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 2fha_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYHQ DSEAAINRQI NLELYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERE HAEKLMKLQN QRGGRIFLQD IQKPDCDDWE SGLNAMECAL DATA SEQUENCE HLEKNVNQSL LELHKLATDK NDPHLCDFIE THYLNEQVKA IKELGDHVTN DATA SEQUENCE LRKMGAPESG LAEYLFDKHT LG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.702 174.700 0.004 0.000 1.109 5 T CA 0.000 62.105 62.100 0.008 0.000 1.349 5 T CB 0.000 68.871 68.868 0.005 0.000 0.612 6 S N 2.799 118.503 115.700 0.005 0.000 2.558 6 S HA 0.074 4.543 4.470 -0.002 0.000 0.288 6 S C 1.720 176.314 174.600 -0.009 0.000 1.318 6 S CA 0.648 58.845 58.200 -0.005 0.000 1.056 6 S CB 0.767 63.962 63.200 -0.009 0.000 0.853 6 S HN 0.812 nan 8.310 nan 0.000 0.505 7 Q N 3.342 123.133 119.800 -0.015 0.000 2.364 7 Q HA -0.072 4.267 4.340 -0.002 0.000 0.207 7 Q C 1.455 177.441 176.000 -0.023 0.000 0.970 7 Q CA 1.682 57.475 55.803 -0.016 0.000 0.888 7 Q CB -0.485 28.243 28.738 -0.017 0.000 0.951 7 Q HN 0.726 nan 8.270 nan 0.000 0.469 8 V N -2.215 117.680 119.914 -0.032 0.000 3.471 8 V HA 0.196 4.315 4.120 -0.002 0.000 0.258 8 V C 1.133 177.197 176.094 -0.052 0.000 1.192 8 V CA -0.153 62.118 62.300 -0.048 0.000 1.116 8 V CB -0.453 31.330 31.823 -0.067 0.000 0.792 8 V HN 0.159 nan 8.190 nan 0.000 0.459 9 R N 1.918 122.401 120.500 -0.028 0.000 2.502 9 R HA 0.218 4.556 4.340 -0.002 0.000 0.292 9 R C -0.194 176.110 176.300 0.007 0.000 0.998 9 R CA 0.476 56.575 56.100 -0.002 0.000 1.056 9 R CB 0.057 30.383 30.300 0.043 0.000 0.939 9 R HN 0.743 nan 8.270 nan 0.000 0.411 10 Q N 3.666 123.473 119.800 0.013 0.000 2.280 10 Q HA 0.060 4.398 4.340 -0.002 0.000 0.259 10 Q C -1.004 175.030 176.000 0.057 0.000 0.964 10 Q CA -0.535 55.280 55.803 0.020 0.000 0.844 10 Q CB 1.136 29.866 28.738 -0.012 0.000 1.334 10 Q HN 0.764 nan 8.270 nan 0.000 0.423 11 N N 2.195 120.942 118.700 0.078 0.000 2.725 11 N HA -0.257 4.482 4.740 -0.002 0.000 0.249 11 N C -2.115 173.514 175.510 0.199 0.000 1.103 11 N CA 0.915 54.030 53.050 0.107 0.000 0.707 11 N CB -0.891 37.645 38.487 0.082 0.000 1.043 11 N HN 0.562 nan 8.380 nan 0.000 0.553 12 Y N 1.516 121.828 120.300 0.020 0.000 2.464 12 Y HA 0.360 4.909 4.550 -0.002 0.000 0.326 12 Y C 0.195 176.120 175.900 0.042 0.000 0.969 12 Y CA -1.224 56.895 58.100 0.031 0.000 1.270 12 Y CB 0.105 38.565 38.460 -0.000 0.000 1.103 12 Y HN 0.173 nan 8.280 nan 0.000 0.491 13 H N 4.350 123.299 119.070 -0.202 0.000 2.790 13 H HA 0.016 4.571 4.556 -0.002 0.000 0.358 13 H C 1.048 176.179 175.328 -0.327 0.000 1.103 13 H CA 0.870 56.795 56.048 -0.206 0.000 1.426 13 H CB 1.312 30.995 29.762 -0.132 0.000 1.424 13 H HN 0.869 nan 8.280 nan 0.000 0.599 14 Q N 2.472 121.975 119.800 -0.495 0.000 2.135 14 Q HA -0.164 4.175 4.340 -0.002 0.000 0.204 14 Q C 0.749 176.713 176.000 -0.059 0.000 0.981 14 Q CA 1.674 57.322 55.803 -0.259 0.000 0.856 14 Q CB 0.279 28.857 28.738 -0.267 0.000 0.902 14 Q HN 0.671 nan 8.270 nan 0.000 0.425 15 D N -0.647 119.903 120.400 0.250 0.000 2.144 15 D HA -0.081 4.558 4.640 -0.002 0.000 0.200 15 D C 1.947 178.242 176.300 -0.008 0.000 0.978 15 D CA 1.032 55.108 54.000 0.127 0.000 0.833 15 D CB -0.100 40.764 40.800 0.106 0.000 0.961 15 D HN 0.108 nan 8.370 nan 0.000 0.470 16 S N 0.446 116.102 115.700 -0.074 0.000 2.368 16 S HA -0.167 4.302 4.470 -0.002 0.000 0.224 16 S C 1.851 176.329 174.600 -0.203 0.000 1.029 16 S CA 0.963 59.068 58.200 -0.160 0.000 0.988 16 S CB -0.146 62.912 63.200 -0.236 0.000 0.838 16 S HN 0.373 nan 8.310 nan 0.000 0.462 17 E N 1.447 121.412 120.200 -0.391 0.000 2.070 17 E HA -0.207 4.142 4.350 -0.002 0.000 0.197 17 E C 2.101 178.692 176.600 -0.016 0.000 1.004 17 E CA 1.202 57.482 56.400 -0.200 0.000 0.805 17 E CB -0.275 29.304 29.700 -0.202 0.000 0.744 17 E HN 0.480 nan 8.360 nan 0.000 0.451 18 A N 1.035 123.842 122.820 -0.023 0.000 1.898 18 A HA -0.044 4.274 4.320 -0.002 0.000 0.216 18 A C 2.390 179.987 177.584 0.020 0.000 1.181 18 A CA 1.719 53.767 52.037 0.018 0.000 0.620 18 A CB -0.723 18.279 19.000 0.003 0.000 0.819 18 A HN 0.428 nan 8.150 nan 0.000 0.442 19 A N -0.152 122.670 122.820 0.003 0.000 1.933 19 A HA -0.034 4.285 4.320 -0.002 0.000 0.218 19 A C 1.997 179.594 177.584 0.022 0.000 1.175 19 A CA 1.487 53.529 52.037 0.008 0.000 0.628 19 A CB -0.440 18.559 19.000 -0.002 0.000 0.814 19 A HN 0.401 nan 8.150 nan 0.000 0.444 20 I N 0.678 121.269 120.570 0.035 0.000 2.226 20 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 20 I C 1.920 178.069 176.117 0.054 0.000 1.100 20 I CA 1.282 62.611 61.300 0.048 0.000 1.374 20 I CB -1.512 36.543 38.000 0.091 0.000 1.057 20 I HN 0.316 nan 8.210 nan 0.000 0.413 21 N N 1.069 119.810 118.700 0.070 0.000 2.149 21 N HA -0.166 4.573 4.740 -0.002 0.000 0.188 21 N C 1.914 177.466 175.510 0.069 0.000 1.019 21 N CA 1.080 54.181 53.050 0.085 0.000 0.857 21 N CB -0.208 38.357 38.487 0.129 0.000 0.997 21 N HN 0.427 nan 8.380 nan 0.000 0.426 22 R N 0.324 120.854 120.500 0.050 0.000 2.075 22 R HA -0.079 4.260 4.340 -0.002 0.000 0.232 22 R C 2.058 178.383 176.300 0.041 0.000 1.126 22 R CA 0.916 57.039 56.100 0.038 0.000 0.963 22 R CB -0.257 30.056 30.300 0.022 0.000 0.858 22 R HN 0.184 nan 8.270 nan 0.000 0.435 23 Q N 1.271 121.091 119.800 0.034 0.000 2.124 23 Q HA -0.071 4.268 4.340 -0.002 0.000 0.202 23 Q C 1.862 177.897 176.000 0.059 0.000 0.977 23 Q CA 1.349 57.169 55.803 0.030 0.000 0.850 23 Q CB -0.151 28.579 28.738 -0.013 0.000 0.901 23 Q HN 0.327 nan 8.270 nan 0.000 0.429 24 I N 0.487 121.096 120.570 0.065 0.000 2.163 24 I HA -0.306 3.863 4.170 -0.002 0.000 0.243 24 I C 2.388 178.566 176.117 0.101 0.000 1.085 24 I CA 1.399 62.751 61.300 0.087 0.000 1.347 24 I CB -0.458 37.588 38.000 0.077 0.000 1.044 24 I HN 0.404 nan 8.210 nan 0.000 0.408 25 N N 1.049 119.803 118.700 0.091 0.000 2.188 25 N HA -0.194 4.545 4.740 -0.002 0.000 0.184 25 N C 2.026 177.621 175.510 0.140 0.000 1.018 25 N CA 1.178 54.289 53.050 0.102 0.000 0.858 25 N CB 0.028 38.559 38.487 0.073 0.000 0.989 25 N HN 0.185 nan 8.380 nan 0.000 0.426 26 L N 2.229 123.526 121.223 0.123 0.000 2.046 26 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 26 L C 2.127 179.130 176.870 0.223 0.000 1.077 26 L CA 1.680 56.617 54.840 0.162 0.000 0.747 26 L CB -0.607 41.516 42.059 0.107 0.000 0.896 26 L HN 0.102 nan 8.230 nan 0.000 0.432 27 E N -0.402 119.911 120.200 0.189 0.000 2.106 27 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 27 E C 2.332 179.049 176.600 0.194 0.000 0.984 27 E CA 1.268 57.796 56.400 0.213 0.000 0.806 27 E CB -0.316 29.527 29.700 0.239 0.000 0.750 27 E HN 0.525 nan 8.360 nan 0.000 0.458 28 L N -0.007 121.323 121.223 0.177 0.000 2.093 28 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 28 L C 2.586 179.570 176.870 0.190 0.000 1.085 28 L CA 1.100 56.029 54.840 0.149 0.000 0.755 28 L CB -0.470 41.656 42.059 0.113 0.000 0.904 28 L HN 0.130 nan 8.230 nan 0.000 0.435 29 Y N 0.624 120.995 120.300 0.119 0.000 2.181 29 Y HA -0.280 4.269 4.550 -0.002 0.000 0.288 29 Y C 2.512 178.496 175.900 0.140 0.000 1.146 29 Y CA 1.475 59.666 58.100 0.151 0.000 1.164 29 Y CB -0.111 38.417 38.460 0.113 0.000 0.982 29 Y HN 0.102 nan 8.280 nan 0.000 0.515 30 A N -0.750 122.091 122.820 0.034 0.000 1.940 30 A HA -0.228 4.091 4.320 -0.002 0.000 0.219 30 A C 2.442 180.001 177.584 -0.042 0.000 1.176 30 A CA 1.905 53.882 52.037 -0.100 0.000 0.631 30 A CB -1.409 17.643 19.000 0.087 0.000 0.814 30 A HN 0.533 nan 8.150 nan 0.000 0.446 31 S N -1.986 113.778 115.700 0.106 0.000 2.370 31 S HA -0.197 4.272 4.470 -0.002 0.000 0.226 31 S C 1.950 176.655 174.600 0.175 0.000 1.033 31 S CA 1.639 59.938 58.200 0.164 0.000 1.011 31 S CB -0.517 62.763 63.200 0.134 0.000 0.852 31 S HN 0.607 nan 8.310 nan 0.000 0.457 32 Y N 2.113 122.382 120.300 -0.051 0.000 2.200 32 Y HA -0.032 4.516 4.550 -0.002 0.000 0.290 32 Y C 2.380 178.208 175.900 -0.119 0.000 1.137 32 Y CA 0.760 58.826 58.100 -0.057 0.000 1.163 32 Y CB -0.928 37.500 38.460 -0.054 0.000 0.988 32 Y HN 0.119 nan 8.280 nan 0.000 0.518 33 V N -0.839 118.929 119.914 -0.244 0.000 2.295 33 V HA -0.339 3.780 4.120 -0.002 0.000 0.246 33 V C 2.092 177.976 176.094 -0.349 0.000 1.049 33 V CA 2.111 64.179 62.300 -0.386 0.000 1.024 33 V CB -1.053 30.409 31.823 -0.602 0.000 0.648 33 V HN 0.295 nan 8.190 nan 0.000 0.447 34 Y N -0.576 119.612 120.300 -0.187 0.000 2.274 34 Y HA -0.161 4.388 4.550 -0.002 0.000 0.290 34 Y C 2.135 177.999 175.900 -0.060 0.000 1.145 34 Y CA 1.208 59.209 58.100 -0.165 0.000 1.203 34 Y CB -0.620 37.804 38.460 -0.060 0.000 0.984 34 Y HN 0.197 nan 8.280 nan 0.000 0.533 35 L N -0.934 120.396 121.223 0.178 0.000 2.056 35 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 35 L C 2.576 179.596 176.870 0.250 0.000 1.078 35 L CA 2.073 57.056 54.840 0.238 0.000 0.749 35 L CB -1.094 41.142 42.059 0.295 0.000 0.901 35 L HN 0.161 nan 8.230 nan 0.000 0.433 36 S N -1.009 114.766 115.700 0.124 0.000 2.368 36 S HA -0.220 4.249 4.470 -0.002 0.000 0.225 36 S C 2.048 176.761 174.600 0.187 0.000 1.030 36 S CA 1.692 59.995 58.200 0.172 0.000 0.999 36 S CB -0.254 63.037 63.200 0.152 0.000 0.844 36 S HN 0.516 nan 8.310 nan 0.000 0.459 37 M N 0.699 120.195 119.600 -0.173 0.000 2.117 37 M HA -0.081 4.398 4.480 -0.002 0.000 0.262 37 M C 2.588 178.998 176.300 0.182 0.000 1.065 37 M CA 1.596 56.632 55.300 -0.440 0.000 1.114 37 M CB -0.610 31.383 32.600 -1.012 0.000 1.361 37 M HN 0.460 nan 8.290 nan 0.000 0.408 38 S N -0.130 115.722 115.700 0.255 0.000 2.359 38 S HA -0.207 4.262 4.470 -0.002 0.000 0.222 38 S C 1.703 176.410 174.600 0.178 0.000 1.038 38 S CA 1.605 59.989 58.200 0.306 0.000 1.051 38 S CB -0.421 62.854 63.200 0.126 0.000 0.944 38 S HN 0.490 nan 8.310 nan 0.000 0.433 39 Y N -0.054 120.390 120.300 0.240 0.000 2.571 39 Y HA 0.025 4.573 4.550 -0.002 0.000 0.294 39 Y C 2.012 178.017 175.900 0.174 0.000 1.141 39 Y CA 0.943 59.156 58.100 0.189 0.000 1.308 39 Y CB -0.457 38.090 38.460 0.145 0.000 1.002 39 Y HN 0.553 nan 8.280 nan 0.000 0.551 40 Y N -1.014 119.380 120.300 0.157 0.000 2.263 40 Y HA -0.185 4.364 4.550 -0.002 0.000 0.292 40 Y C 1.395 177.212 175.900 -0.139 0.000 1.130 40 Y CA 1.273 59.367 58.100 -0.009 0.000 1.179 40 Y CB -0.649 37.782 38.460 -0.049 0.000 0.998 40 Y HN 0.031 nan 8.280 nan 0.000 0.532 41 F N 0.244 120.271 119.950 0.129 0.000 2.661 41 F HA 0.003 4.529 4.527 -0.002 0.000 0.298 41 F C 1.812 177.597 175.800 -0.025 0.000 1.137 41 F CA 1.292 59.304 58.000 0.021 0.000 1.454 41 F CB -0.380 38.743 39.000 0.205 0.000 1.103 41 F HN 0.155 nan 8.300 nan 0.000 0.577 42 D N -0.178 120.283 120.400 0.101 0.000 2.349 42 D HA -0.011 4.627 4.640 -0.002 0.000 0.215 42 D C 0.786 177.110 176.300 0.040 0.000 1.016 42 D CA 0.121 54.161 54.000 0.068 0.000 0.870 42 D CB 0.167 40.999 40.800 0.054 0.000 0.917 42 D HN 0.027 nan 8.370 nan 0.000 0.524 43 R N 0.858 121.333 120.500 -0.041 0.000 2.679 43 R HA 0.032 4.371 4.340 -0.002 0.000 0.268 43 R C 1.429 177.698 176.300 -0.052 0.000 1.044 43 R CA 0.544 56.603 56.100 -0.068 0.000 1.105 43 R CB 0.517 30.704 30.300 -0.189 0.000 0.989 43 R HN 0.307 nan 8.270 nan 0.000 0.447 44 D N 1.839 122.225 120.400 -0.024 0.000 2.263 44 D HA -0.179 4.459 4.640 -0.002 0.000 0.208 44 D C 0.322 176.607 176.300 -0.024 0.000 0.971 44 D CA 1.105 55.099 54.000 -0.010 0.000 0.867 44 D CB 0.039 40.840 40.800 0.002 0.000 0.929 44 D HN 0.609 nan 8.370 nan 0.000 0.492 45 D N 0.286 120.653 120.400 -0.055 0.000 2.342 45 D HA 0.014 4.652 4.640 -0.002 0.000 0.221 45 D C 1.517 177.763 176.300 -0.088 0.000 1.101 45 D CA -0.183 53.783 54.000 -0.057 0.000 0.837 45 D CB 0.626 41.395 40.800 -0.051 0.000 0.938 45 D HN 0.265 nan 8.370 nan 0.000 0.508 46 V N -0.034 119.809 119.914 -0.119 0.000 3.278 46 V HA 0.404 4.522 4.120 -0.002 0.000 0.215 46 V C 1.011 177.104 176.094 -0.002 0.000 1.287 46 V CA 0.247 62.468 62.300 -0.132 0.000 1.302 46 V CB -0.596 30.982 31.823 -0.409 0.000 1.228 46 V HN 0.292 nan 8.190 nan 0.000 0.523 47 A N 1.007 123.834 122.820 0.012 0.000 2.519 47 A HA -0.201 4.118 4.320 -0.002 0.000 0.297 47 A C -0.133 177.521 177.584 0.118 0.000 1.472 47 A CA 0.850 52.927 52.037 0.067 0.000 0.739 47 A CB -2.038 16.994 19.000 0.054 0.000 1.096 47 A HN 0.485 nan 8.150 nan 0.000 0.414 48 L N -0.073 121.257 121.223 0.179 0.000 2.384 48 L HA 0.290 4.629 4.340 -0.002 0.000 0.261 48 L C 1.307 178.283 176.870 0.177 0.000 1.024 48 L CA -0.571 54.382 54.840 0.188 0.000 0.899 48 L CB 1.075 43.258 42.059 0.205 0.000 1.243 48 L HN 0.461 nan 8.230 nan 0.000 0.449 49 K N 0.498 120.950 120.400 0.086 0.000 2.152 49 K HA -0.117 4.201 4.320 -0.002 0.000 0.206 49 K C 1.398 178.001 176.600 0.004 0.000 1.048 49 K CA 1.224 57.537 56.287 0.043 0.000 0.933 49 K CB 0.126 32.629 32.500 0.004 0.000 0.721 49 K HN 0.507 nan 8.250 nan 0.000 0.447 50 N N -0.025 118.650 118.700 -0.042 0.000 2.354 50 N HA -0.041 4.698 4.740 -0.002 0.000 0.179 50 N C 1.547 176.935 175.510 -0.204 0.000 1.021 50 N CA 0.878 53.839 53.050 -0.149 0.000 0.887 50 N CB -0.101 38.237 38.487 -0.249 0.000 0.974 50 N HN 0.081 nan 8.380 nan 0.000 0.437 51 F N 1.843 121.631 119.950 -0.270 0.000 2.134 51 F HA -0.084 4.442 4.527 -0.002 0.000 0.299 51 F C 2.425 178.103 175.800 -0.203 0.000 1.097 51 F CA 1.101 58.834 58.000 -0.444 0.000 1.264 51 F CB -0.368 38.121 39.000 -0.852 0.000 1.001 51 F HN 0.007 nan 8.300 nan 0.000 0.479 52 A N 0.013 122.939 122.820 0.176 0.000 1.883 52 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 52 A C 2.196 179.818 177.584 0.063 0.000 1.186 52 A CA 1.853 54.013 52.037 0.205 0.000 0.624 52 A CB -0.617 18.460 19.000 0.128 0.000 0.822 52 A HN 0.338 nan 8.150 nan 0.000 0.444 53 K N -1.919 118.475 120.400 -0.009 0.000 2.097 53 K HA -0.140 4.179 4.320 -0.002 0.000 0.205 53 K C 1.979 178.545 176.600 -0.058 0.000 1.050 53 K CA 1.550 57.810 56.287 -0.044 0.000 0.938 53 K CB -0.365 32.097 32.500 -0.063 0.000 0.718 53 K HN 0.611 nan 8.250 nan 0.000 0.442 54 Y N 0.788 120.927 120.300 -0.268 0.000 2.097 54 Y HA -0.234 4.315 4.550 -0.002 0.000 0.282 54 Y C 1.772 177.481 175.900 -0.319 0.000 1.152 54 Y CA 1.612 59.484 58.100 -0.381 0.000 1.136 54 Y CB -0.380 37.681 38.460 -0.665 0.000 0.975 54 Y HN -0.060 nan 8.280 nan 0.000 0.498 55 F N -1.299 118.641 119.950 -0.017 0.000 2.293 55 F HA -0.162 4.364 4.527 -0.002 0.000 0.300 55 F C 2.120 177.804 175.800 -0.194 0.000 1.086 55 F CA 0.463 58.396 58.000 -0.113 0.000 1.375 55 F CB -0.320 38.764 39.000 0.140 0.000 1.045 55 F HN 0.163 nan 8.300 nan 0.000 0.516 56 L N -0.226 120.991 121.223 -0.011 0.000 2.056 56 L HA -0.229 4.110 4.340 -0.002 0.000 0.207 56 L C 2.541 179.186 176.870 -0.374 0.000 1.078 56 L CA 1.851 56.583 54.840 -0.180 0.000 0.749 56 L CB -1.058 40.904 42.059 -0.161 0.000 0.901 56 L HN 0.210 nan 8.230 nan 0.000 0.433 57 H N -1.182 117.689 119.070 -0.331 0.000 2.353 57 H HA -0.144 4.411 4.556 -0.002 0.000 0.300 57 H C 1.865 176.989 175.328 -0.339 0.000 1.090 57 H CA 1.625 57.501 56.048 -0.286 0.000 1.327 57 H CB 0.387 29.994 29.762 -0.258 0.000 1.383 57 H HN 0.389 nan 8.280 nan 0.000 0.508 58 Q N 0.403 119.880 119.800 -0.539 0.000 2.124 58 Q HA -0.122 4.217 4.340 -0.002 0.000 0.202 58 Q C 2.565 178.262 176.000 -0.504 0.000 0.977 58 Q CA 1.230 56.603 55.803 -0.718 0.000 0.850 58 Q CB -0.654 27.356 28.738 -1.213 0.000 0.901 58 Q HN 0.340 nan 8.270 nan 0.000 0.429 59 S N -0.266 115.248 115.700 -0.311 0.000 2.356 59 S HA -0.181 4.287 4.470 -0.002 0.000 0.223 59 S C 1.728 176.293 174.600 -0.060 0.000 1.032 59 S CA 1.293 59.454 58.200 -0.065 0.000 1.005 59 S CB -0.172 63.017 63.200 -0.018 0.000 0.867 59 S HN 0.565 nan 8.310 nan 0.000 0.449 60 H N 0.167 119.155 119.070 -0.137 0.000 2.389 60 H HA 0.023 4.578 4.556 -0.002 0.000 0.299 60 H C 2.305 177.494 175.328 -0.233 0.000 1.081 60 H CA 1.230 57.192 56.048 -0.145 0.000 1.345 60 H CB 0.081 29.762 29.762 -0.134 0.000 1.393 60 H HN 0.349 nan 8.280 nan 0.000 0.520 61 E N 0.761 120.795 120.200 -0.276 0.000 2.106 61 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 61 E C 2.066 178.326 176.600 -0.567 0.000 0.984 61 E CA 0.631 56.772 56.400 -0.432 0.000 0.806 61 E CB 0.039 29.414 29.700 -0.541 0.000 0.750 61 E HN 0.525 nan 8.360 nan 0.000 0.458 62 E N 0.601 120.598 120.200 -0.338 0.000 2.106 62 E HA -0.175 4.173 4.350 -0.002 0.000 0.192 62 E C 2.115 178.697 176.600 -0.030 0.000 0.984 62 E CA 0.805 57.105 56.400 -0.166 0.000 0.806 62 E CB -0.232 29.518 29.700 0.083 0.000 0.750 62 E HN 0.107 nan 8.360 nan 0.000 0.458 63 R N 1.577 122.072 120.500 -0.009 0.000 2.096 63 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 63 R C 2.035 178.358 176.300 0.038 0.000 1.127 63 R CA 1.729 57.855 56.100 0.043 0.000 0.968 63 R CB -0.270 30.065 30.300 0.058 0.000 0.861 63 R HN 0.126 nan 8.270 nan 0.000 0.440 64 E N -0.629 119.559 120.200 -0.020 0.000 2.072 64 E HA -0.205 4.144 4.350 -0.002 0.000 0.191 64 E C 1.697 178.380 176.600 0.138 0.000 0.985 64 E CA 1.378 57.788 56.400 0.017 0.000 0.801 64 E CB -0.117 29.561 29.700 -0.037 0.000 0.750 64 E HN 0.670 nan 8.360 nan 0.000 0.452 65 H N -0.664 118.458 119.070 0.088 0.000 2.352 65 H HA -0.116 4.439 4.556 -0.002 0.000 0.299 65 H C 2.087 177.570 175.328 0.259 0.000 1.097 65 H CA 0.719 56.880 56.048 0.188 0.000 1.311 65 H CB 0.076 29.994 29.762 0.261 0.000 1.377 65 H HN 0.214 nan 8.280 nan 0.000 0.504 66 A N 1.248 124.251 122.820 0.304 0.000 1.898 66 A HA -0.184 4.134 4.320 -0.002 0.000 0.216 66 A C 2.100 179.785 177.584 0.167 0.000 1.181 66 A CA 1.562 53.727 52.037 0.213 0.000 0.620 66 A CB -0.293 18.799 19.000 0.154 0.000 0.819 66 A HN 0.441 nan 8.150 nan 0.000 0.442 67 E N -0.276 120.006 120.200 0.137 0.000 2.153 67 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 67 E C 1.989 178.657 176.600 0.114 0.000 0.988 67 E CA 1.068 57.526 56.400 0.096 0.000 0.811 67 E CB -0.119 29.620 29.700 0.065 0.000 0.746 67 E HN 0.506 nan 8.360 nan 0.000 0.466 68 K N 0.482 120.985 120.400 0.172 0.000 2.097 68 K HA -0.102 4.217 4.320 -0.002 0.000 0.206 68 K C 2.137 178.888 176.600 0.252 0.000 1.049 68 K CA 0.742 57.153 56.287 0.207 0.000 0.933 68 K CB -0.023 32.624 32.500 0.245 0.000 0.717 68 K HN 0.146 nan 8.250 nan 0.000 0.442 69 L N 0.186 121.566 121.223 0.260 0.000 2.156 69 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 69 L C 2.406 179.308 176.870 0.053 0.000 1.095 69 L CA 0.816 55.751 54.840 0.159 0.000 0.770 69 L CB -0.193 41.946 42.059 0.133 0.000 0.914 69 L HN 0.192 nan 8.230 nan 0.000 0.439 70 M N -0.612 119.025 119.600 0.063 0.000 2.175 70 M HA -0.200 4.278 4.480 -0.002 0.000 0.264 70 M C 2.289 178.586 176.300 -0.006 0.000 1.063 70 M CA 1.476 56.790 55.300 0.023 0.000 1.119 70 M CB -0.180 32.437 32.600 0.028 0.000 1.377 70 M HN -0.000 nan 8.290 nan 0.000 0.415 71 K N 1.022 121.427 120.400 0.008 0.000 2.057 71 K HA -0.141 4.178 4.320 -0.002 0.000 0.206 71 K C 1.698 178.257 176.600 -0.070 0.000 1.050 71 K CA 1.153 57.430 56.287 -0.016 0.000 0.935 71 K CB -0.450 32.059 32.500 0.015 0.000 0.715 71 K HN 0.192 nan 8.250 nan 0.000 0.439 72 L N 0.869 122.023 121.223 -0.116 0.000 2.046 72 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 72 L C 2.320 179.055 176.870 -0.225 0.000 1.077 72 L CA 1.868 56.548 54.840 -0.266 0.000 0.747 72 L CB -0.747 40.965 42.059 -0.578 0.000 0.896 72 L HN 0.312 nan 8.230 nan 0.000 0.432 73 Q N -0.011 119.711 119.800 -0.130 0.000 2.045 73 Q HA -0.256 4.083 4.340 -0.002 0.000 0.206 73 Q C 2.079 178.014 176.000 -0.109 0.000 0.991 73 Q CA 2.380 58.139 55.803 -0.072 0.000 0.851 73 Q CB -0.337 28.399 28.738 -0.003 0.000 0.911 73 Q HN 0.565 nan 8.270 nan 0.000 0.418 74 N N -0.224 118.419 118.700 -0.095 0.000 2.166 74 N HA -0.146 4.592 4.740 -0.002 0.000 0.186 74 N C 1.631 177.068 175.510 -0.123 0.000 1.019 74 N CA 1.273 54.268 53.050 -0.092 0.000 0.856 74 N CB -0.186 38.260 38.487 -0.070 0.000 0.993 74 N HN 0.419 nan 8.380 nan 0.000 0.426 75 Q N 0.017 119.728 119.800 -0.148 0.000 2.135 75 Q HA -0.012 4.327 4.340 -0.002 0.000 0.204 75 Q C 1.313 177.170 176.000 -0.238 0.000 0.981 75 Q CA 0.974 56.677 55.803 -0.166 0.000 0.856 75 Q CB 0.109 28.752 28.738 -0.158 0.000 0.902 75 Q HN 0.225 nan 8.270 nan 0.000 0.425 76 R N -1.052 119.235 120.500 -0.354 0.000 2.299 76 R HA 0.057 4.396 4.340 -0.002 0.000 0.197 76 R C 1.124 177.223 176.300 -0.334 0.000 0.971 76 R CA 0.843 56.627 56.100 -0.526 0.000 1.030 76 R CB 0.410 30.003 30.300 -1.179 0.000 0.932 76 R HN 0.450 nan 8.270 nan 0.000 0.477 77 G N -0.020 108.673 108.800 -0.179 0.000 2.141 77 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.231 77 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.231 77 G C 0.475 175.393 174.900 0.031 0.000 0.984 77 G CA -0.000 45.065 45.100 -0.059 0.000 0.660 77 G HN 0.600 nan 8.290 nan 0.000 0.525 78 G N -0.871 107.966 108.800 0.062 0.000 2.557 78 G HA2 0.624 4.582 3.960 -0.002 0.000 0.292 78 G HA3 0.624 4.582 3.960 -0.002 0.000 0.292 78 G C -0.209 174.716 174.900 0.041 0.000 1.237 78 G CA -0.696 44.513 45.100 0.183 0.000 0.978 78 G HN 0.312 nan 8.290 nan 0.000 0.498 79 R N -0.227 120.284 120.500 0.018 0.000 2.480 79 R HA 0.300 4.639 4.340 -0.002 0.000 0.306 79 R C -0.424 175.723 176.300 -0.256 0.000 0.958 79 R CA -0.727 55.285 56.100 -0.147 0.000 0.861 79 R CB 1.768 31.949 30.300 -0.199 0.000 1.171 79 R HN 0.450 nan 8.270 nan 0.000 0.445 80 I N 3.344 123.746 120.570 -0.280 0.000 2.618 80 I HA 0.036 4.204 4.170 -0.002 0.000 0.284 80 I C -0.241 175.611 176.117 -0.441 0.000 1.146 80 I CA 0.746 61.912 61.300 -0.224 0.000 1.425 80 I CB 0.160 38.081 38.000 -0.130 0.000 1.383 80 I HN 0.260 nan 8.210 nan 0.000 0.562 81 F N 6.702 126.663 119.950 0.019 0.000 2.553 81 F HA 0.463 4.989 4.527 -0.002 0.000 0.335 81 F C -0.179 175.631 175.800 0.016 0.000 1.148 81 F CA -0.486 57.523 58.000 0.014 0.000 0.963 81 F CB 1.098 40.103 39.000 0.010 0.000 1.217 81 F HN 0.157 nan 8.300 nan 0.000 0.441 82 L N 3.653 124.992 121.223 0.193 0.000 2.399 82 L HA 0.553 4.892 4.340 -0.002 0.000 0.266 82 L C -0.224 176.710 176.870 0.107 0.000 1.114 82 L CA -0.571 54.340 54.840 0.118 0.000 0.804 82 L CB 1.214 43.317 42.059 0.073 0.000 1.146 82 L HN 0.562 nan 8.230 nan 0.000 0.451 83 Q N -0.142 119.704 119.800 0.077 0.000 2.587 83 Q HA 0.338 4.677 4.340 -0.002 0.000 0.293 83 Q C -1.470 174.560 176.000 0.050 0.000 1.083 83 Q CA -1.133 54.704 55.803 0.057 0.000 0.792 83 Q CB 1.706 30.471 28.738 0.046 0.000 1.484 83 Q HN 0.421 nan 8.270 nan 0.000 0.446 84 D N 0.769 121.195 120.400 0.043 0.000 2.419 84 D HA 0.100 4.739 4.640 -0.002 0.000 0.236 84 D C -0.533 175.806 176.300 0.066 0.000 1.165 84 D CA 0.608 54.636 54.000 0.047 0.000 0.882 84 D CB 0.510 41.338 40.800 0.046 0.000 1.201 84 D HN 0.280 nan 8.370 nan 0.000 0.443 85 I N 2.733 123.349 120.570 0.076 0.000 2.307 85 I HA 0.036 4.204 4.170 -0.002 0.000 0.289 85 I C 0.480 176.742 176.117 0.242 0.000 1.021 85 I CA -0.808 60.575 61.300 0.138 0.000 1.224 85 I CB 0.761 38.790 38.000 0.048 0.000 1.376 85 I HN -0.041 nan 8.210 nan 0.000 0.470 86 Q N 6.160 126.127 119.800 0.279 0.000 2.364 86 Q HA 0.096 4.435 4.340 -0.002 0.000 0.267 86 Q C -0.004 176.279 176.000 0.472 0.000 0.999 86 Q CA -0.112 55.861 55.803 0.284 0.000 0.886 86 Q CB 0.871 29.681 28.738 0.121 0.000 1.243 86 Q HN 0.580 nan 8.270 nan 0.000 0.415 87 K N 1.721 122.313 120.400 0.319 0.000 2.258 87 K HA 0.363 4.682 4.320 -0.002 0.000 0.264 87 K C -2.291 174.395 176.600 0.143 0.000 1.007 87 K CA -1.412 54.977 56.287 0.169 0.000 0.941 87 K CB -0.250 32.297 32.500 0.077 0.000 0.966 87 K HN 0.154 nan 8.250 nan 0.000 0.480 88 P HA -0.007 nan 4.420 nan 0.000 0.270 88 P C -0.240 177.079 177.300 0.031 0.000 1.223 88 P CA -0.245 62.881 63.100 0.043 0.000 0.785 88 P CB 0.446 32.144 31.700 -0.004 0.000 0.923 89 D N -0.451 119.982 120.400 0.056 0.000 2.183 89 D HA -0.041 4.598 4.640 -0.002 0.000 0.203 89 D C 0.250 176.419 176.300 -0.218 0.000 0.969 89 D CA 1.101 55.076 54.000 -0.042 0.000 0.842 89 D CB -0.016 40.786 40.800 0.004 0.000 0.957 89 D HN 0.280 nan 8.370 nan 0.000 0.484 90 C N 0.596 119.625 119.300 -0.452 0.000 2.454 90 C HA 0.310 4.768 4.460 -0.002 0.000 0.336 90 C C 1.250 175.780 174.990 -0.767 0.000 1.189 90 C CA -0.887 57.654 59.018 -0.795 0.000 1.877 90 C CB 2.080 28.934 27.740 -1.476 0.000 2.348 90 C HN 0.243 nan 8.230 nan 0.000 0.508 91 D N -0.093 119.942 120.400 -0.607 0.000 2.431 91 D HA 0.048 4.687 4.640 -0.002 0.000 0.227 91 D C -0.187 175.845 176.300 -0.447 0.000 1.030 91 D CA 0.738 54.509 54.000 -0.383 0.000 0.897 91 D CB 0.319 40.998 40.800 -0.202 0.000 1.058 91 D HN 0.590 nan 8.370 nan 0.000 0.500 92 D N -0.529 119.505 120.400 -0.611 0.000 2.408 92 D HA 0.092 4.730 4.640 -0.002 0.000 0.243 92 D C -0.345 175.394 176.300 -0.936 0.000 1.075 92 D CA -0.638 53.038 54.000 -0.540 0.000 0.832 92 D CB 0.924 41.592 40.800 -0.219 0.000 1.162 92 D HN -0.057 nan 8.370 nan 0.000 0.515 93 W N 3.161 123.723 121.300 -1.230 0.000 3.353 93 W HA 0.201 4.860 4.660 -0.002 0.000 0.304 93 W C 1.563 177.721 176.519 -0.602 0.000 1.273 93 W CA -0.314 56.475 57.345 -0.927 0.000 1.773 93 W CB 0.261 29.171 29.460 -0.917 0.000 1.095 93 W HN 0.615 nan 8.180 nan 0.000 0.676 94 E N -0.810 119.206 120.200 -0.307 0.000 4.374 94 E HA -0.317 4.032 4.350 -0.002 0.000 0.182 94 E C 0.567 177.238 176.600 0.119 0.000 1.240 94 E CA 2.079 58.468 56.400 -0.019 0.000 2.386 94 E CB -1.448 28.239 29.700 -0.021 0.000 1.805 94 E HN 0.231 nan 8.360 nan 0.000 0.421 95 S N -2.355 113.429 115.700 0.141 0.000 2.636 95 S HA 0.560 5.029 4.470 -0.002 0.000 0.268 95 S C 0.805 175.586 174.600 0.302 0.000 1.159 95 S CA -0.205 58.116 58.200 0.202 0.000 0.815 95 S CB 1.229 64.497 63.200 0.112 0.000 1.130 95 S HN 0.391 nan 8.310 nan 0.000 0.471 96 G N 0.451 109.345 108.800 0.156 0.000 2.421 96 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.216 96 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.216 96 G C 1.226 176.227 174.900 0.169 0.000 1.171 96 G CA 1.125 46.143 45.100 -0.135 0.000 0.775 96 G HN 0.827 nan 8.290 nan 0.000 0.543 97 L N 1.299 122.582 121.223 0.100 0.000 2.046 97 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 97 L C 2.254 179.210 176.870 0.143 0.000 1.077 97 L CA 2.531 57.430 54.840 0.098 0.000 0.747 97 L CB -0.914 41.168 42.059 0.038 0.000 0.896 97 L HN 0.298 nan 8.230 nan 0.000 0.432 98 N N -0.258 118.529 118.700 0.145 0.000 2.120 98 N HA -0.160 4.578 4.740 -0.002 0.000 0.188 98 N C 1.824 177.450 175.510 0.193 0.000 1.024 98 N CA 1.609 54.745 53.050 0.144 0.000 0.852 98 N CB -0.267 38.289 38.487 0.114 0.000 1.003 98 N HN 0.503 nan 8.380 nan 0.000 0.424 99 A N 0.448 123.421 122.820 0.255 0.000 1.902 99 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 99 A C 2.188 179.909 177.584 0.228 0.000 1.181 99 A CA 1.415 53.564 52.037 0.186 0.000 0.623 99 A CB -0.509 18.700 19.000 0.350 0.000 0.818 99 A HN 0.324 nan 8.150 nan 0.000 0.443 100 M N -0.668 119.158 119.600 0.376 0.000 2.175 100 M HA -0.119 4.360 4.480 -0.002 0.000 0.264 100 M C 1.913 178.368 176.300 0.258 0.000 1.063 100 M CA 1.395 56.928 55.300 0.388 0.000 1.119 100 M CB -1.225 31.565 32.600 0.317 0.000 1.377 100 M HN 0.543 nan 8.290 nan 0.000 0.415 101 E N -0.612 119.703 120.200 0.192 0.000 2.106 101 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 101 E C 2.162 178.859 176.600 0.161 0.000 0.984 101 E CA 1.136 57.627 56.400 0.152 0.000 0.806 101 E CB 0.042 29.808 29.700 0.111 0.000 0.750 101 E HN 0.471 nan 8.360 nan 0.000 0.458 102 C N 0.453 119.843 119.300 0.151 0.000 2.440 102 C HA -0.067 4.392 4.460 -0.002 0.000 0.278 102 C C 2.835 177.900 174.990 0.125 0.000 1.295 102 C CA 0.827 59.934 59.018 0.149 0.000 1.738 102 C CB -0.836 27.000 27.740 0.161 0.000 1.987 102 C HN 0.511 nan 8.230 nan 0.000 0.492 103 A N 0.121 123.005 122.820 0.108 0.000 1.933 103 A HA -0.126 4.192 4.320 -0.002 0.000 0.218 103 A C 2.021 179.732 177.584 0.212 0.000 1.175 103 A CA 1.544 53.677 52.037 0.160 0.000 0.628 103 A CB -0.598 18.657 19.000 0.424 0.000 0.814 103 A HN 0.495 nan 8.150 nan 0.000 0.444 104 L N -0.689 120.666 121.223 0.219 0.000 2.046 104 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 104 L C 2.290 179.263 176.870 0.172 0.000 1.077 104 L CA 2.863 57.816 54.840 0.188 0.000 0.747 104 L CB -1.005 41.156 42.059 0.169 0.000 0.896 104 L HN 0.625 nan 8.230 nan 0.000 0.432 105 H N -1.121 118.004 119.070 0.092 0.000 2.353 105 H HA -0.181 4.373 4.556 -0.002 0.000 0.300 105 H C 2.020 177.394 175.328 0.077 0.000 1.090 105 H CA 2.215 58.309 56.048 0.078 0.000 1.327 105 H CB -0.236 29.571 29.762 0.074 0.000 1.383 105 H HN 0.340 nan 8.280 nan 0.000 0.508 106 L N 0.701 121.957 121.223 0.055 0.000 2.012 106 L HA -0.138 4.201 4.340 -0.002 0.000 0.210 106 L C 1.979 178.855 176.870 0.010 0.000 1.073 106 L CA 1.915 56.751 54.840 -0.007 0.000 0.748 106 L CB -0.593 41.441 42.059 -0.041 0.000 0.891 106 L HN 0.296 nan 8.230 nan 0.000 0.431 107 E N 0.051 120.296 120.200 0.074 0.000 2.110 107 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 107 E C 2.219 178.853 176.600 0.056 0.000 0.988 107 E CA 1.253 57.716 56.400 0.105 0.000 0.804 107 E CB -0.182 29.610 29.700 0.154 0.000 0.745 107 E HN 0.574 nan 8.360 nan 0.000 0.458 108 K N 0.535 120.946 120.400 0.019 0.000 2.148 108 K HA -0.067 4.252 4.320 -0.002 0.000 0.204 108 K C 1.881 178.459 176.600 -0.035 0.000 1.050 108 K CA 0.777 57.063 56.287 -0.002 0.000 0.942 108 K CB 0.054 32.553 32.500 -0.002 0.000 0.724 108 K HN -0.022 nan 8.250 nan 0.000 0.446 109 N N 0.300 118.944 118.700 -0.093 0.000 2.142 109 N HA -0.110 4.629 4.740 -0.002 0.000 0.186 109 N C 1.725 177.231 175.510 -0.007 0.000 1.023 109 N CA 0.881 53.881 53.050 -0.082 0.000 0.852 109 N CB -0.259 38.143 38.487 -0.142 0.000 0.998 109 N HN -0.080 nan 8.380 nan 0.000 0.424 110 V N 1.566 121.497 119.914 0.029 0.000 2.407 110 V HA -0.183 3.936 4.120 -0.002 0.000 0.248 110 V C 2.134 178.262 176.094 0.057 0.000 1.055 110 V CA 1.388 63.728 62.300 0.067 0.000 1.049 110 V CB -0.640 31.252 31.823 0.116 0.000 0.662 110 V HN 0.312 nan 8.190 nan 0.000 0.455 111 N N 0.218 118.949 118.700 0.051 0.000 2.120 111 N HA -0.218 4.521 4.740 -0.002 0.000 0.188 111 N C 1.866 177.393 175.510 0.028 0.000 1.024 111 N CA 1.653 54.729 53.050 0.044 0.000 0.852 111 N CB -0.246 38.264 38.487 0.038 0.000 1.003 111 N HN 0.441 nan 8.380 nan 0.000 0.424 112 Q N 0.040 119.850 119.800 0.017 0.000 2.096 112 Q HA -0.043 4.296 4.340 -0.002 0.000 0.204 112 Q C 2.094 178.105 176.000 0.017 0.000 0.982 112 Q CA 1.704 57.514 55.803 0.012 0.000 0.850 112 Q CB -0.881 27.858 28.738 0.003 0.000 0.901 112 Q HN 0.340 nan 8.270 nan 0.000 0.422 113 S N -1.146 114.566 115.700 0.019 0.000 2.383 113 S HA -0.054 4.415 4.470 -0.002 0.000 0.227 113 S C 1.773 176.386 174.600 0.022 0.000 1.026 113 S CA 0.979 59.191 58.200 0.019 0.000 0.981 113 S CB -0.207 63.006 63.200 0.021 0.000 0.818 113 S HN 0.478 nan 8.310 nan 0.000 0.472 114 L N 0.830 122.068 121.223 0.026 0.000 2.093 114 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 114 L C 2.354 179.260 176.870 0.060 0.000 1.085 114 L CA 0.890 55.748 54.840 0.030 0.000 0.755 114 L CB -0.405 41.676 42.059 0.036 0.000 0.904 114 L HN 0.335 nan 8.230 nan 0.000 0.435 115 L N -0.661 120.590 121.223 0.046 0.000 2.093 115 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 115 L C 2.452 179.365 176.870 0.070 0.000 1.085 115 L CA 1.224 56.092 54.840 0.047 0.000 0.755 115 L CB -0.425 41.643 42.059 0.015 0.000 0.904 115 L HN 0.296 nan 8.230 nan 0.000 0.435 116 E N 0.010 120.239 120.200 0.048 0.000 2.106 116 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 116 E C 2.322 178.949 176.600 0.046 0.000 0.984 116 E CA 0.744 57.168 56.400 0.040 0.000 0.806 116 E CB -0.005 29.708 29.700 0.022 0.000 0.750 116 E HN 0.437 nan 8.360 nan 0.000 0.458 117 L N 0.857 122.111 121.223 0.050 0.000 2.056 117 L HA -0.195 4.143 4.340 -0.002 0.000 0.207 117 L C 2.720 179.626 176.870 0.060 0.000 1.078 117 L CA 1.202 56.067 54.840 0.041 0.000 0.749 117 L CB -0.276 41.802 42.059 0.032 0.000 0.901 117 L HN 0.315 nan 8.230 nan 0.000 0.433 118 H N 0.274 119.353 119.070 0.015 0.000 2.389 118 H HA -0.198 4.357 4.556 -0.002 0.000 0.299 118 H C 2.167 177.504 175.328 0.014 0.000 1.081 118 H CA 1.524 57.585 56.048 0.023 0.000 1.345 118 H CB 0.276 30.052 29.762 0.023 0.000 1.393 118 H HN 0.221 nan 8.280 nan 0.000 0.520 119 K N 0.601 121.099 120.400 0.163 0.000 2.057 119 K HA -0.118 4.200 4.320 -0.002 0.000 0.206 119 K C 2.369 178.978 176.600 0.015 0.000 1.050 119 K CA 0.989 57.335 56.287 0.098 0.000 0.935 119 K CB -0.263 32.279 32.500 0.070 0.000 0.715 119 K HN 0.259 nan 8.250 nan 0.000 0.439 120 L N 1.088 122.308 121.223 -0.005 0.000 2.017 120 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 120 L C 2.228 179.056 176.870 -0.070 0.000 1.073 120 L CA 2.148 56.962 54.840 -0.043 0.000 0.745 120 L CB -0.768 41.267 42.059 -0.041 0.000 0.894 120 L HN 0.141 nan 8.230 nan 0.000 0.432 121 A N -1.398 121.376 122.820 -0.077 0.000 1.933 121 A HA -0.195 4.123 4.320 -0.002 0.000 0.218 121 A C 2.262 179.786 177.584 -0.100 0.000 1.175 121 A CA 2.269 54.252 52.037 -0.090 0.000 0.628 121 A CB -1.234 17.691 19.000 -0.126 0.000 0.814 121 A HN 0.546 nan 8.150 nan 0.000 0.444 122 T N 0.139 114.622 114.554 -0.117 0.000 2.737 122 T HA -0.112 4.236 4.350 -0.002 0.000 0.265 122 T C 1.500 176.177 174.700 -0.038 0.000 1.038 122 T CA 1.509 63.569 62.100 -0.067 0.000 1.144 122 T CB -0.403 68.460 68.868 -0.008 0.000 0.866 122 T HN 0.459 nan 8.240 nan 0.000 0.434 123 D N 0.952 121.326 120.400 -0.044 0.000 2.178 123 D HA -0.047 4.592 4.640 -0.002 0.000 0.201 123 D C 1.885 178.141 176.300 -0.073 0.000 0.980 123 D CA 0.892 54.861 54.000 -0.051 0.000 0.842 123 D CB -0.056 40.707 40.800 -0.061 0.000 0.948 123 D HN 0.186 nan 8.370 nan 0.000 0.472 124 K N 0.706 121.051 120.400 -0.092 0.000 2.444 124 K HA 0.063 4.382 4.320 -0.002 0.000 0.193 124 K C 0.021 176.604 176.600 -0.027 0.000 1.024 124 K CA -0.226 56.001 56.287 -0.100 0.000 1.077 124 K CB -0.233 32.180 32.500 -0.145 0.000 0.833 124 K HN 0.054 nan 8.250 nan 0.000 0.517 125 N N 2.654 121.343 118.700 -0.019 0.000 2.696 125 N HA -0.194 4.545 4.740 -0.002 0.000 0.256 125 N C -0.898 174.629 175.510 0.029 0.000 1.031 125 N CA 0.690 53.744 53.050 0.005 0.000 0.730 125 N CB -0.756 37.739 38.487 0.014 0.000 0.894 125 N HN 0.265 nan 8.380 nan 0.000 0.544 126 D N 0.425 120.841 120.400 0.027 0.000 2.460 126 D HA 0.228 4.867 4.640 -0.002 0.000 0.268 126 D C -1.258 175.077 176.300 0.057 0.000 1.153 126 D CA -1.846 52.197 54.000 0.072 0.000 0.929 126 D CB 0.989 41.853 40.800 0.107 0.000 1.015 126 D HN 0.129 nan 8.370 nan 0.000 0.502 127 P HA -0.176 nan 4.420 nan 0.000 0.218 127 P C 1.407 178.757 177.300 0.084 0.000 1.149 127 P CA 0.881 64.016 63.100 0.057 0.000 0.817 127 P CB 0.203 31.942 31.700 0.064 0.000 0.785 128 H N 0.280 119.380 119.070 0.051 0.000 2.357 128 H HA -0.087 4.467 4.556 -0.002 0.000 0.301 128 H C 1.849 177.243 175.328 0.109 0.000 1.082 128 H CA 1.087 57.176 56.048 0.070 0.000 1.342 128 H CB -0.470 29.314 29.762 0.038 0.000 1.389 128 H HN -0.063 nan 8.280 nan 0.000 0.511 129 L N 0.885 122.148 121.223 0.066 0.000 2.093 129 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 129 L C 2.766 179.657 176.870 0.035 0.000 1.085 129 L CA 1.330 56.203 54.840 0.056 0.000 0.755 129 L CB -1.187 40.953 42.059 0.135 0.000 0.904 129 L HN 0.344 nan 8.230 nan 0.000 0.435 130 C N -0.383 118.887 119.300 -0.049 0.000 2.432 130 C HA -0.168 4.291 4.460 -0.002 0.000 0.277 130 C C 2.510 177.533 174.990 0.054 0.000 1.249 130 C CA 1.186 60.112 59.018 -0.154 0.000 1.725 130 C CB -0.989 26.614 27.740 -0.228 0.000 2.028 130 C HN 0.664 nan 8.230 nan 0.000 0.477 131 D N -0.642 119.781 120.400 0.037 0.000 2.144 131 D HA -0.138 4.501 4.640 -0.002 0.000 0.200 131 D C 1.836 178.161 176.300 0.042 0.000 0.978 131 D CA 0.832 54.855 54.000 0.039 0.000 0.833 131 D CB -0.267 40.539 40.800 0.010 0.000 0.961 131 D HN 0.488 nan 8.370 nan 0.000 0.470 132 F N 0.655 120.550 119.950 -0.091 0.000 2.095 132 F HA -0.161 4.364 4.527 -0.002 0.000 0.298 132 F C 1.947 177.874 175.800 0.211 0.000 1.104 132 F CA 1.196 59.224 58.000 0.047 0.000 1.232 132 F CB -0.098 38.871 39.000 -0.053 0.000 0.987 132 F HN -0.043 nan 8.300 nan 0.000 0.475 133 I N 0.746 121.485 120.570 0.282 0.000 2.179 133 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 133 I C 2.310 178.520 176.117 0.154 0.000 1.088 133 I CA 1.512 62.963 61.300 0.251 0.000 1.357 133 I CB -1.511 36.647 38.000 0.262 0.000 1.051 133 I HN 0.304 nan 8.210 nan 0.000 0.409 134 E N 0.318 120.595 120.200 0.127 0.000 2.038 134 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 134 E C 2.144 178.697 176.600 -0.078 0.000 1.000 134 E CA 2.228 58.651 56.400 0.037 0.000 0.803 134 E CB -0.115 29.616 29.700 0.052 0.000 0.750 134 E HN 0.430 nan 8.360 nan 0.000 0.448 135 T N 0.189 114.637 114.554 -0.177 0.000 2.674 135 T HA -0.140 4.209 4.350 -0.002 0.000 0.265 135 T C 1.559 175.951 174.700 -0.513 0.000 1.039 135 T CA 1.323 63.195 62.100 -0.380 0.000 1.150 135 T CB -0.267 68.268 68.868 -0.555 0.000 0.864 135 T HN 0.281 nan 8.240 nan 0.000 0.427 136 H N -1.274 117.583 119.070 -0.355 0.000 2.547 136 H HA 0.170 4.725 4.556 -0.002 0.000 0.272 136 H C 1.269 176.173 175.328 -0.706 0.000 0.971 136 H CA 0.768 56.474 56.048 -0.570 0.000 1.245 136 H CB 0.295 29.530 29.762 -0.878 0.000 1.440 136 H HN 0.448 nan 8.280 nan 0.000 0.540 137 Y N -0.220 119.974 120.300 -0.176 0.000 2.678 137 Y HA 0.110 4.659 4.550 -0.002 0.000 0.274 137 Y C 2.549 178.389 175.900 -0.100 0.000 1.114 137 Y CA -0.200 57.808 58.100 -0.153 0.000 1.274 137 Y CB -0.133 38.261 38.460 -0.111 0.000 1.438 137 Y HN -0.123 nan 8.280 nan 0.000 0.493 138 L N 0.656 121.925 121.223 0.076 0.000 1.990 138 L HA -0.313 4.026 4.340 -0.002 0.000 0.213 138 L C 2.250 179.112 176.870 -0.013 0.000 1.072 138 L CA 2.132 56.985 54.840 0.022 0.000 0.755 138 L CB -0.599 41.453 42.059 -0.011 0.000 0.889 138 L HN 0.426 nan 8.230 nan 0.000 0.432 139 N N -0.194 118.480 118.700 -0.043 0.000 2.244 139 N HA -0.203 4.535 4.740 -0.002 0.000 0.183 139 N C 1.793 177.280 175.510 -0.038 0.000 1.016 139 N CA 0.946 53.969 53.050 -0.046 0.000 0.866 139 N CB 0.237 38.686 38.487 -0.063 0.000 0.980 139 N HN 0.239 nan 8.380 nan 0.000 0.430 140 E N 0.824 120.991 120.200 -0.055 0.000 2.072 140 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 140 E C 1.974 178.580 176.600 0.010 0.000 0.985 140 E CA 1.025 57.402 56.400 -0.038 0.000 0.801 140 E CB -0.097 29.545 29.700 -0.096 0.000 0.750 140 E HN 0.282 nan 8.360 nan 0.000 0.452 141 Q N -0.199 119.615 119.800 0.022 0.000 2.050 141 Q HA -0.088 4.251 4.340 -0.002 0.000 0.202 141 Q C 2.341 178.365 176.000 0.040 0.000 0.980 141 Q CA 1.033 56.868 55.803 0.055 0.000 0.840 141 Q CB -0.622 28.155 28.738 0.064 0.000 0.898 141 Q HN 0.230 nan 8.270 nan 0.000 0.424 142 V N 1.187 121.112 119.914 0.019 0.000 2.343 142 V HA -0.269 3.849 4.120 -0.002 0.000 0.247 142 V C 2.237 178.337 176.094 0.011 0.000 1.051 142 V CA 1.842 64.149 62.300 0.011 0.000 1.036 142 V CB -0.349 31.472 31.823 -0.003 0.000 0.654 142 V HN 0.342 nan 8.190 nan 0.000 0.451 143 K N -0.014 120.389 120.400 0.006 0.000 2.057 143 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 143 K C 2.308 178.916 176.600 0.013 0.000 1.050 143 K CA 1.394 57.682 56.287 0.003 0.000 0.935 143 K CB -0.431 32.068 32.500 -0.002 0.000 0.715 143 K HN 0.469 nan 8.250 nan 0.000 0.439 144 A N 1.349 124.189 122.820 0.035 0.000 1.902 144 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 144 A C 2.120 179.741 177.584 0.061 0.000 1.181 144 A CA 1.404 53.476 52.037 0.058 0.000 0.623 144 A CB -0.627 18.427 19.000 0.091 0.000 0.818 144 A HN 0.189 nan 8.150 nan 0.000 0.443 145 I N -0.765 119.839 120.570 0.057 0.000 2.315 145 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 145 I C 2.489 178.623 176.117 0.029 0.000 1.117 145 I CA 1.748 63.083 61.300 0.057 0.000 1.404 145 I CB -0.152 37.879 38.000 0.052 0.000 1.071 145 I HN 0.256 nan 8.210 nan 0.000 0.419 146 K N 1.455 121.860 120.400 0.009 0.000 2.057 146 K HA -0.225 4.094 4.320 -0.002 0.000 0.206 146 K C 1.957 178.526 176.600 -0.052 0.000 1.050 146 K CA 1.633 57.913 56.287 -0.012 0.000 0.935 146 K CB -0.228 32.264 32.500 -0.014 0.000 0.715 146 K HN 0.329 nan 8.250 nan 0.000 0.439 147 E N 0.006 120.160 120.200 -0.076 0.000 2.051 147 E HA -0.171 4.177 4.350 -0.002 0.000 0.192 147 E C 1.920 178.317 176.600 -0.337 0.000 0.991 147 E CA 1.357 57.631 56.400 -0.209 0.000 0.799 147 E CB -0.131 29.482 29.700 -0.144 0.000 0.748 147 E HN 0.334 nan 8.360 nan 0.000 0.449 148 L N 0.068 121.230 121.223 -0.101 0.000 2.083 148 L HA -0.076 4.263 4.340 -0.002 0.000 0.209 148 L C 2.595 179.486 176.870 0.035 0.000 1.083 148 L CA 1.077 55.931 54.840 0.023 0.000 0.752 148 L CB -0.545 41.608 42.059 0.157 0.000 0.899 148 L HN 0.313 nan 8.230 nan 0.000 0.433 149 G N -0.394 108.414 108.800 0.015 0.000 2.421 149 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.216 149 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.216 149 G C 1.118 176.032 174.900 0.023 0.000 1.171 149 G CA 0.816 45.935 45.100 0.031 0.000 0.775 149 G HN 0.273 nan 8.290 nan 0.000 0.543 150 D N 0.200 120.585 120.400 -0.024 0.000 2.104 150 D HA -0.099 4.540 4.640 -0.002 0.000 0.194 150 D C 2.268 178.638 176.300 0.118 0.000 0.994 150 D CA 0.978 54.984 54.000 0.009 0.000 0.830 150 D CB -0.395 40.375 40.800 -0.050 0.000 0.959 150 D HN 0.273 nan 8.370 nan 0.000 0.452 151 H N 0.032 119.146 119.070 0.074 0.000 2.319 151 H HA -0.037 4.518 4.556 -0.002 0.000 0.299 151 H C 2.429 177.716 175.328 -0.069 0.000 1.092 151 H CA 0.566 56.663 56.048 0.081 0.000 1.302 151 H CB -0.715 29.089 29.762 0.069 0.000 1.373 151 H HN 0.018 nan 8.280 nan 0.000 0.497 152 V N 0.465 120.445 119.914 0.111 0.000 2.343 152 V HA -0.255 3.863 4.120 -0.002 0.000 0.247 152 V C 2.425 178.527 176.094 0.013 0.000 1.051 152 V CA 2.243 64.568 62.300 0.041 0.000 1.036 152 V CB -0.782 31.084 31.823 0.072 0.000 0.654 152 V HN 0.472 nan 8.190 nan 0.000 0.451 153 T N 0.037 114.614 114.554 0.039 0.000 2.708 153 T HA -0.183 4.166 4.350 -0.002 0.000 0.266 153 T C 1.877 176.593 174.700 0.028 0.000 1.037 153 T CA 1.645 63.765 62.100 0.034 0.000 1.146 153 T CB -0.381 68.512 68.868 0.043 0.000 0.865 153 T HN 0.455 nan 8.240 nan 0.000 0.435 154 N N 1.018 119.749 118.700 0.050 0.000 2.120 154 N HA 0.000 4.739 4.740 -0.002 0.000 0.188 154 N C 1.965 177.459 175.510 -0.027 0.000 1.024 154 N CA 0.973 54.065 53.050 0.069 0.000 0.852 154 N CB -0.358 38.269 38.487 0.233 0.000 1.003 154 N HN 0.329 nan 8.380 nan 0.000 0.424 155 L N 1.042 122.148 121.223 -0.195 0.000 2.046 155 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 155 L C 2.620 179.444 176.870 -0.077 0.000 1.077 155 L CA 1.074 55.772 54.840 -0.236 0.000 0.747 155 L CB -0.216 41.632 42.059 -0.352 0.000 0.896 155 L HN 0.111 nan 8.230 nan 0.000 0.432 156 R N -0.112 120.362 120.500 -0.043 0.000 2.073 156 R HA -0.153 4.186 4.340 -0.002 0.000 0.234 156 R C 2.320 178.624 176.300 0.006 0.000 1.134 156 R CA 1.281 57.377 56.100 -0.008 0.000 0.952 156 R CB -0.173 30.130 30.300 0.004 0.000 0.850 156 R HN 0.291 nan 8.270 nan 0.000 0.433 157 K N 0.114 120.522 120.400 0.013 0.000 2.147 157 K HA -0.083 4.235 4.320 -0.002 0.000 0.205 157 K C 1.980 178.598 176.600 0.030 0.000 1.049 157 K CA 1.272 57.574 56.287 0.024 0.000 0.936 157 K CB -0.004 32.515 32.500 0.031 0.000 0.722 157 K HN 0.177 nan 8.250 nan 0.000 0.446 158 M N -0.963 118.658 119.600 0.034 0.000 2.476 158 M HA -0.020 4.458 4.480 -0.002 0.000 0.262 158 M C 0.943 177.268 176.300 0.042 0.000 1.079 158 M CA 1.148 56.478 55.300 0.050 0.000 1.104 158 M CB 0.519 33.164 32.600 0.075 0.000 1.409 158 M HN 0.425 nan 8.290 nan 0.000 0.467 159 G N 0.148 108.965 108.800 0.028 0.000 2.143 159 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.175 159 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.175 159 G C 0.039 174.954 174.900 0.025 0.000 1.004 159 G CA -0.209 44.907 45.100 0.027 0.000 0.671 159 G HN 0.655 nan 8.290 nan 0.000 0.512 160 A N 0.441 123.271 122.820 0.017 0.000 2.351 160 A HA 0.774 5.093 4.320 -0.002 0.000 0.257 160 A C -0.395 177.198 177.584 0.015 0.000 1.087 160 A CA -0.493 51.553 52.037 0.016 0.000 0.798 160 A CB 0.750 19.747 19.000 -0.005 0.000 1.033 160 A HN 0.143 nan 8.150 nan 0.000 0.488 161 P HA 0.051 nan 4.420 nan 0.000 0.267 161 P C 0.911 178.229 177.300 0.031 0.000 1.289 161 P CA 0.236 63.354 63.100 0.029 0.000 0.866 161 P CB 0.391 32.113 31.700 0.036 0.000 1.309 162 E N 0.637 120.853 120.200 0.026 0.000 2.118 162 E HA -0.118 4.231 4.350 -0.002 0.000 0.195 162 E C 0.327 176.943 176.600 0.027 0.000 0.992 162 E CA 0.914 57.328 56.400 0.024 0.000 0.804 162 E CB -0.486 29.226 29.700 0.019 0.000 0.741 162 E HN 0.072 nan 8.360 nan 0.000 0.458 163 S N -0.006 115.713 115.700 0.032 0.000 2.416 163 S HA 0.394 4.862 4.470 -0.002 0.000 0.287 163 S C 0.836 175.467 174.600 0.052 0.000 1.139 163 S CA -0.004 58.219 58.200 0.039 0.000 1.058 163 S CB 1.035 64.261 63.200 0.043 0.000 0.967 163 S HN 0.325 nan 8.310 nan 0.000 0.495 164 G N 4.325 113.154 108.800 0.047 0.000 2.448 164 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.218 164 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.218 164 G C 1.163 176.120 174.900 0.094 0.000 1.135 164 G CA 0.461 45.599 45.100 0.062 0.000 0.784 164 G HN 0.668 nan 8.290 nan 0.000 0.543 165 L N 1.146 122.413 121.223 0.074 0.000 2.093 165 L HA 0.228 4.567 4.340 -0.002 0.000 0.208 165 L C 3.007 179.981 176.870 0.173 0.000 1.085 165 L CA 1.855 56.753 54.840 0.097 0.000 0.755 165 L CB -0.471 41.620 42.059 0.053 0.000 0.904 165 L HN 0.204 nan 8.230 nan 0.000 0.435 166 A N -0.556 122.346 122.820 0.137 0.000 1.858 166 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 166 A C 2.152 179.858 177.584 0.203 0.000 1.190 166 A CA 1.890 54.017 52.037 0.150 0.000 0.617 166 A CB -0.666 18.391 19.000 0.095 0.000 0.827 166 A HN 0.584 nan 8.150 nan 0.000 0.443 167 E N -1.665 118.643 120.200 0.181 0.000 2.110 167 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 167 E C 1.884 178.669 176.600 0.308 0.000 0.988 167 E CA 1.471 58.006 56.400 0.226 0.000 0.804 167 E CB -0.345 29.414 29.700 0.098 0.000 0.745 167 E HN 0.819 nan 8.360 nan 0.000 0.458 168 Y N 1.568 121.949 120.300 0.135 0.000 2.181 168 Y HA -0.183 4.366 4.550 -0.002 0.000 0.288 168 Y C 2.032 177.980 175.900 0.080 0.000 1.146 168 Y CA 1.356 59.517 58.100 0.101 0.000 1.164 168 Y CB -0.157 38.336 38.460 0.056 0.000 0.982 168 Y HN -0.081 nan 8.280 nan 0.000 0.515 169 L N -1.319 120.057 121.223 0.254 0.000 2.109 169 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 169 L C 2.264 179.172 176.870 0.064 0.000 1.086 169 L CA 1.225 56.145 54.840 0.134 0.000 0.760 169 L CB -0.639 41.583 42.059 0.272 0.000 0.910 169 L HN 0.278 nan 8.230 nan 0.000 0.437 170 F N 1.042 120.997 119.950 0.008 0.000 2.146 170 F HA -0.264 4.262 4.527 -0.001 0.000 0.298 170 F C 2.398 178.070 175.800 -0.213 0.000 1.096 170 F CA 1.815 59.777 58.000 -0.063 0.000 1.275 170 F CB -0.243 38.750 39.000 -0.011 0.000 1.008 170 F HN 0.175 nan 8.300 nan 0.000 0.480 171 D N 0.200 120.590 120.400 -0.017 0.000 2.123 171 D HA -0.200 4.438 4.640 -0.002 0.000 0.196 171 D C 1.853 177.923 176.300 -0.384 0.000 0.992 171 D CA 1.261 55.133 54.000 -0.213 0.000 0.833 171 D CB 0.097 40.918 40.800 0.036 0.000 0.954 171 D HN 0.260 nan 8.370 nan 0.000 0.455 172 K N -0.153 119.988 120.400 -0.431 0.000 2.021 172 K HA -0.077 4.242 4.320 -0.002 0.000 0.205 172 K C 2.262 178.590 176.600 -0.453 0.000 1.047 172 K CA 1.022 57.008 56.287 -0.501 0.000 0.943 172 K CB -0.812 31.279 32.500 -0.681 0.000 0.725 172 K HN 0.457 nan 8.250 nan 0.000 0.439 173 H N -0.313 118.593 119.070 -0.274 0.000 2.482 173 H HA 0.045 4.599 4.556 -0.002 0.000 0.286 173 H C 1.613 176.723 175.328 -0.364 0.000 1.017 173 H CA 1.274 57.168 56.048 -0.256 0.000 1.322 173 H CB 0.504 30.168 29.762 -0.165 0.000 1.426 173 H HN 0.108 nan 8.280 nan 0.000 0.546 174 T N -0.191 114.057 114.554 -0.510 0.000 3.044 174 T HA 0.102 4.451 4.350 -0.002 0.000 0.237 174 T C 1.801 176.089 174.700 -0.687 0.000 1.001 174 T CA 0.298 61.972 62.100 -0.709 0.000 1.160 174 T CB 0.138 68.193 68.868 -1.355 0.000 0.889 174 T HN 0.124 nan 8.240 nan 0.000 0.442 175 L N 0.935 121.660 121.223 -0.830 0.000 2.492 175 L HA 0.295 4.634 4.340 -0.002 0.000 0.223 175 L C 1.569 178.186 176.870 -0.422 0.000 1.132 175 L CA -0.186 54.251 54.840 -0.672 0.000 0.850 175 L CB -0.460 41.085 42.059 -0.856 0.000 0.966 175 L HN 0.200 nan 8.230 nan 0.000 0.454 176 G N 0.000 108.578 108.800 -0.370 0.000 5.446 176 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 176 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 176 G CA 0.000 44.943 45.100 -0.261 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925