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 2cde_1_B DATA FIRST_RESID 2 DATA SEQUENCE EADIYQTPRY LVIGTGKKIT LEcSQTMGHD KMYWYQQDPG MELHLIHYSY DATA SEQUENCE GVNSTEKGDL SSESTVSRIR TEHFPLTLES ARPSHTSQYL cASSENIGTA DATA SEQUENCE YEQYFGPGTR LTVTEDLKNV FPPEVAVFEP SEAEISHTQK ATLVcLATGF DATA SEQUENCE YPDHVELSWW VNGKEVHSGV STDPQPLKEQ PALNDSRYAL SSRLRVSATF DATA SEQUENCE WQDPRNHFRc QVQFYGLSEN DEWTQDRAKP VTQIVSAEAW GRAD 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.603 176.600 0.005 0.000 1.382 2 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 2 E CB 0.000 29.702 29.700 0.003 0.000 0.812 3 A N -0.250 122.585 122.820 0.025 0.000 2.507 3 A HA -0.067 4.253 4.320 -0.000 0.000 0.684 3 A C -0.220 177.339 177.584 -0.041 0.000 0.218 3 A CA 1.013 53.099 52.037 0.082 0.000 0.164 3 A CB -1.576 17.566 19.000 0.236 0.000 3.954 3 A HN 0.733 nan 8.150 nan 0.000 0.547 4 D N -0.509 119.790 120.400 -0.168 0.000 2.311 4 D HA 0.737 5.377 4.640 -0.000 0.000 0.284 4 D C 0.868 176.848 176.300 -0.533 0.000 1.182 4 D CA 0.358 54.149 54.000 -0.349 0.000 1.111 4 D CB 0.155 40.735 40.800 -0.366 0.000 1.176 4 D HN 0.646 nan 8.370 nan 0.000 0.539 5 I N -0.538 119.664 120.570 -0.614 0.000 2.863 5 I HA 0.334 4.504 4.170 -0.000 0.000 0.311 5 I C -1.120 174.489 176.117 -0.848 0.000 1.026 5 I CA -0.738 60.246 61.300 -0.526 0.000 1.077 5 I CB 1.428 39.310 38.000 -0.197 0.000 1.262 5 I HN 0.247 nan 8.210 nan 0.000 0.461 6 Y N 2.011 122.326 120.300 0.026 0.000 2.400 6 Y HA 0.347 4.897 4.550 -0.000 0.000 0.335 6 Y C -0.425 175.515 175.900 0.066 0.000 1.066 6 Y CA -0.636 57.492 58.100 0.048 0.000 1.285 6 Y CB 0.998 39.486 38.460 0.046 0.000 1.103 6 Y HN 0.408 nan 8.280 nan 0.000 0.490 7 Q N 2.257 122.149 119.800 0.153 0.000 2.235 7 Q HA 0.728 5.068 4.340 -0.000 0.000 0.250 7 Q C -0.523 175.567 176.000 0.149 0.000 0.909 7 Q CA -0.507 55.390 55.803 0.156 0.000 0.910 7 Q CB 1.978 30.789 28.738 0.121 0.000 1.223 7 Q HN 0.732 nan 8.270 nan 0.000 0.432 8 T N -0.589 114.057 114.554 0.154 0.000 3.097 8 T HA 0.478 4.827 4.350 -0.000 0.000 0.332 8 T C -2.876 171.880 174.700 0.094 0.000 1.269 8 T CA -1.447 60.718 62.100 0.108 0.000 1.076 8 T CB 1.718 70.652 68.868 0.110 0.000 1.209 8 T HN 0.328 nan 8.240 nan 0.000 0.474 9 P HA 0.456 nan 4.420 nan 0.000 0.279 9 P C 0.083 177.359 177.300 -0.039 0.000 1.252 9 P CA -0.745 62.372 63.100 0.028 0.000 0.811 9 P CB 1.702 33.425 31.700 0.038 0.000 1.035 10 R N 0.241 120.668 120.500 -0.120 0.000 2.200 10 R HA 0.097 4.437 4.340 -0.000 0.000 0.208 10 R C 0.028 175.910 176.300 -0.696 0.000 1.033 10 R CA 1.079 56.978 56.100 -0.335 0.000 1.000 10 R CB -0.147 29.961 30.300 -0.320 0.000 0.906 10 R HN 0.512 nan 8.270 nan 0.000 0.462 11 Y N 0.244 120.350 120.300 -0.325 0.000 2.513 11 Y HA 0.485 5.035 4.550 -0.000 0.000 0.340 11 Y C -0.889 174.927 175.900 -0.140 0.000 1.055 11 Y CA -1.402 56.440 58.100 -0.430 0.000 1.020 11 Y CB 2.140 40.134 38.460 -0.777 0.000 1.301 11 Y HN -0.154 nan 8.280 nan 0.000 0.453 12 L N 0.462 121.797 121.223 0.186 0.000 2.781 12 L HA 0.777 5.117 4.340 -0.000 0.000 0.256 12 L C -2.233 174.831 176.870 0.322 0.000 0.930 12 L CA -1.019 53.957 54.840 0.227 0.000 0.967 12 L CB 1.131 43.268 42.059 0.131 0.000 1.551 12 L HN 0.291 nan 8.230 nan 0.000 0.445 13 V N 3.463 123.529 119.914 0.253 0.000 2.483 13 V HA 0.675 4.795 4.120 -0.000 0.000 0.295 13 V C 0.032 176.226 176.094 0.167 0.000 1.035 13 V CA -0.249 62.185 62.300 0.223 0.000 0.896 13 V CB 1.732 33.673 31.823 0.197 0.000 0.986 13 V HN 0.652 nan 8.190 nan 0.000 0.447 14 I N 2.356 123.023 120.570 0.162 0.000 2.722 14 I HA 0.589 4.759 4.170 -0.000 0.000 0.295 14 I C 0.518 176.709 176.117 0.124 0.000 1.161 14 I CA -0.558 60.818 61.300 0.126 0.000 1.032 14 I CB 2.322 40.383 38.000 0.101 0.000 1.244 14 I HN 0.735 nan 8.210 nan 0.000 0.421 15 G N 2.045 110.907 108.800 0.103 0.000 2.390 15 G HA2 0.346 4.306 3.960 -0.000 0.000 0.270 15 G HA3 0.346 4.306 3.960 -0.000 0.000 0.270 15 G C -0.003 174.945 174.900 0.081 0.000 1.211 15 G CA -0.121 45.035 45.100 0.094 0.000 0.842 15 G HN 0.563 nan 8.290 nan 0.000 0.519 16 T N 0.288 114.891 114.554 0.082 0.000 2.939 16 T HA 0.330 4.679 4.350 -0.000 0.000 0.312 16 T C 1.765 176.499 174.700 0.057 0.000 1.064 16 T CA 2.092 64.238 62.100 0.077 0.000 1.136 16 T CB -0.026 68.885 68.868 0.071 0.000 1.035 16 T HN 2.045 nan 8.240 nan 0.000 0.538 17 G N 3.374 112.205 108.800 0.053 0.000 2.217 17 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 17 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 17 G C 0.093 175.007 174.900 0.024 0.000 0.990 17 G CA 0.434 45.555 45.100 0.035 0.000 0.627 17 G HN 0.841 nan 8.290 nan 0.000 0.522 18 K N 0.751 121.168 120.400 0.027 0.000 2.118 18 K HA 0.483 4.803 4.320 -0.000 0.000 0.264 18 K C 0.140 176.736 176.600 -0.007 0.000 1.000 18 K CA -0.421 55.875 56.287 0.015 0.000 0.929 18 K CB 0.891 33.407 32.500 0.027 0.000 1.021 18 K HN 0.112 nan 8.250 nan 0.000 0.463 19 K N 2.911 123.299 120.400 -0.019 0.000 2.273 19 K HA 0.248 4.568 4.320 -0.000 0.000 0.287 19 K C -0.295 176.272 176.600 -0.055 0.000 1.089 19 K CA -0.038 56.222 56.287 -0.044 0.000 0.909 19 K CB 0.273 32.748 32.500 -0.042 0.000 1.123 19 K HN 0.370 nan 8.250 nan 0.000 0.473 20 I N 2.017 122.536 120.570 -0.085 0.000 2.428 20 I HA 0.179 4.349 4.170 -0.000 0.000 0.296 20 I C 0.065 176.094 176.117 -0.146 0.000 0.985 20 I CA -0.513 60.727 61.300 -0.100 0.000 1.260 20 I CB 1.859 39.791 38.000 -0.114 0.000 1.389 20 I HN 0.470 nan 8.210 nan 0.000 0.484 21 T N 6.450 120.927 114.554 -0.129 0.000 3.209 21 T HA 0.383 4.733 4.350 -0.000 0.000 0.366 21 T C -0.130 174.488 174.700 -0.137 0.000 1.293 21 T CA -0.509 61.501 62.100 -0.151 0.000 1.417 21 T CB 0.099 68.904 68.868 -0.104 0.000 1.013 21 T HN 0.270 nan 8.240 nan 0.000 0.572 22 L N 2.446 123.537 121.223 -0.221 0.000 2.456 22 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 22 L C 0.629 177.474 176.870 -0.041 0.000 1.189 22 L CA 0.231 54.978 54.840 -0.155 0.000 0.846 22 L CB 0.432 42.294 42.059 -0.328 0.000 1.111 22 L HN 0.505 nan 8.230 nan 0.000 0.475 23 E N 1.891 122.164 120.200 0.121 0.000 2.317 23 E HA 0.550 4.900 4.350 -0.000 0.000 0.270 23 E C -1.363 175.432 176.600 0.324 0.000 0.885 23 E CA -0.688 55.845 56.400 0.220 0.000 0.760 23 E CB 2.519 32.307 29.700 0.146 0.000 1.227 23 E HN 0.712 nan 8.360 nan 0.000 0.434 24 c N 0.154 118.976 118.600 0.371 0.000 2.985 24 c HA 0.861 5.431 4.570 -0.000 0.000 0.332 24 c C -0.751 173.471 174.090 0.221 0.000 1.164 24 c CA -0.731 55.761 56.329 0.271 0.000 1.347 24 c CB 0.689 43.299 42.510 0.167 0.000 1.764 24 c HN 0.751 nan 8.230 nan 0.000 0.489 25 S N 1.807 117.590 115.700 0.138 0.000 2.569 25 S HA 0.859 5.329 4.470 -0.000 0.000 0.280 25 S C -1.346 173.250 174.600 -0.007 0.000 1.111 25 S CA -0.619 57.560 58.200 -0.035 0.000 0.887 25 S CB 1.653 64.707 63.200 -0.243 0.000 1.095 25 S HN 1.235 nan 8.310 nan 0.000 0.476 26 Q N -0.573 119.172 119.800 -0.091 0.000 2.325 26 Q HA 0.575 4.915 4.340 -0.000 0.000 0.270 26 Q C -0.135 175.817 176.000 -0.079 0.000 1.020 26 Q CA -0.776 54.970 55.803 -0.095 0.000 0.785 26 Q CB 1.095 29.736 28.738 -0.162 0.000 1.259 26 Q HN 0.707 nan 8.270 nan 0.000 0.452 27 T N 0.151 114.700 114.554 -0.008 0.000 3.393 27 T HA 0.265 4.615 4.350 -0.000 0.000 0.248 27 T C 0.536 175.204 174.700 -0.053 0.000 0.992 27 T CA -0.018 62.090 62.100 0.013 0.000 0.929 27 T CB -0.379 68.562 68.868 0.122 0.000 1.065 27 T HN 0.749 nan 8.240 nan 0.000 0.597 28 M N -0.037 119.474 119.600 -0.148 0.000 2.292 28 M HA 0.375 4.855 4.480 -0.000 0.000 0.286 28 M C 1.766 178.050 176.300 -0.026 0.000 1.002 28 M CA 0.140 55.332 55.300 -0.180 0.000 1.029 28 M CB 0.781 33.050 32.600 -0.551 0.000 1.537 28 M HN 0.476 nan 8.290 nan 0.000 0.543 29 G N 1.018 109.806 108.800 -0.021 0.000 2.168 29 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.263 29 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.263 29 G C -0.185 174.803 174.900 0.147 0.000 0.977 29 G CA 0.057 45.191 45.100 0.057 0.000 0.659 29 G HN 0.644 nan 8.290 nan 0.000 0.533 30 H N 0.675 119.731 119.070 -0.022 0.000 2.964 30 H HA 0.127 4.683 4.556 -0.000 0.000 0.328 30 H C 0.845 176.137 175.328 -0.060 0.000 1.030 30 H CA -0.089 55.943 56.048 -0.027 0.000 1.445 30 H CB 0.843 30.596 29.762 -0.015 0.000 1.449 30 H HN 0.195 nan 8.280 nan 0.000 0.581 31 D N 2.858 123.288 120.400 0.051 0.000 2.194 31 D HA -0.061 4.579 4.640 -0.000 0.000 0.204 31 D C 0.300 176.534 176.300 -0.111 0.000 0.964 31 D CA 1.112 55.102 54.000 -0.016 0.000 0.846 31 D CB 0.388 41.192 40.800 0.007 0.000 0.962 31 D HN 0.438 nan 8.370 nan 0.000 0.490 32 K N 0.818 121.135 120.400 -0.139 0.000 2.276 32 K HA 0.363 4.683 4.320 -0.000 0.000 0.285 32 K C -0.135 176.154 176.600 -0.520 0.000 1.062 32 K CA 0.073 56.141 56.287 -0.365 0.000 0.918 32 K CB 1.135 33.444 32.500 -0.317 0.000 1.055 32 K HN -0.071 nan 8.250 nan 0.000 0.477 33 M N 3.334 122.441 119.600 -0.823 0.000 2.457 33 M HA 0.395 4.875 4.480 -0.000 0.000 0.300 33 M C -1.357 174.397 176.300 -0.909 0.000 1.141 33 M CA -0.922 53.916 55.300 -0.771 0.000 0.901 33 M CB 1.693 33.860 32.600 -0.722 0.000 1.687 33 M HN 0.401 nan 8.290 nan 0.000 0.449 34 Y N -0.738 119.464 120.300 -0.163 0.000 2.602 34 Y HA 0.582 5.132 4.550 -0.000 0.000 0.342 34 Y C -1.350 174.481 175.900 -0.115 0.000 1.029 34 Y CA -1.141 56.887 58.100 -0.119 0.000 1.080 34 Y CB 1.364 39.586 38.460 -0.396 0.000 1.284 34 Y HN 0.658 nan 8.280 nan 0.000 0.485 35 W N 1.749 123.092 121.300 0.071 0.000 2.631 35 W HA 0.544 5.204 4.660 -0.000 0.000 0.321 35 W C -1.694 174.765 176.519 -0.099 0.000 1.004 35 W CA -0.506 56.881 57.345 0.071 0.000 1.291 35 W CB 1.057 30.603 29.460 0.144 0.000 1.300 35 W HN 0.398 nan 8.180 nan 0.000 0.422 36 Y N 1.856 122.388 120.300 0.387 0.000 2.419 36 Y HA 0.480 5.030 4.550 -0.000 0.000 0.328 36 Y C 0.240 176.333 175.900 0.322 0.000 1.162 36 Y CA -0.939 57.303 58.100 0.237 0.000 1.174 36 Y CB 1.770 40.235 38.460 0.008 0.000 1.228 36 Y HN 0.235 nan 8.280 nan 0.000 0.473 37 Q N 2.645 122.680 119.800 0.392 0.000 2.304 37 Q HA 0.368 4.708 4.340 -0.000 0.000 0.270 37 Q C -1.833 174.245 176.000 0.129 0.000 1.035 37 Q CA -1.019 54.909 55.803 0.209 0.000 0.781 37 Q CB 1.873 30.742 28.738 0.218 0.000 1.261 37 Q HN 0.836 nan 8.270 nan 0.000 0.444 38 Q N 2.963 122.768 119.800 0.009 0.000 2.397 38 Q HA 0.353 4.693 4.340 -0.000 0.000 0.260 38 Q C -1.066 174.918 176.000 -0.026 0.000 1.002 38 Q CA -0.860 54.953 55.803 0.017 0.000 0.716 38 Q CB 1.407 30.135 28.738 -0.016 0.000 1.258 38 Q HN 0.449 nan 8.270 nan 0.000 0.477 39 D N 4.288 124.695 120.400 0.012 0.000 2.370 39 D HA 0.033 4.673 4.640 -0.000 0.000 0.235 39 D C -1.928 174.369 176.300 -0.005 0.000 1.228 39 D CA -0.550 53.446 54.000 -0.007 0.000 0.884 39 D CB 0.324 41.139 40.800 0.026 0.000 1.201 39 D HN 0.454 nan 8.370 nan 0.000 0.456 40 P HA 0.072 nan 4.420 nan 0.000 0.271 40 P C 0.611 177.914 177.300 0.005 0.000 1.220 40 P CA 0.076 63.174 63.100 -0.003 0.000 0.768 40 P CB 0.738 32.440 31.700 0.003 0.000 0.848 41 G N 2.027 110.826 108.800 -0.001 0.000 2.143 41 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 41 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 41 G C -0.029 174.874 174.900 0.005 0.000 0.991 41 G CA 0.152 45.252 45.100 0.002 0.000 0.689 41 G HN 0.525 nan 8.290 nan 0.000 0.522 42 M N -0.356 119.245 119.600 0.003 0.000 2.664 42 M HA 0.489 4.969 4.480 -0.000 0.000 0.279 42 M C 0.189 176.465 176.300 -0.040 0.000 1.275 42 M CA -1.038 54.266 55.300 0.007 0.000 0.829 42 M CB 1.815 34.454 32.600 0.065 0.000 1.727 42 M HN 0.259 nan 8.290 nan 0.000 0.459 43 E N 1.652 121.793 120.200 -0.099 0.000 2.359 43 E HA 0.469 4.819 4.350 -0.000 0.000 0.255 43 E C -1.075 175.334 176.600 -0.317 0.000 1.191 43 E CA -0.489 55.796 56.400 -0.191 0.000 0.952 43 E CB 0.709 30.284 29.700 -0.208 0.000 1.152 43 E HN 0.649 nan 8.360 nan 0.000 0.496 44 L N 1.217 122.268 121.223 -0.287 0.000 2.485 44 L HA 0.119 4.459 4.340 -0.000 0.000 0.275 44 L C 0.352 177.024 176.870 -0.331 0.000 1.207 44 L CA 0.308 55.006 54.840 -0.236 0.000 0.855 44 L CB -0.106 41.773 42.059 -0.299 0.000 1.114 44 L HN 0.406 nan 8.230 nan 0.000 0.485 45 H N 3.352 122.514 119.070 0.153 0.000 3.078 45 H HA 0.243 4.799 4.556 -0.000 0.000 0.319 45 H C -0.754 174.719 175.328 0.243 0.000 0.995 45 H CA -0.902 55.243 56.048 0.162 0.000 1.417 45 H CB 1.906 31.726 29.762 0.096 0.000 1.598 45 H HN 0.338 nan 8.280 nan 0.000 0.515 46 L N 3.701 125.140 121.223 0.360 0.000 2.490 46 L HA 0.079 4.419 4.340 -0.000 0.000 0.274 46 L C 0.538 177.465 176.870 0.094 0.000 1.201 46 L CA 0.696 55.602 54.840 0.111 0.000 0.869 46 L CB 0.046 42.117 42.059 0.021 0.000 1.123 46 L HN 0.647 nan 8.230 nan 0.000 0.484 47 I N 2.763 123.344 120.570 0.018 0.000 3.673 47 I HA 0.179 4.349 4.170 -0.000 0.000 0.281 47 I C -0.075 175.851 176.117 -0.318 0.000 1.182 47 I CA -0.212 60.987 61.300 -0.170 0.000 1.391 47 I CB 0.067 37.911 38.000 -0.261 0.000 1.383 47 I HN 0.477 nan 8.210 nan 0.000 0.456 48 H N 0.474 119.669 119.070 0.208 0.000 2.851 48 H HA 0.522 5.078 4.556 -0.000 0.000 0.372 48 H C -1.632 173.938 175.328 0.404 0.000 1.158 48 H CA -0.698 55.485 56.048 0.224 0.000 1.159 48 H CB 2.069 31.919 29.762 0.146 0.000 1.757 48 H HN 0.044 nan 8.280 nan 0.000 0.546 49 Y N -0.936 119.571 120.300 0.344 0.000 2.571 49 Y HA 0.616 5.166 4.550 -0.000 0.000 0.341 49 Y C -0.911 174.909 175.900 -0.134 0.000 1.076 49 Y CA -0.938 57.168 58.100 0.010 0.000 1.029 49 Y CB 1.742 40.117 38.460 -0.142 0.000 1.308 49 Y HN 0.497 nan 8.280 nan 0.000 0.461 50 S N 1.451 116.885 115.700 -0.444 0.000 2.547 50 S HA 0.446 4.916 4.470 -0.000 0.000 0.281 50 S C -0.982 173.371 174.600 -0.412 0.000 1.118 50 S CA -0.563 57.392 58.200 -0.408 0.000 0.947 50 S CB 0.631 63.452 63.200 -0.633 0.000 1.053 50 S HN 0.693 nan 8.310 nan 0.000 0.482 51 Y N 3.183 123.403 120.300 -0.134 0.000 2.517 51 Y HA 0.432 4.982 4.550 -0.000 0.000 0.281 51 Y C 1.661 177.492 175.900 -0.115 0.000 1.125 51 Y CA 0.751 58.790 58.100 -0.101 0.000 1.283 51 Y CB 0.251 38.697 38.460 -0.023 0.000 1.042 51 Y HN 0.937 nan 8.280 nan 0.000 0.547 52 G N -1.249 107.562 108.800 0.019 0.000 2.336 52 G HA2 0.244 4.204 3.960 -0.000 0.000 0.286 52 G HA3 0.244 4.204 3.960 -0.000 0.000 0.286 52 G C -1.607 173.297 174.900 0.006 0.000 1.269 52 G CA -0.887 44.208 45.100 -0.007 0.000 0.873 52 G HN -0.228 nan 8.290 nan 0.000 0.494 53 V N 2.064 121.993 119.914 0.024 0.000 2.694 53 V HA 0.155 4.275 4.120 -0.000 0.000 0.306 53 V C 1.043 177.164 176.094 0.044 0.000 1.054 53 V CA 1.034 63.360 62.300 0.043 0.000 1.161 53 V CB 0.722 32.570 31.823 0.041 0.000 0.916 53 V HN 0.953 nan 8.190 nan 0.000 0.490 54 N N 1.048 119.780 118.700 0.054 0.000 2.828 54 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 54 N C 0.282 175.818 175.510 0.044 0.000 1.044 54 N CA 1.341 54.417 53.050 0.043 0.000 0.851 54 N CB -1.055 37.448 38.487 0.027 0.000 1.136 54 N HN 0.984 nan 8.380 nan 0.000 0.572 55 S N -0.387 115.350 115.700 0.061 0.000 2.478 55 S HA 0.687 5.157 4.470 -0.000 0.000 0.312 55 S C 0.112 174.760 174.600 0.080 0.000 1.094 55 S CA -0.012 58.231 58.200 0.071 0.000 1.081 55 S CB 2.596 65.869 63.200 0.122 0.000 1.007 55 S HN 0.280 nan 8.310 nan 0.000 0.475 56 T N 0.590 115.170 114.554 0.043 0.000 2.879 56 T HA 0.701 5.051 4.350 -0.000 0.000 0.290 56 T C -1.380 173.265 174.700 -0.093 0.000 0.993 56 T CA -0.691 61.422 62.100 0.021 0.000 0.975 56 T CB 1.555 70.419 68.868 -0.007 0.000 0.981 56 T HN 0.625 nan 8.240 nan 0.000 0.439 57 E N 2.268 122.315 120.200 -0.254 0.000 2.340 57 E HA 0.449 4.799 4.350 -0.000 0.000 0.273 57 E C -0.921 175.490 176.600 -0.315 0.000 0.891 57 E CA -0.925 55.179 56.400 -0.494 0.000 0.757 57 E CB 2.980 31.900 29.700 -1.300 0.000 1.231 57 E HN 0.649 nan 8.360 nan 0.000 0.439 58 K N 0.097 120.467 120.400 -0.050 0.000 2.156 58 K HA 0.559 4.879 4.320 -0.000 0.000 0.254 58 K C 0.767 177.488 176.600 0.202 0.000 0.950 58 K CA -0.549 55.823 56.287 0.141 0.000 0.849 58 K CB 1.878 34.468 32.500 0.149 0.000 1.100 58 K HN 0.643 nan 8.250 nan 0.000 0.434 59 G N 0.558 109.464 108.800 0.177 0.000 2.720 59 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.204 59 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.204 59 G C -0.117 174.847 174.900 0.108 0.000 1.113 59 G CA 0.213 45.433 45.100 0.201 0.000 0.805 59 G HN 0.636 nan 8.290 nan 0.000 0.536 60 D N 1.061 121.488 120.400 0.045 0.000 2.464 60 D HA 0.250 4.890 4.640 -0.000 0.000 0.243 60 D C 1.731 178.038 176.300 0.011 0.000 1.104 60 D CA -0.434 53.577 54.000 0.017 0.000 0.883 60 D CB 1.090 41.881 40.800 -0.016 0.000 1.050 60 D HN 0.055 nan 8.370 nan 0.000 0.524 61 L N 2.454 123.695 121.223 0.030 0.000 2.082 61 L HA -0.276 4.064 4.340 -0.000 0.000 0.223 61 L C 1.619 178.505 176.870 0.027 0.000 1.086 61 L CA 1.509 56.370 54.840 0.034 0.000 0.793 61 L CB -0.966 41.113 42.059 0.033 0.000 0.896 61 L HN 0.404 nan 8.230 nan 0.000 0.441 62 S N -0.893 114.816 115.700 0.014 0.000 4.120 62 S HA 0.215 4.685 4.470 -0.000 0.000 0.196 62 S C 1.065 175.677 174.600 0.021 0.000 1.447 62 S CA -0.110 58.100 58.200 0.017 0.000 0.939 62 S CB 0.491 63.694 63.200 0.005 0.000 1.496 62 S HN 0.426 nan 8.310 nan 0.000 0.460 63 S N 1.796 117.512 115.700 0.027 0.000 2.398 63 S HA 0.140 4.610 4.470 -0.000 0.000 0.220 63 S C 0.845 175.493 174.600 0.080 0.000 1.046 63 S CA 0.439 58.650 58.200 0.018 0.000 0.953 63 S CB -0.633 62.531 63.200 -0.060 0.000 0.856 63 S HN 0.672 nan 8.310 nan 0.000 0.506 64 E N 0.170 120.421 120.200 0.084 0.000 4.155 64 E HA -0.164 4.186 4.350 -0.000 0.000 0.367 64 E C 0.109 176.719 176.600 0.018 0.000 0.631 64 E CA 0.770 57.220 56.400 0.083 0.000 1.351 64 E CB -2.027 27.791 29.700 0.195 0.000 1.759 64 E HN 0.746 nan 8.360 nan 0.000 0.401 65 S N -0.242 115.484 115.700 0.044 0.000 2.718 65 S HA 0.768 5.238 4.470 -0.000 0.000 0.300 65 S C 0.030 174.630 174.600 0.000 0.000 1.117 65 S CA -0.332 57.855 58.200 -0.022 0.000 1.002 65 S CB 2.631 65.787 63.200 -0.073 0.000 1.092 65 S HN 0.055 nan 8.310 nan 0.000 0.542 66 T N 0.659 115.087 114.554 -0.210 0.000 2.906 66 T HA 0.728 5.078 4.350 -0.000 0.000 0.295 66 T C -0.913 173.495 174.700 -0.488 0.000 1.075 66 T CA -0.580 61.307 62.100 -0.355 0.000 1.005 66 T CB 1.532 70.264 68.868 -0.226 0.000 1.136 66 T HN 0.696 nan 8.240 nan 0.000 0.498 67 V N 1.163 120.751 119.914 -0.543 0.000 3.130 67 V HA 0.902 5.022 4.120 -0.000 0.000 0.310 67 V C -0.829 175.094 176.094 -0.284 0.000 1.158 67 V CA -1.118 60.867 62.300 -0.525 0.000 1.029 67 V CB 2.296 33.637 31.823 -0.803 0.000 1.057 67 V HN 1.093 nan 8.190 nan 0.000 0.436 68 S N 1.134 116.721 115.700 -0.188 0.000 2.668 68 S HA 0.643 5.113 4.470 -0.000 0.000 0.277 68 S C -0.900 173.783 174.600 0.139 0.000 1.170 68 S CA -0.841 57.349 58.200 -0.017 0.000 0.994 68 S CB 1.820 64.997 63.200 -0.038 0.000 1.051 68 S HN 0.705 nan 8.310 nan 0.000 0.484 69 R N 2.799 123.429 120.500 0.217 0.000 3.752 69 R HA 0.543 4.883 4.340 -0.000 0.000 0.291 69 R C 0.426 176.813 176.300 0.146 0.000 1.433 69 R CA -0.757 55.504 56.100 0.268 0.000 1.518 69 R CB -1.331 29.119 30.300 0.250 0.000 1.413 69 R HN 0.874 nan 8.270 nan 0.000 0.676 70 I N -0.239 120.405 120.570 0.123 0.000 2.493 70 I HA -0.128 4.042 4.170 -0.000 0.000 0.254 70 I C 0.657 176.830 176.117 0.094 0.000 1.160 70 I CA 1.094 62.444 61.300 0.083 0.000 1.445 70 I CB 0.003 38.038 38.000 0.058 0.000 1.086 70 I HN 0.189 nan 8.210 nan 0.000 0.433 71 R N -0.823 119.760 120.500 0.137 0.000 2.837 71 R HA 0.338 4.678 4.340 -0.000 0.000 0.271 71 R C 0.682 177.054 176.300 0.120 0.000 0.993 71 R CA -0.467 55.716 56.100 0.139 0.000 0.931 71 R CB 1.498 31.924 30.300 0.211 0.000 1.206 71 R HN -0.203 nan 8.270 nan 0.000 0.474 72 T N 0.803 115.401 114.554 0.075 0.000 2.915 72 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 72 T C 0.911 175.611 174.700 0.001 0.000 1.071 72 T CA 1.392 63.512 62.100 0.032 0.000 1.132 72 T CB 0.015 68.897 68.868 0.024 0.000 0.878 72 T HN 0.504 nan 8.240 nan 0.000 0.479 73 E N 0.217 120.407 120.200 -0.016 0.000 2.299 73 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 73 E C 0.402 176.750 176.600 -0.419 0.000 0.998 73 E CA 0.663 56.938 56.400 -0.208 0.000 0.851 73 E CB 0.120 29.662 29.700 -0.263 0.000 0.795 73 E HN 0.574 nan 8.360 nan 0.000 0.492 74 H N -1.057 118.083 119.070 0.117 0.000 2.529 74 H HA 0.283 4.839 4.556 -0.000 0.000 0.348 74 H C -1.085 174.407 175.328 0.272 0.000 1.079 74 H CA -0.667 55.481 56.048 0.167 0.000 1.198 74 H CB 1.340 31.176 29.762 0.124 0.000 1.521 74 H HN -0.025 nan 8.280 nan 0.000 0.514 75 F N 4.644 124.719 119.950 0.209 0.000 2.576 75 F HA 0.235 4.762 4.527 -0.000 0.000 0.365 75 F C -2.557 173.479 175.800 0.393 0.000 1.506 75 F CA -2.459 55.676 58.000 0.224 0.000 1.113 75 F CB 0.820 39.913 39.000 0.155 0.000 1.293 75 F HN 0.227 nan 8.300 nan 0.000 0.540 76 P HA 0.016 nan 4.420 nan 0.000 0.262 76 P C -0.253 176.907 177.300 -0.233 0.000 1.199 76 P CA 0.102 63.248 63.100 0.076 0.000 0.763 76 P CB 1.477 33.206 31.700 0.049 0.000 0.790 77 L N 4.749 125.693 121.223 -0.464 0.000 2.421 77 L HA 0.565 4.905 4.340 -0.000 0.000 0.263 77 L C 0.055 176.598 176.870 -0.545 0.000 1.122 77 L CA 0.598 54.953 54.840 -0.809 0.000 0.804 77 L CB 0.860 41.955 42.059 -1.607 0.000 1.150 77 L HN 0.387 nan 8.230 nan 0.000 0.457 78 T N 3.970 118.236 114.554 -0.479 0.000 2.932 78 T HA 0.522 4.872 4.350 -0.000 0.000 0.318 78 T C -1.640 172.870 174.700 -0.316 0.000 1.265 78 T CA -0.327 61.565 62.100 -0.347 0.000 1.036 78 T CB 1.474 70.191 68.868 -0.252 0.000 1.209 78 T HN 0.567 nan 8.240 nan 0.000 0.484 79 L N 2.843 123.894 121.223 -0.286 0.000 2.442 79 L HA 0.555 4.895 4.340 -0.000 0.000 0.261 79 L C 1.023 177.780 176.870 -0.188 0.000 1.000 79 L CA -0.366 54.307 54.840 -0.278 0.000 0.882 79 L CB 1.218 43.034 42.059 -0.405 0.000 1.207 79 L HN 0.675 nan 8.230 nan 0.000 0.443 80 E N 1.867 121.985 120.200 -0.136 0.000 2.041 80 E HA -0.177 4.173 4.350 -0.000 0.000 0.227 80 E C 0.345 176.907 176.600 -0.064 0.000 1.039 80 E CA 2.074 58.422 56.400 -0.086 0.000 0.904 80 E CB 0.019 29.684 29.700 -0.060 0.000 0.808 80 E HN 0.695 nan 8.360 nan 0.000 0.510 81 S N -0.509 115.168 115.700 -0.038 0.000 2.480 81 S HA 0.703 5.173 4.470 -0.000 0.000 0.286 81 S C -0.189 174.420 174.600 0.016 0.000 1.180 81 S CA -0.516 57.684 58.200 -0.000 0.000 1.075 81 S CB 1.748 64.964 63.200 0.027 0.000 0.996 81 S HN 0.487 nan 8.310 nan 0.000 0.487 82 A N 3.834 126.677 122.820 0.039 0.000 2.388 82 A HA 0.658 4.978 4.320 -0.000 0.000 0.257 82 A C 0.409 178.118 177.584 0.208 0.000 1.095 82 A CA -0.629 51.468 52.037 0.100 0.000 0.791 82 A CB 0.270 19.320 19.000 0.085 0.000 1.029 82 A HN 0.914 nan 8.150 nan 0.000 0.489 83 R N 2.233 122.987 120.500 0.422 0.000 2.604 83 R HA 0.327 4.667 4.340 -0.000 0.000 0.281 83 R C -2.330 174.054 176.300 0.141 0.000 1.020 83 R CA -1.720 54.517 56.100 0.229 0.000 0.899 83 R CB 2.266 32.609 30.300 0.071 0.000 1.205 83 R HN 0.525 nan 8.270 nan 0.000 0.450 84 P HA -0.161 nan 4.420 nan 0.000 0.229 84 P C 0.657 177.959 177.300 0.003 0.000 1.150 84 P CA 1.219 64.356 63.100 0.062 0.000 0.765 84 P CB 0.333 32.067 31.700 0.057 0.000 0.783 85 S N -1.973 113.650 115.700 -0.127 0.000 2.501 85 S HA -0.047 4.423 4.470 -0.000 0.000 0.220 85 S C 1.745 176.243 174.600 -0.171 0.000 0.997 85 S CA 0.153 58.246 58.200 -0.178 0.000 0.919 85 S CB -1.176 61.869 63.200 -0.258 0.000 0.778 85 S HN 0.256 nan 8.310 nan 0.000 0.523 86 H N 1.767 120.892 119.070 0.090 0.000 2.512 86 H HA 0.152 4.708 4.556 -0.000 0.000 0.279 86 H C 0.290 175.700 175.328 0.136 0.000 0.999 86 H CA 0.803 56.935 56.048 0.140 0.000 1.283 86 H CB -0.807 29.057 29.762 0.169 0.000 1.421 86 H HN 0.311 nan 8.280 nan 0.000 0.554 87 T N 3.111 117.787 114.554 0.203 0.000 2.576 87 T HA 0.130 4.480 4.350 -0.000 0.000 0.251 87 T C 0.475 175.210 174.700 0.059 0.000 1.050 87 T CA 0.695 62.886 62.100 0.150 0.000 1.286 87 T CB -0.381 68.562 68.868 0.125 0.000 1.028 87 T HN 0.551 nan 8.240 nan 0.000 0.509 88 S N 2.277 117.968 115.700 -0.016 0.000 2.654 88 S HA 0.363 4.833 4.470 -0.000 0.000 0.267 88 S C -1.278 173.132 174.600 -0.318 0.000 1.151 88 S CA -1.280 56.830 58.200 -0.150 0.000 0.873 88 S CB 1.324 64.408 63.200 -0.193 0.000 1.181 88 S HN 0.593 nan 8.310 nan 0.000 0.489 89 Q N -0.463 119.144 119.800 -0.320 0.000 2.256 89 Q HA 0.612 4.952 4.340 -0.000 0.000 0.232 89 Q C -1.917 173.794 176.000 -0.483 0.000 0.965 89 Q CA -0.459 55.182 55.803 -0.270 0.000 0.908 89 Q CB 0.625 29.297 28.738 -0.110 0.000 1.209 89 Q HN 0.642 nan 8.270 nan 0.000 0.489 90 Y N 1.503 121.888 120.300 0.142 0.000 2.332 90 Y HA 0.379 4.929 4.550 -0.000 0.000 0.325 90 Y C -1.031 175.117 175.900 0.414 0.000 1.054 90 Y CA -0.550 57.722 58.100 0.286 0.000 1.119 90 Y CB 1.259 39.858 38.460 0.232 0.000 1.168 90 Y HN 0.463 nan 8.280 nan 0.000 0.439 91 L N 3.801 125.372 121.223 0.580 0.000 2.313 91 L HA 0.532 4.872 4.340 -0.000 0.000 0.283 91 L C -0.370 176.573 176.870 0.122 0.000 1.013 91 L CA -0.807 54.246 54.840 0.355 0.000 0.816 91 L CB 1.462 43.703 42.059 0.304 0.000 1.236 91 L HN 0.703 nan 8.230 nan 0.000 0.419 92 c N 3.929 122.301 118.600 -0.381 0.000 2.307 92 c HA 0.871 5.441 4.570 -0.000 0.000 0.340 92 c C 0.452 174.420 174.090 -0.204 0.000 1.275 92 c CA -0.340 55.423 56.329 -0.944 0.000 1.811 92 c CB 0.032 41.765 42.510 -1.294 0.000 2.372 92 c HN 0.901 nan 8.230 nan 0.000 0.531 93 A N 4.728 127.510 122.820 -0.064 0.000 2.380 93 A HA 0.957 5.277 4.320 -0.000 0.000 0.315 93 A C -0.329 177.464 177.584 0.349 0.000 1.101 93 A CA -0.120 52.086 52.037 0.283 0.000 0.771 93 A CB 1.596 20.779 19.000 0.306 0.000 1.287 93 A HN 1.857 nan 8.150 nan 0.000 0.436 94 S N 0.095 116.035 115.700 0.401 0.000 2.533 94 S HA 0.793 5.263 4.470 -0.000 0.000 0.271 94 S C -0.611 174.303 174.600 0.523 0.000 1.143 94 S CA 0.066 58.475 58.200 0.348 0.000 0.891 94 S CB 1.319 64.608 63.200 0.149 0.000 1.105 94 S HN 1.998 nan 8.310 nan 0.000 0.468 95 S N 0.950 116.937 115.700 0.480 0.000 2.599 95 S HA 0.652 5.122 4.470 -0.000 0.000 0.294 95 S C -0.285 174.150 174.600 -0.275 0.000 1.094 95 S CA -0.816 57.539 58.200 0.260 0.000 0.931 95 S CB 1.384 64.742 63.200 0.263 0.000 1.093 95 S HN 0.969 nan 8.310 nan 0.000 0.488 96 E N 0.237 120.205 120.200 -0.387 0.000 2.492 96 E HA -0.014 4.336 4.350 -0.000 0.000 0.266 96 E C 0.342 176.735 176.600 -0.345 0.000 1.187 96 E CA 0.101 56.153 56.400 -0.580 0.000 1.036 96 E CB 0.269 29.901 29.700 -0.115 0.000 0.994 96 E HN 0.695 nan 8.360 nan 0.000 0.468 97 N N 0.569 119.123 118.700 -0.244 0.000 2.348 97 N HA 0.200 4.940 4.740 -0.000 0.000 0.183 97 N C -0.091 175.389 175.510 -0.049 0.000 1.094 97 N CA 0.375 53.360 53.050 -0.108 0.000 0.885 97 N CB 0.717 39.162 38.487 -0.070 0.000 1.065 97 N HN 0.305 nan 8.380 nan 0.000 0.472 98 I N -0.875 119.666 120.570 -0.047 0.000 3.145 98 I HA 0.424 4.594 4.170 -0.000 0.000 0.313 98 I C 0.931 177.040 176.117 -0.012 0.000 1.122 98 I CA -0.824 60.463 61.300 -0.022 0.000 0.987 98 I CB 2.018 40.006 38.000 -0.020 0.000 1.236 98 I HN 0.118 nan 8.210 nan 0.000 0.453 99 G N 1.802 110.600 108.800 -0.003 0.000 2.575 99 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.267 99 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.267 99 G C -0.010 174.901 174.900 0.019 0.000 1.264 99 G CA -0.142 44.961 45.100 0.005 0.000 0.935 99 G HN 0.610 nan 8.290 nan 0.000 0.568 100 T N 2.309 116.882 114.554 0.031 0.000 3.416 100 T HA 0.481 4.831 4.350 -0.000 0.000 0.247 100 T C 1.097 175.841 174.700 0.073 0.000 0.973 100 T CA 1.132 63.259 62.100 0.045 0.000 1.166 100 T CB -0.680 68.218 68.868 0.051 0.000 1.040 100 T HN 1.985 nan 8.240 nan 0.000 0.746 101 A N 3.716 126.566 122.820 0.050 0.000 2.552 101 A HA -0.100 4.220 4.320 -0.000 0.000 0.275 101 A C -0.043 177.599 177.584 0.097 0.000 0.917 101 A CA 0.448 52.519 52.037 0.055 0.000 1.021 101 A CB -0.483 18.537 19.000 0.034 0.000 0.774 101 A HN 0.736 nan 8.150 nan 0.000 0.426 102 Y N 1.239 121.513 120.300 -0.044 0.000 2.419 102 Y HA 0.600 5.150 4.550 -0.000 0.000 0.328 102 Y C 0.392 176.294 175.900 0.003 0.000 1.162 102 Y CA -0.351 57.734 58.100 -0.026 0.000 1.174 102 Y CB 1.425 39.864 38.460 -0.034 0.000 1.228 102 Y HN 0.758 nan 8.280 nan 0.000 0.473 103 E N 3.915 124.038 120.200 -0.129 0.000 2.290 103 E HA 0.246 4.596 4.350 -0.000 0.000 0.274 103 E C -2.000 174.605 176.600 0.009 0.000 0.889 103 E CA -0.738 55.682 56.400 0.033 0.000 0.760 103 E CB 1.765 31.472 29.700 0.013 0.000 1.206 103 E HN 0.737 nan 8.360 nan 0.000 0.419 104 Q N 3.608 123.502 119.800 0.156 0.000 2.650 104 Q HA 0.185 4.525 4.340 -0.000 0.000 0.239 104 Q C -0.914 175.192 176.000 0.177 0.000 0.893 104 Q CA -0.709 55.145 55.803 0.087 0.000 0.755 104 Q CB -0.012 28.750 28.738 0.039 0.000 1.349 104 Q HN 0.615 nan 8.270 nan 0.000 0.461 105 Y N -0.397 119.961 120.300 0.097 0.000 2.883 105 Y HA 0.400 4.950 4.550 -0.000 0.000 0.385 105 Y C 0.427 176.383 175.900 0.094 0.000 1.067 105 Y CA -1.252 56.896 58.100 0.081 0.000 1.682 105 Y CB -0.145 38.359 38.460 0.073 0.000 1.606 105 Y HN 0.352 nan 8.280 nan 0.000 0.508 106 F N 2.281 122.145 119.950 -0.144 0.000 2.271 106 F HA -0.085 4.442 4.527 -0.000 0.000 0.302 106 F C 2.137 177.874 175.800 -0.106 0.000 1.063 106 F CA 1.030 58.928 58.000 -0.170 0.000 1.362 106 F CB -0.676 38.229 39.000 -0.159 0.000 1.060 106 F HN 0.552 nan 8.300 nan 0.000 0.521 107 G N 2.347 111.193 108.800 0.077 0.000 2.815 107 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.304 107 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.304 107 G C -1.217 173.670 174.900 -0.023 0.000 0.392 107 G CA -0.287 44.822 45.100 0.015 0.000 1.202 107 G HN 0.253 nan 8.290 nan 0.000 0.200 108 P HA -0.128 nan 4.420 nan 0.000 0.223 108 P C 1.179 178.430 177.300 -0.082 0.000 1.140 108 P CA 1.517 64.554 63.100 -0.105 0.000 0.783 108 P CB -0.219 31.434 31.700 -0.078 0.000 0.759 109 G N -1.189 107.604 108.800 -0.011 0.000 2.712 109 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 109 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 109 G C -0.834 174.060 174.900 -0.010 0.000 1.321 109 G CA -0.581 44.542 45.100 0.039 0.000 0.813 109 G HN 0.148 nan 8.290 nan 0.000 0.599 110 T N 2.692 117.304 114.554 0.097 0.000 2.791 110 T HA 0.530 4.880 4.350 -0.000 0.000 0.288 110 T C 0.424 175.117 174.700 -0.012 0.000 0.999 110 T CA -0.685 61.434 62.100 0.032 0.000 0.952 110 T CB 1.243 70.223 68.868 0.187 0.000 0.938 110 T HN 0.574 nan 8.240 nan 0.000 0.444 111 R N 2.957 123.277 120.500 -0.300 0.000 2.248 111 R HA 0.343 4.683 4.340 -0.000 0.000 0.328 111 R C -0.784 175.506 176.300 -0.016 0.000 1.067 111 R CA -0.701 55.241 56.100 -0.263 0.000 0.924 111 R CB 0.534 30.411 30.300 -0.704 0.000 1.013 111 R HN 0.411 nan 8.270 nan 0.000 0.454 112 L N 2.860 124.206 121.223 0.206 0.000 2.329 112 L HA 0.472 4.812 4.340 -0.000 0.000 0.279 112 L C -0.768 176.311 176.870 0.348 0.000 1.014 112 L CA 0.082 55.113 54.840 0.318 0.000 0.814 112 L CB 2.233 44.534 42.059 0.404 0.000 1.257 112 L HN 0.435 nan 8.230 nan 0.000 0.424 113 T N 4.641 119.403 114.554 0.346 0.000 2.906 113 T HA 0.469 4.819 4.350 -0.000 0.000 0.302 113 T C -0.826 174.004 174.700 0.216 0.000 1.002 113 T CA -0.351 61.884 62.100 0.225 0.000 0.988 113 T CB 1.199 70.096 68.868 0.049 0.000 0.972 113 T HN 0.358 nan 8.240 nan 0.000 0.447 114 V N 4.458 124.496 119.914 0.206 0.000 2.406 114 V HA 0.433 4.553 4.120 -0.000 0.000 0.272 114 V C 0.423 176.633 176.094 0.194 0.000 1.043 114 V CA -0.413 62.001 62.300 0.190 0.000 0.915 114 V CB 1.194 33.130 31.823 0.188 0.000 0.988 114 V HN 0.936 nan 8.190 nan 0.000 0.466 115 T N 4.194 118.855 114.554 0.179 0.000 2.797 115 T HA 0.334 4.684 4.350 -0.000 0.000 0.279 115 T C -0.108 174.652 174.700 0.100 0.000 0.991 115 T CA -0.627 61.570 62.100 0.162 0.000 0.979 115 T CB 1.178 70.146 68.868 0.167 0.000 0.943 115 T HN 0.701 nan 8.240 nan 0.000 0.444 116 E N 3.172 123.415 120.200 0.071 0.000 2.059 116 E HA 0.226 4.576 4.350 -0.000 0.000 0.262 116 E C -0.655 175.965 176.600 0.033 0.000 1.230 116 E CA -0.086 56.341 56.400 0.046 0.000 0.951 116 E CB -0.307 29.411 29.700 0.029 0.000 1.038 116 E HN 0.638 nan 8.360 nan 0.000 0.425 117 D N 0.172 120.598 120.400 0.043 0.000 10.820 117 D HA -0.211 4.429 4.640 -0.000 0.000 0.345 117 D C 0.211 176.544 176.300 0.055 0.000 3.128 117 D CA 0.726 54.750 54.000 0.040 0.000 2.682 117 D CB 0.082 40.893 40.800 0.018 0.000 1.197 117 D HN 0.477 nan 8.370 nan 0.000 0.939 118 L N -1.458 119.814 121.223 0.082 0.000 2.700 118 L HA 0.319 4.659 4.340 -0.000 0.000 0.234 118 L C 1.184 178.161 176.870 0.178 0.000 1.156 118 L CA -0.318 54.600 54.840 0.130 0.000 0.946 118 L CB -0.066 42.095 42.059 0.170 0.000 1.216 118 L HN 0.206 nan 8.230 nan 0.000 0.493 119 K N 0.868 121.331 120.400 0.105 0.000 2.551 119 K HA 0.063 4.383 4.320 -0.000 0.000 0.192 119 K C 0.063 176.737 176.600 0.122 0.000 1.027 119 K CA 0.274 56.617 56.287 0.093 0.000 1.059 119 K CB -0.185 32.295 32.500 -0.033 0.000 0.831 119 K HN 0.423 nan 8.250 nan 0.000 0.508 120 N N 0.283 119.043 118.700 0.100 0.000 2.273 120 N HA 0.041 4.781 4.740 -0.000 0.000 0.231 120 N C -1.022 174.570 175.510 0.136 0.000 1.134 120 N CA -0.039 53.095 53.050 0.140 0.000 0.856 120 N CB 0.942 39.325 38.487 -0.174 0.000 1.068 120 N HN -0.157 nan 8.380 nan 0.000 0.510 121 V N 1.308 121.248 119.914 0.044 0.000 2.394 121 V HA 0.467 4.587 4.120 -0.000 0.000 0.282 121 V C -0.752 175.238 176.094 -0.173 0.000 1.031 121 V CA -0.421 61.962 62.300 0.138 0.000 0.881 121 V CB 0.422 32.312 31.823 0.112 0.000 0.982 121 V HN 0.031 nan 8.190 nan 0.000 0.451 122 F N 6.014 126.081 119.950 0.195 0.000 2.574 122 F HA 0.568 5.095 4.527 -0.000 0.000 0.313 122 F C -2.292 173.408 175.800 -0.167 0.000 1.130 122 F CA -2.311 55.723 58.000 0.057 0.000 0.936 122 F CB 2.510 41.544 39.000 0.057 0.000 1.219 122 F HN 0.303 nan 8.300 nan 0.000 0.445 123 P HA 0.258 nan 4.420 nan 0.000 0.274 123 P C -2.842 174.256 177.300 -0.338 0.000 1.256 123 P CA -1.554 61.108 63.100 -0.730 0.000 0.795 123 P CB 0.884 32.396 31.700 -0.314 0.000 1.038 124 P HA 0.304 nan 4.420 nan 0.000 0.281 124 P C -0.730 176.489 177.300 -0.135 0.000 1.264 124 P CA -0.320 62.640 63.100 -0.234 0.000 0.824 124 P CB 1.126 32.477 31.700 -0.581 0.000 1.092 125 E N 0.463 120.626 120.200 -0.062 0.000 2.183 125 E HA 0.296 4.646 4.350 -0.000 0.000 0.250 125 E C -0.492 176.080 176.600 -0.045 0.000 0.901 125 E CA -0.769 55.611 56.400 -0.033 0.000 0.741 125 E CB 1.217 30.929 29.700 0.019 0.000 1.182 125 E HN 0.169 nan 8.360 nan 0.000 0.425 126 V N 1.801 121.665 119.914 -0.083 0.000 2.924 126 V HA 0.546 4.666 4.120 -0.000 0.000 0.305 126 V C 0.266 176.333 176.094 -0.045 0.000 1.073 126 V CA -0.148 62.099 62.300 -0.089 0.000 1.098 126 V CB 1.295 33.035 31.823 -0.137 0.000 1.000 126 V HN 0.729 nan 8.190 nan 0.000 0.484 127 A N 3.508 126.320 122.820 -0.013 0.000 2.530 127 A HA 0.677 4.997 4.320 -0.000 0.000 0.297 127 A C -1.200 176.407 177.584 0.039 0.000 1.059 127 A CA -0.420 51.603 52.037 -0.024 0.000 0.782 127 A CB 1.275 20.296 19.000 0.034 0.000 1.301 127 A HN 0.565 nan 8.150 nan 0.000 0.394 128 V N 1.440 121.293 119.914 -0.101 0.000 2.834 128 V HA 0.751 4.871 4.120 -0.000 0.000 0.313 128 V C -0.924 175.055 176.094 -0.192 0.000 1.060 128 V CA -0.422 61.909 62.300 0.052 0.000 0.989 128 V CB 1.484 33.349 31.823 0.069 0.000 1.041 128 V HN 0.703 nan 8.190 nan 0.000 0.459 129 F N 0.668 120.636 119.950 0.029 0.000 2.539 129 F HA 0.444 4.971 4.527 -0.000 0.000 0.328 129 F C 0.395 176.131 175.800 -0.106 0.000 1.148 129 F CA -0.829 57.161 58.000 -0.017 0.000 0.940 129 F CB 1.263 40.254 39.000 -0.015 0.000 1.194 129 F HN 0.466 nan 8.300 nan 0.000 0.438 130 E N 4.906 125.107 120.200 0.003 0.000 2.413 130 E HA 0.097 4.447 4.350 -0.000 0.000 0.263 130 E C -2.024 174.466 176.600 -0.182 0.000 1.015 130 E CA -1.445 54.851 56.400 -0.174 0.000 0.916 130 E CB 0.237 29.958 29.700 0.036 0.000 0.947 130 E HN 0.252 nan 8.360 nan 0.000 0.440 131 P HA -0.088 nan 4.420 nan 0.000 0.268 131 P C -0.502 176.727 177.300 -0.118 0.000 1.208 131 P CA -0.065 62.854 63.100 -0.302 0.000 0.777 131 P CB 0.806 32.204 31.700 -0.504 0.000 0.875 132 S N 0.768 116.427 115.700 -0.069 0.000 2.465 132 S HA -0.001 4.469 4.470 -0.000 0.000 0.280 132 S C 1.388 175.998 174.600 0.016 0.000 1.232 132 S CA -0.327 57.869 58.200 -0.007 0.000 1.066 132 S CB -0.467 62.730 63.200 -0.005 0.000 0.929 132 S HN 0.535 nan 8.310 nan 0.000 0.494 133 E N 4.420 124.654 120.200 0.056 0.000 2.147 133 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 133 E C 1.958 178.599 176.600 0.069 0.000 1.005 133 E CA 1.533 57.983 56.400 0.084 0.000 0.810 133 E CB -0.253 29.502 29.700 0.092 0.000 0.736 133 E HN 0.883 nan 8.360 nan 0.000 0.460 134 A N 1.308 124.161 122.820 0.056 0.000 1.851 134 A HA -0.304 4.016 4.320 -0.000 0.000 0.216 134 A C 2.102 179.735 177.584 0.082 0.000 1.195 134 A CA 1.882 53.957 52.037 0.063 0.000 0.622 134 A CB -0.869 18.160 19.000 0.048 0.000 0.831 134 A HN 0.492 nan 8.150 nan 0.000 0.444 135 E N -0.095 120.135 120.200 0.050 0.000 2.108 135 E HA -0.258 4.092 4.350 -0.000 0.000 0.203 135 E C 1.918 178.533 176.600 0.025 0.000 1.022 135 E CA 1.926 58.341 56.400 0.026 0.000 0.823 135 E CB -0.346 29.337 29.700 -0.028 0.000 0.744 135 E HN 0.689 nan 8.360 nan 0.000 0.456 136 I N 1.086 121.677 120.570 0.035 0.000 2.076 136 I HA -0.326 3.843 4.170 -0.000 0.000 0.237 136 I C 2.900 179.062 176.117 0.075 0.000 1.059 136 I CA 1.487 62.822 61.300 0.058 0.000 1.317 136 I CB -0.832 37.230 38.000 0.103 0.000 1.037 136 I HN 0.216 nan 8.210 nan 0.000 0.398 137 S N 0.487 116.242 115.700 0.092 0.000 2.368 137 S HA -0.375 4.095 4.470 -0.000 0.000 0.226 137 S C 2.096 176.776 174.600 0.132 0.000 1.044 137 S CA 2.129 60.387 58.200 0.098 0.000 1.062 137 S CB -0.931 62.321 63.200 0.087 0.000 0.931 137 S HN 0.565 nan 8.310 nan 0.000 0.440 138 H N 1.581 120.661 119.070 0.017 0.000 2.333 138 H HA 0.105 4.661 4.556 -0.000 0.000 0.302 138 H C 2.070 177.403 175.328 0.008 0.000 1.075 138 H CA 2.223 58.277 56.048 0.010 0.000 1.348 138 H CB -0.867 28.898 29.762 0.004 0.000 1.393 138 H HN 0.484 nan 8.280 nan 0.000 0.509 139 T N 0.085 114.562 114.554 -0.128 0.000 3.010 139 T HA 0.022 4.372 4.350 -0.000 0.000 0.252 139 T C 0.331 174.986 174.700 -0.075 0.000 1.047 139 T CA 0.663 62.642 62.100 -0.202 0.000 1.140 139 T CB 0.180 68.940 68.868 -0.181 0.000 0.885 139 T HN 0.466 nan 8.240 nan 0.000 0.464 140 Q N 0.066 119.858 119.800 -0.012 0.000 2.504 140 Q HA -0.125 4.215 4.340 -0.000 0.000 0.274 140 Q C -0.801 175.213 176.000 0.023 0.000 1.103 140 Q CA 0.587 56.405 55.803 0.025 0.000 0.962 140 Q CB -1.427 27.325 28.738 0.023 0.000 1.322 140 Q HN 0.436 nan 8.270 nan 0.000 0.500 141 K N -0.343 120.057 120.400 -0.001 0.000 2.553 141 K HA 0.746 5.066 4.320 -0.000 0.000 0.250 141 K C -1.108 175.458 176.600 -0.057 0.000 0.953 141 K CA -0.126 56.151 56.287 -0.017 0.000 0.800 141 K CB 1.931 34.400 32.500 -0.053 0.000 1.243 141 K HN 0.154 nan 8.250 nan 0.000 0.435 142 A N 1.810 124.584 122.820 -0.077 0.000 2.290 142 A HA 0.594 4.914 4.320 -0.000 0.000 0.310 142 A C -0.531 176.876 177.584 -0.295 0.000 1.202 142 A CA -0.358 51.540 52.037 -0.232 0.000 0.837 142 A CB 0.730 19.491 19.000 -0.398 0.000 1.139 142 A HN 0.535 nan 8.150 nan 0.000 0.509 143 T N 3.823 118.186 114.554 -0.318 0.000 2.833 143 T HA 0.472 4.822 4.350 -0.000 0.000 0.297 143 T C -0.229 174.261 174.700 -0.350 0.000 1.015 143 T CA -0.124 61.790 62.100 -0.310 0.000 0.963 143 T CB 0.249 68.988 68.868 -0.216 0.000 0.955 143 T HN 0.476 nan 8.240 nan 0.000 0.449 144 L N 3.138 124.098 121.223 -0.439 0.000 2.350 144 L HA 0.693 5.033 4.340 -0.000 0.000 0.275 144 L C -0.217 176.553 176.870 -0.167 0.000 1.099 144 L CA -0.954 53.675 54.840 -0.352 0.000 0.808 144 L CB 1.135 42.917 42.059 -0.461 0.000 1.149 144 L HN 0.283 nan 8.230 nan 0.000 0.442 145 V N 1.454 121.434 119.914 0.110 0.000 2.680 145 V HA 0.373 4.493 4.120 -0.000 0.000 0.309 145 V C -0.593 175.793 176.094 0.487 0.000 1.052 145 V CA -0.609 61.836 62.300 0.240 0.000 0.908 145 V CB 2.185 34.033 31.823 0.042 0.000 1.001 145 V HN 0.891 nan 8.190 nan 0.000 0.431 146 c N 6.013 124.895 118.600 0.470 0.000 2.455 146 c HA 0.781 5.351 4.570 -0.000 0.000 0.320 146 c C -0.735 173.447 174.090 0.152 0.000 1.226 146 c CA -0.495 55.980 56.329 0.243 0.000 1.569 146 c CB 0.364 42.788 42.510 -0.144 0.000 2.200 146 c HN 0.863 nan 8.230 nan 0.000 0.491 147 L N 5.323 126.630 121.223 0.141 0.000 2.372 147 L HA 0.575 4.915 4.340 -0.000 0.000 0.274 147 L C 0.193 177.087 176.870 0.040 0.000 0.988 147 L CA -0.283 54.618 54.840 0.101 0.000 0.833 147 L CB 1.480 43.627 42.059 0.147 0.000 1.236 147 L HN 0.820 nan 8.230 nan 0.000 0.410 148 A N 2.703 125.516 122.820 -0.011 0.000 2.276 148 A HA 0.774 5.094 4.320 -0.000 0.000 0.300 148 A C -0.108 177.553 177.584 0.129 0.000 1.235 148 A CA -0.141 51.817 52.037 -0.131 0.000 0.867 148 A CB 0.458 19.172 19.000 -0.475 0.000 1.137 148 A HN 0.634 nan 8.150 nan 0.000 0.527 149 T N 0.591 115.241 114.554 0.159 0.000 2.916 149 T HA 0.623 4.973 4.350 -0.000 0.000 0.292 149 T C 0.670 175.557 174.700 0.311 0.000 1.055 149 T CA 0.297 62.558 62.100 0.268 0.000 1.009 149 T CB 1.641 70.591 68.868 0.138 0.000 1.118 149 T HN 2.004 nan 8.240 nan 0.000 0.497 150 G N 2.075 111.002 108.800 0.211 0.000 2.386 150 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.295 150 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.295 150 G C -0.274 174.745 174.900 0.200 0.000 0.979 150 G CA 0.521 45.674 45.100 0.089 0.000 1.193 150 G HN 0.929 nan 8.290 nan 0.000 0.508 151 F N -0.790 119.174 119.950 0.025 0.000 2.547 151 F HA 0.808 5.335 4.527 -0.000 0.000 0.316 151 F C -0.877 175.055 175.800 0.221 0.000 1.121 151 F CA -3.314 54.698 58.000 0.020 0.000 0.911 151 F CB 1.243 40.145 39.000 -0.164 0.000 1.179 151 F HN 0.170 nan 8.300 nan 0.000 0.443 152 Y N 5.105 125.508 120.300 0.171 0.000 2.492 152 Y HA 0.725 5.275 4.550 -0.000 0.000 0.346 152 Y C -2.937 173.202 175.900 0.398 0.000 0.997 152 Y CA -2.542 55.687 58.100 0.216 0.000 1.025 152 Y CB 2.906 41.470 38.460 0.173 0.000 1.263 152 Y HN 0.549 nan 8.280 nan 0.000 0.454 153 P HA 0.104 nan 4.420 nan 0.000 0.297 153 P C -0.756 176.486 177.300 -0.097 0.000 1.307 153 P CA -0.263 62.639 63.100 -0.329 0.000 0.773 153 P CB 1.099 32.559 31.700 -0.400 0.000 1.265 154 D N -0.422 119.783 120.400 -0.326 0.000 2.848 154 D HA -0.013 4.627 4.640 -0.000 0.000 0.232 154 D C -0.562 175.871 176.300 0.222 0.000 1.107 154 D CA 0.315 54.160 54.000 -0.259 0.000 1.020 154 D CB -1.642 38.794 40.800 -0.607 0.000 1.148 154 D HN 0.297 nan 8.370 nan 0.000 0.453 155 H N 0.163 119.340 119.070 0.179 0.000 2.541 155 H HA 0.377 4.933 4.556 -0.000 0.000 0.246 155 H C -0.388 174.936 175.328 -0.006 0.000 1.341 155 H CA -0.976 55.048 56.048 -0.040 0.000 1.469 155 H CB 0.768 30.518 29.762 -0.021 0.000 1.472 155 H HN 0.067 nan 8.280 nan 0.000 0.503 156 V N -0.457 119.513 119.914 0.094 0.000 3.159 156 V HA 0.593 4.713 4.120 -0.000 0.000 0.308 156 V C -0.906 175.216 176.094 0.047 0.000 1.190 156 V CA -0.979 61.383 62.300 0.103 0.000 1.037 156 V CB 3.060 34.915 31.823 0.054 0.000 1.060 156 V HN 0.531 nan 8.190 nan 0.000 0.437 157 E N 2.292 122.527 120.200 0.059 0.000 2.432 157 E HA 0.439 4.789 4.350 -0.000 0.000 0.272 157 E C -1.199 175.420 176.600 0.032 0.000 0.937 157 E CA -0.395 56.053 56.400 0.080 0.000 0.812 157 E CB 2.466 32.265 29.700 0.166 0.000 1.377 157 E HN 0.819 nan 8.360 nan 0.000 0.399 158 L N 2.492 123.712 121.223 -0.004 0.000 2.399 158 L HA 0.591 4.931 4.340 -0.000 0.000 0.266 158 L C -0.567 176.282 176.870 -0.035 0.000 1.114 158 L CA 0.008 54.809 54.840 -0.065 0.000 0.804 158 L CB 0.908 42.901 42.059 -0.109 0.000 1.146 158 L HN 0.638 nan 8.230 nan 0.000 0.451 159 S N 1.429 117.080 115.700 -0.081 0.000 2.535 159 S HA 0.476 4.946 4.470 -0.000 0.000 0.272 159 S C -1.775 172.768 174.600 -0.094 0.000 1.149 159 S CA -0.893 57.278 58.200 -0.049 0.000 0.888 159 S CB 0.609 63.852 63.200 0.071 0.000 1.110 159 S HN 0.578 nan 8.310 nan 0.000 0.463 160 W N 1.038 122.238 121.300 -0.166 0.000 2.478 160 W HA 0.705 5.365 4.660 -0.000 0.000 0.318 160 W C -1.271 175.096 176.519 -0.252 0.000 1.062 160 W CA -0.158 57.150 57.345 -0.062 0.000 1.210 160 W CB 1.103 30.523 29.460 -0.066 0.000 1.325 160 W HN 0.684 nan 8.180 nan 0.000 0.496 161 W N 3.061 124.471 121.300 0.184 0.000 2.471 161 W HA 0.603 5.263 4.660 -0.000 0.000 0.318 161 W C -1.129 175.450 176.519 0.101 0.000 1.034 161 W CA -1.052 56.358 57.345 0.110 0.000 1.224 161 W CB 1.096 30.587 29.460 0.052 0.000 1.335 161 W HN -0.150 nan 8.180 nan 0.000 0.452 162 V N 4.650 124.703 119.914 0.232 0.000 2.384 162 V HA 0.229 4.349 4.120 -0.000 0.000 0.287 162 V C 0.238 176.396 176.094 0.106 0.000 1.020 162 V CA -1.171 61.201 62.300 0.120 0.000 0.850 162 V CB 1.161 33.075 31.823 0.151 0.000 0.987 162 V HN 0.723 nan 8.190 nan 0.000 0.436 163 N N 4.107 122.827 118.700 0.032 0.000 2.710 163 N HA -0.235 4.504 4.740 -0.000 0.000 0.249 163 N C 1.151 176.749 175.510 0.146 0.000 1.059 163 N CA 1.384 54.482 53.050 0.079 0.000 0.720 163 N CB -0.901 37.623 38.487 0.062 0.000 0.983 163 N HN 1.534 nan 8.380 nan 0.000 0.544 164 G N -1.238 107.694 108.800 0.220 0.000 2.157 164 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.239 164 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.239 164 G C -0.135 174.996 174.900 0.384 0.000 0.982 164 G CA 0.574 45.834 45.100 0.266 0.000 0.650 164 G HN 0.465 nan 8.290 nan 0.000 0.527 165 K N 0.648 121.243 120.400 0.324 0.000 2.463 165 K HA 0.341 4.661 4.320 -0.000 0.000 0.255 165 K C -0.217 176.349 176.600 -0.056 0.000 0.942 165 K CA -0.724 55.681 56.287 0.196 0.000 0.814 165 K CB 2.065 34.629 32.500 0.106 0.000 1.122 165 K HN 0.316 nan 8.250 nan 0.000 0.425 166 E N 3.364 123.210 120.200 -0.590 0.000 2.415 166 E HA 0.047 4.396 4.350 -0.000 0.000 0.260 166 E C -0.269 176.066 176.600 -0.443 0.000 1.016 166 E CA -0.377 55.339 56.400 -1.139 0.000 0.924 166 E CB 0.587 29.283 29.700 -1.675 0.000 0.961 166 E HN 0.362 nan 8.360 nan 0.000 0.459 167 V N 2.510 122.221 119.914 -0.339 0.000 2.975 167 V HA 0.422 4.542 4.120 -0.000 0.000 0.318 167 V C -0.311 175.607 176.094 -0.293 0.000 1.077 167 V CA -0.295 61.920 62.300 -0.142 0.000 1.000 167 V CB 1.662 33.442 31.823 -0.072 0.000 1.066 167 V HN 0.853 nan 8.190 nan 0.000 0.452 168 H N -0.261 118.753 119.070 -0.093 0.000 3.207 168 H HA 0.363 4.919 4.556 -0.000 0.000 0.237 168 H C 1.320 176.600 175.328 -0.080 0.000 0.959 168 H CA 0.747 56.752 56.048 -0.072 0.000 1.091 168 H CB 0.258 29.982 29.762 -0.064 0.000 1.447 168 H HN 0.753 nan 8.280 nan 0.000 0.477 169 S N 0.259 115.979 115.700 0.032 0.000 2.562 169 S HA 0.337 4.807 4.470 -0.000 0.000 0.281 169 S C 1.342 175.888 174.600 -0.090 0.000 1.333 169 S CA 0.705 58.886 58.200 -0.032 0.000 1.052 169 S CB -0.044 63.128 63.200 -0.048 0.000 0.884 169 S HN 0.865 nan 8.310 nan 0.000 0.506 170 G N 2.267 111.008 108.800 -0.099 0.000 2.249 170 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.273 170 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.273 170 G C -0.149 174.633 174.900 -0.196 0.000 1.036 170 G CA 0.363 45.378 45.100 -0.142 0.000 0.824 170 G HN 1.063 nan 8.290 nan 0.000 0.504 171 V N -0.267 119.552 119.914 -0.157 0.000 2.789 171 V HA 0.895 5.015 4.120 -0.000 0.000 0.311 171 V C 0.062 176.104 176.094 -0.087 0.000 1.073 171 V CA -0.219 61.969 62.300 -0.187 0.000 0.921 171 V CB 2.311 34.029 31.823 -0.175 0.000 1.009 171 V HN 1.274 nan 8.190 nan 0.000 0.426 172 S N 1.334 116.996 115.700 -0.064 0.000 2.603 172 S HA 0.704 5.174 4.470 -0.000 0.000 0.274 172 S C -0.769 173.855 174.600 0.041 0.000 1.168 172 S CA -0.637 57.557 58.200 -0.010 0.000 0.963 172 S CB 1.846 65.026 63.200 -0.032 0.000 1.078 172 S HN 0.627 nan 8.310 nan 0.000 0.477 173 T N 2.074 116.665 114.554 0.063 0.000 2.940 173 T HA 0.475 4.825 4.350 -0.000 0.000 0.288 173 T C -0.970 173.764 174.700 0.057 0.000 1.033 173 T CA -0.795 61.356 62.100 0.086 0.000 1.033 173 T CB 0.864 69.791 68.868 0.098 0.000 1.079 173 T HN 0.667 nan 8.240 nan 0.000 0.496 174 D N 3.053 123.489 120.400 0.061 0.000 2.382 174 D HA 0.127 4.767 4.640 -0.000 0.000 0.259 174 D C -1.494 174.833 176.300 0.045 0.000 1.224 174 D CA -1.295 52.734 54.000 0.047 0.000 0.894 174 D CB 1.331 42.164 40.800 0.055 0.000 1.127 174 D HN 0.211 nan 8.370 nan 0.000 0.487 175 P HA -0.137 nan 4.420 nan 0.000 0.218 175 P C 0.246 177.561 177.300 0.026 0.000 1.148 175 P CA 1.227 64.343 63.100 0.026 0.000 0.822 175 P CB 0.407 32.115 31.700 0.014 0.000 0.784 176 Q N -0.695 119.120 119.800 0.026 0.000 2.321 176 Q HA 0.337 4.677 4.340 -0.000 0.000 0.270 176 Q C -2.471 173.548 176.000 0.032 0.000 1.032 176 Q CA -2.712 53.102 55.803 0.017 0.000 0.784 176 Q CB 1.496 30.239 28.738 0.009 0.000 1.264 176 Q HN -0.068 nan 8.270 nan 0.000 0.448 177 P HA 0.139 nan 4.420 nan 0.000 0.282 177 P C -1.029 176.322 177.300 0.086 0.000 1.286 177 P CA -0.414 62.730 63.100 0.074 0.000 0.777 177 P CB 0.832 32.551 31.700 0.032 0.000 1.184 178 L N -1.463 119.849 121.223 0.148 0.000 2.388 178 L HA 0.469 4.809 4.340 -0.000 0.000 0.264 178 L C -0.499 176.476 176.870 0.176 0.000 0.998 178 L CA -0.975 53.950 54.840 0.141 0.000 0.817 178 L CB 2.137 44.249 42.059 0.090 0.000 1.338 178 L HN 0.201 nan 8.230 nan 0.000 0.414 179 K N 2.830 123.293 120.400 0.105 0.000 2.227 179 K HA 0.223 4.543 4.320 -0.000 0.000 0.280 179 K C 0.141 176.704 176.600 -0.062 0.000 1.041 179 K CA -0.368 55.894 56.287 -0.042 0.000 0.905 179 K CB 1.630 34.091 32.500 -0.066 0.000 1.068 179 K HN 0.637 nan 8.250 nan 0.000 0.470 180 E N 1.760 121.894 120.200 -0.110 0.000 2.208 180 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 180 E C -0.078 176.474 176.600 -0.079 0.000 0.988 180 E CA 0.988 57.342 56.400 -0.078 0.000 0.828 180 E CB 0.310 29.958 29.700 -0.087 0.000 0.763 180 E HN 0.457 nan 8.360 nan 0.000 0.478 181 Q N -0.432 119.304 119.800 -0.106 0.000 3.048 181 Q HA 0.146 4.486 4.340 -0.000 0.000 0.337 181 Q C -2.268 173.684 176.000 -0.080 0.000 0.845 181 Q CA -1.378 54.374 55.803 -0.086 0.000 0.942 181 Q CB 1.429 30.110 28.738 -0.095 0.000 1.454 181 Q HN 0.008 nan 8.270 nan 0.000 0.392 182 P HA -0.288 nan 4.420 nan 0.000 0.218 182 P C 1.166 178.446 177.300 -0.033 0.000 1.147 182 P CA 1.674 64.749 63.100 -0.041 0.000 0.827 182 P CB 0.243 31.931 31.700 -0.020 0.000 0.778 183 A N -1.564 121.236 122.820 -0.035 0.000 2.131 183 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 183 A C 1.016 178.583 177.584 -0.029 0.000 1.158 183 A CA 1.106 53.127 52.037 -0.028 0.000 0.665 183 A CB -1.025 17.958 19.000 -0.029 0.000 0.795 183 A HN 0.186 nan 8.150 nan 0.000 0.460 184 L N 0.180 121.378 121.223 -0.042 0.000 2.305 184 L HA 0.224 4.564 4.340 -0.000 0.000 0.284 184 L C 0.900 177.753 176.870 -0.029 0.000 1.013 184 L CA -0.438 54.378 54.840 -0.040 0.000 0.819 184 L CB 1.500 43.523 42.059 -0.061 0.000 1.227 184 L HN 0.523 nan 8.230 nan 0.000 0.417 185 N N 0.412 119.112 118.700 -0.000 0.000 2.520 185 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 185 N C 0.054 175.608 175.510 0.074 0.000 1.068 185 N CA 0.537 53.605 53.050 0.030 0.000 0.911 185 N CB 0.072 38.583 38.487 0.039 0.000 0.961 185 N HN 0.668 nan 8.380 nan 0.000 0.446 186 D N -0.109 120.327 120.400 0.061 0.000 2.538 186 D HA 0.039 4.679 4.640 -0.000 0.000 0.231 186 D C -0.286 176.061 176.300 0.078 0.000 1.229 186 D CA -0.490 53.604 54.000 0.157 0.000 0.828 186 D CB -0.003 40.789 40.800 -0.013 0.000 1.035 186 D HN 0.034 nan 8.370 nan 0.000 0.495 187 S N 0.554 116.216 115.700 -0.064 0.000 2.549 187 S HA 0.143 4.613 4.470 -0.000 0.000 0.283 187 S C 0.520 174.908 174.600 -0.354 0.000 1.320 187 S CA -0.591 57.492 58.200 -0.195 0.000 1.058 187 S CB 0.506 63.575 63.200 -0.218 0.000 0.882 187 S HN 0.142 nan 8.310 nan 0.000 0.498 188 R N 2.362 122.701 120.500 -0.269 0.000 2.679 188 R HA 0.181 4.521 4.340 -0.000 0.000 0.268 188 R C -0.603 175.371 176.300 -0.544 0.000 1.044 188 R CA 0.193 56.113 56.100 -0.300 0.000 1.105 188 R CB 0.240 30.401 30.300 -0.233 0.000 0.989 188 R HN 0.591 nan 8.270 nan 0.000 0.447 189 Y N -0.132 119.859 120.300 -0.515 0.000 2.496 189 Y HA 0.597 5.146 4.550 -0.000 0.000 0.325 189 Y C 0.382 175.916 175.900 -0.610 0.000 1.271 189 Y CA -0.643 57.052 58.100 -0.676 0.000 1.368 189 Y CB 1.324 39.212 38.460 -0.952 0.000 1.415 189 Y HN 0.625 nan 8.280 nan 0.000 0.527 190 A N 1.105 123.955 122.820 0.049 0.000 2.547 190 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 190 A C -2.347 175.488 177.584 0.419 0.000 1.056 190 A CA -0.522 51.768 52.037 0.421 0.000 0.688 190 A CB 1.449 20.565 19.000 0.194 0.000 1.282 190 A HN 0.599 nan 8.150 nan 0.000 0.400 191 L N 1.717 123.184 121.223 0.406 0.000 2.445 191 L HA 0.863 5.202 4.340 -0.000 0.000 0.262 191 L C 0.043 176.982 176.870 0.115 0.000 0.974 191 L CA 0.236 55.211 54.840 0.224 0.000 0.822 191 L CB 2.246 44.439 42.059 0.222 0.000 1.339 191 L HN 1.192 nan 8.230 nan 0.000 0.409 192 S N 2.272 118.028 115.700 0.092 0.000 2.766 192 S HA 0.961 5.431 4.470 -0.000 0.000 0.307 192 S C -0.508 174.158 174.600 0.111 0.000 1.121 192 S CA -0.283 57.965 58.200 0.080 0.000 0.980 192 S CB 1.676 64.905 63.200 0.049 0.000 1.159 192 S HN 1.057 nan 8.310 nan 0.000 0.546 193 S N -0.528 115.274 115.700 0.171 0.000 2.579 193 S HA 0.563 5.033 4.470 -0.000 0.000 0.290 193 S C -1.899 172.886 174.600 0.309 0.000 1.123 193 S CA -0.774 57.590 58.200 0.273 0.000 0.894 193 S CB 1.009 64.460 63.200 0.419 0.000 1.095 193 S HN 0.830 nan 8.310 nan 0.000 0.450 194 R N 1.649 122.209 120.500 0.100 0.000 2.670 194 R HA 0.786 5.126 4.340 -0.000 0.000 0.289 194 R C -1.462 174.582 176.300 -0.426 0.000 0.965 194 R CA -0.711 55.313 56.100 -0.127 0.000 0.899 194 R CB 1.742 31.975 30.300 -0.112 0.000 1.173 194 R HN 0.436 nan 8.270 nan 0.000 0.456 195 L N 1.653 122.459 121.223 -0.694 0.000 2.381 195 L HA 0.582 4.922 4.340 -0.000 0.000 0.274 195 L C -1.115 175.453 176.870 -0.503 0.000 0.988 195 L CA -0.447 53.911 54.840 -0.804 0.000 0.824 195 L CB 1.663 42.873 42.059 -1.415 0.000 1.263 195 L HN 0.603 nan 8.230 nan 0.000 0.410 196 R N 3.880 124.170 120.500 -0.349 0.000 2.670 196 R HA 0.916 5.256 4.340 -0.000 0.000 0.289 196 R C -1.376 174.813 176.300 -0.185 0.000 0.965 196 R CA -0.519 55.431 56.100 -0.249 0.000 0.899 196 R CB 1.807 31.993 30.300 -0.191 0.000 1.173 196 R HN 0.641 nan 8.270 nan 0.000 0.456 197 V N -0.531 119.308 119.914 -0.126 0.000 3.181 197 V HA 0.601 4.721 4.120 -0.000 0.000 0.307 197 V C -0.613 175.497 176.094 0.026 0.000 1.310 197 V CA -1.042 61.229 62.300 -0.049 0.000 1.067 197 V CB 1.679 33.541 31.823 0.065 0.000 1.081 197 V HN 0.863 nan 8.190 nan 0.000 0.453 198 S N 0.711 116.459 115.700 0.081 0.000 2.528 198 S HA 0.616 5.086 4.470 -0.000 0.000 0.277 198 S C 1.305 176.051 174.600 0.243 0.000 1.297 198 S CA 0.088 58.364 58.200 0.126 0.000 1.052 198 S CB 1.041 64.311 63.200 0.117 0.000 0.917 198 S HN 2.015 nan 8.310 nan 0.000 0.492 199 A N 3.786 126.721 122.820 0.191 0.000 1.881 199 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 199 A C 2.572 180.324 177.584 0.279 0.000 1.215 199 A CA 2.807 54.997 52.037 0.254 0.000 0.648 199 A CB -2.327 16.778 19.000 0.175 0.000 0.832 199 A HN 1.356 nan 8.150 nan 0.000 0.455 200 T N -2.939 111.738 114.554 0.204 0.000 2.649 200 T HA -0.309 4.041 4.350 -0.000 0.000 0.268 200 T C 1.694 176.517 174.700 0.204 0.000 1.036 200 T CA 2.012 64.211 62.100 0.166 0.000 1.157 200 T CB -0.735 68.220 68.868 0.145 0.000 0.861 200 T HN 0.412 nan 8.240 nan 0.000 0.445 201 F N 0.850 120.892 119.950 0.154 0.000 2.102 201 F HA 0.031 4.558 4.527 -0.000 0.000 0.298 201 F C 2.451 178.438 175.800 0.311 0.000 1.105 201 F CA 1.382 59.501 58.000 0.198 0.000 1.239 201 F CB -0.509 38.613 39.000 0.204 0.000 0.991 201 F HN 0.377 nan 8.300 nan 0.000 0.474 202 W N 1.311 122.780 121.300 0.281 0.000 2.363 202 W HA -0.221 4.439 4.660 -0.000 0.000 0.296 202 W C 1.741 178.337 176.519 0.129 0.000 1.212 202 W CA 1.494 58.959 57.345 0.200 0.000 1.260 202 W CB -0.409 29.100 29.460 0.081 0.000 1.131 202 W HN 0.169 nan 8.180 nan 0.000 0.530 203 Q N -0.020 119.674 119.800 -0.177 0.000 2.364 203 Q HA -0.128 4.212 4.340 -0.000 0.000 0.207 203 Q C 0.552 176.392 176.000 -0.267 0.000 0.970 203 Q CA 0.650 56.262 55.803 -0.318 0.000 0.888 203 Q CB -0.312 28.373 28.738 -0.087 0.000 0.951 203 Q HN 0.047 nan 8.270 nan 0.000 0.469 204 D N 1.368 121.642 120.400 -0.210 0.000 2.339 204 D HA 0.015 4.655 4.640 -0.000 0.000 0.256 204 D C -1.692 174.504 176.300 -0.174 0.000 1.214 204 D CA -1.946 51.946 54.000 -0.181 0.000 0.877 204 D CB 1.284 41.963 40.800 -0.201 0.000 1.111 204 D HN 0.017 nan 8.370 nan 0.000 0.478 205 P HA -0.033 nan 4.420 nan 0.000 0.239 205 P C 0.826 178.157 177.300 0.051 0.000 1.184 205 P CA 0.393 63.462 63.100 -0.051 0.000 0.760 205 P CB 0.393 32.033 31.700 -0.100 0.000 0.884 206 R N -0.519 119.991 120.500 0.017 0.000 2.254 206 R HA 0.119 4.459 4.340 -0.000 0.000 0.195 206 R C 0.711 177.113 176.300 0.171 0.000 0.957 206 R CA 0.046 56.197 56.100 0.084 0.000 1.024 206 R CB -0.231 30.071 30.300 0.002 0.000 0.952 206 R HN 0.335 nan 8.270 nan 0.000 0.484 207 N N 1.371 120.055 118.700 -0.027 0.000 2.442 207 N HA -0.020 4.720 4.740 -0.000 0.000 0.265 207 N C -0.718 174.557 175.510 -0.393 0.000 1.138 207 N CA -0.085 52.779 53.050 -0.311 0.000 0.956 207 N CB 0.537 38.613 38.487 -0.685 0.000 1.067 207 N HN 0.091 nan 8.380 nan 0.000 0.474 208 H N 2.355 121.016 119.070 -0.682 0.000 2.479 208 H HA 0.436 4.992 4.556 -0.000 0.000 0.335 208 H C -1.378 173.387 175.328 -0.939 0.000 1.142 208 H CA -0.433 54.977 56.048 -1.064 0.000 1.234 208 H CB 0.507 29.653 29.762 -1.027 0.000 1.503 208 H HN 0.318 nan 8.280 nan 0.000 0.510 209 F N 3.156 122.532 119.950 -0.956 0.000 2.547 209 F HA 0.468 4.995 4.527 -0.000 0.000 0.316 209 F C -0.098 175.363 175.800 -0.566 0.000 1.121 209 F CA -0.779 56.966 58.000 -0.425 0.000 0.911 209 F CB 1.690 40.662 39.000 -0.045 0.000 1.179 209 F HN 0.392 nan 8.300 nan 0.000 0.443 210 R N 2.232 122.725 120.500 -0.012 0.000 2.510 210 R HA 0.508 4.848 4.340 -0.000 0.000 0.294 210 R C -1.740 174.613 176.300 0.088 0.000 1.056 210 R CA -0.457 55.639 56.100 -0.007 0.000 0.918 210 R CB 1.479 31.773 30.300 -0.010 0.000 1.187 210 R HN 0.889 nan 8.270 nan 0.000 0.437 211 c N 5.232 123.728 118.600 -0.173 0.000 2.256 211 c HA 0.325 4.895 4.570 -0.000 0.000 0.333 211 c C 0.171 174.056 174.090 -0.342 0.000 1.183 211 c CA -0.250 55.706 56.329 -0.621 0.000 1.692 211 c CB 0.249 42.023 42.510 -1.228 0.000 2.274 211 c HN 0.878 nan 8.230 nan 0.000 0.509 212 Q N 4.054 123.765 119.800 -0.148 0.000 2.230 212 Q HA 0.679 5.019 4.340 -0.000 0.000 0.248 212 Q C -1.326 174.603 176.000 -0.118 0.000 0.915 212 Q CA -0.392 55.365 55.803 -0.077 0.000 0.900 212 Q CB 1.423 30.209 28.738 0.079 0.000 1.229 212 Q HN 0.703 nan 8.270 nan 0.000 0.439 213 V N 3.682 123.522 119.914 -0.123 0.000 2.524 213 V HA 0.156 4.276 4.120 -0.000 0.000 0.297 213 V C -1.048 174.990 176.094 -0.094 0.000 1.035 213 V CA -0.775 61.448 62.300 -0.128 0.000 0.867 213 V CB 1.656 33.358 31.823 -0.201 0.000 1.004 213 V HN 0.775 nan 8.190 nan 0.000 0.426 214 Q N 4.214 123.975 119.800 -0.065 0.000 2.322 214 Q HA 0.470 4.810 4.340 -0.000 0.000 0.256 214 Q C -1.334 174.589 176.000 -0.129 0.000 0.960 214 Q CA -0.061 55.666 55.803 -0.127 0.000 0.934 214 Q CB 1.031 29.708 28.738 -0.102 0.000 1.200 214 Q HN 0.567 nan 8.270 nan 0.000 0.435 215 F N 4.732 124.479 119.950 -0.339 0.000 2.436 215 F HA 0.424 4.951 4.527 -0.000 0.000 0.340 215 F C -1.574 174.008 175.800 -0.362 0.000 1.113 215 F CA -1.124 56.732 58.000 -0.241 0.000 1.022 215 F CB 0.817 39.739 39.000 -0.130 0.000 1.128 215 F HN 0.536 nan 8.300 nan 0.000 0.466 216 Y N 5.914 125.772 120.300 -0.737 0.000 2.804 216 Y HA 0.448 4.998 4.550 -0.000 0.000 0.330 216 Y C 0.811 176.197 175.900 -0.857 0.000 1.092 216 Y CA -0.195 57.536 58.100 -0.614 0.000 1.315 216 Y CB 0.708 38.983 38.460 -0.309 0.000 1.188 216 Y HN 0.771 nan 8.280 nan 0.000 0.512 217 G N 1.542 109.822 108.800 -0.866 0.000 3.137 217 G HA2 0.365 4.325 3.960 -0.000 0.000 0.163 217 G HA3 0.365 4.325 3.960 -0.000 0.000 0.163 217 G C -0.300 174.510 174.900 -0.151 0.000 1.602 217 G CA -0.477 44.305 45.100 -0.531 0.000 1.067 217 G HN 0.233 nan 8.290 nan 0.000 0.568 218 L N 0.081 121.244 121.223 -0.100 0.000 2.490 218 L HA 0.453 4.793 4.340 -0.000 0.000 0.245 218 L C 1.064 177.912 176.870 -0.036 0.000 1.185 218 L CA -0.323 54.494 54.840 -0.039 0.000 0.813 218 L CB 1.208 43.237 42.059 -0.049 0.000 1.233 218 L HN 0.544 nan 8.230 nan 0.000 0.489 219 S N -1.867 113.831 115.700 -0.004 0.000 2.565 219 S HA 0.288 4.758 4.470 -0.000 0.000 0.290 219 S C 0.676 175.274 174.600 -0.003 0.000 1.150 219 S CA -0.646 57.555 58.200 0.001 0.000 1.058 219 S CB 1.142 64.354 63.200 0.021 0.000 1.032 219 S HN 0.648 nan 8.310 nan 0.000 0.510 220 E N 1.424 121.621 120.200 -0.006 0.000 2.333 220 E HA -0.289 4.061 4.350 -0.000 0.000 0.200 220 E C 1.318 177.928 176.600 0.016 0.000 1.010 220 E CA 1.850 58.248 56.400 -0.003 0.000 0.841 220 E CB -0.304 29.394 29.700 -0.003 0.000 0.757 220 E HN 0.875 nan 8.360 nan 0.000 0.508 221 N N 0.108 118.821 118.700 0.022 0.000 2.333 221 N HA -0.086 4.654 4.740 -0.000 0.000 0.178 221 N C 0.140 175.678 175.510 0.046 0.000 1.018 221 N CA 0.434 53.502 53.050 0.031 0.000 0.882 221 N CB -0.078 38.424 38.487 0.026 0.000 0.984 221 N HN -0.044 nan 8.380 nan 0.000 0.434 222 D N 1.588 122.018 120.400 0.051 0.000 2.478 222 D HA -0.083 4.557 4.640 -0.000 0.000 0.234 222 D C 0.136 176.502 176.300 0.110 0.000 1.154 222 D CA 0.477 54.522 54.000 0.075 0.000 0.874 222 D CB 0.493 41.339 40.800 0.076 0.000 1.198 222 D HN 0.595 nan 8.370 nan 0.000 0.455 223 E N 1.590 121.862 120.200 0.120 0.000 2.223 223 E HA 0.192 4.542 4.350 -0.000 0.000 0.282 223 E C -0.617 176.125 176.600 0.237 0.000 1.046 223 E CA -0.676 55.806 56.400 0.136 0.000 0.857 223 E CB 1.115 30.861 29.700 0.078 0.000 1.055 223 E HN 0.436 nan 8.360 nan 0.000 0.409 224 W N 4.195 125.492 121.300 -0.005 0.000 2.736 224 W HA 0.237 4.897 4.660 -0.000 0.000 0.335 224 W C -0.459 176.052 176.519 -0.012 0.000 1.059 224 W CA -0.471 56.867 57.345 -0.013 0.000 1.226 224 W CB 2.295 31.747 29.460 -0.014 0.000 1.416 224 W HN 0.813 nan 8.180 nan 0.000 0.505 225 T N -0.626 113.492 114.554 -0.726 0.000 3.028 225 T HA 0.068 4.418 4.350 -0.000 0.000 0.262 225 T C 0.221 174.548 174.700 -0.622 0.000 0.916 225 T CA -0.142 61.655 62.100 -0.505 0.000 0.873 225 T CB 0.343 69.030 68.868 -0.303 0.000 1.232 225 T HN 0.305 nan 8.240 nan 0.000 0.529 226 Q N 2.209 121.340 119.800 -1.115 0.000 2.474 226 Q HA 0.198 4.538 4.340 -0.000 0.000 0.256 226 Q C 0.293 176.130 176.000 -0.271 0.000 1.048 226 Q CA -0.048 55.357 55.803 -0.663 0.000 0.922 226 Q CB 0.378 28.663 28.738 -0.754 0.000 1.288 226 Q HN 0.224 nan 8.270 nan 0.000 0.484 227 D N 0.958 121.294 120.400 -0.106 0.000 2.396 227 D HA -0.048 4.591 4.640 -0.000 0.000 0.255 227 D C -0.124 176.230 176.300 0.091 0.000 1.224 227 D CA 0.153 54.153 54.000 -0.000 0.000 0.894 227 D CB 0.068 40.867 40.800 -0.002 0.000 0.939 227 D HN 0.423 nan 8.370 nan 0.000 0.506 228 R N -1.821 118.801 120.500 0.202 0.000 2.836 228 R HA 0.729 5.069 4.340 -0.000 0.000 0.269 228 R C -0.709 175.836 176.300 0.409 0.000 1.010 228 R CA -1.024 55.236 56.100 0.267 0.000 0.930 228 R CB 0.743 31.193 30.300 0.249 0.000 1.218 228 R HN -0.149 nan 8.270 nan 0.000 0.473 229 A N 1.751 124.684 122.820 0.188 0.000 2.561 229 A HA 0.048 4.368 4.320 -0.000 0.000 0.234 229 A C -0.112 177.350 177.584 -0.203 0.000 1.055 229 A CA 0.097 52.167 52.037 0.055 0.000 0.756 229 A CB 0.086 19.080 19.000 -0.010 0.000 0.986 229 A HN 0.719 nan 8.150 nan 0.000 0.505 230 K N 4.022 124.135 120.400 -0.478 0.000 2.378 230 K HA 0.143 4.463 4.320 -0.000 0.000 0.288 230 K C -2.091 174.048 176.600 -0.767 0.000 1.057 230 K CA -1.416 54.123 56.287 -1.245 0.000 0.971 230 K CB 0.453 32.528 32.500 -0.708 0.000 0.975 230 K HN 0.449 nan 8.250 nan 0.000 0.475 231 P HA -0.038 nan 4.420 nan 0.000 0.244 231 P C -0.091 177.106 177.300 -0.172 0.000 1.723 231 P CA -0.143 62.744 63.100 -0.355 0.000 1.110 231 P CB -0.303 31.189 31.700 -0.347 0.000 1.972 232 V N -0.058 119.763 119.914 -0.155 0.000 3.036 232 V HA 0.408 4.528 4.120 -0.000 0.000 0.308 232 V C 0.530 176.556 176.094 -0.113 0.000 1.070 232 V CA -0.519 61.705 62.300 -0.126 0.000 1.056 232 V CB 0.277 32.030 31.823 -0.117 0.000 1.084 232 V HN 0.152 nan 8.190 nan 0.000 0.471 233 T N 4.751 119.192 114.554 -0.188 0.000 2.866 233 T HA 0.348 4.698 4.350 -0.000 0.000 0.293 233 T C 0.101 174.687 174.700 -0.189 0.000 1.005 233 T CA 0.727 62.650 62.100 -0.296 0.000 1.162 233 T CB -0.310 68.427 68.868 -0.219 0.000 0.968 233 T HN 1.071 nan 8.240 nan 0.000 0.530 234 Q N 2.463 122.164 119.800 -0.165 0.000 2.776 234 Q HA 0.696 5.036 4.340 -0.000 0.000 0.347 234 Q C -1.621 174.326 176.000 -0.089 0.000 0.749 234 Q CA -1.062 54.687 55.803 -0.091 0.000 0.866 234 Q CB 1.232 29.962 28.738 -0.013 0.000 1.270 234 Q HN 0.516 nan 8.270 nan 0.000 0.512 235 I N 0.767 121.297 120.570 -0.066 0.000 2.686 235 I HA 0.617 4.787 4.170 -0.000 0.000 0.295 235 I C -1.207 174.866 176.117 -0.073 0.000 1.114 235 I CA -1.216 60.035 61.300 -0.082 0.000 1.038 235 I CB 2.545 40.477 38.000 -0.112 0.000 1.238 235 I HN 0.395 nan 8.210 nan 0.000 0.420 236 V N 3.610 123.470 119.914 -0.089 0.000 2.709 236 V HA 0.627 4.747 4.120 -0.000 0.000 0.308 236 V C -0.415 175.608 176.094 -0.118 0.000 1.062 236 V CA -0.362 61.880 62.300 -0.096 0.000 0.901 236 V CB 2.146 33.905 31.823 -0.107 0.000 1.003 236 V HN 0.828 nan 8.190 nan 0.000 0.425 237 S N 1.621 117.257 115.700 -0.106 0.000 2.618 237 S HA 0.958 5.428 4.470 -0.000 0.000 0.277 237 S C -0.718 173.826 174.600 -0.092 0.000 1.138 237 S CA -0.381 57.748 58.200 -0.118 0.000 0.844 237 S CB 2.152 65.280 63.200 -0.119 0.000 1.127 237 S HN 1.256 nan 8.310 nan 0.000 0.474 238 A N 1.605 124.364 122.820 -0.102 0.000 2.488 238 A HA 0.768 5.088 4.320 -0.000 0.000 0.298 238 A C -0.994 176.555 177.584 -0.058 0.000 1.044 238 A CA -0.795 51.199 52.037 -0.070 0.000 0.693 238 A CB 1.238 20.186 19.000 -0.088 0.000 1.272 238 A HN 0.820 nan 8.150 nan 0.000 0.402 239 E N 0.885 121.079 120.200 -0.011 0.000 2.410 239 E HA 0.876 5.226 4.350 -0.000 0.000 0.269 239 E C -0.511 176.098 176.600 0.016 0.000 0.937 239 E CA -1.023 55.355 56.400 -0.037 0.000 0.793 239 E CB 2.252 31.936 29.700 -0.027 0.000 1.314 239 E HN 1.305 nan 8.360 nan 0.000 0.447 240 A N 0.526 123.326 122.820 -0.035 0.000 2.587 240 A HA 0.627 4.947 4.320 -0.000 0.000 0.293 240 A C -2.202 175.473 177.584 0.150 0.000 1.087 240 A CA -0.877 51.260 52.037 0.166 0.000 0.692 240 A CB 0.982 20.139 19.000 0.261 0.000 1.291 240 A HN 0.608 nan 8.150 nan 0.000 0.407 241 W N 0.382 121.944 121.300 0.438 0.000 2.632 241 W HA 0.556 5.216 4.660 -0.000 0.000 0.328 241 W C 0.752 177.346 176.519 0.124 0.000 1.044 241 W CA -0.175 57.375 57.345 0.340 0.000 1.225 241 W CB 2.050 31.613 29.460 0.172 0.000 1.396 241 W HN 1.079 nan 8.180 nan 0.000 0.499 242 G N 2.917 111.883 108.800 0.277 0.000 2.340 242 G HA2 0.415 4.375 3.960 -0.000 0.000 0.245 242 G HA3 0.415 4.375 3.960 -0.000 0.000 0.245 242 G C -0.433 174.122 174.900 -0.574 0.000 1.294 242 G CA -0.576 44.199 45.100 -0.541 0.000 0.896 242 G HN 0.531 nan 8.290 nan 0.000 0.522 243 R N 1.735 121.638 120.500 -0.995 0.000 2.574 243 R HA 0.669 5.009 4.340 -0.000 0.000 0.288 243 R C 0.613 176.674 176.300 -0.398 0.000 1.004 243 R CA -0.340 55.492 56.100 -0.448 0.000 0.895 243 R CB 1.514 31.699 30.300 -0.191 0.000 1.191 243 R HN 0.380 nan 8.270 nan 0.000 0.444 244 A N 2.583 125.275 122.820 -0.214 0.000 1.829 244 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 244 A C 0.233 177.789 177.584 -0.046 0.000 1.207 244 A CA 1.694 53.658 52.037 -0.122 0.000 0.622 244 A CB -0.773 18.182 19.000 -0.075 0.000 0.846 244 A HN 0.997 nan 8.150 nan 0.000 0.447 245 D N 0.000 120.388 120.400 -0.020 0.000 6.856 245 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 245 D CA 0.000 54.013 54.000 0.022 0.000 0.868 245 D CB 0.000 40.835 40.800 0.058 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683