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 3eyg_1_A DATA FIRST_RESID 865 DATA SEQUENCE VDPTHFEKRF LKRIRDLGEG HFGKVELCRY DPEGDNTGEQ VAVKSLKPXX DATA SEQUENCE XXXHIADLKK EIEILRNLYH ENIVKYKGIC TEXXXNGIKL IMEFLPSGSL DATA SEQUENCE KEYLPKNKNK INLKQQLKYA VQICKGMDYL GSRQYVHRDL AARNVLVESE DATA SEQUENCE HQVKIGDFGL TKAIETDKEX XTVKDDRDSP VFWYAPECLM QSKFYIASDV DATA SEQUENCE WSFGVTLHEL LTYCDSDSSP MALFLKMIGP THGQMTVTRL VNTLKEGKRL DATA SEQUENCE PCPPNCPDEV YQLMRKCWEF QPSNRTSFQN LIEGFEALLK 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 865 V HA 0.000 nan 4.120 nan 0.000 0.244 865 V C 0.000 176.102 176.094 0.013 0.000 1.182 865 V CA 0.000 62.332 62.300 0.053 0.000 1.235 865 V CB 0.000 31.849 31.823 0.044 0.000 1.184 866 D N 3.902 124.302 120.400 -0.000 0.000 2.380 866 D HA 0.426 5.080 4.640 0.024 0.000 0.230 866 D C -0.995 175.261 176.300 -0.072 0.000 1.154 866 D CA -1.556 52.391 54.000 -0.087 0.000 0.859 866 D CB 2.133 42.803 40.800 -0.218 0.000 1.045 866 D HN 0.343 nan 8.370 nan 0.000 0.495 867 P HA -0.092 nan 4.420 nan 0.000 0.228 867 P C 0.999 178.245 177.300 -0.090 0.000 1.151 867 P CA 0.799 63.870 63.100 -0.049 0.000 0.770 867 P CB -0.033 31.644 31.700 -0.039 0.000 0.786 868 T N -5.319 109.156 114.554 -0.131 0.000 3.100 868 T HA 0.044 4.408 4.350 0.024 0.000 0.253 868 T C 0.703 175.411 174.700 0.013 0.000 1.118 868 T CA 0.156 62.197 62.100 -0.098 0.000 1.058 868 T CB -0.713 68.095 68.868 -0.100 0.000 0.953 868 T HN 0.250 nan 8.240 nan 0.000 0.515 869 H N -1.022 118.010 119.070 -0.063 0.000 2.754 869 H HA 0.538 5.106 4.556 0.021 0.000 0.352 869 H C -1.155 174.081 175.328 -0.154 0.000 1.213 869 H CA -1.557 54.476 56.048 -0.024 0.000 1.244 869 H CB 1.161 30.953 29.762 0.050 0.000 1.843 869 H HN 0.063 nan 8.280 nan 0.000 0.587 870 F N 1.320 121.269 119.950 -0.001 0.000 2.411 870 F HA 0.140 4.679 4.527 0.019 0.000 0.350 870 F C 0.450 176.286 175.800 0.059 0.000 1.114 870 F CA -0.591 57.285 58.000 -0.207 0.000 1.135 870 F CB 0.814 39.521 39.000 -0.489 0.000 1.120 870 F HN 0.348 nan 8.300 nan 0.000 0.495 871 E N 3.547 124.007 120.200 0.434 0.000 2.299 871 E HA 0.000 4.364 4.350 0.024 0.000 0.272 871 E C 0.987 177.764 176.600 0.295 0.000 1.043 871 E CA -0.218 56.383 56.400 0.336 0.000 0.895 871 E CB 1.030 30.919 29.700 0.314 0.000 1.011 871 E HN 0.613 nan 8.360 nan 0.000 0.432 872 K N 4.419 124.895 120.400 0.127 0.000 2.074 872 K HA -0.250 4.084 4.320 0.024 0.000 0.209 872 K C 1.954 178.569 176.600 0.024 0.000 1.048 872 K CA 1.838 58.170 56.287 0.076 0.000 0.926 872 K CB 0.035 32.549 32.500 0.023 0.000 0.713 872 K HN 0.465 nan 8.250 nan 0.000 0.444 873 R N -0.865 119.554 120.500 -0.135 0.000 2.237 873 R HA -0.087 4.267 4.340 0.024 0.000 0.219 873 R C 0.810 176.953 176.300 -0.261 0.000 1.080 873 R CA 1.137 57.068 56.100 -0.282 0.000 0.995 873 R CB -0.161 29.834 30.300 -0.509 0.000 0.875 873 R HN 0.151 nan 8.270 nan 0.000 0.462 874 F N 0.781 120.799 119.950 0.113 0.000 2.678 874 F HA 0.346 4.886 4.527 0.022 0.000 0.305 874 F C 0.372 176.258 175.800 0.143 0.000 1.090 874 F CA -0.953 57.059 58.000 0.019 0.000 1.272 874 F CB 0.366 39.229 39.000 -0.229 0.000 1.060 874 F HN -0.143 nan 8.300 nan 0.000 0.576 875 L N 2.533 123.997 121.223 0.402 0.000 2.404 875 L HA 0.172 4.526 4.340 0.024 0.000 0.277 875 L C 0.081 177.047 176.870 0.160 0.000 1.184 875 L CA -0.347 54.688 54.840 0.325 0.000 1.013 875 L CB -0.265 41.919 42.059 0.209 0.000 1.318 875 L HN -0.209 nan 8.230 nan 0.000 0.435 876 K N 3.935 124.418 120.400 0.139 0.000 2.349 876 K HA 0.158 4.492 4.320 0.024 0.000 0.289 876 K C 0.161 176.780 176.600 0.032 0.000 1.064 876 K CA -0.087 56.245 56.287 0.075 0.000 0.947 876 K CB 0.645 33.183 32.500 0.063 0.000 1.007 876 K HN 0.421 nan 8.250 nan 0.000 0.478 877 R N 3.664 124.174 120.500 0.017 0.000 2.491 877 R HA 0.126 4.481 4.340 0.024 0.000 0.283 877 R C 0.618 176.905 176.300 -0.022 0.000 1.072 877 R CA 0.123 56.218 56.100 -0.009 0.000 1.048 877 R CB 0.374 30.670 30.300 -0.007 0.000 0.983 877 R HN 0.615 nan 8.270 nan 0.000 0.450 878 I N 3.143 123.683 120.570 -0.049 0.000 3.393 878 I HA 0.158 4.343 4.170 0.024 0.000 0.250 878 I C 0.477 176.565 176.117 -0.048 0.000 1.122 878 I CA -0.016 61.251 61.300 -0.055 0.000 1.484 878 I CB 0.254 38.199 38.000 -0.091 0.000 1.468 878 I HN 0.634 nan 8.210 nan 0.000 0.461 879 R N 0.076 120.538 120.500 -0.063 0.000 2.728 879 R HA 0.334 4.689 4.340 0.024 0.000 0.274 879 R C -1.871 174.403 176.300 -0.043 0.000 1.030 879 R CA -0.858 55.217 56.100 -0.041 0.000 0.876 879 R CB 1.016 31.299 30.300 -0.028 0.000 1.259 879 R HN -0.227 nan 8.270 nan 0.000 0.468 880 D N 0.902 121.288 120.400 -0.024 0.000 2.341 880 D HA 0.225 4.879 4.640 0.024 0.000 0.245 880 D C 0.699 176.995 176.300 -0.006 0.000 1.106 880 D CA -0.145 53.844 54.000 -0.019 0.000 0.905 880 D CB 1.703 42.496 40.800 -0.012 0.000 1.202 880 D HN 0.459 nan 8.370 nan 0.000 0.426 881 L N 0.433 121.655 121.223 -0.001 0.000 2.577 881 L HA 0.326 4.680 4.340 0.024 0.000 0.225 881 L C 1.230 178.111 176.870 0.017 0.000 1.053 881 L CA 0.145 55.003 54.840 0.030 0.000 0.866 881 L CB 0.405 42.503 42.059 0.064 0.000 1.132 881 L HN 0.491 nan 8.230 nan 0.000 0.486 882 G N -0.572 108.224 108.800 -0.006 0.000 2.349 882 G HA2 0.403 4.377 3.960 0.024 0.000 0.294 882 G HA3 0.403 4.377 3.960 0.024 0.000 0.294 882 G C -1.899 172.974 174.900 -0.045 0.000 1.380 882 G CA -0.484 44.601 45.100 -0.026 0.000 0.811 882 G HN -0.115 nan 8.290 nan 0.000 0.519 883 E N -1.296 118.860 120.200 -0.073 0.000 2.340 883 E HA 0.622 4.986 4.350 0.024 0.000 0.273 883 E C 0.104 176.601 176.600 -0.171 0.000 0.891 883 E CA -0.550 55.791 56.400 -0.098 0.000 0.757 883 E CB 2.540 32.189 29.700 -0.085 0.000 1.231 883 E HN 0.781 nan 8.360 nan 0.000 0.439 884 G N 0.484 109.151 108.800 -0.223 0.000 3.264 884 G HA2 0.171 4.145 3.960 0.024 0.000 0.168 884 G HA3 0.171 4.145 3.960 0.024 0.000 0.168 884 G C 0.040 174.651 174.900 -0.480 0.000 1.145 884 G CA -0.104 44.734 45.100 -0.436 0.000 0.855 884 G HN 0.572 nan 8.290 nan 0.000 0.629 885 H N -0.386 118.458 119.070 -0.376 0.000 2.290 885 H HA 0.124 4.693 4.556 0.022 0.000 0.306 885 H C 2.198 177.190 175.328 -0.559 0.000 1.049 885 H CA 2.100 57.780 56.048 -0.613 0.000 1.288 885 H CB -0.312 28.793 29.762 -1.094 0.000 1.406 885 H HN 0.299 nan 8.280 nan 0.000 0.515 886 F N 0.409 120.331 119.950 -0.046 0.000 2.416 886 F HA 0.216 4.757 4.527 0.022 0.000 0.296 886 F C 1.555 177.314 175.800 -0.067 0.000 1.099 886 F CA 0.555 58.462 58.000 -0.157 0.000 1.427 886 F CB -0.283 38.645 39.000 -0.121 0.000 1.079 886 F HN 0.176 nan 8.300 nan 0.000 0.536 887 G N 0.195 109.044 108.800 0.081 0.000 2.568 887 G HA2 0.642 4.616 3.960 0.024 0.000 0.313 887 G HA3 0.642 4.616 3.960 0.024 0.000 0.313 887 G C -1.271 173.624 174.900 -0.009 0.000 1.227 887 G CA -0.963 44.172 45.100 0.059 0.000 0.979 887 G HN 0.147 nan 8.290 nan 0.000 0.486 888 K N -1.202 119.198 120.400 -0.001 0.000 2.385 888 K HA 0.773 5.107 4.320 0.024 0.000 0.248 888 K C -1.363 175.228 176.600 -0.014 0.000 0.955 888 K CA -0.896 55.380 56.287 -0.019 0.000 0.816 888 K CB 2.704 35.195 32.500 -0.015 0.000 1.250 888 K HN 0.247 nan 8.250 nan 0.000 0.434 889 V N 1.542 121.444 119.914 -0.020 0.000 2.495 889 V HA 0.376 4.510 4.120 0.024 0.000 0.298 889 V C -0.676 175.405 176.094 -0.022 0.000 1.031 889 V CA -0.678 61.613 62.300 -0.016 0.000 0.871 889 V CB 1.395 33.216 31.823 -0.004 0.000 0.988 889 V HN 0.823 nan 8.190 nan 0.000 0.432 890 E N 2.405 122.581 120.200 -0.039 0.000 2.288 890 E HA 0.520 4.884 4.350 0.024 0.000 0.268 890 E C -1.424 175.113 176.600 -0.105 0.000 0.885 890 E CA -1.057 55.308 56.400 -0.058 0.000 0.767 890 E CB 2.808 32.478 29.700 -0.050 0.000 1.220 890 E HN 0.490 nan 8.360 nan 0.000 0.427 891 L N 2.452 123.578 121.223 -0.161 0.000 2.290 891 L HA 0.333 4.687 4.340 0.024 0.000 0.284 891 L C -1.301 175.445 176.870 -0.208 0.000 1.078 891 L CA -0.001 54.655 54.840 -0.307 0.000 0.815 891 L CB 0.274 42.055 42.059 -0.464 0.000 1.162 891 L HN 0.597 nan 8.230 nan 0.000 0.435 892 C N 4.351 123.541 119.300 -0.184 0.000 2.707 892 C HA 0.583 5.057 4.460 0.024 0.000 0.313 892 C C -0.046 174.909 174.990 -0.058 0.000 1.209 892 C CA -1.012 57.957 59.018 -0.082 0.000 1.635 892 C CB 1.938 29.667 27.740 -0.019 0.000 2.206 892 C HN 0.851 nan 8.230 nan 0.000 0.485 893 R N 1.096 121.597 120.500 0.003 0.000 2.207 893 R HA 0.301 4.655 4.340 0.024 0.000 0.334 893 R C -1.371 175.019 176.300 0.149 0.000 1.013 893 R CA -0.322 55.809 56.100 0.052 0.000 0.858 893 R CB 0.371 30.685 30.300 0.023 0.000 1.094 893 R HN 0.789 nan 8.270 nan 0.000 0.457 894 Y N 3.986 124.330 120.300 0.074 0.000 2.584 894 Y HA 0.094 4.660 4.550 0.027 0.000 0.351 894 Y C -0.684 175.272 175.900 0.092 0.000 1.030 894 Y CA -0.237 57.953 58.100 0.151 0.000 1.332 894 Y CB 0.572 39.207 38.460 0.292 0.000 1.148 894 Y HN 0.602 nan 8.280 nan 0.000 0.528 895 D N 8.467 128.687 120.400 -0.299 0.000 2.607 895 D HA 0.285 4.939 4.640 0.024 0.000 0.318 895 D C -1.918 174.004 176.300 -0.631 0.000 1.212 895 D CA -1.928 51.871 54.000 -0.334 0.000 0.861 895 D CB 0.818 41.533 40.800 -0.141 0.000 1.064 895 D HN 0.307 nan 8.370 nan 0.000 0.500 896 P HA -0.108 nan 4.420 nan 0.000 0.221 896 P C 0.851 177.548 177.300 -1.005 0.000 1.150 896 P CA 0.808 63.054 63.100 -1.424 0.000 0.800 896 P CB 0.492 31.664 31.700 -0.881 0.000 0.787 897 E N -0.747 119.124 120.200 -0.548 0.000 2.427 897 E HA 0.089 4.453 4.350 0.024 0.000 0.196 897 E C 1.340 177.778 176.600 -0.271 0.000 1.028 897 E CA 0.417 56.618 56.400 -0.333 0.000 0.864 897 E CB -0.555 29.021 29.700 -0.207 0.000 0.813 897 E HN 0.220 nan 8.360 nan 0.000 0.514 898 G N 2.925 111.543 108.800 -0.305 0.000 2.180 898 G HA2 -0.304 3.670 3.960 0.024 0.000 0.263 898 G HA3 -0.304 3.670 3.960 0.024 0.000 0.263 898 G C 0.294 175.133 174.900 -0.102 0.000 0.989 898 G CA 0.931 45.928 45.100 -0.171 0.000 0.692 898 G HN 0.454 nan 8.290 nan 0.000 0.526 899 D N -0.901 119.437 120.400 -0.104 0.000 2.463 899 D HA 0.210 4.864 4.640 0.024 0.000 0.224 899 D C 0.654 176.923 176.300 -0.052 0.000 1.174 899 D CA -0.580 53.380 54.000 -0.066 0.000 0.829 899 D CB -0.902 39.860 40.800 -0.063 0.000 0.993 899 D HN 0.370 nan 8.370 nan 0.000 0.497 900 N N -0.564 118.103 118.700 -0.055 0.000 2.696 900 N HA -0.225 4.529 4.740 0.024 0.000 0.249 900 N C 0.371 175.865 175.510 -0.027 0.000 1.090 900 N CA 1.352 54.380 53.050 -0.035 0.000 0.716 900 N CB -1.046 37.429 38.487 -0.019 0.000 1.020 900 N HN 0.552 nan 8.380 nan 0.000 0.548 901 T N -4.628 109.902 114.554 -0.040 0.000 3.054 901 T HA 0.302 4.666 4.350 0.024 0.000 0.255 901 T C 1.107 175.801 174.700 -0.011 0.000 1.035 901 T CA 0.088 62.174 62.100 -0.023 0.000 0.941 901 T CB 0.467 69.318 68.868 -0.028 0.000 1.026 901 T HN 0.317 nan 8.240 nan 0.000 0.533 902 G N 1.800 110.588 108.800 -0.021 0.000 2.606 902 G HA2 0.467 4.442 3.960 0.024 0.000 0.252 902 G HA3 0.467 4.442 3.960 0.024 0.000 0.252 902 G C -0.298 174.642 174.900 0.067 0.000 1.206 902 G CA -0.831 44.280 45.100 0.017 0.000 0.861 902 G HN 0.712 nan 8.290 nan 0.000 0.561 903 E N 0.161 120.435 120.200 0.124 0.000 2.319 903 E HA 0.257 4.621 4.350 0.024 0.000 0.268 903 E C -0.454 176.217 176.600 0.118 0.000 1.050 903 E CA -0.646 55.826 56.400 0.121 0.000 0.878 903 E CB 1.210 30.991 29.700 0.134 0.000 1.066 903 E HN 0.435 nan 8.360 nan 0.000 0.406 904 Q N 0.937 120.788 119.800 0.085 0.000 2.332 904 Q HA 0.268 4.622 4.340 0.024 0.000 0.263 904 Q C -0.208 175.818 176.000 0.043 0.000 0.979 904 Q CA -0.329 55.484 55.803 0.016 0.000 0.885 904 Q CB 1.374 30.107 28.738 -0.008 0.000 1.218 904 Q HN 0.523 nan 8.270 nan 0.000 0.405 905 V N -1.780 118.107 119.914 -0.045 0.000 3.078 905 V HA 0.911 5.045 4.120 0.024 0.000 0.311 905 V C -1.020 175.004 176.094 -0.117 0.000 1.138 905 V CA -1.244 61.027 62.300 -0.048 0.000 1.007 905 V CB 1.789 33.531 31.823 -0.135 0.000 1.045 905 V HN 0.774 nan 8.190 nan 0.000 0.432 906 A N 1.952 124.739 122.820 -0.055 0.000 2.305 906 A HA 0.867 5.201 4.320 0.024 0.000 0.322 906 A C -0.573 176.948 177.584 -0.105 0.000 1.187 906 A CA -0.652 51.357 52.037 -0.048 0.000 0.825 906 A CB 1.306 20.352 19.000 0.077 0.000 1.164 906 A HN 1.432 nan 8.150 nan 0.000 0.498 907 V N 2.938 122.792 119.914 -0.100 0.000 2.444 907 V HA 0.365 4.499 4.120 0.024 0.000 0.294 907 V C 0.004 176.060 176.094 -0.062 0.000 1.022 907 V CA -0.648 61.583 62.300 -0.114 0.000 0.850 907 V CB 1.541 33.294 31.823 -0.118 0.000 0.992 907 V HN 0.928 nan 8.190 nan 0.000 0.426 908 K N 3.118 123.490 120.400 -0.046 0.000 2.234 908 K HA 0.673 5.008 4.320 0.024 0.000 0.277 908 K C -0.399 176.199 176.600 -0.004 0.000 1.038 908 K CA -0.074 56.207 56.287 -0.010 0.000 0.888 908 K CB 1.071 33.582 32.500 0.019 0.000 1.091 908 K HN 0.757 nan 8.250 nan 0.000 0.467 909 S N 3.104 118.807 115.700 0.005 0.000 2.634 909 S HA 0.453 4.938 4.470 0.024 0.000 0.296 909 S C -0.649 173.973 174.600 0.037 0.000 1.104 909 S CA -0.881 57.328 58.200 0.013 0.000 0.920 909 S CB 0.946 64.148 63.200 0.003 0.000 1.111 909 S HN 0.518 nan 8.310 nan 0.000 0.493 910 L N 1.892 123.145 121.223 0.049 0.000 2.490 910 L HA 0.203 4.557 4.340 0.024 0.000 0.274 910 L C 0.546 177.453 176.870 0.061 0.000 1.201 910 L CA -0.071 54.816 54.840 0.078 0.000 0.869 910 L CB 0.033 42.143 42.059 0.086 0.000 1.123 910 L HN 0.530 nan 8.230 nan 0.000 0.484 911 K N 2.712 123.153 120.400 0.068 0.000 2.469 911 K HA 0.186 4.520 4.320 0.024 0.000 0.274 911 K C -1.154 175.475 176.600 0.048 0.000 0.983 911 K CA -0.365 55.950 56.287 0.045 0.000 0.974 911 K CB -0.119 32.403 32.500 0.036 0.000 0.913 911 K HN 0.605 nan 8.250 nan 0.000 0.493 919 I N 1.807 122.361 120.570 -0.026 0.000 2.194 919 I HA -0.212 3.972 4.170 0.024 0.000 0.246 919 I C 2.383 178.454 176.117 -0.077 0.000 1.093 919 I CA 2.098 63.375 61.300 -0.039 0.000 1.355 919 I CB -0.166 37.815 38.000 -0.032 0.000 1.046 919 I HN 0.252 nan 8.210 nan 0.000 0.413 920 A N -0.015 122.746 122.820 -0.098 0.000 1.940 920 A HA -0.242 4.092 4.320 0.024 0.000 0.219 920 A C 2.020 179.512 177.584 -0.153 0.000 1.176 920 A CA 2.130 54.103 52.037 -0.106 0.000 0.631 920 A CB -0.965 17.976 19.000 -0.098 0.000 0.814 920 A HN 0.591 nan 8.150 nan 0.000 0.446 921 D N -0.422 119.820 120.400 -0.263 0.000 2.117 921 D HA -0.133 4.521 4.640 0.024 0.000 0.197 921 D C 1.844 177.972 176.300 -0.286 0.000 0.987 921 D CA 1.359 55.095 54.000 -0.441 0.000 0.829 921 D CB -0.318 39.806 40.800 -1.125 0.000 0.961 921 D HN 0.378 nan 8.370 nan 0.000 0.460 922 L N 1.579 122.688 121.223 -0.190 0.000 2.056 922 L HA -0.106 4.248 4.340 0.024 0.000 0.207 922 L C 2.018 178.863 176.870 -0.041 0.000 1.078 922 L CA 1.655 56.462 54.840 -0.055 0.000 0.749 922 L CB -0.358 41.696 42.059 -0.008 0.000 0.901 922 L HN -0.180 nan 8.230 nan 0.000 0.433 923 K N -0.502 119.864 120.400 -0.057 0.000 2.097 923 K HA -0.195 4.140 4.320 0.024 0.000 0.206 923 K C 2.087 178.658 176.600 -0.048 0.000 1.049 923 K CA 1.565 57.826 56.287 -0.042 0.000 0.933 923 K CB -0.077 32.398 32.500 -0.042 0.000 0.717 923 K HN 0.342 nan 8.250 nan 0.000 0.442 924 K N 0.826 121.186 120.400 -0.066 0.000 2.057 924 K HA -0.186 4.149 4.320 0.024 0.000 0.207 924 K C 2.108 178.670 176.600 -0.063 0.000 1.049 924 K CA 1.317 57.567 56.287 -0.061 0.000 0.931 924 K CB -0.000 32.457 32.500 -0.071 0.000 0.714 924 K HN 0.208 nan 8.250 nan 0.000 0.440 925 E N 1.152 121.325 120.200 -0.045 0.000 2.077 925 E HA -0.185 4.179 4.350 0.024 0.000 0.193 925 E C 1.925 178.502 176.600 -0.038 0.000 0.989 925 E CA 0.966 57.356 56.400 -0.017 0.000 0.800 925 E CB -0.009 29.727 29.700 0.060 0.000 0.746 925 E HN 0.229 nan 8.360 nan 0.000 0.452 926 I N 0.979 121.537 120.570 -0.020 0.000 2.163 926 I HA -0.268 3.916 4.170 0.024 0.000 0.243 926 I C 2.570 178.608 176.117 -0.131 0.000 1.085 926 I CA 1.397 62.684 61.300 -0.022 0.000 1.347 926 I CB -0.252 37.765 38.000 0.027 0.000 1.044 926 I HN 0.164 nan 8.210 nan 0.000 0.408 927 E N 1.373 121.508 120.200 -0.108 0.000 2.077 927 E HA -0.193 4.171 4.350 0.024 0.000 0.193 927 E C 1.985 178.492 176.600 -0.155 0.000 0.989 927 E CA 1.502 57.832 56.400 -0.117 0.000 0.800 927 E CB -0.250 29.415 29.700 -0.057 0.000 0.746 927 E HN 0.455 nan 8.360 nan 0.000 0.452 928 I N -0.269 120.180 120.570 -0.201 0.000 2.142 928 I HA -0.240 3.944 4.170 0.024 0.000 0.240 928 I C 2.250 178.130 176.117 -0.395 0.000 1.078 928 I CA 0.820 61.897 61.300 -0.372 0.000 1.343 928 I CB -0.289 37.365 38.000 -0.576 0.000 1.046 928 I HN 0.187 nan 8.210 nan 0.000 0.405 929 L N 0.722 121.721 121.223 -0.372 0.000 2.083 929 L HA -0.149 4.205 4.340 0.024 0.000 0.209 929 L C 2.536 179.172 176.870 -0.389 0.000 1.083 929 L CA 1.649 56.269 54.840 -0.366 0.000 0.752 929 L CB -0.642 41.323 42.059 -0.157 0.000 0.899 929 L HN 0.061 nan 8.230 nan 0.000 0.433 930 R N -0.628 119.488 120.500 -0.641 0.000 2.154 930 R HA -0.222 4.132 4.340 0.024 0.000 0.248 930 R C 1.496 177.632 176.300 -0.273 0.000 1.155 930 R CA 1.616 57.260 56.100 -0.760 0.000 0.979 930 R CB -0.360 29.588 30.300 -0.585 0.000 0.869 930 R HN 0.407 nan 8.270 nan 0.000 0.452 931 N N -0.245 118.361 118.700 -0.158 0.000 2.322 931 N HA 0.084 4.838 4.740 0.024 0.000 0.194 931 N C -0.884 174.681 175.510 0.093 0.000 1.126 931 N CA 0.133 53.180 53.050 -0.005 0.000 0.845 931 N CB 0.456 38.978 38.487 0.058 0.000 0.976 931 N HN 0.013 nan 8.380 nan 0.000 0.475 932 L N 0.539 121.803 121.223 0.069 0.000 2.362 932 L HA 0.401 4.755 4.340 0.024 0.000 0.275 932 L C -1.476 175.565 176.870 0.285 0.000 0.998 932 L CA -1.000 53.986 54.840 0.244 0.000 0.820 932 L CB 1.698 43.772 42.059 0.025 0.000 1.270 932 L HN 0.014 nan 8.230 nan 0.000 0.415 933 Y N 3.749 124.142 120.300 0.155 0.000 2.301 933 Y HA 0.448 5.007 4.550 0.015 0.000 0.325 933 Y C -0.976 174.774 175.900 -0.251 0.000 1.103 933 Y CA -0.478 57.616 58.100 -0.009 0.000 1.182 933 Y CB 0.730 39.207 38.460 0.029 0.000 1.139 933 Y HN 0.554 nan 8.280 nan 0.000 0.443 934 H N 3.786 122.603 119.070 -0.422 0.000 3.046 934 H HA 0.170 4.735 4.556 0.014 0.000 0.363 934 H C 0.097 175.248 175.328 -0.293 0.000 1.203 934 H CA -0.247 55.515 56.048 -0.477 0.000 1.169 934 H CB 2.392 31.709 29.762 -0.742 0.000 1.851 934 H HN 0.841 nan 8.280 nan 0.000 0.546 935 E N 1.773 121.639 120.200 -0.556 0.000 2.160 935 E HA -0.138 4.226 4.350 0.024 0.000 0.195 935 E C 0.117 176.693 176.600 -0.039 0.000 0.991 935 E CA 1.163 57.396 56.400 -0.278 0.000 0.810 935 E CB 0.243 29.755 29.700 -0.314 0.000 0.742 935 E HN 0.406 nan 8.360 nan 0.000 0.466 936 N N 0.066 118.912 118.700 0.242 0.000 2.321 936 N HA 0.187 4.941 4.740 0.024 0.000 0.242 936 N C -0.731 174.867 175.510 0.146 0.000 1.141 936 N CA 0.170 53.326 53.050 0.176 0.000 0.864 936 N CB 0.999 39.592 38.487 0.177 0.000 1.100 936 N HN 0.122 nan 8.380 nan 0.000 0.510 937 I N 0.513 121.165 120.570 0.136 0.000 2.509 937 I HA 0.184 4.369 4.170 0.024 0.000 0.293 937 I C 0.231 176.404 176.117 0.092 0.000 1.020 937 I CA -1.025 60.370 61.300 0.160 0.000 1.088 937 I CB 2.940 41.049 38.000 0.182 0.000 1.267 937 I HN -0.258 nan 8.210 nan 0.000 0.430 938 V N 6.500 126.507 119.914 0.154 0.000 2.720 938 V HA -0.065 4.069 4.120 0.024 0.000 0.307 938 V C 0.435 176.566 176.094 0.062 0.000 1.071 938 V CA 0.362 62.719 62.300 0.094 0.000 1.199 938 V CB 0.732 32.631 31.823 0.127 0.000 0.900 938 V HN 0.727 nan 8.190 nan 0.000 0.494 939 K N 6.158 126.558 120.400 -0.000 0.000 2.349 939 K HA 0.146 4.480 4.320 0.024 0.000 0.288 939 K C -0.549 176.084 176.600 0.055 0.000 1.058 939 K CA -0.437 55.834 56.287 -0.028 0.000 0.953 939 K CB 0.313 32.762 32.500 -0.085 0.000 0.997 939 K HN 0.741 nan 8.250 nan 0.000 0.477 940 Y N 4.887 125.180 120.300 -0.011 0.000 2.526 940 Y HA -0.022 4.556 4.550 0.046 0.000 0.330 940 Y C 0.337 176.272 175.900 0.059 0.000 1.156 940 Y CA 0.565 58.678 58.100 0.022 0.000 1.419 940 Y CB 0.839 39.322 38.460 0.038 0.000 1.250 940 Y HN 0.620 nan 8.280 nan 0.000 0.540 941 K N 4.150 124.197 120.400 -0.589 0.000 2.329 941 K HA 0.433 4.768 4.320 0.024 0.000 0.198 941 K C 0.585 176.917 176.600 -0.447 0.000 1.085 941 K CA 0.775 56.840 56.287 -0.369 0.000 0.961 941 K CB 0.627 33.017 32.500 -0.183 0.000 0.971 941 K HN 0.926 nan 8.250 nan 0.000 0.502 942 G N 1.100 109.370 108.800 -0.883 0.000 2.344 942 G HA2 0.291 4.265 3.960 0.024 0.000 0.282 942 G HA3 0.291 4.265 3.960 0.024 0.000 0.282 942 G C -1.638 173.156 174.900 -0.176 0.000 1.281 942 G CA -0.582 44.312 45.100 -0.343 0.000 0.877 942 G HN 0.080 nan 8.290 nan 0.000 0.494 943 I N -2.757 117.849 120.570 0.061 0.000 2.934 943 I HA 0.828 5.013 4.170 0.024 0.000 0.306 943 I C -0.710 175.395 176.117 -0.021 0.000 1.110 943 I CA -1.226 60.052 61.300 -0.037 0.000 1.019 943 I CB 2.200 40.144 38.000 -0.094 0.000 1.227 943 I HN 0.802 nan 8.210 nan 0.000 0.434 944 C N 3.690 122.955 119.300 -0.058 0.000 2.340 944 C HA 0.804 5.278 4.460 0.024 0.000 0.323 944 C C 0.215 175.177 174.990 -0.047 0.000 1.260 944 C CA 0.158 59.173 59.018 -0.006 0.000 1.464 944 C CB 0.574 28.324 27.740 0.015 0.000 2.156 944 C HN 0.969 nan 8.230 nan 0.000 0.476 945 T N 2.348 116.882 114.554 -0.033 0.000 2.859 945 T HA 0.827 5.191 4.350 0.024 0.000 0.281 945 T C -0.032 174.678 174.700 0.017 0.000 1.005 945 T CA -0.061 62.026 62.100 -0.021 0.000 1.025 945 T CB 1.574 70.428 68.868 -0.023 0.000 0.977 945 T HN 1.081 nan 8.240 nan 0.000 0.458 951 G N -0.027 108.770 108.800 -0.004 0.000 2.569 951 G HA2 0.558 4.532 3.960 0.024 0.000 0.249 951 G HA3 0.558 4.532 3.960 0.024 0.000 0.249 951 G C -0.189 174.705 174.900 -0.009 0.000 1.216 951 G CA 0.543 45.640 45.100 -0.004 0.000 0.845 951 G HN 1.184 nan 8.290 nan 0.000 0.568 952 I N -0.881 119.683 120.570 -0.010 0.000 2.913 952 I HA 0.518 4.702 4.170 0.024 0.000 0.302 952 I C -1.084 175.023 176.117 -0.017 0.000 1.246 952 I CA -1.060 60.227 61.300 -0.021 0.000 1.010 952 I CB 2.206 40.190 38.000 -0.026 0.000 1.259 952 I HN 0.455 nan 8.210 nan 0.000 0.434 953 K N 5.281 125.663 120.400 -0.030 0.000 2.375 953 K HA 0.553 4.887 4.320 0.024 0.000 0.249 953 K C -1.637 174.931 176.600 -0.052 0.000 0.942 953 K CA -0.861 55.403 56.287 -0.038 0.000 0.806 953 K CB 2.616 35.085 32.500 -0.053 0.000 1.227 953 K HN 0.327 nan 8.250 nan 0.000 0.430 954 L N 3.345 124.541 121.223 -0.045 0.000 2.282 954 L HA 0.434 4.788 4.340 0.024 0.000 0.288 954 L C -1.176 175.610 176.870 -0.140 0.000 1.033 954 L CA -0.521 54.298 54.840 -0.035 0.000 0.807 954 L CB 0.808 42.890 42.059 0.039 0.000 1.209 954 L HN 0.457 nan 8.230 nan 0.000 0.423 955 I N 6.214 126.616 120.570 -0.281 0.000 2.354 955 I HA 0.467 4.651 4.170 0.024 0.000 0.292 955 I C 0.026 175.914 176.117 -0.381 0.000 0.989 955 I CA -0.297 60.718 61.300 -0.476 0.000 1.188 955 I CB 1.124 38.491 38.000 -1.055 0.000 1.342 955 I HN 0.739 nan 8.210 nan 0.000 0.457 956 M N 4.137 123.590 119.600 -0.245 0.000 2.658 956 M HA 0.368 4.862 4.480 0.024 0.000 0.295 956 M C -0.008 176.247 176.300 -0.075 0.000 1.248 956 M CA -0.839 54.388 55.300 -0.120 0.000 0.843 956 M CB 2.738 35.331 32.600 -0.013 0.000 1.749 956 M HN 0.573 nan 8.290 nan 0.000 0.464 957 E N 0.868 121.058 120.200 -0.018 0.000 2.418 957 E HA 0.097 4.461 4.350 0.024 0.000 0.261 957 E C -1.342 175.325 176.600 0.112 0.000 1.070 957 E CA -0.203 56.219 56.400 0.036 0.000 0.931 957 E CB 0.686 30.396 29.700 0.017 0.000 0.954 957 E HN 0.432 nan 8.360 nan 0.000 0.439 958 F N 3.448 123.374 119.950 -0.039 0.000 2.410 958 F HA 0.332 4.872 4.527 0.022 0.000 0.349 958 F C -1.025 174.756 175.800 -0.033 0.000 1.117 958 F CA -1.436 56.544 58.000 -0.034 0.000 1.104 958 F CB 0.679 39.666 39.000 -0.023 0.000 1.122 958 F HN 0.379 nan 8.300 nan 0.000 0.483 959 L N 9.581 130.530 121.223 -0.456 0.000 2.337 959 L HA 0.283 4.637 4.340 0.024 0.000 0.269 959 L C -1.718 174.674 176.870 -0.798 0.000 1.018 959 L CA -1.701 52.823 54.840 -0.527 0.000 0.876 959 L CB 1.389 43.291 42.059 -0.263 0.000 1.236 959 L HN 0.485 nan 8.230 nan 0.000 0.436 960 P HA -0.121 nan 4.420 nan 0.000 0.217 960 P C 1.381 178.486 177.300 -0.325 0.000 1.148 960 P CA 1.052 63.639 63.100 -0.856 0.000 0.828 960 P CB 0.418 31.824 31.700 -0.489 0.000 0.783 961 S N -1.506 114.027 115.700 -0.278 0.000 2.561 961 S HA 0.277 4.761 4.470 0.024 0.000 0.225 961 S C 1.248 175.785 174.600 -0.106 0.000 0.977 961 S CA 0.729 58.835 58.200 -0.157 0.000 0.926 961 S CB -0.830 62.175 63.200 -0.326 0.000 0.769 961 S HN 0.471 nan 8.310 nan 0.000 0.533 962 G N 1.571 110.286 108.800 -0.142 0.000 2.642 962 G HA2 -0.236 3.738 3.960 0.024 0.000 0.231 962 G HA3 -0.236 3.738 3.960 0.024 0.000 0.231 962 G C -0.035 174.817 174.900 -0.080 0.000 1.338 962 G CA -0.339 44.724 45.100 -0.061 0.000 0.883 962 G HN 0.944 nan 8.290 nan 0.000 0.570 963 S N -0.797 114.884 115.700 -0.032 0.000 2.632 963 S HA 0.580 5.064 4.470 0.024 0.000 0.267 963 S C 1.800 176.400 174.600 -0.000 0.000 1.276 963 S CA 0.068 58.242 58.200 -0.044 0.000 0.998 963 S CB 1.407 64.588 63.200 -0.032 0.000 0.953 963 S HN 1.067 nan 8.310 nan 0.000 0.547 964 L N 0.461 121.670 121.223 -0.023 0.000 2.081 964 L HA -0.154 4.200 4.340 0.024 0.000 0.212 964 L C 2.696 179.630 176.870 0.106 0.000 1.080 964 L CA 1.831 56.700 54.840 0.047 0.000 0.754 964 L CB -0.563 41.497 42.059 0.002 0.000 0.893 964 L HN 0.796 nan 8.230 nan 0.000 0.433 965 K N 0.393 120.835 120.400 0.071 0.000 2.152 965 K HA -0.211 4.123 4.320 0.024 0.000 0.206 965 K C 1.771 178.420 176.600 0.082 0.000 1.048 965 K CA 1.544 57.878 56.287 0.080 0.000 0.933 965 K CB 0.097 32.629 32.500 0.052 0.000 0.721 965 K HN 0.193 nan 8.250 nan 0.000 0.447 966 E N -1.833 118.417 120.200 0.083 0.000 2.216 966 E HA 0.016 4.380 4.350 0.024 0.000 0.192 966 E C 1.462 178.131 176.600 0.115 0.000 0.973 966 E CA 0.468 56.917 56.400 0.082 0.000 0.851 966 E CB -0.262 29.479 29.700 0.067 0.000 0.804 966 E HN 0.330 nan 8.360 nan 0.000 0.477 967 Y N 0.930 121.236 120.300 0.009 0.000 2.184 967 Y HA -0.087 4.478 4.550 0.025 0.000 0.290 967 Y C 1.660 177.594 175.900 0.058 0.000 1.129 967 Y CA 1.397 59.506 58.100 0.015 0.000 1.144 967 Y CB -0.102 38.350 38.460 -0.014 0.000 0.995 967 Y HN -0.043 nan 8.280 nan 0.000 0.513 968 L N 0.081 121.387 121.223 0.139 0.000 2.017 968 L HA -0.161 4.194 4.340 0.024 0.000 0.208 968 L C -0.418 176.494 176.870 0.069 0.000 1.073 968 L CA 1.359 56.276 54.840 0.129 0.000 0.745 968 L CB -1.873 40.328 42.059 0.237 0.000 0.894 968 L HN 0.174 nan 8.230 nan 0.000 0.432 969 P HA -0.195 nan 4.420 nan 0.000 0.217 969 P C 1.143 178.402 177.300 -0.068 0.000 1.148 969 P CA 1.447 64.550 63.100 0.007 0.000 0.828 969 P CB -0.005 31.707 31.700 0.021 0.000 0.783 970 K N -1.495 118.844 120.400 -0.102 0.000 2.486 970 K HA 0.029 4.363 4.320 0.024 0.000 0.194 970 K C 0.340 176.816 176.600 -0.206 0.000 1.033 970 K CA 0.691 56.894 56.287 -0.140 0.000 1.004 970 K CB -0.265 32.159 32.500 -0.128 0.000 0.798 970 K HN 0.178 nan 8.250 nan 0.000 0.495 971 N N -0.363 118.188 118.700 -0.248 0.000 2.387 971 N HA 0.082 4.836 4.740 0.024 0.000 0.259 971 N C -0.044 175.367 175.510 -0.164 0.000 1.369 971 N CA -0.145 52.748 53.050 -0.262 0.000 0.867 971 N CB 0.812 38.985 38.487 -0.524 0.000 1.341 971 N HN -0.049 nan 8.380 nan 0.000 0.495 972 K N 0.443 120.693 120.400 -0.249 0.000 2.152 972 K HA -0.072 4.262 4.320 0.024 0.000 0.206 972 K C 0.820 177.242 176.600 -0.296 0.000 1.048 972 K CA 0.953 56.936 56.287 -0.506 0.000 0.933 972 K CB -0.033 32.095 32.500 -0.621 0.000 0.721 972 K HN 0.361 nan 8.250 nan 0.000 0.447 973 N N 0.513 119.104 118.700 -0.181 0.000 2.398 973 N HA -0.046 4.708 4.740 0.024 0.000 0.188 973 N C 1.503 176.976 175.510 -0.062 0.000 1.122 973 N CA 0.308 53.291 53.050 -0.112 0.000 0.866 973 N CB 0.327 38.756 38.487 -0.097 0.000 0.970 973 N HN 0.189 nan 8.380 nan 0.000 0.462 974 K N 0.290 120.657 120.400 -0.054 0.000 2.313 974 K HA 0.163 4.497 4.320 0.024 0.000 0.197 974 K C 0.017 176.628 176.600 0.018 0.000 1.061 974 K CA 0.308 56.582 56.287 -0.022 0.000 0.980 974 K CB 0.685 33.160 32.500 -0.042 0.000 0.888 974 K HN -0.083 nan 8.250 nan 0.000 0.502 975 I N 3.884 124.495 120.570 0.068 0.000 2.328 975 I HA 0.137 4.322 4.170 0.024 0.000 0.287 975 I C -0.650 175.556 176.117 0.149 0.000 1.012 975 I CA -0.831 60.539 61.300 0.118 0.000 1.195 975 I CB 0.455 38.588 38.000 0.223 0.000 1.350 975 I HN 0.243 nan 8.210 nan 0.000 0.464 976 N N 5.489 124.217 118.700 0.047 0.000 2.491 976 N HA 0.230 4.984 4.740 0.024 0.000 0.279 976 N C 0.769 176.274 175.510 -0.008 0.000 1.236 976 N CA -0.814 52.267 53.050 0.052 0.000 0.982 976 N CB 0.783 39.283 38.487 0.022 0.000 1.194 976 N HN 0.360 nan 8.380 nan 0.000 0.582 977 L N -0.283 120.938 121.223 -0.002 0.000 2.042 977 L HA -0.075 4.279 4.340 0.024 0.000 0.210 977 L C 2.210 179.038 176.870 -0.069 0.000 1.076 977 L CA 1.880 56.695 54.840 -0.042 0.000 0.749 977 L CB -0.619 41.432 42.059 -0.013 0.000 0.893 977 L HN 0.782 nan 8.230 nan 0.000 0.432 978 K N -1.009 119.361 120.400 -0.050 0.000 2.020 978 K HA -0.300 4.034 4.320 0.024 0.000 0.212 978 K C 2.284 178.812 176.600 -0.121 0.000 1.050 978 K CA 1.956 58.210 56.287 -0.055 0.000 0.929 978 K CB -0.218 32.265 32.500 -0.028 0.000 0.714 978 K HN 0.334 nan 8.250 nan 0.000 0.443 979 Q N 0.991 120.691 119.800 -0.167 0.000 2.124 979 Q HA -0.181 4.173 4.340 0.024 0.000 0.202 979 Q C 1.856 177.496 176.000 -0.600 0.000 0.977 979 Q CA 1.773 57.365 55.803 -0.351 0.000 0.850 979 Q CB -0.028 28.511 28.738 -0.333 0.000 0.901 979 Q HN 0.411 nan 8.270 nan 0.000 0.429 980 Q N -0.579 118.985 119.800 -0.393 0.000 2.084 980 Q HA -0.119 4.235 4.340 0.024 0.000 0.202 980 Q C 2.093 177.955 176.000 -0.230 0.000 0.978 980 Q CA 1.539 57.158 55.803 -0.307 0.000 0.844 980 Q CB -0.161 28.446 28.738 -0.218 0.000 0.898 980 Q HN 0.393 nan 8.270 nan 0.000 0.426 981 L N 0.490 121.594 121.223 -0.199 0.000 2.083 981 L HA -0.191 4.163 4.340 0.024 0.000 0.209 981 L C 2.206 178.971 176.870 -0.176 0.000 1.083 981 L CA 1.169 55.887 54.840 -0.202 0.000 0.752 981 L CB -0.376 41.644 42.059 -0.066 0.000 0.899 981 L HN 0.148 nan 8.230 nan 0.000 0.433 982 K N -0.766 119.548 120.400 -0.143 0.000 2.097 982 K HA -0.171 4.163 4.320 0.024 0.000 0.206 982 K C 2.144 178.770 176.600 0.042 0.000 1.049 982 K CA 1.304 57.554 56.287 -0.060 0.000 0.933 982 K CB -0.192 32.269 32.500 -0.066 0.000 0.717 982 K HN 0.136 nan 8.250 nan 0.000 0.442 983 Y N 0.750 121.019 120.300 -0.051 0.000 2.181 983 Y HA -0.130 4.434 4.550 0.024 0.000 0.288 983 Y C 2.483 178.349 175.900 -0.057 0.000 1.146 983 Y CA 0.467 58.542 58.100 -0.041 0.000 1.164 983 Y CB -1.107 37.332 38.460 -0.035 0.000 0.982 983 Y HN 0.054 nan 8.280 nan 0.000 0.515 984 A N -0.161 122.658 122.820 -0.001 0.000 1.883 984 A HA -0.159 4.175 4.320 0.024 0.000 0.217 984 A C 2.547 180.053 177.584 -0.129 0.000 1.186 984 A CA 2.129 54.087 52.037 -0.133 0.000 0.624 984 A CB -1.220 17.295 19.000 -0.809 0.000 0.822 984 A HN 0.232 nan 8.150 nan 0.000 0.444 985 V N -0.080 119.763 119.914 -0.118 0.000 2.287 985 V HA -0.345 3.790 4.120 0.024 0.000 0.248 985 V C 2.677 178.799 176.094 0.046 0.000 1.053 985 V CA 2.392 64.715 62.300 0.038 0.000 1.027 985 V CB -0.945 30.926 31.823 0.080 0.000 0.646 985 V HN 0.667 nan 8.190 nan 0.000 0.447 986 Q N -0.559 119.279 119.800 0.062 0.000 2.079 986 Q HA -0.147 4.207 4.340 0.024 0.000 0.200 986 Q C 2.253 178.269 176.000 0.027 0.000 0.974 986 Q CA 1.812 57.657 55.803 0.071 0.000 0.840 986 Q CB -0.271 28.524 28.738 0.095 0.000 0.898 986 Q HN 0.585 nan 8.270 nan 0.000 0.430 987 I N 0.156 120.740 120.570 0.023 0.000 2.163 987 I HA -0.373 3.811 4.170 0.024 0.000 0.243 987 I C 2.362 178.368 176.117 -0.186 0.000 1.085 987 I CA 0.925 62.215 61.300 -0.017 0.000 1.347 987 I CB -0.403 37.687 38.000 0.150 0.000 1.044 987 I HN 0.326 nan 8.210 nan 0.000 0.408 988 C N 0.685 119.845 119.300 -0.233 0.000 2.425 988 C HA -0.133 4.342 4.460 0.024 0.000 0.277 988 C C 2.766 177.612 174.990 -0.239 0.000 1.280 988 C CA 0.738 59.565 59.018 -0.320 0.000 1.744 988 C CB -0.946 26.729 27.740 -0.107 0.000 1.989 988 C HN 0.426 nan 8.230 nan 0.000 0.491 989 K N 0.564 120.912 120.400 -0.087 0.000 2.026 989 K HA -0.088 4.246 4.320 0.024 0.000 0.208 989 K C 2.272 178.738 176.600 -0.224 0.000 1.048 989 K CA 1.698 57.969 56.287 -0.028 0.000 0.929 989 K CB -0.566 32.015 32.500 0.135 0.000 0.713 989 K HN 0.578 nan 8.250 nan 0.000 0.439 990 G N 1.169 109.812 108.800 -0.262 0.000 2.440 990 G HA2 -0.241 3.733 3.960 0.024 0.000 0.218 990 G HA3 -0.241 3.733 3.960 0.024 0.000 0.218 990 G C 1.456 176.199 174.900 -0.263 0.000 1.154 990 G CA 0.681 45.552 45.100 -0.382 0.000 0.767 990 G HN 0.063 nan 8.290 nan 0.000 0.552 991 M N 0.690 120.054 119.600 -0.393 0.000 2.132 991 M HA 0.000 4.494 4.480 0.024 0.000 0.263 991 M C 2.066 178.069 176.300 -0.494 0.000 1.065 991 M CA 1.385 56.323 55.300 -0.603 0.000 1.122 991 M CB -1.031 30.727 32.600 -1.402 0.000 1.365 991 M HN 0.300 nan 8.290 nan 0.000 0.411 992 D N -0.517 119.643 120.400 -0.399 0.000 2.123 992 D HA -0.240 4.414 4.640 0.024 0.000 0.196 992 D C 1.987 178.288 176.300 0.002 0.000 0.992 992 D CA 1.259 55.223 54.000 -0.061 0.000 0.833 992 D CB -0.165 40.658 40.800 0.038 0.000 0.954 992 D HN 0.356 nan 8.370 nan 0.000 0.455 993 Y N 0.347 120.550 120.300 -0.161 0.000 2.145 993 Y HA -0.153 4.402 4.550 0.008 0.000 0.286 993 Y C 1.989 177.877 175.900 -0.019 0.000 1.145 993 Y CA 1.471 59.509 58.100 -0.103 0.000 1.148 993 Y CB -0.715 37.569 38.460 -0.292 0.000 0.981 993 Y HN 0.114 nan 8.280 nan 0.000 0.507 994 L N 0.588 121.752 121.223 -0.099 0.000 2.042 994 L HA -0.093 4.261 4.340 0.024 0.000 0.210 994 L C 2.481 179.348 176.870 -0.005 0.000 1.076 994 L CA 2.406 57.227 54.840 -0.030 0.000 0.749 994 L CB -1.345 40.810 42.059 0.160 0.000 0.893 994 L HN 0.369 nan 8.230 nan 0.000 0.432 995 G N -1.596 107.218 108.800 0.023 0.000 2.418 995 G HA2 -0.289 3.685 3.960 0.024 0.000 0.217 995 G HA3 -0.289 3.685 3.960 0.024 0.000 0.217 995 G C 1.649 176.540 174.900 -0.015 0.000 1.158 995 G CA 1.015 46.159 45.100 0.074 0.000 0.771 995 G HN 0.589 nan 8.290 nan 0.000 0.545 996 S N 0.391 116.050 115.700 -0.068 0.000 2.419 996 S HA -0.024 4.460 4.470 0.024 0.000 0.233 996 S C 2.049 176.551 174.600 -0.162 0.000 1.016 996 S CA 0.730 58.878 58.200 -0.086 0.000 0.974 996 S CB -0.156 63.005 63.200 -0.065 0.000 0.786 996 S HN 0.226 nan 8.310 nan 0.000 0.492 997 R N 0.895 121.240 120.500 -0.258 0.000 2.310 997 R HA 0.233 4.587 4.340 0.024 0.000 0.202 997 R C 0.244 176.291 176.300 -0.422 0.000 0.933 997 R CA 0.325 56.240 56.100 -0.308 0.000 1.054 997 R CB -0.855 29.258 30.300 -0.311 0.000 0.985 997 R HN 0.694 nan 8.270 nan 0.000 0.489 998 Q N -0.948 118.686 119.800 -0.276 0.000 2.502 998 Q HA -0.212 4.142 4.340 0.024 0.000 0.273 998 Q C -1.156 174.649 176.000 -0.325 0.000 1.127 998 Q CA 0.789 56.436 55.803 -0.260 0.000 0.952 998 Q CB -2.072 26.506 28.738 -0.267 0.000 1.333 998 Q HN 0.383 nan 8.270 nan 0.000 0.494 999 Y N -0.568 119.728 120.300 -0.006 0.000 2.446 999 Y HA 0.601 5.147 4.550 -0.006 0.000 0.338 999 Y C 0.613 176.570 175.900 0.095 0.000 1.055 999 Y CA -1.119 56.996 58.100 0.025 0.000 1.101 999 Y CB 1.543 40.013 38.460 0.016 0.000 1.221 999 Y HN -0.008 nan 8.280 nan 0.000 0.460 1000 V N -1.126 118.963 119.914 0.292 0.000 2.448 1000 V HA 0.308 4.442 4.120 0.024 0.000 0.295 1000 V C 0.097 176.269 176.094 0.129 0.000 1.025 1000 V CA -0.637 61.818 62.300 0.259 0.000 0.859 1000 V CB 1.395 33.380 31.823 0.271 0.000 0.988 1000 V HN 1.017 nan 8.190 nan 0.000 0.431 1001 H N 4.490 123.635 119.070 0.125 0.000 2.333 1001 H HA 0.123 4.691 4.556 0.020 0.000 0.302 1001 H C 1.597 176.875 175.328 -0.083 0.000 1.075 1001 H CA 2.264 58.355 56.048 0.071 0.000 1.348 1001 H CB 0.148 29.987 29.762 0.128 0.000 1.393 1001 H HN 0.819 nan 8.280 nan 0.000 0.509 1002 R N -1.308 119.168 120.500 -0.041 0.000 3.840 1002 R HA -0.178 4.176 4.340 0.024 0.000 0.464 1002 R C -0.580 175.877 176.300 0.262 0.000 0.986 1002 R CA 1.047 56.978 56.100 -0.281 0.000 1.305 1002 R CB -1.799 28.139 30.300 -0.602 0.000 1.950 1002 R HN 0.453 nan 8.270 nan 0.000 0.526 1003 D N 0.015 120.693 120.400 0.462 0.000 2.996 1003 D HA 0.114 4.768 4.640 0.024 0.000 0.343 1003 D C -1.208 175.279 176.300 0.312 0.000 1.574 1003 D CA -0.375 53.818 54.000 0.323 0.000 0.773 1003 D CB 0.388 41.271 40.800 0.139 0.000 1.241 1003 D HN 0.038 nan 8.370 nan 0.000 0.469 1004 L N 1.727 123.143 121.223 0.322 0.000 2.407 1004 L HA 0.699 5.054 4.340 0.024 0.000 0.282 1004 L C -0.527 176.421 176.870 0.130 0.000 1.110 1004 L CA 0.113 54.988 54.840 0.059 0.000 0.863 1004 L CB 0.101 42.251 42.059 0.150 0.000 1.207 1004 L HN 0.167 nan 8.230 nan 0.000 0.454 1005 A N 3.888 126.686 122.820 -0.038 0.000 2.609 1005 A HA 0.745 5.079 4.320 0.024 0.000 0.291 1005 A C 0.644 178.233 177.584 0.008 0.000 1.096 1005 A CA -0.147 51.846 52.037 -0.072 0.000 0.684 1005 A CB 0.749 19.282 19.000 -0.777 0.000 1.282 1005 A HN 0.889 nan 8.150 nan 0.000 0.412 1006 A N 0.564 123.461 122.820 0.128 0.000 1.978 1006 A HA -0.153 4.181 4.320 0.024 0.000 0.220 1006 A C 1.912 179.497 177.584 0.002 0.000 1.170 1006 A CA 1.934 54.019 52.037 0.079 0.000 0.636 1006 A CB -0.634 18.447 19.000 0.136 0.000 0.810 1006 A HN 1.007 nan 8.150 nan 0.000 0.448 1007 R N -0.857 119.618 120.500 -0.042 0.000 2.241 1007 R HA -0.035 4.319 4.340 0.024 0.000 0.224 1007 R C 0.361 176.607 176.300 -0.090 0.000 1.101 1007 R CA 1.515 57.572 56.100 -0.071 0.000 0.995 1007 R CB -0.402 29.827 30.300 -0.119 0.000 0.870 1007 R HN 0.354 nan 8.270 nan 0.000 0.463 1008 N N 0.441 119.081 118.700 -0.099 0.000 2.187 1008 N HA 0.121 4.875 4.740 0.024 0.000 0.212 1008 N C -0.914 174.527 175.510 -0.115 0.000 1.152 1008 N CA 0.033 53.018 53.050 -0.109 0.000 0.872 1008 N CB 1.371 39.798 38.487 -0.101 0.000 1.025 1008 N HN -0.048 nan 8.380 nan 0.000 0.514 1009 V N 2.140 121.998 119.914 -0.094 0.000 2.370 1009 V HA 0.353 4.487 4.120 0.024 0.000 0.279 1009 V C 0.288 176.307 176.094 -0.125 0.000 1.029 1009 V CA -0.599 61.638 62.300 -0.105 0.000 0.870 1009 V CB 1.669 33.441 31.823 -0.085 0.000 0.984 1009 V HN 0.032 nan 8.190 nan 0.000 0.451 1010 L N 5.008 126.149 121.223 -0.136 0.000 2.343 1010 L HA 0.566 4.920 4.340 0.024 0.000 0.275 1010 L C -0.390 176.332 176.870 -0.245 0.000 1.056 1010 L CA -0.583 54.160 54.840 -0.161 0.000 0.804 1010 L CB 1.981 43.967 42.059 -0.120 0.000 1.203 1010 L HN 0.360 nan 8.230 nan 0.000 0.440 1011 V N 2.495 122.219 119.914 -0.317 0.000 2.347 1011 V HA 0.132 4.266 4.120 0.024 0.000 0.280 1011 V C 0.756 176.628 176.094 -0.371 0.000 1.021 1011 V CA -0.324 61.701 62.300 -0.458 0.000 0.847 1011 V CB 1.262 32.621 31.823 -0.773 0.000 0.990 1011 V HN 0.876 nan 8.190 nan 0.000 0.444 1012 E N 3.400 123.428 120.200 -0.286 0.000 2.051 1012 E HA -0.019 4.345 4.350 0.024 0.000 0.189 1012 E C 0.897 177.372 176.600 -0.210 0.000 0.979 1012 E CA 1.171 57.440 56.400 -0.219 0.000 0.803 1012 E CB 0.466 30.082 29.700 -0.140 0.000 0.761 1012 E HN 0.836 nan 8.360 nan 0.000 0.451 1013 S N -1.675 113.908 115.700 -0.195 0.000 2.752 1013 S HA 0.097 4.581 4.470 0.024 0.000 0.284 1013 S C 0.650 175.153 174.600 -0.162 0.000 1.189 1013 S CA -0.347 57.764 58.200 -0.148 0.000 0.835 1013 S CB 1.036 64.224 63.200 -0.019 0.000 1.192 1013 S HN 0.207 nan 8.310 nan 0.000 0.506 1014 E N 0.091 120.217 120.200 -0.123 0.000 2.219 1014 E HA -0.257 4.108 4.350 0.024 0.000 0.198 1014 E C 0.874 177.423 176.600 -0.085 0.000 0.998 1014 E CA 1.798 58.138 56.400 -0.100 0.000 0.818 1014 E CB -0.240 29.268 29.700 -0.320 0.000 0.741 1014 E HN 0.697 nan 8.360 nan 0.000 0.477 1015 H N -1.237 117.928 119.070 0.158 0.000 2.622 1015 H HA 0.237 4.807 4.556 0.023 0.000 0.269 1015 H C 0.221 175.660 175.328 0.185 0.000 0.977 1015 H CA 0.273 56.413 56.048 0.153 0.000 1.179 1015 H CB 0.671 30.473 29.762 0.067 0.000 1.458 1015 H HN 0.205 nan 8.280 nan 0.000 0.531 1016 Q N 1.364 121.285 119.800 0.202 0.000 2.309 1016 Q HA 0.471 4.825 4.340 0.024 0.000 0.273 1016 Q C -1.402 174.535 176.000 -0.106 0.000 1.040 1016 Q CA -0.738 55.117 55.803 0.087 0.000 0.834 1016 Q CB 2.638 31.405 28.738 0.049 0.000 1.345 1016 Q HN 0.065 nan 8.270 nan 0.000 0.414 1017 V N -0.392 119.436 119.914 -0.143 0.000 3.046 1017 V HA 0.795 4.929 4.120 0.024 0.000 0.316 1017 V C -1.244 174.780 176.094 -0.116 0.000 1.104 1017 V CA -0.779 61.373 62.300 -0.246 0.000 1.006 1017 V CB 2.130 33.704 31.823 -0.415 0.000 1.058 1017 V HN 0.818 nan 8.190 nan 0.000 0.440 1018 K N 2.054 122.386 120.400 -0.114 0.000 2.502 1018 K HA 0.604 4.939 4.320 0.024 0.000 0.257 1018 K C -1.401 175.175 176.600 -0.040 0.000 0.938 1018 K CA -0.781 55.481 56.287 -0.042 0.000 0.819 1018 K CB 2.851 35.336 32.500 -0.025 0.000 1.333 1018 K HN 0.679 nan 8.250 nan 0.000 0.434 1019 I N 1.294 121.865 120.570 0.002 0.000 2.598 1019 I HA 0.045 4.229 4.170 0.024 0.000 0.284 1019 I C 1.202 177.319 176.117 0.000 0.000 1.140 1019 I CA 0.578 61.850 61.300 -0.047 0.000 1.420 1019 I CB 0.589 38.567 38.000 -0.036 0.000 1.387 1019 I HN 0.944 nan 8.210 nan 0.000 0.553 1020 G N 3.968 112.705 108.800 -0.105 0.000 3.441 1020 G HA2 0.197 4.171 3.960 0.024 0.000 0.263 1020 G HA3 0.197 4.171 3.960 0.024 0.000 0.263 1020 G C -0.428 174.449 174.900 -0.038 0.000 1.014 1020 G CA 0.041 45.131 45.100 -0.017 0.000 0.833 1020 G HN 0.619 nan 8.290 nan 0.000 0.514 1021 D N -1.421 118.823 120.400 -0.260 0.000 2.717 1021 D HA 0.550 5.204 4.640 0.024 0.000 0.223 1021 D C -1.084 174.834 176.300 -0.638 0.000 1.240 1021 D CA -0.605 53.275 54.000 -0.201 0.000 0.801 1021 D CB 1.480 42.209 40.800 -0.118 0.000 1.556 1021 D HN -0.108 nan 8.370 nan 0.000 0.462 1022 F N 1.058 120.994 119.950 -0.024 0.000 2.802 1022 F HA 0.328 4.885 4.527 0.050 0.000 0.346 1022 F C 1.586 177.301 175.800 -0.142 0.000 1.229 1022 F CA -0.570 57.325 58.000 -0.174 0.000 1.142 1022 F CB 1.319 40.233 39.000 -0.143 0.000 1.146 1022 F HN 0.493 nan 8.300 nan 0.000 0.510 1023 G N 0.204 109.028 108.800 0.039 0.000 2.471 1023 G HA2 -0.073 3.901 3.960 0.024 0.000 0.219 1023 G HA3 -0.073 3.901 3.960 0.024 0.000 0.219 1023 G C 1.258 176.249 174.900 0.152 0.000 1.125 1023 G CA 0.645 45.861 45.100 0.193 0.000 0.775 1023 G HN 0.361 nan 8.290 nan 0.000 0.548 1024 L N 0.811 122.001 121.223 -0.056 0.000 2.693 1024 L HA 0.177 4.532 4.340 0.024 0.000 0.235 1024 L C 0.524 177.298 176.870 -0.159 0.000 1.127 1024 L CA -0.175 54.596 54.840 -0.115 0.000 0.914 1024 L CB 0.197 42.142 42.059 -0.191 0.000 1.193 1024 L HN -0.034 nan 8.230 nan 0.000 0.502 1025 T N 2.005 116.457 114.554 -0.170 0.000 2.916 1025 T HA 0.193 4.557 4.350 0.024 0.000 0.303 1025 T C 0.257 174.913 174.700 -0.074 0.000 1.025 1025 T CA 0.266 62.274 62.100 -0.153 0.000 1.142 1025 T CB 0.857 69.661 68.868 -0.107 0.000 0.947 1025 T HN 0.004 nan 8.240 nan 0.000 0.544 1026 K N 1.092 121.489 120.400 -0.006 0.000 2.435 1026 K HA 0.669 5.003 4.320 0.024 0.000 0.251 1026 K C -0.603 176.141 176.600 0.240 0.000 0.954 1026 K CA -0.857 55.471 56.287 0.068 0.000 0.820 1026 K CB 2.337 34.832 32.500 -0.009 0.000 1.292 1026 K HN 0.612 nan 8.250 nan 0.000 0.436 1027 A N 2.576 125.532 122.820 0.228 0.000 2.363 1027 A HA 0.466 4.800 4.320 0.024 0.000 0.270 1027 A C 0.099 177.689 177.584 0.010 0.000 1.121 1027 A CA -0.404 51.692 52.037 0.098 0.000 0.800 1027 A CB -0.187 18.817 19.000 0.006 0.000 1.052 1027 A HN 0.631 nan 8.150 nan 0.000 0.493 1028 I N 2.010 122.559 120.570 -0.034 0.000 2.342 1028 I HA 0.383 4.568 4.170 0.024 0.000 0.291 1028 I C 1.172 177.246 176.117 -0.071 0.000 1.010 1028 I CA -0.118 61.157 61.300 -0.041 0.000 1.308 1028 I CB 1.151 39.136 38.000 -0.025 0.000 1.400 1028 I HN 0.893 nan 8.210 nan 0.000 0.488 1029 E N 4.505 124.669 120.200 -0.059 0.000 2.415 1029 E HA 0.133 4.497 4.350 0.024 0.000 0.262 1029 E C 0.178 176.743 176.600 -0.059 0.000 1.038 1029 E CA -0.448 55.916 56.400 -0.059 0.000 0.921 1029 E CB -0.073 29.600 29.700 -0.046 0.000 0.950 1029 E HN 0.655 nan 8.360 nan 0.000 0.438 1030 T N 3.108 117.626 114.554 -0.060 0.000 2.891 1030 T HA 0.170 4.534 4.350 0.024 0.000 0.296 1030 T C 0.319 174.997 174.700 -0.036 0.000 1.025 1030 T CA 0.852 62.921 62.100 -0.050 0.000 1.149 1030 T CB 0.088 68.928 68.868 -0.047 0.000 1.007 1030 T HN 0.747 nan 8.240 nan 0.000 0.528 1031 D N -0.342 120.040 120.400 -0.029 0.000 2.837 1031 D HA -0.127 4.528 4.640 0.024 0.000 0.195 1031 D C 0.306 176.595 176.300 -0.019 0.000 1.033 1031 D CA 1.362 55.351 54.000 -0.019 0.000 1.021 1031 D CB -0.312 40.478 40.800 -0.016 0.000 1.101 1031 D HN 0.440 nan 8.370 nan 0.000 0.431 1032 K N 1.162 121.543 120.400 -0.031 0.000 2.098 1032 K HA 0.451 4.785 4.320 0.024 0.000 0.257 1032 K C 0.893 177.465 176.600 -0.046 0.000 0.999 1032 K CA -0.115 56.147 56.287 -0.043 0.000 0.924 1032 K CB 1.361 33.826 32.500 -0.058 0.000 1.028 1032 K HN 0.167 nan 8.250 nan 0.000 0.466 1037 V N 4.193 124.116 119.914 0.014 0.000 2.498 1037 V HA 0.287 4.421 4.120 0.024 0.000 0.279 1037 V C 0.830 176.935 176.094 0.017 0.000 1.048 1037 V CA -0.056 62.254 62.300 0.017 0.000 0.967 1037 V CB 1.540 33.383 31.823 0.032 0.000 0.988 1037 V HN 0.760 nan 8.190 nan 0.000 0.473 1038 K N 1.901 122.309 120.400 0.013 0.000 2.276 1038 K HA 0.143 4.477 4.320 0.024 0.000 0.198 1038 K C 0.383 176.995 176.600 0.020 0.000 1.052 1038 K CA 0.269 56.564 56.287 0.013 0.000 0.984 1038 K CB 0.194 32.699 32.500 0.007 0.000 0.836 1038 K HN 0.608 nan 8.250 nan 0.000 0.490 1039 D N 0.664 121.079 120.400 0.025 0.000 2.464 1039 D HA 0.113 4.767 4.640 0.024 0.000 0.243 1039 D C -0.973 175.347 176.300 0.034 0.000 1.104 1039 D CA -0.283 53.736 54.000 0.033 0.000 0.883 1039 D CB 0.766 41.593 40.800 0.044 0.000 1.050 1039 D HN -0.044 nan 8.370 nan 0.000 0.524 1040 D N 1.791 122.212 120.400 0.035 0.000 2.328 1040 D HA 0.091 4.745 4.640 0.024 0.000 0.221 1040 D C 1.674 177.979 176.300 0.010 0.000 1.072 1040 D CA 0.009 54.035 54.000 0.043 0.000 0.850 1040 D CB 0.376 41.211 40.800 0.058 0.000 0.922 1040 D HN 0.251 nan 8.370 nan 0.000 0.516 1041 R N 0.462 120.963 120.500 0.001 0.000 2.193 1041 R HA -0.081 4.273 4.340 0.024 0.000 0.229 1041 R C 0.343 176.609 176.300 -0.058 0.000 1.110 1041 R CA 1.083 57.175 56.100 -0.013 0.000 0.988 1041 R CB -0.043 30.264 30.300 0.012 0.000 0.871 1041 R HN 0.269 nan 8.270 nan 0.000 0.458 1042 D N -0.795 119.534 120.400 -0.118 0.000 2.349 1042 D HA 0.044 4.698 4.640 0.024 0.000 0.214 1042 D C -0.294 175.880 176.300 -0.209 0.000 1.063 1042 D CA 0.070 53.933 54.000 -0.228 0.000 0.847 1042 D CB 0.551 41.013 40.800 -0.564 0.000 0.933 1042 D HN -0.140 nan 8.370 nan 0.000 0.513 1043 S N 2.621 118.232 115.700 -0.149 0.000 2.516 1043 S HA 0.165 4.650 4.470 0.024 0.000 0.282 1043 S C -2.114 172.275 174.600 -0.352 0.000 1.286 1043 S CA -0.887 57.179 58.200 -0.223 0.000 1.066 1043 S CB 0.647 63.801 63.200 -0.077 0.000 0.884 1043 S HN 0.149 nan 8.310 nan 0.000 0.491 1044 P HA 0.101 nan 4.420 nan 0.000 0.252 1044 P C 1.051 178.123 177.300 -0.381 0.000 1.727 1044 P CA -0.297 62.625 63.100 -0.298 0.000 1.134 1044 P CB -0.040 31.503 31.700 -0.261 0.000 1.876 1045 V N -1.021 118.681 119.914 -0.352 0.000 2.568 1045 V HA -0.206 3.928 4.120 0.024 0.000 0.253 1045 V C 1.584 177.503 176.094 -0.291 0.000 1.072 1045 V CA 1.283 63.335 62.300 -0.413 0.000 1.084 1045 V CB -1.829 29.715 31.823 -0.464 0.000 0.676 1045 V HN 0.106 nan 8.190 nan 0.000 0.469 1046 F N -1.349 118.698 119.950 0.162 0.000 2.748 1046 F HA 0.206 4.747 4.527 0.023 0.000 0.299 1046 F C 1.988 177.857 175.800 0.116 0.000 1.154 1046 F CA 0.578 58.627 58.000 0.083 0.000 1.446 1046 F CB -0.108 38.958 39.000 0.111 0.000 1.112 1046 F HN 0.217 nan 8.300 nan 0.000 0.584 1047 W N -1.448 120.009 121.300 0.261 0.000 3.220 1047 W HA 0.124 4.798 4.660 0.024 0.000 0.328 1047 W C -0.280 176.604 176.519 0.609 0.000 1.205 1047 W CA -0.093 57.503 57.345 0.418 0.000 1.773 1047 W CB 0.178 29.847 29.460 0.349 0.000 1.086 1047 W HN -0.190 nan 8.180 nan 0.000 0.622 1048 Y N 0.870 121.354 120.300 0.308 0.000 2.361 1048 Y HA 0.514 5.078 4.550 0.023 0.000 0.332 1048 Y C 0.704 176.235 175.900 -0.616 0.000 1.101 1048 Y CA -1.966 56.137 58.100 0.005 0.000 1.137 1048 Y CB 0.646 39.092 38.460 -0.022 0.000 1.207 1048 Y HN -0.246 nan 8.280 nan 0.000 0.463 1049 A N 5.179 127.461 122.820 -0.898 0.000 2.346 1049 A HA 0.347 4.681 4.320 0.024 0.000 0.252 1049 A C -1.669 175.281 177.584 -1.056 0.000 1.089 1049 A CA -1.191 49.832 52.037 -1.690 0.000 0.797 1049 A CB -0.083 18.246 19.000 -1.119 0.000 1.047 1049 A HN 0.588 nan 8.150 nan 0.000 0.494 1050 P HA -0.196 nan 4.420 nan 0.000 0.216 1050 P C 1.317 178.298 177.300 -0.533 0.000 1.150 1050 P CA 1.624 64.235 63.100 -0.815 0.000 0.837 1050 P CB 0.074 30.995 31.700 -1.298 0.000 0.786 1051 E N -0.354 119.528 120.200 -0.530 0.000 2.153 1051 E HA -0.165 4.200 4.350 0.024 0.000 0.194 1051 E C 1.641 178.115 176.600 -0.210 0.000 0.988 1051 E CA 1.409 57.635 56.400 -0.290 0.000 0.811 1051 E CB -1.572 27.993 29.700 -0.225 0.000 0.746 1051 E HN 0.252 nan 8.360 nan 0.000 0.466 1052 C N 1.054 120.169 119.300 -0.308 0.000 2.466 1052 C HA 0.091 4.565 4.460 0.024 0.000 0.278 1052 C C 2.929 177.871 174.990 -0.081 0.000 1.288 1052 C CA 0.232 59.121 59.018 -0.215 0.000 1.722 1052 C CB -1.085 26.379 27.740 -0.459 0.000 2.017 1052 C HN 0.332 nan 8.230 nan 0.000 0.488 1053 L N 0.168 121.317 121.223 -0.124 0.000 2.044 1053 L HA -0.103 4.251 4.340 0.024 0.000 0.205 1053 L C 2.662 179.489 176.870 -0.072 0.000 1.075 1053 L CA 1.542 56.337 54.840 -0.076 0.000 0.747 1053 L CB -0.556 41.414 42.059 -0.148 0.000 0.903 1053 L HN 0.313 nan 8.230 nan 0.000 0.435 1054 M N -1.083 118.458 119.600 -0.098 0.000 2.236 1054 M HA -0.122 4.372 4.480 0.024 0.000 0.266 1054 M C 1.381 177.662 176.300 -0.032 0.000 1.070 1054 M CA 1.613 56.880 55.300 -0.057 0.000 1.137 1054 M CB 0.074 32.645 32.600 -0.049 0.000 1.378 1054 M HN 0.230 nan 8.290 nan 0.000 0.426 1055 Q N -1.222 118.558 119.800 -0.034 0.000 2.140 1055 Q HA 0.253 4.607 4.340 0.024 0.000 0.227 1055 Q C 0.231 176.231 176.000 -0.000 0.000 0.798 1055 Q CA -0.119 55.678 55.803 -0.010 0.000 0.987 1055 Q CB 1.063 29.802 28.738 0.002 0.000 1.161 1055 Q HN 0.234 nan 8.270 nan 0.000 0.480 1056 S N 0.857 116.558 115.700 0.003 0.000 3.473 1056 S HA -0.205 4.279 4.470 0.024 0.000 0.339 1056 S C -0.180 174.439 174.600 0.031 0.000 1.148 1056 S CA 1.101 59.318 58.200 0.028 0.000 0.969 1056 S CB -1.151 62.070 63.200 0.034 0.000 0.936 1056 S HN 0.361 nan 8.310 nan 0.000 0.530 1057 K N 0.158 120.568 120.400 0.016 0.000 2.201 1057 K HA 0.598 4.932 4.320 0.024 0.000 0.278 1057 K C -0.635 175.988 176.600 0.038 0.000 1.027 1057 K CA -0.241 56.047 56.287 0.002 0.000 0.909 1057 K CB 0.859 33.364 32.500 0.009 0.000 1.062 1057 K HN 0.221 nan 8.250 nan 0.000 0.465 1058 F N 3.365 123.229 119.950 -0.144 0.000 2.499 1058 F HA 0.329 4.869 4.527 0.023 0.000 0.333 1058 F C -1.061 174.687 175.800 -0.087 0.000 1.138 1058 F CA -0.590 57.366 58.000 -0.074 0.000 0.945 1058 F CB 0.833 39.772 39.000 -0.102 0.000 1.181 1058 F HN 0.470 nan 8.300 nan 0.000 0.435 1059 Y N 4.925 125.154 120.300 -0.119 0.000 2.534 1059 Y HA 0.366 4.931 4.550 0.024 0.000 0.329 1059 Y C 1.305 177.254 175.900 0.080 0.000 1.154 1059 Y CA -0.931 57.166 58.100 -0.005 0.000 1.192 1059 Y CB 1.132 39.536 38.460 -0.093 0.000 1.275 1059 Y HN 0.458 nan 8.280 nan 0.000 0.491 1060 I N 0.685 121.437 120.570 0.304 0.000 2.248 1060 I HA -0.362 3.822 4.170 0.024 0.000 0.248 1060 I C 2.240 178.485 176.117 0.213 0.000 1.107 1060 I CA 1.712 63.191 61.300 0.299 0.000 1.373 1060 I CB -0.401 37.747 38.000 0.246 0.000 1.055 1060 I HN 0.814 nan 8.210 nan 0.000 0.418 1061 A N -0.199 122.692 122.820 0.118 0.000 2.070 1061 A HA -0.156 4.178 4.320 0.024 0.000 0.220 1061 A C 2.422 179.987 177.584 -0.032 0.000 1.159 1061 A CA 1.868 53.901 52.037 -0.007 0.000 0.656 1061 A CB -0.484 18.462 19.000 -0.089 0.000 0.800 1061 A HN 0.415 nan 8.150 nan 0.000 0.453 1062 S N 0.116 115.732 115.700 -0.140 0.000 2.387 1062 S HA -0.105 4.379 4.470 0.024 0.000 0.226 1062 S C 1.455 176.034 174.600 -0.036 0.000 1.026 1062 S CA 1.126 59.070 58.200 -0.426 0.000 0.972 1062 S CB -0.279 62.046 63.200 -1.458 0.000 0.814 1062 S HN 0.586 nan 8.310 nan 0.000 0.477 1063 D N 1.218 121.786 120.400 0.281 0.000 2.178 1063 D HA -0.015 4.639 4.640 0.024 0.000 0.202 1063 D C 1.983 178.612 176.300 0.549 0.000 0.974 1063 D CA 0.487 54.850 54.000 0.605 0.000 0.841 1063 D CB -0.298 40.941 40.800 0.732 0.000 0.953 1063 D HN 0.164 nan 8.370 nan 0.000 0.478 1064 V N 0.884 120.916 119.914 0.197 0.000 2.287 1064 V HA -0.218 3.916 4.120 0.024 0.000 0.248 1064 V C 2.234 178.486 176.094 0.264 0.000 1.053 1064 V CA 1.419 63.663 62.300 -0.093 0.000 1.027 1064 V CB -0.514 31.104 31.823 -0.342 0.000 0.646 1064 V HN 0.396 nan 8.190 nan 0.000 0.447 1065 W N 1.203 122.589 121.300 0.143 0.000 2.317 1065 W HA -0.264 4.409 4.660 0.021 0.000 0.318 1065 W C 2.598 179.382 176.519 0.442 0.000 1.227 1065 W CA 2.499 60.025 57.345 0.301 0.000 1.269 1065 W CB -0.722 28.843 29.460 0.176 0.000 1.155 1065 W HN 0.336 nan 8.180 nan 0.000 0.484 1066 S N 0.614 116.788 115.700 0.791 0.000 2.383 1066 S HA -0.249 4.236 4.470 0.024 0.000 0.229 1066 S C 1.545 176.514 174.600 0.614 0.000 1.030 1066 S CA 1.676 60.342 58.200 0.777 0.000 1.002 1066 S CB -1.097 62.568 63.200 0.775 0.000 0.829 1066 S HN 0.360 nan 8.310 nan 0.000 0.467 1067 F N 2.711 122.936 119.950 0.459 0.000 2.134 1067 F HA -0.034 4.508 4.527 0.026 0.000 0.299 1067 F C 2.272 178.226 175.800 0.256 0.000 1.097 1067 F CA 1.292 59.519 58.000 0.379 0.000 1.264 1067 F CB -1.095 38.194 39.000 0.481 0.000 1.001 1067 F HN 0.199 nan 8.300 nan 0.000 0.479 1068 G N 0.278 109.023 108.800 -0.092 0.000 2.469 1068 G HA2 -0.266 3.709 3.960 0.024 0.000 0.219 1068 G HA3 -0.266 3.709 3.960 0.024 0.000 0.219 1068 G C 1.728 176.609 174.900 -0.032 0.000 1.150 1068 G CA 1.490 46.331 45.100 -0.432 0.000 0.763 1068 G HN 0.378 nan 8.290 nan 0.000 0.561 1069 V N 0.767 120.879 119.914 0.330 0.000 2.358 1069 V HA -0.166 3.968 4.120 0.024 0.000 0.246 1069 V C 3.119 179.327 176.094 0.189 0.000 1.047 1069 V CA 2.284 64.748 62.300 0.274 0.000 1.035 1069 V CB -0.973 30.882 31.823 0.053 0.000 0.658 1069 V HN 0.387 nan 8.190 nan 0.000 0.452 1070 T N 0.629 115.311 114.554 0.214 0.000 2.746 1070 T HA -0.202 4.162 4.350 0.024 0.000 0.267 1070 T C 1.925 176.609 174.700 -0.027 0.000 1.039 1070 T CA 1.839 64.051 62.100 0.186 0.000 1.142 1070 T CB -0.381 68.601 68.868 0.191 0.000 0.866 1070 T HN 0.296 nan 8.240 nan 0.000 0.444 1071 L N 0.955 121.979 121.223 -0.332 0.000 2.043 1071 L HA -0.167 4.187 4.340 0.024 0.000 0.212 1071 L C 2.341 179.153 176.870 -0.097 0.000 1.075 1071 L CA 1.909 56.555 54.840 -0.322 0.000 0.752 1071 L CB -0.809 40.913 42.059 -0.561 0.000 0.891 1071 L HN 0.386 nan 8.230 nan 0.000 0.432 1072 H N 0.014 119.041 119.070 -0.072 0.000 2.290 1072 H HA -0.193 4.377 4.556 0.023 0.000 0.298 1072 H C 2.067 177.397 175.328 0.003 0.000 1.087 1072 H CA 2.312 58.371 56.048 0.018 0.000 1.291 1072 H CB 0.147 29.979 29.762 0.117 0.000 1.369 1072 H HN 0.538 nan 8.280 nan 0.000 0.492 1073 E N 0.058 120.372 120.200 0.189 0.000 2.070 1073 E HA -0.196 4.168 4.350 0.024 0.000 0.197 1073 E C 2.408 179.028 176.600 0.033 0.000 1.004 1073 E CA 1.170 57.660 56.400 0.150 0.000 0.805 1073 E CB -0.186 29.654 29.700 0.232 0.000 0.744 1073 E HN 0.247 nan 8.360 nan 0.000 0.451 1074 L N 1.096 122.314 121.223 -0.008 0.000 2.012 1074 L HA -0.178 4.176 4.340 0.024 0.000 0.210 1074 L C 2.051 178.775 176.870 -0.243 0.000 1.073 1074 L CA 1.646 56.440 54.840 -0.076 0.000 0.748 1074 L CB -0.405 41.632 42.059 -0.038 0.000 0.891 1074 L HN 0.101 nan 8.230 nan 0.000 0.431 1075 L N -0.616 120.470 121.223 -0.228 0.000 2.275 1075 L HA -0.106 4.248 4.340 0.024 0.000 0.215 1075 L C 1.934 178.651 176.870 -0.255 0.000 1.119 1075 L CA 1.368 56.036 54.840 -0.287 0.000 0.790 1075 L CB -0.957 40.969 42.059 -0.222 0.000 0.919 1075 L HN 0.536 nan 8.230 nan 0.000 0.443 1076 T N -5.526 108.927 114.554 -0.168 0.000 3.163 1076 T HA 0.023 4.387 4.350 0.024 0.000 0.252 1076 T C 0.410 175.211 174.700 0.168 0.000 1.056 1076 T CA -0.410 61.687 62.100 -0.005 0.000 0.947 1076 T CB -0.370 68.485 68.868 -0.021 0.000 1.016 1076 T HN 0.270 nan 8.240 nan 0.000 0.554 1077 Y N -0.461 119.839 120.300 0.001 0.000 3.721 1077 Y HA -0.301 4.264 4.550 0.024 0.000 0.218 1077 Y C 1.419 177.340 175.900 0.036 0.000 1.188 1077 Y CA 0.005 58.117 58.100 0.021 0.000 1.607 1077 Y CB -2.856 35.602 38.460 -0.004 0.000 1.496 1077 Y HN 0.522 nan 8.280 nan 0.000 0.626 1078 C N -0.162 119.223 119.300 0.141 0.000 4.331 1078 C HA -0.277 4.197 4.460 0.024 0.000 0.293 1078 C C 0.973 176.036 174.990 0.121 0.000 1.436 1078 C CA 0.446 59.545 59.018 0.136 0.000 1.993 1078 C CB -2.027 25.793 27.740 0.132 0.000 1.266 1078 C HN 0.783 nan 8.230 nan 0.000 0.795 1079 D N 0.694 121.163 120.400 0.115 0.000 2.531 1079 D HA 0.234 4.888 4.640 0.024 0.000 0.239 1079 D C 1.304 177.646 176.300 0.069 0.000 1.144 1079 D CA 0.994 55.041 54.000 0.079 0.000 0.869 1079 D CB 0.918 41.757 40.800 0.065 0.000 1.160 1079 D HN 0.600 nan 8.370 nan 0.000 0.484 1080 S N 2.579 118.311 115.700 0.054 0.000 2.399 1080 S HA -0.205 4.279 4.470 0.024 0.000 0.231 1080 S C 1.122 175.740 174.600 0.031 0.000 1.022 1080 S CA 0.947 59.177 58.200 0.050 0.000 0.983 1080 S CB -0.044 63.179 63.200 0.039 0.000 0.803 1080 S HN 0.625 nan 8.310 nan 0.000 0.480 1081 D N 1.097 121.509 120.400 0.020 0.000 2.363 1081 D HA 0.124 4.778 4.640 0.024 0.000 0.220 1081 D C 0.814 177.111 176.300 -0.004 0.000 0.994 1081 D CA 0.510 54.511 54.000 0.001 0.000 0.890 1081 D CB 0.029 40.827 40.800 -0.002 0.000 0.906 1081 D HN 0.429 nan 8.370 nan 0.000 0.530 1082 S N 0.019 115.729 115.700 0.017 0.000 2.593 1082 S HA 0.026 4.510 4.470 0.024 0.000 0.236 1082 S C 0.689 175.305 174.600 0.028 0.000 0.991 1082 S CA -0.435 57.781 58.200 0.027 0.000 0.963 1082 S CB 0.574 63.811 63.200 0.063 0.000 0.865 1082 S HN 0.237 nan 8.310 nan 0.000 0.488 1083 S N 2.420 118.130 115.700 0.015 0.000 2.568 1083 S HA 0.181 4.665 4.470 0.024 0.000 0.282 1083 S C -1.765 172.750 174.600 -0.143 0.000 1.338 1083 S CA -0.788 57.424 58.200 0.020 0.000 1.045 1083 S CB 0.764 64.024 63.200 0.100 0.000 0.873 1083 S HN -0.048 nan 8.310 nan 0.000 0.516 1084 P HA -0.202 nan 4.420 nan 0.000 0.216 1084 P C 1.660 178.743 177.300 -0.363 0.000 1.154 1084 P CA 1.472 64.275 63.100 -0.495 0.000 0.865 1084 P CB -0.047 31.075 31.700 -0.964 0.000 0.789 1085 M N -0.926 118.474 119.600 -0.332 0.000 2.067 1085 M HA -0.158 4.336 4.480 0.024 0.000 0.260 1085 M C 1.984 177.989 176.300 -0.492 0.000 1.069 1085 M CA 2.317 57.266 55.300 -0.585 0.000 1.117 1085 M CB -0.514 31.988 32.600 -0.165 0.000 1.334 1085 M HN -0.110 nan 8.290 nan 0.000 0.407 1086 A N 0.595 123.270 122.820 -0.241 0.000 1.902 1086 A HA -0.137 4.197 4.320 0.024 0.000 0.217 1086 A C 2.001 179.469 177.584 -0.193 0.000 1.181 1086 A CA 1.531 53.464 52.037 -0.173 0.000 0.623 1086 A CB -1.023 17.923 19.000 -0.090 0.000 0.818 1086 A HN 0.609 nan 8.150 nan 0.000 0.443 1087 L N -2.246 118.830 121.223 -0.246 0.000 2.027 1087 L HA -0.137 4.217 4.340 0.024 0.000 0.206 1087 L C 2.532 179.236 176.870 -0.277 0.000 1.074 1087 L CA 1.398 56.066 54.840 -0.286 0.000 0.745 1087 L CB -0.639 41.175 42.059 -0.409 0.000 0.898 1087 L HN 0.405 nan 8.230 nan 0.000 0.433 1088 F N -0.070 119.718 119.950 -0.269 0.000 2.186 1088 F HA -0.192 4.348 4.527 0.023 0.000 0.299 1088 F C 2.394 178.128 175.800 -0.110 0.000 1.090 1088 F CA 0.797 58.703 58.000 -0.157 0.000 1.307 1088 F CB -0.164 38.816 39.000 -0.033 0.000 1.019 1088 F HN -0.038 nan 8.300 nan 0.000 0.489 1089 L N -0.284 120.897 121.223 -0.069 0.000 2.079 1089 L HA -0.257 4.097 4.340 0.024 0.000 0.210 1089 L C 2.272 179.162 176.870 0.033 0.000 1.081 1089 L CA 1.267 56.100 54.840 -0.011 0.000 0.752 1089 L CB -0.456 41.541 42.059 -0.103 0.000 0.896 1089 L HN 0.009 nan 8.230 nan 0.000 0.433 1090 K N -0.477 119.916 120.400 -0.012 0.000 2.147 1090 K HA -0.093 4.241 4.320 0.024 0.000 0.205 1090 K C 2.005 178.623 176.600 0.030 0.000 1.049 1090 K CA 1.392 57.677 56.287 -0.003 0.000 0.936 1090 K CB -0.074 32.402 32.500 -0.040 0.000 0.722 1090 K HN 0.246 nan 8.250 nan 0.000 0.446 1091 M N -0.518 119.117 119.600 0.057 0.000 2.287 1091 M HA 0.053 4.547 4.480 0.024 0.000 0.266 1091 M C 1.826 178.199 176.300 0.122 0.000 1.079 1091 M CA 1.166 56.518 55.300 0.086 0.000 1.146 1091 M CB 0.015 32.690 32.600 0.125 0.000 1.374 1091 M HN 0.143 nan 8.290 nan 0.000 0.435 1092 I N -3.138 117.532 120.570 0.166 0.000 4.070 1092 I HA 0.487 4.671 4.170 0.024 0.000 0.328 1092 I C 0.561 176.856 176.117 0.297 0.000 1.298 1092 I CA 0.021 61.431 61.300 0.184 0.000 1.173 1092 I CB 0.161 38.266 38.000 0.175 0.000 1.051 1092 I HN 0.245 nan 8.210 nan 0.000 0.409 1093 G N 3.000 111.939 108.800 0.232 0.000 2.788 1093 G HA2 -0.101 3.874 3.960 0.024 0.000 0.686 1093 G HA3 -0.101 3.874 3.960 0.024 0.000 0.686 1093 G C -2.565 172.398 174.900 0.106 0.000 1.147 1093 G CA -0.157 45.041 45.100 0.164 0.000 0.755 1093 G HN 0.127 nan 8.290 nan 0.000 0.634 1094 P HA 0.137 nan 4.420 nan 0.000 0.257 1094 P C 0.990 178.263 177.300 -0.045 0.000 1.241 1094 P CA 1.305 64.405 63.100 0.000 0.000 0.816 1094 P CB 0.445 32.137 31.700 -0.012 0.000 1.150 1095 T N -4.319 110.119 114.554 -0.192 0.000 3.355 1095 T HA 0.232 4.596 4.350 0.024 0.000 0.276 1095 T C 0.739 175.320 174.700 -0.199 0.000 1.003 1095 T CA -0.335 61.671 62.100 -0.156 0.000 0.943 1095 T CB -1.054 67.734 68.868 -0.133 0.000 1.158 1095 T HN 0.070 nan 8.240 nan 0.000 0.513 1096 H N 1.059 120.158 119.070 0.048 0.000 2.539 1096 H HA 0.281 4.851 4.556 0.023 0.000 0.267 1096 H C 2.085 177.434 175.328 0.035 0.000 0.982 1096 H CA 0.537 56.610 56.048 0.040 0.000 1.146 1096 H CB -0.077 29.712 29.762 0.044 0.000 1.382 1096 H HN 0.699 nan 8.280 nan 0.000 0.577 1097 G N 1.756 110.627 108.800 0.117 0.000 2.651 1097 G HA2 -0.418 3.556 3.960 0.024 0.000 0.315 1097 G HA3 -0.418 3.556 3.960 0.024 0.000 0.315 1097 G C 1.003 175.951 174.900 0.080 0.000 1.258 1097 G CA 0.748 45.897 45.100 0.081 0.000 1.002 1097 G HN 0.472 nan 8.290 nan 0.000 0.551 1098 Q N -0.382 119.452 119.800 0.056 0.000 2.500 1098 Q HA 0.155 4.509 4.340 0.024 0.000 0.213 1098 Q C 2.339 178.358 176.000 0.032 0.000 0.974 1098 Q CA 1.189 57.014 55.803 0.037 0.000 0.918 1098 Q CB -0.039 28.714 28.738 0.026 0.000 0.980 1098 Q HN 0.469 nan 8.270 nan 0.000 0.505 1099 M N -0.952 118.682 119.600 0.058 0.000 2.495 1099 M HA 0.023 4.517 4.480 0.024 0.000 0.237 1099 M C 1.581 177.888 176.300 0.013 0.000 1.131 1099 M CA 0.771 56.088 55.300 0.028 0.000 1.032 1099 M CB 0.133 32.752 32.600 0.032 0.000 1.513 1099 M HN 0.007 nan 8.290 nan 0.000 0.488 1100 T N -0.228 114.365 114.554 0.065 0.000 2.607 1100 T HA -0.158 4.206 4.350 0.024 0.000 0.267 1100 T C 1.902 176.579 174.700 -0.038 0.000 1.049 1100 T CA 1.858 64.001 62.100 0.070 0.000 1.162 1100 T CB -0.361 68.572 68.868 0.108 0.000 0.863 1100 T HN 0.173 nan 8.240 nan 0.000 0.424 1101 V N 1.458 121.319 119.914 -0.090 0.000 2.407 1101 V HA -0.200 3.934 4.120 0.024 0.000 0.248 1101 V C 2.770 178.796 176.094 -0.112 0.000 1.055 1101 V CA 2.112 64.324 62.300 -0.147 0.000 1.049 1101 V CB -1.190 30.552 31.823 -0.136 0.000 0.662 1101 V HN 0.581 nan 8.190 nan 0.000 0.455 1102 T N 0.126 114.633 114.554 -0.078 0.000 2.720 1102 T HA -0.196 4.169 4.350 0.024 0.000 0.268 1102 T C 2.000 176.651 174.700 -0.082 0.000 1.037 1102 T CA 1.438 63.496 62.100 -0.070 0.000 1.144 1102 T CB -0.238 68.597 68.868 -0.056 0.000 0.864 1102 T HN 0.471 nan 8.240 nan 0.000 0.444 1103 R N 0.536 120.972 120.500 -0.107 0.000 2.090 1103 R HA 0.098 4.452 4.340 0.024 0.000 0.228 1103 R C 2.420 178.683 176.300 -0.061 0.000 1.110 1103 R CA 0.680 56.710 56.100 -0.116 0.000 0.973 1103 R CB -1.026 29.150 30.300 -0.207 0.000 0.869 1103 R HN 0.296 nan 8.270 nan 0.000 0.440 1104 L N 1.391 122.569 121.223 -0.074 0.000 2.012 1104 L HA -0.153 4.201 4.340 0.024 0.000 0.210 1104 L C 2.249 179.050 176.870 -0.115 0.000 1.073 1104 L CA 1.563 56.329 54.840 -0.122 0.000 0.748 1104 L CB -0.503 41.403 42.059 -0.256 0.000 0.891 1104 L HN -0.128 nan 8.230 nan 0.000 0.431 1105 V N 0.369 120.222 119.914 -0.102 0.000 2.295 1105 V HA -0.305 3.830 4.120 0.024 0.000 0.246 1105 V C 2.429 178.535 176.094 0.021 0.000 1.049 1105 V CA 1.904 64.175 62.300 -0.047 0.000 1.024 1105 V CB -0.959 30.837 31.823 -0.044 0.000 0.648 1105 V HN 0.527 nan 8.190 nan 0.000 0.447 1106 N N 0.139 118.836 118.700 -0.005 0.000 2.069 1106 N HA -0.167 4.587 4.740 0.024 0.000 0.191 1106 N C 1.925 177.451 175.510 0.028 0.000 1.031 1106 N CA 2.106 55.158 53.050 0.003 0.000 0.852 1106 N CB -0.899 37.575 38.487 -0.021 0.000 1.018 1106 N HN 0.436 nan 8.380 nan 0.000 0.423 1107 T N 1.972 116.547 114.554 0.035 0.000 2.684 1107 T HA -0.045 4.319 4.350 0.024 0.000 0.267 1107 T C 2.093 176.862 174.700 0.114 0.000 1.036 1107 T CA 0.810 62.955 62.100 0.075 0.000 1.148 1107 T CB -0.284 68.648 68.868 0.107 0.000 0.863 1107 T HN 0.146 nan 8.240 nan 0.000 0.436 1108 L N 0.234 121.534 121.223 0.128 0.000 2.056 1108 L HA -0.077 4.277 4.340 0.024 0.000 0.207 1108 L C 2.639 179.690 176.870 0.302 0.000 1.078 1108 L CA 1.371 56.353 54.840 0.237 0.000 0.749 1108 L CB -0.448 41.728 42.059 0.196 0.000 0.901 1108 L HN 0.201 nan 8.230 nan 0.000 0.433 1109 K N 0.222 120.753 120.400 0.218 0.000 2.152 1109 K HA -0.200 4.134 4.320 0.024 0.000 0.206 1109 K C 1.809 178.361 176.600 -0.080 0.000 1.048 1109 K CA 1.372 57.622 56.287 -0.060 0.000 0.933 1109 K CB -0.069 32.377 32.500 -0.091 0.000 0.721 1109 K HN 0.351 nan 8.250 nan 0.000 0.447 1110 E N -0.794 119.410 120.200 0.007 0.000 2.478 1110 E HA -0.039 4.325 4.350 0.024 0.000 0.198 1110 E C 0.826 177.447 176.600 0.035 0.000 1.046 1110 E CA 0.420 56.825 56.400 0.008 0.000 0.870 1110 E CB 0.249 29.964 29.700 0.025 0.000 0.818 1110 E HN 0.515 nan 8.360 nan 0.000 0.527 1111 G N 1.726 110.574 108.800 0.080 0.000 2.157 1111 G HA2 -0.284 3.690 3.960 0.024 0.000 0.239 1111 G HA3 -0.284 3.690 3.960 0.024 0.000 0.239 1111 G C 0.041 175.014 174.900 0.123 0.000 0.982 1111 G CA -0.091 45.075 45.100 0.110 0.000 0.650 1111 G HN 0.143 nan 8.290 nan 0.000 0.527 1112 K N 0.470 120.945 120.400 0.124 0.000 2.237 1112 K HA 0.628 4.962 4.320 0.024 0.000 0.270 1112 K C 0.611 177.286 176.600 0.126 0.000 1.015 1112 K CA -0.143 56.213 56.287 0.115 0.000 0.949 1112 K CB 0.545 33.112 32.500 0.113 0.000 0.976 1112 K HN 0.151 nan 8.250 nan 0.000 0.472 1113 R N 1.423 121.953 120.500 0.050 0.000 2.855 1113 R HA 0.381 4.735 4.340 0.024 0.000 0.266 1113 R C -0.475 175.681 176.300 -0.239 0.000 1.034 1113 R CA -1.065 54.967 56.100 -0.113 0.000 0.944 1113 R CB 0.488 30.740 30.300 -0.081 0.000 1.219 1113 R HN 0.457 nan 8.270 nan 0.000 0.474 1114 L N 3.742 124.626 121.223 -0.564 0.000 2.525 1114 L HA 0.119 4.473 4.340 0.024 0.000 0.278 1114 L C -1.518 175.356 176.870 0.005 0.000 1.218 1114 L CA -1.044 53.489 54.840 -0.511 0.000 0.878 1114 L CB -0.044 41.481 42.059 -0.889 0.000 1.127 1114 L HN 0.238 nan 8.230 nan 0.000 0.492 1115 P HA -0.002 nan 4.420 nan 0.000 0.276 1115 P C -0.598 176.738 177.300 0.059 0.000 1.261 1115 P CA -0.758 62.382 63.100 0.066 0.000 0.800 1115 P CB 0.789 32.475 31.700 -0.024 0.000 1.066 1116 C N 2.630 121.638 119.300 -0.488 0.000 2.648 1116 C HA 0.185 4.659 4.460 0.024 0.000 0.406 1116 C C -1.937 172.882 174.990 -0.285 0.000 1.406 1116 C CA -1.027 57.543 59.018 -0.747 0.000 1.610 1116 C CB -1.703 25.407 27.740 -1.049 0.000 2.451 1116 C HN 0.395 nan 8.230 nan 0.000 0.608 1117 P HA 0.210 nan 4.420 nan 0.000 0.269 1117 P C -2.374 174.844 177.300 -0.137 0.000 1.209 1117 P CA -0.727 62.256 63.100 -0.195 0.000 0.776 1117 P CB 0.033 31.554 31.700 -0.299 0.000 0.876 1118 P HA -0.012 nan 4.420 nan 0.000 0.272 1118 P C -0.033 177.238 177.300 -0.047 0.000 1.223 1118 P CA 0.293 63.353 63.100 -0.067 0.000 0.784 1118 P CB 0.286 31.960 31.700 -0.045 0.000 0.923 1119 N N -2.611 116.067 118.700 -0.036 0.000 2.965 1119 N HA -0.148 4.606 4.740 0.024 0.000 0.232 1119 N C -0.035 175.463 175.510 -0.020 0.000 0.913 1119 N CA 0.765 53.807 53.050 -0.014 0.000 0.981 1119 N CB -2.327 36.170 38.487 0.016 0.000 1.077 1119 N HN 0.565 nan 8.380 nan 0.000 0.589 1120 C N 3.751 123.023 119.300 -0.046 0.000 2.303 1120 C HA 0.482 4.956 4.460 0.024 0.000 0.341 1120 C C -1.820 173.162 174.990 -0.013 0.000 1.244 1120 C CA -1.483 57.515 59.018 -0.034 0.000 1.765 1120 C CB -0.062 27.647 27.740 -0.052 0.000 2.379 1120 C HN 0.194 nan 8.230 nan 0.000 0.530 1121 P HA 0.139 nan 4.420 nan 0.000 0.272 1121 P C 0.331 177.664 177.300 0.055 0.000 1.230 1121 P CA 0.331 63.446 63.100 0.025 0.000 0.788 1121 P CB 0.609 32.327 31.700 0.031 0.000 0.949 1122 D N 0.883 121.314 120.400 0.051 0.000 2.149 1122 D HA -0.212 4.442 4.640 0.024 0.000 0.198 1122 D C 1.606 177.962 176.300 0.094 0.000 0.990 1122 D CA 1.333 55.387 54.000 0.091 0.000 0.839 1122 D CB 0.020 40.860 40.800 0.066 0.000 0.948 1122 D HN 0.469 nan 8.370 nan 0.000 0.460 1123 E N 0.170 120.404 120.200 0.056 0.000 2.204 1123 E HA -0.122 4.242 4.350 0.024 0.000 0.194 1123 E C 2.186 178.806 176.600 0.034 0.000 0.989 1123 E CA 0.787 57.206 56.400 0.032 0.000 0.824 1123 E CB -0.435 29.279 29.700 0.022 0.000 0.756 1123 E HN 0.289 nan 8.360 nan 0.000 0.477 1124 V N 0.621 120.584 119.914 0.080 0.000 2.407 1124 V HA -0.211 3.923 4.120 0.024 0.000 0.245 1124 V C 2.308 178.459 176.094 0.095 0.000 1.041 1124 V CA 1.623 63.994 62.300 0.119 0.000 1.040 1124 V CB -0.963 30.950 31.823 0.150 0.000 0.671 1124 V HN 0.216 nan 8.190 nan 0.000 0.455 1125 Y N 0.817 121.100 120.300 -0.028 0.000 2.193 1125 Y HA -0.301 4.263 4.550 0.024 0.000 0.285 1125 Y C 2.810 178.654 175.900 -0.093 0.000 1.166 1125 Y CA 1.639 59.704 58.100 -0.058 0.000 1.181 1125 Y CB 0.114 38.560 38.460 -0.023 0.000 0.976 1125 Y HN 0.227 nan 8.280 nan 0.000 0.520 1126 Q N 0.279 120.022 119.800 -0.096 0.000 2.124 1126 Q HA -0.176 4.178 4.340 0.024 0.000 0.202 1126 Q C 2.375 178.225 176.000 -0.251 0.000 0.977 1126 Q CA 1.496 57.187 55.803 -0.185 0.000 0.850 1126 Q CB -0.558 28.130 28.738 -0.084 0.000 0.901 1126 Q HN 0.578 nan 8.270 nan 0.000 0.429 1127 L N -0.170 120.918 121.223 -0.225 0.000 2.046 1127 L HA -0.150 4.204 4.340 0.024 0.000 0.208 1127 L C 2.551 179.222 176.870 -0.332 0.000 1.077 1127 L CA 1.107 55.779 54.840 -0.282 0.000 0.747 1127 L CB -0.435 41.405 42.059 -0.365 0.000 0.896 1127 L HN 0.262 nan 8.230 nan 0.000 0.432 1128 M N -0.354 119.010 119.600 -0.393 0.000 2.080 1128 M HA -0.238 4.257 4.480 0.024 0.000 0.260 1128 M C 2.485 178.142 176.300 -1.072 0.000 1.068 1128 M CA 1.780 56.641 55.300 -0.731 0.000 1.109 1128 M CB -0.117 32.074 32.600 -0.681 0.000 1.342 1128 M HN 0.107 nan 8.290 nan 0.000 0.405 1129 R N 0.003 120.006 120.500 -0.829 0.000 2.120 1129 R HA -0.136 4.218 4.340 0.024 0.000 0.234 1129 R C 1.996 178.082 176.300 -0.356 0.000 1.123 1129 R CA 1.326 57.089 56.100 -0.563 0.000 0.975 1129 R CB -0.285 29.746 30.300 -0.449 0.000 0.866 1129 R HN 0.459 nan 8.270 nan 0.000 0.446 1130 K N -0.183 120.016 120.400 -0.336 0.000 2.362 1130 K HA -0.070 4.264 4.320 0.024 0.000 0.200 1130 K C 1.746 178.223 176.600 -0.205 0.000 1.046 1130 K CA 0.780 56.938 56.287 -0.215 0.000 0.952 1130 K CB 0.076 32.456 32.500 -0.198 0.000 0.753 1130 K HN 0.226 nan 8.250 nan 0.000 0.466 1131 C N -0.516 118.569 119.300 -0.358 0.000 2.539 1131 C HA 0.033 4.507 4.460 0.024 0.000 0.268 1131 C C 1.020 175.935 174.990 -0.124 0.000 1.395 1131 C CA -0.363 58.484 59.018 -0.284 0.000 1.757 1131 C CB -0.649 26.820 27.740 -0.451 0.000 1.851 1131 C HN 0.559 nan 8.230 nan 0.000 0.545 1132 W N 1.380 122.495 121.300 -0.308 0.000 3.067 1132 W HA 0.333 5.006 4.660 0.023 0.000 0.417 1132 W C 0.303 176.801 176.519 -0.035 0.000 1.029 1132 W CA -0.975 56.055 57.345 -0.525 0.000 1.992 1132 W CB -0.824 28.197 29.460 -0.731 0.000 1.122 1132 W HN 0.291 nan 8.180 nan 0.000 0.681 1133 E N 0.626 120.980 120.200 0.256 0.000 2.452 1133 E HA -0.105 4.259 4.350 0.024 0.000 0.261 1133 E C 0.925 177.761 176.600 0.394 0.000 0.987 1133 E CA 0.082 56.639 56.400 0.262 0.000 0.926 1133 E CB 0.739 30.523 29.700 0.139 0.000 0.934 1133 E HN 0.097 nan 8.360 nan 0.000 0.452 1134 F N 2.232 122.325 119.950 0.238 0.000 2.091 1134 F HA -0.235 4.307 4.527 0.025 0.000 0.299 1134 F C 1.232 177.049 175.800 0.029 0.000 1.103 1134 F CA 1.577 59.671 58.000 0.156 0.000 1.228 1134 F CB 0.389 39.435 39.000 0.077 0.000 0.984 1134 F HN 0.312 nan 8.300 nan 0.000 0.477 1135 Q N 1.207 121.121 119.800 0.189 0.000 2.286 1135 Q HA 0.123 4.478 4.340 0.024 0.000 0.257 1135 Q C -1.502 174.452 176.000 -0.076 0.000 0.941 1135 Q CA -2.012 53.809 55.803 0.031 0.000 0.912 1135 Q CB 0.662 29.434 28.738 0.057 0.000 1.192 1135 Q HN 0.106 nan 8.270 nan 0.000 0.410 1136 P HA -0.182 nan 4.420 nan 0.000 0.215 1136 P C 1.135 178.325 177.300 -0.184 0.000 1.153 1136 P CA 1.570 64.492 63.100 -0.297 0.000 0.853 1136 P CB 0.145 31.429 31.700 -0.693 0.000 0.788 1137 S N -1.308 114.298 115.700 -0.156 0.000 2.469 1137 S HA -0.087 4.397 4.470 0.024 0.000 0.238 1137 S C 1.654 176.228 174.600 -0.043 0.000 0.998 1137 S CA 0.860 59.013 58.200 -0.079 0.000 0.957 1137 S CB -1.172 61.996 63.200 -0.053 0.000 0.764 1137 S HN 0.073 nan 8.310 nan 0.000 0.514 1138 N N 1.332 120.015 118.700 -0.028 0.000 2.467 1138 N HA 0.152 4.906 4.740 0.024 0.000 0.184 1138 N C 0.317 175.820 175.510 -0.011 0.000 1.106 1138 N CA 0.202 53.249 53.050 -0.006 0.000 0.892 1138 N CB -0.034 38.468 38.487 0.024 0.000 0.969 1138 N HN 0.536 nan 8.380 nan 0.000 0.454 1139 R N 0.229 120.716 120.500 -0.022 0.000 2.531 1139 R HA 0.167 4.521 4.340 0.024 0.000 0.273 1139 R C 0.608 176.867 176.300 -0.068 0.000 1.070 1139 R CA -0.193 55.888 56.100 -0.033 0.000 1.112 1139 R CB 0.622 30.912 30.300 -0.017 0.000 1.049 1139 R HN -0.102 nan 8.270 nan 0.000 0.508 1140 T N 0.339 114.834 114.554 -0.099 0.000 2.802 1140 T HA 0.055 4.420 4.350 0.024 0.000 0.305 1140 T C 0.371 174.981 174.700 -0.150 0.000 1.053 1140 T CA -0.383 61.646 62.100 -0.118 0.000 1.058 1140 T CB 0.495 69.276 68.868 -0.145 0.000 0.988 1140 T HN 0.667 nan 8.240 nan 0.000 0.539 1141 S N 2.427 118.055 115.700 -0.120 0.000 2.693 1141 S HA 0.401 4.885 4.470 0.024 0.000 0.276 1141 S C 0.924 175.440 174.600 -0.140 0.000 1.192 1141 S CA -0.736 57.395 58.200 -0.115 0.000 0.994 1141 S CB 0.506 63.695 63.200 -0.018 0.000 1.012 1141 S HN 0.595 nan 8.310 nan 0.000 0.550 1142 F N 0.809 120.752 119.950 -0.011 0.000 2.171 1142 F HA -0.010 4.534 4.527 0.027 0.000 0.300 1142 F C 2.841 178.618 175.800 -0.038 0.000 1.090 1142 F CA 1.566 59.535 58.000 -0.051 0.000 1.293 1142 F CB -0.815 38.157 39.000 -0.046 0.000 1.013 1142 F HN 0.611 nan 8.300 nan 0.000 0.486 1143 Q N 0.852 120.751 119.800 0.164 0.000 2.096 1143 Q HA -0.232 4.122 4.340 0.024 0.000 0.204 1143 Q C 1.995 178.022 176.000 0.045 0.000 0.982 1143 Q CA 1.926 57.787 55.803 0.096 0.000 0.850 1143 Q CB -0.753 28.032 28.738 0.077 0.000 0.901 1143 Q HN 0.438 nan 8.270 nan 0.000 0.422 1144 N N -0.821 117.883 118.700 0.006 0.000 2.244 1144 N HA -0.121 4.633 4.740 0.024 0.000 0.183 1144 N C 1.676 177.133 175.510 -0.088 0.000 1.016 1144 N CA 0.983 54.008 53.050 -0.042 0.000 0.866 1144 N CB 0.002 38.452 38.487 -0.062 0.000 0.980 1144 N HN 0.330 nan 8.380 nan 0.000 0.430 1145 L N 0.778 121.950 121.223 -0.085 0.000 2.056 1145 L HA -0.114 4.240 4.340 0.024 0.000 0.207 1145 L C 2.381 179.223 176.870 -0.047 0.000 1.078 1145 L CA 0.740 55.475 54.840 -0.174 0.000 0.749 1145 L CB -0.330 41.704 42.059 -0.042 0.000 0.901 1145 L HN 0.144 nan 8.230 nan 0.000 0.433 1146 I N -0.098 120.536 120.570 0.107 0.000 2.118 1146 I HA -0.337 3.847 4.170 0.024 0.000 0.241 1146 I C 2.431 178.619 176.117 0.118 0.000 1.070 1146 I CA 1.630 63.036 61.300 0.175 0.000 1.327 1146 I CB -0.273 37.802 38.000 0.125 0.000 1.034 1146 I HN 0.293 nan 8.210 nan 0.000 0.405 1147 E N 0.397 120.622 120.200 0.040 0.000 2.152 1147 E HA -0.121 4.243 4.350 0.024 0.000 0.192 1147 E C 2.300 178.889 176.600 -0.018 0.000 0.983 1147 E CA 0.993 57.405 56.400 0.020 0.000 0.818 1147 E CB -0.284 29.419 29.700 0.006 0.000 0.758 1147 E HN 0.604 nan 8.360 nan 0.000 0.467 1148 G N 0.677 109.412 108.800 -0.109 0.000 2.402 1148 G HA2 -0.228 3.746 3.960 0.024 0.000 0.216 1148 G HA3 -0.228 3.746 3.960 0.024 0.000 0.216 1148 G C 1.168 175.965 174.900 -0.171 0.000 1.162 1148 G CA 0.449 45.428 45.100 -0.200 0.000 0.777 1148 G HN 0.111 nan 8.290 nan 0.000 0.539 1149 F N 1.128 121.095 119.950 0.028 0.000 2.146 1149 F HA 0.095 4.635 4.527 0.022 0.000 0.298 1149 F C 2.705 178.521 175.800 0.027 0.000 1.096 1149 F CA 1.230 59.251 58.000 0.035 0.000 1.275 1149 F CB -0.565 38.470 39.000 0.058 0.000 1.008 1149 F HN 0.189 nan 8.300 nan 0.000 0.480 1150 E N 0.104 120.428 120.200 0.206 0.000 2.160 1150 E HA -0.203 4.161 4.350 0.024 0.000 0.195 1150 E C 2.300 178.947 176.600 0.078 0.000 0.991 1150 E CA 0.991 57.464 56.400 0.121 0.000 0.810 1150 E CB -0.345 29.410 29.700 0.092 0.000 0.742 1150 E HN 0.363 nan 8.360 nan 0.000 0.466 1151 A N 0.646 123.500 122.820 0.057 0.000 2.121 1151 A HA -0.088 4.246 4.320 0.024 0.000 0.218 1151 A C 1.918 179.526 177.584 0.041 0.000 1.154 1151 A CA 0.799 52.856 52.037 0.034 0.000 0.679 1151 A CB -0.247 18.758 19.000 0.009 0.000 0.795 1151 A HN 0.153 nan 8.150 nan 0.000 0.458 1152 L N -0.999 120.265 121.223 0.067 0.000 2.607 1152 L HA 0.268 4.622 4.340 0.024 0.000 0.228 1152 L C -0.265 176.643 176.870 0.064 0.000 1.123 1152 L CA -0.096 54.786 54.840 0.070 0.000 0.890 1152 L CB -0.039 42.084 42.059 0.106 0.000 1.103 1152 L HN 0.204 nan 8.230 nan 0.000 0.468 1153 L N 0.924 122.186 121.223 0.064 0.000 2.287 1153 L HA 0.402 4.756 4.340 0.024 0.000 0.287 1153 L C -0.105 176.785 176.870 0.034 0.000 1.022 1153 L CA -0.598 54.270 54.840 0.047 0.000 0.814 1153 L CB 1.197 43.287 42.059 0.053 0.000 1.217 1153 L HN 0.002 nan 8.230 nan 0.000 0.420 1154 K N 0.000 120.415 120.400 0.025 0.000 2.780 1154 K HA 0.000 4.334 4.320 0.024 0.000 0.191 1154 K CA 0.000 56.298 56.287 0.019 0.000 0.838 1154 K CB 0.000 32.510 32.500 0.016 0.000 1.064 1154 K HN 0.000 nan 8.250 nan 0.000 0.543