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 2h4v_1_A DATA FIRST_RESID 826 DATA SEQUENCE YFQSMKQFVK HIGELYSNNQ HGFSEDFEEV QRCTADMNIT AEHSNHPENK DATA SEQUENCE HKNRYINILA YDHSRVKLRP LPXXXXXHSD YINANYVDGY NKAKAYIATQ DATA SEQUENCE GPLKSTFEDF WRMIWEQNTG IIVMITNLVE KGRRKCDQYW PTENSEEYGN DATA SEQUENCE IIVTLKSTKI HACYTVRRFS IRNTKXXXXX XXXXXXXXXE RVVIQYHYTQ DATA SEQUENCE WPDMGVPEYA LPVLTFVRRS SAARMPETGP VLVHCSAGVG RTGTYIVIDS DATA SEQUENCE MLQQIKDKST VNVLGFLKHI RTQRNYLVQT EEQYIFIHDA LLEAILG 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 826 Y HA 0.000 nan 4.550 nan 0.000 0.201 826 Y C 0.000 175.959 175.900 0.099 0.000 1.272 826 Y CA 0.000 58.142 58.100 0.069 0.000 1.940 826 Y CB 0.000 38.504 38.460 0.073 0.000 1.050 827 F N 1.809 121.390 119.950 -0.615 0.000 2.154 827 F HA -0.266 4.313 4.527 0.087 0.000 0.301 827 F C 1.968 177.609 175.800 -0.266 0.000 1.087 827 F CA 2.609 60.321 58.000 -0.481 0.000 1.274 827 F CB 0.102 38.698 39.000 -0.672 0.000 1.009 827 F HN 0.679 nan 8.300 nan 0.000 0.485 828 Q N 0.081 119.837 119.800 -0.074 0.000 2.123 828 Q HA -0.139 4.253 4.340 0.086 0.000 0.199 828 Q C 2.507 178.523 176.000 0.027 0.000 0.966 828 Q CA 1.795 57.642 55.803 0.072 0.000 0.845 828 Q CB -0.320 28.590 28.738 0.286 0.000 0.907 828 Q HN 0.463 nan 8.270 nan 0.000 0.439 829 S N -1.195 114.540 115.700 0.059 0.000 2.428 829 S HA -0.114 4.407 4.470 0.086 0.000 0.230 829 S C 1.838 176.442 174.600 0.006 0.000 1.014 829 S CA 0.933 59.156 58.200 0.038 0.000 0.957 829 S CB -0.187 63.041 63.200 0.046 0.000 0.784 829 S HN 0.303 nan 8.310 nan 0.000 0.499 830 M N 2.097 121.654 119.600 -0.072 0.000 2.132 830 M HA 0.176 4.707 4.480 0.086 0.000 0.263 830 M C 2.059 178.288 176.300 -0.117 0.000 1.065 830 M CA 1.518 56.764 55.300 -0.089 0.000 1.122 830 M CB -0.859 31.619 32.600 -0.203 0.000 1.365 830 M HN 0.395 nan 8.290 nan 0.000 0.411 831 K N -0.795 119.443 120.400 -0.269 0.000 2.063 831 K HA -0.205 4.167 4.320 0.086 0.000 0.208 831 K C 1.953 178.514 176.600 -0.065 0.000 1.048 831 K CA 1.422 57.572 56.287 -0.227 0.000 0.928 831 K CB 0.015 32.363 32.500 -0.252 0.000 0.713 831 K HN 0.319 nan 8.250 nan 0.000 0.442 832 Q N -0.351 119.448 119.800 -0.002 0.000 2.119 832 Q HA -0.152 4.240 4.340 0.086 0.000 0.201 832 Q C 1.937 178.012 176.000 0.126 0.000 0.972 832 Q CA 1.111 56.946 55.803 0.052 0.000 0.847 832 Q CB -0.360 28.411 28.738 0.055 0.000 0.903 832 Q HN 0.326 nan 8.270 nan 0.000 0.433 833 F N 1.130 121.075 119.950 -0.008 0.000 2.102 833 F HA -0.182 4.396 4.527 0.085 0.000 0.298 833 F C 2.148 177.990 175.800 0.070 0.000 1.105 833 F CA 0.859 58.886 58.000 0.046 0.000 1.239 833 F CB -0.473 38.529 39.000 0.002 0.000 0.991 833 F HN -0.187 nan 8.300 nan 0.000 0.474 834 V N 0.710 120.543 119.914 -0.135 0.000 2.287 834 V HA -0.354 3.818 4.120 0.086 0.000 0.248 834 V C 2.419 178.412 176.094 -0.167 0.000 1.053 834 V CA 2.437 64.602 62.300 -0.226 0.000 1.027 834 V CB -0.735 31.012 31.823 -0.126 0.000 0.646 834 V HN 0.278 nan 8.190 nan 0.000 0.447 835 K N -0.836 119.517 120.400 -0.079 0.000 2.097 835 K HA -0.237 4.135 4.320 0.086 0.000 0.206 835 K C 2.212 178.792 176.600 -0.033 0.000 1.049 835 K CA 1.777 58.038 56.287 -0.042 0.000 0.933 835 K CB -0.338 32.159 32.500 -0.006 0.000 0.717 835 K HN 0.566 nan 8.250 nan 0.000 0.442 836 H N 0.916 119.913 119.070 -0.122 0.000 2.387 836 H HA -0.016 4.591 4.556 0.085 0.000 0.299 836 H C 1.666 176.861 175.328 -0.222 0.000 1.090 836 H CA 1.481 57.456 56.048 -0.122 0.000 1.332 836 H CB -0.087 29.660 29.762 -0.024 0.000 1.386 836 H HN 0.098 nan 8.280 nan 0.000 0.516 837 I N -0.334 120.020 120.570 -0.360 0.000 2.163 837 I HA -0.238 3.984 4.170 0.086 0.000 0.243 837 I C 2.724 178.750 176.117 -0.151 0.000 1.085 837 I CA 1.416 62.516 61.300 -0.333 0.000 1.347 837 I CB -0.670 37.188 38.000 -0.237 0.000 1.044 837 I HN 0.467 nan 8.210 nan 0.000 0.408 838 G N 0.077 108.826 108.800 -0.085 0.000 2.422 838 G HA2 -0.300 3.712 3.960 0.086 0.000 0.218 838 G HA3 -0.300 3.712 3.960 0.086 0.000 0.218 838 G C 1.508 176.371 174.900 -0.062 0.000 1.146 838 G CA 0.918 46.013 45.100 -0.008 0.000 0.769 838 G HN 0.461 nan 8.290 nan 0.000 0.547 839 E N 0.080 120.185 120.200 -0.158 0.000 2.058 839 E HA -0.121 4.281 4.350 0.086 0.000 0.194 839 E C 2.462 178.884 176.600 -0.298 0.000 0.997 839 E CA 0.873 57.167 56.400 -0.176 0.000 0.801 839 E CB -0.258 29.352 29.700 -0.151 0.000 0.746 839 E HN 0.464 nan 8.360 nan 0.000 0.450 840 L N -0.416 120.437 121.223 -0.618 0.000 2.131 840 L HA -0.175 4.216 4.340 0.086 0.000 0.210 840 L C 2.195 178.614 176.870 -0.752 0.000 1.092 840 L CA 1.061 55.298 54.840 -1.005 0.000 0.759 840 L CB -0.394 40.429 42.059 -2.059 0.000 0.903 840 L HN 0.264 nan 8.230 nan 0.000 0.435 841 Y N 0.369 120.453 120.300 -0.361 0.000 2.373 841 Y HA -0.102 4.502 4.550 0.090 0.000 0.293 841 Y C 2.101 178.012 175.900 0.018 0.000 1.129 841 Y CA 0.428 58.554 58.100 0.043 0.000 1.226 841 Y CB -0.023 38.481 38.460 0.074 0.000 1.000 841 Y HN 0.191 nan 8.280 nan 0.000 0.549 842 S N 0.641 116.402 115.700 0.101 0.000 2.576 842 S HA -0.003 4.519 4.470 0.086 0.000 0.272 842 S C 0.174 174.821 174.600 0.079 0.000 1.352 842 S CA -0.118 58.126 58.200 0.072 0.000 1.021 842 S CB 0.115 63.327 63.200 0.020 0.000 0.887 842 S HN 0.585 nan 8.310 nan 0.000 0.542 843 N N 1.228 119.964 118.700 0.060 0.000 2.727 843 N HA -0.201 4.591 4.740 0.086 0.000 0.251 843 N C -0.729 174.838 175.510 0.095 0.000 1.040 843 N CA 0.668 53.748 53.050 0.050 0.000 0.712 843 N CB -2.173 36.316 38.487 0.004 0.000 0.912 843 N HN 0.879 nan 8.380 nan 0.000 0.545 844 N N 0.004 118.765 118.700 0.102 0.000 2.725 844 N HA -0.283 4.508 4.740 0.086 0.000 0.251 844 N C -0.745 174.855 175.510 0.149 0.000 1.031 844 N CA 1.039 54.158 53.050 0.116 0.000 0.720 844 N CB -0.605 37.934 38.487 0.088 0.000 0.930 844 N HN 0.679 nan 8.380 nan 0.000 0.543 845 Q N -3.545 116.363 119.800 0.181 0.000 2.494 845 Q HA -0.341 4.051 4.340 0.086 0.000 0.266 845 Q C 0.825 176.924 176.000 0.165 0.000 1.053 845 Q CA 1.127 57.056 55.803 0.209 0.000 1.029 845 Q CB -1.558 27.311 28.738 0.218 0.000 1.423 845 Q HN 0.799 nan 8.270 nan 0.000 0.516 846 H N -0.380 118.718 119.070 0.048 0.000 2.319 846 H HA -0.109 4.501 4.556 0.090 0.000 0.297 846 H C 2.047 177.382 175.328 0.011 0.000 1.097 846 H CA 2.624 58.690 56.048 0.030 0.000 1.285 846 H CB -0.287 29.483 29.762 0.013 0.000 1.368 846 H HN 0.394 nan 8.280 nan 0.000 0.495 847 G N -0.947 107.831 108.800 -0.037 0.000 2.418 847 G HA2 -0.244 3.768 3.960 0.086 0.000 0.217 847 G HA3 -0.244 3.768 3.960 0.086 0.000 0.217 847 G C 1.352 176.164 174.900 -0.145 0.000 1.158 847 G CA 0.749 45.758 45.100 -0.152 0.000 0.771 847 G HN 0.375 nan 8.290 nan 0.000 0.545 848 F N 1.890 121.781 119.950 -0.099 0.000 2.126 848 F HA -0.063 4.514 4.527 0.084 0.000 0.299 848 F C 3.092 178.903 175.800 0.018 0.000 1.096 848 F CA 1.453 59.441 58.000 -0.019 0.000 1.255 848 F CB -0.492 38.439 39.000 -0.116 0.000 0.997 848 F HN 0.088 nan 8.300 nan 0.000 0.479 849 S N -0.573 115.209 115.700 0.137 0.000 2.368 849 S HA -0.168 4.354 4.470 0.086 0.000 0.224 849 S C 1.937 176.532 174.600 -0.009 0.000 1.029 849 S CA 1.182 59.417 58.200 0.058 0.000 0.988 849 S CB -0.324 62.870 63.200 -0.011 0.000 0.838 849 S HN 0.418 nan 8.310 nan 0.000 0.462 850 E N 0.880 121.004 120.200 -0.126 0.000 2.038 850 E HA -0.192 4.209 4.350 0.086 0.000 0.195 850 E C 1.696 178.271 176.600 -0.041 0.000 1.000 850 E CA 1.365 57.690 56.400 -0.125 0.000 0.803 850 E CB -0.221 29.370 29.700 -0.182 0.000 0.750 850 E HN 0.341 nan 8.360 nan 0.000 0.448 851 D N -0.072 120.332 120.400 0.007 0.000 2.104 851 D HA -0.165 4.527 4.640 0.086 0.000 0.194 851 D C 1.583 177.814 176.300 -0.114 0.000 0.994 851 D CA 0.885 54.892 54.000 0.012 0.000 0.830 851 D CB -0.285 40.615 40.800 0.167 0.000 0.959 851 D HN 0.061 nan 8.370 nan 0.000 0.452 852 F N 1.356 121.146 119.950 -0.268 0.000 2.206 852 F HA -0.021 4.568 4.527 0.103 0.000 0.298 852 F C 2.135 177.844 175.800 -0.152 0.000 1.090 852 F CA 1.037 58.847 58.000 -0.316 0.000 1.323 852 F CB -0.031 38.815 39.000 -0.256 0.000 1.028 852 F HN -0.080 nan 8.300 nan 0.000 0.492 853 E N -0.016 120.142 120.200 -0.070 0.000 2.085 853 E HA -0.254 4.148 4.350 0.086 0.000 0.194 853 E C 2.109 178.616 176.600 -0.154 0.000 0.994 853 E CA 1.663 58.000 56.400 -0.105 0.000 0.801 853 E CB -0.239 29.438 29.700 -0.038 0.000 0.743 853 E HN 0.525 nan 8.360 nan 0.000 0.453 854 E N 0.162 120.282 120.200 -0.133 0.000 2.058 854 E HA -0.193 4.209 4.350 0.086 0.000 0.194 854 E C 2.208 178.711 176.600 -0.162 0.000 0.997 854 E CA 1.268 57.602 56.400 -0.111 0.000 0.801 854 E CB 0.030 29.690 29.700 -0.066 0.000 0.746 854 E HN 0.079 nan 8.360 nan 0.000 0.450 855 V N 1.301 121.053 119.914 -0.271 0.000 2.287 855 V HA -0.319 3.852 4.120 0.086 0.000 0.248 855 V C 2.294 178.197 176.094 -0.318 0.000 1.053 855 V CA 1.973 64.082 62.300 -0.320 0.000 1.027 855 V CB -0.538 30.976 31.823 -0.515 0.000 0.646 855 V HN 0.296 nan 8.190 nan 0.000 0.447 856 Q N -0.588 118.954 119.800 -0.430 0.000 2.084 856 Q HA -0.189 4.203 4.340 0.086 0.000 0.202 856 Q C 2.509 178.434 176.000 -0.126 0.000 0.978 856 Q CA 1.456 57.096 55.803 -0.272 0.000 0.844 856 Q CB -0.228 28.348 28.738 -0.271 0.000 0.898 856 Q HN 0.579 nan 8.270 nan 0.000 0.426 857 R N -0.190 120.241 120.500 -0.116 0.000 2.096 857 R HA -0.105 4.287 4.340 0.086 0.000 0.235 857 R C 2.445 178.713 176.300 -0.053 0.000 1.127 857 R CA 1.232 57.294 56.100 -0.065 0.000 0.968 857 R CB -0.389 29.878 30.300 -0.055 0.000 0.861 857 R HN 0.316 nan 8.270 nan 0.000 0.440 858 C N -0.207 119.052 119.300 -0.068 0.000 2.413 858 C HA -0.104 4.407 4.460 0.086 0.000 0.276 858 C C 2.747 177.709 174.990 -0.045 0.000 1.236 858 C CA 1.102 60.089 59.018 -0.053 0.000 1.735 858 C CB -0.827 26.881 27.740 -0.054 0.000 2.031 858 C HN 0.533 nan 8.230 nan 0.000 0.474 859 T N 1.007 115.536 114.554 -0.043 0.000 2.684 859 T HA -0.151 4.251 4.350 0.086 0.000 0.267 859 T C 2.076 176.779 174.700 0.005 0.000 1.036 859 T CA 1.800 63.893 62.100 -0.012 0.000 1.148 859 T CB -0.434 68.448 68.868 0.023 0.000 0.863 859 T HN 0.646 nan 8.240 nan 0.000 0.436 860 A N 1.651 124.477 122.820 0.010 0.000 1.933 860 A HA -0.132 4.239 4.320 0.086 0.000 0.218 860 A C 2.049 179.633 177.584 -0.001 0.000 1.175 860 A CA 1.754 53.803 52.037 0.020 0.000 0.628 860 A CB -0.483 18.525 19.000 0.013 0.000 0.814 860 A HN 0.360 nan 8.150 nan 0.000 0.444 861 D N -1.359 119.031 120.400 -0.017 0.000 2.249 861 D HA 0.067 4.759 4.640 0.086 0.000 0.205 861 D C 0.925 177.204 176.300 -0.035 0.000 0.962 861 D CA 0.402 54.388 54.000 -0.023 0.000 0.860 861 D CB -0.112 40.673 40.800 -0.026 0.000 0.955 861 D HN 0.473 nan 8.370 nan 0.000 0.505 862 M N 1.062 120.632 119.600 -0.049 0.000 2.216 862 M HA 0.118 4.649 4.480 0.086 0.000 0.356 862 M C -0.429 175.816 176.300 -0.091 0.000 1.205 862 M CA -0.425 54.828 55.300 -0.078 0.000 1.122 862 M CB 0.873 33.412 32.600 -0.102 0.000 1.571 862 M HN -0.309 nan 8.290 nan 0.000 0.464 863 N N 6.010 124.651 118.700 -0.098 0.000 2.457 863 N HA 0.413 5.205 4.740 0.086 0.000 0.250 863 N C -1.832 173.586 175.510 -0.153 0.000 0.982 863 N CA -0.183 52.812 53.050 -0.092 0.000 0.941 863 N CB 0.363 38.814 38.487 -0.060 0.000 1.120 863 N HN 0.652 nan 8.380 nan 0.000 0.505 864 I N 2.296 122.738 120.570 -0.213 0.000 2.410 864 I HA 0.184 4.406 4.170 0.086 0.000 0.286 864 I C 0.713 176.741 176.117 -0.149 0.000 1.009 864 I CA -0.923 60.173 61.300 -0.340 0.000 1.111 864 I CB 1.729 39.211 38.000 -0.864 0.000 1.262 864 I HN 0.414 nan 8.210 nan 0.000 0.443 865 T N 2.567 117.096 114.554 -0.043 0.000 2.918 865 T HA 0.551 4.953 4.350 0.086 0.000 0.302 865 T C 0.291 175.091 174.700 0.167 0.000 1.045 865 T CA -0.482 61.653 62.100 0.058 0.000 1.114 865 T CB 1.551 70.453 68.868 0.056 0.000 0.965 865 T HN 0.753 nan 8.240 nan 0.000 0.540 866 A N 1.977 124.901 122.820 0.173 0.000 3.234 866 A HA 0.383 4.755 4.320 0.086 0.000 0.247 866 A C 1.273 178.938 177.584 0.135 0.000 0.938 866 A CA -0.620 51.543 52.037 0.210 0.000 1.039 866 A CB 0.094 19.230 19.000 0.227 0.000 1.197 866 A HN 0.797 nan 8.150 nan 0.000 0.498 867 E N 0.111 120.372 120.200 0.102 0.000 2.077 867 E HA -0.184 4.217 4.350 0.086 0.000 0.193 867 E C 1.121 177.688 176.600 -0.056 0.000 0.989 867 E CA 1.370 57.769 56.400 -0.003 0.000 0.800 867 E CB -0.187 29.478 29.700 -0.059 0.000 0.746 867 E HN 0.812 nan 8.360 nan 0.000 0.452 868 H N 0.257 119.367 119.070 0.067 0.000 2.353 868 H HA 0.026 4.633 4.556 0.085 0.000 0.300 868 H C 2.300 177.472 175.328 -0.260 0.000 1.090 868 H CA 1.279 57.327 56.048 0.000 0.000 1.327 868 H CB 0.070 29.922 29.762 0.151 0.000 1.383 868 H HN 0.057 nan 8.280 nan 0.000 0.508 869 S N 0.640 116.329 115.700 -0.018 0.000 2.399 869 S HA -0.120 4.402 4.470 0.086 0.000 0.231 869 S C 1.652 176.144 174.600 -0.180 0.000 1.022 869 S CA 1.131 59.227 58.200 -0.175 0.000 0.983 869 S CB -0.211 63.052 63.200 0.105 0.000 0.803 869 S HN 0.543 nan 8.310 nan 0.000 0.480 870 N N 0.004 118.648 118.700 -0.093 0.000 2.336 870 N HA 0.018 4.810 4.740 0.086 0.000 0.189 870 N C 0.369 175.802 175.510 -0.127 0.000 1.113 870 N CA -0.024 52.975 53.050 -0.086 0.000 0.858 870 N CB 0.157 38.619 38.487 -0.042 0.000 0.970 870 N HN 0.349 nan 8.380 nan 0.000 0.471 871 H N 1.453 120.367 119.070 -0.260 0.000 2.764 871 H HA 0.046 4.653 4.556 0.085 0.000 0.341 871 H C -1.624 173.539 175.328 -0.275 0.000 1.072 871 H CA -1.266 54.600 56.048 -0.303 0.000 1.444 871 H CB 1.389 30.853 29.762 -0.497 0.000 1.458 871 H HN -0.012 nan 8.280 nan 0.000 0.572 872 P HA -0.163 nan 4.420 nan 0.000 0.217 872 P C 1.316 178.582 177.300 -0.056 0.000 1.151 872 P CA 1.181 64.134 63.100 -0.245 0.000 0.849 872 P CB 0.247 31.774 31.700 -0.289 0.000 0.787 873 E N -1.324 118.926 120.200 0.084 0.000 2.268 873 E HA -0.075 4.327 4.350 0.086 0.000 0.195 873 E C 1.453 178.086 176.600 0.054 0.000 0.995 873 E CA 0.762 57.233 56.400 0.119 0.000 0.836 873 E CB -1.011 28.768 29.700 0.131 0.000 0.763 873 E HN 0.419 nan 8.360 nan 0.000 0.491 874 N N -0.204 118.422 118.700 -0.123 0.000 2.236 874 N HA 0.082 4.874 4.740 0.086 0.000 0.196 874 N C 1.330 176.674 175.510 -0.276 0.000 1.114 874 N CA 0.097 52.964 53.050 -0.306 0.000 0.859 874 N CB 0.230 38.312 38.487 -0.676 0.000 0.982 874 N HN 0.169 nan 8.380 nan 0.000 0.493 875 K N 0.893 121.217 120.400 -0.127 0.000 2.103 875 K HA -0.137 4.235 4.320 0.086 0.000 0.207 875 K C 1.581 178.157 176.600 -0.040 0.000 1.048 875 K CA 1.021 57.265 56.287 -0.073 0.000 0.930 875 K CB -0.529 31.955 32.500 -0.026 0.000 0.716 875 K HN 0.567 nan 8.250 nan 0.000 0.444 876 H N 0.489 119.542 119.070 -0.029 0.000 2.546 876 H HA 0.075 4.684 4.556 0.087 0.000 0.277 876 H C 0.753 176.077 175.328 -0.007 0.000 1.004 876 H CA 0.676 56.709 56.048 -0.024 0.000 1.231 876 H CB -0.014 29.733 29.762 -0.025 0.000 1.382 876 H HN 0.124 nan 8.280 nan 0.000 0.580 877 K N 0.692 120.841 120.400 -0.417 0.000 2.444 877 K HA 0.067 4.439 4.320 0.086 0.000 0.193 877 K C -0.166 176.427 176.600 -0.012 0.000 1.024 877 K CA -0.147 56.015 56.287 -0.208 0.000 1.077 877 K CB 0.369 32.802 32.500 -0.111 0.000 0.833 877 K HN 0.191 nan 8.250 nan 0.000 0.517 878 N N 1.327 120.019 118.700 -0.012 0.000 2.408 878 N HA 0.097 4.889 4.740 0.086 0.000 0.280 878 N C 0.309 175.788 175.510 -0.051 0.000 1.002 878 N CA -0.140 52.923 53.050 0.020 0.000 0.907 878 N CB 1.738 40.256 38.487 0.052 0.000 1.161 878 N HN 0.012 nan 8.380 nan 0.000 0.488 879 R N 1.960 122.399 120.500 -0.101 0.000 2.081 879 R HA -0.047 4.344 4.340 0.086 0.000 0.235 879 R C -0.358 175.657 176.300 -0.475 0.000 1.131 879 R CA 1.457 57.368 56.100 -0.314 0.000 0.960 879 R CB 0.156 30.220 30.300 -0.394 0.000 0.856 879 R HN 0.513 nan 8.270 nan 0.000 0.436 880 Y N -0.184 120.123 120.300 0.012 0.000 2.376 880 Y HA 0.179 4.784 4.550 0.091 0.000 0.340 880 Y C 1.053 176.965 175.900 0.020 0.000 0.965 880 Y CA -1.003 57.105 58.100 0.015 0.000 1.078 880 Y CB 1.489 39.959 38.460 0.016 0.000 1.193 880 Y HN -0.053 nan 8.280 nan 0.000 0.452 881 I N -0.349 120.315 120.570 0.155 0.000 2.454 881 I HA -0.214 4.008 4.170 0.086 0.000 0.254 881 I C 1.103 177.281 176.117 0.101 0.000 1.156 881 I CA 1.764 63.119 61.300 0.093 0.000 1.433 881 I CB 0.012 38.049 38.000 0.062 0.000 1.082 881 I HN 0.631 nan 8.210 nan 0.000 0.432 882 N N 1.356 120.134 118.700 0.129 0.000 2.214 882 N HA 0.156 4.948 4.740 0.086 0.000 0.214 882 N C -0.065 175.546 175.510 0.170 0.000 1.132 882 N CA -0.148 52.976 53.050 0.123 0.000 0.856 882 N CB 0.365 38.903 38.487 0.084 0.000 1.020 882 N HN 0.284 nan 8.380 nan 0.000 0.509 883 I N 2.163 122.834 120.570 0.168 0.000 2.437 883 I HA 0.392 4.614 4.170 0.086 0.000 0.279 883 I C -0.079 176.096 176.117 0.097 0.000 1.028 883 I CA -0.561 60.831 61.300 0.153 0.000 1.142 883 I CB 1.037 39.136 38.000 0.164 0.000 1.266 883 I HN -0.056 nan 8.210 nan 0.000 0.461 884 L N 3.966 125.203 121.223 0.023 0.000 2.299 884 L HA 0.856 5.248 4.340 0.086 0.000 0.268 884 L C 0.419 177.236 176.870 -0.089 0.000 1.012 884 L CA -1.022 53.828 54.840 0.016 0.000 0.816 884 L CB 1.702 43.782 42.059 0.036 0.000 1.355 884 L HN 0.562 nan 8.230 nan 0.000 0.457 885 A N 0.134 122.959 122.820 0.009 0.000 2.293 885 A HA 0.556 4.928 4.320 0.086 0.000 0.312 885 A C -1.098 176.524 177.584 0.064 0.000 1.309 885 A CA -0.440 51.572 52.037 -0.042 0.000 0.839 885 A CB -0.057 18.935 19.000 -0.013 0.000 1.155 885 A HN 0.407 nan 8.150 nan 0.000 0.501 886 Y N 1.715 122.014 120.300 -0.002 0.000 2.811 886 Y HA -0.081 4.506 4.550 0.062 0.000 0.334 886 Y C 1.395 177.317 175.900 0.037 0.000 1.247 886 Y CA 0.091 58.212 58.100 0.035 0.000 1.526 886 Y CB 0.217 38.700 38.460 0.038 0.000 1.284 886 Y HN 0.742 nan 8.280 nan 0.000 0.586 887 D N 1.068 121.643 120.400 0.292 0.000 2.123 887 D HA -0.227 4.465 4.640 0.086 0.000 0.196 887 D C 1.891 178.287 176.300 0.159 0.000 0.992 887 D CA 2.291 56.430 54.000 0.232 0.000 0.833 887 D CB -0.285 40.676 40.800 0.269 0.000 0.954 887 D HN 0.913 nan 8.370 nan 0.000 0.455 888 H N -0.111 119.026 119.070 0.111 0.000 2.457 888 H HA 0.041 4.646 4.556 0.082 0.000 0.294 888 H C 1.585 176.976 175.328 0.105 0.000 1.064 888 H CA 1.730 57.827 56.048 0.081 0.000 1.330 888 H CB -0.079 29.707 29.762 0.039 0.000 1.395 888 H HN 0.064 nan 8.280 nan 0.000 0.541 889 S N 0.454 115.846 115.700 -0.513 0.000 2.559 889 S HA 0.111 4.632 4.470 0.086 0.000 0.226 889 S C 0.820 175.364 174.600 -0.093 0.000 1.000 889 S CA -0.766 57.260 58.200 -0.291 0.000 0.948 889 S CB -0.054 62.872 63.200 -0.456 0.000 0.870 889 S HN 0.594 nan 8.310 nan 0.000 0.497 890 R N 1.211 121.651 120.500 -0.101 0.000 2.643 890 R HA 0.400 4.792 4.340 0.086 0.000 0.270 890 R C -0.722 175.436 176.300 -0.237 0.000 1.061 890 R CA -0.499 55.505 56.100 -0.160 0.000 1.107 890 R CB 0.172 30.416 30.300 -0.094 0.000 0.999 890 R HN 0.037 nan 8.270 nan 0.000 0.460 891 V N 3.462 123.108 119.914 -0.446 0.000 2.508 891 V HA 0.113 4.285 4.120 0.086 0.000 0.281 891 V C 0.379 176.312 176.094 -0.269 0.000 1.041 891 V CA -0.169 61.821 62.300 -0.516 0.000 1.016 891 V CB 0.707 32.138 31.823 -0.652 0.000 0.984 891 V HN 0.704 nan 8.190 nan 0.000 0.478 892 K N 5.408 125.729 120.400 -0.131 0.000 2.183 892 K HA 0.594 4.965 4.320 0.086 0.000 0.274 892 K C -0.732 175.830 176.600 -0.064 0.000 1.009 892 K CA -0.496 55.736 56.287 -0.093 0.000 0.888 892 K CB 1.483 33.953 32.500 -0.049 0.000 1.078 892 K HN 0.507 nan 8.250 nan 0.000 0.459 893 L N 2.978 124.165 121.223 -0.061 0.000 2.395 893 L HA 0.344 4.736 4.340 0.086 0.000 0.269 893 L C 0.668 177.540 176.870 0.005 0.000 1.133 893 L CA -0.756 54.072 54.840 -0.020 0.000 0.812 893 L CB 0.502 42.553 42.059 -0.012 0.000 1.125 893 L HN 0.424 nan 8.230 nan 0.000 0.452 894 R N 1.882 122.397 120.500 0.026 0.000 2.570 894 R HA 0.121 4.513 4.340 0.086 0.000 0.277 894 R C -2.196 174.120 176.300 0.026 0.000 1.039 894 R CA -1.453 54.666 56.100 0.030 0.000 1.065 894 R CB -0.148 30.180 30.300 0.048 0.000 0.964 894 R HN 0.319 nan 8.270 nan 0.000 0.428 895 P HA -0.004 nan 4.420 nan 0.000 0.269 895 P C -0.620 176.694 177.300 0.023 0.000 1.209 895 P CA 0.191 63.300 63.100 0.015 0.000 0.776 895 P CB 0.543 32.244 31.700 0.003 0.000 0.876 896 L N 4.322 125.561 121.223 0.026 0.000 2.295 896 L HA 0.415 4.807 4.340 0.086 0.000 0.285 896 L C -1.144 175.739 176.870 0.022 0.000 1.035 896 L CA -1.873 52.984 54.840 0.029 0.000 0.806 896 L CB 0.598 42.680 42.059 0.039 0.000 1.214 896 L HN 0.397 nan 8.230 nan 0.000 0.426 904 S N 0.594 116.361 115.700 0.112 0.000 2.547 904 S HA -0.126 4.396 4.470 0.086 0.000 0.235 904 S C 1.467 176.117 174.600 0.084 0.000 0.980 904 S CA 1.298 59.558 58.200 0.100 0.000 0.941 904 S CB -0.112 63.128 63.200 0.066 0.000 0.763 904 S HN 0.388 nan 8.310 nan 0.000 0.532 905 D N -0.199 120.246 120.400 0.076 0.000 2.355 905 D HA -0.052 4.640 4.640 0.086 0.000 0.218 905 D C 0.214 176.540 176.300 0.044 0.000 1.004 905 D CA -0.219 53.803 54.000 0.037 0.000 0.880 905 D CB -0.571 40.226 40.800 -0.005 0.000 0.911 905 D HN 0.581 nan 8.370 nan 0.000 0.528 906 Y N 0.606 120.903 120.300 -0.006 0.000 2.313 906 Y HA 0.502 5.102 4.550 0.083 0.000 0.332 906 Y C -0.724 175.153 175.900 -0.039 0.000 1.071 906 Y CA -0.987 57.101 58.100 -0.020 0.000 1.169 906 Y CB 0.670 39.150 38.460 0.033 0.000 1.192 906 Y HN -0.060 nan 8.280 nan 0.000 0.487 907 I N 5.957 125.957 120.570 -0.949 0.000 2.722 907 I HA 0.277 4.499 4.170 0.086 0.000 0.295 907 I C -1.263 174.221 176.117 -1.056 0.000 1.161 907 I CA -0.882 59.936 61.300 -0.804 0.000 1.032 907 I CB 1.673 39.450 38.000 -0.370 0.000 1.244 907 I HN 0.654 nan 8.210 nan 0.000 0.421 908 N N 6.249 124.564 118.700 -0.642 0.000 2.739 908 N HA 0.501 5.293 4.740 0.086 0.000 0.266 908 N C -1.252 174.109 175.510 -0.248 0.000 1.168 908 N CA 0.234 53.085 53.050 -0.332 0.000 1.055 908 N CB 0.256 38.711 38.487 -0.055 0.000 1.393 908 N HN 0.668 nan 8.380 nan 0.000 0.514 909 A N 2.867 125.509 122.820 -0.297 0.000 2.589 909 A HA 0.593 4.965 4.320 0.086 0.000 0.296 909 A C -1.267 176.142 177.584 -0.291 0.000 1.062 909 A CA -0.895 50.984 52.037 -0.264 0.000 0.686 909 A CB 1.048 19.867 19.000 -0.302 0.000 1.282 909 A HN 0.589 nan 8.150 nan 0.000 0.404 910 N N -0.109 118.440 118.700 -0.252 0.000 2.229 910 N HA 0.596 5.388 4.740 0.086 0.000 0.298 910 N C -1.545 173.843 175.510 -0.204 0.000 1.114 910 N CA -0.477 52.427 53.050 -0.243 0.000 0.776 910 N CB 1.136 39.530 38.487 -0.155 0.000 1.501 910 N HN 0.559 nan 8.380 nan 0.000 0.474 911 Y N 0.321 120.579 120.300 -0.071 0.000 2.497 911 Y HA 0.347 4.948 4.550 0.085 0.000 0.334 911 Y C 0.275 176.176 175.900 0.003 0.000 1.199 911 Y CA -0.225 57.860 58.100 -0.025 0.000 1.425 911 Y CB 0.501 38.940 38.460 -0.035 0.000 1.291 911 Y HN 0.091 nan 8.280 nan 0.000 0.562 912 V N 3.554 123.620 119.914 0.252 0.000 2.686 912 V HA 0.219 4.391 4.120 0.086 0.000 0.306 912 V C -0.618 175.673 176.094 0.327 0.000 1.065 912 V CA -1.367 61.065 62.300 0.220 0.000 0.894 912 V CB 1.945 33.878 31.823 0.185 0.000 1.004 912 V HN 0.620 nan 8.190 nan 0.000 0.424 913 D N 2.429 122.993 120.400 0.272 0.000 2.382 913 D HA 0.456 5.148 4.640 0.086 0.000 0.240 913 D C 0.505 177.142 176.300 0.561 0.000 1.146 913 D CA 0.573 54.777 54.000 0.340 0.000 0.897 913 D CB 1.538 42.569 40.800 0.384 0.000 1.197 913 D HN 0.758 nan 8.370 nan 0.000 0.432 914 G N -0.637 108.407 108.800 0.406 0.000 2.795 914 G HA2 0.267 4.279 3.960 0.086 0.000 0.267 914 G HA3 0.267 4.279 3.960 0.086 0.000 0.267 914 G C -1.062 174.040 174.900 0.336 0.000 1.362 914 G CA -0.817 44.558 45.100 0.459 0.000 1.048 914 G HN 0.504 nan 8.290 nan 0.000 0.547 915 Y N 0.933 121.243 120.300 0.016 0.000 2.802 915 Y HA 0.016 4.617 4.550 0.085 0.000 0.351 915 Y C 1.376 177.260 175.900 -0.026 0.000 1.237 915 Y CA 1.093 59.142 58.100 -0.084 0.000 1.599 915 Y CB 0.001 38.370 38.460 -0.151 0.000 1.214 915 Y HN 0.794 nan 8.280 nan 0.000 0.520 916 N N 2.121 120.546 118.700 -0.458 0.000 2.951 916 N HA -0.313 4.479 4.740 0.086 0.000 0.218 916 N C -0.625 174.739 175.510 -0.242 0.000 0.858 916 N CA 1.851 54.599 53.050 -0.504 0.000 1.050 916 N CB -0.722 37.207 38.487 -0.930 0.000 1.012 916 N HN 0.694 nan 8.380 nan 0.000 0.611 917 K N 0.346 120.661 120.400 -0.142 0.000 2.358 917 K HA 0.688 5.060 4.320 0.086 0.000 0.260 917 K C -0.624 175.964 176.600 -0.019 0.000 0.956 917 K CA -0.101 56.131 56.287 -0.092 0.000 0.834 917 K CB 1.052 33.485 32.500 -0.112 0.000 1.102 917 K HN 0.251 nan 8.250 nan 0.000 0.431 918 A N 3.804 126.611 122.820 -0.021 0.000 2.498 918 A HA 0.133 4.505 4.320 0.086 0.000 0.239 918 A C -0.194 177.372 177.584 -0.030 0.000 1.068 918 A CA 0.251 52.291 52.037 0.004 0.000 0.766 918 A CB -0.109 18.878 19.000 -0.022 0.000 1.003 918 A HN 0.993 nan 8.150 nan 0.000 0.497 919 K N 0.246 120.652 120.400 0.010 0.000 3.071 919 K HA -0.262 4.110 4.320 0.086 0.000 0.265 919 K C 1.027 177.623 176.600 -0.008 0.000 1.060 919 K CA 0.538 56.825 56.287 0.000 0.000 0.767 919 K CB -2.102 30.262 32.500 -0.227 0.000 1.241 919 K HN 1.005 nan 8.250 nan 0.000 0.486 920 A N -0.373 122.411 122.820 -0.059 0.000 2.015 920 A HA -0.049 4.323 4.320 0.086 0.000 0.219 920 A C 0.459 177.793 177.584 -0.417 0.000 1.163 920 A CA 1.150 53.001 52.037 -0.310 0.000 0.646 920 A CB -0.118 18.570 19.000 -0.521 0.000 0.806 920 A HN 0.400 nan 8.150 nan 0.000 0.448 921 Y N -2.185 118.189 120.300 0.123 0.000 2.576 921 Y HA 0.664 5.266 4.550 0.088 0.000 0.346 921 Y C -0.311 175.648 175.900 0.097 0.000 1.018 921 Y CA -1.153 57.011 58.100 0.106 0.000 1.050 921 Y CB 1.383 39.918 38.460 0.125 0.000 1.280 921 Y HN -0.073 nan 8.280 nan 0.000 0.474 922 I N 2.207 122.892 120.570 0.191 0.000 2.355 922 I HA 0.574 4.796 4.170 0.086 0.000 0.288 922 I C -0.496 175.635 176.117 0.023 0.000 0.999 922 I CA -0.745 60.571 61.300 0.026 0.000 1.163 922 I CB 1.236 39.170 38.000 -0.110 0.000 1.316 922 I HN 0.724 nan 8.210 nan 0.000 0.454 923 A N 4.818 127.635 122.820 -0.003 0.000 2.260 923 A HA 0.742 5.113 4.320 0.086 0.000 0.308 923 A C -0.172 177.379 177.584 -0.055 0.000 1.254 923 A CA -0.224 51.803 52.037 -0.017 0.000 0.874 923 A CB 1.035 20.022 19.000 -0.022 0.000 1.153 923 A HN 0.625 nan 8.150 nan 0.000 0.527 924 T N 1.049 115.593 114.554 -0.017 0.000 2.843 924 T HA 0.479 4.881 4.350 0.086 0.000 0.302 924 T C -0.452 174.260 174.700 0.021 0.000 1.232 924 T CA -0.571 61.509 62.100 -0.034 0.000 1.009 924 T CB 1.167 69.995 68.868 -0.067 0.000 1.254 924 T HN 0.883 nan 8.240 nan 0.000 0.504 925 Q N 1.220 121.014 119.800 -0.011 0.000 2.443 925 Q HA 0.525 4.917 4.340 0.086 0.000 0.232 925 Q C 0.599 176.552 176.000 -0.077 0.000 1.026 925 Q CA -0.716 55.098 55.803 0.019 0.000 0.924 925 Q CB 0.078 28.829 28.738 0.021 0.000 1.256 925 Q HN 0.761 nan 8.270 nan 0.000 0.519 926 G N 2.306 111.095 108.800 -0.018 0.000 2.299 926 G HA2 0.231 4.243 3.960 0.086 0.000 0.256 926 G HA3 0.231 4.243 3.960 0.086 0.000 0.256 926 G C -2.209 172.544 174.900 -0.245 0.000 1.259 926 G CA -0.852 44.146 45.100 -0.169 0.000 0.943 926 G HN 0.551 nan 8.290 nan 0.000 0.479 927 P HA 0.137 nan 4.420 nan 0.000 0.269 927 P C -0.017 177.249 177.300 -0.057 0.000 1.215 927 P CA -0.159 62.754 63.100 -0.312 0.000 0.780 927 P CB 1.198 32.506 31.700 -0.653 0.000 0.898 928 L N 2.181 123.338 121.223 -0.109 0.000 2.375 928 L HA 0.300 4.692 4.340 0.086 0.000 0.268 928 L C 2.034 178.540 176.870 -0.606 0.000 1.058 928 L CA -0.689 54.029 54.840 -0.203 0.000 0.803 928 L CB 0.455 42.415 42.059 -0.165 0.000 1.212 928 L HN 0.321 nan 8.230 nan 0.000 0.451 929 K N 0.352 120.274 120.400 -0.796 0.000 2.074 929 K HA -0.188 4.184 4.320 0.086 0.000 0.209 929 K C 1.913 178.066 176.600 -0.745 0.000 1.048 929 K CA 1.878 57.385 56.287 -1.301 0.000 0.926 929 K CB -0.184 31.958 32.500 -0.597 0.000 0.713 929 K HN 0.776 nan 8.250 nan 0.000 0.444 930 S N 0.018 115.513 115.700 -0.342 0.000 2.515 930 S HA -0.075 4.447 4.470 0.086 0.000 0.231 930 S C 1.638 176.215 174.600 -0.038 0.000 0.987 930 S CA 1.266 59.401 58.200 -0.109 0.000 0.936 930 S CB -0.256 62.966 63.200 0.037 0.000 0.766 930 S HN 0.392 nan 8.310 nan 0.000 0.528 931 T N -2.725 111.771 114.554 -0.096 0.000 3.084 931 T HA 0.381 4.782 4.350 0.086 0.000 0.270 931 T C 0.901 175.696 174.700 0.157 0.000 1.008 931 T CA -0.479 61.633 62.100 0.021 0.000 0.900 931 T CB -0.513 68.346 68.868 -0.014 0.000 1.084 931 T HN 0.118 nan 8.240 nan 0.000 0.538 932 F N 2.903 122.895 119.950 0.069 0.000 2.126 932 F HA 0.048 4.626 4.527 0.086 0.000 0.299 932 F C 2.294 178.259 175.800 0.275 0.000 1.096 932 F CA 0.755 58.832 58.000 0.128 0.000 1.255 932 F CB -0.904 38.269 39.000 0.288 0.000 0.997 932 F HN 0.377 nan 8.300 nan 0.000 0.479 933 E N -0.043 120.441 120.200 0.473 0.000 2.051 933 E HA -0.209 4.192 4.350 0.086 0.000 0.192 933 E C 1.842 178.612 176.600 0.284 0.000 0.991 933 E CA 1.425 58.058 56.400 0.387 0.000 0.799 933 E CB -0.254 29.608 29.700 0.270 0.000 0.748 933 E HN 0.333 nan 8.360 nan 0.000 0.449 934 D N 0.406 120.928 120.400 0.204 0.000 2.104 934 D HA -0.168 4.524 4.640 0.086 0.000 0.194 934 D C 1.679 178.032 176.300 0.088 0.000 0.994 934 D CA 0.778 54.849 54.000 0.118 0.000 0.830 934 D CB -0.451 40.389 40.800 0.067 0.000 0.959 934 D HN 0.088 nan 8.370 nan 0.000 0.452 935 F N -0.060 119.831 119.950 -0.097 0.000 2.069 935 F HA -0.200 4.377 4.527 0.085 0.000 0.298 935 F C 2.070 177.683 175.800 -0.312 0.000 1.113 935 F CA 1.632 59.449 58.000 -0.304 0.000 1.214 935 F CB -0.506 38.200 39.000 -0.490 0.000 0.978 935 F HN -0.024 nan 8.300 nan 0.000 0.474 936 W N 0.430 121.777 121.300 0.078 0.000 2.402 936 W HA -0.051 4.663 4.660 0.089 0.000 0.286 936 W C 2.754 179.283 176.519 0.017 0.000 1.221 936 W CA 1.207 58.540 57.345 -0.019 0.000 1.257 936 W CB -0.420 29.061 29.460 0.036 0.000 1.120 936 W HN -0.073 nan 8.180 nan 0.000 0.551 937 R N 0.559 121.204 120.500 0.242 0.000 2.075 937 R HA -0.184 4.208 4.340 0.086 0.000 0.232 937 R C 2.206 178.586 176.300 0.132 0.000 1.126 937 R CA 1.780 57.998 56.100 0.196 0.000 0.963 937 R CB -0.554 29.831 30.300 0.141 0.000 0.858 937 R HN 0.193 nan 8.270 nan 0.000 0.435 938 M N 0.323 119.913 119.600 -0.017 0.000 2.080 938 M HA -0.190 4.342 4.480 0.086 0.000 0.260 938 M C 1.890 178.115 176.300 -0.126 0.000 1.068 938 M CA 1.818 57.049 55.300 -0.114 0.000 1.109 938 M CB -0.101 32.348 32.600 -0.250 0.000 1.342 938 M HN 0.238 nan 8.290 nan 0.000 0.405 939 I N -0.631 119.814 120.570 -0.208 0.000 2.264 939 I HA -0.342 3.880 4.170 0.086 0.000 0.248 939 I C 2.379 178.525 176.117 0.048 0.000 1.111 939 I CA 1.461 62.671 61.300 -0.150 0.000 1.382 939 I CB -0.692 37.173 38.000 -0.225 0.000 1.060 939 I HN 0.666 nan 8.210 nan 0.000 0.418 940 W N 2.319 123.628 121.300 0.015 0.000 2.353 940 W HA -0.198 4.513 4.660 0.086 0.000 0.319 940 W C 2.257 178.786 176.519 0.016 0.000 1.207 940 W CA 1.684 59.056 57.345 0.044 0.000 1.291 940 W CB -0.232 29.270 29.460 0.069 0.000 1.159 940 W HN 0.158 nan 8.180 nan 0.000 0.478 941 E N -0.261 120.032 120.200 0.155 0.000 2.153 941 E HA -0.247 4.155 4.350 0.086 0.000 0.194 941 E C 1.978 178.548 176.600 -0.049 0.000 0.988 941 E CA 1.043 57.481 56.400 0.063 0.000 0.811 941 E CB -0.227 29.542 29.700 0.114 0.000 0.746 941 E HN 0.280 nan 8.360 nan 0.000 0.466 942 Q N 0.164 119.929 119.800 -0.059 0.000 2.425 942 Q HA -0.006 4.386 4.340 0.086 0.000 0.204 942 Q C 0.266 176.210 176.000 -0.093 0.000 0.933 942 Q CA 0.136 55.909 55.803 -0.050 0.000 0.939 942 Q CB 0.202 28.921 28.738 -0.031 0.000 1.044 942 Q HN 0.187 nan 8.270 nan 0.000 0.513 943 N N 0.531 119.127 118.700 -0.174 0.000 2.747 943 N HA -0.125 4.667 4.740 0.086 0.000 0.249 943 N C -1.152 174.287 175.510 -0.117 0.000 1.107 943 N CA 0.838 53.769 53.050 -0.199 0.000 0.707 943 N CB -1.251 37.132 38.487 -0.174 0.000 1.054 943 N HN 0.064 nan 8.380 nan 0.000 0.555 944 T N -0.929 113.571 114.554 -0.091 0.000 2.870 944 T HA 0.453 4.855 4.350 0.086 0.000 0.300 944 T C 1.442 176.137 174.700 -0.008 0.000 0.989 944 T CA 0.369 62.439 62.100 -0.051 0.000 1.139 944 T CB 1.246 70.065 68.868 -0.082 0.000 0.920 944 T HN 0.411 nan 8.240 nan 0.000 0.537 945 G N 2.349 111.161 108.800 0.020 0.000 2.944 945 G HA2 0.323 4.335 3.960 0.086 0.000 0.220 945 G HA3 0.323 4.335 3.960 0.086 0.000 0.220 945 G C 0.110 175.082 174.900 0.120 0.000 1.100 945 G CA -0.117 45.025 45.100 0.069 0.000 0.780 945 G HN 0.555 nan 8.290 nan 0.000 0.539 946 I N 1.338 121.970 120.570 0.105 0.000 2.569 946 I HA 0.486 4.708 4.170 0.086 0.000 0.290 946 I C -1.068 175.125 176.117 0.128 0.000 1.088 946 I CA -1.155 60.237 61.300 0.153 0.000 1.047 946 I CB 1.990 40.059 38.000 0.114 0.000 1.237 946 I HN -0.138 nan 8.210 nan 0.000 0.421 947 I N 5.680 126.364 120.570 0.190 0.000 2.433 947 I HA 0.439 4.660 4.170 0.086 0.000 0.292 947 I C -0.441 175.788 176.117 0.188 0.000 1.001 947 I CA -0.923 60.482 61.300 0.175 0.000 1.119 947 I CB 2.277 40.423 38.000 0.243 0.000 1.289 947 I HN 0.109 nan 8.210 nan 0.000 0.438 948 V N 7.119 127.077 119.914 0.073 0.000 2.334 948 V HA 0.399 4.571 4.120 0.086 0.000 0.281 948 V C -0.142 175.901 176.094 -0.084 0.000 1.016 948 V CA -0.466 61.833 62.300 -0.002 0.000 0.832 948 V CB 1.508 33.109 31.823 -0.370 0.000 0.999 948 V HN 0.701 nan 8.190 nan 0.000 0.439 949 M N 6.705 126.298 119.600 -0.012 0.000 2.227 949 M HA 0.608 5.140 4.480 0.086 0.000 0.335 949 M C -0.849 175.410 176.300 -0.068 0.000 1.053 949 M CA -0.333 54.750 55.300 -0.362 0.000 0.973 949 M CB 1.198 33.601 32.600 -0.329 0.000 1.623 949 M HN 0.590 nan 8.290 nan 0.000 0.434 950 I N 3.895 124.362 120.570 -0.172 0.000 3.061 950 I HA 0.298 4.520 4.170 0.086 0.000 0.341 950 I C -0.307 175.776 176.117 -0.056 0.000 1.457 950 I CA -0.181 61.086 61.300 -0.055 0.000 0.921 950 I CB 0.645 38.546 38.000 -0.165 0.000 1.845 950 I HN 0.678 nan 8.210 nan 0.000 0.535 951 T N 0.196 114.797 114.554 0.078 0.000 2.840 951 T HA 0.385 4.787 4.350 0.086 0.000 0.317 951 T C -1.026 173.848 174.700 0.291 0.000 1.401 951 T CA -0.485 61.689 62.100 0.123 0.000 1.028 951 T CB 1.741 70.658 68.868 0.082 0.000 1.317 951 T HN 0.273 nan 8.240 nan 0.000 0.495 952 N N 1.527 120.385 118.700 0.264 0.000 2.483 952 N HA 0.424 5.215 4.740 0.086 0.000 0.269 952 N C 1.525 177.176 175.510 0.234 0.000 1.209 952 N CA -0.589 52.642 53.050 0.302 0.000 0.969 952 N CB 0.832 39.440 38.487 0.202 0.000 1.173 952 N HN 0.473 nan 8.380 nan 0.000 0.475 953 L N 0.335 121.700 121.223 0.236 0.000 2.046 953 L HA -0.038 4.353 4.340 0.086 0.000 0.208 953 L C 0.149 177.090 176.870 0.118 0.000 1.077 953 L CA 0.862 55.801 54.840 0.165 0.000 0.747 953 L CB -0.114 42.018 42.059 0.121 0.000 0.896 953 L HN 0.291 nan 8.230 nan 0.000 0.432 954 V N -0.340 119.640 119.914 0.110 0.000 2.588 954 V HA 0.320 4.492 4.120 0.086 0.000 0.304 954 V C -0.656 175.492 176.094 0.090 0.000 1.042 954 V CA -0.744 61.607 62.300 0.085 0.000 0.877 954 V CB 1.932 33.792 31.823 0.063 0.000 0.996 954 V HN 0.110 nan 8.190 nan 0.000 0.425 955 E N 1.574 121.824 120.200 0.083 0.000 2.224 955 E HA 0.351 4.753 4.350 0.086 0.000 0.265 955 E C -0.473 176.166 176.600 0.065 0.000 0.878 955 E CA -0.768 55.681 56.400 0.082 0.000 0.759 955 E CB 1.968 31.724 29.700 0.094 0.000 1.164 955 E HN 0.397 nan 8.360 nan 0.000 0.414 956 K N 1.986 122.420 120.400 0.057 0.000 3.071 956 K HA -0.253 4.119 4.320 0.086 0.000 0.262 956 K C 0.674 177.298 176.600 0.041 0.000 0.977 956 K CA 1.150 57.464 56.287 0.045 0.000 0.721 956 K CB -2.138 30.388 32.500 0.044 0.000 1.293 956 K HN 1.266 nan 8.250 nan 0.000 0.475 957 G N -1.366 107.458 108.800 0.041 0.000 2.184 957 G HA2 -0.329 3.683 3.960 0.086 0.000 0.264 957 G HA3 -0.329 3.683 3.960 0.086 0.000 0.264 957 G C -0.006 174.917 174.900 0.037 0.000 0.975 957 G CA 0.655 45.776 45.100 0.035 0.000 0.642 957 G HN 0.692 nan 8.290 nan 0.000 0.536 958 R N -0.169 120.358 120.500 0.046 0.000 2.393 958 R HA 0.525 4.917 4.340 0.086 0.000 0.310 958 R C 0.262 176.596 176.300 0.057 0.000 0.968 958 R CA -1.053 55.077 56.100 0.050 0.000 0.867 958 R CB 1.184 31.519 30.300 0.058 0.000 1.124 958 R HN 0.151 nan 8.270 nan 0.000 0.450 959 R N 2.336 122.864 120.500 0.047 0.000 2.370 959 R HA 0.022 4.414 4.340 0.086 0.000 0.309 959 R C 0.182 176.519 176.300 0.062 0.000 1.059 959 R CA 0.496 56.623 56.100 0.046 0.000 0.981 959 R CB 0.503 30.816 30.300 0.020 0.000 0.972 959 R HN 0.433 nan 8.270 nan 0.000 0.437 960 K N 2.732 123.182 120.400 0.083 0.000 2.399 960 K HA 0.188 4.560 4.320 0.086 0.000 0.196 960 K C -0.172 176.494 176.600 0.109 0.000 1.103 960 K CA 0.273 56.628 56.287 0.113 0.000 0.986 960 K CB 0.110 32.685 32.500 0.125 0.000 0.952 960 K HN 0.513 nan 8.250 nan 0.000 0.541 961 C N 1.605 120.967 119.300 0.103 0.000 3.181 961 C HA 0.363 4.875 4.460 0.086 0.000 0.362 961 C C -1.649 173.408 174.990 0.111 0.000 1.125 961 C CA -0.895 58.197 59.018 0.123 0.000 1.265 961 C CB 1.089 28.960 27.740 0.219 0.000 1.632 961 C HN 0.315 nan 8.230 nan 0.000 0.525 962 D N 2.396 122.879 120.400 0.138 0.000 2.253 962 D HA 0.186 4.877 4.640 0.086 0.000 0.249 962 D C -0.497 175.892 176.300 0.149 0.000 1.049 962 D CA 0.010 54.118 54.000 0.181 0.000 0.929 962 D CB 1.408 42.346 40.800 0.231 0.000 1.176 962 D HN 0.659 nan 8.370 nan 0.000 0.437 963 Q N 1.862 121.615 119.800 -0.080 0.000 2.369 963 Q HA 0.012 4.404 4.340 0.086 0.000 0.247 963 Q C -0.163 175.402 176.000 -0.725 0.000 1.083 963 Q CA -0.378 55.027 55.803 -0.662 0.000 0.905 963 Q CB 0.124 28.360 28.738 -0.837 0.000 1.305 963 Q HN 0.545 nan 8.270 nan 0.000 0.465 964 Y N 2.499 122.329 120.300 -0.783 0.000 2.471 964 Y HA 0.245 4.848 4.550 0.087 0.000 0.286 964 Y C -0.733 174.956 175.900 -0.352 0.000 1.188 964 Y CA -1.151 56.230 58.100 -1.199 0.000 1.286 964 Y CB -0.378 37.407 38.460 -1.125 0.000 1.072 964 Y HN 0.442 nan 8.280 nan 0.000 0.517 965 W N 0.319 121.412 121.300 -0.346 0.000 2.882 965 W HA 0.787 5.498 4.660 0.085 0.000 0.345 965 W C -3.164 173.404 176.519 0.083 0.000 1.125 965 W CA -3.329 53.973 57.345 -0.072 0.000 1.167 965 W CB 0.698 30.087 29.460 -0.118 0.000 1.431 965 W HN -0.332 nan 8.180 nan 0.000 0.543 966 P HA 0.084 nan 4.420 nan 0.000 0.276 966 P C 0.619 178.081 177.300 0.270 0.000 1.230 966 P CA 0.177 63.401 63.100 0.206 0.000 0.776 966 P CB 1.675 33.505 31.700 0.217 0.000 0.888 967 T N 1.019 115.627 114.554 0.090 0.000 2.788 967 T HA -0.115 4.287 4.350 0.086 0.000 0.268 967 T C 0.643 175.438 174.700 0.158 0.000 1.044 967 T CA 1.418 63.596 62.100 0.130 0.000 1.139 967 T CB -0.045 68.844 68.868 0.036 0.000 0.867 967 T HN 0.551 nan 8.240 nan 0.000 0.454 968 E N -0.579 119.693 120.200 0.121 0.000 2.392 968 E HA 0.329 4.731 4.350 0.086 0.000 0.279 968 E C -0.473 176.180 176.600 0.089 0.000 0.964 968 E CA -0.785 55.671 56.400 0.094 0.000 0.777 968 E CB 1.060 30.793 29.700 0.055 0.000 1.249 968 E HN 0.024 nan 8.360 nan 0.000 0.449 969 N N 0.394 119.141 118.700 0.078 0.000 1.170 969 N HA -0.212 4.580 4.740 0.086 0.000 0.121 969 N C -0.737 174.824 175.510 0.085 0.000 0.786 969 N CA 1.485 54.573 53.050 0.064 0.000 0.876 969 N CB -1.257 37.251 38.487 0.035 0.000 1.094 969 N HN 0.443 nan 8.380 nan 0.000 0.586 970 S N 0.912 116.640 115.700 0.046 0.000 2.607 970 S HA 0.627 5.148 4.470 0.086 0.000 0.303 970 S C -0.504 174.083 174.600 -0.022 0.000 1.086 970 S CA -0.682 57.535 58.200 0.028 0.000 0.995 970 S CB 2.828 66.028 63.200 0.000 0.000 1.084 970 S HN 0.393 nan 8.310 nan 0.000 0.507 971 E N 1.158 121.314 120.200 -0.072 0.000 2.331 971 E HA 0.278 4.680 4.350 0.086 0.000 0.275 971 E C -1.418 174.952 176.600 -0.384 0.000 0.895 971 E CA -0.449 55.801 56.400 -0.251 0.000 0.753 971 E CB 2.480 31.993 29.700 -0.312 0.000 1.216 971 E HN 0.682 nan 8.360 nan 0.000 0.434 972 E N 2.196 122.125 120.200 -0.452 0.000 2.175 972 E HA 0.314 4.716 4.350 0.086 0.000 0.278 972 E C -1.275 175.023 176.600 -0.503 0.000 0.969 972 E CA -0.441 55.757 56.400 -0.336 0.000 0.796 972 E CB 0.673 30.264 29.700 -0.183 0.000 1.104 972 E HN 0.344 nan 8.360 nan 0.000 0.395 973 Y N 3.797 124.077 120.300 -0.034 0.000 2.749 973 Y HA 0.353 4.955 4.550 0.087 0.000 0.343 973 Y C 0.910 176.857 175.900 0.078 0.000 1.015 973 Y CA -0.034 58.116 58.100 0.084 0.000 1.270 973 Y CB 1.402 39.971 38.460 0.181 0.000 1.097 973 Y HN 0.907 nan 8.280 nan 0.000 0.571 974 G N 2.177 111.062 108.800 0.142 0.000 2.596 974 G HA2 -0.415 3.597 3.960 0.086 0.000 0.304 974 G HA3 -0.415 3.597 3.960 0.086 0.000 0.304 974 G C 0.991 175.905 174.900 0.023 0.000 1.189 974 G CA 0.725 45.876 45.100 0.084 0.000 0.986 974 G HN 0.547 nan 8.290 nan 0.000 0.548 975 N N 1.121 119.822 118.700 0.001 0.000 2.461 975 N HA 0.126 4.918 4.740 0.086 0.000 0.188 975 N C 0.482 175.911 175.510 -0.134 0.000 1.134 975 N CA 0.629 53.633 53.050 -0.076 0.000 0.878 975 N CB 0.241 38.664 38.487 -0.107 0.000 0.972 975 N HN 0.406 nan 8.380 nan 0.000 0.456 976 I N 1.842 122.376 120.570 -0.060 0.000 2.339 976 I HA 0.345 4.567 4.170 0.086 0.000 0.290 976 I C 0.264 176.338 176.117 -0.071 0.000 0.994 976 I CA -0.771 60.473 61.300 -0.093 0.000 1.191 976 I CB 1.125 39.138 38.000 0.022 0.000 1.343 976 I HN -0.222 nan 8.210 nan 0.000 0.458 977 I N 6.469 126.970 120.570 -0.115 0.000 2.336 977 I HA 0.371 4.593 4.170 0.086 0.000 0.292 977 I C -0.262 175.779 176.117 -0.127 0.000 0.991 977 I CA -0.769 60.468 61.300 -0.106 0.000 1.227 977 I CB 1.898 39.847 38.000 -0.085 0.000 1.366 977 I HN 0.141 nan 8.210 nan 0.000 0.466 978 V N 5.270 125.092 119.914 -0.153 0.000 2.384 978 V HA 0.388 4.560 4.120 0.086 0.000 0.287 978 V C -0.021 176.075 176.094 0.003 0.000 1.020 978 V CA -0.363 61.804 62.300 -0.222 0.000 0.850 978 V CB 1.812 33.255 31.823 -0.634 0.000 0.987 978 V HN 0.729 nan 8.190 nan 0.000 0.436 979 T N 5.988 120.612 114.554 0.115 0.000 2.792 979 T HA 0.471 4.873 4.350 0.086 0.000 0.280 979 T C -0.540 174.354 174.700 0.323 0.000 0.990 979 T CA -0.361 61.844 62.100 0.175 0.000 0.960 979 T CB 1.427 70.357 68.868 0.104 0.000 0.939 979 T HN 0.401 nan 8.240 nan 0.000 0.439 980 L N 4.542 125.942 121.223 0.296 0.000 2.315 980 L HA 0.374 4.766 4.340 0.086 0.000 0.283 980 L C 1.087 177.961 176.870 0.006 0.000 1.089 980 L CA 0.179 55.096 54.840 0.129 0.000 0.833 980 L CB 0.258 42.410 42.059 0.155 0.000 1.170 980 L HN 0.425 nan 8.230 nan 0.000 0.442 981 K N 2.398 122.753 120.400 -0.075 0.000 2.128 981 K HA 0.222 4.594 4.320 0.086 0.000 0.202 981 K C 0.247 176.803 176.600 -0.074 0.000 1.050 981 K CA 0.949 57.208 56.287 -0.047 0.000 0.966 981 K CB -0.019 32.462 32.500 -0.030 0.000 0.759 981 K HN 0.781 nan 8.250 nan 0.000 0.454 982 S N -0.862 114.755 115.700 -0.138 0.000 2.567 982 S HA 0.460 4.982 4.470 0.086 0.000 0.270 982 S C -0.889 173.609 174.600 -0.170 0.000 1.152 982 S CA -0.945 57.183 58.200 -0.120 0.000 0.835 982 S CB 2.278 65.427 63.200 -0.086 0.000 1.115 982 S HN -0.047 nan 8.310 nan 0.000 0.459 983 T N 1.377 115.854 114.554 -0.129 0.000 2.916 983 T HA 0.650 5.052 4.350 0.086 0.000 0.298 983 T C -1.307 173.317 174.700 -0.127 0.000 1.031 983 T CA -0.725 61.293 62.100 -0.136 0.000 0.993 983 T CB 1.753 70.563 68.868 -0.097 0.000 1.045 983 T HN 0.768 nan 8.240 nan 0.000 0.454 984 K N 3.261 123.573 120.400 -0.146 0.000 2.463 984 K HA 0.613 4.984 4.320 0.086 0.000 0.255 984 K C -1.189 175.257 176.600 -0.256 0.000 0.942 984 K CA -0.693 55.464 56.287 -0.216 0.000 0.814 984 K CB 0.908 33.260 32.500 -0.246 0.000 1.122 984 K HN 0.552 nan 8.250 nan 0.000 0.425 985 I N 5.811 126.211 120.570 -0.283 0.000 2.337 985 I HA 0.229 4.451 4.170 0.086 0.000 0.285 985 I C 0.348 176.272 176.117 -0.321 0.000 1.041 985 I CA -0.763 60.395 61.300 -0.235 0.000 1.199 985 I CB 0.550 38.462 38.000 -0.147 0.000 1.370 985 I HN 0.565 nan 8.210 nan 0.000 0.470 986 H N 3.809 122.675 119.070 -0.340 0.000 2.490 986 H HA 0.302 4.910 4.556 0.087 0.000 0.354 986 H C 1.115 176.303 175.328 -0.232 0.000 1.365 986 H CA -0.351 55.498 56.048 -0.331 0.000 1.413 986 H CB 1.195 30.592 29.762 -0.608 0.000 1.631 986 H HN 0.656 nan 8.280 nan 0.000 0.607 987 A N 0.489 123.310 122.820 0.002 0.000 1.892 987 A HA -0.206 4.166 4.320 0.086 0.000 0.218 987 A C 2.246 179.794 177.584 -0.060 0.000 1.188 987 A CA 2.296 54.320 52.037 -0.021 0.000 0.631 987 A CB -0.975 18.034 19.000 0.014 0.000 0.822 987 A HN 0.820 nan 8.150 nan 0.000 0.447 988 C N -3.845 115.432 119.300 -0.038 0.000 3.392 988 C HA 0.665 5.177 4.460 0.086 0.000 0.301 988 C C 0.347 175.165 174.990 -0.287 0.000 1.354 988 C CA -0.192 58.715 59.018 -0.184 0.000 1.732 988 C CB -1.338 26.364 27.740 -0.062 0.000 2.269 988 C HN 0.743 nan 8.230 nan 0.000 0.673 989 Y N -1.295 118.918 120.300 -0.144 0.000 2.609 989 Y HA 0.725 5.327 4.550 0.087 0.000 0.336 989 Y C -0.884 175.073 175.900 0.095 0.000 1.129 989 Y CA -0.917 57.151 58.100 -0.052 0.000 1.040 989 Y CB 0.721 39.332 38.460 0.252 0.000 1.310 989 Y HN -0.113 nan 8.280 nan 0.000 0.460 990 T N 2.514 117.123 114.554 0.092 0.000 2.863 990 T HA 0.617 5.019 4.350 0.086 0.000 0.285 990 T C -1.274 173.507 174.700 0.136 0.000 1.009 990 T CA -0.705 61.409 62.100 0.023 0.000 0.989 990 T CB 1.668 70.504 68.868 -0.055 0.000 1.004 990 T HN 0.589 nan 8.240 nan 0.000 0.455 991 V N 4.158 124.079 119.914 0.012 0.000 2.384 991 V HA 0.516 4.688 4.120 0.086 0.000 0.287 991 V C -0.034 175.947 176.094 -0.189 0.000 1.020 991 V CA -0.870 61.345 62.300 -0.142 0.000 0.850 991 V CB 1.399 33.083 31.823 -0.232 0.000 0.987 991 V HN 0.706 nan 8.190 nan 0.000 0.436 992 R N 3.674 124.025 120.500 -0.249 0.000 2.387 992 R HA 0.581 4.973 4.340 0.086 0.000 0.314 992 R C -0.401 175.581 176.300 -0.530 0.000 0.958 992 R CA -0.766 55.068 56.100 -0.444 0.000 0.846 992 R CB 2.375 32.312 30.300 -0.604 0.000 1.147 992 R HN 0.604 nan 8.270 nan 0.000 0.447 993 R N 3.593 123.785 120.500 -0.513 0.000 2.255 993 R HA 0.339 4.731 4.340 0.086 0.000 0.326 993 R C -1.189 174.844 176.300 -0.446 0.000 0.986 993 R CA -0.245 55.669 56.100 -0.310 0.000 0.847 993 R CB 0.562 30.776 30.300 -0.143 0.000 1.111 993 R HN 0.367 nan 8.270 nan 0.000 0.452 994 F N 0.907 120.904 119.950 0.077 0.000 2.556 994 F HA 0.407 4.985 4.527 0.086 0.000 0.327 994 F C 0.459 176.311 175.800 0.086 0.000 1.059 994 F CA -0.715 57.337 58.000 0.087 0.000 0.953 994 F CB 2.224 41.303 39.000 0.132 0.000 1.227 994 F HN 0.332 nan 8.300 nan 0.000 0.478 995 S N 2.747 118.616 115.700 0.282 0.000 2.472 995 S HA 0.803 5.324 4.470 0.086 0.000 0.303 995 S C -0.824 173.878 174.600 0.169 0.000 1.099 995 S CA -0.586 57.732 58.200 0.197 0.000 1.077 995 S CB 0.405 63.684 63.200 0.132 0.000 1.031 995 S HN 0.571 nan 8.310 nan 0.000 0.487 996 I N 2.084 122.762 120.570 0.180 0.000 2.646 996 I HA 0.765 4.987 4.170 0.086 0.000 0.299 996 I C -0.702 175.538 176.117 0.205 0.000 1.036 996 I CA -1.039 60.342 61.300 0.136 0.000 1.074 996 I CB 1.961 40.057 38.000 0.159 0.000 1.258 996 I HN 0.660 nan 8.210 nan 0.000 0.430 997 R N 3.538 124.069 120.500 0.052 0.000 2.621 997 R HA 0.372 4.764 4.340 0.086 0.000 0.284 997 R C -1.395 174.709 176.300 -0.326 0.000 0.998 997 R CA -0.694 55.381 56.100 -0.043 0.000 0.895 997 R CB 1.565 31.854 30.300 -0.019 0.000 1.195 997 R HN 0.820 nan 8.270 nan 0.000 0.450 998 N N 1.672 119.970 118.700 -0.669 0.000 2.426 998 N HA 0.040 4.832 4.740 0.086 0.000 0.257 998 N C 0.330 175.617 175.510 -0.372 0.000 1.002 998 N CA -0.017 52.557 53.050 -0.792 0.000 0.942 998 N CB 1.831 39.407 38.487 -1.518 0.000 1.112 998 N HN 0.728 nan 8.380 nan 0.000 0.499 999 T N -0.781 113.621 114.554 -0.253 0.000 3.100 999 T HA 0.081 4.482 4.350 0.086 0.000 0.253 999 T C 0.929 175.562 174.700 -0.111 0.000 1.118 999 T CA 0.266 62.281 62.100 -0.142 0.000 1.058 999 T CB 0.152 68.957 68.868 -0.105 0.000 0.953 999 T HN 0.132 nan 8.240 nan 0.000 0.515 1016 R N 0.824 121.459 120.500 0.226 0.000 2.673 1016 R HA 0.544 4.936 4.340 0.086 0.000 0.281 1016 R C -0.967 175.430 176.300 0.163 0.000 0.991 1016 R CA -0.998 55.190 56.100 0.146 0.000 0.896 1016 R CB 2.257 32.608 30.300 0.085 0.000 1.201 1016 R HN 0.183 nan 8.270 nan 0.000 0.457 1017 V N 2.944 122.936 119.914 0.130 0.000 2.530 1017 V HA 0.233 4.405 4.120 0.086 0.000 0.282 1017 V C -0.102 176.102 176.094 0.184 0.000 1.048 1017 V CA -0.280 62.111 62.300 0.151 0.000 0.997 1017 V CB 1.370 33.261 31.823 0.113 0.000 0.987 1017 V HN 0.421 nan 8.190 nan 0.000 0.477 1018 V N 6.626 126.700 119.914 0.267 0.000 2.531 1018 V HA 0.512 4.684 4.120 0.086 0.000 0.301 1018 V C -0.289 176.030 176.094 0.375 0.000 1.034 1018 V CA -0.429 62.060 62.300 0.316 0.000 0.865 1018 V CB 1.909 33.972 31.823 0.401 0.000 0.995 1018 V HN 0.673 nan 8.190 nan 0.000 0.424 1019 I N 4.168 124.916 120.570 0.296 0.000 2.378 1019 I HA 0.470 4.692 4.170 0.086 0.000 0.291 1019 I C -0.102 176.190 176.117 0.293 0.000 0.992 1019 I CA -0.370 61.076 61.300 0.242 0.000 1.154 1019 I CB 1.682 39.799 38.000 0.195 0.000 1.315 1019 I HN 0.595 nan 8.210 nan 0.000 0.448 1020 Q N 5.971 125.912 119.800 0.235 0.000 2.325 1020 Q HA 0.355 4.747 4.340 0.086 0.000 0.262 1020 Q C -1.829 174.234 176.000 0.105 0.000 0.968 1020 Q CA -0.657 55.295 55.803 0.248 0.000 0.877 1020 Q CB 1.284 30.195 28.738 0.288 0.000 1.253 1020 Q HN 0.546 nan 8.270 nan 0.000 0.448 1021 Y N 3.006 123.433 120.300 0.212 0.000 2.385 1021 Y HA 0.201 4.803 4.550 0.086 0.000 0.341 1021 Y C -0.347 175.886 175.900 0.554 0.000 0.965 1021 Y CA -0.473 57.828 58.100 0.335 0.000 1.180 1021 Y CB 0.922 39.411 38.460 0.049 0.000 1.139 1021 Y HN 0.592 nan 8.280 nan 0.000 0.502 1022 H N 4.560 123.936 119.070 0.509 0.000 2.685 1022 H HA 0.199 4.806 4.556 0.086 0.000 0.307 1022 H C -1.448 174.030 175.328 0.249 0.000 1.017 1022 H CA -0.965 55.257 56.048 0.290 0.000 1.237 1022 H CB 0.621 30.427 29.762 0.073 0.000 1.409 1022 H HN 0.722 nan 8.280 nan 0.000 0.488 1023 Y N 4.796 125.119 120.300 0.039 0.000 2.402 1023 Y HA 0.018 4.621 4.550 0.087 0.000 0.333 1023 Y C 1.043 176.888 175.900 -0.091 0.000 1.076 1023 Y CA 0.619 58.521 58.100 -0.330 0.000 1.299 1023 Y CB 1.080 39.041 38.460 -0.833 0.000 1.197 1023 Y HN 0.734 nan 8.280 nan 0.000 0.517 1024 T N 0.348 114.583 114.554 -0.531 0.000 3.044 1024 T HA 0.097 4.499 4.350 0.086 0.000 0.260 1024 T C 0.568 175.125 174.700 -0.239 0.000 1.019 1024 T CA -0.061 61.829 62.100 -0.350 0.000 0.921 1024 T CB 0.245 68.875 68.868 -0.396 0.000 1.053 1024 T HN 0.568 nan 8.240 nan 0.000 0.533 1025 Q N -0.090 119.454 119.800 -0.426 0.000 2.198 1025 Q HA 0.215 4.607 4.340 0.086 0.000 0.209 1025 Q C -0.198 175.892 176.000 0.151 0.000 0.848 1025 Q CA -0.463 55.249 55.803 -0.151 0.000 0.974 1025 Q CB 0.134 28.743 28.738 -0.215 0.000 1.115 1025 Q HN 0.622 nan 8.270 nan 0.000 0.494 1026 W N 5.264 126.674 121.300 0.183 0.000 2.264 1026 W HA 0.098 4.810 4.660 0.087 0.000 0.331 1026 W C -2.193 174.359 176.519 0.054 0.000 1.364 1026 W CA -1.057 56.388 57.345 0.166 0.000 1.253 1026 W CB 0.520 30.058 29.460 0.131 0.000 1.215 1026 W HN 0.002 nan 8.180 nan 0.000 0.561 1027 P HA -0.026 nan 4.420 nan 0.000 0.272 1027 P C 0.442 177.864 177.300 0.203 0.000 1.230 1027 P CA 0.185 63.336 63.100 0.085 0.000 0.788 1027 P CB 1.108 32.774 31.700 -0.057 0.000 0.949 1028 D N 0.100 120.574 120.400 0.122 0.000 2.149 1028 D HA -0.054 4.638 4.640 0.086 0.000 0.198 1028 D C 0.686 177.047 176.300 0.102 0.000 0.990 1028 D CA 1.750 55.816 54.000 0.110 0.000 0.839 1028 D CB -0.012 40.830 40.800 0.069 0.000 0.948 1028 D HN 0.275 nan 8.370 nan 0.000 0.460 1029 M N -0.486 119.159 119.600 0.074 0.000 2.395 1029 M HA 0.471 5.003 4.480 0.086 0.000 0.307 1029 M C 0.874 177.194 176.300 0.033 0.000 1.091 1029 M CA -0.399 54.932 55.300 0.052 0.000 0.919 1029 M CB 1.503 34.116 32.600 0.023 0.000 1.662 1029 M HN 0.186 nan 8.290 nan 0.000 0.440 1030 G N 1.751 110.576 108.800 0.041 0.000 2.593 1030 G HA2 -0.070 3.942 3.960 0.086 0.000 0.237 1030 G HA3 -0.070 3.942 3.960 0.086 0.000 0.237 1030 G C -0.678 174.209 174.900 -0.022 0.000 1.312 1030 G CA -0.311 44.785 45.100 -0.006 0.000 0.896 1030 G HN 1.214 nan 8.290 nan 0.000 0.574 1031 V N -2.767 117.019 119.914 -0.213 0.000 3.096 1031 V HA 0.862 5.034 4.120 0.086 0.000 0.319 1031 V C -2.253 173.396 176.094 -0.742 0.000 1.103 1031 V CA -1.942 59.995 62.300 -0.605 0.000 1.016 1031 V CB 1.574 33.023 31.823 -0.624 0.000 1.090 1031 V HN 0.796 nan 8.190 nan 0.000 0.449 1032 P HA 0.134 nan 4.420 nan 0.000 0.265 1032 P C 0.614 177.734 177.300 -0.300 0.000 1.193 1032 P CA 0.268 62.991 63.100 -0.629 0.000 0.765 1032 P CB 0.548 31.889 31.700 -0.599 0.000 0.823 1033 E N 2.101 122.149 120.200 -0.254 0.000 2.110 1033 E HA -0.173 4.229 4.350 0.086 0.000 0.193 1033 E C -0.389 175.922 176.600 -0.482 0.000 0.988 1033 E CA 1.149 57.316 56.400 -0.387 0.000 0.804 1033 E CB -0.001 29.389 29.700 -0.518 0.000 0.745 1033 E HN 0.442 nan 8.360 nan 0.000 0.458 1034 Y N -1.296 119.027 120.300 0.039 0.000 2.350 1034 Y HA 0.477 5.080 4.550 0.087 0.000 0.338 1034 Y C 0.614 176.585 175.900 0.119 0.000 0.961 1034 Y CA -0.367 57.769 58.100 0.061 0.000 1.100 1034 Y CB 1.889 40.372 38.460 0.040 0.000 1.179 1034 Y HN -0.039 nan 8.280 nan 0.000 0.454 1035 A N 2.516 125.469 122.820 0.222 0.000 2.066 1035 A HA -0.089 4.283 4.320 0.086 0.000 0.218 1035 A C 1.970 179.622 177.584 0.115 0.000 1.157 1035 A CA 0.842 52.942 52.037 0.106 0.000 0.670 1035 A CB -0.355 18.500 19.000 -0.241 0.000 0.804 1035 A HN 0.822 nan 8.150 nan 0.000 0.453 1036 L N 0.753 122.053 121.223 0.129 0.000 2.013 1036 L HA -0.092 4.300 4.340 0.086 0.000 0.212 1036 L C -0.794 176.163 176.870 0.144 0.000 1.073 1036 L CA 2.591 57.490 54.840 0.098 0.000 0.753 1036 L CB -1.322 40.779 42.059 0.070 0.000 0.890 1036 L HN 0.165 nan 8.230 nan 0.000 0.432 1037 P HA -0.131 nan 4.420 nan 0.000 0.216 1037 P C 2.101 179.618 177.300 0.361 0.000 1.150 1037 P CA 1.395 64.671 63.100 0.293 0.000 0.837 1037 P CB -0.039 31.862 31.700 0.335 0.000 0.786 1038 V N -0.616 119.452 119.914 0.256 0.000 2.358 1038 V HA -0.196 3.976 4.120 0.086 0.000 0.246 1038 V C 2.397 178.602 176.094 0.184 0.000 1.047 1038 V CA 1.377 63.760 62.300 0.140 0.000 1.035 1038 V CB -1.205 30.701 31.823 0.139 0.000 0.658 1038 V HN 0.041 nan 8.190 nan 0.000 0.452 1039 L N 0.088 121.378 121.223 0.111 0.000 2.042 1039 L HA -0.176 4.216 4.340 0.086 0.000 0.210 1039 L C 2.486 179.385 176.870 0.049 0.000 1.076 1039 L CA 2.493 57.357 54.840 0.040 0.000 0.749 1039 L CB -0.975 41.084 42.059 -0.001 0.000 0.893 1039 L HN 0.348 nan 8.230 nan 0.000 0.432 1040 T N -0.751 113.863 114.554 0.100 0.000 2.746 1040 T HA -0.225 4.177 4.350 0.086 0.000 0.267 1040 T C 1.633 176.345 174.700 0.021 0.000 1.039 1040 T CA 1.766 63.913 62.100 0.078 0.000 1.142 1040 T CB -0.554 68.397 68.868 0.138 0.000 0.866 1040 T HN 0.398 nan 8.240 nan 0.000 0.444 1041 F N 1.878 121.777 119.950 -0.085 0.000 2.095 1041 F HA -0.136 4.442 4.527 0.085 0.000 0.298 1041 F C 2.214 177.950 175.800 -0.106 0.000 1.104 1041 F CA 0.871 58.742 58.000 -0.214 0.000 1.232 1041 F CB -0.616 38.404 39.000 0.033 0.000 0.987 1041 F HN -0.091 nan 8.300 nan 0.000 0.475 1042 V N 0.920 120.832 119.914 -0.005 0.000 2.295 1042 V HA -0.305 3.867 4.120 0.086 0.000 0.246 1042 V C 2.513 178.461 176.094 -0.244 0.000 1.049 1042 V CA 2.341 64.535 62.300 -0.177 0.000 1.024 1042 V CB -0.704 30.987 31.823 -0.219 0.000 0.648 1042 V HN 0.277 nan 8.190 nan 0.000 0.447 1043 R N -0.369 120.029 120.500 -0.170 0.000 2.081 1043 R HA -0.127 4.265 4.340 0.086 0.000 0.235 1043 R C 2.545 178.733 176.300 -0.186 0.000 1.131 1043 R CA 1.589 57.600 56.100 -0.148 0.000 0.960 1043 R CB -0.322 29.926 30.300 -0.087 0.000 0.856 1043 R HN 0.478 nan 8.270 nan 0.000 0.436 1044 R N 0.019 120.375 120.500 -0.239 0.000 2.073 1044 R HA -0.045 4.347 4.340 0.086 0.000 0.229 1044 R C 2.543 178.526 176.300 -0.528 0.000 1.120 1044 R CA 1.625 57.577 56.100 -0.247 0.000 0.967 1044 R CB -0.161 30.056 30.300 -0.137 0.000 0.862 1044 R HN 0.274 nan 8.270 nan 0.000 0.436 1045 S N -0.088 115.093 115.700 -0.866 0.000 2.402 1045 S HA -0.105 4.416 4.470 0.086 0.000 0.229 1045 S C 2.085 176.363 174.600 -0.536 0.000 1.021 1045 S CA 1.365 58.816 58.200 -1.250 0.000 0.974 1045 S CB -0.097 62.383 63.200 -1.199 0.000 0.800 1045 S HN 0.174 nan 8.310 nan 0.000 0.484 1046 S N 1.809 117.332 115.700 -0.295 0.000 2.387 1046 S HA 0.149 4.671 4.470 0.086 0.000 0.226 1046 S C 2.071 176.599 174.600 -0.120 0.000 1.026 1046 S CA 0.910 59.033 58.200 -0.128 0.000 0.972 1046 S CB -0.786 62.348 63.200 -0.109 0.000 0.814 1046 S HN 0.741 nan 8.310 nan 0.000 0.477 1047 A N 0.860 123.594 122.820 -0.143 0.000 2.067 1047 A HA 0.308 4.680 4.320 0.086 0.000 0.219 1047 A C 2.236 179.785 177.584 -0.059 0.000 1.158 1047 A CA 1.461 53.448 52.037 -0.082 0.000 0.661 1047 A CB -0.918 18.043 19.000 -0.064 0.000 0.801 1047 A HN 0.693 nan 8.150 nan 0.000 0.452 1048 A N -0.531 122.231 122.820 -0.097 0.000 2.119 1048 A HA 0.018 4.390 4.320 0.086 0.000 0.217 1048 A C 1.505 179.091 177.584 0.004 0.000 1.153 1048 A CA 0.278 52.306 52.037 -0.014 0.000 0.692 1048 A CB -0.346 18.671 19.000 0.029 0.000 0.799 1048 A HN 0.467 nan 8.150 nan 0.000 0.458 1049 R N 0.971 121.455 120.500 -0.027 0.000 2.404 1049 R HA 0.175 4.567 4.340 0.086 0.000 0.315 1049 R C -0.529 175.765 176.300 -0.011 0.000 1.032 1049 R CA 0.046 56.136 56.100 -0.016 0.000 0.992 1049 R CB 0.085 30.365 30.300 -0.034 0.000 0.959 1049 R HN 0.199 nan 8.270 nan 0.000 0.428 1050 M N 5.461 125.060 119.600 -0.001 0.000 2.444 1050 M HA 0.374 4.906 4.480 0.086 0.000 0.319 1050 M C -1.956 174.335 176.300 -0.016 0.000 1.183 1050 M CA -2.898 52.401 55.300 -0.002 0.000 1.032 1050 M CB 0.822 33.427 32.600 0.009 0.000 1.569 1050 M HN 0.432 nan 8.290 nan 0.000 0.468 1051 P HA 0.053 nan 4.420 nan 0.000 0.269 1051 P C -0.362 176.921 177.300 -0.028 0.000 1.215 1051 P CA 0.302 63.388 63.100 -0.024 0.000 0.780 1051 P CB 0.261 31.950 31.700 -0.019 0.000 0.898 1052 E N -1.888 118.290 120.200 -0.036 0.000 2.476 1052 E HA -0.156 4.246 4.350 0.086 0.000 0.251 1052 E C -0.001 176.572 176.600 -0.046 0.000 1.130 1052 E CA 1.134 57.509 56.400 -0.041 0.000 0.736 1052 E CB -2.533 27.146 29.700 -0.035 0.000 1.298 1052 E HN 0.714 nan 8.360 nan 0.000 0.400 1053 T N -3.848 110.677 114.554 -0.047 0.000 2.926 1053 T HA 0.720 5.122 4.350 0.086 0.000 0.289 1053 T C 0.817 175.483 174.700 -0.056 0.000 1.054 1053 T CA -0.365 61.705 62.100 -0.051 0.000 1.015 1053 T CB 2.541 71.388 68.868 -0.035 0.000 1.167 1053 T HN 0.144 nan 8.240 nan 0.000 0.526 1054 G N 0.459 109.224 108.800 -0.059 0.000 2.553 1054 G HA2 0.573 4.584 3.960 0.086 0.000 0.278 1054 G HA3 0.573 4.584 3.960 0.086 0.000 0.278 1054 G C -2.608 172.270 174.900 -0.037 0.000 1.349 1054 G CA -1.496 43.574 45.100 -0.049 0.000 1.037 1054 G HN 0.678 nan 8.290 nan 0.000 0.508 1055 P HA 0.169 nan 4.420 nan 0.000 0.269 1055 P C -0.137 177.165 177.300 0.002 0.000 1.209 1055 P CA -0.409 62.688 63.100 -0.004 0.000 0.776 1055 P CB 0.710 32.460 31.700 0.083 0.000 0.876 1056 V N 4.031 123.954 119.914 0.013 0.000 2.508 1056 V HA 0.040 4.211 4.120 0.086 0.000 0.281 1056 V C 0.745 176.911 176.094 0.120 0.000 1.041 1056 V CA -0.159 62.188 62.300 0.078 0.000 1.016 1056 V CB 0.363 32.270 31.823 0.140 0.000 0.984 1056 V HN 0.423 nan 8.190 nan 0.000 0.478 1057 L N 6.921 128.172 121.223 0.047 0.000 2.290 1057 L HA 0.544 4.936 4.340 0.086 0.000 0.284 1057 L C -0.628 176.269 176.870 0.046 0.000 1.078 1057 L CA -0.079 54.768 54.840 0.012 0.000 0.815 1057 L CB 1.113 43.108 42.059 -0.106 0.000 1.162 1057 L HN 0.464 nan 8.230 nan 0.000 0.435 1058 V N 4.490 124.429 119.914 0.042 0.000 2.540 1058 V HA 0.540 4.712 4.120 0.086 0.000 0.302 1058 V C -0.769 175.352 176.094 0.045 0.000 1.035 1058 V CA -0.573 61.702 62.300 -0.043 0.000 0.873 1058 V CB 1.477 33.226 31.823 -0.124 0.000 0.992 1058 V HN 0.986 nan 8.190 nan 0.000 0.428 1059 H N 2.030 121.072 119.070 -0.045 0.000 3.016 1059 H HA 0.833 5.440 4.556 0.085 0.000 0.362 1059 H C -0.186 175.126 175.328 -0.026 0.000 1.233 1059 H CA -0.219 55.812 56.048 -0.028 0.000 1.124 1059 H CB 1.489 31.247 29.762 -0.008 0.000 1.850 1059 H HN 0.739 nan 8.280 nan 0.000 0.549 1060 C N 0.624 119.963 119.300 0.066 0.000 3.890 1060 C HA 0.635 5.146 4.460 0.086 0.000 0.125 1060 C C 1.896 177.005 174.990 0.198 0.000 2.769 1060 C CA 0.652 59.677 59.018 0.012 0.000 1.792 1060 C CB 0.595 28.262 27.740 -0.123 0.000 3.410 1060 C HN 0.955 nan 8.230 nan 0.000 0.429 1061 S N 1.972 117.746 115.700 0.124 0.000 2.310 1061 S HA 0.256 4.777 4.470 0.086 0.000 0.205 1061 S C 1.928 176.693 174.600 0.274 0.000 1.020 1061 S CA 1.157 59.478 58.200 0.202 0.000 0.939 1061 S CB -1.244 62.078 63.200 0.203 0.000 0.919 1061 S HN 1.379 nan 8.310 nan 0.000 0.501 1062 A N 0.860 123.817 122.820 0.228 0.000 2.123 1062 A HA 0.515 4.886 4.320 0.086 0.000 0.214 1062 A C 1.827 179.474 177.584 0.105 0.000 1.152 1062 A CA 0.821 52.983 52.037 0.209 0.000 0.728 1062 A CB -1.309 17.643 19.000 -0.079 0.000 0.814 1062 A HN 1.748 nan 8.150 nan 0.000 0.464 1063 G N -1.255 107.584 108.800 0.065 0.000 2.176 1063 G HA2 -0.211 3.801 3.960 0.086 0.000 0.252 1063 G HA3 -0.211 3.801 3.960 0.086 0.000 0.252 1063 G C 0.852 175.754 174.900 0.002 0.000 1.024 1063 G CA 1.000 46.121 45.100 0.035 0.000 0.755 1063 G HN 1.645 nan 8.290 nan 0.000 0.507 1064 V N -4.130 115.783 119.914 -0.003 0.000 3.029 1064 V HA 0.657 4.829 4.120 0.086 0.000 0.230 1064 V C 2.224 178.327 176.094 0.014 0.000 1.254 1064 V CA 1.554 63.864 62.300 0.016 0.000 1.276 1064 V CB -0.533 31.333 31.823 0.072 0.000 1.080 1064 V HN 0.838 nan 8.190 nan 0.000 0.495 1065 G N 0.714 109.495 108.800 -0.030 0.000 2.572 1065 G HA2 -0.036 3.976 3.960 0.086 0.000 0.214 1065 G HA3 -0.036 3.976 3.960 0.086 0.000 0.214 1065 G C 1.617 176.463 174.900 -0.091 0.000 1.246 1065 G CA 0.722 45.801 45.100 -0.036 0.000 0.835 1065 G HN 0.447 nan 8.290 nan 0.000 0.551 1066 R N -0.112 120.226 120.500 -0.269 0.000 2.096 1066 R HA -0.025 4.367 4.340 0.086 0.000 0.235 1066 R C 2.813 179.006 176.300 -0.179 0.000 1.127 1066 R CA 1.657 57.487 56.100 -0.450 0.000 0.968 1066 R CB -0.719 29.047 30.300 -0.890 0.000 0.861 1066 R HN 0.284 nan 8.270 nan 0.000 0.440 1067 T N -0.005 114.478 114.554 -0.119 0.000 2.684 1067 T HA -0.141 4.261 4.350 0.086 0.000 0.267 1067 T C 1.924 176.639 174.700 0.024 0.000 1.036 1067 T CA 1.635 63.709 62.100 -0.045 0.000 1.148 1067 T CB -0.538 68.304 68.868 -0.043 0.000 0.863 1067 T HN 0.572 nan 8.240 nan 0.000 0.436 1068 G N 0.756 109.574 108.800 0.031 0.000 2.422 1068 G HA2 -0.196 3.816 3.960 0.086 0.000 0.218 1068 G HA3 -0.196 3.816 3.960 0.086 0.000 0.218 1068 G C 1.721 176.698 174.900 0.129 0.000 1.146 1068 G CA 1.392 46.536 45.100 0.072 0.000 0.769 1068 G HN 0.449 nan 8.290 nan 0.000 0.547 1069 T N -0.161 114.480 114.554 0.145 0.000 2.746 1069 T HA -0.180 4.222 4.350 0.086 0.000 0.267 1069 T C 1.926 176.749 174.700 0.205 0.000 1.039 1069 T CA 1.347 63.575 62.100 0.212 0.000 1.142 1069 T CB -0.350 68.683 68.868 0.275 0.000 0.866 1069 T HN 0.397 nan 8.240 nan 0.000 0.444 1070 Y N 1.536 121.878 120.300 0.070 0.000 2.097 1070 Y HA -0.139 4.462 4.550 0.084 0.000 0.282 1070 Y C 2.094 177.978 175.900 -0.026 0.000 1.152 1070 Y CA 1.199 59.330 58.100 0.051 0.000 1.136 1070 Y CB -0.418 38.064 38.460 0.036 0.000 0.975 1070 Y HN 0.142 nan 8.280 nan 0.000 0.498 1071 I N -0.903 119.708 120.570 0.068 0.000 2.208 1071 I HA -0.324 3.898 4.170 0.086 0.000 0.245 1071 I C 2.175 178.317 176.117 0.042 0.000 1.097 1071 I CA 1.347 62.548 61.300 -0.164 0.000 1.363 1071 I CB -0.483 37.357 38.000 -0.266 0.000 1.051 1071 I HN 0.150 nan 8.210 nan 0.000 0.413 1072 V N 1.050 121.057 119.914 0.154 0.000 2.307 1072 V HA -0.258 3.914 4.120 0.086 0.000 0.245 1072 V C 2.298 178.383 176.094 -0.016 0.000 1.045 1072 V CA 1.748 64.175 62.300 0.212 0.000 1.024 1072 V CB -0.414 31.569 31.823 0.266 0.000 0.651 1072 V HN 0.310 nan 8.190 nan 0.000 0.449 1073 I N 0.570 121.103 120.570 -0.063 0.000 2.163 1073 I HA -0.283 3.939 4.170 0.086 0.000 0.243 1073 I C 2.440 178.427 176.117 -0.216 0.000 1.085 1073 I CA 2.188 63.401 61.300 -0.145 0.000 1.347 1073 I CB -0.508 37.415 38.000 -0.128 0.000 1.044 1073 I HN 0.382 nan 8.210 nan 0.000 0.408 1074 D N 0.641 120.861 120.400 -0.300 0.000 2.104 1074 D HA -0.166 4.526 4.640 0.086 0.000 0.194 1074 D C 2.235 178.444 176.300 -0.151 0.000 0.994 1074 D CA 1.786 55.621 54.000 -0.275 0.000 0.830 1074 D CB 0.030 40.624 40.800 -0.343 0.000 0.959 1074 D HN 0.144 nan 8.370 nan 0.000 0.452 1075 S N -0.671 114.961 115.700 -0.114 0.000 2.368 1075 S HA -0.089 4.433 4.470 0.086 0.000 0.224 1075 S C 1.916 176.298 174.600 -0.363 0.000 1.029 1075 S CA 0.864 58.952 58.200 -0.186 0.000 0.988 1075 S CB -0.128 62.845 63.200 -0.380 0.000 0.838 1075 S HN 0.315 nan 8.310 nan 0.000 0.462 1076 M N 0.964 120.346 119.600 -0.363 0.000 2.200 1076 M HA 0.104 4.636 4.480 0.086 0.000 0.265 1076 M C 2.003 178.094 176.300 -0.348 0.000 1.066 1076 M CA 1.045 56.116 55.300 -0.381 0.000 1.127 1076 M CB -1.442 30.970 32.600 -0.315 0.000 1.379 1076 M HN 0.280 nan 8.290 nan 0.000 0.420 1077 L N -0.116 120.945 121.223 -0.269 0.000 2.046 1077 L HA -0.247 4.144 4.340 0.086 0.000 0.208 1077 L C 2.617 179.325 176.870 -0.270 0.000 1.077 1077 L CA 1.306 56.007 54.840 -0.231 0.000 0.747 1077 L CB -0.676 41.275 42.059 -0.180 0.000 0.896 1077 L HN 0.397 nan 8.230 nan 0.000 0.432 1078 Q N -0.598 119.028 119.800 -0.291 0.000 2.167 1078 Q HA -0.263 4.129 4.340 0.086 0.000 0.202 1078 Q C 2.164 177.734 176.000 -0.717 0.000 0.970 1078 Q CA 1.321 56.939 55.803 -0.309 0.000 0.855 1078 Q CB -0.106 28.572 28.738 -0.099 0.000 0.911 1078 Q HN 0.555 nan 8.270 nan 0.000 0.438 1079 Q N 0.860 120.037 119.800 -1.037 0.000 2.079 1079 Q HA -0.148 4.244 4.340 0.086 0.000 0.200 1079 Q C 2.028 177.650 176.000 -0.630 0.000 0.974 1079 Q CA 0.983 55.983 55.803 -1.337 0.000 0.840 1079 Q CB 0.018 28.208 28.738 -0.914 0.000 0.898 1079 Q HN 0.369 nan 8.270 nan 0.000 0.430 1080 I N 0.473 120.781 120.570 -0.436 0.000 2.179 1080 I HA -0.290 3.932 4.170 0.086 0.000 0.242 1080 I C 2.235 178.231 176.117 -0.202 0.000 1.088 1080 I CA 1.184 62.319 61.300 -0.275 0.000 1.357 1080 I CB -0.129 37.736 38.000 -0.225 0.000 1.051 1080 I HN 0.095 nan 8.210 nan 0.000 0.409 1081 K N 0.417 120.693 120.400 -0.208 0.000 2.063 1081 K HA -0.230 4.142 4.320 0.086 0.000 0.208 1081 K C 1.750 178.293 176.600 -0.095 0.000 1.048 1081 K CA 1.806 58.016 56.287 -0.128 0.000 0.928 1081 K CB -0.207 32.224 32.500 -0.115 0.000 0.713 1081 K HN 0.256 nan 8.250 nan 0.000 0.442 1082 D N -0.247 120.075 120.400 -0.131 0.000 2.202 1082 D HA -0.006 4.686 4.640 0.086 0.000 0.214 1082 D C 0.507 176.806 176.300 -0.002 0.000 0.967 1082 D CA 1.089 55.079 54.000 -0.017 0.000 0.871 1082 D CB 0.326 41.209 40.800 0.139 0.000 1.020 1082 D HN 0.017 nan 8.370 nan 0.000 0.474 1083 K N -0.707 119.661 120.400 -0.054 0.000 2.952 1083 K HA 0.332 4.703 4.320 0.086 0.000 0.323 1083 K C 0.082 176.656 176.600 -0.043 0.000 1.003 1083 K CA -0.272 56.001 56.287 -0.025 0.000 1.156 1083 K CB 0.105 32.579 32.500 -0.042 0.000 1.339 1083 K HN -0.184 nan 8.250 nan 0.000 0.516 1084 S N 0.741 116.422 115.700 -0.032 0.000 2.694 1084 S HA 0.121 4.643 4.470 0.086 0.000 0.232 1084 S C -1.104 173.454 174.600 -0.071 0.000 1.017 1084 S CA -0.452 57.722 58.200 -0.044 0.000 1.139 1084 S CB -0.038 63.177 63.200 0.024 0.000 1.247 1084 S HN 0.616 nan 8.310 nan 0.000 0.452 1085 T N -1.583 112.897 114.554 -0.125 0.000 2.907 1085 T HA 0.864 5.265 4.350 0.086 0.000 0.290 1085 T C -0.817 173.724 174.700 -0.266 0.000 1.066 1085 T CA -0.890 61.123 62.100 -0.145 0.000 1.012 1085 T CB 1.839 70.658 68.868 -0.081 0.000 1.184 1085 T HN 0.233 nan 8.240 nan 0.000 0.522 1086 V N 0.769 120.496 119.914 -0.311 0.000 3.048 1086 V HA 0.759 4.931 4.120 0.086 0.000 0.303 1086 V C -2.000 173.940 176.094 -0.256 0.000 1.214 1086 V CA -0.779 61.267 62.300 -0.424 0.000 0.984 1086 V CB 2.318 33.595 31.823 -0.909 0.000 1.054 1086 V HN 1.143 nan 8.190 nan 0.000 0.430 1087 N N 4.299 122.916 118.700 -0.138 0.000 2.725 1087 N HA 0.300 5.092 4.740 0.086 0.000 0.248 1087 N C 0.316 175.895 175.510 0.115 0.000 1.402 1087 N CA 0.081 53.136 53.050 0.008 0.000 0.766 1087 N CB 1.366 39.881 38.487 0.047 0.000 1.223 1087 N HN 0.399 nan 8.380 nan 0.000 0.515 1088 V N 1.518 121.516 119.914 0.140 0.000 2.295 1088 V HA -0.199 3.973 4.120 0.086 0.000 0.246 1088 V C 2.211 178.542 176.094 0.394 0.000 1.049 1088 V CA 1.340 63.783 62.300 0.238 0.000 1.024 1088 V CB -0.499 31.448 31.823 0.206 0.000 0.648 1088 V HN 0.503 nan 8.190 nan 0.000 0.447 1089 L N 1.394 122.866 121.223 0.415 0.000 2.046 1089 L HA 0.001 4.393 4.340 0.086 0.000 0.208 1089 L C 2.318 179.351 176.870 0.272 0.000 1.077 1089 L CA 2.428 57.508 54.840 0.401 0.000 0.747 1089 L CB -1.308 40.963 42.059 0.353 0.000 0.896 1089 L HN 0.270 nan 8.230 nan 0.000 0.432 1090 G N -1.532 107.407 108.800 0.232 0.000 2.408 1090 G HA2 -0.317 3.695 3.960 0.086 0.000 0.217 1090 G HA3 -0.317 3.695 3.960 0.086 0.000 0.217 1090 G C 1.550 176.592 174.900 0.237 0.000 1.150 1090 G CA 0.711 45.923 45.100 0.186 0.000 0.776 1090 G HN 0.441 nan 8.290 nan 0.000 0.542 1091 F N 0.956 120.996 119.950 0.149 0.000 2.102 1091 F HA -0.009 4.574 4.527 0.093 0.000 0.298 1091 F C 2.263 178.193 175.800 0.217 0.000 1.105 1091 F CA 1.176 59.285 58.000 0.181 0.000 1.239 1091 F CB -0.290 38.796 39.000 0.143 0.000 0.991 1091 F HN 0.112 nan 8.300 nan 0.000 0.474 1092 L N 1.077 122.426 121.223 0.210 0.000 2.017 1092 L HA -0.198 4.194 4.340 0.086 0.000 0.208 1092 L C 2.226 179.112 176.870 0.027 0.000 1.073 1092 L CA 1.941 56.852 54.840 0.117 0.000 0.745 1092 L CB -1.065 41.178 42.059 0.307 0.000 0.894 1092 L HN 0.089 nan 8.230 nan 0.000 0.432 1093 K N -1.539 118.903 120.400 0.070 0.000 2.103 1093 K HA -0.263 4.109 4.320 0.086 0.000 0.207 1093 K C 2.165 178.776 176.600 0.019 0.000 1.048 1093 K CA 1.613 57.920 56.287 0.034 0.000 0.930 1093 K CB -0.399 32.131 32.500 0.051 0.000 0.716 1093 K HN 0.502 nan 8.250 nan 0.000 0.444 1094 H N 1.596 120.620 119.070 -0.077 0.000 2.299 1094 H HA -0.061 4.548 4.556 0.089 0.000 0.302 1094 H C 1.844 177.096 175.328 -0.127 0.000 1.078 1094 H CA 1.960 57.952 56.048 -0.093 0.000 1.323 1094 H CB -0.194 29.509 29.762 -0.098 0.000 1.381 1094 H HN 0.260 nan 8.280 nan 0.000 0.498 1095 I N -1.505 118.818 120.570 -0.411 0.000 2.454 1095 I HA -0.137 4.085 4.170 0.086 0.000 0.254 1095 I C 1.948 177.958 176.117 -0.178 0.000 1.156 1095 I CA 1.242 62.312 61.300 -0.384 0.000 1.433 1095 I CB -0.359 37.407 38.000 -0.390 0.000 1.082 1095 I HN 0.091 nan 8.210 nan 0.000 0.432 1096 R N 1.297 121.733 120.500 -0.107 0.000 2.241 1096 R HA -0.086 4.306 4.340 0.086 0.000 0.224 1096 R C 2.225 178.559 176.300 0.057 0.000 1.101 1096 R CA 1.762 57.852 56.100 -0.016 0.000 0.995 1096 R CB -0.499 29.795 30.300 -0.010 0.000 0.870 1096 R HN 0.683 nan 8.270 nan 0.000 0.463 1097 T N -2.922 111.621 114.554 -0.017 0.000 3.113 1097 T HA 0.005 4.406 4.350 0.086 0.000 0.256 1097 T C 1.556 176.383 174.700 0.211 0.000 1.131 1097 T CA 0.460 62.566 62.100 0.010 0.000 1.074 1097 T CB 0.268 69.084 68.868 -0.086 0.000 0.944 1097 T HN 0.245 nan 8.240 nan 0.000 0.516 1098 Q N 0.006 119.893 119.800 0.146 0.000 2.394 1098 Q HA 0.340 4.732 4.340 0.086 0.000 0.218 1098 Q C 0.963 177.033 176.000 0.116 0.000 0.907 1098 Q CA 0.137 56.016 55.803 0.127 0.000 0.919 1098 Q CB 0.728 29.448 28.738 -0.031 0.000 1.051 1098 Q HN 0.370 nan 8.270 nan 0.000 0.538 1099 R N 1.674 122.184 120.500 0.018 0.000 2.584 1099 R HA 0.186 4.577 4.340 0.086 0.000 0.276 1099 R C -1.394 174.682 176.300 -0.373 0.000 1.046 1099 R CA -0.436 55.508 56.100 -0.261 0.000 0.906 1099 R CB 1.098 31.293 30.300 -0.176 0.000 1.215 1099 R HN 0.224 nan 8.270 nan 0.000 0.449 1100 N N 3.555 121.744 118.700 -0.852 0.000 2.412 1100 N HA -0.064 4.728 4.740 0.086 0.000 0.258 1100 N C -0.769 174.472 175.510 -0.448 0.000 1.236 1100 N CA -0.076 52.480 53.050 -0.823 0.000 0.882 1100 N CB 0.270 38.050 38.487 -1.179 0.000 1.066 1100 N HN 0.727 nan 8.380 nan 0.000 0.465 1101 Y N -1.901 118.384 120.300 -0.025 0.000 4.729 1101 Y HA -0.220 4.330 4.550 0.000 0.000 0.239 1101 Y C 0.174 176.086 175.900 0.020 0.000 1.043 1101 Y CA -0.200 57.899 58.100 -0.002 0.000 2.045 1101 Y CB -2.279 36.171 38.460 -0.017 0.000 1.599 1101 Y HN 0.563 nan 8.280 nan 0.000 0.655 1102 L N 0.879 122.159 121.223 0.094 0.000 2.601 1102 L HA 0.143 4.535 4.340 0.086 0.000 0.277 1102 L C 0.909 177.879 176.870 0.167 0.000 1.219 1102 L CA 0.467 55.360 54.840 0.089 0.000 0.915 1102 L CB 0.182 42.259 42.059 0.031 0.000 1.160 1102 L HN 0.095 nan 8.230 nan 0.000 0.494 1103 V N 3.120 123.143 119.914 0.180 0.000 4.660 1103 V HA -0.256 3.916 4.120 0.086 0.000 0.398 1103 V C 0.980 177.278 176.094 0.340 0.000 0.675 1103 V CA 1.064 63.519 62.300 0.259 0.000 1.614 1103 V CB -1.148 30.892 31.823 0.361 0.000 1.958 1103 V HN 1.062 nan 8.190 nan 0.000 0.477 1104 Q N 1.870 121.803 119.800 0.223 0.000 2.269 1104 Q HA 0.028 4.420 4.340 0.086 0.000 0.201 1104 Q C 1.037 177.202 176.000 0.275 0.000 0.946 1104 Q CA 1.426 57.365 55.803 0.226 0.000 0.877 1104 Q CB 0.531 29.311 28.738 0.070 0.000 0.963 1104 Q HN 1.072 nan 8.270 nan 0.000 0.472 1105 T N -3.683 110.896 114.554 0.041 0.000 2.907 1105 T HA 0.219 4.621 4.350 0.086 0.000 0.292 1105 T C 0.422 174.609 174.700 -0.855 0.000 1.043 1105 T CA -0.758 61.207 62.100 -0.225 0.000 1.003 1105 T CB 1.706 70.508 68.868 -0.111 0.000 1.084 1105 T HN 0.208 nan 8.240 nan 0.000 0.483 1106 E N 0.731 120.308 120.200 -1.037 0.000 2.118 1106 E HA -0.248 4.154 4.350 0.086 0.000 0.195 1106 E C 1.663 178.012 176.600 -0.419 0.000 0.992 1106 E CA 1.567 57.393 56.400 -0.956 0.000 0.804 1106 E CB -0.009 29.445 29.700 -0.409 0.000 0.741 1106 E HN 0.870 nan 8.360 nan 0.000 0.458 1107 E N 0.080 120.120 120.200 -0.267 0.000 2.118 1107 E HA -0.262 4.140 4.350 0.086 0.000 0.195 1107 E C 2.141 178.701 176.600 -0.065 0.000 0.992 1107 E CA 1.401 57.711 56.400 -0.149 0.000 0.804 1107 E CB 0.059 29.703 29.700 -0.093 0.000 0.741 1107 E HN 0.373 nan 8.360 nan 0.000 0.458 1108 Q N -0.838 118.938 119.800 -0.039 0.000 2.079 1108 Q HA -0.197 4.195 4.340 0.086 0.000 0.200 1108 Q C 1.917 178.014 176.000 0.162 0.000 0.974 1108 Q CA 1.508 57.380 55.803 0.115 0.000 0.840 1108 Q CB -0.245 28.564 28.738 0.118 0.000 0.898 1108 Q HN 0.384 nan 8.270 nan 0.000 0.430 1109 Y N 1.073 121.308 120.300 -0.107 0.000 2.165 1109 Y HA -0.231 4.377 4.550 0.096 0.000 0.286 1109 Y C 1.788 177.715 175.900 0.045 0.000 1.155 1109 Y CA 1.402 59.518 58.100 0.026 0.000 1.164 1109 Y CB -0.086 38.345 38.460 -0.048 0.000 0.978 1109 Y HN 0.040 nan 8.280 nan 0.000 0.513 1110 I N -1.333 119.083 120.570 -0.257 0.000 2.252 1110 I HA -0.292 3.930 4.170 0.086 0.000 0.245 1110 I C 2.189 178.169 176.117 -0.228 0.000 1.102 1110 I CA 1.374 62.254 61.300 -0.701 0.000 1.385 1110 I CB -0.557 36.921 38.000 -0.870 0.000 1.064 1110 I HN 0.203 nan 8.210 nan 0.000 0.414 1111 F N 1.838 121.684 119.950 -0.173 0.000 2.161 1111 F HA -0.237 4.341 4.527 0.085 0.000 0.300 1111 F C 2.256 178.035 175.800 -0.035 0.000 1.089 1111 F CA 1.584 59.536 58.000 -0.080 0.000 1.282 1111 F CB -0.262 38.706 39.000 -0.053 0.000 1.010 1111 F HN -0.079 nan 8.300 nan 0.000 0.485 1112 I N -0.403 120.161 120.570 -0.009 0.000 2.163 1112 I HA -0.384 3.838 4.170 0.086 0.000 0.243 1112 I C 2.259 178.228 176.117 -0.247 0.000 1.085 1112 I CA 1.859 63.076 61.300 -0.138 0.000 1.347 1112 I CB -0.682 37.257 38.000 -0.101 0.000 1.044 1112 I HN 0.169 nan 8.210 nan 0.000 0.408 1113 H N 0.257 119.236 119.070 -0.152 0.000 2.389 1113 H HA -0.134 4.472 4.556 0.085 0.000 0.299 1113 H C 1.887 177.173 175.328 -0.071 0.000 1.081 1113 H CA 1.426 57.444 56.048 -0.050 0.000 1.345 1113 H CB -0.243 29.546 29.762 0.045 0.000 1.393 1113 H HN 0.268 nan 8.280 nan 0.000 0.520 1114 D N 0.362 120.748 120.400 -0.023 0.000 2.104 1114 D HA -0.145 4.547 4.640 0.086 0.000 0.194 1114 D C 2.284 178.454 176.300 -0.217 0.000 0.994 1114 D CA 1.354 55.299 54.000 -0.092 0.000 0.830 1114 D CB -0.496 40.220 40.800 -0.140 0.000 0.959 1114 D HN 0.429 nan 8.370 nan 0.000 0.452 1115 A N 0.611 123.179 122.820 -0.420 0.000 1.877 1115 A HA -0.116 4.255 4.320 0.086 0.000 0.216 1115 A C 2.418 179.895 177.584 -0.178 0.000 1.186 1115 A CA 0.974 52.788 52.037 -0.372 0.000 0.620 1115 A CB -0.807 17.891 19.000 -0.504 0.000 0.822 1115 A HN 0.205 nan 8.150 nan 0.000 0.443 1116 L N -1.109 120.037 121.223 -0.128 0.000 2.093 1116 L HA -0.151 4.241 4.340 0.086 0.000 0.208 1116 L C 2.540 179.418 176.870 0.013 0.000 1.085 1116 L CA 0.998 55.823 54.840 -0.026 0.000 0.755 1116 L CB -0.535 41.571 42.059 0.078 0.000 0.904 1116 L HN 0.446 nan 8.230 nan 0.000 0.435 1117 L N 0.441 121.659 121.223 -0.008 0.000 2.012 1117 L HA -0.242 4.149 4.340 0.086 0.000 0.210 1117 L C 2.477 179.327 176.870 -0.033 0.000 1.073 1117 L CA 1.952 56.777 54.840 -0.025 0.000 0.748 1117 L CB -0.522 41.517 42.059 -0.034 0.000 0.891 1117 L HN 0.278 nan 8.230 nan 0.000 0.431 1118 E N -0.639 119.532 120.200 -0.048 0.000 2.085 1118 E HA -0.231 4.171 4.350 0.086 0.000 0.194 1118 E C 2.104 178.685 176.600 -0.032 0.000 0.994 1118 E CA 1.358 57.734 56.400 -0.040 0.000 0.801 1118 E CB -0.241 29.432 29.700 -0.045 0.000 0.743 1118 E HN 0.591 nan 8.360 nan 0.000 0.453 1119 A N 0.714 123.510 122.820 -0.040 0.000 1.883 1119 A HA -0.181 4.191 4.320 0.086 0.000 0.217 1119 A C 2.223 179.793 177.584 -0.025 0.000 1.186 1119 A CA 1.603 53.618 52.037 -0.036 0.000 0.624 1119 A CB -0.668 18.302 19.000 -0.051 0.000 0.822 1119 A HN 0.375 nan 8.150 nan 0.000 0.444 1120 I N -0.473 120.088 120.570 -0.016 0.000 2.252 1120 I HA -0.225 3.997 4.170 0.086 0.000 0.245 1120 I C 2.252 178.359 176.117 -0.018 0.000 1.102 1120 I CA 1.063 62.356 61.300 -0.012 0.000 1.385 1120 I CB -0.231 37.775 38.000 0.009 0.000 1.064 1120 I HN 0.275 nan 8.210 nan 0.000 0.414 1121 L N 0.216 121.427 121.223 -0.020 0.000 2.217 1121 L HA 0.038 4.430 4.340 0.086 0.000 0.211 1121 L C 1.671 178.536 176.870 -0.009 0.000 1.107 1121 L CA 0.196 55.026 54.840 -0.017 0.000 0.783 1121 L CB -0.976 41.070 42.059 -0.022 0.000 0.919 1121 L HN 0.242 nan 8.230 nan 0.000 0.442 1122 G N 0.000 108.794 108.800 -0.010 0.000 5.446 1122 G HA2 0.000 4.012 3.960 0.086 0.000 0.244 1122 G HA3 0.000 4.012 3.960 0.086 0.000 0.244 1122 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 1122 G HN 0.000 nan 8.290 nan 0.000 0.925