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 1ix9_1_A 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 HAYFLKFQNR 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 0.000 174.654 174.600 0.091 0.000 1.055 1 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 1 S CB 0.000 63.167 63.200 -0.054 0.000 0.593 2 Y N 1.982 122.302 120.300 0.034 0.000 2.326 2 Y HA 0.648 5.202 4.550 0.007 0.000 0.333 2 Y C 1.477 177.352 175.900 -0.041 0.000 1.240 2 Y CA -0.104 58.010 58.100 0.023 0.000 1.365 2 Y CB 0.838 39.243 38.460 -0.092 0.000 1.289 2 Y HN 0.997 nan 8.280 nan 0.000 0.548 3 T N -0.372 114.274 114.554 0.153 0.000 2.906 3 T HA 0.514 4.868 4.350 0.007 0.000 0.295 3 T C -0.997 173.696 174.700 -0.012 0.000 1.075 3 T CA -1.075 61.050 62.100 0.043 0.000 1.005 3 T CB 1.572 70.480 68.868 0.066 0.000 1.136 3 T HN 0.417 nan 8.240 nan 0.000 0.498 4 L N 4.024 125.189 121.223 -0.097 0.000 2.500 4 L HA 0.384 4.728 4.340 0.007 0.000 0.272 4 L C -1.969 174.903 176.870 0.004 0.000 1.149 4 L CA -1.258 53.474 54.840 -0.181 0.000 0.897 4 L CB -0.115 41.771 42.059 -0.288 0.000 1.178 4 L HN 0.538 nan 8.230 nan 0.000 0.473 5 P HA 0.176 nan 4.420 nan 0.000 0.275 5 P C -0.862 176.555 177.300 0.196 0.000 1.228 5 P CA -0.485 62.731 63.100 0.194 0.000 0.786 5 P CB 0.839 32.711 31.700 0.286 0.000 0.927 6 S N 2.386 118.140 115.700 0.089 0.000 2.579 6 S HA 0.271 4.745 4.470 0.007 0.000 0.275 6 S C 0.508 175.038 174.600 -0.116 0.000 1.345 6 S CA -0.673 57.524 58.200 -0.005 0.000 1.031 6 S CB 0.050 63.232 63.200 -0.029 0.000 0.892 6 S HN 0.331 nan 8.310 nan 0.000 0.529 7 L N 1.523 122.552 121.223 -0.324 0.000 2.416 7 L HA 0.377 4.721 4.340 0.007 0.000 0.262 7 L C -1.484 175.091 176.870 -0.492 0.000 1.093 7 L CA -2.198 52.320 54.840 -0.538 0.000 0.801 7 L CB 0.530 42.070 42.059 -0.865 0.000 1.191 7 L HN 0.517 nan 8.230 nan 0.000 0.459 8 P HA 0.067 nan 4.420 nan 0.000 0.253 8 P C -1.436 175.666 177.300 -0.329 0.000 1.260 8 P CA 0.535 63.379 63.100 -0.427 0.000 0.800 8 P CB 0.045 31.591 31.700 -0.257 0.000 1.162 9 Y N -4.044 116.196 120.300 -0.101 0.000 2.702 9 Y HA 0.684 5.237 4.550 0.006 0.000 0.336 9 Y C -0.635 175.149 175.900 -0.193 0.000 1.203 9 Y CA -2.829 55.210 58.100 -0.102 0.000 1.072 9 Y CB -0.022 38.406 38.460 -0.054 0.000 1.327 9 Y HN -0.170 nan 8.280 nan 0.000 0.456 10 A N 0.350 123.213 122.820 0.071 0.000 2.366 10 A HA 0.368 4.692 4.320 0.007 0.000 0.249 10 A C -0.085 177.537 177.584 0.064 0.000 1.084 10 A CA -0.286 51.711 52.037 -0.067 0.000 0.794 10 A CB -0.222 18.760 19.000 -0.029 0.000 1.034 10 A HN 0.806 nan 8.150 nan 0.000 0.491 11 Y N 0.374 120.730 120.300 0.095 0.000 2.403 11 Y HA -0.154 4.397 4.550 0.001 0.000 0.291 11 Y C 1.835 177.783 175.900 0.081 0.000 1.143 11 Y CA 1.747 59.903 58.100 0.093 0.000 1.257 11 Y CB -0.315 38.184 38.460 0.065 0.000 0.984 11 Y HN 0.767 nan 8.280 nan 0.000 0.550 12 D N -1.211 119.302 120.400 0.190 0.000 2.328 12 D HA 0.117 4.761 4.640 0.007 0.000 0.221 12 D C 1.698 178.027 176.300 0.047 0.000 1.072 12 D CA 0.667 54.735 54.000 0.113 0.000 0.850 12 D CB -0.425 40.428 40.800 0.088 0.000 0.922 12 D HN 0.175 nan 8.370 nan 0.000 0.516 13 A N 0.324 123.149 122.820 0.008 0.000 2.119 13 A HA 0.111 4.435 4.320 0.007 0.000 0.217 13 A C 1.994 179.505 177.584 -0.122 0.000 1.153 13 A CA 0.387 52.385 52.037 -0.065 0.000 0.692 13 A CB -0.453 18.493 19.000 -0.090 0.000 0.799 13 A HN 0.332 nan 8.150 nan 0.000 0.458 14 L N -0.207 120.949 121.223 -0.111 0.000 2.640 14 L HA 0.131 4.475 4.340 0.007 0.000 0.230 14 L C 0.048 176.936 176.870 0.029 0.000 1.123 14 L CA -0.336 54.460 54.840 -0.073 0.000 0.900 14 L CB -0.109 41.891 42.059 -0.097 0.000 1.146 14 L HN 0.207 nan 8.230 nan 0.000 0.484 15 E N 2.340 122.544 120.200 0.006 0.000 2.415 15 E HA 0.032 4.386 4.350 0.007 0.000 0.262 15 E C -1.653 174.825 176.600 -0.202 0.000 1.038 15 E CA -1.191 55.182 56.400 -0.046 0.000 0.921 15 E CB 0.681 30.370 29.700 -0.017 0.000 0.950 15 E HN 0.007 nan 8.360 nan 0.000 0.438 16 P HA 0.084 nan 4.420 nan 0.000 0.254 16 P C 0.303 177.463 177.300 -0.234 0.000 1.494 16 P CA 0.314 63.246 63.100 -0.280 0.000 0.961 16 P CB 0.304 31.856 31.700 -0.246 0.000 1.493 17 H N -0.505 118.642 119.070 0.127 0.000 2.316 17 H HA 0.185 4.748 4.556 0.011 0.000 0.314 17 H C 0.370 176.022 175.328 0.540 0.000 1.057 17 H CA 0.608 56.787 56.048 0.219 0.000 1.402 17 H CB -0.355 29.408 29.762 0.003 0.000 1.443 17 H HN 0.086 nan 8.280 nan 0.000 0.559 18 F N 3.333 123.470 119.950 0.313 0.000 2.436 18 F HA 0.171 4.700 4.527 0.004 0.000 0.340 18 F C 0.477 176.409 175.800 0.220 0.000 1.113 18 F CA -2.112 56.094 58.000 0.343 0.000 1.022 18 F CB 0.894 40.098 39.000 0.339 0.000 1.128 18 F HN 0.117 nan 8.300 nan 0.000 0.466 19 D N 2.951 123.561 120.400 0.350 0.000 2.345 19 D HA 0.060 4.704 4.640 0.007 0.000 0.247 19 D C 0.703 177.118 176.300 0.192 0.000 1.108 19 D CA -0.346 53.767 54.000 0.188 0.000 0.894 19 D CB 1.504 42.356 40.800 0.087 0.000 1.203 19 D HN 0.716 nan 8.370 nan 0.000 0.430 20 K N 1.449 121.936 120.400 0.145 0.000 2.211 20 K HA -0.257 4.067 4.320 0.007 0.000 0.203 20 K C 1.711 178.366 176.600 0.092 0.000 1.050 20 K CA 0.834 57.211 56.287 0.150 0.000 0.945 20 K CB -0.101 32.481 32.500 0.137 0.000 0.732 20 K HN 0.294 nan 8.250 nan 0.000 0.451 21 Q N 1.592 121.431 119.800 0.065 0.000 2.050 21 Q HA -0.095 4.249 4.340 0.007 0.000 0.202 21 Q C 1.814 177.834 176.000 0.033 0.000 0.980 21 Q CA 2.459 58.279 55.803 0.028 0.000 0.840 21 Q CB -0.562 28.192 28.738 0.027 0.000 0.898 21 Q HN 0.387 nan 8.270 nan 0.000 0.424 22 T N 0.847 115.452 114.554 0.085 0.000 2.708 22 T HA -0.147 4.207 4.350 0.007 0.000 0.266 22 T C 1.671 176.494 174.700 0.205 0.000 1.037 22 T CA 1.582 63.757 62.100 0.126 0.000 1.146 22 T CB -0.169 68.777 68.868 0.130 0.000 0.865 22 T HN 0.241 nan 8.240 nan 0.000 0.435 23 M N 1.085 120.821 119.600 0.227 0.000 2.082 23 M HA -0.136 4.348 4.480 0.007 0.000 0.258 23 M C 2.334 178.595 176.300 -0.065 0.000 1.069 23 M CA 1.644 57.101 55.300 0.262 0.000 1.102 23 M CB -1.153 31.638 32.600 0.318 0.000 1.336 23 M HN 0.399 nan 8.290 nan 0.000 0.404 24 E N 0.452 120.386 120.200 -0.444 0.000 2.047 24 E HA -0.155 4.199 4.350 0.007 0.000 0.191 24 E C 2.048 178.473 176.600 -0.291 0.000 0.987 24 E CA 1.087 56.916 56.400 -0.951 0.000 0.799 24 E CB -0.035 29.154 29.700 -0.853 0.000 0.752 24 E HN 0.484 nan 8.360 nan 0.000 0.449 25 I N 0.284 120.816 120.570 -0.063 0.000 2.179 25 I HA -0.301 3.873 4.170 0.007 0.000 0.242 25 I C 2.607 178.884 176.117 0.267 0.000 1.088 25 I CA 1.641 62.988 61.300 0.078 0.000 1.357 25 I CB -0.506 37.557 38.000 0.105 0.000 1.051 25 I HN 0.316 nan 8.210 nan 0.000 0.409 26 H N -0.392 118.806 119.070 0.214 0.000 2.352 26 H HA -0.252 4.307 4.556 0.005 0.000 0.299 26 H C 2.440 178.077 175.328 0.515 0.000 1.097 26 H CA 1.812 58.073 56.048 0.356 0.000 1.311 26 H CB 0.082 30.150 29.762 0.511 0.000 1.377 26 H HN 0.414 nan 8.280 nan 0.000 0.504 27 H N -0.395 118.864 119.070 0.314 0.000 2.284 27 H HA -0.100 4.460 4.556 0.006 0.000 0.304 27 H C 2.247 177.661 175.328 0.142 0.000 1.069 27 H CA 1.890 58.044 56.048 0.177 0.000 1.327 27 H CB 0.051 29.723 29.762 -0.150 0.000 1.387 27 H HN 0.498 nan 8.280 nan 0.000 0.498 28 T N -1.850 112.698 114.554 -0.011 0.000 3.055 28 T HA 0.058 4.412 4.350 0.007 0.000 0.265 28 T C 1.668 176.304 174.700 -0.107 0.000 1.111 28 T CA 0.647 62.665 62.100 -0.137 0.000 1.118 28 T CB 0.246 69.075 68.868 -0.065 0.000 0.909 28 T HN 0.271 nan 8.240 nan 0.000 0.501 29 K N -0.324 120.041 120.400 -0.058 0.000 2.324 29 K HA 0.261 4.585 4.320 0.007 0.000 0.222 29 K C 2.225 178.664 176.600 -0.268 0.000 1.107 29 K CA 0.316 56.494 56.287 -0.181 0.000 0.873 29 K CB -0.058 32.305 32.500 -0.228 0.000 1.270 29 K HN 0.245 nan 8.250 nan 0.000 0.456 30 H N 0.065 119.034 119.070 -0.168 0.000 2.293 30 H HA -0.102 4.457 4.556 0.006 0.000 0.300 30 H C 2.061 177.189 175.328 -0.334 0.000 1.082 30 H CA 2.065 57.899 56.048 -0.357 0.000 1.308 30 H CB -0.346 29.130 29.762 -0.476 0.000 1.375 30 H HN 0.325 nan 8.280 nan 0.000 0.495 31 H N -0.140 118.897 119.070 -0.054 0.000 2.353 31 H HA -0.196 4.364 4.556 0.006 0.000 0.300 31 H C 2.291 177.615 175.328 -0.007 0.000 1.090 31 H CA 1.085 57.149 56.048 0.026 0.000 1.327 31 H CB 0.333 30.295 29.762 0.333 0.000 1.383 31 H HN 0.250 nan 8.280 nan 0.000 0.508 32 Q N 0.284 120.065 119.800 -0.032 0.000 2.096 32 Q HA -0.131 4.213 4.340 0.007 0.000 0.204 32 Q C 2.221 178.150 176.000 -0.119 0.000 0.982 32 Q CA 2.452 58.173 55.803 -0.138 0.000 0.850 32 Q CB -0.395 28.242 28.738 -0.169 0.000 0.901 32 Q HN 0.380 nan 8.270 nan 0.000 0.422 33 T N -0.164 114.270 114.554 -0.201 0.000 2.746 33 T HA -0.142 4.212 4.350 0.007 0.000 0.267 33 T C 1.129 175.737 174.700 -0.154 0.000 1.039 33 T CA 1.458 63.416 62.100 -0.236 0.000 1.142 33 T CB -0.422 68.220 68.868 -0.376 0.000 0.866 33 T HN 0.338 nan 8.240 nan 0.000 0.444 34 Y N 1.084 121.397 120.300 0.020 0.000 2.181 34 Y HA -0.082 4.472 4.550 0.006 0.000 0.288 34 Y C 2.582 178.529 175.900 0.079 0.000 1.146 34 Y CA -0.166 57.978 58.100 0.073 0.000 1.164 34 Y CB -1.266 37.267 38.460 0.122 0.000 0.982 34 Y HN 0.007 nan 8.280 nan 0.000 0.515 35 V N 0.620 120.629 119.914 0.158 0.000 2.287 35 V HA -0.330 3.794 4.120 0.007 0.000 0.248 35 V C 2.034 178.154 176.094 0.044 0.000 1.053 35 V CA 2.178 64.476 62.300 -0.004 0.000 1.027 35 V CB -0.624 31.089 31.823 -0.183 0.000 0.646 35 V HN 0.430 nan 8.190 nan 0.000 0.447 36 N N 0.654 119.357 118.700 0.005 0.000 2.084 36 N HA -0.123 4.621 4.740 0.007 0.000 0.190 36 N C 1.656 177.177 175.510 0.018 0.000 1.030 36 N CA 1.453 54.497 53.050 -0.009 0.000 0.849 36 N CB -0.616 37.847 38.487 -0.041 0.000 1.012 36 N HN 0.454 nan 8.380 nan 0.000 0.423 37 N N 0.839 119.566 118.700 0.045 0.000 2.270 37 N HA 0.008 4.752 4.740 0.007 0.000 0.181 37 N C 1.573 177.135 175.510 0.087 0.000 1.016 37 N CA 0.903 53.991 53.050 0.062 0.000 0.870 37 N CB -0.339 38.196 38.487 0.079 0.000 0.979 37 N HN 0.225 nan 8.380 nan 0.000 0.431 38 A N 1.468 124.374 122.820 0.144 0.000 1.902 38 A HA -0.120 4.204 4.320 0.007 0.000 0.217 38 A C 2.054 179.654 177.584 0.026 0.000 1.181 38 A CA 1.278 53.410 52.037 0.158 0.000 0.623 38 A CB -0.464 18.760 19.000 0.373 0.000 0.818 38 A HN 0.197 nan 8.150 nan 0.000 0.443 39 N N 0.504 119.200 118.700 -0.006 0.000 2.120 39 N HA -0.122 4.622 4.740 0.007 0.000 0.188 39 N C 1.878 177.354 175.510 -0.055 0.000 1.024 39 N CA 1.576 54.569 53.050 -0.096 0.000 0.852 39 N CB -0.586 37.860 38.487 -0.068 0.000 1.003 39 N HN 0.468 nan 8.380 nan 0.000 0.424 40 A N 0.804 123.612 122.820 -0.019 0.000 1.902 40 A HA -0.000 4.324 4.320 0.007 0.000 0.217 40 A C 2.300 179.877 177.584 -0.010 0.000 1.181 40 A CA 1.953 53.982 52.037 -0.013 0.000 0.623 40 A CB -0.757 18.242 19.000 -0.002 0.000 0.818 40 A HN 0.323 nan 8.150 nan 0.000 0.443 41 A N -0.851 121.968 122.820 -0.003 0.000 2.014 41 A HA 0.154 4.478 4.320 0.007 0.000 0.218 41 A C 1.960 179.536 177.584 -0.013 0.000 1.163 41 A CA 1.158 53.195 52.037 -0.001 0.000 0.652 41 A CB -0.395 18.613 19.000 0.014 0.000 0.808 41 A HN 0.451 nan 8.150 nan 0.000 0.449 42 L N -0.695 120.506 121.223 -0.038 0.000 2.558 42 L HA 0.021 4.365 4.340 0.007 0.000 0.225 42 L C 2.108 178.963 176.870 -0.025 0.000 1.128 42 L CA 0.139 54.953 54.840 -0.042 0.000 0.868 42 L CB -0.136 41.846 42.059 -0.129 0.000 1.006 42 L HN 0.285 nan 8.230 nan 0.000 0.454 43 E N 0.300 120.485 120.200 -0.026 0.000 2.160 43 E HA -0.190 4.164 4.350 0.007 0.000 0.195 43 E C 2.139 178.740 176.600 0.001 0.000 0.991 43 E CA 1.629 58.019 56.400 -0.017 0.000 0.810 43 E CB 0.022 29.712 29.700 -0.016 0.000 0.742 43 E HN 0.482 nan 8.360 nan 0.000 0.466 44 S N -0.429 115.278 115.700 0.012 0.000 2.631 44 S HA 0.100 4.574 4.470 0.007 0.000 0.217 44 S C 0.937 175.567 174.600 0.049 0.000 0.958 44 S CA -0.147 58.068 58.200 0.024 0.000 0.920 44 S CB -0.061 63.151 63.200 0.021 0.000 0.776 44 S HN 0.065 nan 8.310 nan 0.000 0.517 45 L N 1.917 123.182 121.223 0.069 0.000 2.637 45 L HA 0.388 4.732 4.340 0.007 0.000 0.241 45 L C -1.954 174.984 176.870 0.113 0.000 1.398 45 L CA -1.740 53.188 54.840 0.145 0.000 0.895 45 L CB 1.447 43.645 42.059 0.232 0.000 1.183 45 L HN 0.023 nan 8.230 nan 0.000 0.497 46 P HA -0.195 nan 4.420 nan 0.000 0.221 46 P C 1.027 178.314 177.300 -0.021 0.000 1.145 46 P CA 1.191 64.298 63.100 0.011 0.000 0.795 46 P CB 0.273 31.972 31.700 -0.002 0.000 0.775 47 E N -0.583 119.575 120.200 -0.069 0.000 2.358 47 E HA -0.097 4.257 4.350 0.007 0.000 0.195 47 E C 1.306 177.684 176.600 -0.369 0.000 1.010 47 E CA 0.857 57.115 56.400 -0.236 0.000 0.856 47 E CB -0.996 28.487 29.700 -0.361 0.000 0.795 47 E HN 0.277 nan 8.360 nan 0.000 0.504 48 F N 0.861 120.813 119.950 0.004 0.000 2.653 48 F HA 0.421 4.952 4.527 0.006 0.000 0.288 48 F C 2.451 178.252 175.800 0.001 0.000 1.121 48 F CA 0.362 58.370 58.000 0.013 0.000 1.384 48 F CB -0.139 38.870 39.000 0.015 0.000 1.115 48 F HN 0.072 nan 8.300 nan 0.000 0.599 49 A N 0.245 123.139 122.820 0.122 0.000 2.067 49 A HA -0.177 4.147 4.320 0.007 0.000 0.219 49 A C 1.734 179.328 177.584 0.017 0.000 1.158 49 A CA 1.790 53.829 52.037 0.003 0.000 0.661 49 A CB -0.975 18.005 19.000 -0.032 0.000 0.801 49 A HN 0.494 nan 8.150 nan 0.000 0.452 50 N N -0.917 117.811 118.700 0.046 0.000 2.446 50 N HA 0.088 4.832 4.740 0.007 0.000 0.179 50 N C -0.571 175.004 175.510 0.108 0.000 1.054 50 N CA -0.410 52.676 53.050 0.060 0.000 0.905 50 N CB -0.007 38.496 38.487 0.028 0.000 0.973 50 N HN 0.243 nan 8.380 nan 0.000 0.448 51 L N 1.744 123.050 121.223 0.139 0.000 2.456 51 L HA 0.175 4.519 4.340 0.007 0.000 0.272 51 L C -1.891 175.116 176.870 0.227 0.000 1.189 51 L CA -1.542 53.395 54.840 0.162 0.000 0.846 51 L CB -0.250 41.922 42.059 0.188 0.000 1.111 51 L HN -0.129 nan 8.230 nan 0.000 0.475 52 P HA -0.046 nan 4.420 nan 0.000 0.267 52 P C 0.904 178.287 177.300 0.139 0.000 1.200 52 P CA -0.020 63.169 63.100 0.149 0.000 0.772 52 P CB 0.615 32.365 31.700 0.083 0.000 0.855 53 V N 3.184 123.112 119.914 0.023 0.000 2.392 53 V HA -0.236 3.888 4.120 0.007 0.000 0.249 53 V C 2.052 178.108 176.094 -0.063 0.000 1.059 53 V CA 2.340 64.579 62.300 -0.102 0.000 1.051 53 V CB -0.961 30.531 31.823 -0.553 0.000 0.658 53 V HN 0.710 nan 8.190 nan 0.000 0.455 54 E N -0.110 120.042 120.200 -0.079 0.000 2.204 54 E HA -0.302 4.052 4.350 0.007 0.000 0.194 54 E C 1.977 178.572 176.600 -0.010 0.000 0.989 54 E CA 1.894 58.253 56.400 -0.068 0.000 0.824 54 E CB -0.315 29.345 29.700 -0.066 0.000 0.756 54 E HN 0.845 nan 8.360 nan 0.000 0.477 55 E N 0.466 120.686 120.200 0.034 0.000 2.086 55 E HA -0.057 4.297 4.350 0.007 0.000 0.190 55 E C 2.282 178.931 176.600 0.081 0.000 0.975 55 E CA 0.085 56.521 56.400 0.059 0.000 0.813 55 E CB 0.017 29.762 29.700 0.075 0.000 0.768 55 E HN 0.187 nan 8.360 nan 0.000 0.457 56 L N 2.297 123.590 121.223 0.118 0.000 2.013 56 L HA -0.190 4.154 4.340 0.007 0.000 0.212 56 L C 2.359 179.272 176.870 0.072 0.000 1.073 56 L CA 1.959 56.888 54.840 0.149 0.000 0.753 56 L CB -0.835 41.358 42.059 0.223 0.000 0.890 56 L HN 0.394 nan 8.230 nan 0.000 0.432 57 I N -2.562 118.025 120.570 0.028 0.000 3.176 57 I HA -0.120 4.054 4.170 0.007 0.000 0.275 57 I C 1.993 178.096 176.117 -0.023 0.000 1.298 57 I CA 1.154 62.444 61.300 -0.016 0.000 1.445 57 I CB -0.754 37.207 38.000 -0.065 0.000 1.075 57 I HN 0.287 nan 8.210 nan 0.000 0.482 58 T N -2.238 112.316 114.554 -0.000 0.000 3.100 58 T HA 0.180 4.534 4.350 0.007 0.000 0.253 58 T C 1.188 175.902 174.700 0.023 0.000 1.118 58 T CA 0.146 62.249 62.100 0.004 0.000 1.058 58 T CB -0.133 68.744 68.868 0.014 0.000 0.953 58 T HN 0.468 nan 8.240 nan 0.000 0.515 59 K N 0.182 120.606 120.400 0.040 0.000 2.592 59 K HA 0.434 4.758 4.320 0.007 0.000 0.203 59 K C 1.021 177.634 176.600 0.021 0.000 1.070 59 K CA -0.148 56.180 56.287 0.068 0.000 1.062 59 K CB 0.431 33.022 32.500 0.151 0.000 0.814 59 K HN 0.231 nan 8.250 nan 0.000 0.502 60 L N 1.606 122.819 121.223 -0.017 0.000 2.201 60 L HA -0.209 4.135 4.340 0.007 0.000 0.212 60 L C 1.997 178.834 176.870 -0.055 0.000 1.105 60 L CA 1.210 56.013 54.840 -0.061 0.000 0.775 60 L CB -0.498 41.535 42.059 -0.043 0.000 0.913 60 L HN 0.369 nan 8.230 nan 0.000 0.440 61 D N 0.005 120.395 120.400 -0.018 0.000 2.228 61 D HA -0.286 4.358 4.640 0.007 0.000 0.203 61 D C 1.636 177.940 176.300 0.007 0.000 0.988 61 D CA 1.310 55.308 54.000 -0.002 0.000 0.864 61 D CB -0.266 40.542 40.800 0.013 0.000 0.928 61 D HN 0.497 nan 8.370 nan 0.000 0.469 62 Q N -0.236 119.578 119.800 0.023 0.000 2.425 62 Q HA 0.223 4.567 4.340 0.007 0.000 0.204 62 Q C 0.711 176.734 176.000 0.038 0.000 0.933 62 Q CA -0.185 55.679 55.803 0.101 0.000 0.939 62 Q CB 0.676 29.560 28.738 0.243 0.000 1.044 62 Q HN 0.345 nan 8.270 nan 0.000 0.513 63 L N 1.693 122.814 121.223 -0.171 0.000 2.453 63 L HA 0.220 4.564 4.340 0.007 0.000 0.261 63 L C -2.095 174.716 176.870 -0.099 0.000 1.179 63 L CA -2.130 52.528 54.840 -0.304 0.000 0.813 63 L CB 0.062 41.907 42.059 -0.356 0.000 1.110 63 L HN -0.148 nan 8.230 nan 0.000 0.466 64 P HA -0.014 nan 4.420 nan 0.000 0.269 64 P C -0.038 177.245 177.300 -0.027 0.000 1.215 64 P CA -0.013 63.078 63.100 -0.015 0.000 0.780 64 P CB 0.716 32.417 31.700 0.002 0.000 0.898 65 A N 3.133 125.947 122.820 -0.009 0.000 1.948 65 A HA -0.229 4.094 4.320 0.007 0.000 0.220 65 A C 1.506 179.084 177.584 -0.009 0.000 1.177 65 A CA 2.266 54.298 52.037 -0.008 0.000 0.636 65 A CB -1.336 17.664 19.000 0.001 0.000 0.815 65 A HN 0.668 nan 8.150 nan 0.000 0.449 66 D N -1.478 118.918 120.400 -0.006 0.000 2.349 66 D HA -0.018 4.626 4.640 0.007 0.000 0.224 66 D C 1.173 177.468 176.300 -0.008 0.000 1.029 66 D CA 0.573 54.571 54.000 -0.003 0.000 0.879 66 D CB -0.002 40.800 40.800 0.003 0.000 0.906 66 D HN 0.291 nan 8.370 nan 0.000 0.528 67 K N 0.002 120.386 120.400 -0.025 0.000 2.373 67 K HA 0.099 4.423 4.320 0.007 0.000 0.200 67 K C 1.607 178.181 176.600 -0.044 0.000 1.054 67 K CA -0.054 56.211 56.287 -0.037 0.000 1.065 67 K CB 0.799 33.257 32.500 -0.070 0.000 0.886 67 K HN 0.186 nan 8.250 nan 0.000 0.546 68 K N 1.148 121.524 120.400 -0.040 0.000 2.057 68 K HA -0.065 4.259 4.320 0.007 0.000 0.206 68 K C 1.644 178.237 176.600 -0.012 0.000 1.050 68 K CA 1.638 57.901 56.287 -0.040 0.000 0.935 68 K CB 0.144 32.624 32.500 -0.032 0.000 0.715 68 K HN -0.116 nan 8.250 nan 0.000 0.439 69 T N 0.589 115.146 114.554 0.006 0.000 2.701 69 T HA -0.128 4.226 4.350 0.007 0.000 0.263 69 T C 1.745 176.470 174.700 0.041 0.000 1.040 69 T CA 1.321 63.437 62.100 0.027 0.000 1.147 69 T CB -0.246 68.642 68.868 0.032 0.000 0.865 69 T HN 0.111 nan 8.240 nan 0.000 0.426 70 V N 1.043 120.980 119.914 0.038 0.000 2.407 70 V HA -0.071 4.053 4.120 0.007 0.000 0.248 70 V C 2.169 178.302 176.094 0.066 0.000 1.055 70 V CA 1.571 63.905 62.300 0.058 0.000 1.049 70 V CB -0.429 31.421 31.823 0.046 0.000 0.662 70 V HN 0.459 nan 8.190 nan 0.000 0.455 71 L N -0.427 120.819 121.223 0.038 0.000 2.209 71 L HA -0.019 4.325 4.340 0.007 0.000 0.207 71 L C 2.674 179.571 176.870 0.045 0.000 1.094 71 L CA 1.534 56.403 54.840 0.048 0.000 0.790 71 L CB -0.599 41.464 42.059 0.007 0.000 0.932 71 L HN 0.299 nan 8.230 nan 0.000 0.447 72 R N 0.576 121.090 120.500 0.024 0.000 2.094 72 R HA -0.223 4.121 4.340 0.007 0.000 0.239 72 R C 2.040 178.359 176.300 0.031 0.000 1.137 72 R CA 2.206 58.318 56.100 0.019 0.000 0.943 72 R CB -0.162 30.150 30.300 0.020 0.000 0.850 72 R HN 0.364 nan 8.270 nan 0.000 0.433 73 N N 0.324 119.063 118.700 0.065 0.000 2.106 73 N HA -0.107 4.637 4.740 0.007 0.000 0.188 73 N C 1.326 176.862 175.510 0.043 0.000 1.029 73 N CA 1.401 54.505 53.050 0.089 0.000 0.848 73 N CB -0.398 38.179 38.487 0.151 0.000 1.007 73 N HN 0.370 nan 8.380 nan 0.000 0.423 74 N N 0.502 119.269 118.700 0.112 0.000 2.305 74 N HA 0.083 4.827 4.740 0.007 0.000 0.179 74 N C 1.603 177.208 175.510 0.158 0.000 1.019 74 N CA 0.666 53.825 53.050 0.183 0.000 0.869 74 N CB -0.004 38.634 38.487 0.252 0.000 1.000 74 N HN 0.137 nan 8.380 nan 0.000 0.431 75 A N 1.162 124.080 122.820 0.163 0.000 1.930 75 A HA 0.022 4.346 4.320 0.007 0.000 0.217 75 A C 2.318 179.906 177.584 0.007 0.000 1.175 75 A CA 1.833 53.970 52.037 0.167 0.000 0.627 75 A CB -1.133 17.992 19.000 0.208 0.000 0.815 75 A HN 0.335 nan 8.150 nan 0.000 0.443 76 G N -0.344 108.428 108.800 -0.048 0.000 2.446 76 G HA2 -0.035 3.929 3.960 0.007 0.000 0.217 76 G HA3 -0.035 3.929 3.960 0.007 0.000 0.217 76 G C 1.552 176.307 174.900 -0.242 0.000 1.168 76 G CA 1.315 46.328 45.100 -0.144 0.000 0.771 76 G HN 0.702 nan 8.290 nan 0.000 0.551 77 G N -0.084 108.514 108.800 -0.336 0.000 2.418 77 G HA2 -0.281 3.683 3.960 0.007 0.000 0.217 77 G HA3 -0.281 3.683 3.960 0.007 0.000 0.217 77 G C 1.639 176.469 174.900 -0.116 0.000 1.158 77 G CA 1.465 46.206 45.100 -0.598 0.000 0.771 77 G HN 0.549 nan 8.290 nan 0.000 0.545 78 H N 1.403 120.428 119.070 -0.074 0.000 2.321 78 H HA 0.119 4.679 4.556 0.006 0.000 0.300 78 H C 2.670 177.960 175.328 -0.063 0.000 1.087 78 H CA 1.824 57.913 56.048 0.069 0.000 1.319 78 H CB -0.564 29.229 29.762 0.050 0.000 1.379 78 H HN 0.264 nan 8.280 nan 0.000 0.501 79 A N 0.709 123.364 122.820 -0.276 0.000 1.883 79 A HA -0.223 4.101 4.320 0.007 0.000 0.217 79 A C 2.312 179.685 177.584 -0.353 0.000 1.186 79 A CA 1.839 53.664 52.037 -0.354 0.000 0.624 79 A CB -0.488 18.337 19.000 -0.291 0.000 0.822 79 A HN 0.552 nan 8.150 nan 0.000 0.444 80 N N -0.584 117.845 118.700 -0.453 0.000 2.142 80 N HA -0.119 4.625 4.740 0.007 0.000 0.186 80 N C 1.530 176.609 175.510 -0.718 0.000 1.023 80 N CA 1.758 54.352 53.050 -0.760 0.000 0.852 80 N CB -0.683 36.958 38.487 -1.410 0.000 0.998 80 N HN 0.723 nan 8.380 nan 0.000 0.424 81 H N 0.075 118.833 119.070 -0.519 0.000 2.389 81 H HA 0.130 4.690 4.556 0.006 0.000 0.299 81 H C 2.132 177.095 175.328 -0.608 0.000 1.081 81 H CA 1.404 57.063 56.048 -0.648 0.000 1.345 81 H CB -0.101 29.074 29.762 -0.978 0.000 1.393 81 H HN 0.101 nan 8.280 nan 0.000 0.520 82 S N 0.313 115.921 115.700 -0.153 0.000 2.370 82 S HA -0.157 4.317 4.470 0.007 0.000 0.226 82 S C 2.165 176.791 174.600 0.043 0.000 1.033 82 S CA 1.178 59.450 58.200 0.121 0.000 1.011 82 S CB -0.358 62.856 63.200 0.023 0.000 0.852 82 S HN 0.353 nan 8.310 nan 0.000 0.457 83 L N 0.160 121.347 121.223 -0.059 0.000 2.027 83 L HA -0.083 4.261 4.340 0.007 0.000 0.206 83 L C 2.189 179.121 176.870 0.103 0.000 1.074 83 L CA 1.496 56.346 54.840 0.017 0.000 0.745 83 L CB -0.337 41.714 42.059 -0.015 0.000 0.898 83 L HN 0.254 nan 8.230 nan 0.000 0.433 84 F N 0.045 119.890 119.950 -0.175 0.000 2.095 84 F HA -0.241 4.290 4.527 0.007 0.000 0.298 84 F C 1.870 177.689 175.800 0.032 0.000 1.104 84 F CA 1.671 59.604 58.000 -0.111 0.000 1.232 84 F CB -0.746 38.088 39.000 -0.276 0.000 0.987 84 F HN 0.155 nan 8.300 nan 0.000 0.475 85 W N 0.588 122.029 121.300 0.235 0.000 2.358 85 W HA -0.155 4.510 4.660 0.009 0.000 0.303 85 W C 2.402 178.983 176.519 0.103 0.000 1.208 85 W CA 0.922 58.351 57.345 0.139 0.000 1.274 85 W CB -0.561 28.966 29.460 0.111 0.000 1.138 85 W HN -0.147 nan 8.180 nan 0.000 0.515 86 K N -0.160 120.408 120.400 0.281 0.000 2.283 86 K HA -0.048 4.276 4.320 0.007 0.000 0.202 86 K C 2.030 178.718 176.600 0.147 0.000 1.048 86 K CA 1.123 57.518 56.287 0.180 0.000 0.948 86 K CB -0.540 32.044 32.500 0.140 0.000 0.742 86 K HN 0.206 nan 8.250 nan 0.000 0.458 87 G N 0.638 109.512 108.800 0.123 0.000 3.233 87 G HA2 0.161 4.125 3.960 0.007 0.000 0.227 87 G HA3 0.161 4.125 3.960 0.007 0.000 0.227 87 G C 0.020 174.900 174.900 -0.034 0.000 1.175 87 G CA -0.166 44.972 45.100 0.063 0.000 0.781 87 G HN -0.006 nan 8.290 nan 0.000 0.542 88 L N -0.136 121.085 121.223 -0.004 0.000 2.365 88 L HA 0.724 5.068 4.340 0.007 0.000 0.273 88 L C -0.302 176.531 176.870 -0.061 0.000 1.000 88 L CA -0.878 53.888 54.840 -0.123 0.000 0.819 88 L CB 2.597 44.563 42.059 -0.156 0.000 1.284 88 L HN -0.058 nan 8.230 nan 0.000 0.418 89 K N 2.202 122.488 120.400 -0.190 0.000 2.636 89 K HA 0.323 4.647 4.320 0.007 0.000 0.268 89 K C -1.636 174.861 176.600 -0.172 0.000 0.958 89 K CA -0.815 55.393 56.287 -0.132 0.000 0.875 89 K CB 1.976 34.464 32.500 -0.020 0.000 1.382 89 K HN 0.444 nan 8.250 nan 0.000 0.405 90 K N 0.393 120.717 120.400 -0.127 0.000 2.126 90 K HA 0.411 4.735 4.320 0.007 0.000 0.257 90 K C 0.616 177.192 176.600 -0.040 0.000 1.007 90 K CA 0.608 56.844 56.287 -0.086 0.000 0.928 90 K CB 1.082 33.568 32.500 -0.023 0.000 1.013 90 K HN 0.842 nan 8.250 nan 0.000 0.473 91 G N 0.680 109.465 108.800 -0.024 0.000 2.157 91 G HA2 -0.277 3.687 3.960 0.007 0.000 0.248 91 G HA3 -0.277 3.687 3.960 0.007 0.000 0.248 91 G C 0.243 175.157 174.900 0.023 0.000 0.979 91 G CA 0.538 45.642 45.100 0.005 0.000 0.650 91 G HN 0.727 nan 8.290 nan 0.000 0.529 92 T N -1.660 112.915 114.554 0.035 0.000 2.874 92 T HA 0.665 5.019 4.350 0.007 0.000 0.281 92 T C -0.021 174.763 174.700 0.140 0.000 0.994 92 T CA 0.463 62.620 62.100 0.094 0.000 1.015 92 T CB 2.187 71.131 68.868 0.126 0.000 1.028 92 T HN 0.432 nan 8.240 nan 0.000 0.523 93 T N 2.762 117.388 114.554 0.119 0.000 2.840 93 T HA 0.420 4.774 4.350 0.007 0.000 0.287 93 T C -0.500 174.149 174.700 -0.085 0.000 0.991 93 T CA -0.686 61.430 62.100 0.026 0.000 0.964 93 T CB 1.140 69.996 68.868 -0.020 0.000 0.954 93 T HN 0.731 nan 8.240 nan 0.000 0.438 94 L N 5.374 126.344 121.223 -0.421 0.000 2.513 94 L HA 0.357 4.701 4.340 0.007 0.000 0.272 94 L C 0.184 176.820 176.870 -0.389 0.000 1.187 94 L CA 0.875 55.269 54.840 -0.743 0.000 0.895 94 L CB -0.356 40.850 42.059 -1.422 0.000 1.147 94 L HN 0.837 nan 8.230 nan 0.000 0.483 95 Q N 3.781 123.418 119.800 -0.271 0.000 2.737 95 Q HA 0.708 5.052 4.340 0.007 0.000 0.307 95 Q C 0.112 176.043 176.000 -0.115 0.000 0.905 95 Q CA -0.683 55.023 55.803 -0.162 0.000 0.753 95 Q CB 0.611 29.293 28.738 -0.092 0.000 1.463 95 Q HN 1.012 nan 8.270 nan 0.000 0.455 96 G N 1.072 109.830 108.800 -0.071 0.000 2.552 96 G HA2 -0.316 3.648 3.960 0.007 0.000 0.265 96 G HA3 -0.316 3.648 3.960 0.007 0.000 0.265 96 G C 0.012 174.903 174.900 -0.015 0.000 1.234 96 G CA 0.576 45.661 45.100 -0.024 0.000 0.944 96 G HN 0.771 nan 8.290 nan 0.000 0.568 97 D N -0.348 120.085 120.400 0.054 0.000 2.144 97 D HA -0.043 4.601 4.640 0.007 0.000 0.199 97 D C 2.553 178.894 176.300 0.069 0.000 0.984 97 D CA 1.462 55.540 54.000 0.131 0.000 0.834 97 D CB -0.155 40.797 40.800 0.255 0.000 0.955 97 D HN 0.318 nan 8.370 nan 0.000 0.465 98 L N 1.270 122.464 121.223 -0.049 0.000 2.056 98 L HA -0.100 4.244 4.340 0.007 0.000 0.207 98 L C 2.058 178.692 176.870 -0.393 0.000 1.078 98 L CA 1.744 56.323 54.840 -0.436 0.000 0.749 98 L CB -0.440 41.442 42.059 -0.295 0.000 0.901 98 L HN -0.161 nan 8.230 nan 0.000 0.433 99 K N -0.643 119.577 120.400 -0.300 0.000 2.057 99 K HA -0.175 4.149 4.320 0.007 0.000 0.207 99 K C 1.980 178.454 176.600 -0.210 0.000 1.049 99 K CA 1.392 57.490 56.287 -0.316 0.000 0.931 99 K CB -0.242 32.084 32.500 -0.290 0.000 0.714 99 K HN 0.456 nan 8.250 nan 0.000 0.440 100 A N 0.895 123.636 122.820 -0.132 0.000 1.933 100 A HA -0.094 4.230 4.320 0.007 0.000 0.218 100 A C 2.273 179.822 177.584 -0.060 0.000 1.175 100 A CA 1.827 53.821 52.037 -0.070 0.000 0.628 100 A CB -0.667 18.320 19.000 -0.022 0.000 0.814 100 A HN 0.484 nan 8.150 nan 0.000 0.444 101 A N -0.164 122.600 122.820 -0.093 0.000 1.930 101 A HA -0.008 4.316 4.320 0.007 0.000 0.217 101 A C 2.093 179.634 177.584 -0.071 0.000 1.175 101 A CA 1.329 53.325 52.037 -0.069 0.000 0.627 101 A CB -0.539 18.375 19.000 -0.144 0.000 0.815 101 A HN 0.484 nan 8.150 nan 0.000 0.443 102 I N -0.347 120.137 120.570 -0.143 0.000 2.179 102 I HA -0.279 3.895 4.170 0.007 0.000 0.242 102 I C 2.483 178.671 176.117 0.119 0.000 1.088 102 I CA 1.708 63.000 61.300 -0.012 0.000 1.357 102 I CB -0.419 37.378 38.000 -0.338 0.000 1.051 102 I HN 0.429 nan 8.210 nan 0.000 0.409 103 E N 0.281 120.480 120.200 -0.001 0.000 2.110 103 E HA -0.254 4.100 4.350 0.007 0.000 0.193 103 E C 2.271 178.896 176.600 0.041 0.000 0.988 103 E CA 0.852 57.267 56.400 0.026 0.000 0.804 103 E CB -0.137 29.548 29.700 -0.025 0.000 0.745 103 E HN 0.347 nan 8.360 nan 0.000 0.458 104 R N 0.896 121.406 120.500 0.017 0.000 2.073 104 R HA -0.166 4.178 4.340 0.007 0.000 0.234 104 R C 1.126 177.413 176.300 -0.022 0.000 1.134 104 R CA 1.866 57.968 56.100 0.003 0.000 0.952 104 R CB 0.077 30.379 30.300 0.003 0.000 0.850 104 R HN 0.076 nan 8.270 nan 0.000 0.433 105 D N -1.146 119.222 120.400 -0.054 0.000 2.305 105 D HA -0.021 4.623 4.640 0.007 0.000 0.206 105 D C 0.836 176.871 176.300 -0.441 0.000 0.974 105 D CA 0.832 54.678 54.000 -0.257 0.000 0.871 105 D CB 0.251 40.840 40.800 -0.351 0.000 0.947 105 D HN 0.262 nan 8.370 nan 0.000 0.516 106 F N -1.030 118.951 119.950 0.052 0.000 2.728 106 F HA 0.315 4.847 4.527 0.008 0.000 0.314 106 F C 1.946 177.780 175.800 0.056 0.000 1.094 106 F CA 0.192 58.244 58.000 0.087 0.000 1.217 106 F CB 1.034 40.133 39.000 0.166 0.000 1.056 106 F HN 0.015 nan 8.300 nan 0.000 0.577 107 G N 0.629 109.526 108.800 0.162 0.000 2.336 107 G HA2 -0.235 3.729 3.960 0.007 0.000 0.233 107 G HA3 -0.235 3.729 3.960 0.007 0.000 0.233 107 G C 0.305 175.253 174.900 0.080 0.000 1.053 107 G CA 0.236 45.392 45.100 0.093 0.000 0.625 107 G HN 0.795 nan 8.290 nan 0.000 0.511 108 S N -1.904 113.862 115.700 0.110 0.000 2.587 108 S HA 0.613 5.087 4.470 0.007 0.000 0.269 108 S C 0.697 175.327 174.600 0.051 0.000 1.154 108 S CA 0.315 58.543 58.200 0.047 0.000 0.824 108 S CB 1.514 64.725 63.200 0.018 0.000 1.118 108 S HN 1.023 nan 8.310 nan 0.000 0.462 109 V N 1.084 120.982 119.914 -0.028 0.000 2.407 109 V HA -0.136 3.988 4.120 0.007 0.000 0.248 109 V C 2.335 178.395 176.094 -0.055 0.000 1.055 109 V CA 2.579 64.847 62.300 -0.053 0.000 1.049 109 V CB -1.085 30.636 31.823 -0.170 0.000 0.662 109 V HN 1.056 nan 8.190 nan 0.000 0.455 110 D N -0.024 120.324 120.400 -0.086 0.000 2.144 110 D HA -0.163 4.481 4.640 0.007 0.000 0.200 110 D C 1.973 178.221 176.300 -0.085 0.000 0.978 110 D CA 1.146 55.073 54.000 -0.122 0.000 0.833 110 D CB -0.046 40.695 40.800 -0.098 0.000 0.961 110 D HN 0.348 nan 8.370 nan 0.000 0.470 111 N N -0.272 118.425 118.700 -0.005 0.000 2.120 111 N HA -0.176 4.568 4.740 0.007 0.000 0.188 111 N C 1.574 177.092 175.510 0.014 0.000 1.024 111 N CA 0.756 53.833 53.050 0.044 0.000 0.852 111 N CB -0.650 37.918 38.487 0.134 0.000 1.003 111 N HN 0.324 nan 8.380 nan 0.000 0.424 112 F N 2.127 121.983 119.950 -0.157 0.000 2.095 112 F HA -0.144 4.386 4.527 0.006 0.000 0.298 112 F C 1.934 177.604 175.800 -0.217 0.000 1.104 112 F CA 1.526 59.236 58.000 -0.485 0.000 1.232 112 F CB -0.245 38.310 39.000 -0.742 0.000 0.987 112 F HN -0.100 nan 8.300 nan 0.000 0.475 113 K N 0.397 120.348 120.400 -0.749 0.000 2.057 113 K HA -0.117 4.207 4.320 0.007 0.000 0.207 113 K C 2.368 178.830 176.600 -0.231 0.000 1.049 113 K CA 1.261 57.101 56.287 -0.746 0.000 0.931 113 K CB -0.612 31.372 32.500 -0.859 0.000 0.714 113 K HN 0.399 nan 8.250 nan 0.000 0.440 114 A N 1.621 124.343 122.820 -0.163 0.000 1.902 114 A HA -0.179 4.145 4.320 0.007 0.000 0.217 114 A C 1.935 179.512 177.584 -0.013 0.000 1.181 114 A CA 1.427 53.441 52.037 -0.039 0.000 0.623 114 A CB -0.236 18.749 19.000 -0.025 0.000 0.818 114 A HN 0.153 nan 8.150 nan 0.000 0.443 115 E N -1.002 119.172 120.200 -0.043 0.000 2.106 115 E HA -0.130 4.224 4.350 0.007 0.000 0.192 115 E C 1.731 178.338 176.600 0.012 0.000 0.984 115 E CA 0.887 57.299 56.400 0.019 0.000 0.806 115 E CB -0.495 29.272 29.700 0.112 0.000 0.750 115 E HN 0.697 nan 8.360 nan 0.000 0.458 116 F N 2.243 122.067 119.950 -0.210 0.000 2.134 116 F HA -0.146 4.384 4.527 0.006 0.000 0.299 116 F C 2.128 177.901 175.800 -0.045 0.000 1.097 116 F CA 1.482 59.415 58.000 -0.112 0.000 1.264 116 F CB 0.141 39.029 39.000 -0.187 0.000 1.001 116 F HN -0.015 nan 8.300 nan 0.000 0.479 117 E N 0.114 120.435 120.200 0.203 0.000 2.077 117 E HA -0.280 4.074 4.350 0.007 0.000 0.193 117 E C 2.159 178.721 176.600 -0.064 0.000 0.989 117 E CA 1.357 57.805 56.400 0.080 0.000 0.800 117 E CB -0.288 29.519 29.700 0.178 0.000 0.746 117 E HN 0.409 nan 8.360 nan 0.000 0.452 118 K N 0.935 121.311 120.400 -0.041 0.000 2.057 118 K HA -0.150 4.174 4.320 0.007 0.000 0.207 118 K C 2.173 178.714 176.600 -0.099 0.000 1.049 118 K CA 1.217 57.474 56.287 -0.051 0.000 0.931 118 K CB -0.103 32.389 32.500 -0.014 0.000 0.714 118 K HN 0.073 nan 8.250 nan 0.000 0.440 119 A N 1.024 123.756 122.820 -0.147 0.000 1.902 119 A HA -0.084 4.240 4.320 0.007 0.000 0.217 119 A C 2.331 179.752 177.584 -0.272 0.000 1.181 119 A CA 1.839 53.766 52.037 -0.183 0.000 0.623 119 A CB -0.808 18.071 19.000 -0.201 0.000 0.818 119 A HN 0.492 nan 8.150 nan 0.000 0.443 120 A N -0.251 122.314 122.820 -0.424 0.000 1.902 120 A HA 0.186 4.510 4.320 0.007 0.000 0.217 120 A C 2.457 179.869 177.584 -0.287 0.000 1.181 120 A CA 2.019 53.789 52.037 -0.445 0.000 0.623 120 A CB -0.889 17.769 19.000 -0.569 0.000 0.818 120 A HN 1.036 nan 8.150 nan 0.000 0.443 121 A N -0.958 121.736 122.820 -0.210 0.000 1.968 121 A HA 0.047 4.371 4.320 0.007 0.000 0.217 121 A C 2.265 179.795 177.584 -0.090 0.000 1.169 121 A CA 1.735 53.684 52.037 -0.146 0.000 0.638 121 A CB -0.484 18.456 19.000 -0.101 0.000 0.812 121 A HN 0.417 nan 8.150 nan 0.000 0.446 122 S N -0.764 114.889 115.700 -0.078 0.000 2.528 122 S HA 0.051 4.525 4.470 0.007 0.000 0.219 122 S C 1.108 175.709 174.600 0.002 0.000 0.985 122 S CA 0.014 58.201 58.200 -0.022 0.000 0.914 122 S CB -0.152 63.032 63.200 -0.027 0.000 0.776 122 S HN 0.497 nan 8.310 nan 0.000 0.526 123 R N 2.075 122.544 120.500 -0.052 0.000 2.387 123 R HA 0.172 4.516 4.340 0.007 0.000 0.321 123 R C -0.941 175.341 176.300 -0.031 0.000 1.174 123 R CA -0.659 55.412 56.100 -0.048 0.000 1.002 123 R CB -1.446 28.782 30.300 -0.120 0.000 1.028 123 R HN 0.082 nan 8.270 nan 0.000 0.482 124 F N 4.708 124.596 119.950 -0.102 0.000 2.427 124 F HA 0.492 5.024 4.527 0.007 0.000 0.352 124 F C 1.196 176.918 175.800 -0.131 0.000 1.100 124 F CA 1.394 59.333 58.000 -0.102 0.000 1.191 124 F CB 0.758 39.713 39.000 -0.075 0.000 1.128 124 F HN 0.861 nan 8.300 nan 0.000 0.533 125 G N 3.238 111.554 108.800 -0.807 0.000 2.527 125 G HA2 -0.172 3.792 3.960 0.007 0.000 0.227 125 G HA3 -0.172 3.792 3.960 0.007 0.000 0.227 125 G C -0.792 173.788 174.900 -0.534 0.000 1.291 125 G CA -0.447 44.300 45.100 -0.589 0.000 0.904 125 G HN 0.832 nan 8.290 nan 0.000 0.577 126 S N 0.427 115.743 115.700 -0.640 0.000 2.586 126 S HA 0.810 5.284 4.470 0.007 0.000 0.274 126 S C 0.769 174.976 174.600 -0.654 0.000 1.281 126 S CA 0.951 58.538 58.200 -1.022 0.000 1.035 126 S CB 1.162 63.208 63.200 -1.923 0.000 0.962 126 S HN 2.266 nan 8.310 nan 0.000 0.512 127 G N 0.610 109.104 108.800 -0.510 0.000 2.336 127 G HA2 0.412 4.376 3.960 0.007 0.000 0.286 127 G HA3 0.412 4.376 3.960 0.007 0.000 0.286 127 G C -2.609 172.205 174.900 -0.144 0.000 1.269 127 G CA -0.877 44.220 45.100 -0.005 0.000 0.873 127 G HN 0.558 nan 8.290 nan 0.000 0.494 128 W N -0.168 121.034 121.300 -0.164 0.000 3.127 128 W HA 0.763 5.427 4.660 0.007 0.000 0.330 128 W C 0.056 176.190 176.519 -0.641 0.000 1.187 128 W CA -0.112 56.925 57.345 -0.513 0.000 1.198 128 W CB 2.458 31.493 29.460 -0.709 0.000 1.408 128 W HN 0.953 nan 8.180 nan 0.000 0.529 129 A N 1.701 124.132 122.820 -0.648 0.000 2.337 129 A HA 0.923 5.247 4.320 0.007 0.000 0.329 129 A C -1.956 175.286 177.584 -0.571 0.000 1.146 129 A CA -0.542 51.115 52.037 -0.632 0.000 0.800 129 A CB 0.657 19.112 19.000 -0.909 0.000 1.220 129 A HN 0.652 nan 8.150 nan 0.000 0.472 130 W N 0.927 122.296 121.300 0.114 0.000 3.032 130 W HA 0.556 5.221 4.660 0.008 0.000 0.335 130 W C -0.805 176.006 176.519 0.486 0.000 1.154 130 W CA -0.620 56.915 57.345 0.317 0.000 1.204 130 W CB 1.903 31.458 29.460 0.158 0.000 1.416 130 W HN 0.544 nan 8.180 nan 0.000 0.521 131 L N 4.858 126.544 121.223 0.773 0.000 2.265 131 L HA 0.734 5.078 4.340 0.007 0.000 0.289 131 L C -0.370 176.763 176.870 0.438 0.000 1.033 131 L CA -0.779 54.426 54.840 0.607 0.000 0.814 131 L CB 0.285 42.648 42.059 0.506 0.000 1.203 131 L HN 0.314 nan 8.230 nan 0.000 0.423 132 V N 3.173 123.313 119.914 0.376 0.000 2.919 132 V HA 0.645 4.769 4.120 0.007 0.000 0.316 132 V C -0.795 175.472 176.094 0.287 0.000 1.077 132 V CA -1.036 61.421 62.300 0.261 0.000 0.977 132 V CB 1.854 33.776 31.823 0.165 0.000 1.039 132 V HN 0.724 nan 8.190 nan 0.000 0.441 133 L N 2.795 124.201 121.223 0.305 0.000 2.280 133 L HA 0.660 5.004 4.340 0.007 0.000 0.287 133 L C -0.230 176.766 176.870 0.210 0.000 1.023 133 L CA -0.112 54.904 54.840 0.293 0.000 0.819 133 L CB 0.782 43.065 42.059 0.373 0.000 1.212 133 L HN 0.961 nan 8.230 nan 0.000 0.420 134 K N 4.095 124.587 120.400 0.152 0.000 2.579 134 K HA 0.557 4.881 4.320 0.007 0.000 0.250 134 K C 0.496 177.140 176.600 0.075 0.000 0.952 134 K CA -0.001 56.348 56.287 0.103 0.000 0.857 134 K CB 1.090 33.648 32.500 0.096 0.000 1.123 134 K HN 0.815 nan 8.250 nan 0.000 0.433 135 G N 4.056 112.889 108.800 0.055 0.000 2.249 135 G HA2 -0.258 3.706 3.960 0.007 0.000 0.273 135 G HA3 -0.258 3.706 3.960 0.007 0.000 0.273 135 G C -0.127 174.796 174.900 0.038 0.000 1.036 135 G CA 0.509 45.632 45.100 0.037 0.000 0.824 135 G HN 0.981 nan 8.290 nan 0.000 0.504 136 D N -1.628 118.804 120.400 0.053 0.000 2.911 136 D HA -0.170 4.474 4.640 0.007 0.000 0.227 136 D C 0.465 176.810 176.300 0.076 0.000 1.164 136 D CA 2.183 56.219 54.000 0.059 0.000 0.782 136 D CB -0.620 40.196 40.800 0.026 0.000 1.094 136 D HN 0.918 nan 8.370 nan 0.000 0.425 137 K N 0.307 120.753 120.400 0.078 0.000 2.378 137 K HA 0.516 4.840 4.320 0.007 0.000 0.252 137 K C -0.105 176.549 176.600 0.090 0.000 0.931 137 K CA -0.716 55.603 56.287 0.055 0.000 0.794 137 K CB 1.417 33.919 32.500 0.003 0.000 1.181 137 K HN -0.077 nan 8.250 nan 0.000 0.425 138 L N 2.690 123.963 121.223 0.083 0.000 2.417 138 L HA 0.543 4.887 4.340 0.007 0.000 0.268 138 L C -0.005 176.946 176.870 0.135 0.000 1.158 138 L CA -0.243 54.701 54.840 0.174 0.000 0.819 138 L CB 1.351 43.559 42.059 0.248 0.000 1.112 138 L HN 0.799 nan 8.230 nan 0.000 0.458 139 A N 2.468 125.504 122.820 0.360 0.000 2.606 139 A HA 0.720 5.043 4.320 0.007 0.000 0.293 139 A C -1.323 176.605 177.584 0.574 0.000 1.082 139 A CA -0.486 51.794 52.037 0.406 0.000 0.685 139 A CB 1.742 20.874 19.000 0.220 0.000 1.284 139 A HN 0.304 nan 8.150 nan 0.000 0.408 140 V N 1.711 121.974 119.914 0.581 0.000 2.394 140 V HA 0.621 4.745 4.120 0.007 0.000 0.282 140 V C 0.082 176.362 176.094 0.310 0.000 1.031 140 V CA -0.079 62.508 62.300 0.478 0.000 0.881 140 V CB 0.990 33.076 31.823 0.439 0.000 0.982 140 V HN 1.335 nan 8.190 nan 0.000 0.451 141 V N 2.311 122.404 119.914 0.298 0.000 3.160 141 V HA 1.021 5.145 4.120 0.007 0.000 0.310 141 V C -0.389 175.861 176.094 0.261 0.000 1.181 141 V CA -0.566 61.877 62.300 0.238 0.000 1.047 141 V CB 2.239 34.194 31.823 0.219 0.000 1.068 141 V HN 0.896 nan 8.190 nan 0.000 0.441 142 S N 0.560 116.389 115.700 0.215 0.000 2.599 142 S HA 0.951 5.425 4.470 0.007 0.000 0.287 142 S C -0.398 174.365 174.600 0.272 0.000 1.105 142 S CA 0.009 58.333 58.200 0.206 0.000 0.899 142 S CB 1.983 65.196 63.200 0.020 0.000 1.100 142 S HN 2.090 nan 8.310 nan 0.000 0.482 143 T N -1.173 113.585 114.554 0.340 0.000 2.906 143 T HA 0.845 5.199 4.350 0.007 0.000 0.295 143 T C -0.144 174.696 174.700 0.234 0.000 1.075 143 T CA -0.718 61.561 62.100 0.299 0.000 1.005 143 T CB 1.219 70.325 68.868 0.397 0.000 1.136 143 T HN 1.339 nan 8.240 nan 0.000 0.498 144 A N 2.328 125.249 122.820 0.169 0.000 2.316 144 A HA 0.720 5.044 4.320 0.007 0.000 0.284 144 A C 0.852 178.562 177.584 0.210 0.000 1.115 144 A CA -0.461 51.648 52.037 0.119 0.000 0.812 144 A CB -0.528 18.513 19.000 0.068 0.000 1.064 144 A HN 1.063 nan 8.150 nan 0.000 0.489 145 N N -0.019 118.781 118.700 0.167 0.000 1.222 145 N HA -0.184 4.560 4.740 0.007 0.000 0.134 145 N C 0.066 176.048 175.510 0.787 0.000 0.787 145 N CA 1.523 54.805 53.050 0.387 0.000 0.929 145 N CB -0.659 37.989 38.487 0.268 0.000 1.170 145 N HN 0.757 nan 8.380 nan 0.000 0.541 146 Q N 1.929 122.048 119.800 0.532 0.000 2.201 146 Q HA 0.232 4.576 4.340 0.007 0.000 0.217 146 Q C -0.821 175.232 176.000 0.087 0.000 0.860 146 Q CA 0.093 56.057 55.803 0.269 0.000 0.984 146 Q CB -0.183 28.538 28.738 -0.028 0.000 1.095 146 Q HN 0.390 nan 8.270 nan 0.000 0.477 147 D N 0.932 121.425 120.400 0.155 0.000 2.382 147 D HA 0.106 4.750 4.640 0.007 0.000 0.240 147 D C -0.048 176.253 176.300 0.002 0.000 1.146 147 D CA 0.380 54.416 54.000 0.060 0.000 0.897 147 D CB 1.041 41.894 40.800 0.087 0.000 1.197 147 D HN -0.085 nan 8.370 nan 0.000 0.432 148 S N 0.227 115.836 115.700 -0.151 0.000 2.542 148 S HA 0.436 4.910 4.470 0.007 0.000 0.293 148 S C -2.108 172.233 174.600 -0.432 0.000 1.089 148 S CA -1.632 56.318 58.200 -0.417 0.000 0.961 148 S CB 1.910 64.823 63.200 -0.478 0.000 1.062 148 S HN 0.091 nan 8.310 nan 0.000 0.483 149 P HA -0.061 nan 4.420 nan 0.000 0.221 149 P C 1.462 178.587 177.300 -0.291 0.000 1.145 149 P CA 0.869 63.718 63.100 -0.418 0.000 0.795 149 P CB -0.036 31.365 31.700 -0.499 0.000 0.775 150 L N -1.485 119.533 121.223 -0.342 0.000 2.265 150 L HA -0.074 4.270 4.340 0.007 0.000 0.215 150 L C 2.664 179.458 176.870 -0.128 0.000 1.117 150 L CA 1.181 55.904 54.840 -0.196 0.000 0.782 150 L CB -0.809 41.126 42.059 -0.206 0.000 0.914 150 L HN -0.051 nan 8.230 nan 0.000 0.441 151 M N -0.745 118.772 119.600 -0.140 0.000 2.476 151 M HA 0.097 4.581 4.480 0.007 0.000 0.262 151 M C 1.073 177.340 176.300 -0.055 0.000 1.079 151 M CA 0.719 55.970 55.300 -0.083 0.000 1.104 151 M CB -0.266 32.288 32.600 -0.077 0.000 1.409 151 M HN 0.347 nan 8.290 nan 0.000 0.467 152 G N 0.287 109.050 108.800 -0.062 0.000 2.707 152 G HA2 -0.161 3.803 3.960 0.007 0.000 0.686 152 G HA3 -0.161 3.803 3.960 0.007 0.000 0.686 152 G C 0.048 174.934 174.900 -0.025 0.000 1.315 152 G CA -0.560 44.519 45.100 -0.035 0.000 0.832 152 G HN 0.251 nan 8.290 nan 0.000 0.573 153 E N -0.073 120.121 120.200 -0.010 0.000 2.072 153 E HA -0.107 4.247 4.350 0.007 0.000 0.191 153 E C 3.008 179.610 176.600 0.004 0.000 0.985 153 E CA 1.878 58.279 56.400 0.001 0.000 0.801 153 E CB -0.534 29.171 29.700 0.008 0.000 0.750 153 E HN 0.996 nan 8.360 nan 0.000 0.452 154 A N 1.162 123.984 122.820 0.003 0.000 1.908 154 A HA -0.180 4.144 4.320 0.007 0.000 0.218 154 A C 2.306 179.893 177.584 0.006 0.000 1.181 154 A CA 1.372 53.412 52.037 0.006 0.000 0.627 154 A CB -0.587 18.416 19.000 0.005 0.000 0.818 154 A HN 0.172 nan 8.150 nan 0.000 0.445 155 I N -0.398 120.172 120.570 0.001 0.000 2.296 155 I HA -0.132 4.042 4.170 0.007 0.000 0.242 155 I C 2.627 178.749 176.117 0.008 0.000 1.087 155 I CA 1.574 62.875 61.300 0.002 0.000 1.393 155 I CB -0.099 37.897 38.000 -0.006 0.000 1.093 155 I HN 0.484 nan 8.210 nan 0.000 0.421 156 S N -0.248 115.452 115.700 0.001 0.000 2.511 156 S HA 0.240 4.714 4.470 0.007 0.000 0.214 156 S C 1.648 176.264 174.600 0.027 0.000 0.997 156 S CA 0.408 58.614 58.200 0.011 0.000 0.908 156 S CB 0.744 63.932 63.200 -0.018 0.000 0.803 156 S HN 0.577 nan 8.310 nan 0.000 0.504 157 G N 0.682 109.494 108.800 0.021 0.000 2.162 157 G HA2 0.013 3.977 3.960 0.007 0.000 0.260 157 G HA3 0.013 3.977 3.960 0.007 0.000 0.260 157 G C 0.192 175.112 174.900 0.034 0.000 0.976 157 G CA 0.098 45.216 45.100 0.030 0.000 0.655 157 G HN 1.511 nan 8.290 nan 0.000 0.533 158 A N -1.338 121.493 122.820 0.018 0.000 2.593 158 A HA 1.079 5.403 4.320 0.007 0.000 0.290 158 A C -0.039 177.530 177.584 -0.024 0.000 1.126 158 A CA 0.618 52.663 52.037 0.014 0.000 0.695 158 A CB 1.447 20.465 19.000 0.029 0.000 1.290 158 A HN 2.059 nan 8.150 nan 0.000 0.414 159 S N -1.197 114.490 115.700 -0.021 0.000 2.643 159 S HA 0.944 5.418 4.470 0.007 0.000 0.270 159 S C -0.109 174.481 174.600 -0.017 0.000 1.166 159 S CA 0.134 58.314 58.200 -0.034 0.000 0.815 159 S CB 0.840 64.036 63.200 -0.006 0.000 1.139 159 S HN 2.903 nan 8.310 nan 0.000 0.472 160 G N -0.084 108.714 108.800 -0.005 0.000 2.515 160 G HA2 0.271 4.235 3.960 0.007 0.000 0.686 160 G HA3 0.271 4.235 3.960 0.007 0.000 0.686 160 G C -1.147 173.777 174.900 0.041 0.000 1.274 160 G CA -0.623 44.509 45.100 0.053 0.000 0.874 160 G HN 1.612 nan 8.290 nan 0.000 0.631 161 F N 3.541 123.483 119.950 -0.015 0.000 2.445 161 F HA 0.605 5.136 4.527 0.007 0.000 0.359 161 F C -1.534 174.272 175.800 0.011 0.000 1.101 161 F CA -2.266 55.721 58.000 -0.021 0.000 1.177 161 F CB 1.445 40.456 39.000 0.019 0.000 1.110 161 F HN 0.304 nan 8.300 nan 0.000 0.522 162 P HA 0.052 nan 4.420 nan 0.000 0.280 162 P C 0.728 177.770 177.300 -0.430 0.000 1.300 162 P CA -0.033 62.806 63.100 -0.435 0.000 0.785 162 P CB 0.894 32.296 31.700 -0.495 0.000 0.874 163 I N 3.129 123.701 120.570 0.004 0.000 2.202 163 I HA -0.096 4.078 4.170 0.007 0.000 0.242 163 I C 1.354 177.576 176.117 0.174 0.000 1.091 163 I CA 1.992 63.398 61.300 0.178 0.000 1.368 163 I CB -0.820 37.357 38.000 0.296 0.000 1.058 163 I HN 0.391 nan 8.210 nan 0.000 0.410 164 M N -1.438 118.310 119.600 0.247 0.000 2.813 164 M HA 0.749 5.233 4.480 0.007 0.000 0.270 164 M C -0.636 175.923 176.300 0.432 0.000 1.267 164 M CA -0.600 54.861 55.300 0.268 0.000 0.822 164 M CB 1.757 34.439 32.600 0.136 0.000 1.671 164 M HN -0.090 nan 8.290 nan 0.000 0.468 165 G N 0.056 109.082 108.800 0.377 0.000 2.623 165 G HA2 0.662 4.626 3.960 0.007 0.000 0.290 165 G HA3 0.662 4.626 3.960 0.007 0.000 0.290 165 G C -2.793 172.144 174.900 0.061 0.000 1.437 165 G CA -0.808 44.401 45.100 0.182 0.000 0.798 165 G HN 1.083 nan 8.290 nan 0.000 0.488 166 L N 0.737 121.770 121.223 -0.317 0.000 2.381 166 L HA 0.641 4.985 4.340 0.007 0.000 0.274 166 L C -0.916 175.386 176.870 -0.947 0.000 0.988 166 L CA -0.822 53.607 54.840 -0.686 0.000 0.824 166 L CB 1.905 43.342 42.059 -1.038 0.000 1.263 166 L HN 0.493 nan 8.230 nan 0.000 0.410 167 D N 3.227 122.695 120.400 -1.553 0.000 2.371 167 D HA 0.177 4.821 4.640 0.007 0.000 0.256 167 D C 0.602 176.332 176.300 -0.950 0.000 1.193 167 D CA 0.199 52.929 54.000 -2.115 0.000 0.881 167 D CB 1.210 40.601 40.800 -2.348 0.000 1.143 167 D HN 0.415 nan 8.370 nan 0.000 0.473 168 V N 1.609 121.062 119.914 -0.768 0.000 3.085 168 V HA 0.381 4.505 4.120 0.007 0.000 0.345 168 V C 0.125 176.080 176.094 -0.232 0.000 1.397 168 V CA -0.992 61.109 62.300 -0.332 0.000 1.165 168 V CB -1.089 30.538 31.823 -0.326 0.000 1.153 168 V HN 0.263 nan 8.190 nan 0.000 0.495 169 W N 1.607 122.502 121.300 -0.674 0.000 2.170 169 W HA 0.307 4.971 4.660 0.006 0.000 0.342 169 W C 1.608 177.650 176.519 -0.795 0.000 1.294 169 W CA 0.172 57.103 57.345 -0.690 0.000 1.246 169 W CB 0.312 29.182 29.460 -0.984 0.000 1.156 169 W HN 0.276 nan 8.180 nan 0.000 0.572 170 E N 0.632 120.490 120.200 -0.569 0.000 2.160 170 E HA -0.281 4.073 4.350 0.007 0.000 0.195 170 E C 1.995 178.149 176.600 -0.743 0.000 0.991 170 E CA 1.636 57.502 56.400 -0.889 0.000 0.810 170 E CB -0.303 29.068 29.700 -0.549 0.000 0.742 170 E HN 0.651 nan 8.360 nan 0.000 0.466 171 H N -0.402 118.425 119.070 -0.404 0.000 2.489 171 H HA 0.063 4.622 4.556 0.006 0.000 0.295 171 H C 1.823 176.804 175.328 -0.578 0.000 1.082 171 H CA 0.926 56.686 56.048 -0.479 0.000 1.295 171 H CB -0.088 29.258 29.762 -0.693 0.000 1.380 171 H HN 0.116 nan 8.280 nan 0.000 0.548 172 A N 0.983 123.422 122.820 -0.635 0.000 2.119 172 A HA -0.072 4.252 4.320 0.007 0.000 0.217 172 A C 1.466 178.768 177.584 -0.470 0.000 1.153 172 A CA 0.973 52.713 52.037 -0.496 0.000 0.692 172 A CB -0.595 18.141 19.000 -0.441 0.000 0.799 172 A HN 0.767 nan 8.150 nan 0.000 0.458 173 Y N -6.596 113.359 120.300 -0.574 0.000 2.729 173 Y HA 0.408 4.961 4.550 0.005 0.000 0.266 173 Y C 1.150 177.007 175.900 -0.072 0.000 1.064 173 Y CA -0.618 57.191 58.100 -0.487 0.000 1.251 173 Y CB -0.464 37.279 38.460 -1.195 0.000 1.379 173 Y HN 0.012 nan 8.280 nan 0.000 0.569 174 F N 1.798 121.501 119.950 -0.411 0.000 2.134 174 F HA -0.091 4.440 4.527 0.006 0.000 0.299 174 F C 1.737 177.481 175.800 -0.093 0.000 1.097 174 F CA 1.885 59.730 58.000 -0.258 0.000 1.264 174 F CB -0.136 38.678 39.000 -0.310 0.000 1.001 174 F HN 0.099 nan 8.300 nan 0.000 0.479 175 L N 0.294 121.540 121.223 0.038 0.000 2.012 175 L HA -0.253 4.091 4.340 0.007 0.000 0.210 175 L C 2.539 179.298 176.870 -0.185 0.000 1.073 175 L CA 2.107 56.922 54.840 -0.041 0.000 0.748 175 L CB -0.652 41.432 42.059 0.041 0.000 0.891 175 L HN 0.176 nan 8.230 nan 0.000 0.431 176 K N -0.590 119.697 120.400 -0.189 0.000 2.211 176 K HA -0.042 4.282 4.320 0.007 0.000 0.201 176 K C 1.556 177.828 176.600 -0.546 0.000 1.052 176 K CA 0.910 56.936 56.287 -0.434 0.000 0.973 176 K CB 0.198 32.314 32.500 -0.640 0.000 0.766 176 K HN 0.136 nan 8.250 nan 0.000 0.466 177 F N 0.818 120.723 119.950 -0.074 0.000 2.706 177 F HA 0.217 4.750 4.527 0.010 0.000 0.308 177 F C 0.580 176.330 175.800 -0.083 0.000 1.095 177 F CA -0.628 57.358 58.000 -0.025 0.000 1.244 177 F CB 0.393 39.436 39.000 0.072 0.000 1.063 177 F HN -0.063 nan 8.300 nan 0.000 0.582 178 Q N 0.887 120.588 119.800 -0.165 0.000 1.802 178 Q HA -0.348 3.996 4.340 0.007 0.000 0.387 178 Q C 0.982 176.990 176.000 0.012 0.000 0.822 178 Q CA 1.905 57.483 55.803 -0.375 0.000 0.840 178 Q CB -1.286 27.248 28.738 -0.341 0.000 3.553 178 Q HN 0.438 nan 8.270 nan 0.000 0.735 179 N N 0.578 119.316 118.700 0.062 0.000 2.268 179 N HA 0.045 4.789 4.740 0.007 0.000 0.204 179 N C -0.450 175.145 175.510 0.142 0.000 1.124 179 N CA 0.230 53.378 53.050 0.163 0.000 0.838 179 N CB 0.269 38.814 38.487 0.097 0.000 0.994 179 N HN 0.315 nan 8.380 nan 0.000 0.489 180 R N 1.044 121.623 120.500 0.132 0.000 4.496 180 R HA 0.187 4.531 4.340 0.007 0.000 0.211 180 R C 1.264 177.523 176.300 -0.068 0.000 1.738 180 R CA -0.229 55.911 56.100 0.066 0.000 1.528 180 R CB 0.134 30.506 30.300 0.119 0.000 1.414 180 R HN 0.223 nan 8.270 nan 0.000 0.812 181 R N 1.417 121.783 120.500 -0.222 0.000 2.117 181 R HA -0.121 4.223 4.340 0.007 0.000 0.243 181 R C -0.875 175.206 176.300 -0.365 0.000 1.143 181 R CA 1.482 57.220 56.100 -0.604 0.000 0.968 181 R CB -0.510 29.427 30.300 -0.605 0.000 0.863 181 R HN 0.236 nan 8.270 nan 0.000 0.444 182 P HA -0.114 nan 4.420 nan 0.000 0.218 182 P C 0.339 177.566 177.300 -0.121 0.000 1.148 182 P CA 1.277 64.295 63.100 -0.137 0.000 0.822 182 P CB -0.024 31.639 31.700 -0.062 0.000 0.784 183 D N -1.994 118.355 120.400 -0.085 0.000 2.144 183 D HA -0.176 4.468 4.640 0.007 0.000 0.200 183 D C 1.824 177.992 176.300 -0.221 0.000 0.978 183 D CA 1.062 55.059 54.000 -0.005 0.000 0.833 183 D CB -0.867 40.054 40.800 0.203 0.000 0.961 183 D HN 0.200 nan 8.370 nan 0.000 0.470 184 Y N 1.555 121.337 120.300 -0.865 0.000 2.181 184 Y HA -0.145 4.408 4.550 0.005 0.000 0.288 184 Y C 2.124 177.719 175.900 -0.509 0.000 1.146 184 Y CA 1.148 58.491 58.100 -1.262 0.000 1.164 184 Y CB -0.506 37.103 38.460 -1.417 0.000 0.982 184 Y HN -0.110 nan 8.280 nan 0.000 0.515 185 I N 0.367 120.610 120.570 -0.545 0.000 2.208 185 I HA -0.336 3.838 4.170 0.007 0.000 0.245 185 I C 2.432 178.341 176.117 -0.346 0.000 1.097 185 I CA 1.474 62.475 61.300 -0.498 0.000 1.363 185 I CB -0.420 37.378 38.000 -0.337 0.000 1.051 185 I HN 0.156 nan 8.210 nan 0.000 0.413 186 K N 0.499 120.808 120.400 -0.151 0.000 2.057 186 K HA -0.178 4.146 4.320 0.007 0.000 0.207 186 K C 1.966 178.574 176.600 0.013 0.000 1.049 186 K CA 1.200 57.504 56.287 0.028 0.000 0.931 186 K CB -0.265 32.293 32.500 0.095 0.000 0.714 186 K HN 0.335 nan 8.250 nan 0.000 0.440 187 E N 0.272 120.478 120.200 0.010 0.000 2.204 187 E HA -0.152 4.202 4.350 0.007 0.000 0.194 187 E C 1.754 178.305 176.600 -0.082 0.000 0.989 187 E CA 0.500 56.960 56.400 0.099 0.000 0.824 187 E CB -0.271 29.666 29.700 0.396 0.000 0.756 187 E HN 0.225 nan 8.360 nan 0.000 0.477 188 F N 0.230 119.965 119.950 -0.359 0.000 2.161 188 F HA -0.210 4.320 4.527 0.005 0.000 0.300 188 F C 1.702 177.173 175.800 -0.548 0.000 1.089 188 F CA 1.336 59.010 58.000 -0.543 0.000 1.282 188 F CB -0.573 38.033 39.000 -0.657 0.000 1.010 188 F HN 0.025 nan 8.300 nan 0.000 0.485 189 W N 0.487 121.614 121.300 -0.287 0.000 2.392 189 W HA -0.184 4.480 4.660 0.006 0.000 0.279 189 W C 1.981 178.253 176.519 -0.413 0.000 1.225 189 W CA 0.574 57.697 57.345 -0.369 0.000 1.233 189 W CB -0.539 28.838 29.460 -0.138 0.000 1.122 189 W HN -0.051 nan 8.180 nan 0.000 0.561 190 N N 0.068 118.595 118.700 -0.288 0.000 2.457 190 N HA -0.079 4.665 4.740 0.007 0.000 0.180 190 N C 1.441 176.608 175.510 -0.571 0.000 1.050 190 N CA 1.621 54.371 53.050 -0.499 0.000 0.906 190 N CB -0.031 37.864 38.487 -0.986 0.000 0.968 190 N HN 0.260 nan 8.380 nan 0.000 0.445 191 V N -3.434 116.091 119.914 -0.648 0.000 3.398 191 V HA 0.296 4.420 4.120 0.007 0.000 0.298 191 V C 0.708 176.380 176.094 -0.702 0.000 1.496 191 V CA -0.426 61.495 62.300 -0.631 0.000 1.044 191 V CB 0.018 31.385 31.823 -0.759 0.000 0.880 191 V HN -0.148 nan 8.190 nan 0.000 0.443 192 V N 3.466 122.767 119.914 -1.023 0.000 2.599 192 V HA 0.275 4.399 4.120 0.007 0.000 0.300 192 V C 0.446 176.020 176.094 -0.867 0.000 1.034 192 V CA 0.370 61.954 62.300 -1.194 0.000 1.115 192 V CB 0.766 31.485 31.823 -1.841 0.000 0.934 192 V HN 0.685 nan 8.190 nan 0.000 0.485 193 N N 6.545 124.913 118.700 -0.554 0.000 2.555 193 N HA 0.142 4.886 4.740 0.007 0.000 0.244 193 N C 0.441 175.814 175.510 -0.229 0.000 1.114 193 N CA -0.011 52.866 53.050 -0.288 0.000 0.963 193 N CB 0.050 38.472 38.487 -0.109 0.000 1.276 193 N HN 0.816 nan 8.380 nan 0.000 0.510 194 W N 1.534 122.796 121.300 -0.062 0.000 2.465 194 W HA -0.056 4.608 4.660 0.007 0.000 0.268 194 W C 1.319 177.835 176.519 -0.006 0.000 1.242 194 W CA -0.206 57.113 57.345 -0.043 0.000 1.248 194 W CB 0.389 29.810 29.460 -0.065 0.000 1.118 194 W HN 0.424 nan 8.180 nan 0.000 0.587 195 D N 0.166 120.681 120.400 0.191 0.000 2.117 195 D HA -0.197 4.447 4.640 0.007 0.000 0.198 195 D C 1.807 178.189 176.300 0.136 0.000 0.982 195 D CA 1.521 55.607 54.000 0.143 0.000 0.828 195 D CB -0.480 40.379 40.800 0.099 0.000 0.967 195 D HN 0.157 nan 8.370 nan 0.000 0.464 196 E N 0.841 121.108 120.200 0.112 0.000 2.072 196 E HA -0.032 4.322 4.350 0.007 0.000 0.190 196 E C 1.913 178.609 176.600 0.159 0.000 0.982 196 E CA 1.184 57.655 56.400 0.118 0.000 0.803 196 E CB -0.278 29.479 29.700 0.094 0.000 0.755 196 E HN 0.139 nan 8.360 nan 0.000 0.453 197 A N 0.922 123.841 122.820 0.164 0.000 1.883 197 A HA -0.144 4.180 4.320 0.007 0.000 0.217 197 A C 2.456 180.208 177.584 0.281 0.000 1.186 197 A CA 2.288 54.463 52.037 0.231 0.000 0.624 197 A CB -1.137 18.026 19.000 0.271 0.000 0.822 197 A HN 0.388 nan 8.150 nan 0.000 0.444 198 A N -0.319 122.656 122.820 0.258 0.000 1.902 198 A HA 0.159 4.483 4.320 0.007 0.000 0.217 198 A C 2.503 180.234 177.584 0.244 0.000 1.181 198 A CA 2.140 54.326 52.037 0.248 0.000 0.623 198 A CB -0.983 18.125 19.000 0.180 0.000 0.818 198 A HN 1.081 nan 8.150 nan 0.000 0.443 199 A N -0.219 122.716 122.820 0.193 0.000 1.898 199 A HA -0.142 4.182 4.320 0.007 0.000 0.216 199 A C 2.244 179.934 177.584 0.176 0.000 1.181 199 A CA 1.486 53.615 52.037 0.153 0.000 0.620 199 A CB -0.442 18.633 19.000 0.125 0.000 0.819 199 A HN 0.547 nan 8.150 nan 0.000 0.442 200 R N -2.035 118.613 120.500 0.246 0.000 2.081 200 R HA -0.094 4.250 4.340 0.007 0.000 0.235 200 R C 1.982 178.479 176.300 0.328 0.000 1.131 200 R CA 1.514 57.814 56.100 0.333 0.000 0.960 200 R CB -0.476 30.093 30.300 0.448 0.000 0.856 200 R HN 0.562 nan 8.270 nan 0.000 0.436 201 F N 1.480 121.544 119.950 0.189 0.000 2.134 201 F HA -0.131 4.400 4.527 0.007 0.000 0.299 201 F C 2.249 178.082 175.800 0.054 0.000 1.097 201 F CA 1.237 59.315 58.000 0.131 0.000 1.264 201 F CB -0.435 38.639 39.000 0.124 0.000 1.001 201 F HN -0.018 nan 8.300 nan 0.000 0.479 202 A N 0.224 123.064 122.820 0.034 0.000 1.933 202 A HA -0.062 4.262 4.320 0.007 0.000 0.218 202 A C 2.390 179.890 177.584 -0.141 0.000 1.175 202 A CA 1.748 53.731 52.037 -0.089 0.000 0.628 202 A CB -1.510 17.501 19.000 0.018 0.000 0.814 202 A HN 0.468 nan 8.150 nan 0.000 0.444 203 A N -1.305 121.459 122.820 -0.094 0.000 2.015 203 A HA -0.042 4.282 4.320 0.007 0.000 0.219 203 A C 1.982 179.429 177.584 -0.229 0.000 1.163 203 A CA 1.598 53.558 52.037 -0.128 0.000 0.646 203 A CB -0.097 18.851 19.000 -0.087 0.000 0.806 203 A HN 0.312 nan 8.150 nan 0.000 0.448 204 K N -0.123 120.094 120.400 -0.306 0.000 2.380 204 K HA 0.086 4.410 4.320 0.007 0.000 0.198 204 K C 0.648 177.049 176.600 -0.332 0.000 1.070 204 K CA 0.302 56.362 56.287 -0.377 0.000 1.040 204 K CB 0.272 32.415 32.500 -0.594 0.000 0.903 204 K HN 0.788 nan 8.250 nan 0.000 0.549 205 K N 0.000 120.115 120.400 -0.475 0.000 2.780 205 K HA 0.000 4.324 4.320 0.007 0.000 0.191 205 K CA 0.000 55.960 56.287 -0.545 0.000 0.838 205 K CB 0.000 31.851 32.500 -1.082 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543