 1.013 923 T CA -0.675 61.377 62.100 -0.079 0.000 0.996 923 T CB 0.060 68.886 68.868 -0.070 0.000 1.016 923 T HN 0.664 nan 8.240 nan 0.000 0.529 924 S N 0.299 115.969 115.700 -0.051 0.000 2.576 924 S HA 0.205 4.666 4.470 -0.015 0.000 0.272 924 S C 0.121 174.712 174.600 -0.014 0.000 1.352 924 S CA -0.799 57.383 58.200 -0.032 0.000 1.021 924 S CB -0.329 62.852 63.200 -0.031 0.000 0.887 924 S HN 0.807 nan 8.310 nan 0.000 0.542 925 T N 3.626 118.179 114.554 -0.002 0.000 2.723 925 T HA 0.450 4.791 4.350 -0.015 0.000 0.297 925 T C -0.386 174.328 174.700 0.023 0.000 0.925 925 T CA -0.361 61.748 62.100 0.016 0.000 1.030 925 T CB -0.400 68.477 68.868 0.016 0.000 0.905 925 T HN 0.725 nan 8.240 nan 0.000 0.502 926 N N 0.528 119.253 118.700 0.041 0.000 3.102 926 N HA 0.735 5.466 4.740 -0.015 0.000 0.299 926 N C 0.885 176.448 175.510 0.088 0.000 1.482 926 N CA -0.372 52.706 53.050 0.048 0.000 0.785 926 N CB 1.096 39.600 38.487 0.029 0.000 1.680 926 N HN 0.608 nan 8.380 nan 0.000 0.594 927 G N -0.807 108.049 108.800 0.093 0.000 2.184 927 G HA2 -0.251 3.700 3.960 -0.015 0.000 0.206 927 G HA3 -0.251 3.700 3.960 -0.015 0.000 0.206 927 G C -0.192 174.841 174.900 0.222 0.000 0.995 927 G CA -0.049 45.132 45.100 0.135 0.000 0.651 927 G HN 0.672 nan 8.290 nan 0.000 0.511 928 E N 1.628 121.917 120.200 0.149 0.000 2.414 928 E HA 0.413 4.754 4.350 -0.015 0.000 0.263 928 E C 0.569 177.252 176.600 0.138 0.000 1.000 928 E CA 0.161 56.627 56.400 0.110 0.000 0.914 928 E CB 0.193 29.915 29.700 0.036 0.000 0.948 928 E HN 0.688 nan 8.360 nan 0.000 0.444 929 H N 0.147 119.209 119.070 -0.012 0.000 2.950 929 H HA 0.392 4.939 4.556 -0.015 0.000 0.307 929 H C -1.617 173.680 175.328 -0.051 0.000 1.403 929 H CA -0.668 55.348 56.048 -0.054 0.000 1.145 929 H CB 0.689 30.386 29.762 -0.108 0.000 1.844 929 H HN 0.470 nan 8.280 nan 0.000 0.515 930 S N 0.304 115.962 115.700 -0.070 0.000 2.661 930 S HA 0.511 4.972 4.470 -0.015 0.000 0.285 930 S C -1.160 173.423 174.600 -0.027 0.000 1.138 930 S CA -0.925 57.244 58.200 -0.052 0.000 0.855 930 S CB 2.619 65.819 63.200 0.000 0.000 1.136 930 S HN 0.772 nan 8.310 nan 0.000 0.484 931 H N -0.106 119.038 119.070 0.123 0.000 2.495 931 H HA 0.343 4.890 4.556 -0.015 0.000 0.348 931 H C -1.423 173.987 175.328 0.137 0.000 1.113 931 H CA -0.320 55.817 56.048 0.149 0.000 1.195 931 H CB 1.458 31.298 29.762 0.130 0.000 1.521 931 H HN 0.716 nan 8.280 nan 0.000 0.509 932 Y N 2.475 122.865 120.300 0.150 0.000 2.411 932 Y HA 0.208 4.749 4.550 -0.015 0.000 0.333 932 Y C -0.358 175.602 175.900 0.100 0.000 1.186 932 Y CA 0.027 58.182 58.100 0.093 0.000 1.381 932 Y CB 0.318 38.812 38.460 0.057 0.000 1.273 932 Y HN 0.415 nan 8.280 nan 0.000 0.546 933 I N 5.402 125.710 120.570 -0.438 0.000 2.466 933 I HA 0.227 4.388 4.170 -0.015 0.000 0.289 933 I C -0.755 175.119 176.117 -0.404 0.000 1.026 933 I CA -0.798 60.359 61.300 -0.238 0.000 1.078 933 I CB 1.827 39.755 38.000 -0.121 0.000 1.249 933 I HN 0.548 nan 8.210 nan 0.000 0.429 934 E N 4.786 124.939 120.200 -0.078 0.000 2.324 934 E HA 0.439 4.780 4.350 -0.015 0.000 0.271 934 E C -0.288 176.279 176.600 -0.056 0.000 1.028 934 E CA -0.315 56.054 56.400 -0.051 0.000 0.890 934 E CB 1.025 30.788 29.700 0.104 0.000 1.004 934 E HN 0.664 nan 8.360 nan 0.000 0.431 935 A N 3.709 126.403 122.820 -0.210 0.000 2.306 935 A HA 0.607 4.918 4.320 -0.015 0.000 0.330 935 A C -1.395 175.986 177.584 -0.338 0.000 1.146 935 A CA -0.549 51.425 52.037 -0.106 0.000 0.827 935 A CB 0.558 19.504 19.000 -0.090 0.000 1.178 935 A HN 0.614 nan 8.150 nan 0.000 0.490 936 W N 0.100 121.403 121.300 0.005 0.000 2.975 936 W HA 0.682 5.333 4.660 -0.015 0.000 0.342 936 W C -0.054 176.482 176.519 0.028 0.000 1.168 936 W CA -0.205 57.149 57.345 0.016 0.000 1.141 936 W CB 1.769 31.234 29.460 0.009 0.000 1.445 936 W HN 0.737 nan 8.180 nan 0.000 0.560 937 N N -0.326 118.537 118.700 0.271 0.000 2.823 937 N HA 0.553 5.284 4.740 -0.015 0.000 0.251 937 N C -0.985 174.627 175.510 0.169 0.000 1.392 937 N CA 0.263 53.431 53.050 0.195 0.000 0.864 937 N CB 2.093 40.664 38.487 0.141 0.000 1.481 937 N HN 0.850 nan 8.380 nan 0.000 0.508 938 G N 0.840 109.732 108.800 0.153 0.000 3.367 938 G HA2 0.016 3.967 3.960 -0.015 0.000 0.686 938 G HA3 0.016 3.967 3.960 -0.015 0.000 0.686 938 G C -0.231 174.684 174.900 0.025 0.000 1.146 938 G CA -0.308 44.853 45.100 0.102 0.000 0.913 938 G HN 0.853 nan 8.290 nan 0.000 0.554 939 T N 0.272 114.815 114.554 -0.019 0.000 2.766 939 T HA 0.730 5.071 4.350 -0.015 0.000 0.295 939 T C 1.696 176.368 174.700 -0.047 0.000 1.024 939 T CA 1.102 63.146 62.100 -0.094 0.000 1.018 939 T CB 1.862 70.659 68.868 -0.120 0.000 1.002 939 T HN 2.645 nan 8.240 nan 0.000 0.532 940 G N -0.489 108.274 108.800 -0.062 0.000 2.259 940 G HA2 -0.122 3.829 3.960 -0.015 0.000 0.217 940 G HA3 -0.122 3.829 3.960 -0.015 0.000 0.217 940 G C -0.101 174.771 174.900 -0.047 0.000 1.001 940 G CA -0.139 44.936 45.100 -0.042 0.000 0.627 940 G HN 1.188 nan 8.290 nan 0.000 0.501 941 V N 0.512 120.392 119.914 -0.055 0.000 2.709 941 V HA 0.896 5.007 4.120 -0.015 0.000 0.308 941 V C 0.542 176.585 176.094 -0.084 0.000 1.062 941 V CA -0.005 62.255 62.300 -0.067 0.000 0.901 941 V CB 1.624 33.407 31.823 -0.067 0.000 1.003 941 V HN 1.156 nan 8.190 nan 0.000 0.425 942 G N 0.948 109.694 108.800 -0.089 0.000 2.680 942 G HA2 0.846 4.797 3.960 -0.015 0.000 0.290 942 G HA3 0.846 4.797 3.960 -0.015 0.000 0.290 942 G C -0.256 174.586 174.900 -0.097 0.000 1.355 942 G CA -0.408 44.637 45.100 -0.091 0.000 0.903 942 G HN 1.705 nan 8.290 nan 0.000 0.474 943 G N -0.080 108.666 108.800 -0.090 0.000 2.907 943 G HA2 0.281 4.232 3.960 -0.015 0.000 0.686 943 G HA3 0.281 4.232 3.960 -0.015 0.000 0.686 943 G C 0.310 175.143 174.900 -0.110 0.000 1.115 943 G CA 0.372 45.419 45.100 -0.088 0.000 0.760 943 G HN 1.777 nan 8.290 nan 0.000 0.620 944 N N -0.910 117.739 118.700 -0.086 0.000 2.356 944 N HA -0.198 4.533 4.740 -0.015 0.000 0.217 944 N C 1.024 176.481 175.510 -0.089 0.000 0.296 944 N CA 2.255 55.252 53.050 -0.088 0.000 4.166 944 N CB -1.083 37.340 38.487 -0.108 0.000 0.821 944 N HN 0.972 nan 8.380 nan 0.000 0.229 945 K N 1.015 121.326 120.400 -0.149 0.000 2.102 945 K HA 0.346 4.657 4.320 -0.015 0.000 0.244 945 K C 0.560 177.150 176.600 -0.016 0.000 1.021 945 K CA -0.370 55.832 56.287 -0.143 0.000 0.913 945 K CB 0.748 32.957 32.500 -0.484 0.000 1.062 945 K HN 0.227 nan 8.250 nan 0.000 0.485 946 M N 1.687 121.360 119.600 0.121 0.000 2.143 946 M HA 0.041 4.512 4.480 -0.015 0.000 0.348 946 M C -0.339 176.084 176.300 0.205 0.000 1.375 946 M CA 0.207 55.592 55.300 0.141 0.000 1.124 946 M CB 0.844 33.517 32.600 0.122 0.000 1.669 946 M HN 0.444 nan 8.290 nan 0.000 0.469 947 S N 2.449 118.224 115.700 0.126 0.000 2.537 947 S HA 0.345 4.806 4.470 -0.015 0.000 0.275 947 S C 0.471 175.143 174.600 0.120 0.000 1.272 947 S CA -0.575 57.710 58.200 0.143 0.000 1.050 947 S CB 0.641 63.900 63.200 0.098 0.000 0.961 947 S HN 0.790 nan 8.310 nan 0.000 0.496 948 S N 4.696 120.472 115.700 0.126 0.000 2.526 948 S HA 0.157 4.618 4.470 -0.015 0.000 0.245 948 S C 0.729 175.387 174.600 0.097 0.000 1.103 948 S CA -0.539 57.706 58.200 0.075 0.000 1.095 948 S CB -0.319 62.898 63.200 0.028 0.000 0.826 948 S HN 0.808 nan 8.310 nan 0.000 0.468 949 Y N 2.594 122.894 120.300 0.000 0.000 2.114 949 Y HA 0.231 4.772 4.550 -0.015 0.000 0.284 949 Y C 0.866 176.748 175.900 -0.031 0.000 1.143 949 Y CA 1.182 59.278 58.100 -0.007 0.000 1.135 949 Y CB -0.472 37.987 38.460 -0.001 0.000 0.980 949 Y HN 0.541 nan 8.280 nan 0.000 0.499 950 A N 0.080 122.818 122.820 -0.136 0.000 2.340 950 A HA 0.559 4.870 4.320 -0.015 0.000 0.297 950 A C -0.392 177.076 177.584 -0.194 0.000 1.195 950 A CA -0.299 51.579 52.037 -0.265 0.000 0.769 950 A CB -0.317 18.543 19.000 -0.233 0.000 1.163 950 A HN 0.531 nan 8.150 nan 0.000 0.472 951 I N -0.219 120.228 120.570 -0.204 0.000 3.621 951 I HA 0.242 4.403 4.170 -0.015 0.000 0.325 951 I C 0.844 176.842 176.117 -0.197 0.000 1.554 951 I CA -0.047 61.146 61.300 -0.179 0.000 1.053 951 I CB 0.641 38.581 38.000 -0.100 0.000 1.302 951 I HN 0.207 nan 8.210 nan 0.000 0.518 952 S N 1.316 116.850 115.700 -0.277 0.000 2.370 952 S HA -0.073 4.388 4.470 -0.015 0.000 0.226 952 S C 0.364 174.912 174.600 -0.088 0.000 1.033 952 S CA 1.860 59.948 58.200 -0.187 0.000 1.011 952 S CB -0.442 62.658 63.200 -0.166 0.000 0.852 952 S HN 0.788 nan 8.310 nan 0.000 0.457 953 Y N -0.909 119.381 120.300 -0.017 0.000 2.615 953 Y HA 0.796 5.337 4.550 -0.015 0.000 0.341 953 Y C -0.544 175.352 175.900 -0.007 0.000 1.089 953 Y CA -2.014 56.079 58.100 -0.011 0.000 1.049 953 Y CB 0.608 39.063 38.460 -0.009 0.000 1.296 953 Y HN -0.293 nan 8.280 nan 0.000 0.470 954 R N 1.603 122.255 120.500 0.252 0.000 2.590 954 R HA 0.622 4.953 4.340 -0.015 0.000 0.274 954 R C -0.717 175.709 176.300 0.210 0.000 1.061 954 R CA 0.542 56.733 56.100 0.152 0.000 1.081 954 R CB 0.570 30.926 30.300 0.092 0.000 0.984 954 R HN 0.962 nan 8.270 nan 0.000 0.448 955 A N 3.706 126.603 122.820 0.128 0.000 3.365 955 A HA 0.531 4.842 4.320 -0.015 0.000 0.258 955 A C 0.561 178.185 177.584 0.068 0.000 0.964 955 A CA -0.023 52.089 52.037 0.125 0.000 0.988 955 A CB -0.337 18.743 19.000 0.133 0.000 1.193 955 A HN 1.117 nan 8.150 nan 0.000 0.508 956 G N 0.229 109.061 108.800 0.053 0.000 2.556 956 G HA2 0.359 4.310 3.960 -0.015 0.000 0.283 956 G HA3 0.359 4.310 3.960 -0.015 0.000 0.283 956 G C 0.931 175.846 174.900 0.026 0.000 1.177 956 G CA 0.449 45.569 45.100 0.034 0.000 0.978 956 G HN 2.631 nan 8.290 nan 0.000 0.554 957 G N -2.438 106.374 108.800 0.021 0.000 2.313 957 G HA2 0.790 4.741 3.960 -0.015 0.000 0.296 957 G HA3 0.790 4.741 3.960 -0.015 0.000 0.296 957 G C -0.546 174.361 174.900 0.012 0.000 1.356 957 G CA 1.005 46.114 45.100 0.014 0.000 0.833 957 G HN 2.719 nan 8.290 nan 0.000 0.552 958 S N -0.898 114.807 115.700 0.008 0.000 2.661 958 S HA 0.692 5.153 4.470 -0.015 0.000 0.268 958 S C -1.530 173.072 174.600 0.004 0.000 1.162 958 S CA -1.126 57.078 58.200 0.007 0.000 0.817 958 S CB 1.713 64.916 63.200 0.006 0.000 1.141 958 S HN 0.752 nan 8.310 nan 0.000 0.477 959 N N 1.582 120.284 118.700 0.003 0.000 2.456 959 N HA 0.525 5.256 4.740 -0.015 0.000 0.296 959 N C 0.108 175.617 175.510 -0.003 0.000 1.102 959 N CA -0.196 52.855 53.050 0.002 0.000 0.924 959 N CB 1.743 40.232 38.487 0.004 0.000 1.186 959 N HN 0.927 nan 8.380 nan 0.000 0.492 960 T N -0.352 114.198 114.554 -0.007 0.000 2.680 960 T HA 0.139 4.480 4.350 -0.015 0.000 0.314 960 T C 0.589 175.282 174.700 -0.011 0.000 1.045 960 T CA -0.340 61.750 62.100 -0.017 0.000 1.025 960 T CB 0.243 69.089 68.868 -0.037 0.000 1.000 960 T HN 0.283 nan 8.240 nan 0.000 0.535 961 N N 0.256 118.947 118.700 -0.015 0.000 2.381 961 N HA 0.525 5.256 4.740 -0.015 0.000 0.254 961 N C -0.014 175.495 175.510 -0.002 0.000 1.264 961 N CA -0.148 52.898 53.050 -0.007 0.000 0.942 961 N CB 0.178 38.660 38.487 -0.008 0.000 1.190 961 N HN 1.014 nan 8.380 nan 0.000 0.495 962 A N -0.231 122.595 122.820 0.009 0.000 2.351 962 A HA 0.714 5.025 4.320 -0.015 0.000 0.257 962 A C -0.115 177.484 177.584 0.025 0.000 1.087 962 A CA 0.126 52.177 52.037 0.022 0.000 0.798 962 A CB -0.014 19.003 19.000 0.027 0.000 1.033 962 A HN 0.744 nan 8.150 nan 0.000 0.488 963 A N -0.589 122.259 122.820 0.047 0.000 2.564 963 A HA 0.771 5.082 4.320 -0.015 0.000 0.291 963 A C 0.415 178.056 177.584 0.095 0.000 1.102 963 A CA 0.024 52.094 52.037 0.055 0.000 0.660 963 A CB 0.122 19.143 19.000 0.035 0.000 1.283 963 A HN 2.627 nan 8.150 nan 0.000 0.430 964 G N -0.336 108.525 108.800 0.102 0.000 2.192 964 G HA2 -0.149 3.802 3.960 -0.015 0.000 0.193 964 G HA3 -0.149 3.802 3.960 -0.015 0.000 0.193 964 G C -0.066 174.973 174.900 0.232 0.000 0.999 964 G CA 0.132 45.319 45.100 0.146 0.000 0.659 964 G HN 0.897 nan 8.290 nan 0.000 0.503 965 N N 2.207 121.000 118.700 0.154 0.000 2.454 965 N HA 0.443 5.174 4.740 -0.015 0.000 0.260 965 N C 0.283 175.879 175.510 0.143 0.000 1.218 965 N CA 1.051 54.169 53.050 0.113 0.000 0.904 965 N CB 0.170 38.682 38.487 0.043 0.000 1.065 965 N HN 0.789 nan 8.380 nan 0.000 0.462 966 H N -2.198 116.853 119.070 -0.031 0.000 2.950 966 H HA 0.452 4.999 4.556 -0.015 0.000 0.307 966 H C -1.355 173.910 175.328 -0.106 0.000 1.403 966 H CA -0.889 55.108 56.048 -0.084 0.000 1.145 966 H CB 0.224 29.904 29.762 -0.137 0.000 1.844 966 H HN 0.447 nan 8.280 nan 0.000 0.515 967 S N 0.316 115.918 115.700 -0.163 0.000 2.745 967 S HA 0.601 5.062 4.470 -0.015 0.000 0.306 967 S C -0.918 173.557 174.600 -0.207 0.000 1.137 967 S CA -0.875 57.224 58.200 -0.170 0.000 0.900 967 S CB 2.647 65.828 63.200 -0.032 0.000 1.176 967 S HN 0.808 nan 8.310 nan 0.000 0.520 968 H N 0.080 119.234 119.070 0.141 0.000 2.797 968 H HA 0.574 5.120 4.556 -0.015 0.000 0.372 968 H C -0.322 175.095 175.328 0.150 0.000 1.168 968 H CA -0.598 55.541 56.048 0.152 0.000 1.163 968 H CB 1.820 31.684 29.762 0.170 0.000 1.778 968 H HN 0.905 nan 8.280 nan 0.000 0.551 969 T N -0.517 114.181 114.554 0.240 0.000 2.918 969 T HA 0.566 4.907 4.350 -0.015 0.000 0.283 969 T C -0.188 174.643 174.700 0.218 0.000 1.001 969 T CA -0.708 61.465 62.100 0.121 0.000 1.041 969 T CB 0.729 69.597 68.868 0.001 0.000 1.028 969 T HN 0.459 nan 8.240 nan 0.000 0.511 970 F N -1.731 118.277 119.950 0.098 0.000 2.629 970 F HA 0.876 5.394 4.527 -0.015 0.000 0.316 970 F C -0.593 175.264 175.800 0.094 0.000 1.081 970 F CA -1.180 56.887 58.000 0.111 0.000 0.954 970 F CB 1.728 40.814 39.000 0.144 0.000 1.337 970 F HN 0.719 nan 8.300 nan 0.000 0.474 971 S N 1.187 117.062 115.700 0.292 0.000 2.542 971 S HA 0.775 5.236 4.470 -0.015 0.000 0.276 971 S C -1.701 173.033 174.600 0.224 0.000 1.148 971 S CA -0.684 57.560 58.200 0.074 0.000 0.886 971 S CB 1.156 64.339 63.200 -0.028 0.000 1.109 971 S HN 1.008 nan 8.310 nan 0.000 0.458 972 F N 0.177 120.192 119.950 0.109 0.000 2.693 972 F HA 0.891 5.409 4.527 -0.015 0.000 0.309 972 F C -0.148 175.685 175.800 0.056 0.000 1.129 972 F CA -0.887 57.164 58.000 0.085 0.000 0.948 972 F CB 0.684 39.746 39.000 0.103 0.000 1.315 972 F HN 0.655 nan 8.300 nan 0.000 0.447 973 G N 0.202 109.161 108.800 0.265 0.000 2.417 973 G HA2 0.577 4.528 3.960 -0.015 0.000 0.334 973 G HA3 0.577 4.528 3.960 -0.015 0.000 0.334 973 G C -0.803 174.284 174.900 0.312 0.000 1.150 973 G CA -0.447 44.781 45.100 0.213 0.000 0.923 973 G HN 1.007 nan 8.290 nan 0.000 0.485 974 T N -1.502 113.202 114.554 0.251 0.000 2.862 974 T HA 0.596 4.937 4.350 -0.015 0.000 0.276 974 T C 1.063 175.808 174.700 0.074 0.000 0.974 974 T CA 0.066 62.254 62.100 0.147 0.000 0.966 974 T CB 1.080 70.014 68.868 0.110 0.000 1.072 974 T HN 1.044 nan 8.240 nan 0.000 0.538 975 S N 0.551 116.268 115.700 0.028 0.000 2.589 975 S HA 0.279 4.740 4.470 -0.015 0.000 0.265 975 S C 0.385 175.001 174.600 0.027 0.000 1.342 975 S CA -0.771 57.440 58.200 0.018 0.000 1.005 975 S CB 0.340 63.538 63.200 -0.004 0.000 0.909 975 S HN 0.858 nan 8.310 nan 0.000 0.555 976 S N 0.663 116.380 115.700 0.029 0.000 2.523 976 S HA 0.637 5.098 4.470 -0.015 0.000 0.275 976 S C -0.117 174.505 174.600 0.037 0.000 1.281 976 S CA 0.040 58.264 58.200 0.039 0.000 1.050 976 S CB -0.303 62.919 63.200 0.037 0.000 0.937 976 S HN 1.300 nan 8.310 nan 0.000 0.492 977 A N 2.731 125.584 122.820 0.055 0.000 2.581 977 A HA 0.794 5.105 4.320 -0.015 0.000 0.290 977 A C 0.508 178.145 177.584 0.089 0.000 1.119 977 A CA -0.133 51.937 52.037 0.055 0.000 0.670 977 A CB 0.412 19.431 19.000 0.031 0.000 1.280 977 A HN 1.876 nan 8.150 nan 0.000 0.425 978 G N -0.218 108.631 108.800 0.081 0.000 2.179 978 G HA2 -0.108 3.843 3.960 -0.015 0.000 0.220 978 G HA3 -0.108 3.843 3.960 -0.015 0.000 0.220 978 G C -0.128 174.888 174.900 0.193 0.000 0.990 978 G CA 0.447 45.609 45.100 0.102 0.000 0.646 978 G HN 1.153 nan 8.290 nan 0.000 0.517 979 D N 1.848 122.336 120.400 0.147 0.000 2.450 979 D HA 0.453 5.084 4.640 -0.015 0.000 0.247 979 D C 0.745 177.147 176.300 0.170 0.000 1.162 979 D CA 0.754 54.837 54.000 0.140 0.000 0.879 979 D CB 0.144 40.981 40.800 0.062 0.000 1.163 979 D HN 0.659 nan 8.370 nan 0.000 0.472 980 H N -0.539 118.518 119.070 -0.021 0.000 2.981 980 H HA 0.591 5.138 4.556 -0.015 0.000 0.327 980 H C -1.454 173.831 175.328 -0.072 0.000 1.342 980 H CA -0.910 55.096 56.048 -0.071 0.000 1.123 980 H CB 0.511 30.198 29.762 -0.125 0.000 1.851 980 H HN 0.323 nan 8.280 nan 0.000 0.531 981 S N 0.254 115.858 115.700 -0.159 0.000 2.697 981 S HA 0.567 5.028 4.470 -0.015 0.000 0.289 981 S C -1.021 173.471 174.600 -0.180 0.000 1.149 981 S CA -0.887 57.215 58.200 -0.164 0.000 0.850 981 S CB 2.712 65.874 63.200 -0.063 0.000 1.151 981 S HN 0.815 nan 8.310 nan 0.000 0.491 982 H N 0.039 119.120 119.070 0.018 0.000 2.834 982 H HA 0.707 5.254 4.556 -0.015 0.000 0.369 982 H C -0.473 174.865 175.328 0.016 0.000 1.174 982 H CA -0.737 55.335 56.048 0.041 0.000 1.165 982 H CB 2.078 31.869 29.762 0.048 0.000 1.820 982 H HN 0.876 nan 8.280 nan 0.000 0.558 983 S N 0.266 116.059 115.700 0.155 0.000 2.621 983 S HA 0.546 5.007 4.470 -0.015 0.000 0.302 983 S C -0.468 174.174 174.600 0.070 0.000 1.093 983 S CA -0.838 57.412 58.200 0.084 0.000 1.017 983 S CB 2.111 65.341 63.200 0.051 0.000 1.077 983 S HN 0.361 nan 8.310 nan 0.000 0.517 984 V N 1.268 121.202 119.914 0.034 0.000 2.524 984 V HA 0.714 4.825 4.120 -0.015 0.000 0.297 984 V C 0.231 176.324 176.094 -0.001 0.000 1.035 984 V CA -0.224 62.081 62.300 0.009 0.000 0.867 984 V CB 1.075 32.892 31.823 -0.011 0.000 1.004 984 V HN 1.290 nan 8.190 nan 0.000 0.426 985 G N 6.521 115.320 108.800 -0.003 0.000 2.356 985 G HA2 0.384 4.335 3.960 -0.015 0.000 0.273 985 G HA3 0.384 4.335 3.960 -0.015 0.000 0.273 985 G C 0.594 175.481 174.900 -0.020 0.000 1.213 985 G CA -0.283 44.814 45.100 -0.006 0.000 0.955 985 G HN 0.672 nan 8.290 nan 0.000 0.454 986 I N 2.116 122.673 120.570 -0.022 0.000 2.681 986 I HA 0.248 4.409 4.170 -0.015 0.000 0.247 986 I C 1.702 177.804 176.117 -0.025 0.000 1.091 986 I CA 1.583 62.856 61.300 -0.043 0.000 1.442 986 I CB -1.429 36.538 38.000 -0.055 0.000 1.219 986 I HN 0.721 nan 8.210 nan 0.000 0.451 987 G N 0.762 109.564 108.800 0.003 0.000 2.627 987 G HA2 0.067 4.018 3.960 -0.015 0.000 0.214 987 G HA3 0.067 4.018 3.960 -0.015 0.000 0.214 987 G C -0.602 174.335 174.900 0.062 0.000 1.331 987 G CA -0.258 44.856 45.100 0.023 0.000 0.891 987 G HN 0.738 nan 8.290 nan 0.000 0.539 988 A N 0.319 123.184 122.820 0.074 0.000 2.354 988 A HA 1.007 5.318 4.320 -0.015 0.000 0.321 988 A C -0.130 177.554 177.584 0.165 0.000 1.125 988 A CA 0.562 52.669 52.037 0.116 0.000 0.799 988 A CB 1.482 20.513 19.000 0.052 0.000 1.293 988 A HN 2.402 nan 8.150 nan 0.000 0.452 989 H N -0.853 118.204 119.070 -0.021 0.000 3.042 989 H HA 0.736 5.283 4.556 -0.015 0.000 0.346 989 H C -1.104 174.177 175.328 -0.079 0.000 1.294 989 H CA 0.021 56.028 56.048 -0.069 0.000 1.141 989 H CB 0.917 30.615 29.762 -0.106 0.000 1.872 989 H HN 0.861 nan 8.280 nan 0.000 0.541 990 T N -0.695 113.733 114.554 -0.209 0.000 2.910 990 T HA 0.527 4.868 4.350 -0.015 0.000 0.287 990 T C -0.524 174.005 174.700 -0.284 0.000 1.050 990 T CA -0.789 61.177 62.100 -0.223 0.000 1.011 990 T CB 2.500 71.316 68.868 -0.087 0.000 1.195 990 T HN 0.757 nan 8.240 nan 0.000 0.540 991 H N -0.324 118.731 119.070 -0.025 0.000 2.855 991 H HA 0.630 5.177 4.556 -0.015 0.000 0.363 991 H C -0.272 175.055 175.328 -0.003 0.000 1.185 991 H CA -0.755 55.297 56.048 0.008 0.000 1.174 991 H CB 2.098 31.866 29.762 0.011 0.000 1.857 991 H HN 0.935 nan 8.280 nan 0.000 0.565 992 T N -1.323 113.315 114.554 0.141 0.000 2.918 992 T HA 0.536 4.877 4.350 -0.015 0.000 0.286 992 T C -0.474 174.264 174.700 0.063 0.000 1.026 992 T CA -0.898 61.247 62.100 0.075 0.000 1.031 992 T CB 1.681 70.576 68.868 0.046 0.000 1.046 992 T HN 0.300 nan 8.240 nan 0.000 0.479 993 V N 1.124 121.060 119.914 0.036 0.000 2.686 993 V HA 0.748 4.859 4.120 -0.015 0.000 0.306 993 V C -0.429 175.674 176.094 0.015 0.000 1.065 993 V CA -0.844 61.467 62.300 0.018 0.000 0.894 993 V CB 1.375 33.199 31.823 0.003 0.000 1.004 993 V HN 1.425 nan 8.190 nan 0.000 0.424 994 A N 7.033 129.860 122.820 0.012 0.000 2.347 994 A HA 0.500 4.811 4.320 -0.015 0.000 0.287 994 A C 0.822 178.413 177.584 0.012 0.000 1.199 994 A CA -0.370 51.675 52.037 0.013 0.000 0.851 994 A CB 0.157 19.164 19.000 0.011 0.000 1.118 994 A HN 0.786 nan 8.150 nan 0.000 0.525 995 I N 2.118 122.698 120.570 0.017 0.000 2.584 995 I HA 0.125 4.286 4.170 -0.015 0.000 0.255 995 I C 1.575 177.710 176.117 0.030 0.000 1.145 995 I CA 1.716 63.029 61.300 0.021 0.000 1.462 995 I CB -2.255 35.761 38.000 0.027 0.000 1.102 995 I HN 0.946 nan 8.210 nan 0.000 0.433 996 G N 0.684 109.504 108.800 0.034 0.000 2.632 996 G HA2 -0.192 3.759 3.960 -0.015 0.000 0.224 996 G HA3 -0.192 3.759 3.960 -0.015 0.000 0.224 996 G C -0.299 174.639 174.900 0.062 0.000 1.341 996 G CA -0.193 44.929 45.100 0.037 0.000 0.880 996 G HN 0.328 nan 8.290 nan 0.000 0.566 997 S N 0.597 116.331 115.700 0.057 0.000 2.638 997 S HA 0.900 5.361 4.470 -0.015 0.000 0.302 997 S C -0.357 174.298 174.600 0.092 0.000 1.096 997 S CA 0.074 58.303 58.200 0.048 0.000 0.953 997 S CB 1.686 64.882 63.200 -0.007 0.000 1.107 997 S HN 1.415 nan 8.310 nan 0.000 0.503 998 H N -1.290 117.757 119.070 -0.038 0.000 3.003 998 H HA 0.691 5.238 4.556 -0.015 0.000 0.327 998 H C -0.610 174.658 175.328 -0.099 0.000 1.353 998 H CA -0.892 55.105 56.048 -0.084 0.000 1.142 998 H CB 0.948 30.643 29.762 -0.112 0.000 1.864 998 H HN 0.817 nan 8.280 nan 0.000 0.529 999 G N -0.166 108.529 108.800 -0.174 0.000 3.176 999 G HA2 0.492 4.443 3.960 -0.015 0.000 0.272 999 G HA3 0.492 4.443 3.960 -0.015 0.000 0.272 999 G C -1.440 173.256 174.900 -0.340 0.000 1.349 999 G CA -0.664 44.325 45.100 -0.185 0.000 0.953 999 G HN 0.715 nan 8.290 nan 0.000 0.559 1000 H N -1.159 117.941 119.070 0.050 0.000 2.961 1000 H HA 0.422 4.969 4.556 -0.015 0.000 0.371 1000 H C -0.829 174.515 175.328 0.026 0.000 1.190 1000 H CA -0.398 55.683 56.048 0.054 0.000 1.138 1000 H CB 2.149 31.946 29.762 0.058 0.000 1.816 1000 H HN 0.419 nan 8.280 nan 0.000 0.551 1001 T N 3.615 118.249 114.554 0.134 0.000 2.780 1001 T HA 0.257 4.598 4.350 -0.015 0.000 0.294 1001 T C 0.657 175.403 174.700 0.076 0.000 0.949 1001 T CA -0.580 61.567 62.100 0.078 0.000 1.074 1001 T CB 0.058 68.956 68.868 0.049 0.000 0.910 1001 T HN 0.210 nan 8.240 nan 0.000 0.501 1002 I N 3.864 124.466 120.570 0.052 0.000 2.321 1002 I HA 0.289 4.450 4.170 -0.015 0.000 0.291 1002 I C 0.608 176.735 176.117 0.018 0.000 0.998 1002 I CA -0.545 60.774 61.300 0.032 0.000 1.227 1002 I CB 0.858 38.873 38.000 0.025 0.000 1.368 1002 I HN 0.522 nan 8.210 nan 0.000 0.466 1003 T N 5.867 120.428 114.554 0.011 0.000 2.794 1003 T HA 0.558 4.899 4.350 -0.015 0.000 0.280 1003 T C 0.049 174.745 174.700 -0.007 0.000 0.987 1003 T CA -0.463 61.639 62.100 0.003 0.000 0.993 1003 T CB 2.093 70.964 68.868 0.005 0.000 0.939 1003 T HN 0.252 nan 8.240 nan 0.000 0.449 1004 V N 4.345 124.251 119.914 -0.012 0.000 2.417 1004 V HA 0.351 4.462 4.120 -0.015 0.000 0.291 1004 V C 0.171 176.251 176.094 -0.022 0.000 1.024 1004 V CA -1.087 61.197 62.300 -0.026 0.000 0.861 1004 V CB 1.376 33.178 31.823 -0.035 0.000 0.985 1004 V HN 0.845 nan 8.190 nan 0.000 0.436 1005 N N 1.918 120.602 118.700 -0.026 0.000 2.445 1005 N HA 0.311 5.042 4.740 -0.015 0.000 0.264 1005 N C 0.059 175.559 175.510 -0.016 0.000 1.227 1005 N CA -0.305 52.735 53.050 -0.017 0.000 0.963 1005 N CB 0.715 39.193 38.487 -0.015 0.000 1.188 1005 N HN 0.665 nan 8.380 nan 0.000 0.491 1006 S N -0.047 115.651 115.700 -0.004 0.000 2.562 1006 S HA 0.182 4.643 4.470 -0.015 0.000 0.281 1006 S C -0.580 174.023 174.600 0.005 0.000 1.333 1006 S CA -0.059 58.145 58.200 0.006 0.000 1.052 1006 S CB 0.038 63.244 63.200 0.010 0.000 0.884 1006 S HN 0.432 nan 8.310 nan 0.000 0.506 1007 T N 3.137 117.701 114.554 0.017 0.000 2.916 1007 T HA 0.767 5.107 4.350 -0.015 0.000 0.298 1007 T C 0.003 174.721 174.700 0.031 0.000 1.031 1007 T CA 0.217 62.328 62.100 0.018 0.000 0.993 1007 T CB 1.320 70.196 68.868 0.013 0.000 1.045 1007 T HN 1.290 nan 8.240 nan 0.000 0.454 1008 G N 3.026 111.840 108.800 0.023 0.000 2.331 1008 G HA2 0.074 4.025 3.960 -0.015 0.000 0.402 1008 G HA3 0.074 4.025 3.960 -0.015 0.000 0.402 1008 G C -1.647 173.264 174.900 0.019 0.000 1.275 1008 G CA -1.005 44.109 45.100 0.024 0.000 1.003 1008 G HN 0.659 nan 8.290 nan 0.000 0.500 1009 N N -1.057 117.654 118.700 0.018 0.000 2.530 1009 N HA 0.571 5.302 4.740 -0.015 0.000 0.283 1009 N C 1.569 177.090 175.510 0.018 0.000 1.238 1009 N CA 0.169 53.229 53.050 0.016 0.000 0.971 1009 N CB 0.539 39.034 38.487 0.014 0.000 1.195 1009 N HN 0.539 nan 8.380 nan 0.000 0.583 1010 T N 0.140 114.704 114.554 0.016 0.000 2.720 1010 T HA -0.083 4.258 4.350 -0.015 0.000 0.268 1010 T C 0.308 175.019 174.700 0.019 0.000 1.037 1010 T CA 1.421 63.531 62.100 0.017 0.000 1.144 1010 T CB -0.057 68.820 68.868 0.015 0.000 0.864 1010 T HN 0.389 nan 8.240 nan 0.000 0.444 1011 E N 0.996 121.207 120.200 0.019 0.000 2.244 1011 E HA 0.378 4.719 4.350 -0.015 0.000 0.266 1011 E C -0.945 175.667 176.600 0.020 0.000 0.914 1011 E CA -0.758 55.655 56.400 0.021 0.000 0.794 1011 E CB 1.280 30.993 29.700 0.021 0.000 1.210 1011 E HN -0.009 nan 8.360 nan 0.000 0.414 1012 N N 1.200 119.913 118.700 0.022 0.000 2.422 1012 N HA 0.157 4.888 4.740 -0.015 0.000 0.264 1012 N C -1.297 174.224 175.510 0.019 0.000 1.063 1012 N CA 0.128 53.190 53.050 0.019 0.000 0.959 1012 N CB 0.751 39.250 38.487 0.020 0.000 1.087 1012 N HN 0.465 nan 8.380 nan 0.000 0.483 1013 T N -0.483 114.080 114.554 0.016 0.000 2.901 1013 T HA 0.694 5.035 4.350 -0.015 0.000 0.293 1013 T C -0.200 174.509 174.700 0.015 0.000 1.084 1013 T CA -0.863 61.248 62.100 0.018 0.000 1.008 1013 T CB 0.754 69.634 68.868 0.020 0.000 1.170 1013 T HN 0.227 nan 8.240 nan 0.000 0.509 1014 V N -1.224 118.701 119.914 0.019 0.000 3.019 1014 V HA 0.672 4.783 4.120 -0.015 0.000 0.317 1014 V C -0.129 175.977 176.094 0.020 0.000 1.094 1014 V CA -1.557 60.753 62.300 0.017 0.000 1.000 1014 V CB 1.049 32.883 31.823 0.018 0.000 1.060 1014 V HN 1.020 nan 8.190 nan 0.000 0.443 1015 K N 2.922 123.333 120.400 0.017 0.000 2.466 1015 K HA 0.155 4.466 4.320 -0.015 0.000 0.278 1015 K C -0.284 176.334 176.600 0.030 0.000 1.048 1015 K CA 0.869 57.167 56.287 0.019 0.000 1.088 1015 K CB -0.295 32.214 32.500 0.015 0.000 0.884 1015 K HN 1.025 nan 8.250 nan 0.000 0.478 1016 N N 2.065 120.786 118.700 0.035 0.000 2.494 1016 N HA 0.484 5.215 4.740 -0.015 0.000 0.270 1016 N C -1.216 174.328 175.510 0.056 0.000 1.285 1016 N CA -0.829 52.253 53.050 0.053 0.000 0.812 1016 N CB 1.233 39.757 38.487 0.060 0.000 1.557 1016 N HN 0.246 nan 8.380 nan 0.000 0.487 1017 I N 0.277 120.904 120.570 0.096 0.000 2.509 1017 I HA 0.601 4.762 4.170 -0.015 0.000 0.293 1017 I C -0.280 175.917 176.117 0.134 0.000 1.020 1017 I CA -1.355 59.999 61.300 0.089 0.000 1.088 1017 I CB 1.992 40.075 38.000 0.139 0.000 1.267 1017 I HN 0.810 nan 8.210 nan 0.000 0.430 1018 A N 6.531 129.347 122.820 -0.007 0.000 2.309 1018 A HA 0.700 5.011 4.320 -0.015 0.000 0.290 1018 A C -1.024 176.465 177.584 -0.159 0.000 1.206 1018 A CA 0.066 52.096 52.037 -0.012 0.000 0.850 1018 A CB -0.030 18.938 19.000 -0.052 0.000 1.118 1018 A HN 0.562 nan 8.150 nan 0.000 0.523 1019 F N 1.125 120.987 119.950 -0.148 0.000 2.598 1019 F HA 0.372 4.894 4.527 -0.007 0.000 0.327 1019 F C 0.429 176.119 175.800 -0.184 0.000 1.057 1019 F CA -0.885 56.990 58.000 -0.209 0.000 0.957 1019 F CB 1.871 40.681 39.000 -0.315 0.000 1.278 1019 F HN 0.467 nan 8.300 nan 0.000 0.484 1020 N N 1.358 120.094 118.700 0.059 0.000 2.422 1020 N HA 0.118 4.849 4.740 -0.015 0.000 0.264 1020 N C -1.288 174.277 175.510 0.091 0.000 1.063 1020 N CA -0.239 52.869 53.050 0.097 0.000 0.959 1020 N CB 0.616 39.198 38.487 0.159 0.000 1.087 1020 N HN 0.406 nan 8.380 nan 0.000 0.483 1021 Y N 2.455 122.852 120.300 0.162 0.000 2.402 1021 Y HA 0.207 4.750 4.550 -0.012 0.000 0.333 1021 Y C 1.129 177.099 175.900 0.117 0.000 1.076 1021 Y CA -0.263 57.920 58.100 0.139 0.000 1.299 1021 Y CB 0.310 38.832 38.460 0.103 0.000 1.197 1021 Y HN 0.379 nan 8.280 nan 0.000 0.517 1022 I N 0.634 121.368 120.570 0.273 0.000 3.067 1022 I HA 0.893 5.053 4.170 -0.015 0.000 0.312 1022 I C -1.461 174.780 176.117 0.207 0.000 1.073 1022 I CA -1.291 60.113 61.300 0.173 0.000 1.016 1022 I CB 2.253 40.290 38.000 0.061 0.000 1.227 1022 I HN 0.286 nan 8.210 nan 0.000 0.456 1023 V N 2.463 122.476 119.914 0.165 0.000 2.760 1023 V HA 0.485 4.596 4.120 -0.015 0.000 0.309 1023 V C -0.472 175.671 176.094 0.082 0.000 1.077 1023 V CA -0.683 61.706 62.300 0.148 0.000 0.910 1023 V CB 2.152 34.003 31.823 0.046 0.000 1.008 1023 V HN 0.887 nan 8.190 nan 0.000 0.424 1024 R N 4.232 124.749 120.500 0.028 0.000 2.442 1024 R HA 0.345 4.676 4.340 -0.015 0.000 0.291 1024 R C 0.462 176.550 176.300 -0.353 0.000 1.069 1024 R CA -0.024 55.827 56.100 -0.414 0.000 1.022 1024 R CB 0.809 30.872 30.300 -0.395 0.000 0.976 1024 R HN 0.807 nan 8.270 nan 0.000 0.443 1025 L N 3.065 124.009 121.223 -0.466 0.000 2.102 1025 L HA 0.247 4.578 4.340 -0.015 0.000 0.202 1025 L C 0.861 177.597 176.870 -0.223 0.000 1.076 1025 L CA 0.924 55.471 54.840 -0.488 0.000 0.761 1025 L CB -0.148 41.453 42.059 -0.763 0.000 0.921 1025 L HN 0.718 nan 8.230 nan 0.000 0.444 1026 A N 0.000 122.729 122.820 -0.152 0.000 2.254 1026 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 1026 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1026 A CB 0.000 19.068 19.000 0.113 0.000 0.831 1026 A HN 0.000 nan 8.150 nan 0.000 0.486