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 2cvf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSTGTKSLD SLLGGGFAPG VLTQVYGPYA SGKTTLALQT GLLSGKKVAY DATA SEQUENCE VDTEGGFSPE RLVQMAETRG LNPEEALSRF ILFTPSDFKE QRRVIGSLKK DATA SEQUENCE TVDSNFALVV VDSITAHYRA EENRSGLIAE LSRQLQVLLW IARKHNIPVI DATA SEQUENCE VINQVHFDSR TEMTKPVAEQ TLGYRCKDIL RLDKLPKPGL RVAVLERHRF DATA SEQUENCE RPEGLMAYFR ITERGIEDVE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 L N 0.636 121.866 121.223 0.013 0.000 2.488 2 L HA 0.760 5.100 4.340 0.001 0.000 0.186 2 L C 0.458 177.353 176.870 0.043 0.000 1.124 2 L CA 1.149 56.009 54.840 0.034 0.000 0.838 2 L CB 0.472 42.566 42.059 0.058 0.000 1.107 2 L HN 1.002 nan 8.230 nan 0.000 0.494 3 S N -3.068 112.666 115.700 0.057 0.000 2.727 3 S HA 0.252 4.722 4.470 0.001 0.000 0.275 3 S C -0.585 174.057 174.600 0.071 0.000 0.995 3 S CA -0.189 58.053 58.200 0.071 0.000 0.893 3 S CB 0.178 63.471 63.200 0.155 0.000 1.135 3 S HN 0.247 nan 8.310 nan 0.000 0.460 4 T N 0.493 115.081 114.554 0.058 0.000 2.891 4 T HA 0.880 5.231 4.350 0.001 0.000 0.294 4 T C 0.809 175.535 174.700 0.042 0.000 1.065 4 T CA 1.059 63.180 62.100 0.035 0.000 0.936 4 T CB 0.670 69.549 68.868 0.019 0.000 1.415 4 T HN 1.626 nan 8.240 nan 0.000 0.572 5 G N -0.241 108.560 108.800 0.003 0.000 2.601 5 G HA2 0.303 4.264 3.960 0.001 0.000 0.080 5 G HA3 0.303 4.264 3.960 0.001 0.000 0.080 5 G C 0.385 175.253 174.900 -0.054 0.000 1.046 5 G CA 0.715 45.795 45.100 -0.033 0.000 1.143 5 G HN 0.992 nan 8.290 nan 0.000 0.507 6 T N -2.363 112.139 114.554 -0.086 0.000 2.709 6 T HA 0.589 4.940 4.350 0.001 0.000 0.174 6 T C 1.263 175.933 174.700 -0.051 0.000 0.774 6 T CA 1.544 63.603 62.100 -0.068 0.000 1.309 6 T CB 0.917 69.731 68.868 -0.090 0.000 2.586 6 T HN 0.786 nan 8.240 nan 0.000 0.401 7 K N -0.588 119.782 120.400 -0.051 0.000 2.639 7 K HA 0.062 4.383 4.320 0.001 0.000 0.155 7 K C 2.142 178.725 176.600 -0.029 0.000 2.086 7 K CA 0.887 57.153 56.287 -0.035 0.000 1.353 7 K CB -0.552 31.937 32.500 -0.017 0.000 2.331 7 K HN 0.368 nan 8.250 nan 0.000 0.554 8 S N 1.249 116.945 115.700 -0.007 0.000 2.399 8 S HA -0.103 4.368 4.470 0.001 0.000 0.231 8 S C 1.724 176.330 174.600 0.009 0.000 1.022 8 S CA 1.039 59.261 58.200 0.037 0.000 0.983 8 S CB -0.128 63.140 63.200 0.113 0.000 0.803 8 S HN 0.200 nan 8.310 nan 0.000 0.480 9 L N 1.634 122.817 121.223 -0.067 0.000 2.185 9 L HA 0.250 4.591 4.340 0.001 0.000 0.198 9 L C 2.232 179.008 176.870 -0.157 0.000 1.079 9 L CA 1.366 56.119 54.840 -0.144 0.000 0.780 9 L CB -1.114 40.786 42.059 -0.264 0.000 0.955 9 L HN 0.065 nan 8.230 nan 0.000 0.462 10 D N -0.697 119.621 120.400 -0.137 0.000 2.192 10 D HA -0.286 4.355 4.640 0.001 0.000 0.189 10 D C 2.421 178.664 176.300 -0.095 0.000 1.007 10 D CA 1.904 55.837 54.000 -0.112 0.000 0.859 10 D CB -0.198 40.561 40.800 -0.069 0.000 0.936 10 D HN 0.238 nan 8.370 nan 0.000 0.447 11 S N -0.847 114.807 115.700 -0.076 0.000 2.359 11 S HA -0.213 4.257 4.470 0.001 0.000 0.222 11 S C 1.909 176.438 174.600 -0.118 0.000 1.038 11 S CA 1.423 59.577 58.200 -0.076 0.000 1.051 11 S CB -0.676 62.490 63.200 -0.057 0.000 0.944 11 S HN 0.263 nan 8.310 nan 0.000 0.433 12 L N 2.179 123.331 121.223 -0.119 0.000 1.957 12 L HA -0.136 4.204 4.340 0.001 0.000 0.228 12 L C 2.254 179.006 176.870 -0.197 0.000 1.086 12 L CA 2.357 57.107 54.840 -0.149 0.000 0.796 12 L CB -1.148 40.843 42.059 -0.115 0.000 0.900 12 L HN 0.553 nan 8.230 nan 0.000 0.439 13 L N -0.578 120.535 121.223 -0.182 0.000 2.357 13 L HA -0.123 4.217 4.340 0.001 0.000 0.220 13 L C 1.839 178.717 176.870 0.014 0.000 1.123 13 L CA 0.980 55.740 54.840 -0.134 0.000 0.782 13 L CB -1.219 40.655 42.059 -0.308 0.000 0.910 13 L HN 0.790 nan 8.230 nan 0.000 0.442 14 G N -1.682 107.070 108.800 -0.080 0.000 2.179 14 G HA2 -0.091 3.870 3.960 0.001 0.000 0.220 14 G HA3 -0.091 3.870 3.960 0.001 0.000 0.220 14 G C 0.756 175.686 174.900 0.050 0.000 0.990 14 G CA -0.264 44.840 45.100 0.006 0.000 0.646 14 G HN 0.826 nan 8.290 nan 0.000 0.517 15 G N -1.192 107.598 108.800 -0.016 0.000 2.154 15 G HA2 0.473 4.433 3.960 0.001 0.000 0.186 15 G HA3 0.473 4.433 3.960 0.001 0.000 0.186 15 G C 1.353 176.245 174.900 -0.014 0.000 1.000 15 G CA 0.942 46.033 45.100 -0.014 0.000 0.664 15 G HN 2.522 nan 8.290 nan 0.000 0.513 16 G N -1.416 107.364 108.800 -0.032 0.000 3.198 16 G HA2 0.461 4.422 3.960 0.001 0.000 0.228 16 G HA3 0.461 4.422 3.960 0.001 0.000 0.228 16 G C 0.460 175.461 174.900 0.168 0.000 1.499 16 G CA 0.221 45.339 45.100 0.030 0.000 1.104 16 G HN 1.405 nan 8.290 nan 0.000 0.563 17 F N -1.358 118.592 119.950 -0.000 0.000 2.183 17 F HA 0.015 4.543 4.527 0.001 0.000 0.318 17 F C 0.980 176.765 175.800 -0.026 0.000 1.438 17 F CA 2.103 60.090 58.000 -0.021 0.000 0.912 17 F CB -1.344 37.627 39.000 -0.048 0.000 4.134 17 F HN 1.686 nan 8.300 nan 0.000 0.137 18 A N -0.350 122.579 122.820 0.182 0.000 2.585 18 A HA 0.654 4.974 4.320 0.001 0.000 0.299 18 A C -3.036 174.556 177.584 0.012 0.000 1.047 18 A CA -0.983 51.088 52.037 0.057 0.000 0.723 18 A CB 1.367 20.357 19.000 -0.017 0.000 1.275 18 A HN 0.177 nan 8.150 nan 0.000 0.408 19 P HA 0.495 nan 4.420 nan 0.000 0.275 19 P C 1.315 178.599 177.300 -0.026 0.000 1.266 19 P CA 1.583 64.667 63.100 -0.027 0.000 0.793 19 P CB 0.823 32.509 31.700 -0.024 0.000 1.074 20 G N -1.787 106.998 108.800 -0.024 0.000 2.530 20 G HA2 -0.255 3.705 3.960 0.001 0.000 0.247 20 G HA3 -0.255 3.705 3.960 0.001 0.000 0.247 20 G C 0.180 175.069 174.900 -0.019 0.000 1.067 20 G CA 0.608 45.701 45.100 -0.011 0.000 0.650 20 G HN 0.651 nan 8.290 nan 0.000 0.531 21 V N 0.956 120.848 119.914 -0.035 0.000 2.960 21 V HA 0.763 4.883 4.120 0.001 0.000 0.315 21 V C -0.570 175.488 176.094 -0.059 0.000 1.087 21 V CA -1.142 61.130 62.300 -0.046 0.000 0.982 21 V CB 1.732 33.520 31.823 -0.058 0.000 1.039 21 V HN 0.355 nan 8.190 nan 0.000 0.437 22 L N 3.229 124.416 121.223 -0.059 0.000 2.275 22 L HA 0.499 4.840 4.340 0.001 0.000 0.288 22 L C 0.448 177.281 176.870 -0.062 0.000 1.046 22 L CA 0.132 54.928 54.840 -0.072 0.000 0.805 22 L CB 0.766 42.792 42.059 -0.054 0.000 1.193 22 L HN 0.566 nan 8.230 nan 0.000 0.426 23 T N 3.235 117.739 114.554 -0.083 0.000 3.016 23 T HA 0.169 4.519 4.350 0.001 0.000 0.335 23 T C 0.259 174.955 174.700 -0.007 0.000 1.176 23 T CA -0.359 61.739 62.100 -0.003 0.000 0.987 23 T CB 0.130 69.105 68.868 0.179 0.000 1.073 23 T HN 0.429 nan 8.240 nan 0.000 0.547 24 Q N 2.773 122.573 119.800 -0.001 0.000 2.315 24 Q HA 0.131 4.471 4.340 0.001 0.000 0.289 24 Q C -0.941 175.052 176.000 -0.011 0.000 1.044 24 Q CA 0.403 56.210 55.803 0.006 0.000 0.920 24 Q CB 0.647 29.404 28.738 0.032 0.000 1.214 24 Q HN 0.411 nan 8.270 nan 0.000 0.392 25 V N 6.994 126.916 119.914 0.013 0.000 2.447 25 V HA 0.350 4.470 4.120 0.001 0.000 0.292 25 V C -1.009 175.143 176.094 0.097 0.000 1.021 25 V CA -0.817 61.490 62.300 0.012 0.000 0.850 25 V CB 0.766 32.628 31.823 0.066 0.000 1.005 25 V HN 0.688 nan 8.190 nan 0.000 0.426 26 Y N 2.495 122.876 120.300 0.136 0.000 2.391 26 Y HA 1.010 5.560 4.550 0.001 0.000 0.341 26 Y C 0.174 176.188 175.900 0.189 0.000 0.965 26 Y CA -0.540 57.654 58.100 0.156 0.000 1.067 26 Y CB 2.360 40.916 38.460 0.161 0.000 1.199 26 Y HN 0.750 nan 8.280 nan 0.000 0.450 27 G N 2.651 111.716 108.800 0.442 0.000 2.561 27 G HA2 0.590 4.551 3.960 0.001 0.000 0.310 27 G HA3 0.590 4.551 3.960 0.001 0.000 0.310 27 G C -3.462 171.649 174.900 0.352 0.000 1.292 27 G CA -1.426 43.898 45.100 0.373 0.000 0.811 27 G HN 0.473 nan 8.290 nan 0.000 0.482 28 P HA 0.408 nan 4.420 nan 0.000 0.314 28 P C -1.061 176.447 177.300 0.346 0.000 1.306 28 P CA -0.526 62.804 63.100 0.383 0.000 0.782 28 P CB 0.792 32.703 31.700 0.351 0.000 1.337 29 Y N -2.824 117.532 120.300 0.094 0.000 2.299 29 Y HA 0.503 5.054 4.550 0.001 0.000 0.335 29 Y C 0.759 176.693 175.900 0.057 0.000 1.287 29 Y CA -2.062 56.083 58.100 0.074 0.000 1.424 29 Y CB -1.308 37.192 38.460 0.066 0.000 1.326 29 Y HN 0.725 nan 8.280 nan 0.000 0.567 30 A N 0.995 123.843 122.820 0.047 0.000 2.475 30 A HA -0.018 4.303 4.320 0.001 0.000 0.295 30 A C 0.772 178.323 177.584 -0.055 0.000 1.457 30 A CA 1.044 53.039 52.037 -0.071 0.000 0.734 30 A CB -2.272 16.572 19.000 -0.260 0.000 1.118 30 A HN 1.794 nan 8.150 nan 0.000 0.400 31 S N -1.980 113.737 115.700 0.029 0.000 2.661 31 S HA 0.513 4.984 4.470 0.001 0.000 0.275 31 S C 1.897 176.575 174.600 0.130 0.000 1.075 31 S CA 1.180 59.412 58.200 0.053 0.000 1.251 31 S CB 0.513 63.742 63.200 0.047 0.000 1.167 31 S HN 2.562 nan 8.310 nan 0.000 0.648 32 G N 2.019 110.883 108.800 0.107 0.000 2.168 32 G HA2 -0.267 3.693 3.960 0.001 0.000 0.197 32 G HA3 -0.267 3.693 3.960 0.001 0.000 0.197 32 G C 0.631 175.571 174.900 0.066 0.000 0.997 32 G CA 0.292 45.450 45.100 0.096 0.000 0.658 32 G HN 0.491 nan 8.290 nan 0.000 0.513 33 K N 0.522 120.973 120.400 0.085 0.000 2.032 33 K HA -0.103 4.218 4.320 0.001 0.000 0.218 33 K C 2.412 179.041 176.600 0.048 0.000 1.054 33 K CA 2.626 58.962 56.287 0.083 0.000 0.941 33 K CB -1.004 31.562 32.500 0.110 0.000 0.720 33 K HN 0.402 nan 8.250 nan 0.000 0.449 34 T N 0.148 114.729 114.554 0.045 0.000 2.852 34 T HA -0.035 4.315 4.350 0.001 0.000 0.256 34 T C 1.842 176.522 174.700 -0.033 0.000 1.038 34 T CA 1.370 63.474 62.100 0.005 0.000 1.141 34 T CB -0.551 68.350 68.868 0.055 0.000 0.869 34 T HN 0.276 nan 8.240 nan 0.000 0.439 35 T N 2.997 117.549 114.554 -0.003 0.000 2.802 35 T HA -0.072 4.279 4.350 0.001 0.000 0.269 35 T C 1.815 176.497 174.700 -0.030 0.000 1.062 35 T CA 0.919 63.011 62.100 -0.014 0.000 1.133 35 T CB -0.524 68.348 68.868 0.006 0.000 0.852 35 T HN 0.248 nan 8.240 nan 0.000 0.485 36 L N 0.577 121.780 121.223 -0.032 0.000 1.982 36 L HA -0.007 4.333 4.340 0.001 0.000 0.206 36 L C 3.124 179.985 176.870 -0.015 0.000 1.078 36 L CA 1.123 55.953 54.840 -0.017 0.000 0.749 36 L CB -1.045 41.026 42.059 0.021 0.000 0.894 36 L HN 0.241 nan 8.230 nan 0.000 0.436 37 A N 0.396 123.177 122.820 -0.064 0.000 1.935 37 A HA -0.313 4.007 4.320 0.001 0.000 0.224 37 A C 2.231 179.798 177.584 -0.027 0.000 1.324 37 A CA 2.417 54.374 52.037 -0.133 0.000 0.686 37 A CB -1.200 17.609 19.000 -0.319 0.000 0.837 37 A HN 0.389 nan 8.150 nan 0.000 0.481 38 L N -2.042 119.134 121.223 -0.079 0.000 1.961 38 L HA -0.238 4.102 4.340 0.001 0.000 0.210 38 L C 2.885 179.867 176.870 0.185 0.000 1.072 38 L CA 1.968 56.807 54.840 -0.001 0.000 0.749 38 L CB -0.605 41.361 42.059 -0.155 0.000 0.889 38 L HN 0.520 nan 8.230 nan 0.000 0.432 39 Q N -0.331 119.513 119.800 0.073 0.000 2.062 39 Q HA -0.236 4.105 4.340 0.001 0.000 0.209 39 Q C 2.070 178.118 176.000 0.079 0.000 0.996 39 Q CA 2.796 58.640 55.803 0.069 0.000 0.859 39 Q CB -0.590 28.162 28.738 0.023 0.000 0.920 39 Q HN 0.394 nan 8.270 nan 0.000 0.415 40 T N -0.642 113.953 114.554 0.068 0.000 2.653 40 T HA -0.220 4.131 4.350 0.001 0.000 0.268 40 T C 1.473 176.184 174.700 0.019 0.000 1.035 40 T CA 1.520 63.653 62.100 0.054 0.000 1.154 40 T CB -0.868 68.033 68.868 0.054 0.000 0.862 40 T HN 0.624 nan 8.240 nan 0.000 0.441 41 G N 2.339 111.159 108.800 0.034 0.000 2.425 41 G HA2 -0.054 3.907 3.960 0.001 0.000 0.213 41 G HA3 -0.054 3.907 3.960 0.001 0.000 0.213 41 G C 1.461 176.289 174.900 -0.120 0.000 1.201 41 G CA 0.619 45.632 45.100 -0.146 0.000 0.799 41 G HN 0.549 nan 8.290 nan 0.000 0.534 42 L N -0.859 120.445 121.223 0.135 0.000 2.447 42 L HA 0.203 4.543 4.340 0.001 0.000 0.225 42 L C 2.009 178.920 176.870 0.068 0.000 1.148 42 L CA 1.149 56.083 54.840 0.158 0.000 0.808 42 L CB -0.771 41.475 42.059 0.312 0.000 0.928 42 L HN 0.180 nan 8.230 nan 0.000 0.448 43 L N 0.712 121.962 121.223 0.044 0.000 2.693 43 L HA 0.086 4.426 4.340 0.001 0.000 0.235 43 L C 1.944 178.813 176.870 -0.001 0.000 1.127 43 L CA 0.437 55.291 54.840 0.024 0.000 0.914 43 L CB 0.320 42.398 42.059 0.030 0.000 1.193 43 L HN 0.388 nan 8.230 nan 0.000 0.502 44 S N -1.231 114.452 115.700 -0.027 0.000 2.743 44 S HA 0.253 4.724 4.470 0.001 0.000 0.230 44 S C 1.279 175.853 174.600 -0.044 0.000 0.950 44 S CA 0.305 58.478 58.200 -0.043 0.000 0.976 44 S CB 0.088 63.241 63.200 -0.079 0.000 0.779 44 S HN 0.575 nan 8.310 nan 0.000 0.487 45 G N 1.980 110.765 108.800 -0.026 0.000 4.163 45 G HA2 -0.296 3.664 3.960 0.001 0.000 0.300 45 G HA3 -0.296 3.664 3.960 0.001 0.000 0.300 45 G C -0.081 174.806 174.900 -0.023 0.000 1.488 45 G CA 0.300 45.389 45.100 -0.018 0.000 1.052 45 G HN 0.918 nan 8.290 nan 0.000 0.687 46 K N 2.094 122.477 120.400 -0.029 0.000 2.211 46 K HA 0.649 4.969 4.320 0.001 0.000 0.237 46 K C 0.076 176.657 176.600 -0.032 0.000 1.002 46 K CA -0.625 55.650 56.287 -0.019 0.000 0.885 46 K CB 0.739 33.244 32.500 0.009 0.000 1.136 46 K HN 0.685 nan 8.250 nan 0.000 0.448 47 K N 0.203 120.600 120.400 -0.004 0.000 2.435 47 K HA -0.102 4.218 4.320 0.001 0.000 0.249 47 K C -0.486 176.196 176.600 0.138 0.000 1.037 47 K CA 0.513 56.813 56.287 0.023 0.000 1.129 47 K CB -0.343 32.176 32.500 0.032 0.000 0.737 47 K HN 0.354 nan 8.250 nan 0.000 0.462 48 V N 2.001 121.864 119.914 -0.085 0.000 2.656 48 V HA 0.508 4.628 4.120 0.001 0.000 0.307 48 V C -0.269 175.840 176.094 0.026 0.000 1.051 48 V CA -1.003 61.233 62.300 -0.106 0.000 0.893 48 V CB 1.915 33.352 31.823 -0.644 0.000 0.999 48 V HN 0.862 nan 8.190 nan 0.000 0.426 49 A N 4.283 127.236 122.820 0.221 0.000 2.320 49 A HA 0.673 4.994 4.320 0.001 0.000 0.287 49 A C -1.156 176.538 177.584 0.183 0.000 1.181 49 A CA -0.178 51.916 52.037 0.095 0.000 0.831 49 A CB 0.191 19.246 19.000 0.092 0.000 1.102 49 A HN 0.795 nan 8.150 nan 0.000 0.513 50 Y N 3.018 123.329 120.300 0.018 0.000 2.331 50 Y HA 0.542 5.093 4.550 0.001 0.000 0.334 50 Y C -1.240 174.597 175.900 -0.105 0.000 0.960 50 Y CA -1.615 56.484 58.100 -0.002 0.000 1.130 50 Y CB 1.622 40.144 38.460 0.103 0.000 1.164 50 Y HN 0.361 nan 8.280 nan 0.000 0.458 51 V N 8.010 127.915 119.914 -0.016 0.000 2.376 51 V HA 0.304 4.424 4.120 0.001 0.000 0.287 51 V C -0.871 175.083 176.094 -0.233 0.000 1.015 51 V CA -0.655 61.555 62.300 -0.150 0.000 0.834 51 V CB 1.424 33.250 31.823 0.006 0.000 1.001 51 V HN 0.788 nan 8.190 nan 0.000 0.428 52 D N 2.786 122.919 120.400 -0.445 0.000 2.342 52 D HA 0.375 5.016 4.640 0.001 0.000 0.243 52 D C 0.065 176.229 176.300 -0.226 0.000 1.019 52 D CA -0.470 53.344 54.000 -0.310 0.000 0.864 52 D CB 2.577 43.106 40.800 -0.451 0.000 1.315 52 D HN 0.391 nan 8.370 nan 0.000 0.468 53 T N -0.521 113.929 114.554 -0.173 0.000 3.043 53 T HA 0.133 4.484 4.350 0.001 0.000 0.272 53 T C 0.552 175.234 174.700 -0.030 0.000 0.990 53 T CA -0.192 61.705 62.100 -0.340 0.000 0.897 53 T CB 0.403 68.769 68.868 -0.838 0.000 1.111 53 T HN 0.687 nan 8.240 nan 0.000 0.529 54 E N 0.551 120.794 120.200 0.072 0.000 2.249 54 E HA 0.588 4.939 4.350 0.001 0.000 0.170 54 E C 0.205 176.866 176.600 0.102 0.000 0.969 54 E CA -1.215 55.277 56.400 0.154 0.000 0.844 54 E CB -0.087 29.736 29.700 0.204 0.000 2.113 54 E HN 0.044 nan 8.360 nan 0.000 0.438 55 G N -1.613 107.255 108.800 0.113 0.000 2.684 55 G HA2 0.401 4.361 3.960 0.001 0.000 0.255 55 G HA3 0.401 4.361 3.960 0.001 0.000 0.255 55 G C 0.570 175.546 174.900 0.128 0.000 1.219 55 G CA 0.458 45.627 45.100 0.114 0.000 0.901 55 G HN 0.915 nan 8.290 nan 0.000 0.548 56 G N -1.118 107.776 108.800 0.157 0.000 2.340 56 G HA2 -0.078 3.883 3.960 0.001 0.000 0.106 56 G HA3 -0.078 3.883 3.960 0.001 0.000 0.106 56 G C 0.182 175.247 174.900 0.276 0.000 2.445 56 G CA -0.170 45.058 45.100 0.213 0.000 1.363 56 G HN 0.768 nan 8.290 nan 0.000 0.412 57 F N 2.781 122.790 119.950 0.098 0.000 2.480 57 F HA 0.413 4.940 4.527 0.001 0.000 0.409 57 F C 0.803 176.622 175.800 0.032 0.000 0.979 57 F CA 0.915 58.942 58.000 0.045 0.000 1.184 57 F CB 0.719 39.672 39.000 -0.078 0.000 0.925 57 F HN 0.237 nan 8.300 nan 0.000 0.543 58 S N 6.562 122.455 115.700 0.320 0.000 2.737 58 S HA 0.358 4.828 4.470 0.001 0.000 0.269 58 S C -2.008 172.605 174.600 0.022 0.000 1.150 58 S CA -0.883 57.379 58.200 0.103 0.000 1.077 58 S CB 1.447 64.700 63.200 0.087 0.000 1.075 58 S HN 0.427 nan 8.310 nan 0.000 0.476 59 P HA 0.242 nan 4.420 nan 0.000 0.256 59 P C -0.017 177.263 177.300 -0.034 0.000 1.384 59 P CA 0.102 63.159 63.100 -0.073 0.000 0.879 59 P CB 0.404 32.026 31.700 -0.130 0.000 1.403 60 E N -0.768 119.424 120.200 -0.014 0.000 2.520 60 E HA 0.090 4.441 4.350 0.001 0.000 0.201 60 E C 2.004 178.607 176.600 0.005 0.000 0.894 60 E CA 0.004 56.402 56.400 -0.003 0.000 1.161 60 E CB -0.462 29.239 29.700 0.001 0.000 1.137 60 E HN -0.127 nan 8.360 nan 0.000 0.510 61 R N 1.609 122.116 120.500 0.012 0.000 2.105 61 R HA -0.111 4.229 4.340 0.001 0.000 0.239 61 R C 2.175 178.477 176.300 0.003 0.000 1.135 61 R CA 1.400 57.508 56.100 0.013 0.000 0.967 61 R CB -0.693 29.620 30.300 0.021 0.000 0.861 61 R HN 0.297 nan 8.270 nan 0.000 0.442 62 L N -1.667 119.552 121.223 -0.007 0.000 2.046 62 L HA -0.034 4.307 4.340 0.001 0.000 0.208 62 L C 2.174 179.052 176.870 0.013 0.000 1.077 62 L CA 1.618 56.450 54.840 -0.012 0.000 0.747 62 L CB -1.374 40.666 42.059 -0.032 0.000 0.896 62 L HN -0.022 nan 8.230 nan 0.000 0.432 63 V N -0.037 119.884 119.914 0.011 0.000 2.307 63 V HA -0.198 3.923 4.120 0.001 0.000 0.245 63 V C 2.839 178.943 176.094 0.016 0.000 1.045 63 V CA 1.817 64.127 62.300 0.015 0.000 1.024 63 V CB -0.383 31.445 31.823 0.009 0.000 0.651 63 V HN 0.669 nan 8.190 nan 0.000 0.449 64 Q N -0.033 119.774 119.800 0.013 0.000 2.181 64 Q HA -0.246 4.095 4.340 0.001 0.000 0.205 64 Q C 2.142 178.151 176.000 0.016 0.000 0.980 64 Q CA 2.353 58.165 55.803 0.014 0.000 0.862 64 Q CB -0.599 28.146 28.738 0.013 0.000 0.905 64 Q HN 0.858 nan 8.270 nan 0.000 0.429 65 M N -1.592 118.018 119.600 0.018 0.000 2.236 65 M HA 0.210 4.691 4.480 0.001 0.000 0.266 65 M C 2.044 178.359 176.300 0.026 0.000 1.070 65 M CA 1.636 56.948 55.300 0.021 0.000 1.137 65 M CB -0.381 32.232 32.600 0.021 0.000 1.378 65 M HN -0.001 nan 8.290 nan 0.000 0.426 66 A N 0.034 122.872 122.820 0.031 0.000 2.206 66 A HA 0.006 4.327 4.320 0.001 0.000 0.211 66 A C 1.740 179.340 177.584 0.027 0.000 1.158 66 A CA 1.115 53.173 52.037 0.035 0.000 0.761 66 A CB -0.475 18.551 19.000 0.045 0.000 0.801 66 A HN 0.538 nan 8.150 nan 0.000 0.473 67 E N -0.680 119.533 120.200 0.022 0.000 2.011 67 E HA -0.038 4.312 4.350 0.001 0.000 0.191 67 E C 2.033 178.642 176.600 0.016 0.000 0.979 67 E CA 1.731 58.142 56.400 0.018 0.000 0.822 67 E CB -0.484 29.225 29.700 0.015 0.000 0.782 67 E HN 0.338 nan 8.360 nan 0.000 0.459 68 T N 1.215 115.778 114.554 0.015 0.000 2.881 68 T HA -0.074 4.277 4.350 0.001 0.000 0.270 68 T C 1.414 176.122 174.700 0.014 0.000 1.068 68 T CA 0.833 62.941 62.100 0.014 0.000 1.131 68 T CB -0.013 68.862 68.868 0.013 0.000 0.871 68 T HN 0.012 nan 8.240 nan 0.000 0.479 69 R N 0.685 121.195 120.500 0.016 0.000 2.275 69 R HA 0.274 4.615 4.340 0.001 0.000 0.199 69 R C 1.216 177.525 176.300 0.016 0.000 0.989 69 R CA 0.338 56.447 56.100 0.016 0.000 1.016 69 R CB -0.657 29.654 30.300 0.018 0.000 0.918 69 R HN 0.413 nan 8.270 nan 0.000 0.473 70 G N 0.716 109.526 108.800 0.017 0.000 3.436 70 G HA2 -0.098 3.862 3.960 0.001 0.000 0.685 70 G HA3 -0.098 3.862 3.960 0.001 0.000 0.685 70 G C -0.636 174.277 174.900 0.020 0.000 1.039 70 G CA -0.410 44.700 45.100 0.017 0.000 0.879 70 G HN 0.191 nan 8.290 nan 0.000 0.478 71 L N 1.162 122.399 121.223 0.022 0.000 2.639 71 L HA 0.607 4.947 4.340 0.001 0.000 0.240 71 L C -0.014 176.872 176.870 0.026 0.000 0.678 71 L CA -0.583 54.273 54.840 0.027 0.000 1.285 71 L CB 0.476 42.556 42.059 0.035 0.000 1.617 71 L HN 0.774 nan 8.230 nan 0.000 0.401 72 N N -0.146 118.574 118.700 0.033 0.000 2.452 72 N HA 0.333 5.073 4.740 0.001 0.000 0.277 72 N C -2.635 172.897 175.510 0.037 0.000 1.078 72 N CA -1.023 52.045 53.050 0.031 0.000 0.947 72 N CB 3.222 41.726 38.487 0.029 0.000 1.655 72 N HN 0.125 nan 8.380 nan 0.000 0.490 73 P HA 0.019 nan 4.420 nan 0.000 0.211 73 P C 0.757 178.076 177.300 0.031 0.000 1.188 73 P CA 0.982 64.100 63.100 0.030 0.000 0.904 73 P CB 0.502 32.214 31.700 0.020 0.000 0.765 74 E N 0.632 120.847 120.200 0.024 0.000 2.147 74 E HA -0.232 4.119 4.350 0.001 0.000 0.199 74 E C 2.039 178.657 176.600 0.030 0.000 1.005 74 E CA 1.717 58.130 56.400 0.022 0.000 0.810 74 E CB -0.381 29.329 29.700 0.017 0.000 0.736 74 E HN 0.652 nan 8.360 nan 0.000 0.460 75 E N 0.762 120.984 120.200 0.035 0.000 2.086 75 E HA 0.041 4.391 4.350 0.001 0.000 0.190 75 E C 2.228 178.865 176.600 0.063 0.000 0.975 75 E CA 0.791 57.217 56.400 0.042 0.000 0.813 75 E CB -0.269 29.452 29.700 0.036 0.000 0.768 75 E HN 0.097 nan 8.360 nan 0.000 0.457 76 A N 2.322 125.186 122.820 0.073 0.000 1.927 76 A HA -0.189 4.131 4.320 0.001 0.000 0.220 76 A C 2.322 179.997 177.584 0.151 0.000 1.185 76 A CA 1.458 53.562 52.037 0.112 0.000 0.639 76 A CB -0.862 18.202 19.000 0.107 0.000 0.820 76 A HN 0.387 nan 8.150 nan 0.000 0.451 77 L N 0.263 121.550 121.223 0.107 0.000 2.151 77 L HA -0.170 4.170 4.340 0.001 0.000 0.215 77 L C 1.563 178.517 176.870 0.141 0.000 1.084 77 L CA 2.290 57.191 54.840 0.101 0.000 0.764 77 L CB -1.185 40.901 42.059 0.045 0.000 0.891 77 L HN 0.371 nan 8.230 nan 0.000 0.435 78 S N -1.190 114.583 115.700 0.121 0.000 2.685 78 S HA 0.129 4.600 4.470 0.001 0.000 0.240 78 S C 1.471 176.145 174.600 0.124 0.000 0.967 78 S CA -0.238 58.029 58.200 0.112 0.000 1.009 78 S CB 0.245 63.484 63.200 0.065 0.000 0.776 78 S HN 0.315 nan 8.310 nan 0.000 0.467 79 R N 0.624 121.250 120.500 0.210 0.000 2.051 79 R HA 0.282 4.622 4.340 0.001 0.000 0.218 79 R C -0.408 175.954 176.300 0.103 0.000 1.188 79 R CA 0.651 56.836 56.100 0.142 0.000 0.992 79 R CB -0.032 30.366 30.300 0.164 0.000 0.883 79 R HN 0.251 nan 8.270 nan 0.000 0.444 80 F N 1.633 121.660 119.950 0.128 0.000 2.462 80 F HA 0.180 4.707 4.527 0.001 0.000 0.360 80 F C 0.512 176.386 175.800 0.123 0.000 1.134 80 F CA -1.368 56.724 58.000 0.154 0.000 1.148 80 F CB -0.175 38.996 39.000 0.285 0.000 1.147 80 F HN -0.012 nan 8.300 nan 0.000 0.550 81 I N 4.247 124.864 120.570 0.078 0.000 2.906 81 I HA -0.161 4.009 4.170 0.001 0.000 0.302 81 I C 0.093 176.267 176.117 0.094 0.000 1.220 81 I CA -0.088 61.151 61.300 -0.102 0.000 1.441 81 I CB 0.139 37.821 38.000 -0.531 0.000 1.336 81 I HN 0.288 nan 8.210 nan 0.000 0.565 82 L N 9.647 131.047 121.223 0.296 0.000 2.450 82 L HA 0.163 4.503 4.340 0.001 0.000 0.256 82 L C -0.255 177.114 176.870 0.832 0.000 1.374 82 L CA 0.998 56.165 54.840 0.546 0.000 1.210 82 L CB -1.871 40.383 42.059 0.324 0.000 1.394 82 L HN 0.316 nan 8.230 nan 0.000 0.438 83 F N -0.945 119.085 119.950 0.134 0.000 2.598 83 F HA 0.670 5.197 4.527 0.001 0.000 0.327 83 F C 1.049 176.789 175.800 -0.100 0.000 1.057 83 F CA -0.854 57.151 58.000 0.008 0.000 0.957 83 F CB 2.158 41.139 39.000 -0.032 0.000 1.278 83 F HN 0.268 nan 8.300 nan 0.000 0.484 84 T N -2.228 112.338 114.554 0.020 0.000 1.603 84 T HA 0.423 4.774 4.350 0.001 0.000 0.175 84 T C -2.509 172.101 174.700 -0.151 0.000 0.690 84 T CA -0.647 61.392 62.100 -0.101 0.000 1.052 84 T CB 0.209 69.037 68.868 -0.067 0.000 3.292 84 T HN 0.298 nan 8.240 nan 0.000 0.411 85 P HA 0.549 nan 4.420 nan 0.000 0.341 85 P C -0.300 176.842 177.300 -0.264 0.000 1.349 85 P CA -0.240 62.739 63.100 -0.202 0.000 0.830 85 P CB 0.748 32.333 31.700 -0.191 0.000 1.986 86 S N -2.401 113.170 115.700 -0.214 0.000 3.051 86 S HA 0.145 4.615 4.470 0.001 0.000 0.250 86 S C -0.531 174.145 174.600 0.125 0.000 0.906 86 S CA -0.112 58.036 58.200 -0.087 0.000 1.234 86 S CB -0.120 63.108 63.200 0.047 0.000 1.175 86 S HN 0.376 nan 8.310 nan 0.000 0.635 87 D N 0.720 121.116 120.400 -0.007 0.000 2.408 87 D HA 0.346 4.986 4.640 0.001 0.000 0.261 87 D C 0.005 176.376 176.300 0.117 0.000 1.190 87 D CA -0.440 53.635 54.000 0.125 0.000 0.910 87 D CB 0.157 40.965 40.800 0.013 0.000 1.097 87 D HN -0.003 nan 8.370 nan 0.000 0.522 88 F N 1.781 121.718 119.950 -0.023 0.000 2.293 88 F HA -0.008 4.519 4.527 0.001 0.000 0.300 88 F C 2.496 178.279 175.800 -0.028 0.000 1.086 88 F CA 0.500 58.495 58.000 -0.009 0.000 1.375 88 F CB -0.299 38.719 39.000 0.029 0.000 1.045 88 F HN 0.306 nan 8.300 nan 0.000 0.516 89 K N 1.304 121.766 120.400 0.103 0.000 2.057 89 K HA -0.156 4.165 4.320 0.001 0.000 0.206 89 K C 0.952 177.549 176.600 -0.006 0.000 1.050 89 K CA 1.568 57.845 56.287 -0.018 0.000 0.935 89 K CB -0.258 32.127 32.500 -0.191 0.000 0.715 89 K HN 0.276 nan 8.250 nan 0.000 0.439 90 E N 0.765 120.957 120.200 -0.013 0.000 2.359 90 E HA -0.068 4.283 4.350 0.001 0.000 0.187 90 E C 1.248 177.824 176.600 -0.041 0.000 1.081 90 E CA -0.126 56.257 56.400 -0.028 0.000 0.929 90 E CB 0.425 30.103 29.700 -0.037 0.000 1.086 90 E HN 0.438 nan 8.360 nan 0.000 0.462 91 Q N 0.042 119.820 119.800 -0.037 0.000 2.212 91 Q HA -0.042 4.299 4.340 0.001 0.000 0.199 91 Q C 2.023 178.002 176.000 -0.036 0.000 0.950 91 Q CA 0.483 56.242 55.803 -0.073 0.000 0.863 91 Q CB -0.022 28.649 28.738 -0.111 0.000 0.944 91 Q HN -0.052 nan 8.270 nan 0.000 0.465 92 R N 1.038 121.531 120.500 -0.011 0.000 2.103 92 R HA -0.149 4.191 4.340 0.001 0.000 0.242 92 R C 1.980 178.280 176.300 -0.000 0.000 1.142 92 R CA 1.850 57.950 56.100 0.000 0.000 0.960 92 R CB -0.262 30.043 30.300 0.007 0.000 0.858 92 R HN 0.272 nan 8.270 nan 0.000 0.439 93 R N -0.335 120.159 120.500 -0.010 0.000 2.113 93 R HA -0.122 4.219 4.340 0.001 0.000 0.244 93 R C 2.281 178.575 176.300 -0.010 0.000 1.142 93 R CA 1.827 57.920 56.100 -0.012 0.000 0.953 93 R CB -0.719 29.563 30.300 -0.030 0.000 0.860 93 R HN 0.130 nan 8.270 nan 0.000 0.438 94 V N -0.170 119.730 119.914 -0.024 0.000 2.535 94 V HA -0.066 4.055 4.120 0.001 0.000 0.246 94 V C 2.139 178.261 176.094 0.047 0.000 1.045 94 V CA 1.394 63.689 62.300 -0.009 0.000 1.058 94 V CB -0.289 31.500 31.823 -0.055 0.000 0.689 94 V HN 0.320 nan 8.190 nan 0.000 0.461 95 I N 0.365 120.951 120.570 0.027 0.000 2.546 95 I HA -0.082 4.088 4.170 0.001 0.000 0.255 95 I C 2.180 178.328 176.117 0.050 0.000 1.163 95 I CA 1.345 62.669 61.300 0.040 0.000 1.457 95 I CB -0.141 37.868 38.000 0.016 0.000 1.092 95 I HN 0.379 nan 8.210 nan 0.000 0.434 96 G N -0.454 108.373 108.800 0.045 0.000 2.459 96 G HA2 -0.189 3.772 3.960 0.001 0.000 0.213 96 G HA3 -0.189 3.772 3.960 0.001 0.000 0.213 96 G C 1.724 176.670 174.900 0.076 0.000 1.155 96 G CA 0.683 45.817 45.100 0.058 0.000 0.811 96 G HN 0.488 nan 8.290 nan 0.000 0.534 97 S N 1.686 117.428 115.700 0.070 0.000 2.345 97 S HA -0.101 4.369 4.470 0.001 0.000 0.219 97 S C 2.403 177.073 174.600 0.116 0.000 1.031 97 S CA 1.562 59.810 58.200 0.081 0.000 0.984 97 S CB -0.601 62.634 63.200 0.058 0.000 0.874 97 S HN 0.436 nan 8.310 nan 0.000 0.451 98 L N 0.454 121.773 121.223 0.160 0.000 2.187 98 L HA 0.119 4.460 4.340 0.001 0.000 0.213 98 L C 1.851 178.777 176.870 0.094 0.000 1.100 98 L CA 1.530 56.481 54.840 0.185 0.000 0.765 98 L CB -1.788 40.430 42.059 0.265 0.000 0.904 98 L HN 0.098 nan 8.230 nan 0.000 0.437 99 K N 1.342 121.809 120.400 0.112 0.000 1.992 99 K HA -0.081 4.239 4.320 0.001 0.000 0.210 99 K C 2.095 178.775 176.600 0.134 0.000 1.036 99 K CA 1.649 58.017 56.287 0.134 0.000 0.946 99 K CB -0.658 31.928 32.500 0.144 0.000 0.742 99 K HN 0.438 nan 8.250 nan 0.000 0.442 100 K N 1.022 121.503 120.400 0.135 0.000 2.002 100 K HA -0.100 4.221 4.320 0.001 0.000 0.209 100 K C 1.104 177.750 176.600 0.077 0.000 1.048 100 K CA 1.926 58.288 56.287 0.125 0.000 0.930 100 K CB -0.177 32.397 32.500 0.124 0.000 0.714 100 K HN 0.306 nan 8.250 nan 0.000 0.438 101 T N -1.501 113.094 114.554 0.069 0.000 3.284 101 T HA 0.250 4.600 4.350 0.001 0.000 0.249 101 T C 0.708 175.428 174.700 0.034 0.000 0.944 101 T CA -0.475 61.655 62.100 0.050 0.000 0.919 101 T CB 0.766 69.667 68.868 0.056 0.000 1.089 101 T HN 0.049 nan 8.240 nan 0.000 0.576 102 V N -0.271 119.631 119.914 -0.019 0.000 3.119 102 V HA 0.122 4.243 4.120 0.001 0.000 0.245 102 V C 0.633 176.574 176.094 -0.254 0.000 1.598 102 V CA 0.058 62.283 62.300 -0.125 0.000 1.116 102 V CB 0.253 31.966 31.823 -0.184 0.000 0.981 102 V HN 0.685 nan 8.190 nan 0.000 0.430 103 D N 1.222 121.518 120.400 -0.174 0.000 2.351 103 D HA 0.250 4.891 4.640 0.001 0.000 0.232 103 D C 0.210 176.448 176.300 -0.105 0.000 1.275 103 D CA 1.088 55.012 54.000 -0.127 0.000 0.882 103 D CB 0.591 41.450 40.800 0.099 0.000 1.221 103 D HN 0.241 nan 8.370 nan 0.000 0.485 104 S N -1.028 114.708 115.700 0.061 0.000 2.872 104 S HA 0.190 4.661 4.470 0.001 0.000 0.289 104 S C -1.476 173.262 174.600 0.231 0.000 1.245 104 S CA -0.882 57.362 58.200 0.073 0.000 1.270 104 S CB -0.007 63.185 63.200 -0.013 0.000 1.344 104 S HN 0.625 nan 8.310 nan 0.000 0.438 105 N N 2.067 120.858 118.700 0.153 0.000 2.602 105 N HA 0.518 5.259 4.740 0.001 0.000 0.238 105 N C -0.968 174.663 175.510 0.202 0.000 1.084 105 N CA 0.150 53.270 53.050 0.117 0.000 0.952 105 N CB -0.279 38.235 38.487 0.044 0.000 1.244 105 N HN 0.483 nan 8.380 nan 0.000 0.512 106 F N -0.925 118.984 119.950 -0.068 0.000 2.685 106 F HA 0.741 5.268 4.527 0.001 0.000 0.315 106 F C 0.476 176.225 175.800 -0.086 0.000 1.126 106 F CA -1.339 56.612 58.000 -0.082 0.000 0.950 106 F CB 0.340 39.282 39.000 -0.096 0.000 1.360 106 F HN 0.163 nan 8.300 nan 0.000 0.469 107 A N 1.123 123.741 122.820 -0.337 0.000 1.994 107 A HA 0.350 4.670 4.320 0.001 0.000 0.202 107 A C 0.350 177.579 177.584 -0.591 0.000 1.286 107 A CA 1.844 53.638 52.037 -0.405 0.000 0.653 107 A CB -0.839 18.029 19.000 -0.220 0.000 0.926 107 A HN 0.678 nan 8.150 nan 0.000 0.494 108 L N -3.152 117.827 121.223 -0.408 0.000 2.558 108 L HA 0.743 5.083 4.340 0.001 0.000 0.260 108 L C -0.503 176.293 176.870 -0.124 0.000 1.130 108 L CA -0.664 53.994 54.840 -0.303 0.000 1.049 108 L CB 0.822 42.748 42.059 -0.222 0.000 1.758 108 L HN 0.225 nan 8.230 nan 0.000 0.555 109 V N -0.214 119.654 119.914 -0.076 0.000 2.924 109 V HA 0.666 4.786 4.120 0.001 0.000 0.300 109 V C -1.347 174.740 176.094 -0.012 0.000 1.227 109 V CA -0.583 61.732 62.300 0.026 0.000 0.954 109 V CB 2.336 34.184 31.823 0.041 0.000 1.055 109 V HN 0.413 nan 8.190 nan 0.000 0.429 110 V N 4.072 124.026 119.914 0.066 0.000 2.808 110 V HA 0.776 4.896 4.120 0.001 0.000 0.308 110 V C -0.402 175.783 176.094 0.152 0.000 1.099 110 V CA -0.683 61.651 62.300 0.056 0.000 0.920 110 V CB 2.074 33.892 31.823 -0.009 0.000 1.014 110 V HN 0.832 nan 8.190 nan 0.000 0.425 111 V N -0.351 119.621 119.914 0.096 0.000 3.158 111 V HA 0.775 4.896 4.120 0.001 0.000 0.315 111 V C -0.790 175.360 176.094 0.094 0.000 1.148 111 V CA -0.678 61.672 62.300 0.082 0.000 1.042 111 V CB 2.605 34.455 31.823 0.046 0.000 1.101 111 V HN 0.829 nan 8.190 nan 0.000 0.448 112 D N 0.273 120.710 120.400 0.062 0.000 3.060 112 D HA 0.436 5.076 4.640 0.001 0.000 0.326 112 D C 0.166 176.532 176.300 0.110 0.000 1.253 112 D CA 0.503 54.556 54.000 0.087 0.000 0.737 112 D CB 1.295 42.142 40.800 0.079 0.000 1.260 112 D HN 0.714 nan 8.370 nan 0.000 0.542 113 S N -0.425 115.357 115.700 0.136 0.000 3.505 113 S HA -0.089 4.381 4.470 0.001 0.000 0.095 113 S C 0.341 175.021 174.600 0.133 0.000 0.745 113 S CA -0.242 58.022 58.200 0.107 0.000 1.451 113 S CB -0.193 63.068 63.200 0.102 0.000 0.818 113 S HN 0.434 nan 8.310 nan 0.000 0.657 114 I N 0.766 121.440 120.570 0.175 0.000 4.393 114 I HA 0.596 4.767 4.170 0.001 0.000 0.229 114 I C 1.144 177.377 176.117 0.193 0.000 1.468 114 I CA -0.079 61.317 61.300 0.159 0.000 1.183 114 I CB -0.576 37.499 38.000 0.125 0.000 1.583 114 I HN 0.192 nan 8.210 nan 0.000 0.614 115 T N 0.394 115.021 114.554 0.122 0.000 2.663 115 T HA 0.483 4.834 4.350 0.001 0.000 0.325 115 T C -0.210 174.483 174.700 -0.011 0.000 1.059 115 T CA 0.536 62.687 62.100 0.084 0.000 1.039 115 T CB 0.082 68.983 68.868 0.054 0.000 0.996 115 T HN 1.080 nan 8.240 nan 0.000 0.539 116 A N 1.165 123.979 122.820 -0.009 0.000 2.599 116 A HA 0.666 4.987 4.320 0.001 0.000 0.290 116 A C -1.609 176.071 177.584 0.159 0.000 1.101 116 A CA -0.616 51.324 52.037 -0.161 0.000 0.674 116 A CB 1.263 20.249 19.000 -0.024 0.000 1.277 116 A HN 0.947 nan 8.150 nan 0.000 0.419 117 H N -1.149 117.906 119.070 -0.025 0.000 2.821 117 H HA 0.684 5.240 4.556 0.001 0.000 0.373 117 H C -0.609 174.921 175.328 0.336 0.000 1.165 117 H CA -0.076 56.062 56.048 0.150 0.000 1.154 117 H CB 1.269 31.032 29.762 0.002 0.000 1.765 117 H HN 0.549 nan 8.280 nan 0.000 0.549 118 Y N 0.979 121.191 120.300 -0.148 0.000 2.687 118 Y HA 0.331 4.881 4.550 0.001 0.000 0.246 118 Y C 2.035 177.918 175.900 -0.027 0.000 1.061 118 Y CA 0.379 58.433 58.100 -0.077 0.000 1.400 118 Y CB 0.203 38.599 38.460 -0.106 0.000 1.325 118 Y HN 0.591 nan 8.280 nan 0.000 0.498 119 R N -1.755 118.809 120.500 0.105 0.000 1.769 119 R HA 0.389 4.729 4.340 0.001 0.000 0.030 119 R C -0.318 176.009 176.300 0.045 0.000 0.820 119 R CA 0.887 57.046 56.100 0.099 0.000 3.450 119 R CB -0.463 29.886 30.300 0.082 0.000 0.830 119 R HN 0.278 nan 8.270 nan 0.000 0.571 120 A N 0.514 123.323 122.820 -0.018 0.000 3.865 120 A HA 0.421 4.742 4.320 0.001 0.000 0.284 120 A C -0.822 176.711 177.584 -0.085 0.000 1.105 120 A CA 0.373 52.389 52.037 -0.035 0.000 0.605 120 A CB 0.272 19.267 19.000 -0.008 0.000 1.594 120 A HN 0.344 nan 8.150 nan 0.000 0.741 121 E N 0.311 120.473 120.200 -0.062 0.000 2.885 121 E HA -0.269 4.081 4.350 0.001 0.000 0.267 121 E C -0.582 175.953 176.600 -0.110 0.000 1.100 121 E CA 1.845 58.202 56.400 -0.071 0.000 0.779 121 E CB -1.883 27.785 29.700 -0.053 0.000 1.383 121 E HN 0.973 nan 8.360 nan 0.000 0.443 122 E N -0.517 119.604 120.200 -0.132 0.000 3.179 122 E HA -0.215 4.135 4.350 0.001 0.000 0.148 122 E C 0.310 176.769 176.600 -0.234 0.000 1.916 122 E CA 1.249 57.554 56.400 -0.158 0.000 0.709 122 E CB -1.633 28.007 29.700 -0.101 0.000 1.081 122 E HN 0.778 nan 8.360 nan 0.000 0.351 123 N N 2.224 120.691 118.700 -0.388 0.000 2.244 123 N HA 0.017 4.758 4.740 0.001 0.000 0.189 123 N C 1.424 176.709 175.510 -0.375 0.000 1.047 123 N CA 0.506 53.211 53.050 -0.576 0.000 0.870 123 N CB -0.083 37.680 38.487 -1.206 0.000 1.041 123 N HN 0.306 nan 8.380 nan 0.000 0.448 124 R N 0.381 120.681 120.500 -0.333 0.000 2.324 124 R HA -0.350 3.990 4.340 0.001 0.000 0.178 124 R C 2.202 178.435 176.300 -0.110 0.000 0.964 124 R CA 2.830 58.829 56.100 -0.168 0.000 0.234 124 R CB -1.892 28.346 30.300 -0.103 0.000 0.616 124 R HN 0.456 nan 8.270 nan 0.000 0.229 125 S N -0.182 115.461 115.700 -0.096 0.000 2.369 125 S HA -0.201 4.270 4.470 0.001 0.000 0.225 125 S C 2.140 176.708 174.600 -0.054 0.000 1.043 125 S CA 1.459 59.621 58.200 -0.063 0.000 1.074 125 S CB -1.357 61.807 63.200 -0.060 0.000 0.962 125 S HN 0.694 nan 8.310 nan 0.000 0.433 126 G N 1.713 110.470 108.800 -0.073 0.000 2.513 126 G HA2 -0.204 3.757 3.960 0.001 0.000 0.219 126 G HA3 -0.204 3.757 3.960 0.001 0.000 0.219 126 G C 1.423 176.318 174.900 -0.008 0.000 1.160 126 G CA 1.180 46.256 45.100 -0.041 0.000 0.767 126 G HN 0.466 nan 8.290 nan 0.000 0.571 127 L N 1.216 122.424 121.223 -0.024 0.000 2.240 127 L HA 0.205 4.545 4.340 0.001 0.000 0.211 127 L C 2.590 179.478 176.870 0.030 0.000 1.106 127 L CA 0.828 55.691 54.840 0.040 0.000 0.793 127 L CB -0.172 41.924 42.059 0.062 0.000 0.927 127 L HN 0.478 nan 8.230 nan 0.000 0.446 128 I N -3.254 117.316 120.570 0.001 0.000 3.083 128 I HA -0.054 4.117 4.170 0.001 0.000 0.273 128 I C 2.002 178.124 176.117 0.009 0.000 1.297 128 I CA 0.954 62.257 61.300 0.006 0.000 1.452 128 I CB -0.586 37.409 38.000 -0.009 0.000 1.078 128 I HN 0.156 nan 8.210 nan 0.000 0.484 129 A N 1.631 124.456 122.820 0.008 0.000 1.824 129 A HA -0.170 4.150 4.320 0.001 0.000 0.215 129 A C 2.121 179.715 177.584 0.016 0.000 1.244 129 A CA 1.556 53.598 52.037 0.007 0.000 0.604 129 A CB -1.048 17.956 19.000 0.006 0.000 0.900 129 A HN 0.534 nan 8.150 nan 0.000 0.455 130 E N -0.992 119.226 120.200 0.029 0.000 2.689 130 E HA -0.368 3.982 4.350 0.001 0.000 0.247 130 E C 1.609 178.222 176.600 0.023 0.000 1.031 130 E CA 2.180 58.602 56.400 0.036 0.000 1.400 130 E CB -0.622 29.117 29.700 0.067 0.000 1.296 130 E HN 0.586 nan 8.360 nan 0.000 0.475 131 L N 0.190 121.433 121.223 0.032 0.000 2.563 131 L HA -0.161 4.180 4.340 0.001 0.000 0.230 131 L C 1.890 178.765 176.870 0.008 0.000 1.162 131 L CA 2.268 57.125 54.840 0.028 0.000 0.812 131 L CB -0.205 41.879 42.059 0.041 0.000 0.935 131 L HN 0.097 nan 8.230 nan 0.000 0.451 132 S N -1.763 113.934 115.700 -0.005 0.000 2.527 132 S HA 0.137 4.608 4.470 0.001 0.000 0.227 132 S C 1.967 176.532 174.600 -0.059 0.000 1.059 132 S CA -0.217 57.971 58.200 -0.020 0.000 0.919 132 S CB -0.101 63.090 63.200 -0.015 0.000 0.805 132 S HN 0.450 nan 8.310 nan 0.000 0.500 133 R N 1.071 121.533 120.500 -0.063 0.000 2.112 133 R HA 0.194 4.535 4.340 0.001 0.000 0.216 133 R C 2.201 178.412 176.300 -0.148 0.000 1.080 133 R CA 0.682 56.718 56.100 -0.108 0.000 0.996 133 R CB -0.522 29.741 30.300 -0.063 0.000 0.902 133 R HN 0.469 nan 8.270 nan 0.000 0.449 134 Q N 0.782 120.529 119.800 -0.089 0.000 2.061 134 Q HA -0.102 4.239 4.340 0.001 0.000 0.204 134 Q C 2.253 178.174 176.000 -0.132 0.000 0.984 134 Q CA 1.242 56.995 55.803 -0.083 0.000 0.846 134 Q CB -0.382 28.337 28.738 -0.032 0.000 0.902 134 Q HN 0.330 nan 8.270 nan 0.000 0.421 135 L N 0.844 122.001 121.223 -0.110 0.000 2.291 135 L HA -0.146 4.194 4.340 0.001 0.000 0.214 135 L C 2.510 179.250 176.870 -0.218 0.000 1.120 135 L CA 0.537 55.305 54.840 -0.120 0.000 0.799 135 L CB -0.398 41.631 42.059 -0.050 0.000 0.925 135 L HN 0.195 nan 8.230 nan 0.000 0.446 136 Q N 0.074 119.692 119.800 -0.304 0.000 2.030 136 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 136 Q C 2.447 177.819 176.000 -1.048 0.000 0.986 136 Q CA 1.527 57.035 55.803 -0.493 0.000 0.843 136 Q CB -0.513 27.923 28.738 -0.504 0.000 0.904 136 Q HN 0.384 nan 8.270 nan 0.000 0.420 137 V N 1.043 120.266 119.914 -1.152 0.000 2.379 137 V HA -0.189 3.931 4.120 0.001 0.000 0.245 137 V C 2.362 178.072 176.094 -0.641 0.000 1.044 137 V CA 1.095 62.582 62.300 -1.356 0.000 1.036 137 V CB -0.564 30.981 31.823 -0.463 0.000 0.664 137 V HN 0.250 nan 8.190 nan 0.000 0.453 138 L N -0.431 120.584 121.223 -0.347 0.000 2.642 138 L HA -0.128 4.212 4.340 0.001 0.000 0.236 138 L C 1.917 178.710 176.870 -0.130 0.000 1.169 138 L CA 0.716 55.463 54.840 -0.155 0.000 0.851 138 L CB -0.233 41.767 42.059 -0.099 0.000 0.968 138 L HN 0.386 nan 8.230 nan 0.000 0.453 139 L N -1.287 119.813 121.223 -0.204 0.000 2.670 139 L HA 0.068 4.408 4.340 0.001 0.000 0.177 139 L C 2.044 178.946 176.870 0.053 0.000 1.181 139 L CA 0.611 55.407 54.840 -0.074 0.000 0.856 139 L CB -1.089 40.934 42.059 -0.060 0.000 1.205 139 L HN 0.286 nan 8.230 nan 0.000 0.506 140 W N 0.836 122.122 121.300 -0.024 0.000 2.308 140 W HA -0.198 4.462 4.660 0.001 0.000 0.301 140 W C 1.905 178.357 176.519 -0.112 0.000 1.220 140 W CA 1.679 58.995 57.345 -0.049 0.000 1.240 140 W CB -1.691 27.747 29.460 -0.036 0.000 1.142 140 W HN 0.201 nan 8.180 nan 0.000 0.521 141 I N 0.766 121.654 120.570 0.530 0.000 2.333 141 I HA -0.128 4.042 4.170 0.001 0.000 0.246 141 I C 2.805 178.921 176.117 -0.001 0.000 1.106 141 I CA 1.332 62.700 61.300 0.113 0.000 1.411 141 I CB -0.867 37.253 38.000 0.200 0.000 1.082 141 I HN 0.099 nan 8.210 nan 0.000 0.420 142 A N 1.107 123.965 122.820 0.063 0.000 1.908 142 A HA -0.223 4.097 4.320 0.001 0.000 0.218 142 A C 2.383 179.992 177.584 0.042 0.000 1.181 142 A CA 1.589 53.655 52.037 0.049 0.000 0.627 142 A CB -0.529 18.478 19.000 0.011 0.000 0.818 142 A HN 0.321 nan 8.150 nan 0.000 0.445 143 R N -0.572 119.949 120.500 0.035 0.000 2.057 143 R HA -0.027 4.313 4.340 0.001 0.000 0.229 143 R C 2.069 178.386 176.300 0.028 0.000 1.136 143 R CA 1.364 57.481 56.100 0.028 0.000 0.952 143 R CB -0.413 29.907 30.300 0.032 0.000 0.848 143 R HN 0.419 nan 8.270 nan 0.000 0.430 144 K N 0.040 120.433 120.400 -0.010 0.000 2.442 144 K HA -0.121 4.199 4.320 0.001 0.000 0.199 144 K C 0.539 177.181 176.600 0.070 0.000 1.044 144 K CA 0.914 57.166 56.287 -0.057 0.000 0.941 144 K CB 0.038 32.404 32.500 -0.224 0.000 0.759 144 K HN 0.273 nan 8.250 nan 0.000 0.472 145 H N -0.782 118.312 119.070 0.039 0.000 2.567 145 H HA 0.176 4.733 4.556 0.001 0.000 0.267 145 H C -0.317 175.005 175.328 -0.009 0.000 1.148 145 H CA -0.576 55.486 56.048 0.023 0.000 1.031 145 H CB -0.041 29.749 29.762 0.046 0.000 1.691 145 H HN 0.154 nan 8.280 nan 0.000 0.588 146 N N 0.466 119.224 118.700 0.097 0.000 2.644 146 N HA -0.216 4.524 4.740 0.001 0.000 0.248 146 N C -0.171 175.330 175.510 -0.014 0.000 1.150 146 N CA 0.629 53.696 53.050 0.028 0.000 0.727 146 N CB -0.472 38.025 38.487 0.017 0.000 1.091 146 N HN 0.454 nan 8.380 nan 0.000 0.556 147 I N -0.046 120.516 120.570 -0.014 0.000 2.498 147 I HA 0.441 4.612 4.170 0.001 0.000 0.301 147 I C -2.466 173.596 176.117 -0.090 0.000 0.984 147 I CA -2.290 58.955 61.300 -0.091 0.000 1.204 147 I CB 1.770 39.702 38.000 -0.113 0.000 1.362 147 I HN -0.220 nan 8.210 nan 0.000 0.471 148 P HA 0.424 nan 4.420 nan 0.000 0.301 148 P C -1.338 175.861 177.300 -0.168 0.000 1.337 148 P CA -0.393 62.625 63.100 -0.136 0.000 0.889 148 P CB 2.006 33.627 31.700 -0.133 0.000 1.050 149 V N 3.547 123.367 119.914 -0.157 0.000 3.074 149 V HA 0.514 4.635 4.120 0.001 0.000 0.314 149 V C -0.369 175.600 176.094 -0.209 0.000 1.117 149 V CA -0.728 61.485 62.300 -0.145 0.000 1.014 149 V CB 2.439 34.219 31.823 -0.073 0.000 1.057 149 V HN 0.384 nan 8.190 nan 0.000 0.438 150 I N 2.516 122.972 120.570 -0.189 0.000 2.439 150 I HA 0.386 4.556 4.170 0.001 0.000 0.285 150 I C -0.541 175.524 176.117 -0.087 0.000 1.021 150 I CA -0.475 60.697 61.300 -0.214 0.000 1.091 150 I CB 1.897 39.726 38.000 -0.285 0.000 1.242 150 I HN 0.277 nan 8.210 nan 0.000 0.439 151 V N 7.312 127.195 119.914 -0.052 0.000 2.333 151 V HA 0.385 4.505 4.120 0.001 0.000 0.274 151 V C 0.536 176.654 176.094 0.039 0.000 1.028 151 V CA -0.490 61.814 62.300 0.007 0.000 0.851 151 V CB 1.237 33.069 31.823 0.016 0.000 1.000 151 V HN 0.406 nan 8.190 nan 0.000 0.456 152 I N 5.664 126.272 120.570 0.063 0.000 2.256 152 I HA 0.256 4.426 4.170 0.001 0.000 0.294 152 I C 0.379 176.572 176.117 0.126 0.000 1.127 152 I CA 0.068 61.423 61.300 0.093 0.000 1.247 152 I CB -0.144 37.915 38.000 0.098 0.000 1.460 152 I HN 0.625 nan 8.210 nan 0.000 0.511 153 N N 5.339 124.132 118.700 0.156 0.000 2.491 153 N HA 0.513 5.253 4.740 0.001 0.000 0.279 153 N C -0.303 175.334 175.510 0.211 0.000 1.236 153 N CA -0.513 52.647 53.050 0.183 0.000 0.982 153 N CB 1.306 39.921 38.487 0.213 0.000 1.194 153 N HN 0.513 nan 8.380 nan 0.000 0.582 154 Q N -0.899 119.012 119.800 0.185 0.000 3.022 154 Q HA 0.382 4.723 4.340 0.001 0.000 0.313 154 Q C 0.484 176.565 176.000 0.134 0.000 1.018 154 Q CA -0.711 55.201 55.803 0.181 0.000 0.799 154 Q CB 2.037 30.854 28.738 0.132 0.000 1.498 154 Q HN 0.381 nan 8.270 nan 0.000 0.494 155 V N -1.452 118.545 119.914 0.139 0.000 0.595 155 V HA -0.426 3.694 4.120 0.001 0.000 0.063 155 V C 0.193 176.223 176.094 -0.107 0.000 2.679 155 V CA 3.032 65.353 62.300 0.035 0.000 3.697 155 V CB -2.769 29.008 31.823 -0.077 0.000 1.169 155 V HN 1.318 nan 8.190 nan 0.000 1.121 156 H N -1.367 117.722 119.070 0.032 0.000 1.471 156 H HA -0.203 4.353 4.556 0.001 0.000 0.100 156 H C -0.497 174.912 175.328 0.135 0.000 2.152 156 H CA 0.673 56.798 56.048 0.127 0.000 1.890 156 H CB -1.993 27.960 29.762 0.319 0.000 2.243 156 H HN 1.021 nan 8.280 nan 0.000 0.956 157 F N 1.352 121.360 119.950 0.097 0.000 2.650 157 F HA 0.077 4.604 4.527 0.001 0.000 0.338 157 F C 1.390 177.077 175.800 -0.188 0.000 1.311 157 F CA 0.606 58.621 58.000 0.026 0.000 1.106 157 F CB -0.666 38.468 39.000 0.222 0.000 1.500 157 F HN 0.439 nan 8.300 nan 0.000 0.670 158 D N 0.051 120.283 120.400 -0.279 0.000 2.183 158 D HA -0.071 4.569 4.640 0.001 0.000 0.203 158 D C 1.518 177.814 176.300 -0.007 0.000 0.969 158 D CA 1.171 55.042 54.000 -0.214 0.000 0.842 158 D CB 0.542 41.204 40.800 -0.230 0.000 0.957 158 D HN 0.458 nan 8.370 nan 0.000 0.484 159 S N -2.419 113.274 115.700 -0.012 0.000 6.091 159 S HA 0.120 4.590 4.470 0.001 0.000 0.111 159 S C 0.743 175.335 174.600 -0.013 0.000 1.151 159 S CA 0.292 58.503 58.200 0.017 0.000 1.412 159 S CB 1.173 64.373 63.200 -0.000 0.000 2.012 159 S HN 0.246 nan 8.310 nan 0.000 0.574 160 R N 0.326 120.790 120.500 -0.060 0.000 1.807 160 R HA -0.017 4.323 4.340 0.001 0.000 0.036 160 R C -0.371 175.883 176.300 -0.075 0.000 0.739 160 R CA 0.765 56.815 56.100 -0.083 0.000 2.798 160 R CB -0.937 29.334 30.300 -0.048 0.000 0.812 160 R HN 0.470 nan 8.270 nan 0.000 0.559 161 T N -0.602 113.917 114.554 -0.058 0.000 2.927 161 T HA 0.460 4.810 4.350 0.001 0.000 0.281 161 T C 0.286 174.949 174.700 -0.063 0.000 0.998 161 T CA 0.219 62.288 62.100 -0.051 0.000 1.019 161 T CB 1.737 70.585 68.868 -0.034 0.000 1.061 161 T HN 0.331 nan 8.240 nan 0.000 0.518 162 E N 0.657 120.823 120.200 -0.057 0.000 2.372 162 E HA -0.205 4.145 4.350 0.001 0.000 0.254 162 E C -0.018 176.536 176.600 -0.077 0.000 1.102 162 E CA 0.386 56.750 56.400 -0.061 0.000 0.740 162 E CB -1.617 28.046 29.700 -0.062 0.000 1.292 162 E HN 0.964 nan 8.360 nan 0.000 0.394 163 M N 0.258 119.814 119.600 -0.073 0.000 2.691 163 M HA -0.298 4.182 4.480 0.001 0.000 0.185 163 M C 0.569 176.801 176.300 -0.113 0.000 0.998 163 M CA 1.502 56.753 55.300 -0.081 0.000 0.632 163 M CB -1.636 30.920 32.600 -0.074 0.000 1.219 163 M HN 0.700 nan 8.290 nan 0.000 0.829 164 T N -0.887 113.597 114.554 -0.118 0.000 12.818 164 T HA -0.406 3.945 4.350 0.001 0.000 0.419 164 T C 0.867 175.426 174.700 -0.234 0.000 1.441 164 T CA 2.983 64.985 62.100 -0.163 0.000 2.373 164 T CB -0.828 67.939 68.868 -0.168 0.000 2.831 164 T HN 0.917 nan 8.240 nan 0.000 0.727 165 K N -0.842 119.391 120.400 -0.279 0.000 2.954 165 K HA 0.201 4.521 4.320 0.001 0.000 0.181 165 K C -3.061 173.304 176.600 -0.392 0.000 2.022 165 K CA -0.461 55.612 56.287 -0.357 0.000 1.440 165 K CB 0.063 32.228 32.500 -0.558 0.000 2.298 165 K HN 0.370 nan 8.250 nan 0.000 0.597 166 P HA 0.206 nan 4.420 nan 0.000 0.287 166 P C -0.602 176.576 177.300 -0.202 0.000 1.270 166 P CA -0.600 62.232 63.100 -0.447 0.000 0.844 166 P CB 1.872 33.250 31.700 -0.537 0.000 1.068 167 V N 3.146 122.980 119.914 -0.134 0.000 2.393 167 V HA 0.219 4.340 4.120 0.001 0.000 0.257 167 V C 1.019 177.104 176.094 -0.016 0.000 1.040 167 V CA 1.858 64.126 62.300 -0.053 0.000 1.097 167 V CB -1.353 30.463 31.823 -0.012 0.000 1.101 167 V HN 0.885 nan 8.190 nan 0.000 0.479 168 A N 4.187 126.992 122.820 -0.025 0.000 3.250 168 A HA -0.207 4.114 4.320 0.001 0.000 0.256 168 A C 1.319 178.906 177.584 0.004 0.000 1.231 168 A CA 1.576 53.609 52.037 -0.006 0.000 1.193 168 A CB -1.993 17.015 19.000 0.013 0.000 1.149 168 A HN 1.380 nan 8.150 nan 0.000 0.930 169 E N -1.045 119.150 120.200 -0.009 0.000 3.620 169 E HA -0.447 3.903 4.350 0.001 0.000 0.491 169 E C 1.199 177.829 176.600 0.050 0.000 1.639 169 E CA 3.139 59.546 56.400 0.011 0.000 1.210 169 E CB -1.130 28.555 29.700 -0.025 0.000 1.098 169 E HN 0.893 nan 8.360 nan 0.000 0.362 170 Q N -0.787 119.037 119.800 0.040 0.000 2.407 170 Q HA -0.255 4.085 4.340 0.001 0.000 0.217 170 Q C 2.132 178.189 176.000 0.094 0.000 1.000 170 Q CA 2.809 58.649 55.803 0.062 0.000 0.940 170 Q CB -0.729 28.029 28.738 0.033 0.000 0.930 170 Q HN 0.599 nan 8.270 nan 0.000 0.433 171 T N -0.390 114.211 114.554 0.078 0.000 2.755 171 T HA 0.033 4.384 4.350 0.001 0.000 0.251 171 T C 1.785 176.556 174.700 0.118 0.000 1.044 171 T CA 0.881 63.035 62.100 0.091 0.000 1.154 171 T CB -0.341 68.560 68.868 0.055 0.000 0.866 171 T HN 0.142 nan 8.240 nan 0.000 0.416 172 L N 1.229 122.514 121.223 0.103 0.000 2.021 172 L HA -0.077 4.263 4.340 0.001 0.000 0.215 172 L C 2.560 179.497 176.870 0.112 0.000 1.074 172 L CA 1.553 56.461 54.840 0.114 0.000 0.760 172 L CB -1.037 41.116 42.059 0.156 0.000 0.889 172 L HN 0.381 nan 8.230 nan 0.000 0.433 173 G N -3.028 105.847 108.800 0.125 0.000 3.262 173 G HA2 -0.096 3.864 3.960 0.001 0.000 0.222 173 G HA3 -0.096 3.864 3.960 0.001 0.000 0.222 173 G C 0.630 175.601 174.900 0.118 0.000 1.269 173 G CA 0.185 45.351 45.100 0.111 0.000 1.032 173 G HN 0.439 nan 8.290 nan 0.000 0.502 174 Y N -1.565 118.754 120.300 0.032 0.000 2.473 174 Y HA 0.196 4.746 4.550 0.001 0.000 0.291 174 Y C 2.010 177.917 175.900 0.012 0.000 1.042 174 Y CA -0.163 57.950 58.100 0.022 0.000 0.996 174 Y CB 0.471 38.941 38.460 0.017 0.000 1.385 174 Y HN 0.061 nan 8.280 nan 0.000 0.578 175 R N -0.039 120.541 120.500 0.133 0.000 2.156 175 R HA 0.262 4.602 4.340 0.001 0.000 0.207 175 R C -0.084 176.217 176.300 0.002 0.000 1.040 175 R CA 0.609 56.754 56.100 0.076 0.000 1.013 175 R CB -0.796 29.546 30.300 0.069 0.000 0.931 175 R HN 0.170 nan 8.270 nan 0.000 0.465 176 C N 0.898 120.201 119.300 0.005 0.000 2.382 176 C HA 0.480 4.941 4.460 0.001 0.000 0.327 176 C C 1.372 176.344 174.990 -0.030 0.000 1.250 176 C CA -0.874 58.139 59.018 -0.009 0.000 1.707 176 C CB 2.415 30.167 27.740 0.020 0.000 2.272 176 C HN 0.338 nan 8.230 nan 0.000 0.506 177 K N -0.026 120.344 120.400 -0.049 0.000 2.370 177 K HA 0.072 4.393 4.320 0.001 0.000 0.194 177 K C -0.472 176.106 176.600 -0.037 0.000 1.070 177 K CA 0.468 56.719 56.287 -0.059 0.000 0.998 177 K CB 0.294 32.742 32.500 -0.086 0.000 0.911 177 K HN 0.618 nan 8.250 nan 0.000 0.533 178 D N 1.760 122.137 120.400 -0.038 0.000 2.493 178 D HA 0.185 4.826 4.640 0.001 0.000 0.235 178 D C -0.479 175.830 176.300 0.014 0.000 1.117 178 D CA -0.068 53.916 54.000 -0.025 0.000 0.930 178 D CB 0.530 41.279 40.800 -0.085 0.000 1.010 178 D HN 0.065 nan 8.370 nan 0.000 0.514 179 I N 3.045 123.621 120.570 0.010 0.000 2.347 179 I HA 0.160 4.331 4.170 0.001 0.000 0.294 179 I C 0.662 176.731 176.117 -0.081 0.000 1.090 179 I CA -0.366 60.905 61.300 -0.048 0.000 1.314 179 I CB 0.524 38.507 38.000 -0.030 0.000 1.423 179 I HN 0.144 nan 8.210 nan 0.000 0.503 180 L N 7.514 128.674 121.223 -0.104 0.000 2.578 180 L HA 0.737 5.078 4.340 0.001 0.000 0.259 180 L C -0.318 176.412 176.870 -0.233 0.000 1.082 180 L CA -0.588 54.196 54.840 -0.092 0.000 0.843 180 L CB 1.634 43.705 42.059 0.021 0.000 1.535 180 L HN 0.606 nan 8.230 nan 0.000 0.510 181 R N 1.413 121.831 120.500 -0.138 0.000 2.764 181 R HA 0.382 4.722 4.340 0.001 0.000 0.250 181 R C -2.493 173.793 176.300 -0.024 0.000 1.122 181 R CA -0.523 55.508 56.100 -0.115 0.000 1.022 181 R CB 1.111 31.331 30.300 -0.133 0.000 1.266 181 R HN 0.650 nan 8.270 nan 0.000 0.454 182 L N 3.466 124.713 121.223 0.039 0.000 2.325 182 L HA 0.485 4.825 4.340 0.001 0.000 0.281 182 L C -0.502 176.348 176.870 -0.032 0.000 1.004 182 L CA -0.386 54.488 54.840 0.056 0.000 0.823 182 L CB 1.889 44.035 42.059 0.144 0.000 1.236 182 L HN 0.584 nan 8.230 nan 0.000 0.415 183 D N 1.206 121.519 120.400 -0.145 0.000 2.419 183 D HA 0.450 5.090 4.640 0.001 0.000 0.234 183 D C -0.831 175.334 176.300 -0.224 0.000 1.014 183 D CA -0.710 53.139 54.000 -0.251 0.000 0.919 183 D CB 1.598 42.189 40.800 -0.349 0.000 1.366 183 D HN 0.385 nan 8.370 nan 0.000 0.490 184 K N 1.272 121.544 120.400 -0.212 0.000 2.205 184 K HA 0.554 4.874 4.320 0.001 0.000 0.279 184 K C -1.080 175.422 176.600 -0.164 0.000 1.027 184 K CA -0.704 55.478 56.287 -0.176 0.000 0.932 184 K CB 1.482 33.881 32.500 -0.168 0.000 1.032 184 K HN 0.341 nan 8.250 nan 0.000 0.466 185 L N 3.118 124.248 121.223 -0.155 0.000 2.370 185 L HA 0.401 4.741 4.340 0.001 0.000 0.266 185 L C -2.371 174.449 176.870 -0.084 0.000 1.002 185 L CA -2.358 52.411 54.840 -0.118 0.000 0.818 185 L CB 2.137 44.115 42.059 -0.135 0.000 1.325 185 L HN 0.508 nan 8.230 nan 0.000 0.418 186 P HA -0.088 nan 4.420 nan 0.000 0.100 186 P C -1.599 175.679 177.300 -0.036 0.000 0.856 186 P CA 0.959 64.034 63.100 -0.041 0.000 1.048 186 P CB -0.405 31.278 31.700 -0.028 0.000 1.594 187 K N 1.433 121.808 120.400 -0.042 0.000 2.372 187 K HA 0.089 4.409 4.320 0.001 0.000 0.354 187 K C -2.876 173.704 176.600 -0.033 0.000 1.394 187 K CA -1.129 55.140 56.287 -0.031 0.000 1.138 187 K CB 1.587 34.070 32.500 -0.028 0.000 1.399 187 K HN 0.005 nan 8.250 nan 0.000 0.480 188 P HA -0.008 nan 4.420 nan 0.000 0.257 188 P C 0.451 177.744 177.300 -0.011 0.000 1.269 188 P CA 1.034 64.119 63.100 -0.025 0.000 1.122 188 P CB 0.231 31.920 31.700 -0.018 0.000 1.285 189 G N 1.965 110.760 108.800 -0.009 0.000 2.234 189 G HA2 -0.074 3.886 3.960 0.001 0.000 0.153 189 G HA3 -0.074 3.886 3.960 0.001 0.000 0.153 189 G C -0.549 174.369 174.900 0.030 0.000 1.013 189 G CA -0.601 44.509 45.100 0.017 0.000 0.712 189 G HN 0.412 nan 8.290 nan 0.000 0.491 190 L N 1.167 122.383 121.223 -0.011 0.000 2.518 190 L HA 0.753 5.093 4.340 0.001 0.000 0.262 190 L C 0.325 177.088 176.870 -0.179 0.000 0.982 190 L CA -0.570 54.241 54.840 -0.048 0.000 0.873 190 L CB 1.520 43.559 42.059 -0.034 0.000 1.198 190 L HN 0.091 nan 8.230 nan 0.000 0.427 191 R N 1.266 121.569 120.500 -0.327 0.000 2.722 191 R HA 0.856 5.197 4.340 0.001 0.000 0.210 191 R C -0.876 174.804 176.300 -1.034 0.000 1.453 191 R CA -0.858 54.942 56.100 -0.500 0.000 0.964 191 R CB 0.815 30.982 30.300 -0.222 0.000 2.311 191 R HN 0.245 nan 8.270 nan 0.000 0.517 192 V N -0.584 118.776 119.914 -0.923 0.000 2.823 192 V HA 0.697 4.818 4.120 0.001 0.000 0.296 192 V C -1.788 174.112 176.094 -0.322 0.000 1.250 192 V CA -0.567 61.204 62.300 -0.882 0.000 0.939 192 V CB 1.658 32.972 31.823 -0.847 0.000 1.062 192 V HN 0.806 nan 8.190 nan 0.000 0.433 193 A N 5.093 127.920 122.820 0.011 0.000 2.306 193 A HA 0.908 5.228 4.320 0.001 0.000 0.314 193 A C -0.625 176.906 177.584 -0.088 0.000 1.164 193 A CA -0.194 51.893 52.037 0.083 0.000 0.822 193 A CB 1.722 20.842 19.000 0.200 0.000 1.130 193 A HN 1.969 nan 8.150 nan 0.000 0.496 194 V N 4.387 124.235 119.914 -0.109 0.000 2.577 194 V HA 0.386 4.506 4.120 0.001 0.000 0.294 194 V C -1.429 174.606 176.094 -0.097 0.000 1.052 194 V CA -0.631 61.591 62.300 -0.131 0.000 0.891 194 V CB 1.264 32.968 31.823 -0.200 0.000 1.017 194 V HN 0.794 nan 8.190 nan 0.000 0.436 195 L N 5.603 126.783 121.223 -0.070 0.000 2.565 195 L HA 0.305 4.646 4.340 0.001 0.000 0.275 195 L C 1.389 178.254 176.870 -0.008 0.000 1.137 195 L CA 0.741 55.559 54.840 -0.037 0.000 0.915 195 L CB 0.629 42.664 42.059 -0.039 0.000 1.232 195 L HN 0.761 nan 8.230 nan 0.000 0.473 196 E N 2.844 123.044 120.200 -0.000 0.000 2.358 196 E HA 0.118 4.469 4.350 0.001 0.000 0.195 196 E C -0.029 176.620 176.600 0.081 0.000 1.010 196 E CA 0.681 57.126 56.400 0.074 0.000 0.856 196 E CB 0.290 30.073 29.700 0.138 0.000 0.795 196 E HN 0.419 nan 8.360 nan 0.000 0.504 197 R N -1.125 119.415 120.500 0.066 0.000 2.634 197 R HA 0.360 4.700 4.340 0.001 0.000 0.263 197 R C -1.345 175.045 176.300 0.150 0.000 1.060 197 R CA -0.697 55.456 56.100 0.087 0.000 0.898 197 R CB 1.713 32.054 30.300 0.067 0.000 1.253 197 R HN 0.077 nan 8.270 nan 0.000 0.461 198 H N 0.733 119.808 119.070 0.008 0.000 2.882 198 H HA 0.141 4.698 4.556 0.001 0.000 0.258 198 H C -0.903 174.441 175.328 0.025 0.000 1.435 198 H CA -0.415 55.641 56.048 0.013 0.000 1.190 198 H CB 0.771 30.528 29.762 -0.007 0.000 1.800 198 H HN 0.608 nan 8.280 nan 0.000 0.452 199 R N 0.957 121.823 120.500 0.610 0.000 1.855 199 R HA 0.239 4.580 4.340 0.001 0.000 0.168 199 R C 0.547 177.045 176.300 0.331 0.000 1.791 199 R CA 0.083 56.396 56.100 0.356 0.000 1.428 199 R CB -0.952 29.494 30.300 0.244 0.000 1.037 199 R HN 0.135 nan 8.270 nan 0.000 0.483 200 F N 3.212 123.276 119.950 0.189 0.000 2.602 200 F HA 0.168 4.696 4.527 0.001 0.000 0.385 200 F C -0.004 175.620 175.800 -0.293 0.000 1.063 200 F CA 0.035 58.037 58.000 0.003 0.000 1.233 200 F CB -0.040 38.999 39.000 0.066 0.000 1.067 200 F HN 0.311 nan 8.300 nan 0.000 0.564 201 R N 3.947 124.025 120.500 -0.703 0.000 2.011 201 R HA -0.086 4.255 4.340 0.001 0.000 0.379 201 R C -2.576 173.473 176.300 -0.418 0.000 1.107 201 R CA -0.106 55.573 56.100 -0.702 0.000 0.754 201 R CB -1.562 28.227 30.300 -0.851 0.000 2.460 201 R HN 0.442 nan 8.270 nan 0.000 0.482 202 P HA -0.190 nan 4.420 nan 0.000 0.266 202 P C 0.326 177.557 177.300 -0.115 0.000 1.162 202 P CA 0.732 63.755 63.100 -0.128 0.000 0.758 202 P CB 0.498 32.143 31.700 -0.092 0.000 0.774 203 E N 2.248 122.415 120.200 -0.055 0.000 2.160 203 E HA -0.138 4.213 4.350 0.001 0.000 0.195 203 E C 2.176 178.757 176.600 -0.031 0.000 0.991 203 E CA 1.402 57.786 56.400 -0.026 0.000 0.810 203 E CB -0.568 29.142 29.700 0.017 0.000 0.742 203 E HN 0.705 nan 8.360 nan 0.000 0.466 204 G N 1.220 110.003 108.800 -0.029 0.000 2.653 204 G HA2 -0.155 3.806 3.960 0.001 0.000 0.212 204 G HA3 -0.155 3.806 3.960 0.001 0.000 0.212 204 G C 0.547 175.423 174.900 -0.040 0.000 1.138 204 G CA -0.172 44.913 45.100 -0.024 0.000 0.782 204 G HN 0.068 nan 8.290 nan 0.000 0.535 205 L N 1.316 122.500 121.223 -0.065 0.000 2.536 205 L HA 0.391 4.731 4.340 0.001 0.000 0.282 205 L C 0.321 177.154 176.870 -0.062 0.000 1.174 205 L CA -0.186 54.611 54.840 -0.073 0.000 0.989 205 L CB 0.244 42.229 42.059 -0.123 0.000 1.311 205 L HN 0.102 nan 8.230 nan 0.000 0.455 206 M N 4.565 124.143 119.600 -0.036 0.000 2.063 206 M HA 0.585 5.065 4.480 0.001 0.000 0.348 206 M C -0.394 175.905 176.300 -0.000 0.000 1.180 206 M CA -0.314 54.948 55.300 -0.063 0.000 1.059 206 M CB 0.763 33.320 32.600 -0.071 0.000 1.544 206 M HN 0.656 nan 8.290 nan 0.000 0.447 207 A N 4.586 127.392 122.820 -0.024 0.000 2.311 207 A HA 0.787 5.107 4.320 0.001 0.000 0.334 207 A C -1.748 175.855 177.584 0.032 0.000 1.139 207 A CA -0.468 51.631 52.037 0.104 0.000 0.830 207 A CB 0.840 19.894 19.000 0.090 0.000 1.234 207 A HN 0.820 nan 8.150 nan 0.000 0.483 208 Y N -0.783 119.516 120.300 -0.001 0.000 2.654 208 Y HA 0.760 5.310 4.550 0.001 0.000 0.327 208 Y C 0.202 176.130 175.900 0.047 0.000 1.122 208 Y CA -0.535 57.488 58.100 -0.129 0.000 1.227 208 Y CB 1.388 39.767 38.460 -0.135 0.000 1.370 208 Y HN 0.860 nan 8.280 nan 0.000 0.528 209 F N -2.112 117.911 119.950 0.122 0.000 4.078 209 F HA 0.668 5.195 4.527 0.001 0.000 0.326 209 F C -1.617 174.203 175.800 0.033 0.000 0.999 209 F CA -1.544 56.486 58.000 0.050 0.000 0.812 209 F CB 1.520 40.525 39.000 0.008 0.000 1.778 209 F HN 0.372 nan 8.300 nan 0.000 0.487 210 R N 1.347 122.133 120.500 0.476 0.000 2.736 210 R HA 0.616 4.957 4.340 0.001 0.000 0.250 210 R C -2.361 174.076 176.300 0.229 0.000 1.098 210 R CA -0.643 55.609 56.100 0.255 0.000 0.978 210 R CB 2.057 32.432 30.300 0.125 0.000 1.263 210 R HN 1.092 nan 8.270 nan 0.000 0.460 211 I N 1.083 121.754 120.570 0.168 0.000 2.378 211 I HA 0.617 4.787 4.170 0.001 0.000 0.291 211 I C -0.326 175.828 176.117 0.063 0.000 0.992 211 I CA -0.379 60.981 61.300 0.100 0.000 1.154 211 I CB 2.225 40.280 38.000 0.092 0.000 1.315 211 I HN 0.730 nan 8.210 nan 0.000 0.448 212 T N 1.609 116.189 114.554 0.044 0.000 2.919 212 T HA 0.405 4.756 4.350 0.001 0.000 0.282 212 T C -0.044 174.671 174.700 0.026 0.000 1.020 212 T CA -0.818 61.301 62.100 0.032 0.000 0.994 212 T CB 1.250 70.134 68.868 0.027 0.000 1.180 212 T HN 0.707 nan 8.240 nan 0.000 0.566 213 E N 1.721 121.935 120.200 0.022 0.000 1.802 213 E HA 0.225 4.575 4.350 0.001 0.000 0.265 213 E C 0.551 177.162 176.600 0.017 0.000 1.168 213 E CA -0.563 55.849 56.400 0.020 0.000 1.033 213 E CB -0.154 29.556 29.700 0.018 0.000 1.095 213 E HN 0.926 nan 8.360 nan 0.000 0.436 214 R N 0.748 121.259 120.500 0.017 0.000 1.620 214 R HA 0.049 4.390 4.340 0.001 0.000 0.033 214 R C 0.319 176.628 176.300 0.014 0.000 0.788 214 R CA 0.133 56.242 56.100 0.016 0.000 3.210 214 R CB -0.787 29.522 30.300 0.015 0.000 0.770 214 R HN 0.647 nan 8.270 nan 0.000 0.569 215 G N 2.270 111.079 108.800 0.014 0.000 2.333 215 G HA2 0.217 4.178 3.960 0.001 0.000 0.330 215 G HA3 0.217 4.178 3.960 0.001 0.000 0.330 215 G C -0.438 174.464 174.900 0.003 0.000 1.465 215 G CA -0.600 44.504 45.100 0.007 0.000 0.996 215 G HN 0.500 nan 8.290 nan 0.000 0.655 216 I N -0.865 119.695 120.570 -0.017 0.000 3.298 216 I HA 0.092 4.263 4.170 0.001 0.000 0.327 216 I C 0.410 176.518 176.117 -0.015 0.000 1.247 216 I CA 0.648 61.925 61.300 -0.039 0.000 1.416 216 I CB 0.029 37.956 38.000 -0.123 0.000 1.360 216 I HN 0.664 nan 8.210 nan 0.000 0.507 217 E N 5.618 125.832 120.200 0.023 0.000 2.263 217 E HA 0.353 4.703 4.350 0.001 0.000 0.264 217 E C -0.932 175.704 176.600 0.059 0.000 0.923 217 E CA -0.852 55.566 56.400 0.031 0.000 0.802 217 E CB 1.709 31.430 29.700 0.035 0.000 1.228 217 E HN 0.611 nan 8.360 nan 0.000 0.417 218 D N 0.945 121.373 120.400 0.046 0.000 2.340 218 D HA 0.212 4.853 4.640 0.001 0.000 0.251 218 D C 0.485 176.819 176.300 0.057 0.000 1.080 218 D CA -0.254 53.783 54.000 0.062 0.000 0.971 218 D CB 1.949 42.769 40.800 0.035 0.000 1.137 218 D HN 0.190 nan 8.370 nan 0.000 0.475 219 V N -0.285 119.663 119.914 0.056 0.000 6.292 219 V HA 0.229 4.349 4.120 0.001 0.000 0.171 219 V C 0.580 176.680 176.094 0.010 0.000 1.422 219 V CA -0.126 62.194 62.300 0.033 0.000 1.121 219 V CB -0.140 31.703 31.823 0.033 0.000 2.044 219 V HN 0.644 nan 8.190 nan 0.000 0.328 220 E N 0.000 120.196 120.200 -0.006 0.000 2.725 220 E HA 0.000 4.350 4.350 0.001 0.000 0.291 220 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 220 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440