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 1nrj_1_B DATA FIRST_RESID 36 DATA SEQUENCE SYQPSIIIAG PQNSGKTSLL TLLTTDSVRP TVVSQEPLSA ADYDGSGVTL DATA SEQUENCE VDFPGHVKLR YKLSDYLKTR AKFVKGLIFM VDSTVDPKKL TTTAEFLVDI DATA SEQUENCE LSITESSCEN GIDILIACNK SELFTARPPS KIKDALESEI QKVIERRKKS DATA SEQUENCE LNEXXXXXXX XXXXXXXLDV LXXXXGFKFA NLEASVVAFE GSINKRKISQ DATA SEQUENCE WREWIDEKL 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.014 174.600 -0.977 0.000 1.055 36 S CA 0.000 57.891 58.200 -0.516 0.000 1.107 36 S CB 0.000 63.031 63.200 -0.282 0.000 0.593 37 Y N 1.268 120.825 120.300 -1.238 0.000 2.598 37 Y HA 0.541 5.091 4.550 -0.000 0.000 0.340 37 Y C 0.279 175.829 175.900 -0.583 0.000 1.038 37 Y CA -0.952 56.701 58.100 -0.744 0.000 1.100 37 Y CB 0.689 38.792 38.460 -0.595 0.000 1.281 37 Y HN 0.429 nan 8.280 nan 0.000 0.488 38 Q N 2.231 121.982 119.800 -0.081 0.000 2.364 38 Q HA 0.195 4.535 4.340 0.000 0.000 0.267 38 Q C -2.374 173.682 176.000 0.092 0.000 0.999 38 Q CA -1.785 54.024 55.803 0.009 0.000 0.886 38 Q CB 0.161 28.932 28.738 0.055 0.000 1.243 38 Q HN 0.293 nan 8.270 nan 0.000 0.415 39 P HA 0.019 nan 4.420 nan 0.000 0.268 39 P C -0.730 176.674 177.300 0.173 0.000 1.208 39 P CA 0.112 63.327 63.100 0.193 0.000 0.777 39 P CB 0.697 32.492 31.700 0.159 0.000 0.875 40 S N 0.827 116.644 115.700 0.195 0.000 2.588 40 S HA 0.738 5.208 4.470 0.000 0.000 0.275 40 S C -1.029 173.674 174.600 0.172 0.000 1.130 40 S CA -0.840 57.479 58.200 0.198 0.000 0.855 40 S CB 0.951 64.325 63.200 0.290 0.000 1.116 40 S HN 0.215 nan 8.310 nan 0.000 0.472 41 I N 1.486 122.141 120.570 0.143 0.000 2.465 41 I HA 0.477 4.647 4.170 0.000 0.000 0.291 41 I C -0.883 175.307 176.117 0.122 0.000 1.014 41 I CA -0.845 60.539 61.300 0.140 0.000 1.093 41 I CB 1.751 39.825 38.000 0.124 0.000 1.267 41 I HN 0.593 nan 8.210 nan 0.000 0.431 42 I N 6.583 127.236 120.570 0.138 0.000 2.392 42 I HA 0.425 4.596 4.170 0.000 0.000 0.295 42 I C -0.470 175.683 176.117 0.061 0.000 0.985 42 I CA -0.542 60.827 61.300 0.114 0.000 1.221 42 I CB 1.625 39.697 38.000 0.119 0.000 1.366 42 I HN 0.351 nan 8.210 nan 0.000 0.467 43 I N 5.758 126.348 120.570 0.033 0.000 2.389 43 I HA 0.648 4.819 4.170 0.000 0.000 0.288 43 I C -0.033 176.079 176.117 -0.008 0.000 0.999 43 I CA -0.157 61.117 61.300 -0.045 0.000 1.129 43 I CB 1.565 39.510 38.000 -0.093 0.000 1.288 43 I HN 0.627 nan 8.210 nan 0.000 0.444 44 A N 4.462 127.229 122.820 -0.089 0.000 2.532 44 A HA 1.049 5.369 4.320 0.000 0.000 0.290 44 A C -0.246 177.112 177.584 -0.377 0.000 1.143 44 A CA -0.294 51.681 52.037 -0.104 0.000 0.728 44 A CB 1.910 20.865 19.000 -0.076 0.000 1.317 44 A HN 1.005 nan 8.150 nan 0.000 0.414 45 G N -1.036 107.506 108.800 -0.429 0.000 2.361 45 G HA2 0.399 4.359 3.960 0.000 0.000 0.331 45 G HA3 0.399 4.359 3.960 0.000 0.000 0.331 45 G C -3.541 171.280 174.900 -0.131 0.000 1.324 45 G CA -0.408 44.215 45.100 -0.796 0.000 0.984 45 G HN 0.700 nan 8.290 nan 0.000 0.586 46 P HA 0.208 nan 4.420 nan 0.000 0.269 46 P C 0.090 177.391 177.300 0.002 0.000 1.217 46 P CA -0.047 63.089 63.100 0.060 0.000 0.783 46 P CB 0.307 32.019 31.700 0.019 0.000 0.898 47 Q N 1.125 120.936 119.800 0.018 0.000 2.386 47 Q HA -0.071 4.269 4.340 0.000 0.000 0.282 47 Q C 0.592 176.589 176.000 -0.004 0.000 1.050 47 Q CA 0.608 56.419 55.803 0.013 0.000 0.918 47 Q CB -0.246 28.507 28.738 0.024 0.000 1.266 47 Q HN 0.462 nan 8.270 nan 0.000 0.423 48 N N -0.934 117.764 118.700 -0.004 0.000 2.965 48 N HA -0.222 4.518 4.740 0.000 0.000 0.232 48 N C 0.573 176.073 175.510 -0.018 0.000 0.913 48 N CA 1.218 54.265 53.050 -0.005 0.000 0.981 48 N CB -1.262 37.227 38.487 0.004 0.000 1.077 48 N HN 0.604 nan 8.380 nan 0.000 0.589 49 S N -1.859 113.814 115.700 -0.045 0.000 2.414 49 S HA 0.347 4.817 4.470 0.000 0.000 0.227 49 S C 1.607 176.176 174.600 -0.050 0.000 1.022 49 S CA 1.267 59.425 58.200 -0.070 0.000 0.958 49 S CB 0.312 63.420 63.200 -0.153 0.000 0.797 49 S HN 1.378 nan 8.310 nan 0.000 0.493 50 G N 0.958 109.732 108.800 -0.044 0.000 2.151 50 G HA2 -0.149 3.811 3.960 0.000 0.000 0.140 50 G HA3 -0.149 3.811 3.960 0.000 0.000 0.140 50 G C 0.575 175.451 174.900 -0.039 0.000 1.020 50 G CA 0.115 45.204 45.100 -0.019 0.000 0.688 50 G HN 0.428 nan 8.290 nan 0.000 0.500 51 K N -0.116 120.240 120.400 -0.073 0.000 2.002 51 K HA -0.049 4.271 4.320 0.000 0.000 0.209 51 K C 2.510 179.075 176.600 -0.059 0.000 1.048 51 K CA 1.904 58.138 56.287 -0.089 0.000 0.930 51 K CB -0.304 32.141 32.500 -0.091 0.000 0.714 51 K HN 0.279 nan 8.250 nan 0.000 0.438 52 T N 1.035 115.563 114.554 -0.044 0.000 2.867 52 T HA -0.090 4.260 4.350 0.000 0.000 0.268 52 T C 2.081 176.771 174.700 -0.017 0.000 1.057 52 T CA 1.372 63.450 62.100 -0.036 0.000 1.136 52 T CB -0.166 68.683 68.868 -0.031 0.000 0.874 52 T HN 0.138 nan 8.240 nan 0.000 0.466 53 S N 1.515 117.212 115.700 -0.004 0.000 2.370 53 S HA -0.071 4.399 4.470 0.000 0.000 0.226 53 S C 1.921 176.542 174.600 0.034 0.000 1.033 53 S CA 0.823 59.034 58.200 0.017 0.000 1.011 53 S CB -0.503 62.714 63.200 0.028 0.000 0.852 53 S HN 0.275 nan 8.310 nan 0.000 0.457 54 L N 1.399 122.642 121.223 0.033 0.000 2.027 54 L HA 0.067 4.408 4.340 0.000 0.000 0.206 54 L C 2.084 178.968 176.870 0.023 0.000 1.074 54 L CA 1.469 56.345 54.840 0.061 0.000 0.745 54 L CB -0.840 41.237 42.059 0.029 0.000 0.898 54 L HN 0.242 nan 8.230 nan 0.000 0.433 55 L N -0.798 120.414 121.223 -0.018 0.000 2.083 55 L HA -0.191 4.149 4.340 0.000 0.000 0.209 55 L C 2.352 179.221 176.870 -0.001 0.000 1.083 55 L CA 2.304 57.123 54.840 -0.036 0.000 0.752 55 L CB -0.948 41.074 42.059 -0.061 0.000 0.899 55 L HN 0.356 nan 8.230 nan 0.000 0.433 56 T N -0.417 114.143 114.554 0.009 0.000 2.684 56 T HA -0.226 4.124 4.350 0.000 0.000 0.267 56 T C 1.775 176.501 174.700 0.043 0.000 1.036 56 T CA 1.753 63.867 62.100 0.023 0.000 1.148 56 T CB -0.437 68.441 68.868 0.017 0.000 0.863 56 T HN 0.261 nan 8.240 nan 0.000 0.436 57 L N 0.879 122.131 121.223 0.049 0.000 2.046 57 L HA 0.047 4.387 4.340 0.000 0.000 0.208 57 L C 2.169 179.090 176.870 0.086 0.000 1.077 57 L CA 1.564 56.441 54.840 0.062 0.000 0.747 57 L CB -0.743 41.357 42.059 0.069 0.000 0.896 57 L HN 0.262 nan 8.230 nan 0.000 0.432 58 L N -1.064 120.213 121.223 0.091 0.000 2.083 58 L HA -0.169 4.171 4.340 0.000 0.000 0.209 58 L C 2.206 179.225 176.870 0.247 0.000 1.083 58 L CA 1.724 56.649 54.840 0.141 0.000 0.752 58 L CB -0.929 41.133 42.059 0.004 0.000 0.899 58 L HN 0.505 nan 8.230 nan 0.000 0.433 59 T N -6.324 108.337 114.554 0.178 0.000 3.037 59 T HA -0.001 4.349 4.350 0.000 0.000 0.251 59 T C 1.418 176.187 174.700 0.116 0.000 1.079 59 T CA 0.784 63.008 62.100 0.206 0.000 1.067 59 T CB 0.055 69.015 68.868 0.152 0.000 0.948 59 T HN 0.374 nan 8.240 nan 0.000 0.496 60 T N -1.901 112.703 114.554 0.083 0.000 3.041 60 T HA 0.199 4.550 4.350 0.000 0.000 0.276 60 T C 0.226 174.952 174.700 0.044 0.000 0.948 60 T CA 0.257 62.389 62.100 0.052 0.000 0.885 60 T CB 0.087 68.978 68.868 0.038 0.000 1.175 60 T HN 0.204 nan 8.240 nan 0.000 0.529 61 D N 1.638 122.070 120.400 0.053 0.000 3.012 61 D HA -0.143 4.498 4.640 0.000 0.000 0.222 61 D C 0.092 176.410 176.300 0.030 0.000 1.167 61 D CA 1.461 55.486 54.000 0.042 0.000 0.854 61 D CB -1.780 39.039 40.800 0.032 0.000 1.107 61 D HN 0.811 nan 8.370 nan 0.000 0.421 62 S N -1.861 113.857 115.700 0.031 0.000 2.595 62 S HA 0.691 5.161 4.470 0.000 0.000 0.281 62 S C -0.568 174.047 174.600 0.024 0.000 1.117 62 S CA -0.792 57.422 58.200 0.023 0.000 0.873 62 S CB 3.245 66.457 63.200 0.019 0.000 1.108 62 S HN -0.043 nan 8.310 nan 0.000 0.477 63 V N 2.149 122.074 119.914 0.019 0.000 2.370 63 V HA 0.637 4.757 4.120 0.000 0.000 0.283 63 V C -0.050 176.053 176.094 0.015 0.000 1.023 63 V CA -0.451 61.860 62.300 0.019 0.000 0.857 63 V CB 0.907 32.740 31.823 0.016 0.000 0.985 63 V HN 0.902 nan 8.190 nan 0.000 0.443 64 R N 3.948 124.457 120.500 0.015 0.000 2.837 64 R HA 0.671 5.011 4.340 0.000 0.000 0.271 64 R C -2.734 173.571 176.300 0.009 0.000 0.993 64 R CA -1.714 54.392 56.100 0.011 0.000 0.931 64 R CB 1.553 31.859 30.300 0.010 0.000 1.206 64 R HN 0.463 nan 8.270 nan 0.000 0.474 65 P HA 0.090 nan 4.420 nan 0.000 0.268 65 P C -0.915 176.388 177.300 0.004 0.000 1.204 65 P CA -0.184 62.920 63.100 0.006 0.000 0.768 65 P CB 0.767 32.470 31.700 0.005 0.000 0.842 66 T N -1.071 113.485 114.554 0.004 0.000 2.901 66 T HA 0.746 5.096 4.350 0.000 0.000 0.293 66 T C -0.162 174.539 174.700 0.001 0.000 1.084 66 T CA -0.768 61.333 62.100 0.001 0.000 1.008 66 T CB 1.367 70.235 68.868 -0.001 0.000 1.170 66 T HN 0.296 nan 8.240 nan 0.000 0.509 67 V N -1.653 118.260 119.914 -0.001 0.000 3.156 67 V HA 0.814 4.934 4.120 0.000 0.000 0.311 67 V C 0.026 176.119 176.094 -0.001 0.000 1.208 67 V CA -1.377 60.923 62.300 -0.000 0.000 1.063 67 V CB 1.237 33.059 31.823 -0.001 0.000 1.098 67 V HN 0.898 nan 8.190 nan 0.000 0.452 68 V N 2.129 122.045 119.914 0.003 0.000 2.584 68 V HA 0.108 4.229 4.120 0.000 0.000 0.303 68 V C 0.819 176.909 176.094 -0.006 0.000 1.035 68 V CA 0.717 63.021 62.300 0.007 0.000 1.172 68 V CB 0.414 32.246 31.823 0.014 0.000 0.896 68 V HN 0.981 nan 8.190 nan 0.000 0.486 69 S N 4.781 120.478 115.700 -0.006 0.000 2.537 69 S HA 0.265 4.735 4.470 0.000 0.000 0.275 69 S C 0.671 175.258 174.600 -0.021 0.000 1.272 69 S CA -0.598 57.590 58.200 -0.019 0.000 1.050 69 S CB 1.448 64.632 63.200 -0.028 0.000 0.961 69 S HN 0.807 nan 8.310 nan 0.000 0.496 70 Q N 0.442 120.224 119.800 -0.031 0.000 2.317 70 Q HA 0.203 4.543 4.340 0.000 0.000 0.220 70 Q C -0.266 175.717 176.000 -0.028 0.000 0.873 70 Q CA 0.359 56.144 55.803 -0.031 0.000 0.936 70 Q CB 0.593 29.311 28.738 -0.032 0.000 1.105 70 Q HN 0.559 nan 8.270 nan 0.000 0.520 71 E N 0.570 120.742 120.200 -0.046 0.000 2.383 71 E HA 0.370 4.720 4.350 0.000 0.000 0.275 71 E C -2.703 173.819 176.600 -0.129 0.000 0.918 71 E CA -2.176 54.184 56.400 -0.066 0.000 0.764 71 E CB 1.639 31.311 29.700 -0.047 0.000 1.252 71 E HN -0.137 nan 8.360 nan 0.000 0.449 72 P HA 0.156 nan 4.420 nan 0.000 0.271 72 P C -0.576 176.559 177.300 -0.275 0.000 1.218 72 P CA -0.536 62.326 63.100 -0.398 0.000 0.780 72 P CB 0.414 31.658 31.700 -0.761 0.000 0.901 73 L N 2.403 123.466 121.223 -0.267 0.000 2.287 73 L HA 0.466 4.806 4.340 0.000 0.000 0.287 73 L C -0.560 176.204 176.870 -0.177 0.000 1.022 73 L CA 0.196 54.933 54.840 -0.172 0.000 0.814 73 L CB 0.871 42.858 42.059 -0.121 0.000 1.217 73 L HN 0.240 nan 8.230 nan 0.000 0.420 74 S N 3.711 119.340 115.700 -0.118 0.000 2.513 74 S HA 0.883 5.353 4.470 0.000 0.000 0.299 74 S C -0.548 174.037 174.600 -0.024 0.000 1.087 74 S CA -0.497 57.653 58.200 -0.083 0.000 1.012 74 S CB 1.788 64.951 63.200 -0.062 0.000 1.044 74 S HN 0.832 nan 8.310 nan 0.000 0.485 75 A N 2.009 124.830 122.820 0.002 0.000 2.431 75 A HA 0.755 5.075 4.320 0.000 0.000 0.318 75 A C 0.122 177.764 177.584 0.097 0.000 1.330 75 A CA -0.683 51.392 52.037 0.062 0.000 0.804 75 A CB 0.028 19.086 19.000 0.097 0.000 1.135 75 A HN 0.993 nan 8.150 nan 0.000 0.483 76 A N 2.213 125.083 122.820 0.083 0.000 2.371 76 A HA 0.533 4.853 4.320 0.000 0.000 0.257 76 A C 0.657 178.303 177.584 0.103 0.000 1.089 76 A CA 0.478 52.568 52.037 0.088 0.000 0.794 76 A CB -0.058 18.980 19.000 0.063 0.000 1.029 76 A HN 1.279 nan 8.150 nan 0.000 0.488 77 D N -0.947 119.516 120.400 0.105 0.000 2.689 77 D HA -0.225 4.415 4.640 0.000 0.000 0.237 77 D C -0.434 175.927 176.300 0.103 0.000 1.148 77 D CA 0.994 55.046 54.000 0.087 0.000 0.656 77 D CB -1.650 39.180 40.800 0.049 0.000 1.050 77 D HN 0.609 nan 8.370 nan 0.000 0.426 78 Y N 1.343 121.662 120.300 0.031 0.000 2.721 78 Y HA 0.149 4.699 4.550 -0.000 0.000 0.329 78 Y C 0.988 176.905 175.900 0.027 0.000 1.211 78 Y CA 0.757 58.875 58.100 0.030 0.000 1.512 78 Y CB 0.311 38.794 38.460 0.038 0.000 1.249 78 Y HN 0.171 nan 8.280 nan 0.000 0.549 79 D N 3.986 124.032 120.400 -0.591 0.000 2.792 79 D HA -0.210 4.430 4.640 0.000 0.000 0.231 79 D C 1.116 177.316 176.300 -0.167 0.000 1.160 79 D CA 1.809 55.553 54.000 -0.427 0.000 0.697 79 D CB -1.420 39.085 40.800 -0.491 0.000 1.070 79 D HN 1.188 nan 8.370 nan 0.000 0.426 80 G N -1.017 107.728 108.800 -0.091 0.000 2.153 80 G HA2 -0.359 3.601 3.960 0.000 0.000 0.252 80 G HA3 -0.359 3.601 3.960 0.000 0.000 0.252 80 G C 1.010 175.906 174.900 -0.008 0.000 0.994 80 G CA 1.334 46.411 45.100 -0.037 0.000 0.698 80 G HN 1.044 nan 8.290 nan 0.000 0.521 81 S N -1.000 114.708 115.700 0.013 0.000 2.548 81 S HA 0.421 4.891 4.470 0.000 0.000 0.215 81 S C 2.260 176.893 174.600 0.055 0.000 0.976 81 S CA 1.264 59.489 58.200 0.041 0.000 0.908 81 S CB 0.351 63.597 63.200 0.077 0.000 0.781 81 S HN 2.299 nan 8.310 nan 0.000 0.519 82 G N 0.544 109.378 108.800 0.057 0.000 2.212 82 G HA2 -0.264 3.696 3.960 0.000 0.000 0.266 82 G HA3 -0.264 3.696 3.960 0.000 0.000 0.266 82 G C 0.085 175.034 174.900 0.083 0.000 0.978 82 G CA 0.228 45.365 45.100 0.060 0.000 0.632 82 G HN 0.749 nan 8.290 nan 0.000 0.537 83 V N 1.668 121.646 119.914 0.107 0.000 2.509 83 V HA 0.579 4.699 4.120 0.000 0.000 0.284 83 V C 0.765 176.945 176.094 0.143 0.000 1.047 83 V CA 0.036 62.411 62.300 0.125 0.000 0.952 83 V CB 1.591 33.489 31.823 0.125 0.000 0.988 83 V HN 0.259 nan 8.190 nan 0.000 0.469 84 T N 6.405 121.037 114.554 0.130 0.000 2.806 84 T HA 0.540 4.890 4.350 0.000 0.000 0.290 84 T C -0.154 174.595 174.700 0.082 0.000 0.966 84 T CA -0.250 61.920 62.100 0.117 0.000 1.060 84 T CB 0.561 69.503 68.868 0.124 0.000 0.927 84 T HN 0.360 nan 8.240 nan 0.000 0.485 85 L N 3.473 124.710 121.223 0.023 0.000 2.289 85 L HA 0.698 5.038 4.340 0.000 0.000 0.285 85 L C -0.137 176.696 176.870 -0.061 0.000 1.049 85 L CA -0.894 53.914 54.840 -0.052 0.000 0.804 85 L CB 1.310 43.254 42.059 -0.192 0.000 1.195 85 L HN 0.319 nan 8.230 nan 0.000 0.428 86 V N 2.721 122.589 119.914 -0.076 0.000 2.638 86 V HA 0.404 4.524 4.120 0.000 0.000 0.306 86 V C -1.298 174.672 176.094 -0.207 0.000 1.052 86 V CA -0.424 61.759 62.300 -0.195 0.000 0.885 86 V CB 2.287 33.929 31.823 -0.301 0.000 0.999 86 V HN 0.825 nan 8.190 nan 0.000 0.424 87 D N 5.894 126.130 120.400 -0.273 0.000 2.329 87 D HA 0.380 5.021 4.640 0.000 0.000 0.232 87 D C -0.967 175.137 176.300 -0.327 0.000 1.088 87 D CA -0.032 53.848 54.000 -0.199 0.000 0.835 87 D CB 0.775 41.489 40.800 -0.144 0.000 1.078 87 D HN 0.332 nan 8.370 nan 0.000 0.495 88 F N 4.109 123.987 119.950 -0.120 0.000 2.404 88 F HA 0.377 4.904 4.527 -0.000 0.000 0.345 88 F C -1.531 174.237 175.800 -0.054 0.000 1.110 88 F CA -2.060 55.879 58.000 -0.103 0.000 1.130 88 F CB 1.303 40.241 39.000 -0.103 0.000 1.129 88 F HN 0.248 nan 8.300 nan 0.000 0.500 89 P HA 0.009 nan 4.420 nan 0.000 0.266 89 P C 0.569 177.942 177.300 0.122 0.000 1.193 89 P CA 0.344 63.486 63.100 0.070 0.000 0.770 89 P CB 0.621 32.344 31.700 0.038 0.000 0.836 90 G N 0.744 109.608 108.800 0.107 0.000 2.939 90 G HA2 -0.076 3.884 3.960 0.000 0.000 0.210 90 G HA3 -0.076 3.884 3.960 0.000 0.000 0.210 90 G C 0.450 175.375 174.900 0.043 0.000 1.160 90 G CA 0.239 45.413 45.100 0.123 0.000 0.770 90 G HN 0.598 nan 8.290 nan 0.000 0.543 91 H N 1.809 120.864 119.070 -0.025 0.000 2.929 91 H HA 0.051 4.607 4.556 0.000 0.000 0.317 91 H C 2.061 177.341 175.328 -0.081 0.000 1.031 91 H CA 0.400 56.423 56.048 -0.041 0.000 1.466 91 H CB 1.607 31.360 29.762 -0.015 0.000 1.482 91 H HN 0.038 nan 8.280 nan 0.000 0.561 92 V N 3.335 123.013 119.914 -0.394 0.000 2.311 92 V HA -0.325 3.795 4.120 0.000 0.000 0.256 92 V C 2.079 178.150 176.094 -0.038 0.000 1.077 92 V CA 2.201 64.347 62.300 -0.255 0.000 1.067 92 V CB -0.927 30.729 31.823 -0.278 0.000 0.659 92 V HN 0.423 nan 8.190 nan 0.000 0.451 93 K N -0.143 120.386 120.400 0.215 0.000 2.486 93 K HA 0.390 4.710 4.320 0.000 0.000 0.194 93 K C 1.668 178.444 176.600 0.293 0.000 1.033 93 K CA 0.986 57.427 56.287 0.256 0.000 1.004 93 K CB -0.374 32.304 32.500 0.297 0.000 0.798 93 K HN 0.764 nan 8.250 nan 0.000 0.495 94 L N -0.362 121.001 121.223 0.233 0.000 2.808 94 L HA 0.273 4.614 4.340 0.000 0.000 0.246 94 L C 1.917 178.698 176.870 -0.149 0.000 1.153 94 L CA -0.188 54.706 54.840 0.090 0.000 0.956 94 L CB 0.041 42.123 42.059 0.038 0.000 1.270 94 L HN -0.007 nan 8.230 nan 0.000 0.528 95 R N 0.592 121.069 120.500 -0.039 0.000 2.152 95 R HA -0.178 4.162 4.340 0.000 0.000 0.232 95 R C 2.104 178.358 176.300 -0.076 0.000 1.117 95 R CA 1.418 57.449 56.100 -0.115 0.000 0.981 95 R CB -0.594 29.607 30.300 -0.165 0.000 0.870 95 R HN 0.555 nan 8.270 nan 0.000 0.451 96 Y N 0.678 120.977 120.300 -0.002 0.000 2.384 96 Y HA -0.082 4.468 4.550 0.000 0.000 0.289 96 Y C 1.624 177.544 175.900 0.034 0.000 1.152 96 Y CA 0.680 58.788 58.100 0.013 0.000 1.258 96 Y CB -0.429 38.043 38.460 0.021 0.000 0.979 96 Y HN -0.132 nan 8.280 nan 0.000 0.549 97 K N 0.401 120.351 120.400 -0.751 0.000 2.025 97 K HA -0.117 4.203 4.320 0.000 0.000 0.207 97 K C 1.991 178.478 176.600 -0.189 0.000 1.049 97 K CA 1.529 57.593 56.287 -0.371 0.000 0.933 97 K CB -0.402 31.936 32.500 -0.270 0.000 0.714 97 K HN 0.338 nan 8.250 nan 0.000 0.438 98 L N 1.381 122.353 121.223 -0.418 0.000 2.056 98 L HA -0.128 4.212 4.340 0.000 0.000 0.207 98 L C 2.044 178.738 176.870 -0.293 0.000 1.078 98 L CA 1.740 56.127 54.840 -0.754 0.000 0.749 98 L CB -0.471 41.230 42.059 -0.598 0.000 0.901 98 L HN -0.008 nan 8.230 nan 0.000 0.433 99 S N -0.150 115.488 115.700 -0.104 0.000 2.370 99 S HA -0.201 4.270 4.470 0.000 0.000 0.226 99 S C 1.615 176.233 174.600 0.029 0.000 1.033 99 S CA 1.492 59.689 58.200 -0.004 0.000 1.011 99 S CB -0.532 62.695 63.200 0.045 0.000 0.852 99 S HN 0.554 nan 8.310 nan 0.000 0.457 100 D N -0.106 120.334 120.400 0.067 0.000 2.117 100 D HA -0.073 4.568 4.640 0.000 0.000 0.198 100 D C 1.625 177.979 176.300 0.090 0.000 0.982 100 D CA 0.867 54.927 54.000 0.099 0.000 0.828 100 D CB -0.347 40.552 40.800 0.164 0.000 0.967 100 D HN 0.479 nan 8.370 nan 0.000 0.464 101 Y N 1.359 121.626 120.300 -0.055 0.000 2.145 101 Y HA -0.149 4.401 4.550 0.000 0.000 0.286 101 Y C 2.212 178.062 175.900 -0.085 0.000 1.145 101 Y CA 1.336 59.403 58.100 -0.055 0.000 1.148 101 Y CB -0.367 38.080 38.460 -0.021 0.000 0.981 101 Y HN -0.095 nan 8.280 nan 0.000 0.507 102 L N 0.012 121.295 121.223 0.098 0.000 2.083 102 L HA -0.249 4.091 4.340 0.000 0.000 0.209 102 L C 2.291 179.144 176.870 -0.028 0.000 1.083 102 L CA 1.230 56.084 54.840 0.023 0.000 0.752 102 L CB -0.526 41.551 42.059 0.029 0.000 0.899 102 L HN 0.137 nan 8.230 nan 0.000 0.433 103 K N -0.345 120.046 120.400 -0.015 0.000 2.148 103 K HA -0.114 4.206 4.320 0.000 0.000 0.204 103 K C 2.116 178.692 176.600 -0.041 0.000 1.050 103 K CA 1.803 58.082 56.287 -0.014 0.000 0.942 103 K CB -1.003 31.503 32.500 0.011 0.000 0.724 103 K HN 0.477 nan 8.250 nan 0.000 0.446 104 T N -2.151 112.340 114.554 -0.105 0.000 3.009 104 T HA 0.095 4.445 4.350 0.000 0.000 0.258 104 T C 1.755 176.292 174.700 -0.272 0.000 1.063 104 T CA 0.280 62.285 62.100 -0.158 0.000 1.139 104 T CB 0.187 68.936 68.868 -0.200 0.000 0.890 104 T HN 0.117 nan 8.240 nan 0.000 0.471 105 R N -0.397 119.889 120.500 -0.358 0.000 2.531 105 R HA 0.548 4.888 4.340 0.000 0.000 0.316 105 R C 2.371 178.620 176.300 -0.086 0.000 0.955 105 R CA 0.414 56.295 56.100 -0.364 0.000 1.120 105 R CB 0.222 30.015 30.300 -0.845 0.000 1.361 105 R HN 0.381 nan 8.270 nan 0.000 0.534 106 A N 1.743 124.522 122.820 -0.068 0.000 1.986 106 A HA -0.221 4.099 4.320 0.000 0.000 0.220 106 A C 1.687 179.243 177.584 -0.047 0.000 1.171 106 A CA 1.441 53.464 52.037 -0.024 0.000 0.640 106 A CB -0.178 18.812 19.000 -0.017 0.000 0.811 106 A HN 0.173 nan 8.150 nan 0.000 0.451 107 K N -1.820 118.505 120.400 -0.125 0.000 2.442 107 K HA -0.024 4.296 4.320 0.000 0.000 0.198 107 K C 0.270 176.562 176.600 -0.514 0.000 1.042 107 K CA 0.930 57.020 56.287 -0.329 0.000 0.958 107 K CB -0.143 32.098 32.500 -0.432 0.000 0.766 107 K HN 0.572 nan 8.250 nan 0.000 0.474 108 F N -0.456 119.500 119.950 0.010 0.000 2.682 108 F HA 0.125 4.652 4.527 -0.000 0.000 0.308 108 F C 0.248 176.074 175.800 0.043 0.000 1.093 108 F CA -0.492 57.530 58.000 0.036 0.000 1.244 108 F CB 0.737 39.776 39.000 0.065 0.000 1.052 108 F HN -0.346 nan 8.300 nan 0.000 0.573 109 V N 1.814 121.815 119.914 0.145 0.000 2.432 109 V HA 0.092 4.212 4.120 0.000 0.000 0.271 109 V C 0.997 177.148 176.094 0.095 0.000 1.046 109 V CA -0.250 62.139 62.300 0.149 0.000 0.945 109 V CB 1.322 33.238 31.823 0.154 0.000 0.992 109 V HN 0.243 nan 8.190 nan 0.000 0.471 110 K N 3.373 123.827 120.400 0.091 0.000 2.361 110 K HA 0.341 4.661 4.320 0.000 0.000 0.196 110 K C 0.772 177.370 176.600 -0.002 0.000 1.039 110 K CA 0.615 56.918 56.287 0.027 0.000 1.001 110 K CB 0.606 33.109 32.500 0.006 0.000 0.795 110 K HN 0.834 nan 8.250 nan 0.000 0.495 111 G N 0.891 109.742 108.800 0.085 0.000 2.519 111 G HA2 0.404 4.364 3.960 0.000 0.000 0.292 111 G HA3 0.404 4.364 3.960 0.000 0.000 0.292 111 G C -2.363 172.725 174.900 0.313 0.000 1.507 111 G CA -0.833 44.388 45.100 0.202 0.000 0.806 111 G HN 0.032 nan 8.290 nan 0.000 0.523 112 L N 0.830 122.266 121.223 0.355 0.000 2.410 112 L HA 0.768 5.109 4.340 0.000 0.000 0.270 112 L C -0.783 176.115 176.870 0.047 0.000 0.983 112 L CA -1.081 53.866 54.840 0.179 0.000 0.822 112 L CB 1.622 43.735 42.059 0.090 0.000 1.285 112 L HN 0.485 nan 8.230 nan 0.000 0.409 113 I N 4.786 125.317 120.570 -0.066 0.000 2.307 113 I HA 0.213 4.383 4.170 0.000 0.000 0.289 113 I C -0.970 175.021 176.117 -0.209 0.000 1.021 113 I CA -0.246 60.878 61.300 -0.294 0.000 1.224 113 I CB 1.044 38.834 38.000 -0.350 0.000 1.376 113 I HN 0.489 nan 8.210 nan 0.000 0.470 114 F N 8.195 127.920 119.950 -0.375 0.000 2.334 114 F HA 0.460 4.987 4.527 0.000 0.000 0.367 114 F C 0.005 175.596 175.800 -0.348 0.000 1.115 114 F CA -0.579 57.214 58.000 -0.344 0.000 1.116 114 F CB 0.978 39.784 39.000 -0.323 0.000 1.230 114 F HN 0.403 nan 8.300 nan 0.000 0.484 115 M N 7.924 127.129 119.600 -0.659 0.000 2.264 115 M HA 0.619 5.100 4.480 0.000 0.000 0.352 115 M C -1.357 174.635 176.300 -0.514 0.000 1.173 115 M CA -0.656 54.330 55.300 -0.523 0.000 1.075 115 M CB 1.018 33.362 32.600 -0.427 0.000 1.621 115 M HN 0.448 nan 8.290 nan 0.000 0.457 116 V N 1.166 120.906 119.914 -0.290 0.000 2.914 116 V HA 0.545 4.665 4.120 0.000 0.000 0.314 116 V C -0.880 175.174 176.094 -0.066 0.000 1.084 116 V CA -1.009 61.191 62.300 -0.166 0.000 0.963 116 V CB 1.832 33.613 31.823 -0.070 0.000 1.025 116 V HN 0.816 nan 8.190 nan 0.000 0.432 117 D N 2.435 122.812 120.400 -0.039 0.000 2.339 117 D HA 0.236 4.876 4.640 0.000 0.000 0.256 117 D C 1.189 177.499 176.300 0.018 0.000 1.214 117 D CA 0.495 54.497 54.000 0.003 0.000 0.877 117 D CB 1.658 42.459 40.800 0.001 0.000 1.111 117 D HN 0.658 nan 8.370 nan 0.000 0.478 118 S N 2.016 117.737 115.700 0.035 0.000 2.469 118 S HA -0.155 4.316 4.470 0.000 0.000 0.238 118 S C 1.842 176.456 174.600 0.024 0.000 0.998 118 S CA 1.444 59.664 58.200 0.034 0.000 0.957 118 S CB -0.165 63.062 63.200 0.044 0.000 0.764 118 S HN 0.780 nan 8.310 nan 0.000 0.514 119 T N -0.658 113.910 114.554 0.024 0.000 3.113 119 T HA 0.173 4.523 4.350 0.000 0.000 0.256 119 T C 0.593 175.306 174.700 0.023 0.000 1.131 119 T CA -0.114 62.000 62.100 0.023 0.000 1.074 119 T CB -0.402 68.484 68.868 0.031 0.000 0.944 119 T HN 0.028 nan 8.240 nan 0.000 0.516 120 V N 3.054 122.981 119.914 0.022 0.000 2.740 120 V HA 0.137 4.257 4.120 0.000 0.000 0.303 120 V C 0.689 176.797 176.094 0.023 0.000 1.054 120 V CA -0.729 61.585 62.300 0.023 0.000 1.106 120 V CB 0.717 32.554 31.823 0.024 0.000 0.957 120 V HN 0.475 nan 8.190 nan 0.000 0.486 121 D N 7.127 127.540 120.400 0.022 0.000 2.434 121 D HA 0.048 4.688 4.640 0.000 0.000 0.252 121 D C -1.300 175.014 176.300 0.023 0.000 1.185 121 D CA -1.587 52.425 54.000 0.020 0.000 0.886 121 D CB 1.613 42.425 40.800 0.019 0.000 1.148 121 D HN 0.281 nan 8.370 nan 0.000 0.483 122 P HA -0.087 nan 4.420 nan 0.000 0.226 122 P C 0.600 177.914 177.300 0.024 0.000 1.153 122 P CA 0.577 63.693 63.100 0.026 0.000 0.777 122 P CB 0.327 32.041 31.700 0.024 0.000 0.794 123 K N 0.190 120.601 120.400 0.019 0.000 2.487 123 K HA 0.070 4.390 4.320 0.000 0.000 0.192 123 K C 0.735 177.344 176.600 0.015 0.000 1.027 123 K CA 0.354 56.650 56.287 0.015 0.000 1.054 123 K CB 0.003 32.511 32.500 0.012 0.000 0.824 123 K HN 0.327 nan 8.250 nan 0.000 0.510 124 K N 0.801 121.212 120.400 0.019 0.000 3.167 124 K HA 0.290 4.610 4.320 0.000 0.000 0.208 124 K C 0.368 176.984 176.600 0.025 0.000 1.159 124 K CA -0.071 56.227 56.287 0.019 0.000 1.018 124 K CB 0.516 33.026 32.500 0.017 0.000 0.927 124 K HN -0.098 nan 8.250 nan 0.000 0.476 125 L N 0.338 121.578 121.223 0.029 0.000 2.769 125 L HA 0.081 4.421 4.340 0.000 0.000 0.240 125 L C 1.355 178.249 176.870 0.040 0.000 1.163 125 L CA 0.078 54.944 54.840 0.043 0.000 0.962 125 L CB 0.095 42.185 42.059 0.051 0.000 1.258 125 L HN 0.247 nan 8.230 nan 0.000 0.513 126 T N -0.098 114.470 114.554 0.023 0.000 2.607 126 T HA -0.235 4.115 4.350 0.000 0.000 0.267 126 T C 2.087 176.803 174.700 0.026 0.000 1.049 126 T CA 2.467 64.574 62.100 0.013 0.000 1.162 126 T CB -0.265 68.604 68.868 0.002 0.000 0.863 126 T HN 0.570 nan 8.240 nan 0.000 0.424 127 T N 0.239 114.813 114.554 0.033 0.000 2.803 127 T HA -0.139 4.212 4.350 0.000 0.000 0.269 127 T C 2.043 176.814 174.700 0.118 0.000 1.052 127 T CA 1.829 63.957 62.100 0.046 0.000 1.136 127 T CB -1.006 67.874 68.868 0.020 0.000 0.864 127 T HN 0.330 nan 8.240 nan 0.000 0.467 128 T N 1.934 116.573 114.554 0.143 0.000 2.770 128 T HA 0.233 4.583 4.350 0.000 0.000 0.263 128 T C 2.526 177.365 174.700 0.232 0.000 1.039 128 T CA 1.053 63.307 62.100 0.256 0.000 1.142 128 T CB -0.794 68.206 68.868 0.220 0.000 0.868 128 T HN 0.588 nan 8.240 nan 0.000 0.435 129 A N 1.717 124.599 122.820 0.103 0.000 1.940 129 A HA -0.164 4.156 4.320 0.000 0.000 0.219 129 A C 2.165 179.739 177.584 -0.017 0.000 1.176 129 A CA 1.725 53.765 52.037 0.005 0.000 0.631 129 A CB -0.571 18.409 19.000 -0.034 0.000 0.814 129 A HN 0.583 nan 8.150 nan 0.000 0.446 130 E N -1.244 118.973 120.200 0.028 0.000 2.051 130 E HA -0.170 4.180 4.350 0.000 0.000 0.192 130 E C 1.839 178.505 176.600 0.109 0.000 0.991 130 E CA 1.174 57.588 56.400 0.023 0.000 0.799 130 E CB -0.303 29.407 29.700 0.015 0.000 0.748 130 E HN 0.607 nan 8.360 nan 0.000 0.449 131 F N 1.648 121.600 119.950 0.003 0.000 2.046 131 F HA -0.201 4.326 4.527 0.001 0.000 0.297 131 F C 2.183 177.959 175.800 -0.039 0.000 1.123 131 F CA 1.107 59.138 58.000 0.051 0.000 1.199 131 F CB -0.811 38.304 39.000 0.192 0.000 0.972 131 F HN 0.029 nan 8.300 nan 0.000 0.474 132 L N -0.132 121.037 121.223 -0.090 0.000 2.083 132 L HA -0.128 4.212 4.340 0.000 0.000 0.209 132 L C 2.442 179.157 176.870 -0.257 0.000 1.083 132 L CA 1.479 56.001 54.840 -0.530 0.000 0.752 132 L CB -1.139 40.440 42.059 -0.800 0.000 0.899 132 L HN 0.077 nan 8.230 nan 0.000 0.433 133 V N -0.706 119.100 119.914 -0.179 0.000 2.548 133 V HA -0.197 3.924 4.120 0.000 0.000 0.249 133 V C 2.031 178.075 176.094 -0.084 0.000 1.055 133 V CA 1.801 63.988 62.300 -0.187 0.000 1.065 133 V CB -0.396 31.260 31.823 -0.278 0.000 0.681 133 V HN 0.477 nan 8.190 nan 0.000 0.462 134 D N 0.126 120.517 120.400 -0.015 0.000 2.144 134 D HA -0.137 4.504 4.640 0.000 0.000 0.199 134 D C 1.999 178.323 176.300 0.040 0.000 0.984 134 D CA 1.635 55.654 54.000 0.033 0.000 0.834 134 D CB -0.141 40.712 40.800 0.088 0.000 0.955 134 D HN 0.477 nan 8.370 nan 0.000 0.465 135 I N 0.368 120.957 120.570 0.032 0.000 2.142 135 I HA -0.238 3.932 4.170 0.000 0.000 0.240 135 I C 2.375 178.482 176.117 -0.017 0.000 1.078 135 I CA 0.762 62.059 61.300 -0.005 0.000 1.343 135 I CB -0.147 37.804 38.000 -0.081 0.000 1.046 135 I HN -0.025 nan 8.210 nan 0.000 0.405 136 L N -0.238 120.965 121.223 -0.034 0.000 2.131 136 L HA -0.179 4.161 4.340 0.000 0.000 0.210 136 L C 2.635 179.518 176.870 0.021 0.000 1.092 136 L CA 0.937 55.782 54.840 0.008 0.000 0.759 136 L CB -0.494 41.592 42.059 0.044 0.000 0.903 136 L HN 0.187 nan 8.230 nan 0.000 0.435 137 S N 0.083 115.786 115.700 0.005 0.000 2.382 137 S HA -0.119 4.351 4.470 0.000 0.000 0.228 137 S C 1.920 176.529 174.600 0.014 0.000 1.027 137 S CA 1.241 59.447 58.200 0.011 0.000 0.991 137 S CB -0.163 63.038 63.200 0.001 0.000 0.823 137 S HN 0.302 nan 8.310 nan 0.000 0.469 138 I N 1.454 122.032 120.570 0.013 0.000 2.193 138 I HA -0.149 4.021 4.170 0.000 0.000 0.240 138 I C 2.878 179.003 176.117 0.013 0.000 1.084 138 I CA 1.541 62.849 61.300 0.013 0.000 1.365 138 I CB -0.897 37.112 38.000 0.015 0.000 1.064 138 I HN 0.395 nan 8.210 nan 0.000 0.410 139 T N -1.658 112.905 114.554 0.016 0.000 2.788 139 T HA -0.127 4.223 4.350 0.000 0.000 0.268 139 T C 1.721 176.432 174.700 0.020 0.000 1.044 139 T CA 1.043 63.154 62.100 0.019 0.000 1.139 139 T CB -0.268 68.615 68.868 0.025 0.000 0.867 139 T HN 0.232 nan 8.240 nan 0.000 0.454 140 E N 1.489 121.704 120.200 0.026 0.000 2.216 140 E HA -0.012 4.338 4.350 0.000 0.000 0.192 140 E C 2.576 179.185 176.600 0.016 0.000 0.988 140 E CA 1.273 57.689 56.400 0.027 0.000 0.834 140 E CB -0.115 29.611 29.700 0.043 0.000 0.772 140 E HN 0.793 nan 8.360 nan 0.000 0.479 141 S N -0.666 115.042 115.700 0.014 0.000 2.503 141 S HA 0.100 4.570 4.470 0.000 0.000 0.217 141 S C 1.877 176.478 174.600 0.001 0.000 0.999 141 S CA 0.198 58.402 58.200 0.008 0.000 0.914 141 S CB 0.322 63.528 63.200 0.009 0.000 0.782 141 S HN -0.064 nan 8.310 nan 0.000 0.520 142 S N 0.205 115.905 115.700 -0.001 0.000 2.517 142 S HA 0.348 4.818 4.470 0.000 0.000 0.214 142 S C 0.343 174.930 174.600 -0.022 0.000 0.991 142 S CA -0.257 57.938 58.200 -0.009 0.000 0.906 142 S CB -0.124 63.072 63.200 -0.007 0.000 0.789 142 S HN 0.607 nan 8.310 nan 0.000 0.513 143 C N 1.179 120.468 119.300 -0.019 0.000 2.561 143 C HA 0.397 4.857 4.460 0.000 0.000 0.319 143 C C 1.723 176.700 174.990 -0.022 0.000 1.198 143 C CA -1.015 57.984 59.018 -0.030 0.000 1.665 143 C CB 1.687 29.409 27.740 -0.030 0.000 2.258 143 C HN 0.518 nan 8.230 nan 0.000 0.493 144 E N 1.327 121.510 120.200 -0.028 0.000 2.114 144 E HA -0.233 4.117 4.350 0.000 0.000 0.199 144 E C 0.948 177.540 176.600 -0.012 0.000 1.008 144 E CA 1.560 57.948 56.400 -0.020 0.000 0.810 144 E CB 0.124 29.809 29.700 -0.024 0.000 0.739 144 E HN 0.631 nan 8.360 nan 0.000 0.456 145 N N -0.490 118.202 118.700 -0.013 0.000 2.235 145 N HA 0.139 4.879 4.740 0.000 0.000 0.231 145 N C 0.185 175.698 175.510 0.003 0.000 1.177 145 N CA 0.661 53.708 53.050 -0.005 0.000 0.874 145 N CB 1.392 39.874 38.487 -0.008 0.000 1.097 145 N HN 0.233 nan 8.380 nan 0.000 0.518 146 G N 1.445 110.247 108.800 0.004 0.000 2.752 146 G HA2 -0.263 3.698 3.960 0.000 0.000 0.234 146 G HA3 -0.263 3.698 3.960 0.000 0.000 0.234 146 G C -0.619 174.293 174.900 0.019 0.000 1.367 146 G CA -0.589 44.521 45.100 0.016 0.000 0.879 146 G HN 0.195 nan 8.290 nan 0.000 0.563 147 I N 0.947 121.538 120.570 0.035 0.000 2.406 147 I HA 0.252 4.423 4.170 0.000 0.000 0.290 147 I C -0.418 175.750 176.117 0.085 0.000 0.999 147 I CA -0.874 60.459 61.300 0.054 0.000 1.124 147 I CB 1.697 39.733 38.000 0.060 0.000 1.289 147 I HN 0.375 nan 8.210 nan 0.000 0.441 148 D N 6.495 126.961 120.400 0.109 0.000 2.472 148 D HA 0.206 4.846 4.640 0.000 0.000 0.237 148 D C -0.235 176.251 176.300 0.309 0.000 1.141 148 D CA 0.485 54.600 54.000 0.192 0.000 0.875 148 D CB 1.000 41.908 40.800 0.180 0.000 1.192 148 D HN 0.116 nan 8.370 nan 0.000 0.450 149 I N 2.177 122.887 120.570 0.233 0.000 2.498 149 I HA 0.217 4.388 4.170 0.000 0.000 0.290 149 I C -0.352 175.684 176.117 -0.136 0.000 1.032 149 I CA -0.913 60.422 61.300 0.058 0.000 1.073 149 I CB 1.363 39.312 38.000 -0.085 0.000 1.251 149 I HN 0.160 nan 8.210 nan 0.000 0.426 150 L N 7.676 128.577 121.223 -0.537 0.000 2.280 150 L HA 0.543 4.883 4.340 0.000 0.000 0.287 150 L C -0.488 176.058 176.870 -0.540 0.000 1.023 150 L CA 0.026 54.338 54.840 -0.880 0.000 0.819 150 L CB 0.733 41.682 42.059 -1.850 0.000 1.212 150 L HN 0.387 nan 8.230 nan 0.000 0.420 151 I N 6.157 126.487 120.570 -0.399 0.000 2.278 151 I HA 0.292 4.462 4.170 0.000 0.000 0.296 151 I C 0.477 176.435 176.117 -0.264 0.000 1.121 151 I CA -0.211 60.937 61.300 -0.254 0.000 1.267 151 I CB 0.746 38.620 38.000 -0.211 0.000 1.447 151 I HN 0.811 nan 8.210 nan 0.000 0.509 152 A N 6.447 129.022 122.820 -0.408 0.000 2.415 152 A HA 0.311 4.632 4.320 0.000 0.000 0.309 152 A C -0.037 177.441 177.584 -0.177 0.000 1.356 152 A CA -0.354 51.324 52.037 -0.597 0.000 0.998 152 A CB -0.215 17.919 19.000 -1.443 0.000 1.145 152 A HN 0.806 nan 8.150 nan 0.000 0.545 153 C N 3.912 123.325 119.300 0.188 0.000 2.158 153 C HA 0.269 4.729 4.460 0.000 0.000 0.350 153 C C 0.954 176.144 174.990 0.333 0.000 1.064 153 C CA -0.743 58.386 59.018 0.185 0.000 1.507 153 C CB -1.815 26.006 27.740 0.134 0.000 1.934 153 C HN 0.916 nan 8.230 nan 0.000 0.479 154 N N 1.820 120.687 118.700 0.278 0.000 2.408 154 N HA 0.258 4.998 4.740 0.000 0.000 0.260 154 N C 0.357 175.957 175.510 0.152 0.000 1.242 154 N CA 0.033 53.282 53.050 0.331 0.000 0.959 154 N CB 0.404 39.056 38.487 0.275 0.000 1.201 154 N HN 0.589 nan 8.380 nan 0.000 0.511 155 K N -1.296 119.173 120.400 0.115 0.000 3.299 155 K HA -0.167 4.154 4.320 0.000 0.000 0.284 155 K C 0.621 177.243 176.600 0.037 0.000 1.235 155 K CA 0.760 57.083 56.287 0.060 0.000 0.833 155 K CB -2.490 30.041 32.500 0.052 0.000 1.330 155 K HN 0.610 nan 8.250 nan 0.000 0.510 156 S N 0.942 116.655 115.700 0.022 0.000 2.440 156 S HA -0.211 4.259 4.470 0.000 0.000 0.238 156 S C 1.698 176.294 174.600 -0.006 0.000 1.010 156 S CA 1.317 59.517 58.200 0.001 0.000 0.972 156 S CB -0.100 63.084 63.200 -0.026 0.000 0.774 156 S HN 0.551 nan 8.310 nan 0.000 0.501 157 E N 1.607 121.807 120.200 -0.001 0.000 2.358 157 E HA 0.045 4.395 4.350 0.000 0.000 0.195 157 E C 0.502 177.124 176.600 0.038 0.000 1.010 157 E CA -0.003 56.404 56.400 0.011 0.000 0.856 157 E CB -0.480 29.224 29.700 0.007 0.000 0.795 157 E HN 0.578 nan 8.360 nan 0.000 0.504 158 L N 1.310 122.558 121.223 0.042 0.000 2.397 158 L HA 0.126 4.467 4.340 0.000 0.000 0.271 158 L C 1.423 178.348 176.870 0.091 0.000 1.148 158 L CA -0.616 54.269 54.840 0.075 0.000 0.825 158 L CB 0.214 42.312 42.059 0.064 0.000 1.117 158 L HN -0.081 nan 8.230 nan 0.000 0.456 159 F N 1.982 121.936 119.950 0.006 0.000 2.115 159 F HA -0.278 4.250 4.527 0.001 0.000 0.300 159 F C 2.335 178.141 175.800 0.009 0.000 1.092 159 F CA 2.224 60.228 58.000 0.007 0.000 1.245 159 F CB 0.049 39.052 39.000 0.005 0.000 0.995 159 F HN 0.654 nan 8.300 nan 0.000 0.481 160 T N -1.669 112.910 114.554 0.042 0.000 3.163 160 T HA 0.533 4.884 4.350 0.000 0.000 0.252 160 T C 0.609 175.285 174.700 -0.040 0.000 1.056 160 T CA 0.039 62.125 62.100 -0.023 0.000 0.947 160 T CB -0.785 68.125 68.868 0.070 0.000 1.016 160 T HN 0.337 nan 8.240 nan 0.000 0.554 161 A N 2.686 125.479 122.820 -0.045 0.000 2.524 161 A HA 0.462 4.782 4.320 0.000 0.000 0.250 161 A C 0.468 178.024 177.584 -0.047 0.000 1.078 161 A CA -0.435 51.586 52.037 -0.028 0.000 0.761 161 A CB 0.195 19.186 19.000 -0.015 0.000 1.012 161 A HN 0.363 nan 8.150 nan 0.000 0.500 162 R N 2.257 122.744 120.500 -0.021 0.000 2.500 162 R HA 0.436 4.776 4.340 0.000 0.000 0.275 162 R C -2.716 173.578 176.300 -0.009 0.000 1.051 162 R CA -2.457 53.630 56.100 -0.022 0.000 1.088 162 R CB -0.508 29.789 30.300 -0.005 0.000 1.063 162 R HN 0.444 nan 8.270 nan 0.000 0.511 163 P HA 0.077 nan 4.420 nan 0.000 0.268 163 P C -1.764 175.542 177.300 0.010 0.000 1.205 163 P CA -1.074 62.025 63.100 -0.002 0.000 0.771 163 P CB 0.253 31.949 31.700 -0.007 0.000 0.858 164 P HA -0.191 nan 4.420 nan 0.000 0.216 164 P C 1.344 178.634 177.300 -0.017 0.000 1.150 164 P CA 1.668 64.774 63.100 0.010 0.000 0.837 164 P CB -0.274 31.443 31.700 0.028 0.000 0.786 165 S N -0.434 115.256 115.700 -0.017 0.000 2.402 165 S HA -0.093 4.377 4.470 0.000 0.000 0.229 165 S C 1.921 176.524 174.600 0.006 0.000 1.021 165 S CA 0.773 58.962 58.200 -0.018 0.000 0.974 165 S CB -0.762 62.430 63.200 -0.013 0.000 0.800 165 S HN 0.020 nan 8.310 nan 0.000 0.484 166 K N 1.509 121.915 120.400 0.009 0.000 2.057 166 K HA 0.194 4.515 4.320 0.000 0.000 0.206 166 K C 2.104 178.723 176.600 0.030 0.000 1.050 166 K CA 0.988 57.286 56.287 0.018 0.000 0.935 166 K CB -0.733 31.773 32.500 0.009 0.000 0.715 166 K HN 0.477 nan 8.250 nan 0.000 0.439 167 I N 1.296 121.883 120.570 0.028 0.000 2.179 167 I HA -0.290 3.880 4.170 0.000 0.000 0.242 167 I C 2.678 178.834 176.117 0.066 0.000 1.088 167 I CA 1.294 62.620 61.300 0.043 0.000 1.357 167 I CB -0.247 37.774 38.000 0.035 0.000 1.051 167 I HN 0.180 nan 8.210 nan 0.000 0.409 168 K N 0.844 121.273 120.400 0.049 0.000 2.057 168 K HA -0.233 4.087 4.320 0.000 0.000 0.207 168 K C 1.652 178.376 176.600 0.207 0.000 1.049 168 K CA 1.988 58.331 56.287 0.094 0.000 0.931 168 K CB -0.038 32.453 32.500 -0.016 0.000 0.714 168 K HN 0.214 nan 8.250 nan 0.000 0.440 169 D N 0.287 120.760 120.400 0.122 0.000 2.144 169 D HA -0.105 4.535 4.640 0.000 0.000 0.200 169 D C 1.761 178.117 176.300 0.094 0.000 0.978 169 D CA 1.284 55.349 54.000 0.109 0.000 0.833 169 D CB -0.196 40.640 40.800 0.060 0.000 0.961 169 D HN 0.360 nan 8.370 nan 0.000 0.470 170 A N 0.582 123.450 122.820 0.079 0.000 1.902 170 A HA -0.111 4.209 4.320 0.000 0.000 0.217 170 A C 2.360 179.986 177.584 0.071 0.000 1.181 170 A CA 0.863 52.937 52.037 0.062 0.000 0.623 170 A CB -0.781 18.249 19.000 0.049 0.000 0.818 170 A HN 0.199 nan 8.150 nan 0.000 0.443 171 L N -0.850 120.445 121.223 0.119 0.000 2.046 171 L HA -0.227 4.114 4.340 0.000 0.000 0.208 171 L C 2.687 179.597 176.870 0.067 0.000 1.077 171 L CA 1.929 56.846 54.840 0.129 0.000 0.747 171 L CB -0.470 41.727 42.059 0.229 0.000 0.896 171 L HN 0.605 nan 8.230 nan 0.000 0.432 172 E N -0.205 120.053 120.200 0.097 0.000 2.051 172 E HA -0.211 4.139 4.350 0.000 0.000 0.192 172 E C 2.252 178.845 176.600 -0.012 0.000 0.991 172 E CA 1.574 57.925 56.400 -0.081 0.000 0.799 172 E CB 0.099 29.761 29.700 -0.062 0.000 0.748 172 E HN 0.339 nan 8.360 nan 0.000 0.449 173 S N 0.470 116.176 115.700 0.009 0.000 2.370 173 S HA -0.209 4.261 4.470 0.000 0.000 0.226 173 S C 1.848 176.435 174.600 -0.023 0.000 1.033 173 S CA 1.521 59.722 58.200 0.001 0.000 1.011 173 S CB -0.285 62.921 63.200 0.010 0.000 0.852 173 S HN 0.282 nan 8.310 nan 0.000 0.457 174 E N 1.246 121.429 120.200 -0.029 0.000 2.107 174 E HA 0.021 4.371 4.350 0.000 0.000 0.191 174 E C 1.764 178.302 176.600 -0.104 0.000 0.982 174 E CA 0.811 57.185 56.400 -0.044 0.000 0.809 174 E CB -0.356 29.331 29.700 -0.022 0.000 0.756 174 E HN 0.530 nan 8.360 nan 0.000 0.459 175 I N 0.437 120.897 120.570 -0.185 0.000 2.286 175 I HA -0.278 3.892 4.170 0.000 0.000 0.248 175 I C 2.414 178.352 176.117 -0.297 0.000 1.115 175 I CA 1.226 62.308 61.300 -0.362 0.000 1.392 175 I CB -0.242 37.276 38.000 -0.804 0.000 1.065 175 I HN 0.207 nan 8.210 nan 0.000 0.418 176 Q N 1.723 121.429 119.800 -0.157 0.000 2.061 176 Q HA -0.232 4.109 4.340 0.000 0.000 0.204 176 Q C 2.002 177.965 176.000 -0.062 0.000 0.984 176 Q CA 1.872 57.642 55.803 -0.056 0.000 0.846 176 Q CB -0.147 28.601 28.738 0.016 0.000 0.902 176 Q HN 0.361 nan 8.270 nan 0.000 0.421 177 K N -0.798 119.567 120.400 -0.058 0.000 2.097 177 K HA -0.096 4.224 4.320 0.000 0.000 0.206 177 K C 2.030 178.596 176.600 -0.057 0.000 1.049 177 K CA 1.377 57.636 56.287 -0.046 0.000 0.933 177 K CB -0.136 32.343 32.500 -0.034 0.000 0.717 177 K HN 0.081 nan 8.250 nan 0.000 0.442 178 V N 1.813 121.677 119.914 -0.083 0.000 2.358 178 V HA -0.212 3.908 4.120 0.000 0.000 0.246 178 V C 2.146 178.192 176.094 -0.080 0.000 1.047 178 V CA 1.509 63.760 62.300 -0.082 0.000 1.035 178 V CB -0.342 31.417 31.823 -0.108 0.000 0.658 178 V HN 0.271 nan 8.190 nan 0.000 0.452 179 I N -0.160 120.349 120.570 -0.101 0.000 2.286 179 I HA -0.212 3.958 4.170 0.000 0.000 0.248 179 I C 2.679 178.768 176.117 -0.046 0.000 1.115 179 I CA 1.429 62.681 61.300 -0.079 0.000 1.392 179 I CB -0.464 37.485 38.000 -0.085 0.000 1.065 179 I HN 0.274 nan 8.210 nan 0.000 0.418 180 E N 0.306 120.482 120.200 -0.040 0.000 2.072 180 E HA -0.206 4.144 4.350 0.000 0.000 0.191 180 E C 2.204 178.789 176.600 -0.025 0.000 0.985 180 E CA 1.013 57.397 56.400 -0.026 0.000 0.801 180 E CB -0.340 29.347 29.700 -0.021 0.000 0.750 180 E HN 0.436 nan 8.360 nan 0.000 0.452 181 R N 0.014 120.496 120.500 -0.029 0.000 2.081 181 R HA 0.012 4.352 4.340 0.000 0.000 0.235 181 R C 2.610 178.896 176.300 -0.024 0.000 1.131 181 R CA 1.526 57.611 56.100 -0.025 0.000 0.960 181 R CB -0.105 30.179 30.300 -0.027 0.000 0.856 181 R HN 0.154 nan 8.270 nan 0.000 0.436 182 R N -0.641 119.842 120.500 -0.029 0.000 2.115 182 R HA -0.112 4.228 4.340 0.000 0.000 0.226 182 R C 2.332 178.619 176.300 -0.021 0.000 1.100 182 R CA 1.352 57.436 56.100 -0.026 0.000 0.980 182 R CB -0.128 30.153 30.300 -0.032 0.000 0.875 182 R HN -0.006 nan 8.270 nan 0.000 0.445 183 K N 1.108 121.495 120.400 -0.020 0.000 2.097 183 K HA -0.129 4.191 4.320 0.000 0.000 0.205 183 K C 2.142 178.734 176.600 -0.013 0.000 1.050 183 K CA 1.781 58.059 56.287 -0.015 0.000 0.938 183 K CB -0.123 32.368 32.500 -0.014 0.000 0.718 183 K HN 0.132 nan 8.250 nan 0.000 0.442 184 K N 0.037 120.429 120.400 -0.013 0.000 2.103 184 K HA 0.048 4.369 4.320 0.000 0.000 0.204 184 K C 2.447 179.040 176.600 -0.011 0.000 1.052 184 K CA 1.739 58.019 56.287 -0.011 0.000 0.945 184 K CB -0.986 31.507 32.500 -0.011 0.000 0.722 184 K HN 0.620 nan 8.250 nan 0.000 0.443 185 S N 0.021 115.714 115.700 -0.012 0.000 2.399 185 S HA -0.006 4.464 4.470 0.000 0.000 0.231 185 S C 1.897 176.491 174.600 -0.010 0.000 1.022 185 S CA 1.418 59.612 58.200 -0.011 0.000 0.983 185 S CB -0.328 62.865 63.200 -0.013 0.000 0.803 185 S HN 0.519 nan 8.310 nan 0.000 0.480 186 L N 0.971 122.188 121.223 -0.010 0.000 2.156 186 L HA -0.009 4.331 4.340 0.000 0.000 0.208 186 L C 2.086 178.952 176.870 -0.007 0.000 1.095 186 L CA 1.077 55.912 54.840 -0.009 0.000 0.770 186 L CB -0.443 41.611 42.059 -0.009 0.000 0.914 186 L HN 0.334 nan 8.230 nan 0.000 0.439 187 N N -0.162 118.534 118.700 -0.007 0.000 2.270 187 N HA -0.086 4.654 4.740 0.000 0.000 0.181 187 N C 1.053 176.559 175.510 -0.006 0.000 1.016 187 N CA 0.895 53.941 53.050 -0.006 0.000 0.870 187 N CB -0.115 38.368 38.487 -0.006 0.000 0.979 187 N HN 0.402 nan 8.380 nan 0.000 0.431 204 D N 0.489 120.893 120.400 0.007 0.000 2.224 204 D HA -0.011 4.629 4.640 0.000 0.000 0.205 204 D C 1.898 178.207 176.300 0.016 0.000 0.965 204 D CA 1.503 55.509 54.000 0.010 0.000 0.852 204 D CB 0.202 41.006 40.800 0.006 0.000 0.947 204 D HN 0.072 nan 8.370 nan 0.000 0.494 205 V N -0.154 119.771 119.914 0.018 0.000 2.688 205 V HA 0.051 4.172 4.120 0.000 0.000 0.256 205 V C 0.944 177.061 176.094 0.039 0.000 1.084 205 V CA 1.074 63.388 62.300 0.023 0.000 1.103 205 V CB -0.425 31.411 31.823 0.021 0.000 0.688 205 V HN 0.522 nan 8.190 nan 0.000 0.480 212 F N 1.834 121.722 119.950 -0.104 0.000 2.495 212 F HA 0.644 5.171 4.527 0.001 0.000 0.365 212 F C 0.015 175.702 175.800 -0.188 0.000 1.090 212 F CA -0.035 57.875 58.000 -0.150 0.000 1.235 212 F CB 0.713 39.599 39.000 -0.190 0.000 1.119 212 F HN 0.100 nan 8.300 nan 0.000 0.562 213 K N 6.822 126.594 120.400 -1.048 0.000 2.513 213 K HA 0.173 4.493 4.320 0.000 0.000 0.251 213 K C 0.117 176.117 176.600 -1.000 0.000 0.939 213 K CA -0.549 55.228 56.287 -0.850 0.000 0.793 213 K CB 1.493 33.770 32.500 -0.371 0.000 1.241 213 K HN 0.515 nan 8.250 nan 0.000 0.431 214 F N 1.251 120.846 119.950 -0.592 0.000 2.161 214 F HA -0.190 4.337 4.527 0.000 0.000 0.300 214 F C 2.230 177.884 175.800 -0.243 0.000 1.089 214 F CA 1.773 59.565 58.000 -0.347 0.000 1.282 214 F CB -0.551 38.372 39.000 -0.128 0.000 1.010 214 F HN 0.760 nan 8.300 nan 0.000 0.485 215 A N -0.119 122.680 122.820 -0.033 0.000 2.070 215 A HA -0.203 4.117 4.320 0.000 0.000 0.220 215 A C 1.828 179.371 177.584 -0.069 0.000 1.159 215 A CA 1.802 53.817 52.037 -0.036 0.000 0.656 215 A CB -1.042 17.935 19.000 -0.039 0.000 0.800 215 A HN 0.540 nan 8.150 nan 0.000 0.453 216 N N -0.755 117.863 118.700 -0.137 0.000 2.412 216 N HA 0.119 4.859 4.740 0.000 0.000 0.184 216 N C -0.616 174.844 175.510 -0.083 0.000 1.101 216 N CA -0.517 52.463 53.050 -0.117 0.000 0.881 216 N CB 0.054 38.447 38.487 -0.156 0.000 0.969 216 N HN 0.222 nan 8.380 nan 0.000 0.459 217 L N 1.484 122.664 121.223 -0.070 0.000 2.467 217 L HA 0.002 4.342 4.340 0.000 0.000 0.270 217 L C 1.631 178.503 176.870 0.004 0.000 1.205 217 L CA 0.510 55.346 54.840 -0.007 0.000 0.828 217 L CB 0.480 42.567 42.059 0.048 0.000 1.101 217 L HN 0.035 nan 8.230 nan 0.000 0.479 218 E N 1.370 121.578 120.200 0.013 0.000 2.072 218 E HA -0.004 4.347 4.350 0.000 0.000 0.191 218 E C 0.503 177.114 176.600 0.018 0.000 0.985 218 E CA 0.848 57.255 56.400 0.011 0.000 0.801 218 E CB -0.085 29.621 29.700 0.009 0.000 0.750 218 E HN 0.688 nan 8.360 nan 0.000 0.452 219 A N 1.576 124.415 122.820 0.031 0.000 2.332 219 A HA 0.271 4.592 4.320 0.000 0.000 0.258 219 A C 0.469 178.080 177.584 0.044 0.000 1.087 219 A CA 0.002 52.063 52.037 0.040 0.000 0.802 219 A CB 0.284 19.315 19.000 0.052 0.000 1.042 219 A HN 0.159 nan 8.150 nan 0.000 0.489 220 S N 0.093 115.826 115.700 0.055 0.000 2.565 220 S HA 0.510 4.980 4.470 0.000 0.000 0.276 220 S C -0.416 174.213 174.600 0.049 0.000 1.326 220 S CA -0.516 57.719 58.200 0.058 0.000 1.045 220 S CB 0.904 64.153 63.200 0.083 0.000 0.918 220 S HN 0.894 nan 8.310 nan 0.000 0.505 221 V N 3.466 123.366 119.914 -0.023 0.000 2.447 221 V HA 0.557 4.677 4.120 0.000 0.000 0.292 221 V C -0.160 175.806 176.094 -0.214 0.000 1.021 221 V CA -0.710 61.497 62.300 -0.156 0.000 0.850 221 V CB 1.138 32.750 31.823 -0.351 0.000 1.005 221 V HN 1.006 nan 8.190 nan 0.000 0.426 222 V N 1.921 121.698 119.914 -0.229 0.000 2.769 222 V HA 1.047 5.167 4.120 0.000 0.000 0.312 222 V C -0.029 175.765 176.094 -0.500 0.000 1.061 222 V CA -0.819 61.267 62.300 -0.357 0.000 0.931 222 V CB 1.878 33.551 31.823 -0.251 0.000 1.010 222 V HN 1.049 nan 8.190 nan 0.000 0.433 223 A N 3.977 126.429 122.820 -0.613 0.000 2.319 223 A HA 0.934 5.254 4.320 0.000 0.000 0.310 223 A C -1.285 175.955 177.584 -0.573 0.000 1.152 223 A CA -0.347 51.418 52.037 -0.453 0.000 0.783 223 A CB 0.725 19.564 19.000 -0.269 0.000 1.184 223 A HN 0.815 nan 8.150 nan 0.000 0.474 224 F N 0.790 120.775 119.950 0.059 0.000 2.565 224 F HA 0.409 4.936 4.527 -0.000 0.000 0.313 224 F C 0.600 176.570 175.800 0.283 0.000 1.091 224 F CA -0.723 57.373 58.000 0.160 0.000 0.915 224 F CB 1.929 41.063 39.000 0.224 0.000 1.208 224 F HN 0.794 nan 8.300 nan 0.000 0.453 225 E N 1.144 121.537 120.200 0.322 0.000 2.392 225 E HA 0.695 5.045 4.350 0.000 0.000 0.256 225 E C -0.300 176.262 176.600 -0.062 0.000 1.145 225 E CA -0.604 55.909 56.400 0.189 0.000 0.929 225 E CB 1.442 31.182 29.700 0.068 0.000 0.998 225 E HN 0.766 nan 8.360 nan 0.000 0.442 226 G N -0.450 108.236 108.800 -0.191 0.000 2.646 226 G HA2 0.404 4.364 3.960 0.000 0.000 0.291 226 G HA3 0.404 4.364 3.960 0.000 0.000 0.291 226 G C -1.614 173.077 174.900 -0.350 0.000 1.445 226 G CA -0.499 44.102 45.100 -0.831 0.000 0.814 226 G HN 0.459 nan 8.290 nan 0.000 0.495 227 S N 0.133 115.608 115.700 -0.376 0.000 2.775 227 S HA 0.390 4.860 4.470 0.000 0.000 0.277 227 S C 1.128 175.654 174.600 -0.124 0.000 1.156 227 S CA -0.680 57.431 58.200 -0.148 0.000 1.081 227 S CB 0.621 63.763 63.200 -0.097 0.000 1.054 227 S HN 0.496 nan 8.310 nan 0.000 0.482 228 I N 4.245 124.804 120.570 -0.018 0.000 2.179 228 I HA -0.188 3.982 4.170 0.000 0.000 0.242 228 I C 2.331 178.451 176.117 0.005 0.000 1.088 228 I CA 1.244 62.559 61.300 0.024 0.000 1.357 228 I CB -0.271 37.789 38.000 0.100 0.000 1.051 228 I HN 0.700 nan 8.210 nan 0.000 0.409 229 N N 0.622 119.326 118.700 0.008 0.000 2.205 229 N HA -0.160 4.580 4.740 0.000 0.000 0.186 229 N C 1.183 176.688 175.510 -0.009 0.000 1.015 229 N CA 0.830 53.883 53.050 0.004 0.000 0.862 229 N CB 0.096 38.588 38.487 0.009 0.000 0.986 229 N HN 0.243 nan 8.380 nan 0.000 0.429 230 K N 0.883 121.268 120.400 -0.025 0.000 2.417 230 K HA 0.147 4.467 4.320 0.000 0.000 0.196 230 K C -0.078 176.494 176.600 -0.046 0.000 1.023 230 K CA -0.036 56.230 56.287 -0.033 0.000 1.122 230 K CB 0.425 32.901 32.500 -0.040 0.000 0.850 230 K HN 0.118 nan 8.250 nan 0.000 0.521 231 R N 0.917 121.388 120.500 -0.048 0.000 3.333 231 R HA -0.177 4.163 4.340 0.000 0.000 0.256 231 R C -0.188 176.061 176.300 -0.086 0.000 1.010 231 R CA 0.549 56.618 56.100 -0.051 0.000 0.680 231 R CB -1.944 28.340 30.300 -0.026 0.000 1.102 231 R HN 0.186 nan 8.270 nan 0.000 0.440 232 K N 1.336 121.650 120.400 -0.143 0.000 2.624 232 K HA 0.275 4.595 4.320 0.000 0.000 0.200 232 K C 0.699 177.087 176.600 -0.353 0.000 1.036 232 K CA -0.268 55.903 56.287 -0.192 0.000 1.029 232 K CB 0.347 32.749 32.500 -0.163 0.000 1.317 232 K HN 0.389 nan 8.250 nan 0.000 0.555 233 I N -0.424 119.948 120.570 -0.331 0.000 3.817 233 I HA 0.129 4.300 4.170 0.000 0.000 0.322 233 I C 1.123 177.059 176.117 -0.303 0.000 1.512 233 I CA -0.437 60.539 61.300 -0.539 0.000 1.066 233 I CB 0.821 38.604 38.000 -0.363 0.000 1.336 233 I HN 0.202 nan 8.210 nan 0.000 0.539 234 S N 0.787 116.353 115.700 -0.224 0.000 2.387 234 S HA -0.255 4.215 4.470 0.000 0.000 0.230 234 S C 1.745 176.269 174.600 -0.127 0.000 1.035 234 S CA 1.727 59.850 58.200 -0.128 0.000 1.014 234 S CB -0.505 62.628 63.200 -0.112 0.000 0.836 234 S HN 0.731 nan 8.310 nan 0.000 0.466 235 Q N -0.637 119.023 119.800 -0.234 0.000 2.172 235 Q HA -0.008 4.333 4.340 0.000 0.000 0.200 235 Q C 1.895 177.882 176.000 -0.021 0.000 0.964 235 Q CA 1.253 56.873 55.803 -0.304 0.000 0.855 235 Q CB -0.196 28.145 28.738 -0.660 0.000 0.918 235 Q HN 0.700 nan 8.270 nan 0.000 0.444 236 W N 1.063 122.320 121.300 -0.072 0.000 2.363 236 W HA -0.060 4.600 4.660 -0.000 0.000 0.296 236 W C 1.973 178.557 176.519 0.108 0.000 1.212 236 W CA 0.613 57.977 57.345 0.031 0.000 1.260 236 W CB -0.629 28.832 29.460 0.003 0.000 1.131 236 W HN 0.150 nan 8.180 nan 0.000 0.530 237 R N 0.074 120.734 120.500 0.267 0.000 2.115 237 R HA -0.127 4.213 4.340 0.000 0.000 0.230 237 R C 2.003 178.405 176.300 0.169 0.000 1.111 237 R CA 1.475 57.695 56.100 0.200 0.000 0.976 237 R CB -0.501 29.869 30.300 0.116 0.000 0.870 237 R HN 0.247 nan 8.270 nan 0.000 0.445 238 E N -0.004 120.271 120.200 0.126 0.000 2.072 238 E HA -0.230 4.120 4.350 0.000 0.000 0.191 238 E C 1.667 178.369 176.600 0.170 0.000 0.985 238 E CA 1.126 57.584 56.400 0.097 0.000 0.801 238 E CB -0.109 29.607 29.700 0.027 0.000 0.750 238 E HN 0.402 nan 8.360 nan 0.000 0.452 239 W N 0.954 122.286 121.300 0.053 0.000 2.381 239 W HA -0.124 4.537 4.660 0.002 0.000 0.301 239 W C 1.790 178.353 176.519 0.074 0.000 1.205 239 W CA 1.532 58.928 57.345 0.085 0.000 1.285 239 W CB -0.160 29.389 29.460 0.148 0.000 1.133 239 W HN 0.035 nan 8.180 nan 0.000 0.521 240 I N 0.760 121.571 120.570 0.402 0.000 2.208 240 I HA -0.348 3.822 4.170 0.000 0.000 0.245 240 I C 1.979 178.130 176.117 0.057 0.000 1.097 240 I CA 1.850 63.281 61.300 0.218 0.000 1.363 240 I CB -0.649 37.508 38.000 0.261 0.000 1.051 240 I HN -0.084 nan 8.210 nan 0.000 0.413 241 D N 0.577 121.026 120.400 0.081 0.000 2.178 241 D HA -0.159 4.482 4.640 0.000 0.000 0.201 241 D C 2.111 178.399 176.300 -0.019 0.000 0.980 241 D CA 0.986 55.013 54.000 0.046 0.000 0.842 241 D CB -0.151 40.683 40.800 0.058 0.000 0.948 241 D HN 0.429 nan 8.370 nan 0.000 0.472 242 E N 0.282 120.438 120.200 -0.073 0.000 2.077 242 E HA -0.132 4.219 4.350 0.000 0.000 0.193 242 E C 1.676 178.164 176.600 -0.186 0.000 0.989 242 E CA 0.775 57.094 56.400 -0.134 0.000 0.800 242 E CB 0.156 29.731 29.700 -0.208 0.000 0.746 242 E HN 0.107 nan 8.360 nan 0.000 0.452 243 K N 0.260 120.490 120.400 -0.283 0.000 2.418 243 K HA 0.101 4.422 4.320 0.000 0.000 0.195 243 K C 1.196 177.726 176.600 -0.116 0.000 1.035 243 K CA 0.238 56.354 56.287 -0.285 0.000 1.003 243 K CB 0.010 32.218 32.500 -0.488 0.000 0.793 243 K HN 0.132 nan 8.250 nan 0.000 0.494 244 L N 0.000 121.191 121.223 -0.053 0.000 2.949 244 L HA 0.000 4.340 4.340 0.000 0.000 0.249 244 L CA 0.000 54.850 54.840 0.016 0.000 0.813 244 L CB 0.000 42.097 42.059 0.064 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502