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 1eej_1_B DATA FIRST_RESID 1 DATA SEQUENCE DDAAIQQTLA KMGIKSSDIQ PAPVAGMKTV LTNSGVLYIT DDGKHIIQGP DATA SEQUENCE MYDVSGTAPV NVTNKMLLKQ LNALEKEMIV YKAPQEKHVI TVFTDITCGY DATA SEQUENCE CHKLHEQMAD YNALGITVRY LAFPRQGLDS DAEKEMKAIW cAKDKNKAFD DATA SEQUENCE DVMAGKSVAP AScDVDIADH YALGVQLGVS GTPAVVLSNG TLVPGYQPPK DATA SEQUENCE EMKEFLDEHQ KMTSGK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.009 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 D N 1.791 122.195 120.400 0.007 0.000 2.190 2 D HA -0.137 4.503 4.640 0.001 0.000 0.200 2 D C 2.033 178.334 176.300 0.002 0.000 0.992 2 D CA 1.617 55.620 54.000 0.004 0.000 0.854 2 D CB 0.172 40.974 40.800 0.003 0.000 0.936 2 D HN 0.524 nan 8.370 nan 0.000 0.462 3 A N 0.758 123.580 122.820 0.003 0.000 1.877 3 A HA -0.018 4.302 4.320 0.001 0.000 0.216 3 A C 2.306 179.890 177.584 0.000 0.000 1.186 3 A CA 2.166 54.204 52.037 0.001 0.000 0.620 3 A CB -0.869 18.132 19.000 0.002 0.000 0.822 3 A HN 0.241 nan 8.150 nan 0.000 0.443 4 A N -0.153 122.669 122.820 0.002 0.000 1.933 4 A HA -0.066 4.255 4.320 0.001 0.000 0.218 4 A C 2.115 179.699 177.584 -0.001 0.000 1.175 4 A CA 1.490 53.528 52.037 0.001 0.000 0.628 4 A CB -0.606 18.396 19.000 0.005 0.000 0.814 4 A HN 0.507 nan 8.150 nan 0.000 0.444 5 I N -0.692 119.879 120.570 0.001 0.000 2.226 5 I HA -0.307 3.863 4.170 0.001 0.000 0.245 5 I C 2.752 178.865 176.117 -0.007 0.000 1.100 5 I CA 1.512 62.811 61.300 -0.002 0.000 1.374 5 I CB -0.434 37.565 38.000 -0.000 0.000 1.057 5 I HN 0.437 nan 8.210 nan 0.000 0.413 6 Q N 0.103 119.899 119.800 -0.006 0.000 2.167 6 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 6 Q C 2.279 178.274 176.000 -0.008 0.000 0.970 6 Q CA 1.005 56.804 55.803 -0.008 0.000 0.855 6 Q CB 0.011 28.745 28.738 -0.006 0.000 0.911 6 Q HN 0.515 nan 8.270 nan 0.000 0.438 7 Q N -0.346 119.450 119.800 -0.007 0.000 2.079 7 Q HA -0.096 4.245 4.340 0.001 0.000 0.200 7 Q C 2.098 178.092 176.000 -0.011 0.000 0.974 7 Q CA 1.479 57.278 55.803 -0.008 0.000 0.840 7 Q CB -0.527 28.206 28.738 -0.007 0.000 0.898 7 Q HN 0.344 nan 8.270 nan 0.000 0.430 8 T N 2.303 116.850 114.554 -0.013 0.000 2.708 8 T HA -0.071 4.280 4.350 0.001 0.000 0.266 8 T C 2.109 176.800 174.700 -0.015 0.000 1.037 8 T CA 0.891 62.981 62.100 -0.017 0.000 1.146 8 T CB -0.272 68.585 68.868 -0.020 0.000 0.865 8 T HN 0.154 nan 8.240 nan 0.000 0.435 9 L N 0.745 121.960 121.223 -0.014 0.000 2.083 9 L HA -0.113 4.228 4.340 0.001 0.000 0.209 9 L C 3.061 179.923 176.870 -0.012 0.000 1.083 9 L CA 1.202 56.034 54.840 -0.014 0.000 0.752 9 L CB -0.754 41.296 42.059 -0.016 0.000 0.899 9 L HN 0.252 nan 8.230 nan 0.000 0.433 10 A N -0.121 122.693 122.820 -0.011 0.000 1.877 10 A HA -0.191 4.130 4.320 0.001 0.000 0.216 10 A C 2.293 179.871 177.584 -0.010 0.000 1.186 10 A CA 1.437 53.468 52.037 -0.010 0.000 0.620 10 A CB -0.321 18.674 19.000 -0.009 0.000 0.822 10 A HN 0.182 nan 8.150 nan 0.000 0.443 11 K N -0.604 119.789 120.400 -0.011 0.000 2.211 11 K HA -0.039 4.282 4.320 0.001 0.000 0.204 11 K C 1.623 178.216 176.600 -0.011 0.000 1.047 11 K CA 1.375 57.655 56.287 -0.011 0.000 0.935 11 K CB -0.379 32.113 32.500 -0.013 0.000 0.728 11 K HN 0.632 nan 8.250 nan 0.000 0.452 12 M N -1.023 118.570 119.600 -0.011 0.000 2.495 12 M HA 0.099 4.579 4.480 0.001 0.000 0.237 12 M C 0.784 177.078 176.300 -0.009 0.000 1.131 12 M CA 0.530 55.824 55.300 -0.010 0.000 1.032 12 M CB 0.500 33.093 32.600 -0.011 0.000 1.513 12 M HN 0.280 nan 8.290 nan 0.000 0.488 13 G N 2.037 110.831 108.800 -0.009 0.000 2.143 13 G HA2 -0.242 3.718 3.960 0.001 0.000 0.248 13 G HA3 -0.242 3.718 3.960 0.001 0.000 0.248 13 G C 0.003 174.897 174.900 -0.009 0.000 0.991 13 G CA -0.152 44.943 45.100 -0.008 0.000 0.689 13 G HN 0.466 nan 8.290 nan 0.000 0.522 14 I N -0.001 120.563 120.570 -0.010 0.000 2.385 14 I HA 0.498 4.668 4.170 0.001 0.000 0.294 14 I C 0.275 176.384 176.117 -0.013 0.000 0.988 14 I CA -0.922 60.371 61.300 -0.012 0.000 1.265 14 I CB 1.737 39.728 38.000 -0.015 0.000 1.388 14 I HN 0.002 nan 8.210 nan 0.000 0.480 15 K N 5.076 125.469 120.400 -0.013 0.000 2.274 15 K HA 0.421 4.741 4.320 0.001 0.000 0.262 15 K C -0.462 176.129 176.600 -0.015 0.000 0.961 15 K CA -0.437 55.843 56.287 -0.012 0.000 0.833 15 K CB 1.305 33.800 32.500 -0.008 0.000 1.102 15 K HN 0.665 nan 8.250 nan 0.000 0.436 16 S N 1.623 117.313 115.700 -0.016 0.000 2.654 16 S HA 0.429 4.899 4.470 0.001 0.000 0.283 16 S C 0.403 174.995 174.600 -0.013 0.000 1.180 16 S CA -0.088 58.100 58.200 -0.020 0.000 1.021 16 S CB 1.553 64.739 63.200 -0.024 0.000 1.018 16 S HN 0.677 nan 8.310 nan 0.000 0.532 17 S N -0.689 115.002 115.700 -0.014 0.000 2.628 17 S HA 0.312 4.782 4.470 0.001 0.000 0.246 17 S C -0.559 174.038 174.600 -0.005 0.000 1.062 17 S CA -0.142 58.055 58.200 -0.005 0.000 1.028 17 S CB -0.029 63.172 63.200 0.002 0.000 0.985 17 S HN 0.744 nan 8.310 nan 0.000 0.551 18 D N 0.113 120.504 120.400 -0.014 0.000 2.937 18 D HA 0.535 5.176 4.640 0.001 0.000 0.215 18 D C -1.714 174.571 176.300 -0.025 0.000 1.274 18 D CA -0.249 53.743 54.000 -0.013 0.000 0.869 18 D CB 1.635 42.430 40.800 -0.009 0.000 1.675 18 D HN 0.292 nan 8.370 nan 0.000 0.538 19 I N 2.748 123.308 120.570 -0.017 0.000 2.533 19 I HA 0.388 4.558 4.170 0.001 0.000 0.290 19 I C -0.522 175.590 176.117 -0.008 0.000 1.056 19 I CA -0.730 60.559 61.300 -0.020 0.000 1.057 19 I CB 1.911 39.902 38.000 -0.014 0.000 1.240 19 I HN 0.127 nan 8.210 nan 0.000 0.423 20 Q N 5.458 125.255 119.800 -0.006 0.000 2.456 20 Q HA 0.509 4.850 4.340 0.001 0.000 0.283 20 Q C -2.681 173.332 176.000 0.021 0.000 1.084 20 Q CA -2.101 53.707 55.803 0.009 0.000 0.801 20 Q CB 2.611 31.356 28.738 0.011 0.000 1.434 20 Q HN 0.222 nan 8.270 nan 0.000 0.419 21 P HA 0.146 nan 4.420 nan 0.000 0.271 21 P C -1.032 176.299 177.300 0.051 0.000 1.220 21 P CA 0.205 63.327 63.100 0.035 0.000 0.768 21 P CB 0.603 32.319 31.700 0.027 0.000 0.848 22 A N 5.969 128.832 122.820 0.072 0.000 2.287 22 A HA 0.413 4.734 4.320 0.001 0.000 0.273 22 A C -1.422 176.196 177.584 0.057 0.000 1.091 22 A CA -1.112 50.985 52.037 0.099 0.000 0.817 22 A CB -0.703 18.392 19.000 0.159 0.000 1.069 22 A HN 0.406 nan 8.150 nan 0.000 0.492 23 P HA 0.027 nan 4.420 nan 0.000 0.230 23 P C -0.285 177.021 177.300 0.010 0.000 1.158 23 P CA 0.610 63.722 63.100 0.020 0.000 0.769 23 P CB 0.034 31.739 31.700 0.009 0.000 0.807 24 V N 0.711 120.631 119.914 0.010 0.000 2.407 24 V HA 0.447 4.567 4.120 0.001 0.000 0.278 24 V C 0.652 176.755 176.094 0.015 0.000 1.037 24 V CA -1.480 60.821 62.300 0.002 0.000 0.900 24 V CB 0.551 32.364 31.823 -0.016 0.000 0.983 24 V HN 0.052 nan 8.190 nan 0.000 0.459 25 A N 4.148 126.974 122.820 0.009 0.000 2.565 25 A HA 0.448 4.768 4.320 0.001 0.000 0.237 25 A C 1.587 179.181 177.584 0.017 0.000 1.053 25 A CA 0.748 52.793 52.037 0.012 0.000 0.755 25 A CB -0.519 18.485 19.000 0.007 0.000 0.980 25 A HN 2.244 nan 8.150 nan 0.000 0.506 26 G N 0.906 109.719 108.800 0.022 0.000 2.168 26 G HA2 -0.237 3.723 3.960 0.001 0.000 0.263 26 G HA3 -0.237 3.723 3.960 0.001 0.000 0.263 26 G C 0.128 175.052 174.900 0.040 0.000 0.977 26 G CA 0.910 46.026 45.100 0.027 0.000 0.659 26 G HN 0.810 nan 8.290 nan 0.000 0.533 27 M N -1.008 118.621 119.600 0.048 0.000 2.690 27 M HA 0.626 5.106 4.480 0.001 0.000 0.302 27 M C -0.247 176.101 176.300 0.079 0.000 1.234 27 M CA -0.709 54.635 55.300 0.072 0.000 0.853 27 M CB 2.346 35.000 32.600 0.090 0.000 1.748 27 M HN 0.036 nan 8.290 nan 0.000 0.469 28 K N 0.497 120.952 120.400 0.092 0.000 2.469 28 K HA 0.526 4.847 4.320 0.001 0.000 0.254 28 K C -1.322 175.315 176.600 0.061 0.000 0.939 28 K CA -0.812 55.516 56.287 0.069 0.000 0.812 28 K CB 2.431 34.950 32.500 0.032 0.000 1.301 28 K HN 0.530 nan 8.250 nan 0.000 0.433 29 T N 1.620 116.191 114.554 0.027 0.000 2.743 29 T HA 0.298 4.648 4.350 0.001 0.000 0.293 29 T C -0.386 174.227 174.700 -0.146 0.000 0.945 29 T CA -0.533 61.498 62.100 -0.114 0.000 1.030 29 T CB 0.609 69.471 68.868 -0.011 0.000 0.912 29 T HN 0.193 nan 8.240 nan 0.000 0.483 30 V N 5.011 124.785 119.914 -0.234 0.000 2.407 30 V HA 0.384 4.504 4.120 0.001 0.000 0.291 30 V C -0.312 175.687 176.094 -0.159 0.000 1.018 30 V CA -1.038 61.172 62.300 -0.149 0.000 0.842 30 V CB 1.506 33.263 31.823 -0.109 0.000 0.996 30 V HN 0.688 nan 8.190 nan 0.000 0.426 31 L N 6.276 127.437 121.223 -0.104 0.000 2.281 31 L HA 0.759 5.099 4.340 0.001 0.000 0.285 31 L C 0.442 177.276 176.870 -0.060 0.000 1.074 31 L CA 0.947 55.737 54.840 -0.083 0.000 0.817 31 L CB 1.094 43.122 42.059 -0.052 0.000 1.168 31 L HN 0.959 nan 8.230 nan 0.000 0.434 32 T N 0.674 115.193 114.554 -0.059 0.000 2.864 32 T HA 0.374 4.724 4.350 0.001 0.000 0.289 32 T C 0.670 175.353 174.700 -0.030 0.000 1.082 32 T CA -0.316 61.760 62.100 -0.040 0.000 1.009 32 T CB 1.009 69.852 68.868 -0.043 0.000 1.234 32 T HN 0.597 nan 8.240 nan 0.000 0.526 33 N N -0.029 118.659 118.700 -0.020 0.000 2.521 33 N HA 0.032 4.772 4.740 0.001 0.000 0.188 33 N C 0.693 176.194 175.510 -0.015 0.000 1.146 33 N CA -0.025 53.017 53.050 -0.013 0.000 0.893 33 N CB -0.190 38.293 38.487 -0.005 0.000 0.975 33 N HN 0.419 nan 8.380 nan 0.000 0.451 34 S N -1.023 114.664 115.700 -0.021 0.000 2.650 34 S HA 0.507 4.977 4.470 0.001 0.000 0.240 34 S C 0.602 175.186 174.600 -0.027 0.000 1.007 34 S CA -0.027 58.161 58.200 -0.020 0.000 0.984 34 S CB 0.424 63.614 63.200 -0.017 0.000 0.910 34 S HN 0.841 nan 8.310 nan 0.000 0.509 35 G N 0.842 109.621 108.800 -0.036 0.000 2.566 35 G HA2 -0.134 3.826 3.960 0.001 0.000 0.599 35 G HA3 -0.134 3.826 3.960 0.001 0.000 0.599 35 G C -0.834 174.020 174.900 -0.077 0.000 1.292 35 G CA -0.890 44.183 45.100 -0.046 0.000 0.922 35 G HN 0.238 nan 8.290 nan 0.000 0.514 36 V N 1.155 121.009 119.914 -0.100 0.000 2.455 36 V HA 0.518 4.639 4.120 0.001 0.000 0.273 36 V C 0.957 176.880 176.094 -0.285 0.000 1.045 36 V CA 0.124 62.306 62.300 -0.196 0.000 0.976 36 V CB 0.490 32.194 31.823 -0.199 0.000 0.993 36 V HN 0.637 nan 8.190 nan 0.000 0.475 37 L N 4.986 125.997 121.223 -0.353 0.000 2.319 37 L HA 0.615 4.955 4.340 0.001 0.000 0.267 37 L C -1.232 175.288 176.870 -0.584 0.000 1.011 37 L CA -0.906 53.742 54.840 -0.320 0.000 0.818 37 L CB 1.947 43.930 42.059 -0.127 0.000 1.316 37 L HN 0.450 nan 8.230 nan 0.000 0.432 38 Y N 1.854 122.155 120.300 0.001 0.000 2.328 38 Y HA 0.597 5.147 4.550 0.001 0.000 0.333 38 Y C -0.160 175.751 175.900 0.020 0.000 0.958 38 Y CA -0.421 57.683 58.100 0.005 0.000 1.167 38 Y CB 1.292 39.752 38.460 0.001 0.000 1.151 38 Y HN 0.238 nan 8.280 nan 0.000 0.470 39 I N 2.726 123.355 120.570 0.097 0.000 2.569 39 I HA 0.378 4.548 4.170 0.001 0.000 0.296 39 I C 0.005 176.175 176.117 0.089 0.000 1.028 39 I CA -1.130 60.218 61.300 0.082 0.000 1.082 39 I CB 2.350 40.369 38.000 0.031 0.000 1.264 39 I HN 0.551 nan 8.210 nan 0.000 0.429 40 T N -0.717 113.899 114.554 0.103 0.000 2.898 40 T HA 0.074 4.425 4.350 0.001 0.000 0.301 40 T C 0.726 175.467 174.700 0.067 0.000 1.049 40 T CA -0.586 61.569 62.100 0.092 0.000 1.095 40 T CB 0.900 69.844 68.868 0.128 0.000 0.976 40 T HN 0.495 nan 8.240 nan 0.000 0.539 41 D N 1.409 121.841 120.400 0.054 0.000 2.228 41 D HA -0.131 4.509 4.640 0.001 0.000 0.203 41 D C 1.502 177.824 176.300 0.036 0.000 0.988 41 D CA 1.646 55.670 54.000 0.039 0.000 0.864 41 D CB -0.266 40.553 40.800 0.033 0.000 0.928 41 D HN 0.890 nan 8.370 nan 0.000 0.469 42 D N -1.132 119.295 120.400 0.046 0.000 2.340 42 D HA 0.122 4.762 4.640 0.001 0.000 0.220 42 D C 1.504 177.820 176.300 0.026 0.000 1.039 42 D CA 0.710 54.732 54.000 0.037 0.000 0.866 42 D CB -0.363 40.465 40.800 0.047 0.000 0.913 42 D HN 0.152 nan 8.370 nan 0.000 0.523 43 G N 0.656 109.474 108.800 0.030 0.000 2.179 43 G HA2 -0.384 3.577 3.960 0.001 0.000 0.257 43 G HA3 -0.384 3.577 3.960 0.001 0.000 0.257 43 G C 0.922 175.812 174.900 -0.015 0.000 1.010 43 G CA 0.634 45.741 45.100 0.011 0.000 0.736 43 G HN 0.466 nan 8.290 nan 0.000 0.513 44 K N -0.932 119.458 120.400 -0.017 0.000 2.352 44 K HA 0.161 4.481 4.320 0.001 0.000 0.194 44 K C 0.315 176.689 176.600 -0.378 0.000 1.038 44 K CA 0.439 56.632 56.287 -0.158 0.000 1.023 44 K CB 0.495 32.910 32.500 -0.141 0.000 0.840 44 K HN 0.640 nan 8.250 nan 0.000 0.519 45 H N -0.529 118.552 119.070 0.019 0.000 2.679 45 H HA 0.433 4.990 4.556 0.000 0.000 0.360 45 H C -1.061 174.285 175.328 0.031 0.000 1.105 45 H CA -0.507 55.555 56.048 0.024 0.000 1.196 45 H CB 1.955 31.732 29.762 0.025 0.000 1.636 45 H HN -0.119 nan 8.280 nan 0.000 0.531 46 I N 3.977 124.627 120.570 0.135 0.000 2.498 46 I HA 0.356 4.526 4.170 0.001 0.000 0.290 46 I C -0.663 175.524 176.117 0.116 0.000 1.032 46 I CA -0.556 60.805 61.300 0.101 0.000 1.073 46 I CB 1.788 39.818 38.000 0.050 0.000 1.251 46 I HN 0.388 nan 8.210 nan 0.000 0.426 47 I N 5.623 126.279 120.570 0.142 0.000 2.406 47 I HA 0.227 4.398 4.170 0.001 0.000 0.290 47 I C 1.018 177.243 176.117 0.181 0.000 0.999 47 I CA -0.675 60.712 61.300 0.145 0.000 1.124 47 I CB 1.808 39.890 38.000 0.137 0.000 1.289 47 I HN 0.611 nan 8.210 nan 0.000 0.441 48 Q N 4.128 124.005 119.800 0.128 0.000 2.045 48 Q HA -0.057 4.283 4.340 0.001 0.000 0.206 48 Q C 1.196 177.310 176.000 0.189 0.000 0.991 48 Q CA 1.571 57.445 55.803 0.118 0.000 0.851 48 Q CB -0.191 28.594 28.738 0.079 0.000 0.911 48 Q HN 1.026 nan 8.270 nan 0.000 0.418 49 G N 1.098 110.018 108.800 0.199 0.000 2.698 49 G HA2 -0.174 3.786 3.960 0.001 0.000 0.225 49 G HA3 -0.174 3.786 3.960 0.001 0.000 0.225 49 G C -2.296 172.677 174.900 0.122 0.000 1.345 49 G CA -0.308 44.920 45.100 0.212 0.000 0.871 49 G HN 0.247 nan 8.290 nan 0.000 0.540 50 P HA 0.389 nan 4.420 nan 0.000 0.271 50 P C -0.138 176.990 177.300 -0.287 0.000 1.244 50 P CA -0.249 62.819 63.100 -0.053 0.000 0.793 50 P CB 0.608 32.145 31.700 -0.270 0.000 0.984 51 M N 1.471 120.779 119.600 -0.486 0.000 2.300 51 M HA 0.369 4.849 4.480 0.001 0.000 0.348 51 M C -1.585 174.417 176.300 -0.496 0.000 1.151 51 M CA -0.676 54.277 55.300 -0.578 0.000 1.046 51 M CB 0.803 32.807 32.600 -0.993 0.000 1.647 51 M HN 0.244 nan 8.290 nan 0.000 0.451 52 Y N 1.923 122.151 120.300 -0.120 0.000 2.376 52 Y HA 0.333 4.884 4.550 0.000 0.000 0.340 52 Y C -0.295 175.570 175.900 -0.059 0.000 0.965 52 Y CA -0.940 57.124 58.100 -0.061 0.000 1.078 52 Y CB 1.235 39.671 38.460 -0.040 0.000 1.193 52 Y HN 0.551 nan 8.280 nan 0.000 0.452 53 D N 3.014 123.475 120.400 0.102 0.000 2.316 53 D HA 0.190 4.830 4.640 0.001 0.000 0.245 53 D C 0.129 176.468 176.300 0.065 0.000 1.171 53 D CA -0.048 53.983 54.000 0.053 0.000 0.856 53 D CB 1.526 42.345 40.800 0.031 0.000 1.090 53 D HN 0.487 nan 8.370 nan 0.000 0.476 54 V N 1.748 121.688 119.914 0.042 0.000 3.043 54 V HA 0.280 4.401 4.120 0.001 0.000 0.357 54 V C 0.196 176.296 176.094 0.010 0.000 1.372 54 V CA -0.341 61.972 62.300 0.023 0.000 1.214 54 V CB -0.583 31.243 31.823 0.005 0.000 1.224 54 V HN 0.466 nan 8.190 nan 0.000 0.507 55 S N -0.465 115.243 115.700 0.012 0.000 2.252 55 S HA 0.888 5.358 4.470 0.001 0.000 0.187 55 S C 0.070 174.675 174.600 0.008 0.000 1.587 55 S CA 0.179 58.383 58.200 0.006 0.000 1.215 55 S CB 0.822 64.025 63.200 0.004 0.000 1.085 55 S HN 1.331 nan 8.310 nan 0.000 0.466 56 G N 1.403 110.208 108.800 0.008 0.000 2.356 56 G HA2 0.350 4.310 3.960 0.001 0.000 0.281 56 G HA3 0.350 4.310 3.960 0.001 0.000 0.281 56 G C 0.417 175.321 174.900 0.006 0.000 1.246 56 G CA 0.050 45.155 45.100 0.008 0.000 0.889 56 G HN 0.710 nan 8.290 nan 0.000 0.486 57 T N -1.691 112.867 114.554 0.006 0.000 3.007 57 T HA 0.486 4.837 4.350 0.001 0.000 0.270 57 T C 0.902 175.604 174.700 0.004 0.000 1.107 57 T CA 2.108 64.211 62.100 0.004 0.000 1.118 57 T CB -0.134 68.736 68.868 0.003 0.000 0.889 57 T HN 2.203 nan 8.240 nan 0.000 0.506 58 A N 0.656 123.482 122.820 0.010 0.000 2.567 58 A HA 0.606 4.927 4.320 0.001 0.000 0.291 58 A C -3.245 174.355 177.584 0.026 0.000 1.048 58 A CA -1.646 50.398 52.037 0.012 0.000 0.661 58 A CB 0.129 19.136 19.000 0.012 0.000 1.288 58 A HN 0.085 nan 8.150 nan 0.000 0.424 59 P HA 0.346 nan 4.420 nan 0.000 0.264 59 P C -0.789 176.575 177.300 0.107 0.000 1.229 59 P CA 0.195 63.329 63.100 0.058 0.000 0.780 59 P CB 0.540 32.251 31.700 0.018 0.000 0.808 60 V N 4.411 124.397 119.914 0.120 0.000 2.398 60 V HA 0.239 4.360 4.120 0.001 0.000 0.286 60 V C 0.514 176.676 176.094 0.114 0.000 1.026 60 V CA -0.730 61.633 62.300 0.105 0.000 0.868 60 V CB 1.533 33.390 31.823 0.057 0.000 0.982 60 V HN 0.487 nan 8.190 nan 0.000 0.443 61 N N 4.084 122.831 118.700 0.078 0.000 2.402 61 N HA 0.109 4.849 4.740 0.001 0.000 0.252 61 N C 0.824 176.279 175.510 -0.091 0.000 1.118 61 N CA 0.053 53.039 53.050 -0.108 0.000 0.945 61 N CB 1.771 40.218 38.487 -0.068 0.000 1.147 61 N HN 0.424 nan 8.380 nan 0.000 0.495 62 V N 3.340 123.185 119.914 -0.116 0.000 2.490 62 V HA -0.182 3.938 4.120 0.001 0.000 0.250 62 V C 2.119 178.241 176.094 0.048 0.000 1.061 62 V CA 1.658 63.954 62.300 -0.006 0.000 1.064 62 V CB -0.615 31.219 31.823 0.019 0.000 0.670 62 V HN 0.639 nan 8.190 nan 0.000 0.461 63 T N 0.392 114.962 114.554 0.028 0.000 2.737 63 T HA -0.145 4.206 4.350 0.001 0.000 0.265 63 T C 1.862 176.562 174.700 0.000 0.000 1.038 63 T CA 1.562 63.687 62.100 0.041 0.000 1.144 63 T CB -0.344 68.536 68.868 0.021 0.000 0.866 63 T HN 0.456 nan 8.240 nan 0.000 0.434 64 N N 1.081 119.771 118.700 -0.016 0.000 2.166 64 N HA -0.065 4.675 4.740 0.001 0.000 0.186 64 N C 1.791 177.310 175.510 0.015 0.000 1.019 64 N CA 0.938 53.990 53.050 0.004 0.000 0.856 64 N CB -0.231 38.264 38.487 0.012 0.000 0.993 64 N HN 0.425 nan 8.380 nan 0.000 0.426 65 K N 0.296 120.705 120.400 0.015 0.000 2.097 65 K HA -0.065 4.255 4.320 0.001 0.000 0.205 65 K C 1.994 178.607 176.600 0.021 0.000 1.050 65 K CA 0.888 57.188 56.287 0.022 0.000 0.938 65 K CB -0.050 32.465 32.500 0.024 0.000 0.718 65 K HN -0.046 nan 8.250 nan 0.000 0.442 66 M N 1.043 120.654 119.600 0.018 0.000 2.117 66 M HA -0.096 4.385 4.480 0.001 0.000 0.262 66 M C 1.558 177.862 176.300 0.006 0.000 1.065 66 M CA 1.551 56.856 55.300 0.008 0.000 1.114 66 M CB -0.140 32.453 32.600 -0.012 0.000 1.361 66 M HN 0.189 nan 8.290 nan 0.000 0.408 67 L N -0.971 120.257 121.223 0.008 0.000 2.093 67 L HA -0.170 4.170 4.340 0.001 0.000 0.208 67 L C 2.226 179.115 176.870 0.032 0.000 1.085 67 L CA 0.892 55.742 54.840 0.017 0.000 0.755 67 L CB -0.755 41.313 42.059 0.015 0.000 0.904 67 L HN 0.335 nan 8.230 nan 0.000 0.435 68 L N -0.038 121.204 121.223 0.031 0.000 2.201 68 L HA -0.191 4.149 4.340 0.001 0.000 0.212 68 L C 2.627 179.514 176.870 0.029 0.000 1.105 68 L CA 1.022 55.882 54.840 0.035 0.000 0.775 68 L CB -0.478 41.600 42.059 0.032 0.000 0.913 68 L HN 0.291 nan 8.230 nan 0.000 0.440 69 K N -0.135 120.280 120.400 0.024 0.000 2.097 69 K HA -0.178 4.143 4.320 0.001 0.000 0.205 69 K C 2.158 178.772 176.600 0.024 0.000 1.050 69 K CA 0.987 57.287 56.287 0.021 0.000 0.938 69 K CB 0.179 32.689 32.500 0.017 0.000 0.718 69 K HN 0.238 nan 8.250 nan 0.000 0.442 70 Q N 0.694 120.511 119.800 0.028 0.000 2.079 70 Q HA -0.150 4.190 4.340 0.001 0.000 0.200 70 Q C 2.148 178.172 176.000 0.040 0.000 0.974 70 Q CA 0.871 56.695 55.803 0.036 0.000 0.840 70 Q CB -0.439 28.324 28.738 0.042 0.000 0.898 70 Q HN 0.280 nan 8.270 nan 0.000 0.430 71 L N 2.068 123.317 121.223 0.043 0.000 2.083 71 L HA -0.134 4.206 4.340 0.001 0.000 0.209 71 L C 2.002 178.878 176.870 0.010 0.000 1.083 71 L CA 1.704 56.563 54.840 0.032 0.000 0.752 71 L CB -0.795 41.289 42.059 0.042 0.000 0.899 71 L HN 0.278 nan 8.230 nan 0.000 0.433 72 N N -0.154 118.555 118.700 0.015 0.000 2.120 72 N HA -0.208 4.533 4.740 0.001 0.000 0.188 72 N C 1.727 177.245 175.510 0.013 0.000 1.024 72 N CA 1.484 54.540 53.050 0.011 0.000 0.852 72 N CB 0.027 38.523 38.487 0.014 0.000 1.003 72 N HN 0.470 nan 8.380 nan 0.000 0.424 73 A N 1.026 123.858 122.820 0.020 0.000 2.067 73 A HA 0.004 4.324 4.320 0.001 0.000 0.219 73 A C 2.156 179.758 177.584 0.031 0.000 1.158 73 A CA 0.583 52.636 52.037 0.026 0.000 0.661 73 A CB -0.377 18.642 19.000 0.031 0.000 0.801 73 A HN 0.367 nan 8.150 nan 0.000 0.452 74 L N -0.549 120.685 121.223 0.019 0.000 2.591 74 L HA 0.005 4.345 4.340 0.001 0.000 0.228 74 L C 1.904 178.771 176.870 -0.004 0.000 1.133 74 L CA 0.114 54.956 54.840 0.004 0.000 0.880 74 L CB -0.267 41.757 42.059 -0.057 0.000 1.033 74 L HN 0.460 nan 8.230 nan 0.000 0.450 75 E N 1.177 121.378 120.200 0.002 0.000 2.118 75 E HA -0.257 4.094 4.350 0.001 0.000 0.195 75 E C 1.872 178.486 176.600 0.024 0.000 0.992 75 E CA 1.343 57.744 56.400 0.001 0.000 0.804 75 E CB -0.017 29.682 29.700 -0.002 0.000 0.741 75 E HN 0.572 nan 8.360 nan 0.000 0.458 76 K N 0.766 121.190 120.400 0.040 0.000 2.442 76 K HA -0.102 4.219 4.320 0.001 0.000 0.198 76 K C 1.177 177.838 176.600 0.100 0.000 1.042 76 K CA 1.180 57.500 56.287 0.055 0.000 0.958 76 K CB 0.104 32.636 32.500 0.053 0.000 0.766 76 K HN 0.071 nan 8.250 nan 0.000 0.474 77 E N 0.411 120.695 120.200 0.139 0.000 2.501 77 E HA 0.188 4.539 4.350 0.001 0.000 0.201 77 E C -0.255 176.573 176.600 0.380 0.000 1.016 77 E CA -0.318 56.254 56.400 0.286 0.000 0.920 77 E CB 0.351 30.269 29.700 0.363 0.000 1.023 77 E HN 0.297 nan 8.360 nan 0.000 0.474 78 M N 1.217 120.930 119.600 0.188 0.000 2.250 78 M HA 0.295 4.776 4.480 0.001 0.000 0.344 78 M C -0.021 176.318 176.300 0.064 0.000 1.150 78 M CA -0.114 55.294 55.300 0.180 0.000 1.147 78 M CB 1.342 33.967 32.600 0.041 0.000 1.498 78 M HN -0.098 nan 8.290 nan 0.000 0.461 79 I N 2.853 123.435 120.570 0.021 0.000 2.304 79 I HA 0.250 4.421 4.170 0.001 0.000 0.291 79 I C -0.689 175.336 176.117 -0.153 0.000 1.018 79 I CA -0.707 60.479 61.300 -0.190 0.000 1.260 79 I CB 0.805 38.596 38.000 -0.349 0.000 1.390 79 I HN 0.305 nan 8.210 nan 0.000 0.475 80 V N 7.443 127.206 119.914 -0.250 0.000 2.394 80 V HA 0.243 4.363 4.120 0.001 0.000 0.282 80 V C -0.796 175.075 176.094 -0.372 0.000 1.031 80 V CA -0.539 61.627 62.300 -0.224 0.000 0.881 80 V CB 1.035 32.770 31.823 -0.148 0.000 0.982 80 V HN 0.412 nan 8.190 nan 0.000 0.451 81 Y N 3.748 123.945 120.300 -0.171 0.000 2.712 81 Y HA 0.390 4.940 4.550 0.000 0.000 0.328 81 Y C 0.473 176.317 175.900 -0.094 0.000 0.995 81 Y CA -0.553 57.475 58.100 -0.119 0.000 1.283 81 Y CB 1.141 39.518 38.460 -0.138 0.000 1.092 81 Y HN 0.514 nan 8.280 nan 0.000 0.519 82 K N 2.226 122.630 120.400 0.007 0.000 2.298 82 K HA 0.651 4.971 4.320 0.001 0.000 0.280 82 K C -0.056 176.562 176.600 0.030 0.000 1.032 82 K CA -0.372 55.918 56.287 0.005 0.000 0.958 82 K CB 0.641 33.128 32.500 -0.022 0.000 0.978 82 K HN 0.703 nan 8.250 nan 0.000 0.472 83 A N 5.876 128.713 122.820 0.030 0.000 2.388 83 A HA 0.247 4.567 4.320 0.001 0.000 0.257 83 A C -1.838 175.757 177.584 0.019 0.000 1.095 83 A CA -1.443 50.615 52.037 0.036 0.000 0.791 83 A CB 0.254 19.279 19.000 0.042 0.000 1.029 83 A HN 0.698 nan 8.150 nan 0.000 0.489 84 P HA -0.168 nan 4.420 nan 0.000 0.217 84 P C -0.093 177.208 177.300 0.002 0.000 1.162 84 P CA 1.527 64.633 63.100 0.010 0.000 0.901 84 P CB 0.138 31.845 31.700 0.012 0.000 0.793 85 Q N -0.836 118.965 119.800 0.001 0.000 2.454 85 Q HA 0.234 4.574 4.340 0.001 0.000 0.255 85 Q C -0.636 175.355 176.000 -0.014 0.000 1.034 85 Q CA -0.190 55.608 55.803 -0.009 0.000 0.736 85 Q CB 1.040 29.772 28.738 -0.010 0.000 1.210 85 Q HN 0.114 nan 8.270 nan 0.000 0.500 86 E N 2.746 122.935 120.200 -0.019 0.000 2.328 86 E HA -0.030 4.321 4.350 0.001 0.000 0.265 86 E C 0.147 176.708 176.600 -0.064 0.000 1.057 86 E CA 0.213 56.598 56.400 -0.025 0.000 0.916 86 E CB 0.543 30.231 29.700 -0.020 0.000 0.993 86 E HN 0.316 nan 8.360 nan 0.000 0.446 87 K N 2.940 123.281 120.400 -0.097 0.000 2.387 87 K HA 0.161 4.481 4.320 0.001 0.000 0.197 87 K C 0.059 176.376 176.600 -0.471 0.000 1.127 87 K CA 0.453 56.581 56.287 -0.266 0.000 0.950 87 K CB 0.556 32.892 32.500 -0.273 0.000 1.017 87 K HN 0.528 nan 8.250 nan 0.000 0.519 88 H N -0.603 118.475 119.070 0.014 0.000 2.930 88 H HA 0.416 4.973 4.556 0.001 0.000 0.371 88 H C -1.061 174.267 175.328 -0.000 0.000 1.169 88 H CA -0.757 55.299 56.048 0.014 0.000 1.157 88 H CB 2.337 32.114 29.762 0.026 0.000 1.789 88 H HN -0.331 nan 8.280 nan 0.000 0.547 89 V N 4.350 124.340 119.914 0.128 0.000 2.483 89 V HA 0.353 4.473 4.120 0.001 0.000 0.297 89 V C 0.209 176.315 176.094 0.020 0.000 1.027 89 V CA -0.673 61.654 62.300 0.044 0.000 0.855 89 V CB 1.613 33.447 31.823 0.018 0.000 0.995 89 V HN 0.571 nan 8.190 nan 0.000 0.424 90 I N 1.219 121.772 120.570 -0.028 0.000 2.646 90 I HA 0.798 4.968 4.170 0.001 0.000 0.299 90 I C -0.301 175.758 176.117 -0.096 0.000 1.036 90 I CA -0.428 60.837 61.300 -0.058 0.000 1.074 90 I CB 2.585 40.536 38.000 -0.082 0.000 1.258 90 I HN 0.407 nan 8.210 nan 0.000 0.430 91 T N 4.595 119.091 114.554 -0.096 0.000 2.758 91 T HA 0.549 4.900 4.350 0.001 0.000 0.285 91 T C -0.305 174.301 174.700 -0.156 0.000 0.981 91 T CA -0.440 61.572 62.100 -0.146 0.000 0.965 91 T CB 1.599 70.368 68.868 -0.165 0.000 0.927 91 T HN 0.417 nan 8.240 nan 0.000 0.448 92 V N 4.230 124.065 119.914 -0.131 0.000 2.409 92 V HA 0.439 4.560 4.120 0.001 0.000 0.291 92 V C -0.649 175.462 176.094 0.029 0.000 1.020 92 V CA -0.968 61.329 62.300 -0.004 0.000 0.848 92 V CB 1.022 32.908 31.823 0.105 0.000 0.990 92 V HN 0.793 nan 8.190 nan 0.000 0.430 93 F N 3.056 123.081 119.950 0.124 0.000 2.444 93 F HA 0.503 5.030 4.527 0.001 0.000 0.360 93 F C 0.810 176.715 175.800 0.176 0.000 1.106 93 F CA 0.449 58.534 58.000 0.143 0.000 1.170 93 F CB 1.355 40.337 39.000 -0.029 0.000 1.113 93 F HN 0.471 nan 8.300 nan 0.000 0.521 94 T N 2.478 117.256 114.554 0.374 0.000 2.916 94 T HA 0.363 4.713 4.350 0.001 0.000 0.292 94 T C -1.712 173.169 174.700 0.302 0.000 1.055 94 T CA -0.641 61.630 62.100 0.284 0.000 1.009 94 T CB 1.406 70.337 68.868 0.106 0.000 1.118 94 T HN 0.517 nan 8.240 nan 0.000 0.497 95 D N 2.232 122.772 120.400 0.233 0.000 2.696 95 D HA 0.241 4.882 4.640 0.001 0.000 0.251 95 D C 1.220 177.589 176.300 0.115 0.000 1.188 95 D CA -0.770 53.342 54.000 0.185 0.000 0.876 95 D CB 1.213 42.120 40.800 0.178 0.000 1.334 95 D HN 0.474 nan 8.370 nan 0.000 0.540 96 I N 1.564 122.189 120.570 0.091 0.000 3.083 96 I HA -0.013 4.158 4.170 0.001 0.000 0.273 96 I C 1.486 177.696 176.117 0.155 0.000 1.297 96 I CA 1.317 62.637 61.300 0.033 0.000 1.452 96 I CB -0.972 36.972 38.000 -0.093 0.000 1.078 96 I HN 0.360 nan 8.210 nan 0.000 0.484 97 T N -2.804 111.802 114.554 0.086 0.000 3.069 97 T HA 0.177 4.527 4.350 0.001 0.000 0.252 97 T C 0.728 175.375 174.700 -0.088 0.000 1.053 97 T CA 0.076 62.226 62.100 0.083 0.000 0.964 97 T CB -1.179 67.715 68.868 0.043 0.000 1.005 97 T HN 0.493 nan 8.240 nan 0.000 0.532 98 C N 2.248 121.426 119.300 -0.202 0.000 2.394 98 C HA 0.780 5.240 4.460 0.001 0.000 0.362 98 C C 2.312 176.918 174.990 -0.639 0.000 1.268 98 C CA -0.240 58.620 59.018 -0.262 0.000 1.828 98 C CB -0.384 27.329 27.740 -0.044 0.000 2.442 98 C HN 0.564 nan 8.230 nan 0.000 0.549 99 G N 3.257 111.769 108.800 -0.479 0.000 2.476 99 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 99 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 99 G C 0.989 175.676 174.900 -0.355 0.000 1.164 99 G CA 1.137 45.961 45.100 -0.460 0.000 0.768 99 G HN 0.879 nan 8.290 nan 0.000 0.560 100 Y N 0.333 120.510 120.300 -0.205 0.000 2.352 100 Y HA -0.066 4.484 4.550 0.001 0.000 0.292 100 Y C 3.049 178.886 175.900 -0.105 0.000 1.136 100 Y CA 0.451 58.414 58.100 -0.229 0.000 1.227 100 Y CB -0.439 37.925 38.460 -0.160 0.000 0.991 100 Y HN 0.239 nan 8.280 nan 0.000 0.545 101 C N -1.363 117.984 119.300 0.079 0.000 2.457 101 C HA -0.139 4.322 4.460 0.001 0.000 0.278 101 C C 2.444 177.575 174.990 0.236 0.000 1.309 101 C CA 0.887 60.003 59.018 0.163 0.000 1.735 101 C CB -1.305 26.498 27.740 0.105 0.000 1.992 101 C HN 0.610 nan 8.230 nan 0.000 0.493 102 H N 0.658 119.793 119.070 0.109 0.000 2.321 102 H HA -0.169 4.387 4.556 0.001 0.000 0.300 102 H C 2.409 177.817 175.328 0.133 0.000 1.087 102 H CA 1.441 57.547 56.048 0.096 0.000 1.319 102 H CB -0.018 29.752 29.762 0.014 0.000 1.379 102 H HN 0.429 nan 8.280 nan 0.000 0.501 103 K N 1.108 121.616 120.400 0.180 0.000 2.026 103 K HA -0.159 4.162 4.320 0.001 0.000 0.208 103 K C 2.266 179.022 176.600 0.260 0.000 1.048 103 K CA 1.073 57.426 56.287 0.110 0.000 0.929 103 K CB -0.206 32.224 32.500 -0.118 0.000 0.713 103 K HN 0.207 nan 8.250 nan 0.000 0.439 104 L N 0.424 121.868 121.223 0.367 0.000 2.012 104 L HA -0.263 4.077 4.340 0.001 0.000 0.210 104 L C 2.482 179.657 176.870 0.509 0.000 1.073 104 L CA 1.924 57.115 54.840 0.586 0.000 0.748 104 L CB -0.388 41.985 42.059 0.523 0.000 0.891 104 L HN 0.365 nan 8.230 nan 0.000 0.431 105 H N 0.077 119.359 119.070 0.353 0.000 2.387 105 H HA -0.170 4.387 4.556 0.001 0.000 0.299 105 H C 2.116 177.562 175.328 0.197 0.000 1.090 105 H CA 2.010 58.234 56.048 0.293 0.000 1.332 105 H CB 0.109 30.102 29.762 0.384 0.000 1.386 105 H HN 0.431 nan 8.280 nan 0.000 0.516 106 E N -0.208 120.103 120.200 0.186 0.000 2.265 106 E HA -0.160 4.190 4.350 0.001 0.000 0.196 106 E C 1.224 177.846 176.600 0.037 0.000 0.996 106 E CA 0.866 57.312 56.400 0.077 0.000 0.832 106 E CB 0.093 29.851 29.700 0.097 0.000 0.756 106 E HN 0.658 nan 8.360 nan 0.000 0.491 107 Q N -0.332 119.525 119.800 0.094 0.000 2.204 107 Q HA 0.102 4.443 4.340 0.001 0.000 0.209 107 Q C 1.393 177.410 176.000 0.027 0.000 0.861 107 Q CA -0.295 55.514 55.803 0.011 0.000 0.971 107 Q CB 0.277 28.984 28.738 -0.051 0.000 1.095 107 Q HN 0.148 nan 8.270 nan 0.000 0.486 108 M N 0.968 120.603 119.600 0.058 0.000 2.149 108 M HA -0.150 4.331 4.480 0.001 0.000 0.261 108 M C 1.915 178.242 176.300 0.044 0.000 1.064 108 M CA 1.739 57.078 55.300 0.064 0.000 1.102 108 M CB -0.278 32.150 32.600 -0.286 0.000 1.369 108 M HN 0.283 nan 8.290 nan 0.000 0.408 109 A N -0.447 122.365 122.820 -0.013 0.000 1.933 109 A HA -0.200 4.120 4.320 0.001 0.000 0.218 109 A C 1.720 179.301 177.584 -0.005 0.000 1.175 109 A CA 2.281 54.319 52.037 0.001 0.000 0.628 109 A CB -1.164 17.831 19.000 -0.009 0.000 0.814 109 A HN 0.627 nan 8.150 nan 0.000 0.444 110 D N -1.574 118.790 120.400 -0.060 0.000 2.103 110 D HA -0.102 4.538 4.640 0.001 0.000 0.199 110 D C 1.582 177.825 176.300 -0.095 0.000 0.978 110 D CA 1.350 55.280 54.000 -0.116 0.000 0.829 110 D CB -0.348 40.319 40.800 -0.222 0.000 0.981 110 D HN 0.558 nan 8.370 nan 0.000 0.464 111 Y N 1.254 121.555 120.300 0.001 0.000 2.128 111 Y HA -0.152 4.398 4.550 0.001 0.000 0.284 111 Y C 2.014 177.918 175.900 0.008 0.000 1.154 111 Y CA 1.074 59.175 58.100 0.001 0.000 1.149 111 Y CB -0.805 37.646 38.460 -0.015 0.000 0.976 111 Y HN 0.030 nan 8.280 nan 0.000 0.505 112 N N -0.433 118.366 118.700 0.166 0.000 2.120 112 N HA -0.190 4.551 4.740 0.001 0.000 0.188 112 N C 1.970 177.520 175.510 0.068 0.000 1.024 112 N CA 0.815 53.926 53.050 0.101 0.000 0.852 112 N CB -0.305 38.232 38.487 0.083 0.000 1.003 112 N HN 0.343 nan 8.380 nan 0.000 0.424 113 A N 0.967 123.815 122.820 0.047 0.000 2.019 113 A HA -0.037 4.283 4.320 0.001 0.000 0.219 113 A C 1.793 179.397 177.584 0.033 0.000 1.164 113 A CA 0.931 52.984 52.037 0.028 0.000 0.644 113 A CB -0.364 18.641 19.000 0.009 0.000 0.805 113 A HN 0.220 nan 8.150 nan 0.000 0.449 114 L N -0.992 120.261 121.223 0.050 0.000 2.627 114 L HA 0.218 4.558 4.340 0.001 0.000 0.232 114 L C 1.501 178.425 176.870 0.090 0.000 1.150 114 L CA 0.435 55.314 54.840 0.064 0.000 0.917 114 L CB -0.246 41.855 42.059 0.070 0.000 1.104 114 L HN 0.568 nan 8.230 nan 0.000 0.445 115 G N 0.900 109.745 108.800 0.075 0.000 2.143 115 G HA2 -0.280 3.680 3.960 0.001 0.000 0.249 115 G HA3 -0.280 3.680 3.960 0.001 0.000 0.249 115 G C 0.139 175.096 174.900 0.095 0.000 0.981 115 G CA -0.207 44.931 45.100 0.062 0.000 0.665 115 G HN 0.328 nan 8.290 nan 0.000 0.528 116 I N 1.805 122.454 120.570 0.131 0.000 2.312 116 I HA 0.313 4.483 4.170 0.001 0.000 0.290 116 I C 0.442 176.602 176.117 0.072 0.000 1.008 116 I CA -0.463 60.917 61.300 0.134 0.000 1.226 116 I CB 1.559 39.656 38.000 0.161 0.000 1.371 116 I HN -0.026 nan 8.210 nan 0.000 0.468 117 T N 6.143 120.721 114.554 0.040 0.000 2.817 117 T HA 0.369 4.720 4.350 0.001 0.000 0.293 117 T C -0.058 174.609 174.700 -0.055 0.000 0.964 117 T CA -0.298 61.803 62.100 0.002 0.000 1.085 117 T CB 1.205 70.071 68.868 -0.003 0.000 0.921 117 T HN 0.187 nan 8.240 nan 0.000 0.502 118 V N 5.715 125.567 119.914 -0.103 0.000 2.417 118 V HA 0.489 4.610 4.120 0.001 0.000 0.291 118 V C 0.071 176.013 176.094 -0.254 0.000 1.024 118 V CA -0.903 61.252 62.300 -0.242 0.000 0.861 118 V CB 1.497 33.064 31.823 -0.428 0.000 0.985 118 V HN 0.743 nan 8.190 nan 0.000 0.436 119 R N 4.035 124.393 120.500 -0.236 0.000 2.393 119 R HA 0.553 4.893 4.340 0.001 0.000 0.315 119 R C -1.617 174.613 176.300 -0.117 0.000 0.952 119 R CA -0.681 55.321 56.100 -0.163 0.000 0.842 119 R CB 1.581 31.821 30.300 -0.100 0.000 1.163 119 R HN 0.555 nan 8.270 nan 0.000 0.450 120 Y N 2.481 122.777 120.300 -0.008 0.000 2.334 120 Y HA 0.437 4.988 4.550 0.000 0.000 0.328 120 Y C 0.380 176.426 175.900 0.243 0.000 1.130 120 Y CA -0.646 57.495 58.100 0.068 0.000 1.163 120 Y CB 1.118 39.603 38.460 0.042 0.000 1.207 120 Y HN 0.315 nan 8.280 nan 0.000 0.471 121 L N 2.005 123.413 121.223 0.308 0.000 2.370 121 L HA 0.784 5.124 4.340 0.001 0.000 0.266 121 L C -0.446 176.559 176.870 0.227 0.000 1.002 121 L CA -1.397 53.503 54.840 0.100 0.000 0.818 121 L CB 2.036 43.840 42.059 -0.425 0.000 1.325 121 L HN 0.704 nan 8.230 nan 0.000 0.418 122 A N 1.916 124.771 122.820 0.058 0.000 2.331 122 A HA 0.563 4.883 4.320 0.001 0.000 0.283 122 A C -1.106 176.648 177.584 0.283 0.000 1.142 122 A CA 0.040 52.003 52.037 -0.122 0.000 0.812 122 A CB 0.183 18.703 19.000 -0.800 0.000 1.074 122 A HN 0.516 nan 8.150 nan 0.000 0.497 123 F N 5.144 125.205 119.950 0.185 0.000 2.959 123 F HA 0.384 4.912 4.527 0.000 0.000 0.379 123 F C -2.478 173.439 175.800 0.195 0.000 1.215 123 F CA -2.198 55.959 58.000 0.262 0.000 1.190 123 F CB 2.247 41.421 39.000 0.290 0.000 1.574 123 F HN 0.379 nan 8.300 nan 0.000 0.575 124 P HA 0.157 nan 4.420 nan 0.000 0.274 124 P C 0.214 177.484 177.300 -0.049 0.000 1.291 124 P CA -0.016 63.047 63.100 -0.061 0.000 0.815 124 P CB 0.928 32.505 31.700 -0.205 0.000 0.897 125 R N 2.700 123.291 120.500 0.152 0.000 2.127 125 R HA -0.168 4.172 4.340 0.001 0.000 0.238 125 R C 1.858 178.209 176.300 0.085 0.000 1.134 125 R CA 1.685 57.917 56.100 0.220 0.000 0.975 125 R CB -0.326 30.099 30.300 0.209 0.000 0.865 125 R HN 0.590 nan 8.270 nan 0.000 0.447 126 Q N -0.132 119.665 119.800 -0.006 0.000 2.482 126 Q HA 0.102 4.442 4.340 0.001 0.000 0.209 126 Q C 0.612 176.528 176.000 -0.141 0.000 0.961 126 Q CA 0.314 56.087 55.803 -0.049 0.000 0.945 126 Q CB 0.578 29.286 28.738 -0.051 0.000 1.012 126 Q HN 0.441 nan 8.270 nan 0.000 0.515 127 G N 0.288 108.919 108.800 -0.282 0.000 2.698 127 G HA2 -0.244 3.716 3.960 0.001 0.000 0.225 127 G HA3 -0.244 3.716 3.960 0.001 0.000 0.225 127 G C -0.706 173.834 174.900 -0.600 0.000 1.345 127 G CA -0.946 43.803 45.100 -0.585 0.000 0.871 127 G HN 0.141 nan 8.290 nan 0.000 0.540 128 L N 0.606 121.458 121.223 -0.618 0.000 2.453 128 L HA 0.427 4.767 4.340 0.001 0.000 0.261 128 L C 1.129 177.851 176.870 -0.247 0.000 1.179 128 L CA 0.485 55.075 54.840 -0.416 0.000 0.813 128 L CB 0.518 42.363 42.059 -0.357 0.000 1.110 128 L HN 0.822 nan 8.230 nan 0.000 0.466 129 D N -0.921 119.366 120.400 -0.189 0.000 3.028 129 D HA -0.151 4.489 4.640 0.001 0.000 0.207 129 D C 0.330 176.562 176.300 -0.114 0.000 1.100 129 D CA 1.187 55.110 54.000 -0.129 0.000 0.995 129 D CB -1.078 39.657 40.800 -0.108 0.000 1.108 129 D HN 0.687 nan 8.370 nan 0.000 0.421 130 S N -0.155 115.463 115.700 -0.136 0.000 2.669 130 S HA 0.324 4.794 4.470 0.001 0.000 0.270 130 S C 1.094 175.645 174.600 -0.081 0.000 1.225 130 S CA -0.618 57.519 58.200 -0.105 0.000 0.991 130 S CB 1.939 65.067 63.200 -0.120 0.000 0.987 130 S HN -0.131 nan 8.310 nan 0.000 0.552 131 D N 1.258 121.623 120.400 -0.058 0.000 2.144 131 D HA -0.077 4.564 4.640 0.001 0.000 0.199 131 D C 2.172 178.448 176.300 -0.040 0.000 0.984 131 D CA 1.689 55.664 54.000 -0.042 0.000 0.834 131 D CB -0.821 39.961 40.800 -0.030 0.000 0.955 131 D HN 0.692 nan 8.370 nan 0.000 0.465 132 A N 1.193 123.987 122.820 -0.043 0.000 1.902 132 A HA -0.211 4.109 4.320 0.001 0.000 0.217 132 A C 2.145 179.699 177.584 -0.050 0.000 1.181 132 A CA 1.511 53.529 52.037 -0.032 0.000 0.623 132 A CB -0.454 18.532 19.000 -0.024 0.000 0.818 132 A HN 0.145 nan 8.150 nan 0.000 0.443 133 E N 0.283 120.426 120.200 -0.095 0.000 2.072 133 E HA -0.196 4.154 4.350 0.001 0.000 0.191 133 E C 1.907 178.453 176.600 -0.089 0.000 0.985 133 E CA 1.398 57.719 56.400 -0.130 0.000 0.801 133 E CB -0.130 29.455 29.700 -0.192 0.000 0.750 133 E HN 0.669 nan 8.360 nan 0.000 0.452 134 K N 0.378 120.738 120.400 -0.067 0.000 2.057 134 K HA -0.180 4.140 4.320 0.001 0.000 0.207 134 K C 2.195 178.789 176.600 -0.010 0.000 1.049 134 K CA 1.429 57.691 56.287 -0.042 0.000 0.931 134 K CB -0.116 32.361 32.500 -0.038 0.000 0.714 134 K HN -0.031 nan 8.250 nan 0.000 0.440 135 E N 1.097 121.294 120.200 -0.005 0.000 2.072 135 E HA -0.094 4.257 4.350 0.001 0.000 0.191 135 E C 1.835 178.479 176.600 0.073 0.000 0.985 135 E CA 1.406 57.817 56.400 0.018 0.000 0.801 135 E CB 0.029 29.730 29.700 0.001 0.000 0.750 135 E HN 0.205 nan 8.360 nan 0.000 0.452 136 M N -0.218 119.436 119.600 0.091 0.000 2.319 136 M HA -0.068 4.413 4.480 0.001 0.000 0.265 136 M C 2.033 178.493 176.300 0.267 0.000 1.068 136 M CA 1.051 56.497 55.300 0.244 0.000 1.118 136 M CB -0.081 32.590 32.600 0.119 0.000 1.395 136 M HN -0.079 nan 8.290 nan 0.000 0.435 137 K N 1.479 121.929 120.400 0.083 0.000 2.026 137 K HA -0.075 4.245 4.320 0.001 0.000 0.208 137 K C 1.821 178.509 176.600 0.146 0.000 1.048 137 K CA 1.960 58.288 56.287 0.068 0.000 0.929 137 K CB -0.516 31.980 32.500 -0.008 0.000 0.713 137 K HN 0.224 nan 8.250 nan 0.000 0.439 138 A N 0.663 123.552 122.820 0.115 0.000 1.877 138 A HA -0.107 4.214 4.320 0.001 0.000 0.216 138 A C 2.313 179.980 177.584 0.138 0.000 1.186 138 A CA 1.801 53.898 52.037 0.100 0.000 0.620 138 A CB -0.698 18.337 19.000 0.059 0.000 0.822 138 A HN 0.358 nan 8.150 nan 0.000 0.443 139 I N -2.007 118.680 120.570 0.194 0.000 2.142 139 I HA -0.287 3.883 4.170 0.001 0.000 0.240 139 I C 2.473 178.698 176.117 0.180 0.000 1.078 139 I CA 1.201 62.610 61.300 0.181 0.000 1.343 139 I CB -0.345 37.797 38.000 0.237 0.000 1.046 139 I HN 0.535 nan 8.210 nan 0.000 0.405 140 W N -0.045 121.316 121.300 0.103 0.000 2.468 140 W HA -0.149 4.512 4.660 0.001 0.000 0.262 140 W C 1.921 178.483 176.519 0.072 0.000 1.241 140 W CA 0.627 58.036 57.345 0.106 0.000 1.232 140 W CB -0.117 29.407 29.460 0.106 0.000 1.124 140 W HN 0.266 nan 8.180 nan 0.000 0.597 141 c N -0.562 118.173 118.600 0.225 0.000 2.906 141 c HA 0.445 5.015 4.570 0.001 0.000 0.274 141 c C 1.458 175.596 174.090 0.081 0.000 1.257 141 c CA -0.451 55.959 56.329 0.135 0.000 1.695 141 c CB -1.583 40.992 42.510 0.110 0.000 1.958 141 c HN 0.067 nan 8.230 nan 0.000 0.619 142 A N 0.884 123.744 122.820 0.066 0.000 2.386 142 A HA 0.189 4.510 4.320 0.001 0.000 0.246 142 A C 1.603 179.200 177.584 0.021 0.000 1.089 142 A CA -0.007 52.052 52.037 0.037 0.000 0.790 142 A CB 0.190 19.206 19.000 0.028 0.000 1.042 142 A HN 0.521 nan 8.150 nan 0.000 0.497 143 K N -0.536 119.874 120.400 0.016 0.000 2.152 143 K HA -0.153 4.167 4.320 0.001 0.000 0.206 143 K C -0.396 176.202 176.600 -0.003 0.000 1.048 143 K CA 1.801 58.093 56.287 0.009 0.000 0.933 143 K CB 0.133 32.638 32.500 0.009 0.000 0.721 143 K HN 0.713 nan 8.250 nan 0.000 0.447 144 D N 0.001 120.397 120.400 -0.007 0.000 2.358 144 D HA 0.119 4.759 4.640 0.001 0.000 0.253 144 D C -0.122 176.158 176.300 -0.034 0.000 1.288 144 D CA -0.207 53.779 54.000 -0.023 0.000 0.950 144 D CB 1.180 41.973 40.800 -0.012 0.000 1.197 144 D HN -0.012 nan 8.370 nan 0.000 0.550 145 K N 1.683 122.038 120.400 -0.076 0.000 2.044 145 K HA -0.199 4.121 4.320 0.001 0.000 0.210 145 K C 1.335 177.876 176.600 -0.099 0.000 1.049 145 K CA 1.563 57.769 56.287 -0.135 0.000 0.927 145 K CB 0.118 32.465 32.500 -0.255 0.000 0.713 145 K HN 0.280 nan 8.250 nan 0.000 0.443 146 N N 0.922 119.549 118.700 -0.122 0.000 2.058 146 N HA -0.180 4.560 4.740 0.001 0.000 0.191 146 N C 1.608 177.207 175.510 0.149 0.000 1.037 146 N CA 1.308 54.321 53.050 -0.062 0.000 0.848 146 N CB -0.110 38.215 38.487 -0.271 0.000 1.021 146 N HN 0.155 nan 8.380 nan 0.000 0.422 147 K N 0.533 120.980 120.400 0.079 0.000 2.057 147 K HA -0.050 4.270 4.320 0.001 0.000 0.207 147 K C 1.907 178.575 176.600 0.114 0.000 1.049 147 K CA 1.276 57.627 56.287 0.107 0.000 0.931 147 K CB -0.151 32.383 32.500 0.056 0.000 0.714 147 K HN 0.186 nan 8.250 nan 0.000 0.440 148 A N 0.614 123.482 122.820 0.080 0.000 1.902 148 A HA -0.161 4.159 4.320 0.001 0.000 0.217 148 A C 1.996 179.626 177.584 0.076 0.000 1.181 148 A CA 1.311 53.384 52.037 0.061 0.000 0.623 148 A CB -0.798 18.225 19.000 0.038 0.000 0.818 148 A HN 0.497 nan 8.150 nan 0.000 0.443 149 F N 1.133 121.063 119.950 -0.033 0.000 2.134 149 F HA -0.165 4.362 4.527 0.000 0.000 0.299 149 F C 1.836 177.624 175.800 -0.020 0.000 1.097 149 F CA 2.003 59.957 58.000 -0.077 0.000 1.264 149 F CB -0.127 38.801 39.000 -0.121 0.000 1.001 149 F HN 0.234 nan 8.300 nan 0.000 0.479 150 D N 0.387 121.014 120.400 0.377 0.000 2.104 150 D HA -0.191 4.449 4.640 0.001 0.000 0.194 150 D C 1.901 178.289 176.300 0.147 0.000 0.994 150 D CA 1.639 55.864 54.000 0.376 0.000 0.830 150 D CB -0.590 40.428 40.800 0.365 0.000 0.959 150 D HN 0.314 nan 8.370 nan 0.000 0.452 151 D N 0.195 120.645 120.400 0.083 0.000 2.092 151 D HA -0.108 4.532 4.640 0.001 0.000 0.193 151 D C 2.365 178.643 176.300 -0.037 0.000 0.994 151 D CA 0.550 54.565 54.000 0.024 0.000 0.828 151 D CB -0.471 40.341 40.800 0.019 0.000 0.963 151 D HN 0.057 nan 8.370 nan 0.000 0.450 152 V N 1.374 121.232 119.914 -0.094 0.000 2.287 152 V HA -0.246 3.874 4.120 0.001 0.000 0.248 152 V C 2.446 178.418 176.094 -0.204 0.000 1.053 152 V CA 1.299 63.504 62.300 -0.158 0.000 1.027 152 V CB -0.355 31.334 31.823 -0.223 0.000 0.646 152 V HN 0.225 nan 8.190 nan 0.000 0.447 153 M N -0.333 119.107 119.600 -0.266 0.000 2.446 153 M HA -0.068 4.412 4.480 0.001 0.000 0.263 153 M C 2.035 178.271 176.300 -0.107 0.000 1.066 153 M CA 1.720 56.890 55.300 -0.217 0.000 1.087 153 M CB -1.321 31.203 32.600 -0.126 0.000 1.406 153 M HN 0.424 nan 8.290 nan 0.000 0.459 154 A N -0.925 121.864 122.820 -0.052 0.000 2.251 154 A HA 0.429 4.749 4.320 0.001 0.000 0.209 154 A C 1.692 179.241 177.584 -0.059 0.000 1.187 154 A CA 0.906 52.928 52.037 -0.026 0.000 0.823 154 A CB -0.503 18.506 19.000 0.015 0.000 0.846 154 A HN 0.602 nan 8.150 nan 0.000 0.486 155 G N -0.685 108.058 108.800 -0.095 0.000 2.157 155 G HA2 -0.227 3.733 3.960 0.001 0.000 0.239 155 G HA3 -0.227 3.733 3.960 0.001 0.000 0.239 155 G C 0.254 175.117 174.900 -0.061 0.000 0.982 155 G CA 0.444 45.490 45.100 -0.090 0.000 0.650 155 G HN 0.576 nan 8.290 nan 0.000 0.527 156 K N 0.229 120.599 120.400 -0.051 0.000 2.148 156 K HA 0.660 4.980 4.320 0.001 0.000 0.239 156 K C 0.027 176.604 176.600 -0.039 0.000 1.018 156 K CA -0.321 55.945 56.287 -0.034 0.000 0.923 156 K CB 0.910 33.399 32.500 -0.019 0.000 1.117 156 K HN 0.095 nan 8.250 nan 0.000 0.477 157 S N 0.782 116.466 115.700 -0.026 0.000 2.437 157 S HA 0.213 4.683 4.470 0.001 0.000 0.305 157 S C -0.734 173.857 174.600 -0.015 0.000 1.109 157 S CA -0.805 57.381 58.200 -0.024 0.000 1.099 157 S CB 1.543 64.732 63.200 -0.018 0.000 1.004 157 S HN 0.352 nan 8.310 nan 0.000 0.475 158 V N 3.291 123.196 119.914 -0.015 0.000 2.686 158 V HA 0.705 4.825 4.120 0.001 0.000 0.295 158 V C 0.361 176.457 176.094 0.004 0.000 1.057 158 V CA -0.704 61.595 62.300 -0.002 0.000 1.012 158 V CB 1.183 33.007 31.823 0.002 0.000 1.006 158 V HN 1.007 nan 8.190 nan 0.000 0.477 159 A N 7.459 130.285 122.820 0.010 0.000 2.450 159 A HA 0.591 4.911 4.320 0.001 0.000 0.255 159 A C -2.293 175.300 177.584 0.016 0.000 1.096 159 A CA -1.130 50.913 52.037 0.011 0.000 0.778 159 A CB -0.335 18.672 19.000 0.011 0.000 1.031 159 A HN 0.817 nan 8.150 nan 0.000 0.494 160 P HA 0.336 nan 4.420 nan 0.000 0.265 160 P C -0.379 176.934 177.300 0.021 0.000 1.193 160 P CA 0.625 63.734 63.100 0.015 0.000 0.765 160 P CB 0.839 32.544 31.700 0.008 0.000 0.823 161 A N 1.973 124.810 122.820 0.029 0.000 2.539 161 A HA 0.703 5.023 4.320 0.001 0.000 0.296 161 A C -0.872 176.734 177.584 0.036 0.000 1.073 161 A CA -0.481 51.576 52.037 0.034 0.000 0.700 161 A CB 1.732 20.759 19.000 0.045 0.000 1.296 161 A HN 0.376 nan 8.150 nan 0.000 0.405 162 S N -0.519 115.200 115.700 0.032 0.000 2.521 162 S HA 0.806 5.276 4.470 0.001 0.000 0.295 162 S C -0.425 174.196 174.600 0.035 0.000 1.098 162 S CA 0.113 58.330 58.200 0.029 0.000 0.999 162 S CB 0.706 63.916 63.200 0.017 0.000 1.034 162 S HN 2.251 nan 8.310 nan 0.000 0.483 163 c N 2.418 121.042 118.600 0.039 0.000 3.266 163 c HA 0.642 5.212 4.570 0.001 0.000 0.369 163 c C 0.412 174.526 174.090 0.040 0.000 1.580 163 c CA -0.088 56.268 56.329 0.045 0.000 1.165 163 c CB 0.342 42.891 42.510 0.064 0.000 1.835 163 c HN 0.805 nan 8.230 nan 0.000 0.433 164 D N 0.652 121.080 120.400 0.046 0.000 2.349 164 D HA 0.087 4.728 4.640 0.001 0.000 0.224 164 D C 0.530 176.858 176.300 0.047 0.000 1.029 164 D CA 0.053 54.077 54.000 0.040 0.000 0.879 164 D CB -0.463 40.361 40.800 0.040 0.000 0.906 164 D HN 0.497 nan 8.370 nan 0.000 0.528 165 V N 1.070 121.022 119.914 0.065 0.000 2.655 165 V HA 0.088 4.208 4.120 0.001 0.000 0.300 165 V C 0.119 176.197 176.094 -0.027 0.000 1.044 165 V CA 0.138 62.476 62.300 0.063 0.000 1.095 165 V CB 1.047 32.947 31.823 0.128 0.000 0.952 165 V HN 0.153 nan 8.190 nan 0.000 0.485 166 D N 4.397 124.754 120.400 -0.071 0.000 2.454 166 D HA 0.293 4.933 4.640 0.001 0.000 0.247 166 D C 0.828 176.959 176.300 -0.281 0.000 1.129 166 D CA -0.554 53.374 54.000 -0.120 0.000 0.877 166 D CB 1.117 41.891 40.800 -0.044 0.000 1.082 166 D HN 0.220 nan 8.370 nan 0.000 0.537 167 I N 2.630 122.969 120.570 -0.385 0.000 2.423 167 I HA -0.205 3.965 4.170 0.001 0.000 0.254 167 I C 2.231 178.189 176.117 -0.266 0.000 1.151 167 I CA 0.774 61.748 61.300 -0.544 0.000 1.421 167 I CB -1.357 36.394 38.000 -0.415 0.000 1.079 167 I HN 0.439 nan 8.210 nan 0.000 0.431 168 A N 0.507 123.236 122.820 -0.152 0.000 1.978 168 A HA -0.210 4.110 4.320 0.001 0.000 0.220 168 A C 1.992 179.612 177.584 0.059 0.000 1.170 168 A CA 1.759 53.771 52.037 -0.041 0.000 0.636 168 A CB -0.465 18.508 19.000 -0.046 0.000 0.810 168 A HN 0.364 nan 8.150 nan 0.000 0.448 169 D N -0.951 119.485 120.400 0.060 0.000 2.123 169 D HA -0.100 4.541 4.640 0.001 0.000 0.200 169 D C 1.679 178.146 176.300 0.277 0.000 0.976 169 D CA 1.296 55.389 54.000 0.156 0.000 0.831 169 D CB -0.492 40.414 40.800 0.177 0.000 0.974 169 D HN 0.738 nan 8.370 nan 0.000 0.469 170 H N -0.948 118.175 119.070 0.088 0.000 2.321 170 H HA -0.152 4.404 4.556 0.000 0.000 0.300 170 H C 2.051 177.549 175.328 0.282 0.000 1.087 170 H CA 0.970 57.140 56.048 0.203 0.000 1.319 170 H CB -0.080 29.730 29.762 0.080 0.000 1.379 170 H HN 0.149 nan 8.280 nan 0.000 0.501 171 Y N 1.702 122.070 120.300 0.112 0.000 2.114 171 Y HA -0.255 4.296 4.550 0.001 0.000 0.284 171 Y C 2.707 178.583 175.900 -0.040 0.000 1.143 171 Y CA 1.288 59.294 58.100 -0.156 0.000 1.135 171 Y CB -0.571 37.673 38.460 -0.360 0.000 0.980 171 Y HN 0.151 nan 8.280 nan 0.000 0.499 172 A N 0.080 122.936 122.820 0.059 0.000 1.883 172 A HA -0.224 4.097 4.320 0.001 0.000 0.217 172 A C 2.203 179.767 177.584 -0.033 0.000 1.186 172 A CA 1.912 53.941 52.037 -0.013 0.000 0.624 172 A CB -1.325 17.712 19.000 0.060 0.000 0.822 172 A HN 0.558 nan 8.150 nan 0.000 0.444 173 L N 0.109 121.365 121.223 0.054 0.000 2.046 173 L HA -0.024 4.316 4.340 0.001 0.000 0.208 173 L C 2.418 179.253 176.870 -0.058 0.000 1.077 173 L CA 2.309 57.185 54.840 0.060 0.000 0.747 173 L CB -1.121 41.045 42.059 0.179 0.000 0.896 173 L HN 0.314 nan 8.230 nan 0.000 0.432 174 G N -1.117 107.565 108.800 -0.196 0.000 2.446 174 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 174 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 174 G C 1.554 176.223 174.900 -0.385 0.000 1.168 174 G CA 1.119 45.772 45.100 -0.745 0.000 0.771 174 G HN 0.330 nan 8.290 nan 0.000 0.551 175 V N 0.660 120.454 119.914 -0.200 0.000 2.287 175 V HA -0.229 3.891 4.120 0.001 0.000 0.248 175 V C 2.990 178.996 176.094 -0.145 0.000 1.053 175 V CA 2.054 64.241 62.300 -0.189 0.000 1.027 175 V CB -0.496 31.171 31.823 -0.259 0.000 0.646 175 V HN 0.385 nan 8.190 nan 0.000 0.447 176 Q N -0.532 119.199 119.800 -0.115 0.000 2.170 176 Q HA -0.135 4.205 4.340 0.001 0.000 0.203 176 Q C 2.209 178.165 176.000 -0.073 0.000 0.976 176 Q CA 1.380 57.139 55.803 -0.073 0.000 0.858 176 Q CB -0.248 28.463 28.738 -0.045 0.000 0.907 176 Q HN 0.556 nan 8.270 nan 0.000 0.433 177 L N -1.060 120.101 121.223 -0.104 0.000 2.395 177 L HA 0.020 4.360 4.340 0.001 0.000 0.218 177 L C 1.242 178.047 176.870 -0.108 0.000 1.130 177 L CA 0.741 55.529 54.840 -0.086 0.000 0.826 177 L CB -0.017 41.995 42.059 -0.077 0.000 0.941 177 L HN 0.415 nan 8.230 nan 0.000 0.451 178 G N -0.530 108.181 108.800 -0.148 0.000 2.154 178 G HA2 -0.205 3.755 3.960 0.001 0.000 0.186 178 G HA3 -0.205 3.755 3.960 0.001 0.000 0.186 178 G C 0.136 174.916 174.900 -0.200 0.000 1.000 178 G CA -0.252 44.767 45.100 -0.134 0.000 0.664 178 G HN 0.009 nan 8.290 nan 0.000 0.513 179 V N 1.983 121.693 119.914 -0.339 0.000 2.540 179 V HA 0.413 4.534 4.120 0.001 0.000 0.297 179 V C 1.402 177.271 176.094 -0.375 0.000 1.024 179 V CA 1.469 63.463 62.300 -0.509 0.000 1.105 179 V CB 1.335 32.514 31.823 -1.073 0.000 0.938 179 V HN 1.077 nan 8.190 nan 0.000 0.482 180 S N 2.302 117.839 115.700 -0.272 0.000 2.937 180 S HA 0.610 5.080 4.470 0.001 0.000 0.252 180 S C 0.217 174.761 174.600 -0.094 0.000 1.022 180 S CA 0.135 58.257 58.200 -0.130 0.000 1.079 180 S CB 0.654 63.806 63.200 -0.079 0.000 1.035 180 S HN 1.387 nan 8.310 nan 0.000 0.594 181 G N 0.774 109.469 108.800 -0.175 0.000 2.355 181 G HA2 0.457 4.418 3.960 0.001 0.000 0.296 181 G HA3 0.457 4.418 3.960 0.001 0.000 0.296 181 G C -1.101 173.728 174.900 -0.119 0.000 1.507 181 G CA -0.046 45.009 45.100 -0.074 0.000 0.823 181 G HN 0.719 nan 8.290 nan 0.000 0.569 182 T N -0.406 114.149 114.554 0.002 0.000 2.887 182 T HA 0.857 5.208 4.350 0.001 0.000 0.288 182 T C -2.835 171.919 174.700 0.090 0.000 1.021 182 T CA -1.697 60.431 62.100 0.047 0.000 1.000 182 T CB 2.768 71.721 68.868 0.142 0.000 1.034 182 T HN 0.531 nan 8.240 nan 0.000 0.467 183 P HA 0.535 nan 4.420 nan 0.000 0.277 183 P C -1.234 176.092 177.300 0.044 0.000 1.240 183 P CA -0.536 62.637 63.100 0.122 0.000 0.798 183 P CB 0.967 32.779 31.700 0.186 0.000 0.979 184 A N 2.469 125.325 122.820 0.061 0.000 2.343 184 A HA 0.558 4.879 4.320 0.001 0.000 0.308 184 A C -0.657 176.983 177.584 0.094 0.000 1.092 184 A CA -0.672 51.377 52.037 0.019 0.000 0.751 184 A CB 1.175 20.129 19.000 -0.077 0.000 1.203 184 A HN 0.306 nan 8.150 nan 0.000 0.452 185 V N 2.656 122.580 119.914 0.016 0.000 2.427 185 V HA 0.456 4.576 4.120 0.001 0.000 0.286 185 V C -0.216 175.892 176.094 0.022 0.000 1.034 185 V CA -0.506 61.794 62.300 -0.000 0.000 0.893 185 V CB 1.532 33.311 31.823 -0.073 0.000 0.982 185 V HN 0.617 nan 8.190 nan 0.000 0.452 186 V N 6.286 126.216 119.914 0.026 0.000 2.357 186 V HA 0.419 4.539 4.120 0.001 0.000 0.284 186 V C 0.128 176.218 176.094 -0.007 0.000 1.018 186 V CA -0.459 61.862 62.300 0.036 0.000 0.841 186 V CB 1.427 33.297 31.823 0.080 0.000 0.991 186 V HN 0.642 nan 8.190 nan 0.000 0.437 187 L N 3.397 124.607 121.223 -0.022 0.000 2.466 187 L HA 0.226 4.567 4.340 0.001 0.000 0.257 187 L C 1.922 178.802 176.870 0.018 0.000 1.189 187 L CA 0.033 54.850 54.840 -0.038 0.000 0.813 187 L CB 0.866 42.826 42.059 -0.166 0.000 1.118 187 L HN 0.828 nan 8.230 nan 0.000 0.471 188 S N -0.030 115.698 115.700 0.046 0.000 2.440 188 S HA -0.173 4.297 4.470 0.001 0.000 0.238 188 S C 1.229 175.871 174.600 0.070 0.000 1.010 188 S CA 1.183 59.419 58.200 0.059 0.000 0.972 188 S CB -0.524 62.723 63.200 0.078 0.000 0.774 188 S HN 0.877 nan 8.310 nan 0.000 0.501 189 N N 1.083 119.845 118.700 0.104 0.000 2.336 189 N HA 0.192 4.933 4.740 0.001 0.000 0.189 189 N C 1.271 176.829 175.510 0.081 0.000 1.113 189 N CA 0.891 54.002 53.050 0.102 0.000 0.858 189 N CB -0.161 38.418 38.487 0.153 0.000 0.970 189 N HN 0.638 nan 8.380 nan 0.000 0.471 190 G N -0.671 108.169 108.800 0.066 0.000 2.218 190 G HA2 -0.229 3.731 3.960 0.001 0.000 0.216 190 G HA3 -0.229 3.731 3.960 0.001 0.000 0.216 190 G C -0.036 174.896 174.900 0.053 0.000 0.994 190 G CA 0.170 45.304 45.100 0.056 0.000 0.637 190 G HN 0.424 nan 8.290 nan 0.000 0.505 191 T N 1.735 116.321 114.554 0.053 0.000 2.916 191 T HA 0.441 4.792 4.350 0.001 0.000 0.303 191 T C 0.152 174.862 174.700 0.017 0.000 1.025 191 T CA 0.281 62.404 62.100 0.039 0.000 1.142 191 T CB 1.779 70.674 68.868 0.044 0.000 0.947 191 T HN 0.648 nan 8.240 nan 0.000 0.544 192 L N 5.429 126.664 121.223 0.020 0.000 2.276 192 L HA 0.551 4.891 4.340 0.001 0.000 0.286 192 L C -0.832 176.031 176.870 -0.011 0.000 1.061 192 L CA -0.183 54.662 54.840 0.008 0.000 0.807 192 L CB 0.959 43.014 42.059 -0.008 0.000 1.177 192 L HN 0.430 nan 8.230 nan 0.000 0.429 193 V N 6.986 126.882 119.914 -0.030 0.000 2.385 193 V HA 0.390 4.510 4.120 0.001 0.000 0.277 193 V C -2.233 173.797 176.094 -0.106 0.000 1.012 193 V CA -1.295 60.963 62.300 -0.069 0.000 0.832 193 V CB 1.137 32.905 31.823 -0.092 0.000 1.028 193 V HN 0.718 nan 8.190 nan 0.000 0.436 194 P HA 0.519 nan 4.420 nan 0.000 0.271 194 P C 0.393 177.613 177.300 -0.134 0.000 1.216 194 P CA 0.789 63.823 63.100 -0.110 0.000 0.776 194 P CB 0.913 32.549 31.700 -0.107 0.000 0.881 195 G N 1.208 109.936 108.800 -0.120 0.000 2.484 195 G HA2 0.011 3.971 3.960 0.001 0.000 0.685 195 G HA3 0.011 3.971 3.960 0.001 0.000 0.685 195 G C -1.973 172.850 174.900 -0.128 0.000 1.294 195 G CA -1.006 44.007 45.100 -0.145 0.000 0.879 195 G HN 0.469 nan 8.290 nan 0.000 0.646 196 Y N 1.101 121.230 120.300 -0.285 0.000 2.310 196 Y HA 0.734 5.284 4.550 0.000 0.000 0.326 196 Y C 0.300 176.098 175.900 -0.170 0.000 1.151 196 Y CA -0.254 57.722 58.100 -0.206 0.000 1.195 196 Y CB 1.305 39.599 38.460 -0.276 0.000 1.210 196 Y HN 0.698 nan 8.280 nan 0.000 0.483 197 Q N 6.942 126.100 119.800 -1.069 0.000 2.289 197 Q HA 0.375 4.716 4.340 0.001 0.000 0.270 197 Q C -2.762 172.688 176.000 -0.917 0.000 1.038 197 Q CA -2.300 53.000 55.803 -0.837 0.000 0.812 197 Q CB 2.482 30.956 28.738 -0.440 0.000 1.300 197 Q HN 0.506 nan 8.270 nan 0.000 0.427 198 P HA 0.041 nan 4.420 nan 0.000 0.272 198 P C -2.044 175.173 177.300 -0.139 0.000 1.240 198 P CA -0.988 61.978 63.100 -0.224 0.000 0.791 198 P CB 0.268 31.950 31.700 -0.029 0.000 0.978 199 P HA -0.247 nan 4.420 nan 0.000 0.216 199 P C 1.229 178.480 177.300 -0.081 0.000 1.167 199 P CA 2.226 65.092 63.100 -0.390 0.000 0.914 199 P CB -0.156 31.208 31.700 -0.561 0.000 0.793 200 K N -0.696 119.660 120.400 -0.075 0.000 2.032 200 K HA -0.194 4.126 4.320 0.001 0.000 0.209 200 K C 2.092 178.698 176.600 0.009 0.000 1.048 200 K CA 1.660 57.936 56.287 -0.018 0.000 0.927 200 K CB -0.474 32.016 32.500 -0.017 0.000 0.712 200 K HN 0.106 nan 8.250 nan 0.000 0.441 201 E N 0.665 120.860 120.200 -0.008 0.000 2.077 201 E HA -0.193 4.157 4.350 0.001 0.000 0.193 201 E C 1.837 178.461 176.600 0.039 0.000 0.989 201 E CA 1.226 57.628 56.400 0.003 0.000 0.800 201 E CB -0.162 29.511 29.700 -0.044 0.000 0.746 201 E HN 0.157 nan 8.360 nan 0.000 0.452 202 M N 0.728 120.346 119.600 0.029 0.000 2.108 202 M HA -0.168 4.312 4.480 0.001 0.000 0.261 202 M C 1.869 178.241 176.300 0.119 0.000 1.066 202 M CA 1.640 56.986 55.300 0.077 0.000 1.107 202 M CB -0.102 32.585 32.600 0.144 0.000 1.356 202 M HN -0.099 nan 8.290 nan 0.000 0.406 203 K N 0.130 120.592 120.400 0.103 0.000 2.057 203 K HA -0.188 4.133 4.320 0.001 0.000 0.207 203 K C 1.916 178.558 176.600 0.071 0.000 1.049 203 K CA 1.998 58.341 56.287 0.093 0.000 0.931 203 K CB -0.533 32.027 32.500 0.101 0.000 0.714 203 K HN 0.429 nan 8.250 nan 0.000 0.440 204 E N -0.198 120.048 120.200 0.077 0.000 2.051 204 E HA -0.163 4.187 4.350 0.001 0.000 0.192 204 E C 1.858 178.498 176.600 0.068 0.000 0.991 204 E CA 1.436 57.876 56.400 0.067 0.000 0.799 204 E CB -0.642 29.097 29.700 0.066 0.000 0.748 204 E HN 0.331 nan 8.360 nan 0.000 0.449 205 F N 0.734 120.658 119.950 -0.043 0.000 2.095 205 F HA -0.167 4.360 4.527 0.000 0.000 0.298 205 F C 1.883 177.641 175.800 -0.070 0.000 1.104 205 F CA 1.702 59.671 58.000 -0.052 0.000 1.232 205 F CB -0.280 38.674 39.000 -0.076 0.000 0.987 205 F HN 0.062 nan 8.300 nan 0.000 0.475 206 L N -0.266 120.877 121.223 -0.134 0.000 2.093 206 L HA -0.187 4.153 4.340 0.001 0.000 0.208 206 L C 2.137 178.790 176.870 -0.362 0.000 1.085 206 L CA 1.239 55.821 54.840 -0.429 0.000 0.755 206 L CB -0.875 40.721 42.059 -0.771 0.000 0.904 206 L HN 0.087 nan 8.230 nan 0.000 0.435 207 D N -0.107 120.216 120.400 -0.128 0.000 2.117 207 D HA -0.158 4.482 4.640 0.001 0.000 0.197 207 D C 2.219 178.510 176.300 -0.016 0.000 0.987 207 D CA 0.992 55.036 54.000 0.072 0.000 0.829 207 D CB -0.007 40.852 40.800 0.098 0.000 0.961 207 D HN 0.245 nan 8.370 nan 0.000 0.460 208 E N -0.005 120.140 120.200 -0.090 0.000 2.047 208 E HA -0.181 4.170 4.350 0.001 0.000 0.191 208 E C 2.064 178.561 176.600 -0.171 0.000 0.987 208 E CA 0.845 57.175 56.400 -0.117 0.000 0.799 208 E CB -0.625 29.000 29.700 -0.124 0.000 0.752 208 E HN 0.500 nan 8.360 nan 0.000 0.449 209 H N 1.130 119.971 119.070 -0.383 0.000 2.352 209 H HA -0.092 4.464 4.556 0.000 0.000 0.299 209 H C 2.227 177.449 175.328 -0.176 0.000 1.097 209 H CA 2.335 58.164 56.048 -0.364 0.000 1.311 209 H CB 0.027 29.457 29.762 -0.553 0.000 1.377 209 H HN 0.130 nan 8.280 nan 0.000 0.504 210 Q N 0.371 120.111 119.800 -0.100 0.000 2.084 210 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 210 Q C 1.947 177.890 176.000 -0.095 0.000 0.978 210 Q CA 1.734 57.512 55.803 -0.041 0.000 0.844 210 Q CB 0.055 28.891 28.738 0.163 0.000 0.898 210 Q HN 0.497 nan 8.270 nan 0.000 0.426 211 K N -0.263 120.088 120.400 -0.081 0.000 2.062 211 K HA -0.066 4.254 4.320 0.001 0.000 0.205 211 K C 2.153 178.687 176.600 -0.110 0.000 1.051 211 K CA 1.464 57.706 56.287 -0.074 0.000 0.941 211 K CB -0.047 32.423 32.500 -0.050 0.000 0.719 211 K HN 0.298 nan 8.250 nan 0.000 0.440 212 M N 0.260 119.764 119.600 -0.160 0.000 2.175 212 M HA -0.114 4.367 4.480 0.001 0.000 0.264 212 M C 1.939 178.122 176.300 -0.195 0.000 1.063 212 M CA 1.428 56.629 55.300 -0.164 0.000 1.119 212 M CB -0.338 32.155 32.600 -0.177 0.000 1.377 212 M HN 0.063 nan 8.290 nan 0.000 0.415 213 T N 0.199 114.573 114.554 -0.301 0.000 2.962 213 T HA -0.046 4.304 4.350 0.001 0.000 0.270 213 T C 1.704 176.320 174.700 -0.139 0.000 1.088 213 T CA 1.584 63.524 62.100 -0.267 0.000 1.127 213 T CB -0.189 68.452 68.868 -0.379 0.000 0.883 213 T HN 0.515 nan 8.240 nan 0.000 0.493 214 S N -0.103 115.529 115.700 -0.114 0.000 2.557 214 S HA 0.441 4.912 4.470 0.001 0.000 0.223 214 S C 1.701 176.267 174.600 -0.057 0.000 0.969 214 S CA 0.275 58.434 58.200 -0.069 0.000 0.927 214 S CB 0.097 63.265 63.200 -0.053 0.000 0.806 214 S HN 0.564 nan 8.310 nan 0.000 0.489 215 G N 1.401 110.161 108.800 -0.066 0.000 2.168 215 G HA2 -0.257 3.703 3.960 0.001 0.000 0.257 215 G HA3 -0.257 3.703 3.960 0.001 0.000 0.257 215 G C 0.118 174.992 174.900 -0.042 0.000 0.997 215 G CA 0.612 45.682 45.100 -0.051 0.000 0.708 215 G HN 0.485 nan 8.290 nan 0.000 0.520 216 K N 0.000 120.373 120.400 -0.046 0.000 2.780 216 K HA 0.000 4.320 4.320 0.001 0.000 0.191 216 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 216 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543