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 3lpb_1_B DATA FIRST_RESID 839 DATA SEQUENCE SDPTQFEERH LKFLQQLGKG NFGSVEMCRY DPLQDNTGEV VAVKKLQHST DATA SEQUENCE EEHLRDFERE IEILKSLQHD NIVKYKGVCY XXXXXNLKLI MEYLPYGSLR DATA SEQUENCE DYLQKHKERI DHIKLLQYTS QICKGMEYLG TKRYIHRDLA TRNILVENEN DATA SEQUENCE RVKIGDFGLT KVLPQDKEXX KVKXXXESPI FWYAPESLTE SKFSVASDVW DATA SEQUENCE SFGVVLYELF TYIEKSKSPP AEFMRMIGND KQGQMIVFHL IELLKNNGRL DATA SEQUENCE PRPDGCPDEI YMIMTECWNN NVNQRPSFRD LALRVDQIRD NMAG 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 839 S HA 0.000 nan 4.470 nan 0.000 0.327 839 S C 0.000 174.599 174.600 -0.001 0.000 1.055 839 S CA 0.000 58.210 58.200 0.017 0.000 1.107 839 S CB 0.000 63.212 63.200 0.019 0.000 0.593 840 D N 2.533 122.934 120.400 0.001 0.000 2.341 840 D HA 0.652 5.292 4.640 -0.000 0.000 0.245 840 D C -1.549 174.706 176.300 -0.074 0.000 1.106 840 D CA -1.174 52.818 54.000 -0.013 0.000 0.905 840 D CB -0.026 40.784 40.800 0.017 0.000 1.202 840 D HN 0.321 nan 8.370 nan 0.000 0.426 841 P HA -0.043 nan 4.420 nan 0.000 0.225 841 P C 1.633 178.757 177.300 -0.293 0.000 1.148 841 P CA 1.583 64.566 63.100 -0.195 0.000 0.779 841 P CB 0.081 31.715 31.700 -0.109 0.000 0.780 842 T N -4.641 109.848 114.554 -0.109 0.000 3.160 842 T HA 0.023 4.373 4.350 -0.000 0.000 0.257 842 T C 0.707 175.412 174.700 0.010 0.000 1.147 842 T CA 0.231 62.328 62.100 -0.004 0.000 1.064 842 T CB -0.516 68.417 68.868 0.109 0.000 0.949 842 T HN 0.012 nan 8.240 nan 0.000 0.526 843 Q N 1.160 120.892 119.800 -0.113 0.000 2.394 843 Q HA 0.427 4.767 4.340 -0.000 0.000 0.259 843 Q C -1.418 174.490 176.000 -0.153 0.000 1.021 843 Q CA -0.399 55.382 55.803 -0.037 0.000 0.805 843 Q CB 1.055 29.813 28.738 0.034 0.000 1.226 843 Q HN 0.407 nan 8.270 nan 0.000 0.476 844 F N 0.886 120.735 119.950 -0.169 0.000 2.404 844 F HA 0.356 4.883 4.527 -0.000 0.000 0.339 844 F C 1.122 176.945 175.800 0.039 0.000 1.105 844 F CA -0.584 57.292 58.000 -0.206 0.000 1.087 844 F CB 1.091 39.803 39.000 -0.480 0.000 1.143 844 F HN 0.449 nan 8.300 nan 0.000 0.491 845 E N 1.812 122.264 120.200 0.419 0.000 2.200 845 E HA 0.224 4.574 4.350 -0.000 0.000 0.283 845 E C 0.917 177.670 176.600 0.255 0.000 1.015 845 E CA -0.354 56.211 56.400 0.275 0.000 0.819 845 E CB 0.980 30.792 29.700 0.187 0.000 1.081 845 E HN 0.805 nan 8.360 nan 0.000 0.397 846 E N 2.096 122.379 120.200 0.137 0.000 2.097 846 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 846 E C 2.039 178.672 176.600 0.055 0.000 1.000 846 E CA 2.286 58.751 56.400 0.107 0.000 0.804 846 E CB -0.053 29.691 29.700 0.073 0.000 0.740 846 E HN 0.658 nan 8.360 nan 0.000 0.454 847 R N -0.778 119.680 120.500 -0.069 0.000 2.200 847 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 847 R C 1.211 177.429 176.300 -0.136 0.000 1.127 847 R CA 2.002 58.011 56.100 -0.152 0.000 0.989 847 R CB -0.763 29.380 30.300 -0.262 0.000 0.869 847 R HN 0.453 nan 8.270 nan 0.000 0.459 848 H N -0.007 119.099 119.070 0.060 0.000 2.551 848 H HA 0.281 4.837 4.556 -0.000 0.000 0.271 848 H C 0.028 175.361 175.328 0.008 0.000 0.984 848 H CA -0.482 55.514 56.048 -0.087 0.000 1.164 848 H CB 0.418 29.931 29.762 -0.415 0.000 1.437 848 H HN -0.008 nan 8.280 nan 0.000 0.550 849 L N 2.467 123.857 121.223 0.279 0.000 2.312 849 L HA 0.249 4.589 4.340 -0.000 0.000 0.287 849 L C 0.490 177.464 176.870 0.174 0.000 1.091 849 L CA -0.531 54.480 54.840 0.285 0.000 0.846 849 L CB 0.398 42.619 42.059 0.269 0.000 1.219 849 L HN 0.183 nan 8.230 nan 0.000 0.439 850 K N 4.300 124.781 120.400 0.135 0.000 2.285 850 K HA 0.221 4.541 4.320 -0.000 0.000 0.286 850 K C -0.694 175.982 176.600 0.126 0.000 1.072 850 K CA -0.536 55.818 56.287 0.111 0.000 0.913 850 K CB 0.525 33.059 32.500 0.056 0.000 1.067 850 K HN 0.371 nan 8.250 nan 0.000 0.479 851 F N 3.229 123.183 119.950 0.007 0.000 2.529 851 F HA 0.293 4.820 4.527 -0.000 0.000 0.365 851 F C 0.837 176.625 175.800 -0.020 0.000 1.102 851 F CA -0.391 57.605 58.000 -0.006 0.000 1.271 851 F CB 0.538 39.537 39.000 -0.002 0.000 1.120 851 F HN 0.459 nan 8.300 nan 0.000 0.579 852 L N 2.845 123.580 121.223 -0.813 0.000 2.588 852 L HA 0.264 4.604 4.340 -0.000 0.000 0.194 852 L C -0.365 175.898 176.870 -1.012 0.000 1.070 852 L CA 0.003 54.426 54.840 -0.695 0.000 0.852 852 L CB -0.102 41.718 42.059 -0.398 0.000 1.199 852 L HN 0.728 nan 8.230 nan 0.000 0.486 853 Q N -1.248 117.868 119.800 -1.139 0.000 2.702 853 Q HA 0.256 4.596 4.340 -0.000 0.000 0.289 853 Q C -1.352 174.515 176.000 -0.223 0.000 0.923 853 Q CA -0.743 54.640 55.803 -0.699 0.000 0.787 853 Q CB 1.515 30.082 28.738 -0.285 0.000 1.476 853 Q HN -0.031 nan 8.270 nan 0.000 0.402 854 Q N 0.832 120.697 119.800 0.109 0.000 2.327 854 Q HA 0.281 4.621 4.340 -0.000 0.000 0.254 854 Q C -0.322 175.723 176.000 0.075 0.000 0.952 854 Q CA 0.000 55.905 55.803 0.170 0.000 0.884 854 Q CB 0.858 29.701 28.738 0.174 0.000 1.224 854 Q HN 0.824 nan 8.270 nan 0.000 0.422 855 L N 1.568 122.838 121.223 0.078 0.000 2.388 855 L HA 0.418 4.758 4.340 -0.000 0.000 0.209 855 L C 0.896 177.795 176.870 0.048 0.000 1.061 855 L CA 0.488 55.368 54.840 0.067 0.000 0.834 855 L CB 0.597 42.710 42.059 0.090 0.000 1.029 855 L HN 0.790 nan 8.230 nan 0.000 0.473 856 G N -0.292 108.533 108.800 0.041 0.000 2.349 856 G HA2 0.397 4.357 3.960 -0.000 0.000 0.294 856 G HA3 0.397 4.357 3.960 -0.000 0.000 0.294 856 G C -1.884 173.018 174.900 0.002 0.000 1.380 856 G CA -0.290 44.820 45.100 0.017 0.000 0.811 856 G HN -0.100 nan 8.290 nan 0.000 0.519 857 K N -1.045 119.342 120.400 -0.022 0.000 2.469 857 K HA 0.940 5.260 4.320 -0.000 0.000 0.254 857 K C 0.319 176.873 176.600 -0.077 0.000 0.939 857 K CA -0.086 56.173 56.287 -0.047 0.000 0.812 857 K CB 1.429 33.900 32.500 -0.048 0.000 1.301 857 K HN 1.968 nan 8.250 nan 0.000 0.433 858 G N -0.596 108.141 108.800 -0.105 0.000 2.641 858 G HA2 0.422 4.382 3.960 -0.000 0.000 0.239 858 G HA3 0.422 4.382 3.960 -0.000 0.000 0.239 858 G C 1.185 175.945 174.900 -0.234 0.000 1.402 858 G CA -0.184 44.825 45.100 -0.152 0.000 1.046 858 G HN 1.012 nan 8.290 nan 0.000 0.565 859 N N -1.394 117.079 118.700 -0.379 0.000 2.270 859 N HA 0.082 4.822 4.740 -0.000 0.000 0.181 859 N C 1.448 176.472 175.510 -0.809 0.000 1.016 859 N CA 1.602 54.242 53.050 -0.683 0.000 0.870 859 N CB -0.326 37.561 38.487 -1.000 0.000 0.979 859 N HN 0.329 nan 8.380 nan 0.000 0.431 860 F N -1.228 118.611 119.950 -0.184 0.000 2.798 860 F HA 0.530 5.057 4.527 -0.000 0.000 0.328 860 F C 1.079 176.727 175.800 -0.252 0.000 1.098 860 F CA -0.683 57.156 58.000 -0.268 0.000 1.172 860 F CB 0.865 39.502 39.000 -0.605 0.000 1.072 860 F HN 0.376 nan 8.300 nan 0.000 0.555 861 G N -0.335 108.405 108.800 -0.099 0.000 2.695 861 G HA2 0.587 4.547 3.960 -0.000 0.000 0.290 861 G HA3 0.587 4.547 3.960 -0.000 0.000 0.290 861 G C -1.269 173.567 174.900 -0.107 0.000 1.410 861 G CA -0.621 44.389 45.100 -0.150 0.000 0.844 861 G HN 0.064 nan 8.290 nan 0.000 0.478 862 S N -1.749 113.897 115.700 -0.090 0.000 2.618 862 S HA 0.815 5.285 4.470 -0.000 0.000 0.277 862 S C -1.306 173.288 174.600 -0.009 0.000 1.138 862 S CA -0.767 57.409 58.200 -0.040 0.000 0.844 862 S CB 1.907 65.093 63.200 -0.024 0.000 1.127 862 S HN 1.007 nan 8.310 nan 0.000 0.474 863 V N 1.142 121.071 119.914 0.026 0.000 2.656 863 V HA 0.603 4.723 4.120 -0.000 0.000 0.307 863 V C -0.625 175.523 176.094 0.090 0.000 1.051 863 V CA -0.632 61.701 62.300 0.056 0.000 0.893 863 V CB 1.615 33.473 31.823 0.058 0.000 0.999 863 V HN 0.997 nan 8.190 nan 0.000 0.426 864 E N 3.164 123.433 120.200 0.114 0.000 2.256 864 E HA 0.533 4.883 4.350 -0.000 0.000 0.267 864 E C -0.851 175.800 176.600 0.085 0.000 0.892 864 E CA -0.847 55.655 56.400 0.170 0.000 0.775 864 E CB 2.807 32.692 29.700 0.308 0.000 1.207 864 E HN 0.641 nan 8.360 nan 0.000 0.420 865 M N 2.697 122.293 119.600 -0.007 0.000 2.108 865 M HA 0.330 4.810 4.480 -0.000 0.000 0.354 865 M C -1.404 174.794 176.300 -0.171 0.000 1.229 865 M CA -0.135 55.083 55.300 -0.136 0.000 1.081 865 M CB 0.176 32.625 32.600 -0.251 0.000 1.606 865 M HN 0.611 nan 8.290 nan 0.000 0.467 866 C N 3.549 122.779 119.300 -0.116 0.000 2.848 866 C HA 0.630 5.090 4.460 -0.000 0.000 0.317 866 C C -0.233 174.718 174.990 -0.065 0.000 1.260 866 C CA -0.986 58.000 59.018 -0.054 0.000 1.656 866 C CB 2.204 29.981 27.740 0.063 0.000 2.174 866 C HN 0.913 nan 8.230 nan 0.000 0.479 867 R N 0.795 121.286 120.500 -0.015 0.000 2.255 867 R HA 0.351 4.691 4.340 -0.000 0.000 0.326 867 R C -1.584 174.798 176.300 0.137 0.000 0.986 867 R CA -0.317 55.798 56.100 0.024 0.000 0.847 867 R CB 0.528 30.817 30.300 -0.018 0.000 1.111 867 R HN 0.798 nan 8.270 nan 0.000 0.452 868 Y N 3.899 124.231 120.300 0.052 0.000 2.556 868 Y HA 0.139 4.689 4.550 -0.000 0.000 0.352 868 Y C -0.745 175.205 175.900 0.084 0.000 1.006 868 Y CA -0.376 57.803 58.100 0.131 0.000 1.277 868 Y CB 0.656 39.272 38.460 0.260 0.000 1.136 868 Y HN 0.611 nan 8.280 nan 0.000 0.523 869 D N 8.382 128.631 120.400 -0.251 0.000 2.607 869 D HA 0.284 4.924 4.640 -0.000 0.000 0.318 869 D C -1.923 174.162 176.300 -0.358 0.000 1.212 869 D CA -2.014 51.853 54.000 -0.221 0.000 0.861 869 D CB 0.894 41.644 40.800 -0.084 0.000 1.064 869 D HN 0.284 nan 8.370 nan 0.000 0.500 870 P HA -0.120 nan 4.420 nan 0.000 0.218 870 P C 1.493 178.494 177.300 -0.499 0.000 1.149 870 P CA 0.595 63.116 63.100 -0.964 0.000 0.817 870 P CB 0.461 31.600 31.700 -0.935 0.000 0.785 871 L N -0.990 120.059 121.223 -0.290 0.000 2.552 871 L HA 0.012 4.352 4.340 -0.000 0.000 0.227 871 L C 1.006 177.811 176.870 -0.109 0.000 1.146 871 L CA 0.562 55.304 54.840 -0.165 0.000 0.858 871 L CB -0.932 41.058 42.059 -0.115 0.000 0.969 871 L HN 0.065 nan 8.230 nan 0.000 0.451 872 Q N 0.678 120.413 119.800 -0.108 0.000 2.461 872 Q HA -0.238 4.102 4.340 -0.000 0.000 0.273 872 Q C -0.276 175.700 176.000 -0.039 0.000 1.163 872 Q CA 1.042 56.814 55.803 -0.051 0.000 0.929 872 Q CB -1.363 27.362 28.738 -0.022 0.000 1.334 872 Q HN 0.744 nan 8.270 nan 0.000 0.499 873 D N -2.251 118.120 120.400 -0.047 0.000 2.804 873 D HA 0.223 4.863 4.640 -0.000 0.000 0.308 873 D C 0.467 176.749 176.300 -0.031 0.000 1.371 873 D CA 0.325 54.304 54.000 -0.034 0.000 0.823 873 D CB -0.934 39.846 40.800 -0.034 0.000 1.126 873 D HN 0.348 nan 8.370 nan 0.000 0.467 874 N N -0.260 118.421 118.700 -0.031 0.000 2.696 874 N HA -0.284 4.456 4.740 -0.000 0.000 0.249 874 N C 1.082 176.577 175.510 -0.026 0.000 1.090 874 N CA 1.582 54.615 53.050 -0.028 0.000 0.716 874 N CB -2.560 35.913 38.487 -0.024 0.000 1.020 874 N HN 0.397 nan 8.380 nan 0.000 0.548 875 T N -1.863 112.672 114.554 -0.030 0.000 3.037 875 T HA 0.411 4.761 4.350 -0.000 0.000 0.251 875 T C 1.470 176.163 174.700 -0.012 0.000 1.079 875 T CA 1.027 63.114 62.100 -0.022 0.000 1.067 875 T CB -0.284 68.568 68.868 -0.027 0.000 0.948 875 T HN 1.152 nan 8.240 nan 0.000 0.496 876 G N 0.927 109.717 108.800 -0.016 0.000 2.636 876 G HA2 0.476 4.436 3.960 -0.000 0.000 0.246 876 G HA3 0.476 4.436 3.960 -0.000 0.000 0.246 876 G C -0.063 174.867 174.900 0.049 0.000 1.216 876 G CA -0.063 45.048 45.100 0.018 0.000 0.854 876 G HN 0.546 nan 8.290 nan 0.000 0.572 877 E N -0.439 119.822 120.200 0.101 0.000 2.360 877 E HA 0.411 4.761 4.350 -0.000 0.000 0.269 877 E C 0.225 176.868 176.600 0.072 0.000 1.022 877 E CA -0.603 55.852 56.400 0.091 0.000 0.887 877 E CB 0.927 30.702 29.700 0.125 0.000 0.990 877 E HN 0.577 nan 8.360 nan 0.000 0.426 878 V N 2.770 122.685 119.914 0.003 0.000 2.572 878 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 878 V C 0.655 176.725 176.094 -0.040 0.000 1.039 878 V CA 0.276 62.520 62.300 -0.093 0.000 1.055 878 V CB 0.475 32.136 31.823 -0.270 0.000 0.969 878 V HN 0.856 nan 8.190 nan 0.000 0.482 879 V N 2.476 122.351 119.914 -0.064 0.000 3.074 879 V HA 1.019 5.139 4.120 -0.000 0.000 0.314 879 V C -0.081 175.997 176.094 -0.027 0.000 1.117 879 V CA -1.028 61.247 62.300 -0.042 0.000 1.014 879 V CB 1.918 33.642 31.823 -0.165 0.000 1.057 879 V HN 0.965 nan 8.190 nan 0.000 0.438 880 A N 1.487 124.319 122.820 0.021 0.000 2.305 880 A HA 0.848 5.168 4.320 -0.000 0.000 0.322 880 A C -0.587 176.983 177.584 -0.023 0.000 1.187 880 A CA -0.636 51.433 52.037 0.054 0.000 0.825 880 A CB 1.306 20.375 19.000 0.115 0.000 1.164 880 A HN 1.401 nan 8.150 nan 0.000 0.498 881 V N 3.037 122.956 119.914 0.009 0.000 2.409 881 V HA 0.354 4.474 4.120 -0.000 0.000 0.290 881 V C 0.003 176.130 176.094 0.056 0.000 1.017 881 V CA -0.619 61.680 62.300 -0.001 0.000 0.841 881 V CB 1.337 33.160 31.823 0.001 0.000 1.003 881 V HN 0.946 nan 8.190 nan 0.000 0.426 882 K N 5.510 125.966 120.400 0.094 0.000 2.156 882 K HA 0.694 5.014 4.320 -0.000 0.000 0.271 882 K C -0.415 176.274 176.600 0.149 0.000 0.995 882 K CA -0.630 55.732 56.287 0.124 0.000 0.890 882 K CB 1.181 33.802 32.500 0.201 0.000 1.073 882 K HN 0.832 nan 8.250 nan 0.000 0.454 883 K N 3.331 123.714 120.400 -0.028 0.000 2.509 883 K HA 0.379 4.699 4.320 -0.000 0.000 0.266 883 K C -1.184 175.224 176.600 -0.320 0.000 0.987 883 K CA -0.998 55.227 56.287 -0.103 0.000 0.868 883 K CB 1.107 33.604 32.500 -0.004 0.000 1.421 883 K HN 0.379 nan 8.250 nan 0.000 0.444 884 L N 2.144 123.162 121.223 -0.343 0.000 2.326 884 L HA 0.152 4.492 4.340 -0.000 0.000 0.278 884 L C 0.964 177.776 176.870 -0.097 0.000 1.092 884 L CA -0.466 54.203 54.840 -0.286 0.000 0.810 884 L CB 1.333 43.252 42.059 -0.232 0.000 1.153 884 L HN 0.698 nan 8.230 nan 0.000 0.439 885 Q N 1.172 120.946 119.800 -0.043 0.000 2.384 885 Q HA 0.086 4.426 4.340 -0.000 0.000 0.207 885 Q C 0.004 176.077 176.000 0.121 0.000 0.904 885 Q CA 0.537 56.352 55.803 0.020 0.000 0.933 885 Q CB 0.529 29.270 28.738 0.004 0.000 1.077 885 Q HN 0.555 nan 8.270 nan 0.000 0.522 886 H N 0.127 119.206 119.070 0.016 0.000 2.761 886 H HA 0.266 4.822 4.556 -0.000 0.000 0.263 886 H C -0.611 174.769 175.328 0.087 0.000 1.292 886 H CA -0.207 55.884 56.048 0.072 0.000 1.540 886 H CB 0.687 30.547 29.762 0.162 0.000 1.569 886 H HN -0.090 nan 8.280 nan 0.000 0.510 887 S N 3.505 119.300 115.700 0.159 0.000 3.811 887 S HA -0.006 4.464 4.470 -0.000 0.000 0.205 887 S C 0.981 175.565 174.600 -0.026 0.000 1.445 887 S CA -0.293 57.943 58.200 0.058 0.000 1.097 887 S CB -0.573 62.668 63.200 0.069 0.000 1.350 887 S HN 0.716 nan 8.310 nan 0.000 0.471 888 T N -0.549 113.888 114.554 -0.195 0.000 2.734 888 T HA 0.164 4.514 4.350 -0.000 0.000 0.314 888 T C 1.230 175.817 174.700 -0.188 0.000 1.057 888 T CA -0.462 61.468 62.100 -0.284 0.000 1.047 888 T CB 0.632 69.155 68.868 -0.576 0.000 0.991 888 T HN 0.110 nan 8.240 nan 0.000 0.540 889 E N 1.388 121.490 120.200 -0.164 0.000 2.070 889 E HA -0.152 4.197 4.350 -0.000 0.000 0.197 889 E C 2.790 179.312 176.600 -0.131 0.000 1.004 889 E CA 2.144 58.477 56.400 -0.113 0.000 0.805 889 E CB -1.034 28.609 29.700 -0.095 0.000 0.744 889 E HN 0.960 nan 8.360 nan 0.000 0.451 890 E N 0.598 120.661 120.200 -0.228 0.000 2.077 890 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 890 E C 1.887 178.382 176.600 -0.175 0.000 0.989 890 E CA 1.811 58.072 56.400 -0.230 0.000 0.800 890 E CB -1.132 28.367 29.700 -0.334 0.000 0.746 890 E HN 0.630 nan 8.360 nan 0.000 0.452 891 H N -0.236 118.707 119.070 -0.212 0.000 2.353 891 H HA 0.096 4.652 4.556 -0.000 0.000 0.300 891 H C 2.421 177.724 175.328 -0.042 0.000 1.090 891 H CA 1.097 57.030 56.048 -0.192 0.000 1.327 891 H CB 0.046 29.609 29.762 -0.332 0.000 1.383 891 H HN 0.281 nan 8.280 nan 0.000 0.508 892 L N 0.190 121.466 121.223 0.089 0.000 2.046 892 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 892 L C 2.714 179.656 176.870 0.120 0.000 1.077 892 L CA 1.207 56.125 54.840 0.130 0.000 0.747 892 L CB -0.285 41.821 42.059 0.080 0.000 0.896 892 L HN 0.210 nan 8.230 nan 0.000 0.432 893 R N 0.193 120.724 120.500 0.052 0.000 2.073 893 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 893 R C 1.890 178.220 176.300 0.049 0.000 1.134 893 R CA 1.944 58.063 56.100 0.031 0.000 0.952 893 R CB -0.186 30.110 30.300 -0.006 0.000 0.850 893 R HN 0.275 nan 8.270 nan 0.000 0.433 894 D N -0.041 120.399 120.400 0.067 0.000 2.123 894 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 894 D C 1.536 177.932 176.300 0.161 0.000 0.992 894 D CA 1.063 55.115 54.000 0.087 0.000 0.833 894 D CB -0.320 40.538 40.800 0.096 0.000 0.954 894 D HN 0.184 nan 8.370 nan 0.000 0.455 895 F N 1.950 121.908 119.950 0.015 0.000 2.146 895 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 895 F C 2.396 178.204 175.800 0.013 0.000 1.096 895 F CA 1.033 59.045 58.000 0.019 0.000 1.275 895 F CB -0.492 38.526 39.000 0.031 0.000 1.008 895 F HN -0.172 nan 8.300 nan 0.000 0.480 896 E N 0.070 120.264 120.200 -0.010 0.000 2.085 896 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 896 E C 2.426 178.960 176.600 -0.111 0.000 0.994 896 E CA 1.511 57.846 56.400 -0.107 0.000 0.801 896 E CB -0.377 29.307 29.700 -0.027 0.000 0.743 896 E HN 0.479 nan 8.360 nan 0.000 0.453 897 R N -0.201 120.263 120.500 -0.060 0.000 2.092 897 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 897 R C 2.650 178.881 176.300 -0.115 0.000 1.119 897 R CA 1.397 57.448 56.100 -0.080 0.000 0.970 897 R CB -0.276 29.990 30.300 -0.058 0.000 0.864 897 R HN 0.433 nan 8.270 nan 0.000 0.440 898 E N 1.254 121.413 120.200 -0.068 0.000 2.077 898 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 898 E C 1.941 178.468 176.600 -0.123 0.000 0.989 898 E CA 1.112 57.484 56.400 -0.046 0.000 0.800 898 E CB -0.038 29.736 29.700 0.124 0.000 0.746 898 E HN 0.274 nan 8.360 nan 0.000 0.452 899 I N 1.192 121.634 120.570 -0.213 0.000 2.179 899 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 899 I C 2.484 178.447 176.117 -0.257 0.000 1.088 899 I CA 1.027 62.191 61.300 -0.227 0.000 1.357 899 I CB -0.258 37.564 38.000 -0.298 0.000 1.051 899 I HN 0.110 nan 8.210 nan 0.000 0.409 900 E N 0.855 120.921 120.200 -0.222 0.000 2.051 900 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 900 E C 2.269 178.734 176.600 -0.226 0.000 0.991 900 E CA 1.263 57.535 56.400 -0.213 0.000 0.799 900 E CB -0.337 29.278 29.700 -0.141 0.000 0.748 900 E HN 0.506 nan 8.360 nan 0.000 0.449 901 I N 0.633 121.049 120.570 -0.256 0.000 2.069 901 I HA -0.323 3.847 4.170 -0.000 0.000 0.237 901 I C 2.515 178.452 176.117 -0.300 0.000 1.053 901 I CA 1.008 62.093 61.300 -0.358 0.000 1.311 901 I CB -0.355 37.338 38.000 -0.512 0.000 1.030 901 I HN 0.112 nan 8.210 nan 0.000 0.398 902 L N 1.069 122.104 121.223 -0.312 0.000 2.012 902 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 902 L C 2.486 179.193 176.870 -0.272 0.000 1.073 902 L CA 1.927 56.583 54.840 -0.306 0.000 0.748 902 L CB -0.759 41.226 42.059 -0.125 0.000 0.891 902 L HN 0.126 nan 8.230 nan 0.000 0.431 903 K N -0.881 119.215 120.400 -0.507 0.000 2.160 903 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 903 K C 2.049 178.475 176.600 -0.290 0.000 1.047 903 K CA 1.557 57.390 56.287 -0.757 0.000 0.930 903 K CB -0.206 31.651 32.500 -1.072 0.000 0.720 903 K HN 0.572 nan 8.250 nan 0.000 0.450 904 S N -0.095 115.503 115.700 -0.170 0.000 2.561 904 S HA 0.024 4.494 4.470 -0.000 0.000 0.225 904 S C 0.588 175.217 174.600 0.048 0.000 0.977 904 S CA -0.079 58.101 58.200 -0.032 0.000 0.926 904 S CB -0.191 63.038 63.200 0.050 0.000 0.769 904 S HN 0.168 nan 8.310 nan 0.000 0.533 905 L N 1.644 122.894 121.223 0.044 0.000 2.296 905 L HA 0.514 4.854 4.340 -0.000 0.000 0.286 905 L C -0.216 176.756 176.870 0.171 0.000 1.023 905 L CA -0.348 54.606 54.840 0.189 0.000 0.812 905 L CB 1.588 43.697 42.059 0.083 0.000 1.223 905 L HN 0.186 nan 8.230 nan 0.000 0.421 906 Q N 3.957 123.893 119.800 0.225 0.000 2.490 906 Q HA 0.389 4.729 4.340 -0.000 0.000 0.255 906 Q C -1.363 174.548 176.000 -0.148 0.000 0.997 906 Q CA -0.427 55.407 55.803 0.052 0.000 0.709 906 Q CB 1.966 30.736 28.738 0.053 0.000 1.255 906 Q HN 0.505 nan 8.270 nan 0.000 0.486 907 H N 1.435 120.355 119.070 -0.250 0.000 3.038 907 H HA 0.096 4.652 4.556 -0.000 0.000 0.362 907 H C -0.363 174.873 175.328 -0.153 0.000 1.167 907 H CA -0.392 55.433 56.048 -0.372 0.000 1.197 907 H CB 1.948 31.340 29.762 -0.616 0.000 1.840 907 H HN 0.473 nan 8.280 nan 0.000 0.540 908 D N 2.159 122.273 120.400 -0.476 0.000 2.221 908 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 908 D C 0.337 176.634 176.300 -0.004 0.000 0.982 908 D CA 1.318 55.188 54.000 -0.215 0.000 0.857 908 D CB 0.143 40.780 40.800 -0.271 0.000 0.934 908 D HN 0.518 nan 8.370 nan 0.000 0.475 909 N N -0.496 118.343 118.700 0.232 0.000 2.321 909 N HA 0.263 5.002 4.740 -0.000 0.000 0.242 909 N C -0.450 175.201 175.510 0.235 0.000 1.141 909 N CA -0.035 53.159 53.050 0.240 0.000 0.864 909 N CB 1.052 39.694 38.487 0.258 0.000 1.100 909 N HN 0.072 nan 8.380 nan 0.000 0.510 910 I N 0.473 121.183 120.570 0.233 0.000 2.499 910 I HA 0.193 4.363 4.170 -0.000 0.000 0.288 910 I C -0.219 176.016 176.117 0.197 0.000 1.048 910 I CA -1.140 60.319 61.300 0.264 0.000 1.062 910 I CB 2.267 40.432 38.000 0.275 0.000 1.238 910 I HN -0.157 nan 8.210 nan 0.000 0.426 911 V N 7.107 127.160 119.914 0.233 0.000 2.720 911 V HA -0.023 4.097 4.120 -0.000 0.000 0.307 911 V C 0.449 176.628 176.094 0.141 0.000 1.071 911 V CA 0.428 62.827 62.300 0.164 0.000 1.199 911 V CB 0.552 32.482 31.823 0.178 0.000 0.900 911 V HN 0.640 nan 8.190 nan 0.000 0.494 912 K N 5.828 126.287 120.400 0.098 0.000 2.297 912 K HA 0.156 4.476 4.320 -0.000 0.000 0.286 912 K C -0.547 176.116 176.600 0.106 0.000 1.053 912 K CA -0.263 56.083 56.287 0.097 0.000 0.940 912 K CB 0.613 33.152 32.500 0.064 0.000 1.019 912 K HN 0.720 nan 8.250 nan 0.000 0.475 913 Y N 3.518 123.822 120.300 0.006 0.000 2.620 913 Y HA -0.123 4.427 4.550 -0.000 0.000 0.330 913 Y C 0.623 176.525 175.900 0.003 0.000 1.186 913 Y CA 0.972 59.066 58.100 -0.011 0.000 1.467 913 Y CB 0.580 39.026 38.460 -0.024 0.000 1.262 913 Y HN 0.567 nan 8.280 nan 0.000 0.550 914 K N 3.950 123.980 120.400 -0.617 0.000 2.367 914 K HA 0.422 4.742 4.320 -0.000 0.000 0.198 914 K C 0.513 176.745 176.600 -0.614 0.000 1.132 914 K CA 0.449 56.473 56.287 -0.439 0.000 0.941 914 K CB 0.833 33.184 32.500 -0.249 0.000 1.052 914 K HN 0.912 nan 8.250 nan 0.000 0.507 915 G N 0.630 108.776 108.800 -1.090 0.000 2.360 915 G HA2 0.264 4.224 3.960 -0.000 0.000 0.276 915 G HA3 0.264 4.224 3.960 -0.000 0.000 0.276 915 G C -1.745 172.942 174.900 -0.356 0.000 1.256 915 G CA -0.347 44.394 45.100 -0.598 0.000 0.890 915 G HN 0.040 nan 8.290 nan 0.000 0.486 916 V N -3.108 116.740 119.914 -0.109 0.000 3.102 916 V HA 0.874 4.994 4.120 -0.000 0.000 0.312 916 V C -0.404 175.543 176.094 -0.244 0.000 1.135 916 V CA -0.729 61.447 62.300 -0.207 0.000 1.022 916 V CB 1.261 32.923 31.823 -0.269 0.000 1.056 916 V HN 1.850 nan 8.190 nan 0.000 0.436 917 C N 2.777 121.884 119.300 -0.322 0.000 2.535 917 C HA 0.879 5.339 4.460 -0.000 0.000 0.319 917 C C -0.792 174.005 174.990 -0.321 0.000 1.171 917 C CA -0.335 58.533 59.018 -0.251 0.000 1.394 917 C CB 0.511 28.220 27.740 -0.052 0.000 1.990 917 C HN 0.882 nan 8.230 nan 0.000 0.466 925 L N 0.978 122.331 121.223 0.217 0.000 2.540 925 L HA 0.391 4.731 4.340 -0.000 0.000 0.276 925 L C 0.293 177.319 176.870 0.260 0.000 1.212 925 L CA 0.898 55.863 54.840 0.207 0.000 0.893 925 L CB 0.299 42.491 42.059 0.221 0.000 1.138 925 L HN 0.516 nan 8.230 nan 0.000 0.491 926 K N 4.877 125.345 120.400 0.113 0.000 2.426 926 K HA 0.548 4.868 4.320 -0.000 0.000 0.251 926 K C -1.589 175.023 176.600 0.020 0.000 0.941 926 K CA -1.028 55.356 56.287 0.162 0.000 0.808 926 K CB 2.270 34.812 32.500 0.069 0.000 1.265 926 K HN 0.449 nan 8.250 nan 0.000 0.432 927 L N 3.682 124.973 121.223 0.113 0.000 2.287 927 L HA 0.433 4.773 4.340 -0.000 0.000 0.287 927 L C -1.151 175.667 176.870 -0.087 0.000 1.022 927 L CA -0.450 54.384 54.840 -0.010 0.000 0.814 927 L CB 0.756 42.862 42.059 0.080 0.000 1.217 927 L HN 0.455 nan 8.230 nan 0.000 0.420 928 I N 6.197 126.599 120.570 -0.280 0.000 2.336 928 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 928 I C 0.023 175.906 176.117 -0.390 0.000 0.991 928 I CA -0.202 60.824 61.300 -0.457 0.000 1.227 928 I CB 1.030 38.448 38.000 -0.971 0.000 1.366 928 I HN 0.750 nan 8.210 nan 0.000 0.466 929 M N 4.329 123.788 119.600 -0.235 0.000 2.690 929 M HA 0.365 4.845 4.480 -0.000 0.000 0.302 929 M C 0.054 176.307 176.300 -0.078 0.000 1.234 929 M CA -0.821 54.408 55.300 -0.118 0.000 0.853 929 M CB 2.650 35.253 32.600 0.005 0.000 1.748 929 M HN 0.561 nan 8.290 nan 0.000 0.469 930 E N 0.613 120.801 120.200 -0.019 0.000 2.422 930 E HA 0.001 4.351 4.350 -0.000 0.000 0.260 930 E C -1.518 175.131 176.600 0.082 0.000 1.108 930 E CA -0.200 56.218 56.400 0.030 0.000 0.943 930 E CB 0.599 30.319 29.700 0.034 0.000 0.961 930 E HN 0.552 nan 8.360 nan 0.000 0.443 931 Y N 2.501 122.784 120.300 -0.029 0.000 2.328 931 Y HA 0.348 4.898 4.550 -0.000 0.000 0.337 931 Y C -1.143 174.742 175.900 -0.024 0.000 1.008 931 Y CA -1.029 57.053 58.100 -0.030 0.000 1.129 931 Y CB 0.837 39.274 38.460 -0.040 0.000 1.185 931 Y HN 0.444 nan 8.280 nan 0.000 0.476 932 L N 9.679 130.561 121.223 -0.568 0.000 2.262 932 L HA 0.360 4.700 4.340 -0.000 0.000 0.288 932 L C -1.621 174.793 176.870 -0.760 0.000 1.035 932 L CA -1.831 52.723 54.840 -0.477 0.000 0.820 932 L CB 1.516 43.437 42.059 -0.229 0.000 1.204 932 L HN 0.597 nan 8.230 nan 0.000 0.424 933 P HA -0.105 nan 4.420 nan 0.000 0.233 933 P C 0.612 177.532 177.300 -0.634 0.000 1.167 933 P CA 1.027 63.700 63.100 -0.711 0.000 0.770 933 P CB 0.112 31.531 31.700 -0.468 0.000 0.837 934 Y N -0.362 119.824 120.300 -0.190 0.000 2.457 934 Y HA 0.380 4.930 4.550 -0.000 0.000 0.263 934 Y C 1.854 177.722 175.900 -0.054 0.000 1.164 934 Y CA 0.549 58.606 58.100 -0.072 0.000 1.274 934 Y CB -0.272 38.102 38.460 -0.144 0.000 1.097 934 Y HN 0.043 nan 8.280 nan 0.000 0.523 935 G N 0.288 109.057 108.800 -0.051 0.000 2.593 935 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.237 935 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.237 935 G C -0.174 174.716 174.900 -0.016 0.000 1.312 935 G CA -0.258 44.830 45.100 -0.021 0.000 0.896 935 G HN 0.366 nan 8.290 nan 0.000 0.574 936 S N -0.762 114.949 115.700 0.018 0.000 2.565 936 S HA 0.406 4.876 4.470 -0.000 0.000 0.276 936 S C 1.553 176.175 174.600 0.036 0.000 1.326 936 S CA 0.363 58.566 58.200 0.006 0.000 1.045 936 S CB 1.185 64.394 63.200 0.014 0.000 0.918 936 S HN 1.710 nan 8.310 nan 0.000 0.505 937 L N 5.292 126.506 121.223 -0.015 0.000 2.131 937 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 937 L C 2.482 179.401 176.870 0.082 0.000 1.092 937 L CA 1.812 56.651 54.840 -0.002 0.000 0.759 937 L CB -0.945 41.060 42.059 -0.090 0.000 0.903 937 L HN 0.890 nan 8.230 nan 0.000 0.435 938 R N -0.572 119.968 120.500 0.066 0.000 2.096 938 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 938 R C 1.821 178.179 176.300 0.098 0.000 1.139 938 R CA 2.094 58.244 56.100 0.083 0.000 0.952 938 R CB -0.207 30.137 30.300 0.073 0.000 0.854 938 R HN 0.463 nan 8.270 nan 0.000 0.436 939 D N -0.898 119.565 120.400 0.106 0.000 2.120 939 D HA -0.164 4.476 4.640 -0.000 0.000 0.202 939 D C 1.639 178.027 176.300 0.147 0.000 0.972 939 D CA 0.994 55.058 54.000 0.107 0.000 0.837 939 D CB -0.555 40.304 40.800 0.098 0.000 0.989 939 D HN 0.249 nan 8.370 nan 0.000 0.469 940 Y N 1.480 121.827 120.300 0.077 0.000 2.151 940 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 940 Y C 2.206 178.210 175.900 0.174 0.000 1.166 940 Y CA 1.145 59.340 58.100 0.160 0.000 1.163 940 Y CB -0.313 38.212 38.460 0.109 0.000 0.974 940 Y HN -0.095 nan 8.280 nan 0.000 0.511 941 L N 0.730 122.096 121.223 0.238 0.000 2.012 941 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 941 L C 2.222 179.161 176.870 0.114 0.000 1.073 941 L CA 1.989 56.930 54.840 0.169 0.000 0.748 941 L CB -1.026 41.106 42.059 0.122 0.000 0.891 941 L HN 0.371 nan 8.230 nan 0.000 0.431 942 Q N -0.691 119.154 119.800 0.075 0.000 2.050 942 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 942 Q C 2.214 178.173 176.000 -0.067 0.000 0.980 942 Q CA 1.991 57.813 55.803 0.032 0.000 0.840 942 Q CB -0.233 28.521 28.738 0.026 0.000 0.898 942 Q HN 0.487 nan 8.270 nan 0.000 0.424 943 K N -0.358 119.945 120.400 -0.162 0.000 2.147 943 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 943 K C 1.033 177.276 176.600 -0.595 0.000 1.049 943 K CA 0.877 56.931 56.287 -0.388 0.000 0.936 943 K CB 0.160 32.354 32.500 -0.510 0.000 0.722 943 K HN 0.300 nan 8.250 nan 0.000 0.446 944 H N -0.080 118.867 119.070 -0.204 0.000 2.512 944 H HA 0.092 4.648 4.556 -0.000 0.000 0.276 944 H C 0.978 176.249 175.328 -0.094 0.000 1.126 944 H CA 0.065 55.980 56.048 -0.221 0.000 1.060 944 H CB 0.559 30.041 29.762 -0.467 0.000 1.646 944 H HN 0.239 nan 8.280 nan 0.000 0.571 945 K N 1.000 121.410 120.400 0.017 0.000 2.152 945 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 945 K C 1.129 177.671 176.600 -0.098 0.000 1.048 945 K CA 1.423 57.724 56.287 0.024 0.000 0.933 945 K CB 0.062 32.525 32.500 -0.061 0.000 0.721 945 K HN 0.218 nan 8.250 nan 0.000 0.447 946 E N 0.592 120.740 120.200 -0.087 0.000 2.204 946 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 946 E C 2.100 178.669 176.600 -0.053 0.000 0.990 946 E CA 0.862 57.208 56.400 -0.089 0.000 0.821 946 E CB 0.063 29.719 29.700 -0.073 0.000 0.750 946 E HN 0.372 nan 8.360 nan 0.000 0.477 947 R N 0.009 120.505 120.500 -0.007 0.000 2.189 947 R HA 0.161 4.501 4.340 -0.000 0.000 0.203 947 R C 0.553 176.861 176.300 0.014 0.000 1.012 947 R CA 0.207 56.309 56.100 0.003 0.000 1.015 947 R CB 0.395 30.706 30.300 0.018 0.000 0.938 947 R HN 0.061 nan 8.270 nan 0.000 0.472 948 I N 3.009 123.617 120.570 0.064 0.000 2.291 948 I HA 0.033 4.203 4.170 -0.000 0.000 0.290 948 I C -0.242 175.940 176.117 0.109 0.000 1.050 948 I CA -0.705 60.660 61.300 0.109 0.000 1.245 948 I CB 0.701 38.832 38.000 0.219 0.000 1.405 948 I HN 0.094 nan 8.210 nan 0.000 0.478 949 D N 3.711 124.118 120.400 0.011 0.000 2.529 949 D HA 0.125 4.765 4.640 -0.000 0.000 0.273 949 D C 0.854 177.165 176.300 0.019 0.000 1.197 949 D CA -0.284 53.692 54.000 -0.039 0.000 1.070 949 D CB 0.392 41.137 40.800 -0.091 0.000 1.134 949 D HN 0.459 nan 8.370 nan 0.000 0.590 950 H N -1.108 117.990 119.070 0.047 0.000 2.389 950 H HA 0.032 4.588 4.556 -0.000 0.000 0.299 950 H C 1.946 177.307 175.328 0.055 0.000 1.081 950 H CA 0.561 56.654 56.048 0.075 0.000 1.345 950 H CB 0.183 30.095 29.762 0.249 0.000 1.393 950 H HN 0.270 nan 8.280 nan 0.000 0.520 951 I N 1.003 121.656 120.570 0.139 0.000 2.361 951 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 951 I C 2.328 178.421 176.117 -0.040 0.000 1.133 951 I CA 1.071 62.408 61.300 0.062 0.000 1.413 951 I CB 0.085 38.106 38.000 0.035 0.000 1.073 951 I HN 0.086 nan 8.210 nan 0.000 0.424 952 K N 1.131 121.464 120.400 -0.111 0.000 2.057 952 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 952 K C 1.911 178.218 176.600 -0.489 0.000 1.050 952 K CA 1.635 57.738 56.287 -0.307 0.000 0.935 952 K CB -0.543 31.799 32.500 -0.263 0.000 0.715 952 K HN 0.301 nan 8.250 nan 0.000 0.439 953 L N 0.416 121.470 121.223 -0.282 0.000 2.043 953 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 953 L C 2.272 179.124 176.870 -0.030 0.000 1.075 953 L CA 1.362 56.070 54.840 -0.220 0.000 0.752 953 L CB -0.446 41.336 42.059 -0.461 0.000 0.891 953 L HN 0.213 nan 8.230 nan 0.000 0.432 954 L N -0.890 120.366 121.223 0.054 0.000 2.217 954 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 954 L C 2.611 179.519 176.870 0.064 0.000 1.107 954 L CA 0.811 55.727 54.840 0.128 0.000 0.783 954 L CB -0.477 41.671 42.059 0.148 0.000 0.919 954 L HN 0.401 nan 8.230 nan 0.000 0.442 955 Q N -0.195 119.573 119.800 -0.053 0.000 2.084 955 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 955 Q C 2.254 178.298 176.000 0.073 0.000 0.978 955 Q CA 1.767 57.542 55.803 -0.046 0.000 0.844 955 Q CB -0.075 28.567 28.738 -0.159 0.000 0.898 955 Q HN 0.400 nan 8.270 nan 0.000 0.426 956 Y N 0.616 120.952 120.300 0.059 0.000 2.181 956 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 956 Y C 2.592 178.556 175.900 0.107 0.000 1.146 956 Y CA 1.520 59.654 58.100 0.057 0.000 1.164 956 Y CB -1.060 37.419 38.460 0.031 0.000 0.982 956 Y HN 0.143 nan 8.280 nan 0.000 0.515 957 T N -0.861 113.874 114.554 0.302 0.000 2.684 957 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 957 T C 2.286 177.174 174.700 0.313 0.000 1.036 957 T CA 1.823 64.122 62.100 0.332 0.000 1.148 957 T CB -0.617 68.444 68.868 0.322 0.000 0.863 957 T HN 0.371 nan 8.240 nan 0.000 0.436 958 S N 0.740 116.570 115.700 0.216 0.000 2.359 958 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 958 S C 2.178 176.866 174.600 0.146 0.000 1.035 958 S CA 1.575 59.869 58.200 0.157 0.000 1.018 958 S CB -0.364 62.904 63.200 0.113 0.000 0.876 958 S HN 0.552 nan 8.310 nan 0.000 0.448 959 Q N -0.021 119.876 119.800 0.162 0.000 2.124 959 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 959 Q C 2.181 178.260 176.000 0.131 0.000 0.977 959 Q CA 1.710 57.603 55.803 0.149 0.000 0.850 959 Q CB -0.265 28.565 28.738 0.154 0.000 0.901 959 Q HN 0.603 nan 8.270 nan 0.000 0.429 960 I N -0.198 120.466 120.570 0.157 0.000 2.252 960 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 960 I C 2.271 178.396 176.117 0.015 0.000 1.102 960 I CA 0.651 62.026 61.300 0.125 0.000 1.385 960 I CB -0.256 37.892 38.000 0.247 0.000 1.064 960 I HN 0.306 nan 8.210 nan 0.000 0.414 961 C N 0.844 120.167 119.300 0.040 0.000 2.413 961 C HA -0.166 4.294 4.460 -0.000 0.000 0.276 961 C C 2.742 177.658 174.990 -0.123 0.000 1.248 961 C CA 0.932 59.881 59.018 -0.116 0.000 1.742 961 C CB -1.006 26.703 27.740 -0.051 0.000 2.017 961 C HN 0.432 nan 8.230 nan 0.000 0.481 962 K N 0.514 120.903 120.400 -0.018 0.000 2.057 962 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 962 K C 2.286 178.780 176.600 -0.177 0.000 1.050 962 K CA 1.532 57.824 56.287 0.008 0.000 0.935 962 K CB -0.508 32.080 32.500 0.146 0.000 0.715 962 K HN 0.577 nan 8.250 nan 0.000 0.439 963 G N 1.196 109.877 108.800 -0.198 0.000 2.440 963 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 963 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 963 G C 1.453 176.200 174.900 -0.254 0.000 1.154 963 G CA 0.676 45.566 45.100 -0.350 0.000 0.767 963 G HN 0.065 nan 8.290 nan 0.000 0.552 964 M N 0.383 119.760 119.600 -0.372 0.000 2.254 964 M HA 0.063 4.543 4.480 -0.000 0.000 0.265 964 M C 2.209 178.217 176.300 -0.487 0.000 1.066 964 M CA 0.874 55.789 55.300 -0.642 0.000 1.123 964 M CB -0.908 30.752 32.600 -1.567 0.000 1.388 964 M HN 0.475 nan 8.290 nan 0.000 0.425 965 E N -0.424 119.598 120.200 -0.297 0.000 2.051 965 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 965 E C 2.074 178.664 176.600 -0.017 0.000 0.991 965 E CA 1.356 57.734 56.400 -0.036 0.000 0.799 965 E CB -0.253 29.469 29.700 0.037 0.000 0.748 965 E HN 0.441 nan 8.360 nan 0.000 0.449 966 Y N 1.305 121.487 120.300 -0.197 0.000 2.128 966 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 966 Y C 2.047 177.863 175.900 -0.140 0.000 1.154 966 Y CA 1.657 59.649 58.100 -0.180 0.000 1.149 966 Y CB -0.360 37.893 38.460 -0.345 0.000 0.976 966 Y HN 0.075 nan 8.280 nan 0.000 0.505 967 L N -0.526 120.593 121.223 -0.173 0.000 2.013 967 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 967 L C 2.613 179.378 176.870 -0.176 0.000 1.073 967 L CA 1.763 56.517 54.840 -0.144 0.000 0.753 967 L CB -1.377 40.730 42.059 0.080 0.000 0.890 967 L HN 0.498 nan 8.230 nan 0.000 0.432 968 G N -0.704 108.046 108.800 -0.084 0.000 2.442 968 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 968 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 968 G C 1.570 176.404 174.900 -0.110 0.000 1.141 968 G CA 1.357 46.443 45.100 -0.024 0.000 0.763 968 G HN 0.504 nan 8.290 nan 0.000 0.554 969 T N -1.288 113.154 114.554 -0.188 0.000 3.007 969 T HA 0.070 4.420 4.350 -0.000 0.000 0.270 969 T C 1.914 176.421 174.700 -0.322 0.000 1.107 969 T CA 1.074 63.048 62.100 -0.210 0.000 1.118 969 T CB -0.051 68.704 68.868 -0.188 0.000 0.889 969 T HN 0.216 nan 8.240 nan 0.000 0.506 970 K N 0.787 120.879 120.400 -0.513 0.000 2.374 970 K HA 0.240 4.560 4.320 -0.000 0.000 0.196 970 K C 0.424 176.668 176.600 -0.593 0.000 1.023 970 K CA -0.200 55.642 56.287 -0.742 0.000 1.103 970 K CB 0.166 31.811 32.500 -1.424 0.000 0.848 970 K HN 0.390 nan 8.250 nan 0.000 0.528 971 R N 0.704 121.033 120.500 -0.285 0.000 3.525 971 R HA -0.172 4.168 4.340 -0.000 0.000 0.276 971 R C -0.943 175.419 176.300 0.105 0.000 1.116 971 R CA 0.576 56.633 56.100 -0.070 0.000 0.745 971 R CB -1.871 28.410 30.300 -0.032 0.000 1.185 971 R HN 0.102 nan 8.270 nan 0.000 0.454 972 Y N 0.401 120.698 120.300 -0.005 0.000 2.323 972 Y HA 0.398 4.948 4.550 -0.000 0.000 0.331 972 Y C 0.961 176.913 175.900 0.088 0.000 1.092 972 Y CA -1.700 56.419 58.100 0.031 0.000 1.150 972 Y CB 0.817 39.291 38.460 0.024 0.000 1.200 972 Y HN -0.060 nan 8.280 nan 0.000 0.472 973 I N 3.513 124.239 120.570 0.260 0.000 2.378 973 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 973 I C 1.203 177.442 176.117 0.202 0.000 0.992 973 I CA -0.677 60.763 61.300 0.233 0.000 1.154 973 I CB 1.208 39.327 38.000 0.198 0.000 1.315 973 I HN 0.769 nan 8.210 nan 0.000 0.448 974 H N 7.369 126.542 119.070 0.172 0.000 2.355 974 H HA 0.065 4.621 4.556 -0.000 0.000 0.303 974 H C 0.522 175.891 175.328 0.068 0.000 1.061 974 H CA 1.448 57.570 56.048 0.124 0.000 1.368 974 H CB 0.623 30.445 29.762 0.101 0.000 1.412 974 H HN 0.582 nan 8.280 nan 0.000 0.523 975 R N -0.667 119.969 120.500 0.226 0.000 3.953 975 R HA -0.187 4.153 4.340 -0.000 0.000 0.448 975 R C -0.247 176.208 176.300 0.258 0.000 1.016 975 R CA 1.355 57.545 56.100 0.150 0.000 1.398 975 R CB -1.604 28.544 30.300 -0.253 0.000 2.021 975 R HN 0.320 nan 8.270 nan 0.000 0.538 976 D N 0.434 121.050 120.400 0.360 0.000 2.740 976 D HA 0.267 4.907 4.640 -0.000 0.000 0.301 976 D C -0.382 176.109 176.300 0.318 0.000 1.408 976 D CA -0.190 53.976 54.000 0.277 0.000 0.808 976 D CB 0.357 41.187 40.800 0.049 0.000 1.128 976 D HN 0.100 nan 8.370 nan 0.000 0.465 977 L N 1.405 122.839 121.223 0.352 0.000 2.477 977 L HA 0.487 4.827 4.340 -0.000 0.000 0.272 977 L C 0.101 177.072 176.870 0.167 0.000 1.157 977 L CA 0.113 55.042 54.840 0.148 0.000 0.889 977 L CB 0.571 42.772 42.059 0.237 0.000 1.158 977 L HN 0.161 nan 8.230 nan 0.000 0.473 978 A N 1.596 124.439 122.820 0.039 0.000 2.599 978 A HA 0.387 4.707 4.320 -0.000 0.000 0.294 978 A C 0.507 178.116 177.584 0.042 0.000 1.055 978 A CA 0.012 52.049 52.037 0.001 0.000 0.683 978 A CB 1.013 19.670 19.000 -0.572 0.000 1.278 978 A HN 0.744 nan 8.150 nan 0.000 0.412 979 T N -0.800 113.838 114.554 0.139 0.000 2.849 979 T HA -0.215 4.135 4.350 -0.000 0.000 0.270 979 T C 1.538 176.251 174.700 0.022 0.000 1.066 979 T CA 1.753 63.903 62.100 0.083 0.000 1.130 979 T CB -0.535 68.403 68.868 0.116 0.000 0.864 979 T HN 0.912 nan 8.240 nan 0.000 0.481 980 R N 1.231 121.725 120.500 -0.011 0.000 2.237 980 R HA 0.082 4.422 4.340 -0.000 0.000 0.219 980 R C 1.392 177.662 176.300 -0.049 0.000 1.080 980 R CA 1.235 57.314 56.100 -0.034 0.000 0.995 980 R CB -0.440 29.820 30.300 -0.067 0.000 0.875 980 R HN 0.296 nan 8.270 nan 0.000 0.462 981 N N 0.387 119.049 118.700 -0.062 0.000 2.230 981 N HA 0.143 4.883 4.740 -0.000 0.000 0.202 981 N C -0.595 174.870 175.510 -0.075 0.000 1.119 981 N CA 0.095 53.106 53.050 -0.066 0.000 0.851 981 N CB 0.613 39.064 38.487 -0.061 0.000 0.990 981 N HN 0.130 nan 8.380 nan 0.000 0.497 982 I N 1.668 122.202 120.570 -0.060 0.000 2.392 982 I HA 0.358 4.528 4.170 -0.000 0.000 0.295 982 I C 0.338 176.411 176.117 -0.074 0.000 0.985 982 I CA -0.615 60.645 61.300 -0.067 0.000 1.221 982 I CB 1.311 39.277 38.000 -0.055 0.000 1.366 982 I HN -0.228 nan 8.210 nan 0.000 0.467 983 L N 5.419 126.593 121.223 -0.083 0.000 2.322 983 L HA 0.635 4.975 4.340 -0.000 0.000 0.269 983 L C -0.479 176.289 176.870 -0.169 0.000 1.012 983 L CA -1.094 53.685 54.840 -0.103 0.000 0.815 983 L CB 2.207 44.220 42.059 -0.076 0.000 1.295 983 L HN 0.157 nan 8.230 nan 0.000 0.438 984 V N 1.014 120.802 119.914 -0.211 0.000 2.357 984 V HA 0.139 4.259 4.120 -0.000 0.000 0.284 984 V C 0.762 176.752 176.094 -0.172 0.000 1.018 984 V CA -0.288 61.812 62.300 -0.335 0.000 0.841 984 V CB 1.235 32.660 31.823 -0.662 0.000 0.991 984 V HN 0.898 nan 8.190 nan 0.000 0.437 985 E N 4.481 124.597 120.200 -0.140 0.000 2.076 985 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 985 E C 0.572 177.212 176.600 0.066 0.000 0.979 985 E CA 1.292 57.670 56.400 -0.035 0.000 0.807 985 E CB 0.422 30.100 29.700 -0.038 0.000 0.761 985 E HN 0.952 nan 8.360 nan 0.000 0.454 986 N N -2.028 116.607 118.700 -0.110 0.000 3.277 986 N HA -0.073 4.667 4.740 -0.000 0.000 0.278 986 N C -0.056 175.246 175.510 -0.346 0.000 1.544 986 N CA -0.195 52.711 53.050 -0.240 0.000 0.869 986 N CB 0.210 38.660 38.487 -0.060 0.000 1.584 986 N HN -0.016 nan 8.380 nan 0.000 0.564 987 E N -1.212 118.816 120.200 -0.287 0.000 2.401 987 E HA -0.100 4.250 4.350 -0.000 0.000 0.199 987 E C -0.079 176.581 176.600 0.100 0.000 1.023 987 E CA 0.993 57.344 56.400 -0.082 0.000 0.859 987 E CB -0.356 29.321 29.700 -0.037 0.000 0.780 987 E HN 0.451 nan 8.360 nan 0.000 0.523 988 N N 0.351 119.079 118.700 0.046 0.000 2.184 988 N HA 0.100 4.840 4.740 -0.000 0.000 0.206 988 N C -0.580 174.999 175.510 0.114 0.000 1.151 988 N CA 0.034 53.144 53.050 0.100 0.000 0.878 988 N CB 0.888 39.394 38.487 0.031 0.000 1.014 988 N HN 0.051 nan 8.380 nan 0.000 0.512 989 R N 0.958 121.484 120.500 0.042 0.000 2.533 989 R HA 0.373 4.713 4.340 -0.000 0.000 0.288 989 R C -1.319 174.924 176.300 -0.096 0.000 1.039 989 R CA -0.574 55.531 56.100 0.008 0.000 0.909 989 R CB 1.057 31.353 30.300 -0.007 0.000 1.195 989 R HN -0.143 nan 8.270 nan 0.000 0.438 990 V N 0.063 119.930 119.914 -0.080 0.000 2.919 990 V HA 0.763 4.883 4.120 -0.000 0.000 0.316 990 V C -0.892 175.177 176.094 -0.041 0.000 1.077 990 V CA -0.846 61.364 62.300 -0.149 0.000 0.977 990 V CB 2.202 33.872 31.823 -0.254 0.000 1.039 990 V HN 0.759 nan 8.190 nan 0.000 0.441 991 K N 2.724 123.100 120.400 -0.039 0.000 2.498 991 K HA 0.585 4.905 4.320 -0.000 0.000 0.254 991 K C -1.255 175.360 176.600 0.025 0.000 0.933 991 K CA -0.781 55.524 56.287 0.030 0.000 0.806 991 K CB 2.844 35.374 32.500 0.051 0.000 1.301 991 K HN 0.699 nan 8.250 nan 0.000 0.432 992 I N 1.759 122.365 120.570 0.060 0.000 2.662 992 I HA -0.032 4.138 4.170 -0.000 0.000 0.285 992 I C 1.261 177.416 176.117 0.063 0.000 1.161 992 I CA 0.583 61.873 61.300 -0.016 0.000 1.415 992 I CB 0.424 38.402 38.000 -0.037 0.000 1.385 992 I HN 0.934 nan 8.210 nan 0.000 0.552 993 G N 4.250 113.031 108.800 -0.032 0.000 3.192 993 G HA2 0.115 4.075 3.960 -0.000 0.000 0.239 993 G HA3 0.115 4.075 3.960 -0.000 0.000 0.239 993 G C -0.229 174.713 174.900 0.070 0.000 1.084 993 G CA 0.054 45.193 45.100 0.064 0.000 0.784 993 G HN 0.639 nan 8.290 nan 0.000 0.540 994 D N -1.426 118.900 120.400 -0.122 0.000 2.927 994 D HA 0.489 5.129 4.640 -0.000 0.000 0.219 994 D C -0.916 175.155 176.300 -0.382 0.000 1.248 994 D CA -0.648 53.315 54.000 -0.061 0.000 0.861 994 D CB 1.344 42.122 40.800 -0.036 0.000 1.677 994 D HN -0.102 nan 8.370 nan 0.000 0.511 995 F N 1.657 121.634 119.950 0.044 0.000 2.791 995 F HA 0.329 4.856 4.527 -0.000 0.000 0.316 995 F C 1.885 177.619 175.800 -0.110 0.000 1.134 995 F CA -0.538 57.414 58.000 -0.079 0.000 1.222 995 F CB 1.103 40.088 39.000 -0.024 0.000 1.034 995 F HN 0.544 nan 8.300 nan 0.000 0.516 996 G N 0.555 109.367 108.800 0.021 0.000 2.475 996 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 996 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 996 G C 1.374 176.259 174.900 -0.025 0.000 1.125 996 G CA 0.900 46.017 45.100 0.028 0.000 0.755 996 G HN 0.401 nan 8.290 nan 0.000 0.565 997 L N 0.612 121.759 121.223 -0.127 0.000 2.693 997 L HA 0.170 4.510 4.340 -0.000 0.000 0.235 997 L C 0.463 177.223 176.870 -0.184 0.000 1.127 997 L CA -0.221 54.532 54.840 -0.145 0.000 0.914 997 L CB 0.216 42.180 42.059 -0.158 0.000 1.193 997 L HN -0.033 nan 8.230 nan 0.000 0.502 998 T N 2.029 116.478 114.554 -0.174 0.000 2.870 998 T HA 0.171 4.521 4.350 -0.000 0.000 0.300 998 T C 0.292 174.923 174.700 -0.116 0.000 0.989 998 T CA 0.102 62.122 62.100 -0.134 0.000 1.139 998 T CB 0.846 69.698 68.868 -0.027 0.000 0.920 998 T HN -0.048 nan 8.240 nan 0.000 0.537 999 K N 2.366 122.718 120.400 -0.080 0.000 2.259 999 K HA 0.546 4.866 4.320 -0.000 0.000 0.249 999 K C -0.685 175.916 176.600 0.003 0.000 0.942 999 K CA -0.814 55.439 56.287 -0.057 0.000 0.816 999 K CB 2.193 34.668 32.500 -0.042 0.000 1.155 999 K HN 0.299 nan 8.250 nan 0.000 0.428 1000 V N 3.477 123.398 119.914 0.012 0.000 2.432 1000 V HA 0.263 4.383 4.120 -0.000 0.000 0.275 1000 V C 0.712 176.867 176.094 0.103 0.000 1.043 1000 V CA -0.888 61.491 62.300 0.131 0.000 0.925 1000 V CB 0.772 32.666 31.823 0.119 0.000 0.985 1000 V HN 0.544 nan 8.190 nan 0.000 0.466 1001 L N 6.630 127.925 121.223 0.120 0.000 2.485 1001 L HA 0.187 4.527 4.340 -0.000 0.000 0.275 1001 L C -1.863 175.042 176.870 0.059 0.000 1.207 1001 L CA -1.182 53.707 54.840 0.082 0.000 0.855 1001 L CB 0.115 42.219 42.059 0.075 0.000 1.114 1001 L HN 0.465 nan 8.230 nan 0.000 0.485 1002 P HA -0.002 nan 4.420 nan 0.000 0.268 1002 P C 0.389 177.705 177.300 0.027 0.000 1.208 1002 P CA -0.252 62.867 63.100 0.032 0.000 0.777 1002 P CB 0.620 32.336 31.700 0.027 0.000 0.875 1003 Q N 0.589 120.401 119.800 0.020 0.000 2.297 1003 Q HA -0.133 4.206 4.340 -0.000 0.000 0.208 1003 Q C 1.085 177.092 176.000 0.011 0.000 0.981 1003 Q CA 1.952 57.763 55.803 0.013 0.000 0.876 1003 Q CB -0.815 27.928 28.738 0.009 0.000 0.921 1003 Q HN 0.724 nan 8.270 nan 0.000 0.446 1004 D N -2.555 117.853 120.400 0.013 0.000 2.469 1004 D HA 0.138 4.778 4.640 -0.000 0.000 0.213 1004 D C 0.215 176.522 176.300 0.013 0.000 1.135 1004 D CA -0.116 53.890 54.000 0.010 0.000 0.834 1004 D CB 0.443 41.248 40.800 0.008 0.000 1.009 1004 D HN 0.077 nan 8.370 nan 0.000 0.507 1005 K N 0.665 121.076 120.400 0.018 0.000 2.435 1005 K HA 0.374 4.694 4.320 -0.000 0.000 0.251 1005 K C 0.047 176.663 176.600 0.027 0.000 0.954 1005 K CA -0.540 55.759 56.287 0.020 0.000 0.820 1005 K CB 2.857 35.370 32.500 0.022 0.000 1.292 1005 K HN -0.111 nan 8.250 nan 0.000 0.436 1010 V N 2.647 122.671 119.914 0.183 0.000 2.370 1010 V HA 0.516 4.636 4.120 -0.000 0.000 0.283 1010 V C 0.512 176.658 176.094 0.087 0.000 1.023 1010 V CA -0.475 61.884 62.300 0.098 0.000 0.857 1010 V CB 0.955 32.783 31.823 0.008 0.000 0.985 1010 V HN 0.848 nan 8.190 nan 0.000 0.443 1016 S N 2.899 118.527 115.700 -0.119 0.000 2.526 1016 S HA 0.829 5.299 4.470 -0.000 0.000 0.293 1016 S C -2.486 171.893 174.600 -0.368 0.000 1.092 1016 S CA -1.157 56.922 58.200 -0.200 0.000 0.980 1016 S CB 2.036 65.142 63.200 -0.157 0.000 1.048 1016 S HN 0.628 nan 8.310 nan 0.000 0.483 1017 P HA 0.209 nan 4.420 nan 0.000 0.237 1017 P C 0.891 177.948 177.300 -0.405 0.000 1.788 1017 P CA -0.253 62.672 63.100 -0.292 0.000 1.061 1017 P CB -0.753 30.825 31.700 -0.203 0.000 1.967 1018 I N -3.383 116.870 120.570 -0.529 0.000 2.454 1018 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 1018 I C 0.978 176.890 176.117 -0.343 0.000 1.156 1018 I CA 1.264 62.192 61.300 -0.620 0.000 1.433 1018 I CB -0.898 36.688 38.000 -0.689 0.000 1.082 1018 I HN -0.141 nan 8.210 nan 0.000 0.432 1019 F N 0.018 120.058 119.950 0.149 0.000 2.802 1019 F HA 0.100 4.627 4.527 -0.000 0.000 0.300 1019 F C 1.788 177.680 175.800 0.153 0.000 1.168 1019 F CA 0.357 58.421 58.000 0.106 0.000 1.433 1019 F CB -0.452 38.648 39.000 0.167 0.000 1.115 1019 F HN 0.219 nan 8.300 nan 0.000 0.582 1020 W N -1.976 119.497 121.300 0.290 0.000 3.177 1020 W HA 0.111 4.771 4.660 -0.000 0.000 0.309 1020 W C -0.065 176.796 176.519 0.571 0.000 1.224 1020 W CA -0.173 57.432 57.345 0.434 0.000 1.718 1020 W CB 0.093 29.781 29.460 0.379 0.000 1.078 1020 W HN -0.210 nan 8.180 nan 0.000 0.618 1021 Y N 1.399 121.882 120.300 0.304 0.000 2.304 1021 Y HA 0.393 4.943 4.550 -0.000 0.000 0.328 1021 Y C 0.854 176.469 175.900 -0.476 0.000 1.123 1021 Y CA -1.530 56.588 58.100 0.029 0.000 1.218 1021 Y CB 0.306 38.733 38.460 -0.054 0.000 1.207 1021 Y HN -0.231 nan 8.280 nan 0.000 0.495 1022 A N 6.650 129.049 122.820 -0.702 0.000 2.466 1022 A HA 0.215 4.535 4.320 -0.000 0.000 0.238 1022 A C -1.490 175.526 177.584 -0.946 0.000 1.074 1022 A CA -1.036 50.109 52.037 -1.487 0.000 0.774 1022 A CB -0.177 18.326 19.000 -0.827 0.000 1.015 1022 A HN 0.614 nan 8.150 nan 0.000 0.498 1023 P HA -0.244 nan 4.420 nan 0.000 0.216 1023 P C 1.368 178.442 177.300 -0.377 0.000 1.154 1023 P CA 1.827 64.617 63.100 -0.517 0.000 0.865 1023 P CB 0.066 31.528 31.700 -0.395 0.000 0.789 1024 E N -0.490 119.480 120.200 -0.384 0.000 2.204 1024 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 1024 E C 1.637 177.990 176.600 -0.412 0.000 0.989 1024 E CA 1.345 57.557 56.400 -0.314 0.000 0.824 1024 E CB -1.129 28.419 29.700 -0.252 0.000 0.756 1024 E HN 0.162 nan 8.360 nan 0.000 0.477 1025 S N 1.163 116.503 115.700 -0.599 0.000 2.387 1025 S HA 0.029 4.499 4.470 -0.000 0.000 0.226 1025 S C 2.136 176.479 174.600 -0.429 0.000 1.026 1025 S CA 0.816 58.488 58.200 -0.879 0.000 0.972 1025 S CB -0.217 62.147 63.200 -1.393 0.000 0.814 1025 S HN 0.206 nan 8.310 nan 0.000 0.477 1026 L N 1.312 122.380 121.223 -0.258 0.000 2.027 1026 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 1026 L C 2.982 179.785 176.870 -0.112 0.000 1.074 1026 L CA 1.658 56.430 54.840 -0.114 0.000 0.745 1026 L CB -1.215 40.752 42.059 -0.154 0.000 0.898 1026 L HN 0.469 nan 8.230 nan 0.000 0.433 1027 T N -3.474 110.999 114.554 -0.135 0.000 2.896 1027 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 1027 T C 1.331 175.993 174.700 -0.063 0.000 1.050 1027 T CA 0.913 62.968 62.100 -0.075 0.000 1.140 1027 T CB -0.036 68.785 68.868 -0.079 0.000 0.877 1027 T HN 0.373 nan 8.240 nan 0.000 0.457 1028 E N 0.681 120.815 120.200 -0.110 0.000 2.714 1028 E HA 0.465 4.815 4.350 -0.000 0.000 0.219 1028 E C 0.831 177.380 176.600 -0.085 0.000 0.979 1028 E CA 0.279 56.630 56.400 -0.082 0.000 1.092 1028 E CB 0.512 30.158 29.700 -0.090 0.000 1.049 1028 E HN 0.583 nan 8.360 nan 0.000 0.487 1029 S N 2.044 117.671 115.700 -0.122 0.000 3.521 1029 S HA -0.273 4.197 4.470 -0.000 0.000 0.362 1029 S C 0.458 174.980 174.600 -0.129 0.000 1.044 1029 S CA 1.468 59.635 58.200 -0.054 0.000 1.091 1029 S CB -1.580 61.714 63.200 0.156 0.000 0.908 1029 S HN 0.195 nan 8.310 nan 0.000 0.473 1030 K N 0.396 120.562 120.400 -0.391 0.000 2.248 1030 K HA 0.653 4.973 4.320 -0.000 0.000 0.281 1030 K C -0.896 175.348 176.600 -0.594 0.000 1.054 1030 K CA -0.453 55.658 56.287 -0.293 0.000 0.903 1030 K CB 0.184 32.559 32.500 -0.209 0.000 1.077 1030 K HN 0.224 nan 8.250 nan 0.000 0.474 1031 F N 1.709 121.610 119.950 -0.081 0.000 2.532 1031 F HA 0.424 4.951 4.527 -0.000 0.000 0.321 1031 F C 0.286 176.084 175.800 -0.003 0.000 1.089 1031 F CA -0.352 57.609 58.000 -0.064 0.000 0.926 1031 F CB 2.202 41.161 39.000 -0.068 0.000 1.168 1031 F HN 0.644 nan 8.300 nan 0.000 0.459 1032 S N -0.310 115.504 115.700 0.189 0.000 2.661 1032 S HA 0.400 4.870 4.470 -0.000 0.000 0.268 1032 S C -0.084 174.629 174.600 0.189 0.000 1.162 1032 S CA -0.781 57.508 58.200 0.149 0.000 0.817 1032 S CB 0.954 64.201 63.200 0.078 0.000 1.141 1032 S HN 0.236 nan 8.310 nan 0.000 0.477 1033 V N 1.389 121.406 119.914 0.171 0.000 2.332 1033 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 1033 V C 3.041 179.238 176.094 0.172 0.000 1.055 1033 V CA 2.713 65.142 62.300 0.216 0.000 1.038 1033 V CB -1.625 30.302 31.823 0.174 0.000 0.651 1033 V HN 1.021 nan 8.190 nan 0.000 0.450 1034 A N 0.558 123.440 122.820 0.102 0.000 1.972 1034 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 1034 A C 2.499 180.181 177.584 0.164 0.000 1.169 1034 A CA 2.089 54.175 52.037 0.082 0.000 0.635 1034 A CB -0.591 18.443 19.000 0.057 0.000 0.810 1034 A HN 0.702 nan 8.150 nan 0.000 0.446 1035 S N -0.152 115.642 115.700 0.156 0.000 2.414 1035 S HA -0.125 4.344 4.470 -0.000 0.000 0.227 1035 S C 1.358 176.175 174.600 0.361 0.000 1.022 1035 S CA 1.124 59.432 58.200 0.181 0.000 0.958 1035 S CB -0.395 62.789 63.200 -0.028 0.000 0.797 1035 S HN 0.451 nan 8.310 nan 0.000 0.493 1036 D N 1.793 122.424 120.400 0.386 0.000 2.149 1036 D HA -0.047 4.593 4.640 -0.000 0.000 0.198 1036 D C 2.045 178.705 176.300 0.600 0.000 0.990 1036 D CA 0.937 55.253 54.000 0.527 0.000 0.839 1036 D CB -0.512 40.638 40.800 0.583 0.000 0.948 1036 D HN 0.320 nan 8.370 nan 0.000 0.460 1037 V N 0.702 120.804 119.914 0.313 0.000 2.343 1037 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 1037 V C 2.175 178.473 176.094 0.340 0.000 1.051 1037 V CA 1.267 63.603 62.300 0.061 0.000 1.036 1037 V CB -0.477 31.180 31.823 -0.277 0.000 0.654 1037 V HN 0.399 nan 8.190 nan 0.000 0.451 1038 W N 1.086 122.524 121.300 0.231 0.000 2.318 1038 W HA -0.245 4.415 4.660 -0.000 0.000 0.313 1038 W C 2.485 179.286 176.519 0.469 0.000 1.221 1038 W CA 2.378 59.934 57.345 0.351 0.000 1.266 1038 W CB -0.558 29.067 29.460 0.275 0.000 1.150 1038 W HN 0.318 nan 8.180 nan 0.000 0.496 1039 S N 0.390 116.563 115.700 0.788 0.000 2.387 1039 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 1039 S C 1.517 176.481 174.600 0.606 0.000 1.026 1039 S CA 1.307 59.963 58.200 0.760 0.000 0.972 1039 S CB -0.974 62.662 63.200 0.727 0.000 0.814 1039 S HN 0.346 nan 8.310 nan 0.000 0.477 1040 F N 2.826 123.042 119.950 0.444 0.000 2.126 1040 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 1040 F C 2.213 178.153 175.800 0.233 0.000 1.096 1040 F CA 1.428 59.644 58.000 0.359 0.000 1.255 1040 F CB -0.944 38.330 39.000 0.458 0.000 0.997 1040 F HN 0.217 nan 8.300 nan 0.000 0.479 1041 G N 0.079 108.919 108.800 0.066 0.000 2.442 1041 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 1041 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 1041 G C 1.670 176.596 174.900 0.042 0.000 1.141 1041 G CA 1.311 46.234 45.100 -0.294 0.000 0.763 1041 G HN 0.378 nan 8.290 nan 0.000 0.554 1042 V N 0.413 120.567 119.914 0.399 0.000 2.427 1042 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 1042 V C 2.977 179.241 176.094 0.284 0.000 1.051 1042 V CA 1.209 63.719 62.300 0.350 0.000 1.048 1042 V CB -0.268 31.580 31.823 0.042 0.000 0.666 1042 V HN 0.243 nan 8.190 nan 0.000 0.456 1043 V N -0.106 119.952 119.914 0.239 0.000 2.332 1043 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 1043 V C 2.394 178.508 176.094 0.033 0.000 1.055 1043 V CA 2.216 64.624 62.300 0.181 0.000 1.038 1043 V CB -0.547 31.344 31.823 0.113 0.000 0.651 1043 V HN 0.508 nan 8.190 nan 0.000 0.450 1044 L N -0.645 120.466 121.223 -0.187 0.000 2.056 1044 L HA -0.163 4.176 4.340 -0.000 0.000 0.207 1044 L C 2.290 179.221 176.870 0.102 0.000 1.078 1044 L CA 2.072 56.832 54.840 -0.134 0.000 0.749 1044 L CB -0.973 40.858 42.059 -0.381 0.000 0.901 1044 L HN 0.487 nan 8.230 nan 0.000 0.433 1045 Y N 0.694 121.017 120.300 0.039 0.000 2.114 1045 Y HA -0.313 4.237 4.550 -0.000 0.000 0.282 1045 Y C 2.376 178.355 175.900 0.130 0.000 1.165 1045 Y CA 2.366 60.554 58.100 0.146 0.000 1.148 1045 Y CB -0.229 38.393 38.460 0.269 0.000 0.972 1045 Y HN 0.379 nan 8.280 nan 0.000 0.504 1046 E N 0.285 120.590 120.200 0.175 0.000 2.058 1046 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 1046 E C 2.233 178.802 176.600 -0.052 0.000 0.997 1046 E CA 1.728 58.180 56.400 0.086 0.000 0.801 1046 E CB -0.389 29.459 29.700 0.247 0.000 0.746 1046 E HN 0.529 nan 8.360 nan 0.000 0.450 1047 L N -0.172 121.032 121.223 -0.032 0.000 2.012 1047 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 1047 L C 2.283 178.858 176.870 -0.491 0.000 1.073 1047 L CA 1.182 55.897 54.840 -0.209 0.000 0.748 1047 L CB -0.420 41.568 42.059 -0.118 0.000 0.891 1047 L HN 0.098 nan 8.230 nan 0.000 0.431 1048 F N -0.041 119.731 119.950 -0.296 0.000 2.661 1048 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 1048 F C 2.600 178.295 175.800 -0.175 0.000 1.137 1048 F CA 1.279 59.121 58.000 -0.265 0.000 1.454 1048 F CB -0.654 38.225 39.000 -0.202 0.000 1.103 1048 F HN 0.169 nan 8.300 nan 0.000 0.577 1049 T N -4.875 109.574 114.554 -0.173 0.000 3.081 1049 T HA -0.091 4.259 4.350 -0.000 0.000 0.255 1049 T C 0.608 175.378 174.700 0.117 0.000 1.113 1049 T CA 0.217 62.260 62.100 -0.095 0.000 1.082 1049 T CB -0.798 67.911 68.868 -0.265 0.000 0.939 1049 T HN 0.318 nan 8.240 nan 0.000 0.506 1050 Y N 1.712 121.959 120.300 -0.089 0.000 4.324 1050 Y HA -0.215 4.335 4.550 -0.000 0.000 0.224 1050 Y C 0.641 176.529 175.900 -0.021 0.000 1.113 1050 Y CA 0.333 58.401 58.100 -0.053 0.000 1.887 1050 Y CB -2.355 36.074 38.460 -0.052 0.000 1.602 1050 Y HN 0.305 nan 8.280 nan 0.000 0.654 1051 I N -1.639 118.975 120.570 0.075 0.000 5.998 1051 I HA -0.310 3.860 4.170 -0.000 0.000 0.126 1051 I C 0.852 177.015 176.117 0.076 0.000 1.819 1051 I CA 1.194 62.544 61.300 0.082 0.000 2.045 1051 I CB -1.907 36.148 38.000 0.091 0.000 3.421 1051 I HN 0.626 nan 8.210 nan 0.000 0.171 1052 E N 1.930 122.170 120.200 0.067 0.000 2.417 1052 E HA 0.196 4.546 4.350 -0.000 0.000 0.261 1052 E C 1.572 178.195 176.600 0.040 0.000 1.000 1052 E CA 0.870 57.297 56.400 0.044 0.000 0.919 1052 E CB 0.949 30.668 29.700 0.031 0.000 0.955 1052 E HN 0.455 nan 8.360 nan 0.000 0.455 1053 K N 2.627 123.047 120.400 0.033 0.000 2.034 1053 K HA -0.215 4.105 4.320 -0.000 0.000 0.214 1053 K C 1.941 178.557 176.600 0.027 0.000 1.051 1053 K CA 2.341 58.648 56.287 0.034 0.000 0.931 1053 K CB -1.315 31.200 32.500 0.024 0.000 0.715 1053 K HN 0.698 nan 8.250 nan 0.000 0.446 1054 S N -0.082 115.626 115.700 0.014 0.000 2.603 1054 S HA -0.005 4.465 4.470 -0.000 0.000 0.229 1054 S C 1.343 175.945 174.600 0.003 0.000 0.972 1054 S CA 0.808 59.010 58.200 0.002 0.000 0.935 1054 S CB 0.158 63.355 63.200 -0.004 0.000 0.769 1054 S HN 0.495 nan 8.310 nan 0.000 0.536 1055 K N 1.992 122.407 120.400 0.025 0.000 2.358 1055 K HA 0.224 4.544 4.320 -0.000 0.000 0.200 1055 K C 0.711 177.383 176.600 0.119 0.000 1.030 1055 K CA 0.257 56.577 56.287 0.056 0.000 1.097 1055 K CB 0.515 33.035 32.500 0.033 0.000 0.862 1055 K HN 0.591 nan 8.250 nan 0.000 0.534 1056 S N 1.532 117.279 115.700 0.080 0.000 2.569 1056 S HA 0.079 4.549 4.470 -0.000 0.000 0.274 1056 S C -1.791 172.786 174.600 -0.038 0.000 1.353 1056 S CA -0.722 57.540 58.200 0.103 0.000 1.023 1056 S CB 0.895 64.162 63.200 0.112 0.000 0.876 1056 S HN -0.168 nan 8.310 nan 0.000 0.540 1057 P HA -0.030 nan 4.420 nan 0.000 0.215 1057 P C -1.495 175.545 177.300 -0.432 0.000 1.157 1057 P CA 1.392 64.210 63.100 -0.470 0.000 0.874 1057 P CB -1.233 30.003 31.700 -0.772 0.000 0.790 1058 P HA -0.179 nan 4.420 nan 0.000 0.215 1058 P C 1.511 178.481 177.300 -0.551 0.000 1.157 1058 P CA 2.116 64.730 63.100 -0.811 0.000 0.868 1058 P CB -0.692 30.890 31.700 -0.198 0.000 0.788 1059 A N 0.170 122.833 122.820 -0.262 0.000 1.883 1059 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 1059 A C 2.205 179.665 177.584 -0.206 0.000 1.186 1059 A CA 1.721 53.652 52.037 -0.176 0.000 0.624 1059 A CB -1.194 17.756 19.000 -0.083 0.000 0.822 1059 A HN 0.121 nan 8.150 nan 0.000 0.444 1060 E N -0.960 119.076 120.200 -0.274 0.000 2.072 1060 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 1060 E C 1.814 178.219 176.600 -0.326 0.000 0.985 1060 E CA 0.978 57.188 56.400 -0.317 0.000 0.801 1060 E CB -0.410 29.027 29.700 -0.438 0.000 0.750 1060 E HN 0.651 nan 8.360 nan 0.000 0.452 1061 F N 0.794 120.548 119.950 -0.327 0.000 2.113 1061 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 1061 F C 2.443 178.141 175.800 -0.169 0.000 1.103 1061 F CA 0.872 58.729 58.000 -0.239 0.000 1.248 1061 F CB -0.479 38.395 39.000 -0.211 0.000 0.999 1061 F HN -0.016 nan 8.300 nan 0.000 0.475 1062 M N -0.404 119.147 119.600 -0.083 0.000 2.149 1062 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 1062 M C 2.254 178.541 176.300 -0.022 0.000 1.064 1062 M CA 1.398 56.677 55.300 -0.035 0.000 1.102 1062 M CB -1.255 31.294 32.600 -0.085 0.000 1.369 1062 M HN 0.075 nan 8.290 nan 0.000 0.408 1063 R N 0.447 120.916 120.500 -0.053 0.000 2.075 1063 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 1063 R C 2.262 178.550 176.300 -0.020 0.000 1.126 1063 R CA 1.526 57.601 56.100 -0.042 0.000 0.963 1063 R CB -0.110 30.152 30.300 -0.062 0.000 0.858 1063 R HN 0.496 nan 8.270 nan 0.000 0.435 1064 M N -1.750 117.848 119.600 -0.003 0.000 2.447 1064 M HA 0.078 4.558 4.480 -0.000 0.000 0.264 1064 M C 1.681 178.006 176.300 0.041 0.000 1.095 1064 M CA 1.378 56.691 55.300 0.022 0.000 1.125 1064 M CB -0.024 32.593 32.600 0.029 0.000 1.389 1064 M HN 0.039 nan 8.290 nan 0.000 0.459 1065 I N 1.444 122.047 120.570 0.056 0.000 2.406 1065 I HA 0.120 4.290 4.170 -0.000 0.000 0.249 1065 I C 0.779 176.862 176.117 -0.056 0.000 1.122 1065 I CA 1.138 62.453 61.300 0.025 0.000 1.431 1065 I CB -0.078 37.974 38.000 0.087 0.000 1.087 1065 I HN 0.597 nan 8.210 nan 0.000 0.424 1066 G N 1.135 109.916 108.800 -0.033 0.000 3.233 1066 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.686 1066 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.686 1066 G C -0.034 174.847 174.900 -0.032 0.000 1.153 1066 G CA -0.569 44.502 45.100 -0.047 0.000 0.853 1066 G HN 0.100 nan 8.290 nan 0.000 0.582 1067 N N 0.699 119.388 118.700 -0.018 0.000 2.550 1067 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 1067 N C 1.923 177.435 175.510 0.003 0.000 1.110 1067 N CA 1.243 54.291 53.050 -0.003 0.000 0.912 1067 N CB 0.124 38.608 38.487 -0.005 0.000 0.968 1067 N HN 0.824 nan 8.380 nan 0.000 0.448 1068 D N 0.533 120.928 120.400 -0.008 0.000 2.178 1068 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 1068 D C 0.316 176.623 176.300 0.013 0.000 0.974 1068 D CA 0.739 54.739 54.000 -0.000 0.000 0.841 1068 D CB -0.134 40.662 40.800 -0.008 0.000 0.953 1068 D HN 0.006 nan 8.370 nan 0.000 0.478 1069 K N 0.901 121.302 120.400 0.002 0.000 2.436 1069 K HA 0.341 4.661 4.320 -0.000 0.000 0.275 1069 K C 0.692 177.336 176.600 0.072 0.000 0.999 1069 K CA 0.341 56.654 56.287 0.044 0.000 0.980 1069 K CB 0.027 32.550 32.500 0.038 0.000 0.919 1069 K HN 0.480 nan 8.250 nan 0.000 0.484 1070 Q N 0.400 120.251 119.800 0.086 0.000 2.501 1070 Q HA 0.591 4.931 4.340 -0.000 0.000 0.288 1070 Q C 0.424 176.467 176.000 0.072 0.000 1.051 1070 Q CA -0.441 55.406 55.803 0.073 0.000 0.788 1070 Q CB 1.333 30.105 28.738 0.056 0.000 1.469 1070 Q HN 0.950 nan 8.270 nan 0.000 0.416 1071 G N -0.798 108.031 108.800 0.048 0.000 2.575 1071 G HA2 0.049 4.009 3.960 -0.000 0.000 0.267 1071 G HA3 0.049 4.009 3.960 -0.000 0.000 0.267 1071 G C 1.275 176.175 174.900 -0.000 0.000 1.264 1071 G CA 2.199 47.316 45.100 0.028 0.000 0.935 1071 G HN 2.230 nan 8.290 nan 0.000 0.568 1072 Q N -1.799 117.997 119.800 -0.008 0.000 2.297 1072 Q HA -0.015 4.325 4.340 -0.000 0.000 0.208 1072 Q C 2.833 178.775 176.000 -0.096 0.000 0.981 1072 Q CA 2.818 58.557 55.803 -0.106 0.000 0.876 1072 Q CB -0.411 28.331 28.738 0.008 0.000 0.921 1072 Q HN 0.700 nan 8.270 nan 0.000 0.446 1073 M N 0.096 119.771 119.600 0.125 0.000 2.106 1073 M HA -0.091 4.389 4.480 -0.000 0.000 0.259 1073 M C 2.258 178.695 176.300 0.227 0.000 1.068 1073 M CA 1.235 56.682 55.300 0.246 0.000 1.100 1073 M CB -1.017 31.747 32.600 0.272 0.000 1.351 1073 M HN 0.596 nan 8.290 nan 0.000 0.404 1074 I N -0.741 119.905 120.570 0.127 0.000 2.118 1074 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 1074 I C 2.333 178.436 176.117 -0.023 0.000 1.070 1074 I CA 1.288 62.653 61.300 0.108 0.000 1.327 1074 I CB -0.699 37.348 38.000 0.077 0.000 1.034 1074 I HN 0.035 nan 8.210 nan 0.000 0.405 1075 V N 0.663 120.431 119.914 -0.242 0.000 2.332 1075 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 1075 V C 2.266 178.158 176.094 -0.336 0.000 1.055 1075 V CA 2.007 64.073 62.300 -0.391 0.000 1.038 1075 V CB -0.780 30.705 31.823 -0.564 0.000 0.651 1075 V HN 0.229 nan 8.190 nan 0.000 0.450 1076 F N 0.055 119.951 119.950 -0.091 0.000 2.186 1076 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 1076 F C 2.380 178.082 175.800 -0.165 0.000 1.090 1076 F CA 1.570 59.479 58.000 -0.151 0.000 1.307 1076 F CB -1.151 37.724 39.000 -0.209 0.000 1.019 1076 F HN 0.245 nan 8.300 nan 0.000 0.489 1077 H N -0.980 118.170 119.070 0.133 0.000 2.423 1077 H HA -0.103 4.453 4.556 -0.000 0.000 0.297 1077 H C 2.048 177.394 175.328 0.030 0.000 1.075 1077 H CA 1.153 57.249 56.048 0.081 0.000 1.342 1077 H CB -0.172 29.638 29.762 0.080 0.000 1.395 1077 H HN 0.132 nan 8.280 nan 0.000 0.530 1078 L N 0.608 121.882 121.223 0.084 0.000 2.027 1078 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 1078 L C 1.913 178.735 176.870 -0.081 0.000 1.074 1078 L CA 1.370 56.182 54.840 -0.048 0.000 0.745 1078 L CB -0.586 41.369 42.059 -0.173 0.000 0.898 1078 L HN 0.274 nan 8.230 nan 0.000 0.433 1079 I N -0.309 120.218 120.570 -0.071 0.000 2.113 1079 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 1079 I C 2.493 178.603 176.117 -0.011 0.000 1.064 1079 I CA 1.454 62.722 61.300 -0.054 0.000 1.320 1079 I CB -0.466 37.526 38.000 -0.014 0.000 1.028 1079 I HN 0.334 nan 8.210 nan 0.000 0.406 1080 E N 0.356 120.573 120.200 0.028 0.000 2.072 1080 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 1080 E C 2.064 178.698 176.600 0.056 0.000 0.985 1080 E CA 1.031 57.457 56.400 0.043 0.000 0.801 1080 E CB -0.495 29.243 29.700 0.062 0.000 0.750 1080 E HN 0.326 nan 8.360 nan 0.000 0.452 1081 L N 0.828 122.092 121.223 0.069 0.000 1.989 1081 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 1081 L C 2.269 179.185 176.870 0.077 0.000 1.071 1081 L CA 1.598 56.487 54.840 0.082 0.000 0.749 1081 L CB -0.632 41.489 42.059 0.102 0.000 0.890 1081 L HN 0.082 nan 8.230 nan 0.000 0.431 1082 L N -0.560 120.691 121.223 0.046 0.000 2.056 1082 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 1082 L C 2.639 179.558 176.870 0.082 0.000 1.078 1082 L CA 1.616 56.504 54.840 0.080 0.000 0.749 1082 L CB -0.707 41.368 42.059 0.028 0.000 0.901 1082 L HN 0.342 nan 8.230 nan 0.000 0.433 1083 K N 0.402 120.826 120.400 0.039 0.000 2.152 1083 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 1083 K C 1.132 177.763 176.600 0.052 0.000 1.048 1083 K CA 1.389 57.698 56.287 0.036 0.000 0.933 1083 K CB 0.020 32.529 32.500 0.015 0.000 0.721 1083 K HN 0.319 nan 8.250 nan 0.000 0.447 1084 N N 1.759 120.494 118.700 0.059 0.000 2.322 1084 N HA -0.007 4.733 4.740 -0.000 0.000 0.216 1084 N C -0.618 174.936 175.510 0.073 0.000 1.144 1084 N CA 0.183 53.269 53.050 0.060 0.000 0.830 1084 N CB 0.273 38.794 38.487 0.057 0.000 1.034 1084 N HN 0.209 nan 8.380 nan 0.000 0.484 1085 N N -0.036 118.719 118.700 0.092 0.000 2.741 1085 N HA -0.129 4.611 4.740 -0.000 0.000 0.250 1085 N C 0.289 175.863 175.510 0.106 0.000 1.115 1085 N CA 0.959 54.074 53.050 0.108 0.000 0.724 1085 N CB -1.488 37.053 38.487 0.091 0.000 1.090 1085 N HN 0.353 nan 8.380 nan 0.000 0.558 1086 G N 0.215 109.082 108.800 0.111 0.000 2.378 1086 G HA2 0.408 4.368 3.960 -0.000 0.000 0.255 1086 G HA3 0.408 4.368 3.960 -0.000 0.000 0.255 1086 G C 0.376 175.357 174.900 0.136 0.000 1.270 1086 G CA -0.125 45.045 45.100 0.118 0.000 0.876 1086 G HN 0.095 nan 8.290 nan 0.000 0.521 1087 R N 1.340 121.882 120.500 0.071 0.000 2.808 1087 R HA 0.346 4.685 4.340 -0.000 0.000 0.272 1087 R C -0.142 176.019 176.300 -0.232 0.000 0.995 1087 R CA -1.076 54.989 56.100 -0.059 0.000 0.917 1087 R CB 1.486 31.814 30.300 0.048 0.000 1.217 1087 R HN 0.454 nan 8.270 nan 0.000 0.471 1088 L N 3.632 124.476 121.223 -0.631 0.000 2.506 1088 L HA 0.120 4.460 4.340 -0.000 0.000 0.281 1088 L C -1.498 175.315 176.870 -0.094 0.000 1.228 1088 L CA -0.919 53.511 54.840 -0.685 0.000 0.850 1088 L CB 0.007 41.312 42.059 -1.257 0.000 1.110 1088 L HN 0.284 nan 8.230 nan 0.000 0.496 1089 P HA 0.116 nan 4.420 nan 0.000 0.279 1089 P C -0.968 176.343 177.300 0.019 0.000 1.276 1089 P CA -0.827 62.298 63.100 0.041 0.000 0.801 1089 P CB 0.601 32.286 31.700 -0.025 0.000 1.127 1090 R N 1.265 121.455 120.500 -0.517 0.000 2.421 1090 R HA 0.207 4.547 4.340 -0.000 0.000 0.305 1090 R C -1.942 174.220 176.300 -0.229 0.000 1.039 1090 R CA -1.183 54.430 56.100 -0.813 0.000 1.003 1090 R CB -0.662 28.990 30.300 -1.081 0.000 0.959 1090 R HN 0.349 nan 8.270 nan 0.000 0.427 1091 P HA -0.027 nan 4.420 nan 0.000 0.268 1091 P C -1.068 176.210 177.300 -0.035 0.000 1.208 1091 P CA -0.030 63.034 63.100 -0.061 0.000 0.777 1091 P CB 0.478 32.114 31.700 -0.107 0.000 0.875 1092 D N 1.138 121.534 120.400 -0.006 0.000 2.458 1092 D HA 0.194 4.834 4.640 -0.000 0.000 0.243 1092 D C 1.605 177.943 176.300 0.064 0.000 1.146 1092 D CA 1.547 55.553 54.000 0.010 0.000 0.877 1092 D CB 0.134 40.939 40.800 0.009 0.000 1.176 1092 D HN 0.692 nan 8.370 nan 0.000 0.461 1093 G N 1.950 110.787 108.800 0.061 0.000 2.184 1093 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 1093 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 1093 G C 0.641 175.636 174.900 0.158 0.000 0.975 1093 G CA 0.310 45.491 45.100 0.135 0.000 0.642 1093 G HN 0.722 nan 8.290 nan 0.000 0.536 1094 C N 2.739 122.072 119.300 0.055 0.000 2.576 1094 C HA 0.606 5.066 4.460 -0.000 0.000 0.401 1094 C C -1.184 173.733 174.990 -0.122 0.000 1.314 1094 C CA -1.772 57.210 59.018 -0.059 0.000 1.855 1094 C CB 0.047 27.725 27.740 -0.104 0.000 2.537 1094 C HN 0.375 nan 8.230 nan 0.000 0.578 1095 P HA 0.106 nan 4.420 nan 0.000 0.268 1095 P C 0.232 177.470 177.300 -0.103 0.000 1.205 1095 P CA 0.475 63.512 63.100 -0.105 0.000 0.771 1095 P CB 0.545 32.182 31.700 -0.105 0.000 0.858 1096 D N 1.221 121.596 120.400 -0.041 0.000 2.144 1096 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 1096 D C 1.600 177.894 176.300 -0.009 0.000 0.984 1096 D CA 1.182 55.185 54.000 0.005 0.000 0.834 1096 D CB -0.012 40.797 40.800 0.015 0.000 0.955 1096 D HN 0.511 nan 8.370 nan 0.000 0.465 1097 E N -0.536 119.634 120.200 -0.050 0.000 2.153 1097 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 1097 E C 1.676 178.200 176.600 -0.127 0.000 0.988 1097 E CA 0.597 56.954 56.400 -0.072 0.000 0.811 1097 E CB 0.147 29.813 29.700 -0.056 0.000 0.746 1097 E HN 0.264 nan 8.360 nan 0.000 0.466 1098 I N 0.228 120.681 120.570 -0.196 0.000 2.333 1098 I HA -0.201 3.969 4.170 -0.000 0.000 0.246 1098 I C 2.170 178.114 176.117 -0.288 0.000 1.106 1098 I CA 0.950 62.050 61.300 -0.333 0.000 1.411 1098 I CB -1.300 36.285 38.000 -0.692 0.000 1.082 1098 I HN 0.234 nan 8.210 nan 0.000 0.420 1099 Y N 1.774 121.875 120.300 -0.332 0.000 2.224 1099 Y HA -0.207 4.343 4.550 -0.000 0.000 0.289 1099 Y C 2.643 178.393 175.900 -0.251 0.000 1.146 1099 Y CA 1.594 59.536 58.100 -0.262 0.000 1.182 1099 Y CB -0.355 38.010 38.460 -0.158 0.000 0.983 1099 Y HN 0.048 nan 8.280 nan 0.000 0.524 1100 M N -0.877 118.580 119.600 -0.238 0.000 2.213 1100 M HA -0.223 4.256 4.480 -0.000 0.000 0.263 1100 M C 2.065 178.165 176.300 -0.333 0.000 1.062 1100 M CA 1.646 56.773 55.300 -0.288 0.000 1.105 1100 M CB -0.377 32.136 32.600 -0.146 0.000 1.385 1100 M HN 0.264 nan 8.290 nan 0.000 0.417 1101 I N 0.008 120.400 120.570 -0.296 0.000 2.142 1101 I HA -0.336 3.834 4.170 -0.000 0.000 0.240 1101 I C 2.463 178.304 176.117 -0.461 0.000 1.078 1101 I CA 1.412 62.546 61.300 -0.276 0.000 1.343 1101 I CB -0.350 37.550 38.000 -0.166 0.000 1.046 1101 I HN 0.316 nan 8.210 nan 0.000 0.405 1102 M N 0.326 119.536 119.600 -0.649 0.000 2.088 1102 M HA -0.258 4.222 4.480 -0.000 0.000 0.256 1102 M C 2.482 177.856 176.300 -1.542 0.000 1.071 1102 M CA 2.780 57.357 55.300 -1.206 0.000 1.097 1102 M CB -1.097 30.782 32.600 -1.203 0.000 1.315 1102 M HN 0.444 nan 8.290 nan 0.000 0.406 1103 T N -2.320 111.585 114.554 -1.083 0.000 2.915 1103 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 1103 T C 1.530 175.995 174.700 -0.392 0.000 1.071 1103 T CA 1.517 63.234 62.100 -0.638 0.000 1.132 1103 T CB -0.385 68.173 68.868 -0.518 0.000 0.878 1103 T HN 0.506 nan 8.240 nan 0.000 0.479 1104 E N 0.024 119.985 120.200 -0.397 0.000 2.072 1104 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 1104 E C 1.998 178.460 176.600 -0.230 0.000 0.982 1104 E CA 1.093 57.348 56.400 -0.243 0.000 0.803 1104 E CB -0.302 29.276 29.700 -0.204 0.000 0.755 1104 E HN 0.592 nan 8.360 nan 0.000 0.453 1105 C N 0.604 119.679 119.300 -0.375 0.000 2.419 1105 C HA -0.102 4.358 4.460 -0.000 0.000 0.281 1105 C C 1.045 175.896 174.990 -0.231 0.000 1.336 1105 C CA 0.034 58.875 59.018 -0.295 0.000 1.770 1105 C CB -1.028 26.489 27.740 -0.372 0.000 1.929 1105 C HN 0.569 nan 8.230 nan 0.000 0.509 1106 W N 2.035 123.066 121.300 -0.448 0.000 3.040 1106 W HA 0.317 4.977 4.660 -0.000 0.000 0.444 1106 W C 0.455 176.855 176.519 -0.200 0.000 0.793 1106 W CA -0.941 55.890 57.345 -0.857 0.000 2.104 1106 W CB -1.541 27.319 29.460 -1.000 0.000 1.060 1106 W HN 0.330 nan 8.180 nan 0.000 0.842 1107 N N 1.467 120.305 118.700 0.231 0.000 2.488 1107 N HA -0.012 4.728 4.740 -0.000 0.000 0.274 1107 N C 1.113 176.862 175.510 0.398 0.000 1.111 1107 N CA 0.221 53.423 53.050 0.253 0.000 0.974 1107 N CB 0.787 39.349 38.487 0.126 0.000 1.089 1107 N HN 0.010 nan 8.380 nan 0.000 0.465 1108 N N 1.728 120.615 118.700 0.312 0.000 2.137 1108 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 1108 N C 0.129 175.707 175.510 0.113 0.000 1.017 1108 N CA 1.020 54.191 53.050 0.200 0.000 0.859 1108 N CB -0.327 38.237 38.487 0.128 0.000 1.002 1108 N HN 0.601 nan 8.380 nan 0.000 0.428 1109 N N 0.870 119.631 118.700 0.102 0.000 2.408 1109 N HA 0.026 4.766 4.740 -0.000 0.000 0.257 1109 N C 1.258 176.810 175.510 0.070 0.000 1.064 1109 N CA -0.184 52.903 53.050 0.061 0.000 0.952 1109 N CB 1.095 39.608 38.487 0.044 0.000 1.093 1109 N HN -0.063 nan 8.380 nan 0.000 0.490 1110 V N 1.636 121.579 119.914 0.048 0.000 2.546 1110 V HA -0.183 3.937 4.120 -0.000 0.000 0.254 1110 V C 1.315 177.430 176.094 0.035 0.000 1.076 1110 V CA 1.587 63.916 62.300 0.049 0.000 1.087 1110 V CB -0.527 31.307 31.823 0.018 0.000 0.674 1110 V HN 0.574 nan 8.190 nan 0.000 0.470 1111 N N 0.381 119.096 118.700 0.024 0.000 2.463 1111 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 1111 N C 1.673 177.189 175.510 0.009 0.000 1.078 1111 N CA 1.059 54.116 53.050 0.012 0.000 0.902 1111 N CB -0.021 38.470 38.487 0.008 0.000 0.970 1111 N HN 0.697 nan 8.380 nan 0.000 0.451 1112 Q N 0.103 119.915 119.800 0.020 0.000 2.280 1112 Q HA 0.181 4.521 4.340 -0.000 0.000 0.201 1112 Q C -0.196 175.806 176.000 0.002 0.000 0.890 1112 Q CA -0.072 55.737 55.803 0.010 0.000 0.947 1112 Q CB 0.618 29.367 28.738 0.018 0.000 1.081 1112 Q HN 0.159 nan 8.270 nan 0.000 0.502 1113 R N 1.875 122.381 120.500 0.009 0.000 2.357 1113 R HA 0.262 4.602 4.340 -0.000 0.000 0.296 1113 R C -2.288 173.968 176.300 -0.074 0.000 1.052 1113 R CA -1.781 54.309 56.100 -0.017 0.000 0.988 1113 R CB 0.162 30.481 30.300 0.033 0.000 1.025 1113 R HN -0.025 nan 8.270 nan 0.000 0.469 1114 P HA -0.024 nan 4.420 nan 0.000 0.271 1114 P C -0.384 176.789 177.300 -0.211 0.000 1.233 1114 P CA -0.362 62.654 63.100 -0.140 0.000 0.789 1114 P CB 0.576 32.189 31.700 -0.145 0.000 0.951 1115 S N -0.359 115.239 115.700 -0.170 0.000 2.632 1115 S HA 0.258 4.728 4.470 -0.000 0.000 0.267 1115 S C 0.902 175.354 174.600 -0.246 0.000 1.276 1115 S CA -0.334 57.752 58.200 -0.189 0.000 0.998 1115 S CB -0.008 63.154 63.200 -0.063 0.000 0.953 1115 S HN 0.187 nan 8.310 nan 0.000 0.547 1116 F N 0.708 120.598 119.950 -0.100 0.000 2.234 1116 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 1116 F C 2.700 178.429 175.800 -0.118 0.000 1.087 1116 F CA 1.284 59.183 58.000 -0.168 0.000 1.340 1116 F CB -0.635 38.277 39.000 -0.146 0.000 1.031 1116 F HN 0.682 nan 8.300 nan 0.000 0.500 1117 R N 0.841 121.403 120.500 0.104 0.000 2.097 1117 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 1117 R C 1.886 178.193 176.300 0.013 0.000 1.135 1117 R CA 2.378 58.509 56.100 0.051 0.000 0.934 1117 R CB -0.599 29.726 30.300 0.041 0.000 0.846 1117 R HN 0.104 nan 8.270 nan 0.000 0.431 1118 D N 0.418 120.807 120.400 -0.018 0.000 2.116 1118 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 1118 D C 2.027 178.303 176.300 -0.040 0.000 0.998 1118 D CA 1.497 55.477 54.000 -0.034 0.000 0.836 1118 D CB -0.250 40.514 40.800 -0.059 0.000 0.951 1118 D HN 0.312 nan 8.370 nan 0.000 0.449 1119 L N 0.572 121.752 121.223 -0.071 0.000 2.017 1119 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 1119 L C 2.575 179.436 176.870 -0.015 0.000 1.073 1119 L CA 1.218 56.013 54.840 -0.075 0.000 0.745 1119 L CB -0.433 41.498 42.059 -0.213 0.000 0.894 1119 L HN -0.017 nan 8.230 nan 0.000 0.432 1120 A N 0.153 122.975 122.820 0.003 0.000 1.883 1120 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 1120 A C 2.249 179.853 177.584 0.034 0.000 1.186 1120 A CA 1.566 53.623 52.037 0.035 0.000 0.624 1120 A CB -0.810 18.217 19.000 0.045 0.000 0.822 1120 A HN 0.357 nan 8.150 nan 0.000 0.444 1121 L N -1.507 119.729 121.223 0.021 0.000 2.042 1121 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 1121 L C 2.824 179.702 176.870 0.014 0.000 1.076 1121 L CA 1.909 56.759 54.840 0.017 0.000 0.749 1121 L CB -0.426 41.639 42.059 0.009 0.000 0.893 1121 L HN 0.379 nan 8.230 nan 0.000 0.432 1122 R N -0.358 120.146 120.500 0.006 0.000 2.075 1122 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 1122 R C 2.176 178.486 176.300 0.016 0.000 1.126 1122 R CA 1.140 57.242 56.100 0.002 0.000 0.963 1122 R CB -0.297 29.995 30.300 -0.013 0.000 0.858 1122 R HN 0.085 nan 8.270 nan 0.000 0.435 1123 V N 1.061 120.997 119.914 0.036 0.000 2.358 1123 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 1123 V C 1.460 177.585 176.094 0.051 0.000 1.047 1123 V CA 2.084 64.420 62.300 0.060 0.000 1.035 1123 V CB -0.447 31.441 31.823 0.109 0.000 0.658 1123 V HN 0.352 nan 8.190 nan 0.000 0.452 1124 D N -0.676 119.751 120.400 0.045 0.000 2.178 1124 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 1124 D C 2.172 178.488 176.300 0.028 0.000 0.980 1124 D CA 1.137 55.159 54.000 0.037 0.000 0.842 1124 D CB -0.148 40.672 40.800 0.034 0.000 0.948 1124 D HN 0.397 nan 8.370 nan 0.000 0.472 1125 Q N 0.482 120.295 119.800 0.022 0.000 2.046 1125 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 1125 Q C 2.145 178.155 176.000 0.016 0.000 0.975 1125 Q CA 0.997 56.809 55.803 0.015 0.000 0.836 1125 Q CB -0.365 28.378 28.738 0.008 0.000 0.896 1125 Q HN 0.309 nan 8.270 nan 0.000 0.428 1126 I N -0.067 120.513 120.570 0.017 0.000 2.208 1126 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 1126 I C 2.381 178.517 176.117 0.032 0.000 1.097 1126 I CA 1.423 62.735 61.300 0.019 0.000 1.363 1126 I CB -0.275 37.733 38.000 0.013 0.000 1.051 1126 I HN 0.182 nan 8.210 nan 0.000 0.413 1127 R N 0.685 121.208 120.500 0.038 0.000 2.080 1127 R HA -0.199 4.140 4.340 -0.000 0.000 0.236 1127 R C 2.019 178.336 176.300 0.028 0.000 1.137 1127 R CA 1.989 58.112 56.100 0.039 0.000 0.943 1127 R CB -0.488 29.834 30.300 0.037 0.000 0.846 1127 R HN 0.331 nan 8.270 nan 0.000 0.431 1128 D N 0.206 120.620 120.400 0.023 0.000 2.133 1128 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 1128 D C 1.546 177.856 176.300 0.017 0.000 0.997 1128 D CA 1.234 55.244 54.000 0.017 0.000 0.840 1128 D CB -0.447 40.361 40.800 0.014 0.000 0.947 1128 D HN 0.188 nan 8.370 nan 0.000 0.452 1129 N N -0.063 118.648 118.700 0.018 0.000 2.120 1129 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 1129 N C 1.901 177.423 175.510 0.021 0.000 1.024 1129 N CA 0.675 53.735 53.050 0.017 0.000 0.852 1129 N CB -0.287 38.209 38.487 0.015 0.000 1.003 1129 N HN 0.282 nan 8.380 nan 0.000 0.424 1130 M N 0.011 119.629 119.600 0.029 0.000 2.229 1130 M HA -0.001 4.479 4.480 -0.000 0.000 0.264 1130 M C 1.943 178.258 176.300 0.026 0.000 1.063 1130 M CA 1.218 56.539 55.300 0.036 0.000 1.114 1130 M CB -0.064 32.569 32.600 0.055 0.000 1.387 1130 M HN 0.151 nan 8.290 nan 0.000 0.420 1131 A N 0.238 123.070 122.820 0.021 0.000 2.021 1131 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 1131 A C 1.505 179.095 177.584 0.011 0.000 1.163 1131 A CA 0.799 52.844 52.037 0.014 0.000 0.676 1131 A CB -1.025 17.982 19.000 0.011 0.000 0.818 1131 A HN 0.452 nan 8.150 nan 0.000 0.453 1132 G N 0.000 108.807 108.800 0.012 0.000 5.446 1132 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1132 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1132 G CA 0.000 45.105 45.100 0.009 0.000 0.502 1132 G HN 0.000 nan 8.290 nan 0.000 0.925