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 1mmm_1_B DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTYVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYYLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.533 174.600 -0.111 0.000 1.055 1 S CA 0.000 58.074 58.200 -0.210 0.000 1.107 1 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 2 Y N 1.910 122.213 120.300 0.004 0.000 2.534 2 Y HA 0.799 5.347 4.550 -0.003 0.000 0.329 2 Y C 1.070 176.934 175.900 -0.061 0.000 1.154 2 Y CA -0.658 57.432 58.100 -0.016 0.000 1.192 2 Y CB 1.688 40.043 38.460 -0.174 0.000 1.275 2 Y HN 0.715 nan 8.280 nan 0.000 0.491 3 T N -1.059 113.584 114.554 0.149 0.000 2.903 3 T HA 0.494 4.842 4.350 -0.003 0.000 0.299 3 T C -1.275 173.446 174.700 0.035 0.000 1.093 3 T CA -0.941 61.193 62.100 0.058 0.000 1.002 3 T CB 1.446 70.359 68.868 0.075 0.000 1.127 3 T HN 0.489 nan 8.240 nan 0.000 0.488 4 L N 4.530 125.718 121.223 -0.058 0.000 2.456 4 L HA 0.389 4.728 4.340 -0.003 0.000 0.277 4 L C -1.952 174.920 176.870 0.002 0.000 1.124 4 L CA -1.317 53.430 54.840 -0.154 0.000 0.880 4 L CB -0.143 41.754 42.059 -0.271 0.000 1.192 4 L HN 0.533 nan 8.230 nan 0.000 0.463 5 P HA 0.138 nan 4.420 nan 0.000 0.275 5 P C -0.634 176.779 177.300 0.189 0.000 1.228 5 P CA -0.399 62.807 63.100 0.178 0.000 0.786 5 P CB 0.912 32.769 31.700 0.262 0.000 0.927 6 S N 1.228 116.975 115.700 0.077 0.000 2.592 6 S HA 0.242 4.710 4.470 -0.003 0.000 0.271 6 S C 0.676 175.156 174.600 -0.201 0.000 1.326 6 S CA -0.559 57.628 58.200 -0.021 0.000 1.024 6 S CB 0.088 63.258 63.200 -0.052 0.000 0.921 6 S HN 0.300 nan 8.310 nan 0.000 0.527 7 L N 2.702 123.635 121.223 -0.484 0.000 2.436 7 L HA 0.223 4.562 4.340 -0.003 0.000 0.265 7 L C -1.487 175.022 176.870 -0.602 0.000 1.168 7 L CA -1.544 52.868 54.840 -0.713 0.000 0.815 7 L CB 0.128 41.613 42.059 -0.956 0.000 1.109 7 L HN 0.490 nan 8.230 nan 0.000 0.462 8 P HA 0.004 nan 4.420 nan 0.000 0.245 8 P C -1.332 175.722 177.300 -0.410 0.000 1.212 8 P CA 0.739 63.542 63.100 -0.494 0.000 0.774 8 P CB 0.155 31.628 31.700 -0.379 0.000 0.999 9 Y N -3.721 116.495 120.300 -0.140 0.000 2.744 9 Y HA 0.748 5.296 4.550 -0.003 0.000 0.330 9 Y C -0.416 175.340 175.900 -0.240 0.000 1.263 9 Y CA -3.104 54.911 58.100 -0.141 0.000 1.065 9 Y CB -0.019 38.389 38.460 -0.087 0.000 1.306 9 Y HN -0.248 nan 8.280 nan 0.000 0.459 10 A N 0.020 122.891 122.820 0.085 0.000 2.346 10 A HA 0.354 4.673 4.320 -0.003 0.000 0.252 10 A C -0.039 177.535 177.584 -0.016 0.000 1.089 10 A CA -0.294 51.695 52.037 -0.081 0.000 0.797 10 A CB -0.313 18.676 19.000 -0.018 0.000 1.047 10 A HN 0.800 nan 8.150 nan 0.000 0.494 11 Y N 0.206 120.558 120.300 0.087 0.000 2.333 11 Y HA -0.156 4.393 4.550 -0.002 0.000 0.290 11 Y C 1.674 177.619 175.900 0.074 0.000 1.144 11 Y CA 2.037 60.187 58.100 0.084 0.000 1.228 11 Y CB -0.325 38.170 38.460 0.058 0.000 0.985 11 Y HN 0.790 nan 8.280 nan 0.000 0.542 12 D N -1.585 118.919 120.400 0.174 0.000 2.340 12 D HA 0.175 4.813 4.640 -0.003 0.000 0.217 12 D C 1.685 178.002 176.300 0.028 0.000 1.081 12 D CA 0.584 54.645 54.000 0.101 0.000 0.842 12 D CB -0.391 40.456 40.800 0.080 0.000 0.934 12 D HN 0.131 nan 8.370 nan 0.000 0.511 13 A N 0.425 123.234 122.820 -0.017 0.000 2.067 13 A HA 0.028 4.347 4.320 -0.003 0.000 0.219 13 A C 1.929 179.409 177.584 -0.173 0.000 1.158 13 A CA 0.645 52.619 52.037 -0.105 0.000 0.661 13 A CB -0.527 18.388 19.000 -0.142 0.000 0.801 13 A HN 0.374 nan 8.150 nan 0.000 0.452 14 L N -0.501 120.625 121.223 -0.161 0.000 2.592 14 L HA 0.127 4.466 4.340 -0.003 0.000 0.227 14 L C 0.455 177.335 176.870 0.016 0.000 1.127 14 L CA -0.182 54.588 54.840 -0.116 0.000 0.884 14 L CB -0.179 41.810 42.059 -0.115 0.000 1.065 14 L HN 0.379 nan 8.230 nan 0.000 0.457 15 E N 1.941 122.144 120.200 0.005 0.000 2.371 15 E HA 0.063 4.411 4.350 -0.003 0.000 0.257 15 E C -1.637 174.846 176.600 -0.195 0.000 1.134 15 E CA -1.568 54.811 56.400 -0.036 0.000 0.919 15 E CB 0.585 30.283 29.700 -0.003 0.000 1.025 15 E HN -0.054 nan 8.360 nan 0.000 0.438 16 P HA -0.009 nan 4.420 nan 0.000 0.249 16 P C -0.131 177.027 177.300 -0.238 0.000 1.593 16 P CA 0.591 63.540 63.100 -0.251 0.000 0.896 16 P CB 0.223 31.791 31.700 -0.219 0.000 1.581 17 H N -0.627 118.527 119.070 0.140 0.000 2.334 17 H HA 0.209 4.763 4.556 -0.003 0.000 0.315 17 H C 0.331 176.020 175.328 0.602 0.000 1.056 17 H CA 0.473 56.671 56.048 0.249 0.000 1.418 17 H CB -0.262 29.507 29.762 0.012 0.000 1.464 17 H HN 0.097 nan 8.280 nan 0.000 0.587 18 F N 3.701 123.848 119.950 0.328 0.000 2.411 18 F HA 0.164 4.690 4.527 -0.002 0.000 0.352 18 F C 0.455 176.388 175.800 0.223 0.000 1.123 18 F CA -2.105 56.108 58.000 0.355 0.000 1.044 18 F CB 0.733 39.944 39.000 0.352 0.000 1.135 18 F HN 0.132 nan 8.300 nan 0.000 0.461 19 D N 3.189 123.793 120.400 0.339 0.000 2.414 19 D HA -0.003 4.635 4.640 -0.003 0.000 0.242 19 D C 0.830 177.249 176.300 0.199 0.000 1.129 19 D CA -0.231 53.879 54.000 0.183 0.000 0.885 19 D CB 1.282 42.127 40.800 0.075 0.000 1.198 19 D HN 0.734 nan 8.370 nan 0.000 0.437 20 K N 1.634 122.124 120.400 0.150 0.000 2.097 20 K HA -0.286 4.032 4.320 -0.003 0.000 0.206 20 K C 1.930 178.591 176.600 0.101 0.000 1.049 20 K CA 1.008 57.394 56.287 0.164 0.000 0.933 20 K CB -0.227 32.358 32.500 0.142 0.000 0.717 20 K HN 0.536 nan 8.250 nan 0.000 0.442 21 Q N 0.906 120.741 119.800 0.057 0.000 2.096 21 Q HA -0.143 4.195 4.340 -0.003 0.000 0.204 21 Q C 1.669 177.688 176.000 0.032 0.000 0.982 21 Q CA 2.311 58.120 55.803 0.010 0.000 0.850 21 Q CB -0.140 28.602 28.738 0.007 0.000 0.901 21 Q HN 0.448 nan 8.270 nan 0.000 0.422 22 T N 0.958 115.569 114.554 0.094 0.000 2.777 22 T HA -0.124 4.224 4.350 -0.003 0.000 0.266 22 T C 1.800 176.653 174.700 0.254 0.000 1.040 22 T CA 1.319 63.507 62.100 0.147 0.000 1.141 22 T CB -0.084 68.874 68.868 0.151 0.000 0.868 22 T HN 0.270 nan 8.240 nan 0.000 0.444 23 M N 1.144 120.913 119.600 0.282 0.000 2.106 23 M HA -0.095 4.383 4.480 -0.003 0.000 0.259 23 M C 2.256 178.664 176.300 0.181 0.000 1.068 23 M CA 1.501 57.015 55.300 0.356 0.000 1.100 23 M CB -1.041 31.805 32.600 0.409 0.000 1.351 23 M HN 0.390 nan 8.290 nan 0.000 0.404 24 E N 0.415 120.505 120.200 -0.183 0.000 2.028 24 E HA -0.110 4.239 4.350 -0.003 0.000 0.190 24 E C 2.098 178.598 176.600 -0.167 0.000 0.984 24 E CA 0.786 56.783 56.400 -0.671 0.000 0.800 24 E CB 0.072 29.206 29.700 -0.943 0.000 0.758 24 E HN 0.446 nan 8.360 nan 0.000 0.448 25 I N 0.349 120.896 120.570 -0.037 0.000 2.163 25 I HA -0.302 3.866 4.170 -0.003 0.000 0.243 25 I C 2.575 178.831 176.117 0.232 0.000 1.085 25 I CA 1.503 62.833 61.300 0.050 0.000 1.347 25 I CB -0.537 37.500 38.000 0.062 0.000 1.044 25 I HN 0.311 nan 8.210 nan 0.000 0.408 26 H N -0.517 118.693 119.070 0.232 0.000 2.387 26 H HA -0.242 4.312 4.556 -0.002 0.000 0.299 26 H C 2.408 178.020 175.328 0.474 0.000 1.099 26 H CA 1.694 57.966 56.048 0.373 0.000 1.315 26 H CB 0.155 30.219 29.762 0.502 0.000 1.380 26 H HN 0.400 nan 8.280 nan 0.000 0.513 27 H N -0.566 118.680 119.070 0.292 0.000 2.306 27 H HA -0.073 4.481 4.556 -0.003 0.000 0.307 27 H C 2.229 177.620 175.328 0.104 0.000 1.061 27 H CA 1.651 57.783 56.048 0.141 0.000 1.359 27 H CB 0.155 29.829 29.762 -0.147 0.000 1.407 27 H HN 0.477 nan 8.280 nan 0.000 0.517 28 T N -1.197 113.327 114.554 -0.049 0.000 3.035 28 T HA 0.019 4.368 4.350 -0.003 0.000 0.268 28 T C 1.511 176.129 174.700 -0.136 0.000 1.109 28 T CA 0.447 62.458 62.100 -0.149 0.000 1.119 28 T CB 0.246 69.067 68.868 -0.079 0.000 0.900 28 T HN 0.124 nan 8.240 nan 0.000 0.503 29 K N 0.215 120.550 120.400 -0.108 0.000 2.324 29 K HA 0.250 4.569 4.320 -0.003 0.000 0.222 29 K C 2.325 178.740 176.600 -0.308 0.000 1.107 29 K CA 0.557 56.715 56.287 -0.214 0.000 0.873 29 K CB -0.787 31.549 32.500 -0.273 0.000 1.270 29 K HN 0.346 nan 8.250 nan 0.000 0.456 30 H N 0.748 119.689 119.070 -0.216 0.000 2.253 30 H HA -0.125 4.430 4.556 -0.003 0.000 0.296 30 H C 2.247 177.199 175.328 -0.626 0.000 1.074 30 H CA 2.013 57.782 56.048 -0.465 0.000 1.263 30 H CB -0.413 29.116 29.762 -0.388 0.000 1.363 30 H HN 0.435 nan 8.280 nan 0.000 0.489 31 H N 0.349 119.324 119.070 -0.158 0.000 2.352 31 H HA -0.179 4.375 4.556 -0.003 0.000 0.299 31 H C 2.554 177.849 175.328 -0.055 0.000 1.097 31 H CA 1.319 57.375 56.048 0.014 0.000 1.311 31 H CB 0.353 30.335 29.762 0.367 0.000 1.377 31 H HN 0.174 nan 8.280 nan 0.000 0.504 32 Q N 0.235 120.005 119.800 -0.049 0.000 2.152 32 Q HA -0.129 4.209 4.340 -0.003 0.000 0.206 32 Q C 2.195 178.131 176.000 -0.107 0.000 0.985 32 Q CA 2.413 58.135 55.803 -0.134 0.000 0.863 32 Q CB -0.429 28.206 28.738 -0.173 0.000 0.904 32 Q HN 0.394 nan 8.270 nan 0.000 0.422 33 T N -0.142 114.293 114.554 -0.199 0.000 2.821 33 T HA -0.114 4.235 4.350 -0.003 0.000 0.267 33 T C 1.081 175.738 174.700 -0.073 0.000 1.046 33 T CA 1.340 63.325 62.100 -0.191 0.000 1.139 33 T CB -0.376 68.310 68.868 -0.304 0.000 0.871 33 T HN 0.333 nan 8.240 nan 0.000 0.454 34 Y N 1.130 121.461 120.300 0.051 0.000 2.181 34 Y HA -0.066 4.483 4.550 -0.002 0.000 0.288 34 Y C 2.592 178.541 175.900 0.083 0.000 1.146 34 Y CA -0.265 57.882 58.100 0.078 0.000 1.164 34 Y CB -1.364 37.153 38.460 0.095 0.000 0.982 34 Y HN 0.000 nan 8.280 nan 0.000 0.515 35 V N 0.831 120.869 119.914 0.207 0.000 2.287 35 V HA -0.330 3.789 4.120 -0.003 0.000 0.248 35 V C 2.026 178.156 176.094 0.061 0.000 1.053 35 V CA 2.191 64.517 62.300 0.042 0.000 1.027 35 V CB -0.598 31.175 31.823 -0.084 0.000 0.646 35 V HN 0.469 nan 8.190 nan 0.000 0.447 36 N N 0.667 119.385 118.700 0.030 0.000 2.106 36 N HA -0.117 4.621 4.740 -0.003 0.000 0.188 36 N C 1.629 177.162 175.510 0.038 0.000 1.029 36 N CA 1.416 54.474 53.050 0.014 0.000 0.848 36 N CB -0.657 37.820 38.487 -0.016 0.000 1.007 36 N HN 0.479 nan 8.380 nan 0.000 0.423 37 N N 1.258 119.997 118.700 0.065 0.000 2.244 37 N HA -0.033 4.705 4.740 -0.003 0.000 0.183 37 N C 1.622 177.189 175.510 0.096 0.000 1.016 37 N CA 0.888 53.984 53.050 0.077 0.000 0.866 37 N CB -0.277 38.272 38.487 0.102 0.000 0.980 37 N HN 0.240 nan 8.380 nan 0.000 0.430 38 A N 1.677 124.582 122.820 0.141 0.000 1.873 38 A HA -0.097 4.222 4.320 -0.003 0.000 0.215 38 A C 2.050 179.678 177.584 0.074 0.000 1.186 38 A CA 1.172 53.315 52.037 0.177 0.000 0.616 38 A CB -0.393 18.821 19.000 0.356 0.000 0.823 38 A HN 0.203 nan 8.150 nan 0.000 0.442 39 N N 0.563 119.279 118.700 0.026 0.000 2.166 39 N HA -0.100 4.638 4.740 -0.003 0.000 0.186 39 N C 1.866 177.358 175.510 -0.030 0.000 1.019 39 N CA 1.479 54.491 53.050 -0.062 0.000 0.856 39 N CB -0.562 37.890 38.487 -0.058 0.000 0.993 39 N HN 0.469 nan 8.380 nan 0.000 0.426 40 A N 0.953 123.773 122.820 0.001 0.000 1.933 40 A HA 0.018 4.337 4.320 -0.003 0.000 0.218 40 A C 2.354 179.944 177.584 0.010 0.000 1.175 40 A CA 1.868 53.908 52.037 0.005 0.000 0.628 40 A CB -0.642 18.366 19.000 0.014 0.000 0.814 40 A HN 0.325 nan 8.150 nan 0.000 0.444 41 A N -0.404 122.428 122.820 0.021 0.000 1.897 41 A HA 0.088 4.406 4.320 -0.003 0.000 0.215 41 A C 2.021 179.616 177.584 0.018 0.000 1.181 41 A CA 1.269 53.321 52.037 0.025 0.000 0.620 41 A CB -0.495 18.529 19.000 0.039 0.000 0.821 41 A HN 0.448 nan 8.150 nan 0.000 0.443 42 L N -0.534 120.688 121.223 -0.001 0.000 2.478 42 L HA -0.059 4.280 4.340 -0.003 0.000 0.223 42 L C 2.275 179.140 176.870 -0.007 0.000 1.140 42 L CA 0.914 55.750 54.840 -0.008 0.000 0.842 42 L CB -0.342 41.661 42.059 -0.094 0.000 0.953 42 L HN 0.558 nan 8.230 nan 0.000 0.452 43 E N 0.613 120.806 120.200 -0.013 0.000 2.265 43 E HA -0.191 4.158 4.350 -0.003 0.000 0.196 43 E C 1.336 177.940 176.600 0.006 0.000 0.996 43 E CA 1.270 57.664 56.400 -0.010 0.000 0.832 43 E CB 0.228 29.923 29.700 -0.010 0.000 0.756 43 E HN 0.458 nan 8.360 nan 0.000 0.491 44 S N -0.522 115.190 115.700 0.021 0.000 2.651 44 S HA 0.292 4.761 4.470 -0.003 0.000 0.246 44 S C 0.088 174.723 174.600 0.057 0.000 1.039 44 S CA -0.632 57.586 58.200 0.031 0.000 1.013 44 S CB 0.274 63.491 63.200 0.028 0.000 0.861 44 S HN 0.145 nan 8.310 nan 0.000 0.485 45 L N 1.804 123.071 121.223 0.074 0.000 2.574 45 L HA 0.363 4.702 4.340 -0.003 0.000 0.258 45 L C -1.950 174.984 176.870 0.108 0.000 1.520 45 L CA -1.562 53.367 54.840 0.149 0.000 0.775 45 L CB 1.658 43.862 42.059 0.243 0.000 1.028 45 L HN 0.035 nan 8.230 nan 0.000 0.516 46 P HA -0.247 nan 4.420 nan 0.000 0.216 46 P C 1.039 178.309 177.300 -0.051 0.000 1.153 46 P CA 1.591 64.686 63.100 -0.008 0.000 0.858 46 P CB 0.299 31.988 31.700 -0.019 0.000 0.789 47 E N -1.057 119.064 120.200 -0.132 0.000 2.333 47 E HA -0.137 4.211 4.350 -0.003 0.000 0.198 47 E C 1.237 177.592 176.600 -0.407 0.000 1.007 47 E CA 0.899 57.114 56.400 -0.309 0.000 0.845 47 E CB -0.733 28.680 29.700 -0.480 0.000 0.766 47 E HN 0.231 nan 8.360 nan 0.000 0.507 48 F N 0.497 120.450 119.950 0.004 0.000 2.694 48 F HA 0.430 4.955 4.527 -0.003 0.000 0.292 48 F C 2.335 178.135 175.800 -0.000 0.000 1.121 48 F CA 0.182 58.191 58.000 0.015 0.000 1.352 48 F CB 0.084 39.098 39.000 0.023 0.000 1.107 48 F HN 0.073 nan 8.300 nan 0.000 0.597 49 A N 0.168 123.060 122.820 0.120 0.000 2.125 49 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 49 A C 1.775 179.347 177.584 -0.020 0.000 1.156 49 A CA 1.526 53.555 52.037 -0.013 0.000 0.671 49 A CB -0.611 18.360 19.000 -0.049 0.000 0.794 49 A HN 0.324 nan 8.150 nan 0.000 0.459 50 N N -0.372 118.345 118.700 0.028 0.000 2.353 50 N HA 0.141 4.879 4.740 -0.003 0.000 0.185 50 N C 0.160 175.723 175.510 0.089 0.000 1.098 50 N CA 0.161 53.234 53.050 0.039 0.000 0.872 50 N CB 0.103 38.599 38.487 0.016 0.000 0.970 50 N HN 0.433 nan 8.380 nan 0.000 0.467 51 L N 1.836 123.139 121.223 0.133 0.000 2.418 51 L HA 0.309 4.648 4.340 -0.003 0.000 0.265 51 L C -2.070 174.946 176.870 0.243 0.000 1.143 51 L CA -1.659 53.283 54.840 0.169 0.000 0.809 51 L CB 0.100 42.278 42.059 0.199 0.000 1.124 51 L HN -0.255 nan 8.230 nan 0.000 0.456 52 P HA -0.014 nan 4.420 nan 0.000 0.271 52 P C 0.704 178.123 177.300 0.198 0.000 1.216 52 P CA -0.222 62.999 63.100 0.202 0.000 0.776 52 P CB 1.038 32.810 31.700 0.119 0.000 0.881 53 V N 2.844 122.829 119.914 0.117 0.000 2.324 53 V HA -0.310 3.809 4.120 -0.003 0.000 0.250 53 V C 1.665 177.739 176.094 -0.033 0.000 1.060 53 V CA 2.232 64.489 62.300 -0.071 0.000 1.042 53 V CB -0.836 30.712 31.823 -0.458 0.000 0.650 53 V HN 0.533 nan 8.190 nan 0.000 0.450 54 E N -0.039 120.136 120.200 -0.042 0.000 2.160 54 E HA -0.251 4.098 4.350 -0.003 0.000 0.195 54 E C 2.135 178.741 176.600 0.011 0.000 0.991 54 E CA 1.722 58.103 56.400 -0.032 0.000 0.810 54 E CB -0.247 29.451 29.700 -0.004 0.000 0.742 54 E HN 0.837 nan 8.360 nan 0.000 0.466 55 E N -0.096 120.136 120.200 0.052 0.000 2.122 55 E HA -0.105 4.243 4.350 -0.003 0.000 0.190 55 E C 1.918 178.568 176.600 0.084 0.000 0.977 55 E CA 0.235 56.676 56.400 0.069 0.000 0.820 55 E CB 0.003 29.755 29.700 0.087 0.000 0.770 55 E HN 0.188 nan 8.360 nan 0.000 0.462 56 L N 1.974 123.266 121.223 0.115 0.000 2.012 56 L HA -0.163 4.176 4.340 -0.003 0.000 0.210 56 L C 2.304 179.200 176.870 0.043 0.000 1.073 56 L CA 1.810 56.723 54.840 0.123 0.000 0.748 56 L CB -0.542 41.635 42.059 0.196 0.000 0.891 56 L HN 0.413 nan 8.230 nan 0.000 0.431 57 I N -2.942 117.639 120.570 0.018 0.000 3.010 57 I HA -0.119 4.049 4.170 -0.003 0.000 0.271 57 I C 1.651 177.751 176.117 -0.028 0.000 1.293 57 I CA 1.353 62.639 61.300 -0.023 0.000 1.452 57 I CB -1.185 36.781 38.000 -0.058 0.000 1.082 57 I HN 0.449 nan 8.210 nan 0.000 0.484 58 T N -2.597 111.953 114.554 -0.006 0.000 3.086 58 T HA 0.228 4.576 4.350 -0.003 0.000 0.250 58 T C 1.184 175.890 174.700 0.009 0.000 1.074 58 T CA -0.121 61.977 62.100 -0.003 0.000 0.988 58 T CB -0.060 68.815 68.868 0.011 0.000 0.988 58 T HN 0.451 nan 8.240 nan 0.000 0.530 59 K N 0.570 120.977 120.400 0.012 0.000 2.506 59 K HA 0.438 4.756 4.320 -0.003 0.000 0.204 59 K C 1.164 177.733 176.600 -0.051 0.000 1.045 59 K CA -0.187 56.111 56.287 0.018 0.000 1.074 59 K CB 0.303 32.861 32.500 0.096 0.000 0.842 59 K HN 0.232 nan 8.250 nan 0.000 0.514 60 L N 1.884 123.068 121.223 -0.064 0.000 2.127 60 L HA -0.250 4.089 4.340 -0.003 0.000 0.211 60 L C 2.113 178.935 176.870 -0.078 0.000 1.089 60 L CA 1.439 56.223 54.840 -0.094 0.000 0.757 60 L CB -0.606 41.418 42.059 -0.059 0.000 0.899 60 L HN 0.409 nan 8.230 nan 0.000 0.434 61 D N -0.103 120.274 120.400 -0.039 0.000 2.351 61 D HA -0.238 4.401 4.640 -0.003 0.000 0.216 61 D C 1.449 177.742 176.300 -0.011 0.000 0.968 61 D CA 0.897 54.886 54.000 -0.019 0.000 0.899 61 D CB -0.178 40.621 40.800 -0.002 0.000 0.907 61 D HN 0.504 nan 8.370 nan 0.000 0.514 62 Q N -0.037 119.752 119.800 -0.019 0.000 2.280 62 Q HA 0.291 4.630 4.340 -0.003 0.000 0.202 62 Q C 0.139 176.126 176.000 -0.020 0.000 0.903 62 Q CA -0.009 55.814 55.803 0.033 0.000 0.948 62 Q CB 0.790 29.616 28.738 0.147 0.000 1.058 62 Q HN 0.341 nan 8.270 nan 0.000 0.493 63 L N 1.674 122.836 121.223 -0.102 0.000 2.333 63 L HA 0.507 4.845 4.340 -0.003 0.000 0.269 63 L C -2.120 174.722 176.870 -0.046 0.000 1.010 63 L CA -2.457 52.309 54.840 -0.123 0.000 0.818 63 L CB 1.361 43.281 42.059 -0.231 0.000 1.306 63 L HN -0.075 nan 8.230 nan 0.000 0.430 64 P HA 0.013 nan 4.420 nan 0.000 0.269 64 P C 0.247 177.542 177.300 -0.009 0.000 1.215 64 P CA -0.198 62.901 63.100 -0.001 0.000 0.780 64 P CB 1.045 32.752 31.700 0.012 0.000 0.898 65 A N 2.979 125.799 122.820 -0.000 0.000 1.958 65 A HA -0.262 4.056 4.320 -0.003 0.000 0.221 65 A C 1.857 179.442 177.584 0.003 0.000 1.178 65 A CA 2.338 54.375 52.037 0.001 0.000 0.642 65 A CB -1.256 17.748 19.000 0.006 0.000 0.816 65 A HN 0.738 nan 8.150 nan 0.000 0.453 66 D N -0.667 119.736 120.400 0.006 0.000 2.084 66 D HA -0.171 4.467 4.640 -0.003 0.000 0.196 66 D C 1.504 177.808 176.300 0.007 0.000 0.985 66 D CA 1.342 55.349 54.000 0.010 0.000 0.826 66 D CB -0.500 40.308 40.800 0.014 0.000 0.978 66 D HN 0.259 nan 8.370 nan 0.000 0.456 67 K N 0.915 121.313 120.400 -0.003 0.000 2.148 67 K HA -0.081 4.237 4.320 -0.003 0.000 0.204 67 K C 2.165 178.748 176.600 -0.029 0.000 1.050 67 K CA 0.526 56.804 56.287 -0.014 0.000 0.942 67 K CB -0.284 32.198 32.500 -0.030 0.000 0.724 67 K HN 0.300 nan 8.250 nan 0.000 0.446 68 K N 0.680 121.058 120.400 -0.036 0.000 2.032 68 K HA -0.125 4.193 4.320 -0.003 0.000 0.209 68 K C 1.941 178.535 176.600 -0.011 0.000 1.048 68 K CA 1.826 58.088 56.287 -0.041 0.000 0.927 68 K CB -0.036 32.443 32.500 -0.035 0.000 0.712 68 K HN -0.004 nan 8.250 nan 0.000 0.441 69 T N 0.705 115.263 114.554 0.006 0.000 2.674 69 T HA -0.151 4.197 4.350 -0.003 0.000 0.265 69 T C 1.761 176.486 174.700 0.041 0.000 1.039 69 T CA 1.455 63.570 62.100 0.025 0.000 1.150 69 T CB -0.355 68.531 68.868 0.030 0.000 0.864 69 T HN 0.136 nan 8.240 nan 0.000 0.427 70 V N 1.014 120.952 119.914 0.041 0.000 2.490 70 V HA -0.077 4.042 4.120 -0.003 0.000 0.250 70 V C 2.158 178.292 176.094 0.067 0.000 1.061 70 V CA 1.569 63.905 62.300 0.060 0.000 1.064 70 V CB -0.452 31.403 31.823 0.053 0.000 0.670 70 V HN 0.468 nan 8.190 nan 0.000 0.461 71 L N -0.430 120.819 121.223 0.042 0.000 2.209 71 L HA 0.000 4.339 4.340 -0.003 0.000 0.207 71 L C 2.677 179.571 176.870 0.040 0.000 1.094 71 L CA 1.463 56.333 54.840 0.051 0.000 0.790 71 L CB -0.567 41.500 42.059 0.013 0.000 0.932 71 L HN 0.294 nan 8.230 nan 0.000 0.447 72 R N 0.534 121.048 120.500 0.022 0.000 2.081 72 R HA -0.165 4.174 4.340 -0.003 0.000 0.235 72 R C 1.921 178.237 176.300 0.027 0.000 1.131 72 R CA 1.776 57.885 56.100 0.015 0.000 0.960 72 R CB -0.065 30.245 30.300 0.017 0.000 0.856 72 R HN 0.391 nan 8.270 nan 0.000 0.436 73 N N 0.374 119.109 118.700 0.057 0.000 2.207 73 N HA -0.083 4.656 4.740 -0.003 0.000 0.182 73 N C 1.108 176.629 175.510 0.018 0.000 1.020 73 N CA 1.128 54.225 53.050 0.077 0.000 0.858 73 N CB -0.270 38.301 38.487 0.140 0.000 0.991 73 N HN 0.362 nan 8.380 nan 0.000 0.427 74 N N 0.660 119.403 118.700 0.072 0.000 2.402 74 N HA 0.099 4.838 4.740 -0.003 0.000 0.174 74 N C 1.548 177.118 175.510 0.101 0.000 1.027 74 N CA 0.435 53.553 53.050 0.113 0.000 0.891 74 N CB 0.158 38.771 38.487 0.210 0.000 1.016 74 N HN 0.132 nan 8.380 nan 0.000 0.439 75 A N 1.001 123.881 122.820 0.100 0.000 1.929 75 A HA 0.118 4.437 4.320 -0.003 0.000 0.216 75 A C 2.300 179.872 177.584 -0.020 0.000 1.176 75 A CA 1.602 53.699 52.037 0.100 0.000 0.628 75 A CB -0.971 18.106 19.000 0.129 0.000 0.816 75 A HN 0.303 nan 8.150 nan 0.000 0.444 76 G N -0.262 108.503 108.800 -0.058 0.000 2.421 76 G HA2 0.026 3.984 3.960 -0.003 0.000 0.216 76 G HA3 0.026 3.984 3.960 -0.003 0.000 0.216 76 G C 1.544 176.317 174.900 -0.212 0.000 1.171 76 G CA 1.235 46.258 45.100 -0.129 0.000 0.775 76 G HN 0.665 nan 8.290 nan 0.000 0.543 77 G N 0.037 108.643 108.800 -0.324 0.000 2.440 77 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.218 77 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.218 77 G C 1.640 176.368 174.900 -0.287 0.000 1.154 77 G CA 1.491 46.186 45.100 -0.675 0.000 0.767 77 G HN 0.559 nan 8.290 nan 0.000 0.552 78 H N 1.291 120.242 119.070 -0.199 0.000 2.353 78 H HA 0.146 4.700 4.556 -0.003 0.000 0.300 78 H C 2.624 177.897 175.328 -0.091 0.000 1.090 78 H CA 1.826 57.859 56.048 -0.024 0.000 1.327 78 H CB -0.438 29.339 29.762 0.025 0.000 1.383 78 H HN 0.275 nan 8.280 nan 0.000 0.508 79 A N 0.699 123.352 122.820 -0.278 0.000 1.873 79 A HA -0.179 4.139 4.320 -0.003 0.000 0.215 79 A C 2.287 179.683 177.584 -0.314 0.000 1.186 79 A CA 1.522 53.356 52.037 -0.338 0.000 0.616 79 A CB -0.420 18.421 19.000 -0.264 0.000 0.823 79 A HN 0.560 nan 8.150 nan 0.000 0.442 80 N N -0.182 118.294 118.700 -0.374 0.000 2.084 80 N HA -0.164 4.574 4.740 -0.003 0.000 0.190 80 N C 1.525 176.669 175.510 -0.610 0.000 1.030 80 N CA 1.941 54.608 53.050 -0.638 0.000 0.849 80 N CB -0.714 37.052 38.487 -1.202 0.000 1.012 80 N HN 0.711 nan 8.380 nan 0.000 0.423 81 H N 0.207 118.995 119.070 -0.470 0.000 2.395 81 H HA 0.168 4.723 4.556 -0.003 0.000 0.299 81 H C 2.144 177.138 175.328 -0.556 0.000 1.070 81 H CA 1.130 56.843 56.048 -0.558 0.000 1.356 81 H CB -0.158 29.202 29.762 -0.669 0.000 1.401 81 H HN 0.110 nan 8.280 nan 0.000 0.524 82 S N 0.321 115.963 115.700 -0.096 0.000 2.382 82 S HA -0.130 4.338 4.470 -0.003 0.000 0.228 82 S C 2.128 176.765 174.600 0.063 0.000 1.027 82 S CA 1.048 59.349 58.200 0.169 0.000 0.991 82 S CB -0.271 62.949 63.200 0.033 0.000 0.823 82 S HN 0.374 nan 8.310 nan 0.000 0.469 83 L N 0.015 121.210 121.223 -0.047 0.000 2.109 83 L HA -0.020 4.319 4.340 -0.003 0.000 0.207 83 L C 2.164 179.085 176.870 0.085 0.000 1.086 83 L CA 1.272 56.119 54.840 0.011 0.000 0.760 83 L CB -0.283 41.760 42.059 -0.026 0.000 0.910 83 L HN 0.240 nan 8.230 nan 0.000 0.437 84 F N 0.290 120.116 119.950 -0.207 0.000 2.069 84 F HA -0.223 4.303 4.527 -0.003 0.000 0.298 84 F C 1.929 177.735 175.800 0.009 0.000 1.113 84 F CA 1.648 59.550 58.000 -0.164 0.000 1.214 84 F CB -0.826 37.938 39.000 -0.393 0.000 0.978 84 F HN 0.133 nan 8.300 nan 0.000 0.474 85 W N 0.619 122.043 121.300 0.208 0.000 2.335 85 W HA -0.210 4.448 4.660 -0.003 0.000 0.311 85 W C 2.468 179.012 176.519 0.041 0.000 1.213 85 W CA 1.072 58.466 57.345 0.083 0.000 1.274 85 W CB -0.620 28.885 29.460 0.075 0.000 1.148 85 W HN -0.134 nan 8.180 nan 0.000 0.498 86 K N -0.180 120.372 120.400 0.255 0.000 2.283 86 K HA -0.041 4.277 4.320 -0.003 0.000 0.202 86 K C 2.052 178.726 176.600 0.122 0.000 1.048 86 K CA 1.053 57.432 56.287 0.152 0.000 0.948 86 K CB -0.510 32.064 32.500 0.123 0.000 0.742 86 K HN 0.206 nan 8.250 nan 0.000 0.458 87 G N 0.603 109.465 108.800 0.103 0.000 3.181 87 G HA2 0.115 4.074 3.960 -0.003 0.000 0.219 87 G HA3 0.115 4.074 3.960 -0.003 0.000 0.219 87 G C 0.107 174.986 174.900 -0.035 0.000 1.182 87 G CA -0.084 45.048 45.100 0.053 0.000 0.791 87 G HN 0.006 nan 8.290 nan 0.000 0.537 88 L N -0.114 121.110 121.223 0.002 0.000 2.365 88 L HA 0.711 5.049 4.340 -0.003 0.000 0.273 88 L C -0.280 176.580 176.870 -0.016 0.000 1.000 88 L CA -0.883 53.901 54.840 -0.093 0.000 0.819 88 L CB 2.562 44.553 42.059 -0.114 0.000 1.284 88 L HN -0.045 nan 8.230 nan 0.000 0.418 89 K N 2.471 122.768 120.400 -0.171 0.000 2.636 89 K HA 0.307 4.625 4.320 -0.003 0.000 0.268 89 K C -1.751 174.749 176.600 -0.166 0.000 0.958 89 K CA -0.801 55.412 56.287 -0.124 0.000 0.875 89 K CB 1.956 34.453 32.500 -0.005 0.000 1.382 89 K HN 0.479 nan 8.250 nan 0.000 0.405 90 K N 0.430 120.752 120.400 -0.130 0.000 2.087 90 K HA 0.414 4.732 4.320 -0.003 0.000 0.255 90 K C 0.488 177.065 176.600 -0.038 0.000 0.988 90 K CA 0.374 56.608 56.287 -0.088 0.000 0.915 90 K CB 1.179 33.652 32.500 -0.046 0.000 1.043 90 K HN 0.849 nan 8.250 nan 0.000 0.457 91 G N 1.082 109.871 108.800 -0.019 0.000 2.160 91 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.251 91 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.251 91 G C 0.173 175.087 174.900 0.023 0.000 1.008 91 G CA 0.754 45.858 45.100 0.006 0.000 0.724 91 G HN 0.704 nan 8.290 nan 0.000 0.514 92 T N -2.446 112.131 114.554 0.038 0.000 2.927 92 T HA 0.755 5.104 4.350 -0.003 0.000 0.281 92 T C -0.099 174.685 174.700 0.139 0.000 0.998 92 T CA 0.187 62.342 62.100 0.090 0.000 1.019 92 T CB 2.508 71.447 68.868 0.118 0.000 1.061 92 T HN 0.430 nan 8.240 nan 0.000 0.518 93 T N 2.257 116.883 114.554 0.118 0.000 2.881 93 T HA 0.450 4.798 4.350 -0.003 0.000 0.290 93 T C -0.715 173.925 174.700 -0.099 0.000 1.000 93 T CA -0.688 61.427 62.100 0.024 0.000 0.978 93 T CB 1.325 70.177 68.868 -0.026 0.000 0.997 93 T HN 0.725 nan 8.240 nan 0.000 0.443 94 L N 5.293 126.250 121.223 -0.443 0.000 2.418 94 L HA 0.411 4.750 4.340 -0.003 0.000 0.274 94 L C 0.180 176.800 176.870 -0.417 0.000 1.135 94 L CA 0.826 55.188 54.840 -0.796 0.000 0.870 94 L CB -0.466 40.711 42.059 -1.471 0.000 1.154 94 L HN 0.845 nan 8.230 nan 0.000 0.462 95 Q N 3.734 123.366 119.800 -0.281 0.000 2.814 95 Q HA 0.690 5.028 4.340 -0.003 0.000 0.322 95 Q C 0.278 176.206 176.000 -0.120 0.000 0.861 95 Q CA -0.694 55.003 55.803 -0.177 0.000 0.773 95 Q CB 0.329 29.002 28.738 -0.109 0.000 1.423 95 Q HN 0.908 nan 8.270 nan 0.000 0.495 96 G N 1.014 109.769 108.800 -0.076 0.000 2.594 96 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.297 96 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.297 96 G C 0.230 175.117 174.900 -0.023 0.000 1.273 96 G CA 0.752 45.833 45.100 -0.033 0.000 0.974 96 G HN 0.814 nan 8.290 nan 0.000 0.552 97 D N -0.331 120.094 120.400 0.042 0.000 2.133 97 D HA -0.105 4.534 4.640 -0.003 0.000 0.195 97 D C 2.563 178.897 176.300 0.057 0.000 0.997 97 D CA 1.664 55.732 54.000 0.114 0.000 0.840 97 D CB -0.203 40.733 40.800 0.227 0.000 0.947 97 D HN 0.293 nan 8.370 nan 0.000 0.452 98 L N 1.380 122.581 121.223 -0.036 0.000 2.046 98 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 98 L C 2.159 178.800 176.870 -0.382 0.000 1.077 98 L CA 1.791 56.407 54.840 -0.374 0.000 0.747 98 L CB -0.489 41.428 42.059 -0.237 0.000 0.896 98 L HN -0.138 nan 8.230 nan 0.000 0.432 99 K N -0.802 119.422 120.400 -0.293 0.000 2.097 99 K HA -0.146 4.173 4.320 -0.003 0.000 0.206 99 K C 1.949 178.422 176.600 -0.213 0.000 1.049 99 K CA 1.292 57.391 56.287 -0.313 0.000 0.933 99 K CB -0.201 32.128 32.500 -0.285 0.000 0.717 99 K HN 0.444 nan 8.250 nan 0.000 0.442 100 A N 0.844 123.580 122.820 -0.141 0.000 1.930 100 A HA -0.026 4.293 4.320 -0.003 0.000 0.217 100 A C 2.274 179.813 177.584 -0.074 0.000 1.175 100 A CA 1.590 53.578 52.037 -0.081 0.000 0.627 100 A CB -0.634 18.345 19.000 -0.034 0.000 0.815 100 A HN 0.462 nan 8.150 nan 0.000 0.443 101 A N -0.029 122.723 122.820 -0.113 0.000 1.930 101 A HA -0.030 4.289 4.320 -0.003 0.000 0.217 101 A C 2.099 179.616 177.584 -0.113 0.000 1.175 101 A CA 1.397 53.370 52.037 -0.106 0.000 0.627 101 A CB -0.532 18.318 19.000 -0.251 0.000 0.815 101 A HN 0.490 nan 8.150 nan 0.000 0.443 102 I N -0.322 120.146 120.570 -0.170 0.000 2.163 102 I HA -0.255 3.913 4.170 -0.003 0.000 0.240 102 I C 2.419 178.595 176.117 0.100 0.000 1.081 102 I CA 1.646 62.929 61.300 -0.029 0.000 1.353 102 I CB -0.538 37.280 38.000 -0.303 0.000 1.054 102 I HN 0.424 nan 8.210 nan 0.000 0.407 103 E N 0.381 120.575 120.200 -0.010 0.000 2.160 103 E HA -0.268 4.080 4.350 -0.003 0.000 0.195 103 E C 2.213 178.829 176.600 0.027 0.000 0.991 103 E CA 0.941 57.351 56.400 0.017 0.000 0.810 103 E CB -0.168 29.512 29.700 -0.033 0.000 0.742 103 E HN 0.378 nan 8.360 nan 0.000 0.466 104 R N 0.798 121.297 120.500 -0.001 0.000 2.073 104 R HA -0.110 4.229 4.340 -0.003 0.000 0.229 104 R C 1.323 177.595 176.300 -0.046 0.000 1.120 104 R CA 1.530 57.621 56.100 -0.015 0.000 0.967 104 R CB 0.259 30.551 30.300 -0.014 0.000 0.862 104 R HN 0.048 nan 8.270 nan 0.000 0.436 105 D N -1.022 119.319 120.400 -0.098 0.000 2.333 105 D HA -0.034 4.604 4.640 -0.003 0.000 0.208 105 D C 0.765 176.792 176.300 -0.454 0.000 0.984 105 D CA 0.841 54.664 54.000 -0.296 0.000 0.873 105 D CB 0.302 40.836 40.800 -0.442 0.000 0.935 105 D HN 0.244 nan 8.370 nan 0.000 0.521 106 F N -0.685 119.289 119.950 0.040 0.000 2.746 106 F HA 0.306 4.831 4.527 -0.003 0.000 0.313 106 F C 1.976 177.807 175.800 0.052 0.000 1.095 106 F CA 0.277 58.324 58.000 0.079 0.000 1.224 106 F CB 1.037 40.128 39.000 0.152 0.000 1.060 106 F HN 0.036 nan 8.300 nan 0.000 0.584 107 G N 0.392 109.286 108.800 0.158 0.000 2.399 107 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.216 107 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.216 107 G C 0.313 175.258 174.900 0.074 0.000 1.096 107 G CA 0.178 45.334 45.100 0.093 0.000 0.650 107 G HN 0.816 nan 8.290 nan 0.000 0.512 108 S N -2.003 113.760 115.700 0.105 0.000 2.615 108 S HA 0.596 5.065 4.470 -0.003 0.000 0.268 108 S C 0.644 175.271 174.600 0.044 0.000 1.146 108 S CA 0.382 58.606 58.200 0.040 0.000 0.818 108 S CB 1.327 64.534 63.200 0.010 0.000 1.111 108 S HN 1.084 nan 8.310 nan 0.000 0.465 109 V N 1.327 121.217 119.914 -0.040 0.000 2.427 109 V HA -0.106 4.012 4.120 -0.003 0.000 0.248 109 V C 2.069 178.121 176.094 -0.069 0.000 1.051 109 V CA 2.231 64.489 62.300 -0.071 0.000 1.048 109 V CB -0.893 30.810 31.823 -0.200 0.000 0.666 109 V HN 0.889 nan 8.190 nan 0.000 0.456 110 D N 0.304 120.649 120.400 -0.092 0.000 2.117 110 D HA -0.132 4.507 4.640 -0.003 0.000 0.197 110 D C 2.048 178.305 176.300 -0.071 0.000 0.987 110 D CA 1.088 55.020 54.000 -0.114 0.000 0.829 110 D CB -0.353 40.398 40.800 -0.081 0.000 0.961 110 D HN 0.410 nan 8.370 nan 0.000 0.460 111 N N 0.490 119.192 118.700 0.004 0.000 2.166 111 N HA -0.148 4.590 4.740 -0.003 0.000 0.186 111 N C 1.789 177.318 175.510 0.032 0.000 1.019 111 N CA 0.424 53.507 53.050 0.055 0.000 0.856 111 N CB -0.467 38.098 38.487 0.130 0.000 0.993 111 N HN 0.228 nan 8.380 nan 0.000 0.426 112 F N 2.496 122.354 119.950 -0.153 0.000 2.075 112 F HA -0.074 4.451 4.527 -0.003 0.000 0.297 112 F C 2.064 177.740 175.800 -0.206 0.000 1.113 112 F CA 1.385 59.112 58.000 -0.456 0.000 1.218 112 F CB -0.325 38.312 39.000 -0.604 0.000 0.984 112 F HN -0.163 nan 8.300 nan 0.000 0.472 113 K N 0.456 120.439 120.400 -0.694 0.000 2.063 113 K HA -0.147 4.171 4.320 -0.003 0.000 0.208 113 K C 2.335 178.876 176.600 -0.098 0.000 1.048 113 K CA 1.362 57.286 56.287 -0.604 0.000 0.928 113 K CB -0.643 31.416 32.500 -0.735 0.000 0.713 113 K HN 0.400 nan 8.250 nan 0.000 0.442 114 A N 1.393 124.157 122.820 -0.094 0.000 1.933 114 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 114 A C 2.047 179.638 177.584 0.012 0.000 1.175 114 A CA 1.530 53.569 52.037 0.003 0.000 0.628 114 A CB -0.357 18.645 19.000 0.003 0.000 0.814 114 A HN 0.372 nan 8.150 nan 0.000 0.444 115 E N -1.638 118.550 120.200 -0.020 0.000 2.152 115 E HA -0.143 4.205 4.350 -0.003 0.000 0.192 115 E C 1.684 178.299 176.600 0.024 0.000 0.983 115 E CA 0.857 57.276 56.400 0.032 0.000 0.818 115 E CB -0.172 29.596 29.700 0.113 0.000 0.758 115 E HN 0.613 nan 8.360 nan 0.000 0.467 116 F N 1.917 121.744 119.950 -0.204 0.000 2.146 116 F HA -0.082 4.443 4.527 -0.003 0.000 0.298 116 F C 1.901 177.648 175.800 -0.088 0.000 1.096 116 F CA 1.508 59.422 58.000 -0.145 0.000 1.275 116 F CB 0.102 38.960 39.000 -0.237 0.000 1.008 116 F HN -0.005 nan 8.300 nan 0.000 0.480 117 E N 0.059 120.322 120.200 0.104 0.000 2.110 117 E HA -0.259 4.090 4.350 -0.003 0.000 0.193 117 E C 2.121 178.661 176.600 -0.101 0.000 0.988 117 E CA 1.296 57.692 56.400 -0.006 0.000 0.804 117 E CB -0.258 29.508 29.700 0.111 0.000 0.745 117 E HN 0.389 nan 8.360 nan 0.000 0.458 118 K N 0.990 121.354 120.400 -0.060 0.000 2.057 118 K HA -0.108 4.210 4.320 -0.003 0.000 0.206 118 K C 2.193 178.732 176.600 -0.102 0.000 1.050 118 K CA 1.115 57.367 56.287 -0.059 0.000 0.935 118 K CB -0.093 32.398 32.500 -0.016 0.000 0.715 118 K HN 0.082 nan 8.250 nan 0.000 0.439 119 A N 1.085 123.820 122.820 -0.142 0.000 1.902 119 A HA -0.092 4.227 4.320 -0.003 0.000 0.217 119 A C 2.319 179.748 177.584 -0.258 0.000 1.181 119 A CA 1.862 53.796 52.037 -0.172 0.000 0.623 119 A CB -0.766 18.122 19.000 -0.185 0.000 0.818 119 A HN 0.493 nan 8.150 nan 0.000 0.443 120 A N -0.294 122.282 122.820 -0.407 0.000 1.898 120 A HA 0.225 4.544 4.320 -0.003 0.000 0.216 120 A C 2.481 179.902 177.584 -0.272 0.000 1.181 120 A CA 1.930 53.709 52.037 -0.430 0.000 0.620 120 A CB -0.912 17.740 19.000 -0.579 0.000 0.819 120 A HN 0.995 nan 8.150 nan 0.000 0.442 121 A N 0.293 122.986 122.820 -0.211 0.000 1.898 121 A HA -0.041 4.277 4.320 -0.003 0.000 0.216 121 A C 2.400 179.934 177.584 -0.084 0.000 1.181 121 A CA 2.060 54.010 52.037 -0.145 0.000 0.620 121 A CB -0.862 18.072 19.000 -0.110 0.000 0.819 121 A HN 0.974 nan 8.150 nan 0.000 0.442 122 S N -0.721 114.937 115.700 -0.070 0.000 2.561 122 S HA 0.010 4.479 4.470 -0.003 0.000 0.225 122 S C 1.091 175.697 174.600 0.010 0.000 0.977 122 S CA 0.424 58.613 58.200 -0.018 0.000 0.926 122 S CB -0.326 62.861 63.200 -0.022 0.000 0.769 122 S HN 0.398 nan 8.310 nan 0.000 0.533 123 R N 1.912 122.389 120.500 -0.038 0.000 2.387 123 R HA 0.255 4.593 4.340 -0.003 0.000 0.321 123 R C -0.927 175.375 176.300 0.003 0.000 1.174 123 R CA -1.311 54.773 56.100 -0.027 0.000 1.002 123 R CB -1.764 28.477 30.300 -0.097 0.000 1.028 123 R HN 0.295 nan 8.270 nan 0.000 0.482 124 F N 4.779 124.670 119.950 -0.097 0.000 2.504 124 F HA 0.435 4.961 4.527 -0.003 0.000 0.369 124 F C 1.268 176.987 175.800 -0.135 0.000 1.082 124 F CA 1.579 59.519 58.000 -0.101 0.000 1.216 124 F CB 0.482 39.436 39.000 -0.077 0.000 1.108 124 F HN 0.871 nan 8.300 nan 0.000 0.554 125 G N 3.357 111.771 108.800 -0.643 0.000 2.508 125 G HA2 -0.154 3.805 3.960 -0.003 0.000 0.220 125 G HA3 -0.154 3.805 3.960 -0.003 0.000 0.220 125 G C -0.803 173.794 174.900 -0.504 0.000 1.287 125 G CA -0.453 44.314 45.100 -0.555 0.000 0.916 125 G HN 0.821 nan 8.290 nan 0.000 0.574 126 S N 0.285 115.608 115.700 -0.629 0.000 2.616 126 S HA 0.846 5.315 4.470 -0.003 0.000 0.277 126 S C 0.688 174.927 174.600 -0.600 0.000 1.234 126 S CA 0.849 58.454 58.200 -0.992 0.000 1.028 126 S CB 1.218 63.241 63.200 -1.963 0.000 0.988 126 S HN 2.312 nan 8.310 nan 0.000 0.522 127 G N 0.388 108.941 108.800 -0.411 0.000 2.327 127 G HA2 0.396 4.354 3.960 -0.003 0.000 0.291 127 G HA3 0.396 4.354 3.960 -0.003 0.000 0.291 127 G C -2.584 172.306 174.900 -0.016 0.000 1.290 127 G CA -0.947 44.185 45.100 0.053 0.000 0.857 127 G HN 0.535 nan 8.290 nan 0.000 0.520 128 W N -0.289 120.950 121.300 -0.101 0.000 2.882 128 W HA 0.781 5.439 4.660 -0.003 0.000 0.345 128 W C 0.116 176.302 176.519 -0.554 0.000 1.125 128 W CA -0.196 56.874 57.345 -0.459 0.000 1.167 128 W CB 2.521 31.514 29.460 -0.779 0.000 1.431 128 W HN 0.978 nan 8.180 nan 0.000 0.543 129 A N 1.695 124.182 122.820 -0.555 0.000 2.318 129 A HA 0.864 5.182 4.320 -0.003 0.000 0.317 129 A C -1.888 175.452 177.584 -0.406 0.000 1.159 129 A CA -0.525 51.188 52.037 -0.541 0.000 0.799 129 A CB 0.372 18.807 19.000 -0.941 0.000 1.194 129 A HN 0.619 nan 8.150 nan 0.000 0.479 130 W N 1.046 122.437 121.300 0.152 0.000 2.882 130 W HA 0.630 5.288 4.660 -0.003 0.000 0.345 130 W C -0.742 176.085 176.519 0.514 0.000 1.125 130 W CA -0.792 56.767 57.345 0.357 0.000 1.167 130 W CB 1.740 31.306 29.460 0.177 0.000 1.431 130 W HN 0.506 nan 8.180 nan 0.000 0.543 131 L N 3.865 125.537 121.223 0.748 0.000 2.316 131 L HA 0.762 5.100 4.340 -0.003 0.000 0.280 131 L C -0.621 176.498 176.870 0.416 0.000 1.006 131 L CA -0.962 54.231 54.840 0.589 0.000 0.836 131 L CB 0.475 42.818 42.059 0.472 0.000 1.221 131 L HN 0.343 nan 8.230 nan 0.000 0.418 132 V N 2.868 122.997 119.914 0.358 0.000 3.019 132 V HA 0.693 4.811 4.120 -0.003 0.000 0.317 132 V C -0.969 175.276 176.094 0.253 0.000 1.094 132 V CA -0.978 61.462 62.300 0.235 0.000 1.000 132 V CB 1.931 33.842 31.823 0.147 0.000 1.060 132 V HN 0.736 nan 8.190 nan 0.000 0.443 133 L N 2.428 123.804 121.223 0.256 0.000 2.294 133 L HA 0.583 4.921 4.340 -0.003 0.000 0.283 133 L C -0.109 176.880 176.870 0.199 0.000 1.015 133 L CA -0.252 54.753 54.840 0.275 0.000 0.831 133 L CB 0.930 43.215 42.059 0.376 0.000 1.217 133 L HN 0.775 nan 8.230 nan 0.000 0.420 134 K N 4.871 125.360 120.400 0.147 0.000 2.266 134 K HA 0.579 4.897 4.320 -0.003 0.000 0.274 134 K C 0.874 177.520 176.600 0.077 0.000 1.090 134 K CA 0.226 56.572 56.287 0.099 0.000 0.925 134 K CB 0.835 33.382 32.500 0.078 0.000 1.225 134 K HN 0.911 nan 8.250 nan 0.000 0.458 135 G N 3.115 111.953 108.800 0.063 0.000 3.181 135 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.322 135 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.322 135 G C 0.481 175.406 174.900 0.043 0.000 1.246 135 G CA 0.600 45.721 45.100 0.037 0.000 0.989 135 G HN 0.658 nan 8.290 nan 0.000 0.607 136 D N 1.558 121.988 120.400 0.049 0.000 2.540 136 D HA 0.243 4.882 4.640 -0.003 0.000 0.229 136 D C 0.118 176.472 176.300 0.090 0.000 1.250 136 D CA 0.186 54.222 54.000 0.061 0.000 0.817 136 D CB 0.155 40.974 40.800 0.031 0.000 1.060 136 D HN 0.489 nan 8.370 nan 0.000 0.508 137 K N 0.595 121.046 120.400 0.085 0.000 2.324 137 K HA 0.463 4.781 4.320 -0.003 0.000 0.253 137 K C -0.336 176.317 176.600 0.088 0.000 0.932 137 K CA -0.694 55.627 56.287 0.056 0.000 0.799 137 K CB 2.896 35.398 32.500 0.003 0.000 1.154 137 K HN -0.074 nan 8.250 nan 0.000 0.425 138 L N 2.056 123.312 121.223 0.055 0.000 2.375 138 L HA 0.616 4.954 4.340 -0.003 0.000 0.271 138 L C -0.041 176.892 176.870 0.105 0.000 1.107 138 L CA -0.271 54.653 54.840 0.139 0.000 0.806 138 L CB 1.322 43.491 42.059 0.183 0.000 1.146 138 L HN 0.790 nan 8.230 nan 0.000 0.447 139 A N 2.576 125.601 122.820 0.341 0.000 2.609 139 A HA 0.774 5.092 4.320 -0.003 0.000 0.291 139 A C -1.440 176.497 177.584 0.588 0.000 1.096 139 A CA -0.484 51.804 52.037 0.419 0.000 0.684 139 A CB 1.831 20.963 19.000 0.220 0.000 1.282 139 A HN 0.309 nan 8.150 nan 0.000 0.412 140 V N 1.226 121.487 119.914 0.578 0.000 2.417 140 V HA 0.683 4.801 4.120 -0.003 0.000 0.291 140 V C -0.122 176.167 176.094 0.325 0.000 1.024 140 V CA -0.078 62.521 62.300 0.498 0.000 0.861 140 V CB 1.139 33.241 31.823 0.465 0.000 0.985 140 V HN 1.461 nan 8.190 nan 0.000 0.436 141 V N 2.111 122.212 119.914 0.312 0.000 3.206 141 V HA 1.022 5.141 4.120 -0.003 0.000 0.305 141 V C -0.543 175.718 176.094 0.277 0.000 1.257 141 V CA -0.571 61.875 62.300 0.242 0.000 1.057 141 V CB 2.201 34.154 31.823 0.217 0.000 1.075 141 V HN 0.949 nan 8.190 nan 0.000 0.443 142 S N 0.387 116.226 115.700 0.230 0.000 2.569 142 S HA 0.946 5.415 4.470 -0.003 0.000 0.280 142 S C -0.460 174.304 174.600 0.273 0.000 1.111 142 S CA 0.009 58.353 58.200 0.240 0.000 0.887 142 S CB 1.953 65.181 63.200 0.047 0.000 1.095 142 S HN 2.175 nan 8.310 nan 0.000 0.476 143 T N -0.946 113.823 114.554 0.358 0.000 2.906 143 T HA 0.859 5.207 4.350 -0.003 0.000 0.295 143 T C -0.070 174.779 174.700 0.247 0.000 1.075 143 T CA -0.717 61.559 62.100 0.294 0.000 1.005 143 T CB 1.253 70.337 68.868 0.361 0.000 1.136 143 T HN 1.369 nan 8.240 nan 0.000 0.498 144 A N 2.210 125.133 122.820 0.172 0.000 2.316 144 A HA 0.688 5.007 4.320 -0.003 0.000 0.284 144 A C 0.935 178.641 177.584 0.203 0.000 1.115 144 A CA -0.520 51.588 52.037 0.118 0.000 0.812 144 A CB -0.511 18.524 19.000 0.059 0.000 1.064 144 A HN 1.043 nan 8.150 nan 0.000 0.489 145 N N 0.101 118.893 118.700 0.154 0.000 1.194 145 N HA -0.209 4.529 4.740 -0.003 0.000 0.131 145 N C 0.164 176.157 175.510 0.805 0.000 0.688 145 N CA 1.744 55.036 53.050 0.404 0.000 0.927 145 N CB -0.636 38.024 38.487 0.287 0.000 1.224 145 N HN 0.750 nan 8.380 nan 0.000 0.529 146 Q N 2.057 122.185 119.800 0.548 0.000 2.201 146 Q HA 0.249 4.587 4.340 -0.003 0.000 0.217 146 Q C -0.838 175.239 176.000 0.129 0.000 0.860 146 Q CA 0.092 56.085 55.803 0.316 0.000 0.984 146 Q CB -0.231 28.539 28.738 0.052 0.000 1.095 146 Q HN 0.394 nan 8.270 nan 0.000 0.477 147 D N 0.753 121.261 120.400 0.179 0.000 2.382 147 D HA 0.118 4.756 4.640 -0.003 0.000 0.240 147 D C -0.128 176.175 176.300 0.005 0.000 1.146 147 D CA 0.382 54.425 54.000 0.072 0.000 0.897 147 D CB 1.006 41.861 40.800 0.091 0.000 1.197 147 D HN -0.100 nan 8.370 nan 0.000 0.432 148 S N 0.229 115.840 115.700 -0.149 0.000 2.548 148 S HA 0.466 4.935 4.470 -0.003 0.000 0.286 148 S C -2.208 172.145 174.600 -0.413 0.000 1.098 148 S CA -1.691 56.262 58.200 -0.412 0.000 0.930 148 S CB 1.754 64.682 63.200 -0.453 0.000 1.070 148 S HN -0.022 nan 8.310 nan 0.000 0.480 149 P HA 0.029 nan 4.420 nan 0.000 0.223 149 P C 1.059 178.203 177.300 -0.261 0.000 1.144 149 P CA 0.786 63.647 63.100 -0.399 0.000 0.783 149 P CB 0.061 31.461 31.700 -0.499 0.000 0.771 150 L N -2.132 118.913 121.223 -0.297 0.000 2.362 150 L HA -0.046 4.293 4.340 -0.003 0.000 0.219 150 L C 2.101 178.905 176.870 -0.110 0.000 1.134 150 L CA 1.036 55.777 54.840 -0.165 0.000 0.807 150 L CB -0.645 41.313 42.059 -0.167 0.000 0.927 150 L HN 0.057 nan 8.230 nan 0.000 0.447 151 M N -0.772 118.753 119.600 -0.126 0.000 2.562 151 M HA 0.145 4.624 4.480 -0.003 0.000 0.257 151 M C 0.966 177.235 176.300 -0.053 0.000 1.099 151 M CA 0.565 55.818 55.300 -0.078 0.000 1.099 151 M CB -0.017 32.538 32.600 -0.075 0.000 1.427 151 M HN 0.312 nan 8.290 nan 0.000 0.489 152 G N 0.252 109.017 108.800 -0.059 0.000 2.663 152 G HA2 -0.146 3.813 3.960 -0.003 0.000 0.686 152 G HA3 -0.146 3.813 3.960 -0.003 0.000 0.686 152 G C 0.018 174.902 174.900 -0.027 0.000 1.288 152 G CA -0.667 44.412 45.100 -0.034 0.000 0.836 152 G HN 0.222 nan 8.290 nan 0.000 0.584 153 E N 0.040 120.232 120.200 -0.013 0.000 2.051 153 E HA -0.168 4.181 4.350 -0.003 0.000 0.192 153 E C 3.017 179.617 176.600 -0.000 0.000 0.991 153 E CA 2.007 58.405 56.400 -0.004 0.000 0.799 153 E CB -0.538 29.165 29.700 0.004 0.000 0.748 153 E HN 1.037 nan 8.360 nan 0.000 0.449 154 A N 1.178 123.997 122.820 -0.000 0.000 1.892 154 A HA -0.198 4.121 4.320 -0.003 0.000 0.218 154 A C 2.316 179.901 177.584 0.002 0.000 1.188 154 A CA 1.536 53.574 52.037 0.002 0.000 0.631 154 A CB -0.620 18.381 19.000 0.002 0.000 0.822 154 A HN 0.180 nan 8.150 nan 0.000 0.447 155 I N -0.425 120.143 120.570 -0.003 0.000 2.296 155 I HA -0.135 4.033 4.170 -0.003 0.000 0.242 155 I C 2.759 178.878 176.117 0.003 0.000 1.087 155 I CA 1.491 62.790 61.300 -0.002 0.000 1.393 155 I CB -0.174 37.820 38.000 -0.010 0.000 1.093 155 I HN 0.491 nan 8.210 nan 0.000 0.421 156 S N 0.033 115.730 115.700 -0.006 0.000 2.486 156 S HA 0.170 4.638 4.470 -0.003 0.000 0.220 156 S C 1.680 176.291 174.600 0.019 0.000 1.011 156 S CA 0.514 58.716 58.200 0.004 0.000 0.921 156 S CB 0.551 63.732 63.200 -0.031 0.000 0.785 156 S HN 0.599 nan 8.310 nan 0.000 0.517 157 G N 0.540 109.347 108.800 0.012 0.000 2.143 157 G HA2 0.122 4.081 3.960 -0.003 0.000 0.249 157 G HA3 0.122 4.081 3.960 -0.003 0.000 0.249 157 G C 0.126 175.040 174.900 0.024 0.000 0.981 157 G CA -0.056 45.057 45.100 0.022 0.000 0.665 157 G HN 1.494 nan 8.290 nan 0.000 0.528 158 A N -1.404 121.420 122.820 0.006 0.000 2.588 158 A HA 1.091 5.409 4.320 -0.003 0.000 0.290 158 A C -0.058 177.508 177.584 -0.030 0.000 1.136 158 A CA 0.577 52.616 52.037 0.002 0.000 0.681 158 A CB 1.225 20.231 19.000 0.009 0.000 1.282 158 A HN 2.087 nan 8.150 nan 0.000 0.421 159 S N -1.384 114.300 115.700 -0.026 0.000 2.643 159 S HA 0.947 5.416 4.470 -0.003 0.000 0.270 159 S C -0.082 174.508 174.600 -0.017 0.000 1.166 159 S CA 0.183 58.361 58.200 -0.035 0.000 0.815 159 S CB 0.780 63.975 63.200 -0.008 0.000 1.139 159 S HN 2.927 nan 8.310 nan 0.000 0.472 160 G N -0.125 108.675 108.800 0.001 0.000 2.497 160 G HA2 0.281 4.239 3.960 -0.003 0.000 0.686 160 G HA3 0.281 4.239 3.960 -0.003 0.000 0.686 160 G C -1.239 173.702 174.900 0.068 0.000 1.288 160 G CA -0.626 44.508 45.100 0.058 0.000 0.899 160 G HN 1.569 nan 8.290 nan 0.000 0.608 161 F N 2.440 122.381 119.950 -0.015 0.000 2.424 161 F HA 0.629 5.155 4.527 -0.002 0.000 0.356 161 F C -1.831 173.977 175.800 0.013 0.000 1.110 161 F CA -2.454 55.533 58.000 -0.021 0.000 1.161 161 F CB 1.422 40.429 39.000 0.012 0.000 1.115 161 F HN 0.271 nan 8.300 nan 0.000 0.507 162 P HA 0.036 nan 4.420 nan 0.000 0.267 162 P C 0.371 177.398 177.300 -0.455 0.000 1.209 162 P CA 0.142 62.973 63.100 -0.449 0.000 0.763 162 P CB 0.638 32.041 31.700 -0.495 0.000 0.816 163 I N 2.290 122.847 120.570 -0.023 0.000 2.810 163 I HA 0.222 4.391 4.170 -0.003 0.000 0.262 163 I C 0.973 177.173 176.117 0.138 0.000 1.131 163 I CA 1.386 62.744 61.300 0.096 0.000 1.453 163 I CB -0.370 37.760 38.000 0.217 0.000 1.161 163 I HN 0.386 nan 8.210 nan 0.000 0.444 164 M N 0.226 119.963 119.600 0.228 0.000 2.603 164 M HA 0.566 5.044 4.480 -0.003 0.000 0.275 164 M C -1.834 174.702 176.300 0.393 0.000 1.226 164 M CA -0.291 55.157 55.300 0.247 0.000 0.870 164 M CB 2.115 34.793 32.600 0.130 0.000 1.716 164 M HN 0.066 nan 8.290 nan 0.000 0.482 165 G N 2.039 111.049 108.800 0.349 0.000 2.720 165 G HA2 0.615 4.573 3.960 -0.003 0.000 0.295 165 G HA3 0.615 4.573 3.960 -0.003 0.000 0.295 165 G C -2.783 172.168 174.900 0.085 0.000 1.437 165 G CA -0.630 44.563 45.100 0.155 0.000 0.886 165 G HN 0.790 nan 8.290 nan 0.000 0.509 166 L N 0.878 121.943 121.223 -0.262 0.000 2.356 166 L HA 0.677 5.016 4.340 -0.003 0.000 0.277 166 L C -0.955 175.328 176.870 -0.979 0.000 0.996 166 L CA -0.810 53.628 54.840 -0.669 0.000 0.822 166 L CB 1.994 43.443 42.059 -1.016 0.000 1.256 166 L HN 0.485 nan 8.230 nan 0.000 0.413 167 D N 3.206 122.664 120.400 -1.569 0.000 2.325 167 D HA 0.237 4.875 4.640 -0.003 0.000 0.251 167 D C 0.524 176.305 176.300 -0.865 0.000 1.196 167 D CA 0.028 52.782 54.000 -2.077 0.000 0.866 167 D CB 1.231 40.601 40.800 -2.384 0.000 1.101 167 D HN 0.396 nan 8.370 nan 0.000 0.476 168 V N 1.525 121.039 119.914 -0.667 0.000 3.121 168 V HA 0.416 4.534 4.120 -0.003 0.000 0.344 168 V C 0.062 176.057 176.094 -0.164 0.000 1.390 168 V CA -0.996 61.160 62.300 -0.239 0.000 1.177 168 V CB -1.150 30.529 31.823 -0.240 0.000 1.163 168 V HN 0.281 nan 8.190 nan 0.000 0.484 169 W N 1.436 122.337 121.300 -0.665 0.000 2.170 169 W HA 0.373 5.031 4.660 -0.003 0.000 0.336 169 W C 1.561 177.541 176.519 -0.899 0.000 1.283 169 W CA -0.066 56.820 57.345 -0.765 0.000 1.224 169 W CB 0.528 29.294 29.460 -1.156 0.000 1.132 169 W HN 0.265 nan 8.180 nan 0.000 0.571 170 E N 0.347 120.152 120.200 -0.660 0.000 2.204 170 E HA -0.259 4.089 4.350 -0.003 0.000 0.195 170 E C 1.895 178.008 176.600 -0.811 0.000 0.990 170 E CA 1.432 57.226 56.400 -1.011 0.000 0.821 170 E CB -0.233 29.060 29.700 -0.678 0.000 0.750 170 E HN 0.650 nan 8.360 nan 0.000 0.477 171 H N -0.712 118.088 119.070 -0.450 0.000 2.518 171 H HA 0.123 4.677 4.556 -0.003 0.000 0.289 171 H C 1.796 176.792 175.328 -0.553 0.000 1.051 171 H CA 0.716 56.509 56.048 -0.426 0.000 1.280 171 H CB 0.028 29.495 29.762 -0.492 0.000 1.380 171 H HN 0.117 nan 8.280 nan 0.000 0.566 172 A N 0.962 123.499 122.820 -0.472 0.000 2.123 172 A HA -0.036 4.282 4.320 -0.003 0.000 0.214 172 A C 1.319 178.635 177.584 -0.447 0.000 1.152 172 A CA 0.737 52.533 52.037 -0.402 0.000 0.728 172 A CB -0.475 18.318 19.000 -0.346 0.000 0.814 172 A HN 0.754 nan 8.150 nan 0.000 0.464 173 Y N -7.131 112.850 120.300 -0.532 0.000 2.729 173 Y HA 0.395 4.944 4.550 -0.002 0.000 0.266 173 Y C 1.232 177.084 175.900 -0.081 0.000 1.064 173 Y CA -0.899 56.920 58.100 -0.469 0.000 1.251 173 Y CB -0.424 37.275 38.460 -1.270 0.000 1.379 173 Y HN 0.007 nan 8.280 nan 0.000 0.569 174 Y N 1.539 121.606 120.300 -0.389 0.000 2.242 174 Y HA -0.080 4.468 4.550 -0.003 0.000 0.291 174 Y C 2.047 177.909 175.900 -0.063 0.000 1.137 174 Y CA 1.912 59.896 58.100 -0.192 0.000 1.181 174 Y CB -0.111 38.179 38.460 -0.284 0.000 0.989 174 Y HN 0.222 nan 8.280 nan 0.000 0.527 175 L N -0.101 121.123 121.223 0.002 0.000 2.079 175 L HA -0.267 4.071 4.340 -0.003 0.000 0.210 175 L C 2.451 179.249 176.870 -0.120 0.000 1.081 175 L CA 2.042 56.862 54.840 -0.033 0.000 0.752 175 L CB -0.404 41.652 42.059 -0.005 0.000 0.896 175 L HN 0.154 nan 8.230 nan 0.000 0.433 176 K N -0.613 119.684 120.400 -0.172 0.000 2.244 176 K HA 0.005 4.324 4.320 -0.003 0.000 0.200 176 K C 1.704 177.991 176.600 -0.523 0.000 1.052 176 K CA 0.541 56.597 56.287 -0.384 0.000 0.980 176 K CB 0.247 32.407 32.500 -0.568 0.000 0.838 176 K HN 0.098 nan 8.250 nan 0.000 0.481 177 F N 1.379 121.288 119.950 -0.069 0.000 2.731 177 F HA 0.203 4.728 4.527 -0.003 0.000 0.298 177 F C 0.699 176.376 175.800 -0.205 0.000 1.106 177 F CA -0.434 57.526 58.000 -0.068 0.000 1.329 177 F CB 0.257 39.267 39.000 0.017 0.000 1.100 177 F HN -0.020 nan 8.300 nan 0.000 0.592 178 Q N 0.728 120.310 119.800 -0.364 0.000 1.669 178 Q HA -0.355 3.983 4.340 -0.003 0.000 0.383 178 Q C 1.558 177.243 176.000 -0.525 0.000 0.879 178 Q CA 1.939 57.071 55.803 -1.119 0.000 0.787 178 Q CB -1.319 27.039 28.738 -0.633 0.000 3.896 178 Q HN 0.426 nan 8.270 nan 0.000 0.687 179 N N 0.869 119.468 118.700 -0.168 0.000 2.459 179 N HA -0.130 4.609 4.740 -0.003 0.000 0.181 179 N C -0.012 175.555 175.510 0.094 0.000 1.046 179 N CA 1.078 54.219 53.050 0.151 0.000 0.904 179 N CB -0.151 38.410 38.487 0.124 0.000 0.964 179 N HN 0.361 nan 8.380 nan 0.000 0.444 180 R N 1.637 122.164 120.500 0.046 0.000 4.559 180 R HA 0.112 4.450 4.340 -0.003 0.000 0.177 180 R C 1.416 177.629 176.300 -0.145 0.000 1.875 180 R CA -0.180 55.924 56.100 0.007 0.000 1.509 180 R CB -0.117 30.231 30.300 0.080 0.000 1.395 180 R HN 0.308 nan 8.270 nan 0.000 0.830 181 R N 1.627 121.941 120.500 -0.311 0.000 2.105 181 R HA -0.119 4.219 4.340 -0.003 0.000 0.239 181 R C -0.873 175.169 176.300 -0.430 0.000 1.135 181 R CA 1.385 57.062 56.100 -0.705 0.000 0.967 181 R CB -0.551 29.358 30.300 -0.652 0.000 0.861 181 R HN 0.235 nan 8.270 nan 0.000 0.442 182 P HA -0.126 nan 4.420 nan 0.000 0.216 182 P C 0.297 177.493 177.300 -0.174 0.000 1.150 182 P CA 1.358 64.351 63.100 -0.179 0.000 0.837 182 P CB -0.032 31.611 31.700 -0.094 0.000 0.786 183 D N -2.008 118.300 120.400 -0.152 0.000 2.178 183 D HA -0.170 4.469 4.640 -0.003 0.000 0.202 183 D C 1.815 177.902 176.300 -0.355 0.000 0.974 183 D CA 1.030 54.975 54.000 -0.090 0.000 0.841 183 D CB -0.749 40.134 40.800 0.140 0.000 0.953 183 D HN 0.227 nan 8.370 nan 0.000 0.478 184 Y N 1.704 121.428 120.300 -0.960 0.000 2.200 184 Y HA -0.110 4.439 4.550 -0.002 0.000 0.290 184 Y C 2.123 177.709 175.900 -0.523 0.000 1.137 184 Y CA 1.064 58.387 58.100 -1.295 0.000 1.163 184 Y CB -0.422 37.224 38.460 -1.357 0.000 0.988 184 Y HN -0.126 nan 8.280 nan 0.000 0.518 185 I N 0.081 120.314 120.570 -0.563 0.000 2.226 185 I HA -0.288 3.880 4.170 -0.003 0.000 0.245 185 I C 2.255 178.103 176.117 -0.449 0.000 1.100 185 I CA 1.216 62.192 61.300 -0.540 0.000 1.374 185 I CB -0.410 37.358 38.000 -0.386 0.000 1.057 185 I HN 0.096 nan 8.210 nan 0.000 0.413 186 K N 0.677 120.927 120.400 -0.249 0.000 2.097 186 K HA -0.133 4.185 4.320 -0.003 0.000 0.206 186 K C 1.930 178.502 176.600 -0.046 0.000 1.049 186 K CA 1.139 57.386 56.287 -0.067 0.000 0.933 186 K CB -0.330 32.199 32.500 0.048 0.000 0.717 186 K HN 0.300 nan 8.250 nan 0.000 0.442 187 E N 0.189 120.363 120.200 -0.044 0.000 2.204 187 E HA -0.137 4.211 4.350 -0.003 0.000 0.194 187 E C 1.759 178.287 176.600 -0.120 0.000 0.989 187 E CA 0.393 56.827 56.400 0.057 0.000 0.824 187 E CB -0.331 29.577 29.700 0.348 0.000 0.756 187 E HN 0.220 nan 8.360 nan 0.000 0.477 188 F N 0.272 119.999 119.950 -0.371 0.000 2.154 188 F HA -0.209 4.316 4.527 -0.003 0.000 0.301 188 F C 1.769 177.308 175.800 -0.436 0.000 1.087 188 F CA 1.357 59.056 58.000 -0.501 0.000 1.274 188 F CB -0.627 37.998 39.000 -0.625 0.000 1.009 188 F HN 0.039 nan 8.300 nan 0.000 0.485 189 W N 0.460 121.556 121.300 -0.340 0.000 2.387 189 W HA -0.203 4.456 4.660 -0.002 0.000 0.272 189 W C 1.892 178.167 176.519 -0.406 0.000 1.224 189 W CA 0.459 57.584 57.345 -0.366 0.000 1.210 189 W CB -0.396 28.989 29.460 -0.124 0.000 1.125 189 W HN -0.009 nan 8.180 nan 0.000 0.572 190 N N -0.109 118.408 118.700 -0.304 0.000 2.422 190 N HA -0.057 4.682 4.740 -0.003 0.000 0.181 190 N C 1.421 176.594 175.510 -0.562 0.000 1.080 190 N CA 1.456 54.200 53.050 -0.509 0.000 0.893 190 N CB 0.219 38.044 38.487 -1.102 0.000 0.973 190 N HN 0.220 nan 8.380 nan 0.000 0.456 191 V N -2.990 116.534 119.914 -0.650 0.000 3.502 191 V HA 0.285 4.404 4.120 -0.003 0.000 0.288 191 V C 0.775 176.476 176.094 -0.655 0.000 1.461 191 V CA -0.372 61.559 62.300 -0.615 0.000 1.029 191 V CB 0.051 31.416 31.823 -0.764 0.000 0.843 191 V HN -0.145 nan 8.190 nan 0.000 0.438 192 V N 3.592 122.941 119.914 -0.941 0.000 2.485 192 V HA 0.266 4.385 4.120 -0.003 0.000 0.287 192 V C 0.499 176.107 176.094 -0.809 0.000 1.022 192 V CA 0.244 61.902 62.300 -1.070 0.000 1.067 192 V CB 0.512 31.341 31.823 -1.657 0.000 0.967 192 V HN 0.650 nan 8.190 nan 0.000 0.479 193 N N 6.726 125.136 118.700 -0.484 0.000 2.466 193 N HA 0.074 4.812 4.740 -0.003 0.000 0.263 193 N C 0.523 175.909 175.510 -0.206 0.000 1.178 193 N CA 0.195 53.093 53.050 -0.254 0.000 0.983 193 N CB 0.048 38.483 38.487 -0.086 0.000 1.331 193 N HN 0.842 nan 8.380 nan 0.000 0.500 194 W N 1.621 122.888 121.300 -0.054 0.000 2.465 194 W HA -0.047 4.612 4.660 -0.002 0.000 0.268 194 W C 1.432 177.946 176.519 -0.008 0.000 1.242 194 W CA -0.267 57.053 57.345 -0.041 0.000 1.248 194 W CB 0.375 29.794 29.460 -0.068 0.000 1.118 194 W HN 0.415 nan 8.180 nan 0.000 0.587 195 D N 0.187 120.703 120.400 0.194 0.000 2.117 195 D HA -0.193 4.445 4.640 -0.003 0.000 0.198 195 D C 1.847 178.227 176.300 0.132 0.000 0.982 195 D CA 1.515 55.600 54.000 0.142 0.000 0.828 195 D CB -0.496 40.363 40.800 0.098 0.000 0.967 195 D HN 0.134 nan 8.370 nan 0.000 0.464 196 E N 0.842 121.107 120.200 0.109 0.000 2.152 196 E HA -0.010 4.338 4.350 -0.003 0.000 0.192 196 E C 1.822 178.506 176.600 0.140 0.000 0.983 196 E CA 1.094 57.559 56.400 0.108 0.000 0.818 196 E CB -0.244 29.506 29.700 0.083 0.000 0.758 196 E HN 0.141 nan 8.360 nan 0.000 0.467 197 A N 0.621 123.529 122.820 0.148 0.000 1.930 197 A HA 0.034 4.353 4.320 -0.003 0.000 0.217 197 A C 2.393 180.131 177.584 0.257 0.000 1.175 197 A CA 1.751 53.905 52.037 0.194 0.000 0.627 197 A CB -0.815 18.314 19.000 0.215 0.000 0.815 197 A HN 0.358 nan 8.150 nan 0.000 0.443 198 A N -0.163 122.804 122.820 0.246 0.000 1.930 198 A HA 0.239 4.557 4.320 -0.003 0.000 0.217 198 A C 2.465 180.199 177.584 0.250 0.000 1.175 198 A CA 1.798 53.984 52.037 0.249 0.000 0.627 198 A CB -0.886 18.223 19.000 0.182 0.000 0.815 198 A HN 0.951 nan 8.150 nan 0.000 0.443 199 A N 0.104 123.039 122.820 0.193 0.000 1.877 199 A HA -0.162 4.156 4.320 -0.003 0.000 0.216 199 A C 2.238 179.936 177.584 0.189 0.000 1.186 199 A CA 1.528 53.660 52.037 0.158 0.000 0.620 199 A CB -0.467 18.609 19.000 0.127 0.000 0.822 199 A HN 0.542 nan 8.150 nan 0.000 0.443 200 R N -2.025 118.622 120.500 0.245 0.000 2.096 200 R HA -0.099 4.240 4.340 -0.003 0.000 0.235 200 R C 1.966 178.505 176.300 0.398 0.000 1.127 200 R CA 1.493 57.802 56.100 0.348 0.000 0.968 200 R CB -0.472 30.030 30.300 0.337 0.000 0.861 200 R HN 0.571 nan 8.270 nan 0.000 0.440 201 F N 1.417 121.491 119.950 0.206 0.000 2.186 201 F HA -0.083 4.442 4.527 -0.003 0.000 0.299 201 F C 2.171 178.035 175.800 0.107 0.000 1.090 201 F CA 1.068 59.170 58.000 0.169 0.000 1.307 201 F CB -0.298 38.778 39.000 0.127 0.000 1.019 201 F HN -0.036 nan 8.300 nan 0.000 0.489 202 A N 0.179 123.008 122.820 0.015 0.000 1.897 202 A HA 0.064 4.383 4.320 -0.003 0.000 0.215 202 A C 2.404 179.915 177.584 -0.123 0.000 1.181 202 A CA 1.469 53.443 52.037 -0.105 0.000 0.620 202 A CB -1.465 17.543 19.000 0.014 0.000 0.821 202 A HN 0.425 nan 8.150 nan 0.000 0.443 203 A N -1.198 121.594 122.820 -0.047 0.000 1.930 203 A HA -0.006 4.312 4.320 -0.003 0.000 0.217 203 A C 1.451 178.924 177.584 -0.185 0.000 1.175 203 A CA 1.693 53.682 52.037 -0.080 0.000 0.627 203 A CB -0.384 18.604 19.000 -0.020 0.000 0.815 203 A HN 0.529 nan 8.150 nan 0.000 0.443 204 K N -2.344 117.935 120.400 -0.202 0.000 3.445 204 K HA -0.230 4.088 4.320 -0.003 0.000 0.316 204 K C -0.134 176.038 176.600 -0.715 0.000 1.278 204 K CA 1.888 57.979 56.287 -0.327 0.000 0.976 204 K CB -1.088 31.253 32.500 -0.265 0.000 1.238 204 K HN 0.650 nan 8.250 nan 0.000 0.430 205 K N 0.000 119.945 120.400 -0.759 0.000 2.780 205 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 205 K CA 0.000 55.798 56.287 -0.815 0.000 0.838 205 K CB 0.000 32.284 32.500 -0.361 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543