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 3ajp_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYHQ DSEAAINRQI NLELYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERE HAEKLMKLQN QRGGRIFLQD IKKPDCDDWE SGLNAMECAL DATA SEQUENCE HLEKNVNQSL LELHKLATDK NDPHLCDFIE THYLNAQVKA 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 0.000 174.695 174.700 -0.008 0.000 1.109 5 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 5 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 6 S N 2.440 118.137 115.700 -0.004 0.000 2.549 6 S HA 0.119 4.587 4.470 -0.002 0.000 0.286 6 S C 1.707 176.300 174.600 -0.013 0.000 1.314 6 S CA 0.571 58.766 58.200 -0.007 0.000 1.062 6 S CB 0.782 63.980 63.200 -0.005 0.000 0.865 6 S HN 0.782 nan 8.310 nan 0.000 0.498 7 Q N 3.466 123.257 119.800 -0.015 0.000 2.364 7 Q HA -0.081 4.258 4.340 -0.002 0.000 0.209 7 Q C 1.435 177.420 176.000 -0.025 0.000 0.977 7 Q CA 1.728 57.521 55.803 -0.018 0.000 0.885 7 Q CB -0.526 28.202 28.738 -0.016 0.000 0.941 7 Q HN 0.719 nan 8.270 nan 0.000 0.464 8 V N -2.143 117.752 119.914 -0.033 0.000 3.471 8 V HA 0.191 4.309 4.120 -0.002 0.000 0.258 8 V C 1.138 177.197 176.094 -0.058 0.000 1.192 8 V CA -0.118 62.152 62.300 -0.050 0.000 1.116 8 V CB -0.465 31.318 31.823 -0.066 0.000 0.792 8 V HN 0.187 nan 8.190 nan 0.000 0.459 9 R N 1.725 122.203 120.500 -0.037 0.000 2.489 9 R HA 0.326 4.664 4.340 -0.002 0.000 0.287 9 R C -0.264 176.031 176.300 -0.008 0.000 1.053 9 R CA 0.306 56.396 56.100 -0.017 0.000 1.036 9 R CB 0.213 30.529 30.300 0.027 0.000 0.966 9 R HN 0.721 nan 8.270 nan 0.000 0.432 10 Q N 3.565 123.365 119.800 -0.000 0.000 2.364 10 Q HA 0.058 4.397 4.340 -0.002 0.000 0.251 10 Q C -1.117 174.910 176.000 0.044 0.000 0.927 10 Q CA -0.519 55.289 55.803 0.008 0.000 0.924 10 Q CB 1.119 29.844 28.738 -0.022 0.000 1.419 10 Q HN 0.818 nan 8.270 nan 0.000 0.427 11 N N 2.098 120.836 118.700 0.063 0.000 2.725 11 N HA -0.259 4.480 4.740 -0.002 0.000 0.249 11 N C -2.110 173.507 175.510 0.178 0.000 1.103 11 N CA 1.017 54.123 53.050 0.092 0.000 0.707 11 N CB -0.874 37.656 38.487 0.072 0.000 1.043 11 N HN 0.559 nan 8.380 nan 0.000 0.553 12 Y N 1.389 121.690 120.300 0.002 0.000 2.464 12 Y HA 0.362 4.911 4.550 -0.002 0.000 0.326 12 Y C 0.119 176.033 175.900 0.023 0.000 0.969 12 Y CA -1.168 56.940 58.100 0.013 0.000 1.270 12 Y CB 0.154 38.604 38.460 -0.017 0.000 1.103 12 Y HN 0.173 nan 8.280 nan 0.000 0.491 13 H N 4.770 123.705 119.070 -0.227 0.000 2.707 13 H HA 0.020 4.574 4.556 -0.002 0.000 0.359 13 H C 1.038 176.163 175.328 -0.339 0.000 1.113 13 H CA 1.012 56.931 56.048 -0.215 0.000 1.422 13 H CB 1.365 31.038 29.762 -0.147 0.000 1.443 13 H HN 0.909 nan 8.280 nan 0.000 0.591 14 Q N 2.604 122.200 119.800 -0.339 0.000 2.181 14 Q HA -0.163 4.175 4.340 -0.002 0.000 0.205 14 Q C 0.638 176.617 176.000 -0.036 0.000 0.980 14 Q CA 1.859 57.550 55.803 -0.187 0.000 0.862 14 Q CB 0.131 28.756 28.738 -0.188 0.000 0.905 14 Q HN 0.561 nan 8.270 nan 0.000 0.429 15 D N 0.836 121.386 120.400 0.250 0.000 2.144 15 D HA -0.082 4.557 4.640 -0.002 0.000 0.199 15 D C 1.925 178.190 176.300 -0.059 0.000 0.984 15 D CA 1.497 55.540 54.000 0.072 0.000 0.834 15 D CB -0.120 40.670 40.800 -0.016 0.000 0.955 15 D HN 0.278 nan 8.370 nan 0.000 0.465 16 S N 0.337 115.956 115.700 -0.134 0.000 2.355 16 S HA -0.162 4.307 4.470 -0.002 0.000 0.222 16 S C 1.836 176.280 174.600 -0.260 0.000 1.031 16 S CA 0.942 59.014 58.200 -0.214 0.000 0.993 16 S CB -0.167 62.861 63.200 -0.286 0.000 0.859 16 S HN 0.359 nan 8.310 nan 0.000 0.453 17 E N 1.432 121.349 120.200 -0.473 0.000 2.065 17 E HA -0.252 4.097 4.350 -0.002 0.000 0.201 17 E C 2.098 178.671 176.600 -0.044 0.000 1.016 17 E CA 1.361 57.622 56.400 -0.232 0.000 0.818 17 E CB -0.291 29.279 29.700 -0.217 0.000 0.749 17 E HN 0.486 nan 8.360 nan 0.000 0.453 18 A N 0.941 123.730 122.820 -0.052 0.000 1.898 18 A HA -0.047 4.272 4.320 -0.002 0.000 0.216 18 A C 2.405 180.001 177.584 0.021 0.000 1.181 18 A CA 1.779 53.818 52.037 0.002 0.000 0.620 18 A CB -0.785 18.209 19.000 -0.011 0.000 0.819 18 A HN 0.439 nan 8.150 nan 0.000 0.442 19 A N -0.105 122.713 122.820 -0.005 0.000 1.940 19 A HA -0.082 4.236 4.320 -0.002 0.000 0.219 19 A C 1.995 179.593 177.584 0.023 0.000 1.176 19 A CA 1.621 53.662 52.037 0.006 0.000 0.631 19 A CB -0.463 18.530 19.000 -0.012 0.000 0.814 19 A HN 0.414 nan 8.150 nan 0.000 0.446 20 I N 0.523 121.112 120.570 0.032 0.000 2.315 20 I HA -0.173 3.996 4.170 -0.002 0.000 0.248 20 I C 1.851 178.006 176.117 0.064 0.000 1.117 20 I CA 1.152 62.483 61.300 0.051 0.000 1.404 20 I CB -1.490 36.563 38.000 0.088 0.000 1.071 20 I HN 0.318 nan 8.210 nan 0.000 0.419 21 N N 1.177 119.927 118.700 0.082 0.000 2.120 21 N HA -0.161 4.578 4.740 -0.002 0.000 0.188 21 N C 1.933 177.494 175.510 0.084 0.000 1.024 21 N CA 1.113 54.226 53.050 0.104 0.000 0.852 21 N CB -0.275 38.314 38.487 0.170 0.000 1.003 21 N HN 0.394 nan 8.380 nan 0.000 0.424 22 R N 0.425 120.968 120.500 0.072 0.000 2.096 22 R HA -0.106 4.232 4.340 -0.002 0.000 0.235 22 R C 2.105 178.434 176.300 0.049 0.000 1.127 22 R CA 1.041 57.174 56.100 0.055 0.000 0.968 22 R CB -0.171 30.155 30.300 0.042 0.000 0.861 22 R HN 0.200 nan 8.270 nan 0.000 0.440 23 Q N 1.117 120.943 119.800 0.044 0.000 2.119 23 Q HA -0.070 4.268 4.340 -0.002 0.000 0.201 23 Q C 1.835 177.876 176.000 0.068 0.000 0.972 23 Q CA 1.375 57.202 55.803 0.040 0.000 0.847 23 Q CB -0.109 28.629 28.738 -0.000 0.000 0.903 23 Q HN 0.323 nan 8.270 nan 0.000 0.433 24 I N 0.675 121.288 120.570 0.072 0.000 2.163 24 I HA -0.330 3.838 4.170 -0.002 0.000 0.243 24 I C 2.413 178.586 176.117 0.094 0.000 1.085 24 I CA 1.460 62.814 61.300 0.090 0.000 1.347 24 I CB -0.527 37.520 38.000 0.079 0.000 1.044 24 I HN 0.422 nan 8.210 nan 0.000 0.408 25 N N 1.150 119.895 118.700 0.074 0.000 2.120 25 N HA -0.210 4.528 4.740 -0.002 0.000 0.188 25 N C 2.016 177.604 175.510 0.130 0.000 1.024 25 N CA 1.378 54.474 53.050 0.077 0.000 0.852 25 N CB -0.029 38.481 38.487 0.040 0.000 1.003 25 N HN 0.195 nan 8.380 nan 0.000 0.424 26 L N 2.127 123.424 121.223 0.123 0.000 2.083 26 L HA -0.064 4.275 4.340 -0.002 0.000 0.209 26 L C 2.143 179.154 176.870 0.235 0.000 1.083 26 L CA 1.598 56.542 54.840 0.174 0.000 0.752 26 L CB -0.574 41.556 42.059 0.119 0.000 0.899 26 L HN 0.088 nan 8.230 nan 0.000 0.433 27 E N -0.317 120.001 120.200 0.196 0.000 2.072 27 E HA -0.183 4.165 4.350 -0.002 0.000 0.191 27 E C 2.308 179.022 176.600 0.189 0.000 0.985 27 E CA 1.382 57.914 56.400 0.220 0.000 0.801 27 E CB -0.365 29.482 29.700 0.245 0.000 0.750 27 E HN 0.520 nan 8.360 nan 0.000 0.452 28 L N -0.039 121.285 121.223 0.167 0.000 2.093 28 L HA -0.176 4.162 4.340 -0.002 0.000 0.208 28 L C 2.603 179.580 176.870 0.178 0.000 1.085 28 L CA 1.155 56.075 54.840 0.133 0.000 0.755 28 L CB -0.542 41.573 42.059 0.094 0.000 0.904 28 L HN 0.123 nan 8.230 nan 0.000 0.435 29 Y N 0.814 121.183 120.300 0.115 0.000 2.145 29 Y HA -0.314 4.234 4.550 -0.002 0.000 0.286 29 Y C 2.524 178.511 175.900 0.144 0.000 1.145 29 Y CA 1.571 59.762 58.100 0.151 0.000 1.148 29 Y CB -0.161 38.367 38.460 0.113 0.000 0.981 29 Y HN 0.102 nan 8.280 nan 0.000 0.507 30 A N -0.821 122.033 122.820 0.058 0.000 1.940 30 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 30 A C 2.448 180.029 177.584 -0.005 0.000 1.176 30 A CA 1.900 53.902 52.037 -0.058 0.000 0.631 30 A CB -1.393 17.683 19.000 0.127 0.000 0.814 30 A HN 0.540 nan 8.150 nan 0.000 0.446 31 S N -2.003 113.751 115.700 0.090 0.000 2.370 31 S HA -0.188 4.280 4.470 -0.002 0.000 0.226 31 S C 1.949 176.630 174.600 0.136 0.000 1.033 31 S CA 1.586 59.854 58.200 0.114 0.000 1.011 31 S CB -0.503 62.746 63.200 0.081 0.000 0.852 31 S HN 0.613 nan 8.310 nan 0.000 0.457 32 Y N 2.053 122.307 120.300 -0.078 0.000 2.242 32 Y HA 0.010 4.559 4.550 -0.002 0.000 0.291 32 Y C 2.359 178.175 175.900 -0.139 0.000 1.137 32 Y CA 0.641 58.693 58.100 -0.081 0.000 1.181 32 Y CB -0.887 37.528 38.460 -0.074 0.000 0.989 32 Y HN 0.118 nan 8.280 nan 0.000 0.527 33 V N -0.832 118.929 119.914 -0.254 0.000 2.343 33 V HA -0.325 3.794 4.120 -0.002 0.000 0.247 33 V C 2.046 177.913 176.094 -0.380 0.000 1.051 33 V CA 2.027 64.087 62.300 -0.399 0.000 1.036 33 V CB -0.984 30.479 31.823 -0.600 0.000 0.654 33 V HN 0.290 nan 8.190 nan 0.000 0.451 34 Y N -0.617 119.551 120.300 -0.221 0.000 2.293 34 Y HA -0.127 4.422 4.550 -0.002 0.000 0.291 34 Y C 2.121 177.962 175.900 -0.098 0.000 1.137 34 Y CA 1.168 59.143 58.100 -0.209 0.000 1.202 34 Y CB -0.543 37.850 38.460 -0.111 0.000 0.990 34 Y HN 0.196 nan 8.280 nan 0.000 0.537 35 L N -0.889 120.424 121.223 0.150 0.000 2.017 35 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 35 L C 2.580 179.605 176.870 0.258 0.000 1.073 35 L CA 2.177 57.147 54.840 0.218 0.000 0.745 35 L CB -1.171 41.049 42.059 0.269 0.000 0.894 35 L HN 0.162 nan 8.230 nan 0.000 0.432 36 S N -0.954 114.829 115.700 0.139 0.000 2.356 36 S HA -0.241 4.227 4.470 -0.002 0.000 0.223 36 S C 2.063 176.770 174.600 0.178 0.000 1.032 36 S CA 1.812 60.127 58.200 0.191 0.000 1.005 36 S CB -0.291 63.019 63.200 0.182 0.000 0.867 36 S HN 0.526 nan 8.310 nan 0.000 0.449 37 M N 0.741 120.189 119.600 -0.254 0.000 2.108 37 M HA -0.102 4.376 4.480 -0.002 0.000 0.261 37 M C 2.586 178.985 176.300 0.165 0.000 1.066 37 M CA 1.711 56.686 55.300 -0.541 0.000 1.107 37 M CB -0.643 31.284 32.600 -1.122 0.000 1.356 37 M HN 0.463 nan 8.290 nan 0.000 0.406 38 S N -0.263 115.578 115.700 0.235 0.000 2.359 38 S HA -0.202 4.267 4.470 -0.002 0.000 0.223 38 S C 1.731 176.438 174.600 0.178 0.000 1.039 38 S CA 1.594 59.972 58.200 0.297 0.000 1.042 38 S CB -0.372 62.884 63.200 0.093 0.000 0.915 38 S HN 0.487 nan 8.310 nan 0.000 0.439 39 Y N -0.110 120.340 120.300 0.250 0.000 2.439 39 Y HA 0.034 4.582 4.550 -0.002 0.000 0.292 39 Y C 2.100 178.104 175.900 0.175 0.000 1.130 39 Y CA 0.954 59.172 58.100 0.195 0.000 1.254 39 Y CB -0.589 37.960 38.460 0.149 0.000 1.000 39 Y HN 0.507 nan 8.280 nan 0.000 0.554 40 Y N -0.442 119.966 120.300 0.180 0.000 2.165 40 Y HA -0.306 4.243 4.550 -0.002 0.000 0.286 40 Y C 1.439 177.233 175.900 -0.177 0.000 1.155 40 Y CA 1.599 59.692 58.100 -0.011 0.000 1.164 40 Y CB -0.755 37.688 38.460 -0.029 0.000 0.978 40 Y HN 0.062 nan 8.280 nan 0.000 0.513 41 F N -0.126 119.894 119.950 0.116 0.000 2.748 41 F HA 0.019 4.545 4.527 -0.002 0.000 0.299 41 F C 1.814 177.599 175.800 -0.026 0.000 1.154 41 F CA 1.187 59.194 58.000 0.013 0.000 1.446 41 F CB -0.322 38.807 39.000 0.214 0.000 1.112 41 F HN 0.130 nan 8.300 nan 0.000 0.584 42 D N -0.087 120.368 120.400 0.092 0.000 2.349 42 D HA -0.004 4.635 4.640 -0.002 0.000 0.215 42 D C 0.754 177.073 176.300 0.032 0.000 1.016 42 D CA 0.112 54.152 54.000 0.065 0.000 0.870 42 D CB 0.178 41.019 40.800 0.069 0.000 0.917 42 D HN 0.027 nan 8.370 nan 0.000 0.524 43 R N 0.328 120.791 120.500 -0.062 0.000 2.623 43 R HA 0.075 4.414 4.340 -0.002 0.000 0.271 43 R C 1.071 177.331 176.300 -0.067 0.000 1.043 43 R CA 0.612 56.659 56.100 -0.087 0.000 1.083 43 R CB 0.476 30.645 30.300 -0.219 0.000 0.974 43 R HN 0.290 nan 8.270 nan 0.000 0.436 44 D N 0.556 120.938 120.400 -0.031 0.000 2.263 44 D HA -0.184 4.455 4.640 -0.002 0.000 0.208 44 D C 0.480 176.762 176.300 -0.030 0.000 0.971 44 D CA 1.145 55.136 54.000 -0.015 0.000 0.867 44 D CB 0.094 40.893 40.800 -0.001 0.000 0.929 44 D HN 0.607 nan 8.370 nan 0.000 0.492 45 D N -0.303 120.059 120.400 -0.063 0.000 2.368 45 D HA 0.020 4.659 4.640 -0.002 0.000 0.218 45 D C 1.185 177.425 176.300 -0.100 0.000 1.112 45 D CA -0.206 53.756 54.000 -0.063 0.000 0.834 45 D CB 0.544 41.311 40.800 -0.054 0.000 0.953 45 D HN 0.352 nan 8.370 nan 0.000 0.505 46 V N -0.114 119.716 119.914 -0.141 0.000 3.161 46 V HA 0.415 4.534 4.120 -0.002 0.000 0.221 46 V C 1.050 177.132 176.094 -0.020 0.000 1.296 46 V CA 0.245 62.445 62.300 -0.166 0.000 1.306 46 V CB -0.467 31.052 31.823 -0.506 0.000 1.171 46 V HN 0.294 nan 8.190 nan 0.000 0.513 47 A N 0.936 123.753 122.820 -0.005 0.000 2.739 47 A HA -0.204 4.115 4.320 -0.002 0.000 0.296 47 A C -0.073 177.585 177.584 0.124 0.000 1.488 47 A CA 0.854 52.928 52.037 0.062 0.000 0.746 47 A CB -2.126 16.906 19.000 0.053 0.000 1.047 47 A HN 0.485 nan 8.150 nan 0.000 0.477 48 L N -0.358 120.979 121.223 0.190 0.000 2.335 48 L HA 0.297 4.635 4.340 -0.002 0.000 0.268 48 L C 1.388 178.383 176.870 0.208 0.000 1.037 48 L CA -0.500 54.468 54.840 0.214 0.000 0.895 48 L CB 1.026 43.226 42.059 0.236 0.000 1.266 48 L HN 0.415 nan 8.230 nan 0.000 0.439 49 K N 0.724 121.188 120.400 0.107 0.000 2.147 49 K HA -0.084 4.235 4.320 -0.002 0.000 0.205 49 K C 1.323 177.938 176.600 0.025 0.000 1.049 49 K CA 1.013 57.337 56.287 0.061 0.000 0.936 49 K CB 0.190 32.701 32.500 0.018 0.000 0.722 49 K HN 0.544 nan 8.250 nan 0.000 0.446 50 N N 0.013 118.705 118.700 -0.013 0.000 2.333 50 N HA -0.036 4.703 4.740 -0.002 0.000 0.178 50 N C 1.581 176.984 175.510 -0.178 0.000 1.018 50 N CA 0.812 53.789 53.050 -0.122 0.000 0.882 50 N CB -0.093 38.256 38.487 -0.229 0.000 0.984 50 N HN 0.060 nan 8.380 nan 0.000 0.434 51 F N 2.041 121.838 119.950 -0.254 0.000 2.095 51 F HA -0.140 4.386 4.527 -0.002 0.000 0.298 51 F C 2.481 178.172 175.800 -0.180 0.000 1.104 51 F CA 1.243 58.986 58.000 -0.428 0.000 1.232 51 F CB -0.556 37.945 39.000 -0.832 0.000 0.987 51 F HN 0.010 nan 8.300 nan 0.000 0.475 52 A N -0.067 122.878 122.820 0.209 0.000 1.883 52 A HA -0.286 4.032 4.320 -0.002 0.000 0.217 52 A C 2.240 179.857 177.584 0.056 0.000 1.186 52 A CA 2.121 54.277 52.037 0.199 0.000 0.624 52 A CB -0.880 18.186 19.000 0.111 0.000 0.822 52 A HN 0.386 nan 8.150 nan 0.000 0.444 53 K N -1.826 118.572 120.400 -0.004 0.000 2.063 53 K HA -0.237 4.082 4.320 -0.002 0.000 0.208 53 K C 1.972 178.548 176.600 -0.041 0.000 1.048 53 K CA 1.900 58.169 56.287 -0.030 0.000 0.928 53 K CB -0.460 32.009 32.500 -0.052 0.000 0.713 53 K HN 0.504 nan 8.250 nan 0.000 0.442 54 Y N 0.554 120.701 120.300 -0.255 0.000 2.097 54 Y HA -0.230 4.318 4.550 -0.003 0.000 0.282 54 Y C 1.682 177.411 175.900 -0.286 0.000 1.152 54 Y CA 2.077 59.960 58.100 -0.361 0.000 1.136 54 Y CB -0.517 37.549 38.460 -0.658 0.000 0.975 54 Y HN 0.067 nan 8.280 nan 0.000 0.498 55 F N -1.170 118.736 119.950 -0.073 0.000 2.234 55 F HA -0.179 4.347 4.527 -0.002 0.000 0.299 55 F C 2.168 177.836 175.800 -0.221 0.000 1.087 55 F CA 0.522 58.425 58.000 -0.162 0.000 1.340 55 F CB -0.365 38.709 39.000 0.123 0.000 1.031 55 F HN 0.175 nan 8.300 nan 0.000 0.500 56 L N 0.008 121.230 121.223 -0.002 0.000 2.056 56 L HA -0.232 4.107 4.340 -0.002 0.000 0.207 56 L C 2.396 179.103 176.870 -0.271 0.000 1.078 56 L CA 1.931 56.689 54.840 -0.138 0.000 0.749 56 L CB -0.942 41.068 42.059 -0.082 0.000 0.901 56 L HN 0.135 nan 8.230 nan 0.000 0.433 57 H N -1.265 117.664 119.070 -0.234 0.000 2.353 57 H HA -0.139 4.416 4.556 -0.002 0.000 0.300 57 H C 2.100 177.240 175.328 -0.313 0.000 1.090 57 H CA 1.872 57.805 56.048 -0.191 0.000 1.327 57 H CB 0.133 29.778 29.762 -0.194 0.000 1.383 57 H HN 0.347 nan 8.280 nan 0.000 0.508 58 Q N -0.052 119.415 119.800 -0.556 0.000 2.135 58 Q HA -0.153 4.186 4.340 -0.002 0.000 0.204 58 Q C 2.599 178.240 176.000 -0.599 0.000 0.981 58 Q CA 1.417 56.741 55.803 -0.798 0.000 0.856 58 Q CB -0.671 27.230 28.738 -1.396 0.000 0.902 58 Q HN 0.469 nan 8.270 nan 0.000 0.425 59 S N -0.145 115.316 115.700 -0.398 0.000 2.356 59 S HA -0.179 4.290 4.470 -0.002 0.000 0.223 59 S C 1.713 176.185 174.600 -0.214 0.000 1.032 59 S CA 1.290 59.382 58.200 -0.179 0.000 1.005 59 S CB -0.165 62.946 63.200 -0.148 0.000 0.867 59 S HN 0.556 nan 8.310 nan 0.000 0.449 60 H N 0.638 119.606 119.070 -0.170 0.000 2.387 60 H HA 0.036 4.591 4.556 -0.002 0.000 0.299 60 H C 2.344 177.510 175.328 -0.270 0.000 1.090 60 H CA 1.559 57.503 56.048 -0.173 0.000 1.332 60 H CB -0.036 29.640 29.762 -0.143 0.000 1.386 60 H HN 0.532 nan 8.280 nan 0.000 0.516 61 E N 0.629 120.626 120.200 -0.338 0.000 2.110 61 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 61 E C 1.937 178.147 176.600 -0.650 0.000 0.988 61 E CA 0.843 56.966 56.400 -0.462 0.000 0.804 61 E CB 0.112 29.496 29.700 -0.527 0.000 0.745 61 E HN 0.518 nan 8.360 nan 0.000 0.458 62 E N 0.602 120.528 120.200 -0.456 0.000 2.150 62 E HA -0.184 4.164 4.350 -0.002 0.000 0.193 62 E C 2.056 178.585 176.600 -0.118 0.000 0.985 62 E CA 0.751 56.963 56.400 -0.314 0.000 0.814 62 E CB -0.134 29.564 29.700 -0.003 0.000 0.752 62 E HN 0.050 nan 8.360 nan 0.000 0.466 63 R N 1.866 122.325 120.500 -0.069 0.000 2.092 63 R HA -0.106 4.233 4.340 -0.002 0.000 0.231 63 R C 1.814 178.125 176.300 0.018 0.000 1.119 63 R CA 1.585 57.691 56.100 0.012 0.000 0.970 63 R CB -0.299 30.026 30.300 0.042 0.000 0.864 63 R HN 0.149 nan 8.270 nan 0.000 0.440 64 E N -0.747 119.431 120.200 -0.038 0.000 2.085 64 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 64 E C 1.936 178.621 176.600 0.142 0.000 0.994 64 E CA 1.692 58.103 56.400 0.018 0.000 0.801 64 E CB -0.260 29.428 29.700 -0.020 0.000 0.743 64 E HN 0.680 nan 8.360 nan 0.000 0.453 65 H N -0.061 119.056 119.070 0.078 0.000 2.387 65 H HA -0.059 4.496 4.556 -0.002 0.000 0.299 65 H C 2.206 177.691 175.328 0.262 0.000 1.090 65 H CA 0.511 56.671 56.048 0.186 0.000 1.332 65 H CB 0.027 29.943 29.762 0.257 0.000 1.386 65 H HN 0.183 nan 8.280 nan 0.000 0.516 66 A N 1.410 124.407 122.820 0.294 0.000 1.873 66 A HA -0.193 4.126 4.320 -0.002 0.000 0.215 66 A C 2.105 179.795 177.584 0.177 0.000 1.186 66 A CA 1.607 53.772 52.037 0.212 0.000 0.616 66 A CB -0.337 18.749 19.000 0.144 0.000 0.823 66 A HN 0.438 nan 8.150 nan 0.000 0.442 67 E N -0.459 119.827 120.200 0.143 0.000 2.118 67 E HA -0.230 4.118 4.350 -0.002 0.000 0.195 67 E C 2.058 178.739 176.600 0.135 0.000 0.992 67 E CA 1.445 57.911 56.400 0.110 0.000 0.804 67 E CB -0.141 29.603 29.700 0.074 0.000 0.741 67 E HN 0.669 nan 8.360 nan 0.000 0.458 68 K N 0.885 121.398 120.400 0.187 0.000 2.148 68 K HA -0.112 4.207 4.320 -0.002 0.000 0.204 68 K C 2.028 178.824 176.600 0.328 0.000 1.050 68 K CA 0.650 57.071 56.287 0.223 0.000 0.942 68 K CB 0.069 32.685 32.500 0.193 0.000 0.724 68 K HN 0.068 nan 8.250 nan 0.000 0.446 69 L N 0.383 121.808 121.223 0.336 0.000 2.109 69 L HA -0.104 4.234 4.340 -0.002 0.000 0.207 69 L C 2.451 179.385 176.870 0.107 0.000 1.086 69 L CA 0.981 55.965 54.840 0.239 0.000 0.760 69 L CB -0.181 41.989 42.059 0.186 0.000 0.910 69 L HN 0.233 nan 8.230 nan 0.000 0.437 70 M N -0.606 119.058 119.600 0.107 0.000 2.132 70 M HA -0.229 4.250 4.480 -0.002 0.000 0.263 70 M C 2.349 178.675 176.300 0.043 0.000 1.065 70 M CA 1.616 56.956 55.300 0.067 0.000 1.122 70 M CB -0.352 32.288 32.600 0.065 0.000 1.365 70 M HN 0.098 nan 8.290 nan 0.000 0.411 71 K N 0.828 121.262 120.400 0.056 0.000 2.063 71 K HA -0.193 4.126 4.320 -0.002 0.000 0.208 71 K C 2.035 178.628 176.600 -0.012 0.000 1.048 71 K CA 1.185 57.493 56.287 0.034 0.000 0.928 71 K CB -0.214 32.322 32.500 0.061 0.000 0.713 71 K HN 0.258 nan 8.250 nan 0.000 0.442 72 L N 1.512 122.709 121.223 -0.044 0.000 2.046 72 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 72 L C 2.341 179.083 176.870 -0.213 0.000 1.077 72 L CA 1.950 56.656 54.840 -0.222 0.000 0.747 72 L CB -1.039 40.641 42.059 -0.631 0.000 0.896 72 L HN 0.356 nan 8.230 nan 0.000 0.432 73 Q N 0.634 120.367 119.800 -0.112 0.000 2.045 73 Q HA -0.242 4.097 4.340 -0.002 0.000 0.206 73 Q C 1.944 177.894 176.000 -0.084 0.000 0.991 73 Q CA 2.450 58.222 55.803 -0.051 0.000 0.851 73 Q CB -0.200 28.562 28.738 0.040 0.000 0.911 73 Q HN 0.494 nan 8.270 nan 0.000 0.418 74 N N -0.240 118.426 118.700 -0.056 0.000 2.188 74 N HA -0.135 4.603 4.740 -0.002 0.000 0.184 74 N C 1.649 177.100 175.510 -0.097 0.000 1.018 74 N CA 1.253 54.271 53.050 -0.053 0.000 0.858 74 N CB -0.192 38.282 38.487 -0.022 0.000 0.989 74 N HN 0.425 nan 8.380 nan 0.000 0.426 75 Q N 0.048 119.775 119.800 -0.121 0.000 2.096 75 Q HA -0.019 4.319 4.340 -0.002 0.000 0.204 75 Q C 1.354 177.216 176.000 -0.229 0.000 0.982 75 Q CA 1.059 56.777 55.803 -0.142 0.000 0.850 75 Q CB 0.105 28.772 28.738 -0.117 0.000 0.901 75 Q HN 0.187 nan 8.270 nan 0.000 0.422 76 R N -1.112 119.171 120.500 -0.362 0.000 2.297 76 R HA 0.072 4.411 4.340 -0.002 0.000 0.197 76 R C 1.056 177.134 176.300 -0.369 0.000 0.943 76 R CA 0.823 56.589 56.100 -0.557 0.000 1.038 76 R CB 0.456 30.001 30.300 -1.260 0.000 0.957 76 R HN 0.450 nan 8.270 nan 0.000 0.484 77 G N 0.103 108.783 108.800 -0.201 0.000 2.132 77 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.234 77 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.234 77 G C 0.490 175.406 174.900 0.027 0.000 0.989 77 G CA 0.048 45.108 45.100 -0.068 0.000 0.676 77 G HN 0.588 nan 8.290 nan 0.000 0.522 78 G N -0.901 107.940 108.800 0.068 0.000 2.580 78 G HA2 0.594 4.553 3.960 -0.002 0.000 0.278 78 G HA3 0.594 4.553 3.960 -0.002 0.000 0.278 78 G C -0.128 174.832 174.900 0.099 0.000 1.212 78 G CA -0.644 44.579 45.100 0.205 0.000 0.939 78 G HN 0.305 nan 8.290 nan 0.000 0.513 79 R N -0.198 120.358 120.500 0.094 0.000 2.437 79 R HA 0.311 4.650 4.340 -0.002 0.000 0.310 79 R C -0.211 176.153 176.300 0.107 0.000 0.955 79 R CA -0.759 55.386 56.100 0.075 0.000 0.851 79 R CB 1.664 31.994 30.300 0.050 0.000 1.161 79 R HN 0.452 nan 8.270 nan 0.000 0.446 80 I N 3.287 123.921 120.570 0.106 0.000 2.618 80 I HA 0.022 4.190 4.170 -0.002 0.000 0.284 80 I C 0.003 176.245 176.117 0.208 0.000 1.146 80 I CA 0.414 61.791 61.300 0.129 0.000 1.425 80 I CB 0.181 38.232 38.000 0.085 0.000 1.383 80 I HN 0.322 nan 8.210 nan 0.000 0.562 81 F N 7.992 127.957 119.950 0.025 0.000 2.496 81 F HA 0.521 5.047 4.527 -0.002 0.000 0.341 81 F C -0.920 174.893 175.800 0.022 0.000 1.134 81 F CA -0.681 57.330 58.000 0.020 0.000 0.968 81 F CB 0.741 39.751 39.000 0.016 0.000 1.205 81 F HN 0.154 nan 8.300 nan 0.000 0.436 82 L N 5.501 126.529 121.223 -0.326 0.000 2.379 82 L HA 0.511 4.849 4.340 -0.002 0.000 0.269 82 L C -0.171 176.413 176.870 -0.476 0.000 1.084 82 L CA -0.729 53.939 54.840 -0.286 0.000 0.802 82 L CB 1.225 43.196 42.059 -0.146 0.000 1.175 82 L HN 0.489 nan 8.230 nan 0.000 0.448 83 Q N 0.375 120.007 119.800 -0.281 0.000 2.496 83 Q HA 0.337 4.676 4.340 -0.002 0.000 0.286 83 Q C -1.334 174.601 176.000 -0.109 0.000 1.103 83 Q CA -0.992 54.673 55.803 -0.229 0.000 0.813 83 Q CB 1.653 30.291 28.738 -0.167 0.000 1.444 83 Q HN 0.442 nan 8.270 nan 0.000 0.443 84 D N 0.976 121.334 120.400 -0.071 0.000 2.506 84 D HA 0.046 4.684 4.640 -0.002 0.000 0.234 84 D C -0.036 176.275 176.300 0.019 0.000 1.143 84 D CA 0.693 54.680 54.000 -0.021 0.000 0.871 84 D CB 0.435 41.236 40.800 0.001 0.000 1.190 84 D HN 0.276 nan 8.370 nan 0.000 0.459 85 I N 2.872 123.470 120.570 0.046 0.000 2.301 85 I HA 0.037 4.206 4.170 -0.002 0.000 0.292 85 I C 0.814 177.082 176.117 0.252 0.000 1.046 85 I CA -0.783 60.597 61.300 0.135 0.000 1.282 85 I CB 0.466 38.503 38.000 0.062 0.000 1.409 85 I HN -0.117 nan 8.210 nan 0.000 0.484 86 K N 6.823 127.397 120.400 0.290 0.000 2.382 86 K HA 0.087 4.406 4.320 -0.002 0.000 0.275 86 K C 0.165 177.041 176.600 0.460 0.000 1.009 86 K CA -0.274 56.186 56.287 0.289 0.000 0.970 86 K CB 0.654 33.234 32.500 0.134 0.000 0.934 86 K HN 0.593 nan 8.250 nan 0.000 0.479 87 K N 2.312 122.887 120.400 0.293 0.000 2.380 87 K HA 0.142 4.461 4.320 -0.002 0.000 0.267 87 K C -2.326 174.319 176.600 0.076 0.000 0.990 87 K CA -1.186 55.149 56.287 0.080 0.000 0.946 87 K CB -0.330 32.182 32.500 0.019 0.000 0.937 87 K HN 0.155 nan 8.250 nan 0.000 0.491 88 P HA -0.077 nan 4.420 nan 0.000 0.270 88 P C -0.038 177.274 177.300 0.020 0.000 1.223 88 P CA -0.169 62.932 63.100 0.002 0.000 0.785 88 P CB 0.453 32.158 31.700 0.009 0.000 0.923 89 D N -0.080 120.364 120.400 0.072 0.000 2.263 89 D HA -0.118 4.521 4.640 -0.002 0.000 0.208 89 D C 0.282 176.432 176.300 -0.250 0.000 0.971 89 D CA 0.713 54.686 54.000 -0.045 0.000 0.867 89 D CB -0.171 40.631 40.800 0.003 0.000 0.929 89 D HN 0.208 nan 8.370 nan 0.000 0.492 90 C N 0.584 119.570 119.300 -0.524 0.000 2.561 90 C HA 0.288 4.746 4.460 -0.002 0.000 0.319 90 C C 0.820 175.269 174.990 -0.901 0.000 1.198 90 C CA -0.652 57.834 59.018 -0.887 0.000 1.665 90 C CB 1.755 28.595 27.740 -1.500 0.000 2.258 90 C HN 0.097 nan 8.230 nan 0.000 0.493 91 D N 0.784 120.797 120.400 -0.646 0.000 2.338 91 D HA 0.097 4.735 4.640 -0.002 0.000 0.224 91 D C -0.192 175.814 176.300 -0.490 0.000 0.967 91 D CA 1.040 54.785 54.000 -0.424 0.000 0.896 91 D CB 0.104 40.772 40.800 -0.221 0.000 1.028 91 D HN 0.704 nan 8.370 nan 0.000 0.493 92 D N -0.379 119.685 120.400 -0.560 0.000 2.392 92 D HA 0.058 4.696 4.640 -0.002 0.000 0.228 92 D C -0.112 175.725 176.300 -0.771 0.000 1.074 92 D CA -0.637 53.083 54.000 -0.467 0.000 0.838 92 D CB 0.472 41.157 40.800 -0.190 0.000 1.067 92 D HN -0.018 nan 8.370 nan 0.000 0.511 93 W N 3.355 124.069 121.300 -0.977 0.000 3.292 93 W HA 0.142 4.801 4.660 -0.002 0.000 0.263 93 W C 1.502 177.655 176.519 -0.609 0.000 1.318 93 W CA -0.230 56.627 57.345 -0.813 0.000 1.663 93 W CB 0.144 29.088 29.460 -0.859 0.000 1.114 93 W HN 0.593 nan 8.180 nan 0.000 0.706 94 E N -1.168 118.816 120.200 -0.361 0.000 4.724 94 E HA -0.297 4.052 4.350 -0.002 0.000 0.169 94 E C 0.513 177.168 176.600 0.092 0.000 1.223 94 E CA 1.735 58.102 56.400 -0.054 0.000 2.386 94 E CB -1.545 28.132 29.700 -0.038 0.000 1.790 94 E HN 0.243 nan 8.360 nan 0.000 0.449 95 S N -2.272 113.502 115.700 0.123 0.000 2.627 95 S HA 0.515 4.984 4.470 -0.002 0.000 0.268 95 S C 0.780 175.584 174.600 0.341 0.000 1.130 95 S CA -0.271 58.056 58.200 0.211 0.000 0.819 95 S CB 1.125 64.396 63.200 0.120 0.000 1.100 95 S HN 0.359 nan 8.310 nan 0.000 0.465 96 G N 0.575 109.509 108.800 0.224 0.000 2.446 96 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.217 96 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.217 96 G C 1.227 176.257 174.900 0.216 0.000 1.168 96 G CA 1.200 46.269 45.100 -0.052 0.000 0.771 96 G HN 0.882 nan 8.290 nan 0.000 0.551 97 L N 1.335 122.631 121.223 0.122 0.000 2.012 97 L HA -0.056 4.283 4.340 -0.002 0.000 0.210 97 L C 2.286 179.247 176.870 0.150 0.000 1.073 97 L CA 2.610 57.513 54.840 0.105 0.000 0.748 97 L CB -0.919 41.167 42.059 0.045 0.000 0.891 97 L HN 0.310 nan 8.230 nan 0.000 0.431 98 N N -0.396 118.396 118.700 0.153 0.000 2.166 98 N HA -0.144 4.594 4.740 -0.002 0.000 0.186 98 N C 1.788 177.414 175.510 0.193 0.000 1.019 98 N CA 1.510 54.647 53.050 0.144 0.000 0.856 98 N CB -0.229 38.322 38.487 0.106 0.000 0.993 98 N HN 0.505 nan 8.380 nan 0.000 0.426 99 A N 0.525 123.500 122.820 0.258 0.000 1.877 99 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 99 A C 2.181 179.882 177.584 0.194 0.000 1.186 99 A CA 1.420 53.560 52.037 0.171 0.000 0.620 99 A CB -0.519 18.673 19.000 0.320 0.000 0.822 99 A HN 0.299 nan 8.150 nan 0.000 0.443 100 M N -0.279 119.546 119.600 0.375 0.000 2.108 100 M HA -0.169 4.310 4.480 -0.002 0.000 0.261 100 M C 1.909 178.358 176.300 0.248 0.000 1.066 100 M CA 1.633 57.164 55.300 0.385 0.000 1.107 100 M CB -1.475 31.315 32.600 0.318 0.000 1.356 100 M HN 0.548 nan 8.290 nan 0.000 0.406 101 E N -0.721 119.590 120.200 0.184 0.000 2.106 101 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 101 E C 2.226 178.917 176.600 0.152 0.000 0.984 101 E CA 1.334 57.824 56.400 0.149 0.000 0.806 101 E CB -0.272 29.495 29.700 0.111 0.000 0.750 101 E HN 0.581 nan 8.360 nan 0.000 0.458 102 C N 0.857 120.238 119.300 0.135 0.000 2.440 102 C HA -0.012 4.446 4.460 -0.002 0.000 0.278 102 C C 2.887 177.924 174.990 0.079 0.000 1.295 102 C CA 1.078 60.169 59.018 0.122 0.000 1.738 102 C CB -0.854 26.981 27.740 0.159 0.000 1.987 102 C HN 0.464 nan 8.230 nan 0.000 0.492 103 A N 0.317 123.167 122.820 0.049 0.000 1.902 103 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 103 A C 2.094 179.780 177.584 0.169 0.000 1.181 103 A CA 1.797 53.879 52.037 0.075 0.000 0.623 103 A CB -0.870 18.339 19.000 0.349 0.000 0.818 103 A HN 0.643 nan 8.150 nan 0.000 0.443 104 L N -0.640 120.702 121.223 0.198 0.000 2.012 104 L HA -0.193 4.145 4.340 -0.002 0.000 0.210 104 L C 2.310 179.272 176.870 0.154 0.000 1.073 104 L CA 2.913 57.857 54.840 0.173 0.000 0.748 104 L CB -0.983 41.171 42.059 0.159 0.000 0.891 104 L HN 0.632 nan 8.230 nan 0.000 0.431 105 H N -1.373 117.745 119.070 0.080 0.000 2.353 105 H HA -0.183 4.372 4.556 -0.002 0.000 0.300 105 H C 2.040 177.411 175.328 0.071 0.000 1.090 105 H CA 2.126 58.217 56.048 0.071 0.000 1.327 105 H CB -0.142 29.662 29.762 0.069 0.000 1.383 105 H HN 0.350 nan 8.280 nan 0.000 0.508 106 L N 0.720 122.031 121.223 0.147 0.000 2.012 106 L HA -0.150 4.188 4.340 -0.002 0.000 0.210 106 L C 1.930 178.838 176.870 0.062 0.000 1.073 106 L CA 1.896 56.788 54.840 0.086 0.000 0.748 106 L CB -0.539 41.514 42.059 -0.010 0.000 0.891 106 L HN 0.307 nan 8.230 nan 0.000 0.431 107 E N 0.060 120.313 120.200 0.089 0.000 2.106 107 E HA -0.213 4.135 4.350 -0.002 0.000 0.192 107 E C 2.183 178.820 176.600 0.061 0.000 0.984 107 E CA 1.199 57.667 56.400 0.113 0.000 0.806 107 E CB -0.181 29.612 29.700 0.155 0.000 0.750 107 E HN 0.597 nan 8.360 nan 0.000 0.458 108 K N 0.659 121.067 120.400 0.014 0.000 2.097 108 K HA -0.071 4.248 4.320 -0.002 0.000 0.205 108 K C 1.939 178.506 176.600 -0.055 0.000 1.050 108 K CA 0.817 57.088 56.287 -0.026 0.000 0.938 108 K CB -0.005 32.462 32.500 -0.055 0.000 0.718 108 K HN -0.024 nan 8.250 nan 0.000 0.442 109 N N 0.607 119.248 118.700 -0.098 0.000 2.084 109 N HA -0.125 4.614 4.740 -0.002 0.000 0.190 109 N C 1.793 177.309 175.510 0.009 0.000 1.030 109 N CA 0.976 53.984 53.050 -0.069 0.000 0.849 109 N CB -0.333 38.113 38.487 -0.067 0.000 1.012 109 N HN -0.071 nan 8.380 nan 0.000 0.423 110 V N 1.484 121.429 119.914 0.051 0.000 2.407 110 V HA -0.183 3.936 4.120 -0.002 0.000 0.248 110 V C 2.124 178.259 176.094 0.068 0.000 1.055 110 V CA 1.408 63.759 62.300 0.086 0.000 1.049 110 V CB -0.630 31.276 31.823 0.138 0.000 0.662 110 V HN 0.321 nan 8.190 nan 0.000 0.455 111 N N 0.240 118.973 118.700 0.055 0.000 2.120 111 N HA -0.219 4.520 4.740 -0.002 0.000 0.188 111 N C 1.948 177.475 175.510 0.028 0.000 1.024 111 N CA 1.838 54.915 53.050 0.045 0.000 0.852 111 N CB -0.242 38.265 38.487 0.034 0.000 1.003 111 N HN 0.602 nan 8.380 nan 0.000 0.424 112 Q N -0.475 119.333 119.800 0.014 0.000 2.124 112 Q HA -0.110 4.228 4.340 -0.002 0.000 0.202 112 Q C 1.948 177.959 176.000 0.017 0.000 0.977 112 Q CA 1.576 57.384 55.803 0.008 0.000 0.850 112 Q CB -0.319 28.415 28.738 -0.006 0.000 0.901 112 Q HN 0.348 nan 8.270 nan 0.000 0.429 113 S N -0.277 115.436 115.700 0.023 0.000 2.382 113 S HA -0.086 4.383 4.470 -0.002 0.000 0.228 113 S C 1.848 176.465 174.600 0.029 0.000 1.027 113 S CA 0.911 59.126 58.200 0.025 0.000 0.991 113 S CB -0.172 63.047 63.200 0.030 0.000 0.823 113 S HN 0.472 nan 8.310 nan 0.000 0.469 114 L N 0.835 122.079 121.223 0.035 0.000 2.093 114 L HA -0.001 4.337 4.340 -0.002 0.000 0.208 114 L C 2.343 179.256 176.870 0.071 0.000 1.085 114 L CA 0.843 55.707 54.840 0.041 0.000 0.755 114 L CB -0.411 41.677 42.059 0.048 0.000 0.904 114 L HN 0.330 nan 8.230 nan 0.000 0.435 115 L N -0.644 120.611 121.223 0.053 0.000 2.093 115 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 115 L C 2.464 179.378 176.870 0.073 0.000 1.085 115 L CA 1.214 56.085 54.840 0.053 0.000 0.755 115 L CB -0.461 41.607 42.059 0.015 0.000 0.904 115 L HN 0.274 nan 8.230 nan 0.000 0.435 116 E N 0.185 120.414 120.200 0.048 0.000 2.077 116 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 116 E C 2.323 178.951 176.600 0.046 0.000 0.989 116 E CA 0.948 57.371 56.400 0.039 0.000 0.800 116 E CB -0.094 29.619 29.700 0.021 0.000 0.746 116 E HN 0.402 nan 8.360 nan 0.000 0.452 117 L N 0.863 122.116 121.223 0.051 0.000 2.046 117 L HA -0.227 4.111 4.340 -0.002 0.000 0.208 117 L C 2.716 179.624 176.870 0.062 0.000 1.077 117 L CA 1.377 56.242 54.840 0.042 0.000 0.747 117 L CB -0.314 41.767 42.059 0.036 0.000 0.896 117 L HN 0.351 nan 8.230 nan 0.000 0.432 118 H N 0.522 119.604 119.070 0.019 0.000 2.357 118 H HA -0.231 4.324 4.556 -0.002 0.000 0.301 118 H C 2.205 177.543 175.328 0.015 0.000 1.082 118 H CA 1.985 58.050 56.048 0.027 0.000 1.342 118 H CB 0.170 29.949 29.762 0.029 0.000 1.389 118 H HN 0.304 nan 8.280 nan 0.000 0.511 119 K N 0.321 120.825 120.400 0.173 0.000 2.063 119 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 119 K C 2.368 178.977 176.600 0.015 0.000 1.048 119 K CA 1.498 57.844 56.287 0.099 0.000 0.928 119 K CB -0.211 32.327 32.500 0.064 0.000 0.713 119 K HN 0.210 nan 8.250 nan 0.000 0.442 120 L N 1.081 122.297 121.223 -0.010 0.000 2.017 120 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 120 L C 2.302 179.124 176.870 -0.079 0.000 1.073 120 L CA 2.158 56.965 54.840 -0.055 0.000 0.745 120 L CB -0.853 41.171 42.059 -0.057 0.000 0.894 120 L HN 0.236 nan 8.230 nan 0.000 0.432 121 A N -1.385 121.384 122.820 -0.086 0.000 1.908 121 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 121 A C 2.275 179.793 177.584 -0.112 0.000 1.181 121 A CA 2.486 54.461 52.037 -0.103 0.000 0.627 121 A CB -1.331 17.579 19.000 -0.149 0.000 0.818 121 A HN 0.551 nan 8.150 nan 0.000 0.445 122 T N 0.066 114.541 114.554 -0.131 0.000 2.708 122 T HA -0.127 4.221 4.350 -0.002 0.000 0.266 122 T C 1.553 176.233 174.700 -0.033 0.000 1.037 122 T CA 1.529 63.592 62.100 -0.061 0.000 1.146 122 T CB -0.451 68.426 68.868 0.015 0.000 0.865 122 T HN 0.463 nan 8.240 nan 0.000 0.435 123 D N 0.977 121.353 120.400 -0.040 0.000 2.149 123 D HA -0.060 4.578 4.640 -0.002 0.000 0.198 123 D C 1.822 178.083 176.300 -0.065 0.000 0.990 123 D CA 0.966 54.936 54.000 -0.049 0.000 0.839 123 D CB -0.057 40.704 40.800 -0.065 0.000 0.948 123 D HN 0.216 nan 8.370 nan 0.000 0.460 124 K N 0.920 121.271 120.400 -0.082 0.000 2.437 124 K HA 0.071 4.390 4.320 -0.002 0.000 0.198 124 K C -0.095 176.499 176.600 -0.010 0.000 1.024 124 K CA -0.220 56.024 56.287 -0.072 0.000 1.148 124 K CB -0.211 32.221 32.500 -0.113 0.000 0.860 124 K HN 0.099 nan 8.250 nan 0.000 0.515 125 N N 2.620 121.314 118.700 -0.010 0.000 2.714 125 N HA -0.198 4.540 4.740 -0.002 0.000 0.253 125 N C -0.754 174.773 175.510 0.029 0.000 1.024 125 N CA 0.733 53.789 53.050 0.010 0.000 0.726 125 N CB -0.813 37.685 38.487 0.018 0.000 0.908 125 N HN 0.283 nan 8.380 nan 0.000 0.542 126 D N 0.460 120.874 120.400 0.024 0.000 2.485 126 D HA 0.209 4.847 4.640 -0.002 0.000 0.256 126 D C -1.254 175.079 176.300 0.054 0.000 1.141 126 D CA -1.877 52.163 54.000 0.065 0.000 0.942 126 D CB 0.968 41.823 40.800 0.092 0.000 1.003 126 D HN 0.146 nan 8.370 nan 0.000 0.507 127 P HA -0.148 nan 4.420 nan 0.000 0.221 127 P C 1.404 178.759 177.300 0.091 0.000 1.150 127 P CA 0.706 63.841 63.100 0.058 0.000 0.800 127 P CB 0.229 31.967 31.700 0.064 0.000 0.787 128 H N 0.430 119.532 119.070 0.053 0.000 2.353 128 H HA -0.096 4.458 4.556 -0.002 0.000 0.300 128 H C 1.787 177.184 175.328 0.114 0.000 1.090 128 H CA 1.136 57.229 56.048 0.074 0.000 1.327 128 H CB -0.364 29.425 29.762 0.044 0.000 1.383 128 H HN -0.034 nan 8.280 nan 0.000 0.508 129 L N 0.753 122.035 121.223 0.098 0.000 2.109 129 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 129 L C 2.746 179.649 176.870 0.056 0.000 1.086 129 L CA 1.251 56.136 54.840 0.075 0.000 0.760 129 L CB -1.158 40.983 42.059 0.137 0.000 0.910 129 L HN 0.325 nan 8.230 nan 0.000 0.437 130 C N -0.017 119.258 119.300 -0.042 0.000 2.413 130 C HA -0.204 4.255 4.460 -0.002 0.000 0.276 130 C C 2.549 177.588 174.990 0.082 0.000 1.236 130 C CA 1.302 60.238 59.018 -0.137 0.000 1.735 130 C CB -1.097 26.523 27.740 -0.200 0.000 2.031 130 C HN 0.737 nan 8.230 nan 0.000 0.474 131 D N -0.604 119.826 120.400 0.050 0.000 2.144 131 D HA -0.180 4.459 4.640 -0.002 0.000 0.199 131 D C 1.882 178.207 176.300 0.042 0.000 0.984 131 D CA 1.066 55.088 54.000 0.038 0.000 0.834 131 D CB -0.316 40.485 40.800 0.002 0.000 0.955 131 D HN 0.497 nan 8.370 nan 0.000 0.465 132 F N 0.760 120.651 119.950 -0.098 0.000 2.095 132 F HA -0.101 4.425 4.527 -0.002 0.000 0.298 132 F C 1.946 177.868 175.800 0.204 0.000 1.104 132 F CA 1.475 59.499 58.000 0.041 0.000 1.232 132 F CB -0.256 38.716 39.000 -0.047 0.000 0.987 132 F HN -0.002 nan 8.300 nan 0.000 0.475 133 I N 0.369 121.130 120.570 0.317 0.000 2.179 133 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 133 I C 2.337 178.554 176.117 0.166 0.000 1.088 133 I CA 1.817 63.277 61.300 0.267 0.000 1.357 133 I CB -0.632 37.545 38.000 0.295 0.000 1.051 133 I HN 0.214 nan 8.210 nan 0.000 0.409 134 E N 0.264 120.544 120.200 0.135 0.000 2.038 134 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 134 E C 2.177 178.728 176.600 -0.081 0.000 1.000 134 E CA 2.026 58.449 56.400 0.037 0.000 0.803 134 E CB -0.172 29.559 29.700 0.051 0.000 0.750 134 E HN 0.444 nan 8.360 nan 0.000 0.448 135 T N 0.113 114.558 114.554 -0.183 0.000 2.708 135 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 135 T C 1.503 175.886 174.700 -0.529 0.000 1.037 135 T CA 1.260 63.117 62.100 -0.404 0.000 1.146 135 T CB -0.180 68.320 68.868 -0.614 0.000 0.865 135 T HN 0.264 nan 8.240 nan 0.000 0.435 136 H N -1.537 117.339 119.070 -0.324 0.000 2.654 136 H HA 0.220 4.775 4.556 -0.003 0.000 0.264 136 H C 1.065 175.925 175.328 -0.780 0.000 0.954 136 H CA 0.595 56.297 56.048 -0.578 0.000 1.199 136 H CB 0.440 29.702 29.762 -0.834 0.000 1.446 136 H HN 0.439 nan 8.280 nan 0.000 0.516 137 Y N -0.510 119.682 120.300 -0.181 0.000 2.701 137 Y HA 0.138 4.687 4.550 -0.002 0.000 0.275 137 Y C 2.410 178.247 175.900 -0.105 0.000 1.133 137 Y CA -0.110 57.895 58.100 -0.159 0.000 1.241 137 Y CB 0.163 38.557 38.460 -0.109 0.000 1.389 137 Y HN -0.107 nan 8.280 nan 0.000 0.486 138 L N 0.176 121.437 121.223 0.063 0.000 2.027 138 L HA -0.204 4.134 4.340 -0.002 0.000 0.206 138 L C 1.960 178.822 176.870 -0.014 0.000 1.074 138 L CA 1.948 56.802 54.840 0.024 0.000 0.745 138 L CB -0.469 41.587 42.059 -0.005 0.000 0.898 138 L HN 0.255 nan 8.230 nan 0.000 0.433 139 N N 0.164 118.838 118.700 -0.043 0.000 2.270 139 N HA -0.102 4.637 4.740 -0.002 0.000 0.181 139 N C 1.751 177.235 175.510 -0.043 0.000 1.016 139 N CA 1.166 54.189 53.050 -0.046 0.000 0.870 139 N CB 0.044 38.495 38.487 -0.060 0.000 0.979 139 N HN 0.262 nan 8.380 nan 0.000 0.431 140 A N 0.252 123.030 122.820 -0.069 0.000 1.908 140 A HA -0.174 4.144 4.320 -0.002 0.000 0.218 140 A C 2.095 179.674 177.584 -0.010 0.000 1.181 140 A CA 1.256 53.253 52.037 -0.066 0.000 0.627 140 A CB -0.545 18.355 19.000 -0.168 0.000 0.818 140 A HN 0.304 nan 8.150 nan 0.000 0.445 141 Q N -0.407 119.398 119.800 0.008 0.000 2.046 141 Q HA -0.077 4.261 4.340 -0.002 0.000 0.200 141 Q C 2.370 178.391 176.000 0.035 0.000 0.975 141 Q CA 1.517 57.347 55.803 0.046 0.000 0.836 141 Q CB -0.911 27.862 28.738 0.059 0.000 0.896 141 Q HN 0.465 nan 8.270 nan 0.000 0.428 142 V N 1.515 121.437 119.914 0.014 0.000 2.332 142 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 142 V C 2.279 178.376 176.094 0.007 0.000 1.055 142 V CA 1.815 64.119 62.300 0.007 0.000 1.038 142 V CB -0.405 31.414 31.823 -0.007 0.000 0.651 142 V HN 0.352 nan 8.190 nan 0.000 0.450 143 K N 0.042 120.443 120.400 0.002 0.000 2.057 143 K HA -0.121 4.197 4.320 -0.002 0.000 0.207 143 K C 2.316 178.924 176.600 0.014 0.000 1.049 143 K CA 1.466 57.754 56.287 0.001 0.000 0.931 143 K CB -0.416 32.081 32.500 -0.005 0.000 0.714 143 K HN 0.476 nan 8.250 nan 0.000 0.440 144 A N 1.397 124.240 122.820 0.037 0.000 1.902 144 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 144 A C 2.112 179.737 177.584 0.069 0.000 1.181 144 A CA 1.289 53.366 52.037 0.067 0.000 0.623 144 A CB -0.549 18.514 19.000 0.106 0.000 0.818 144 A HN 0.174 nan 8.150 nan 0.000 0.443 145 I N -0.720 119.886 120.570 0.060 0.000 2.252 145 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 145 I C 2.491 178.625 176.117 0.029 0.000 1.102 145 I CA 1.720 63.054 61.300 0.057 0.000 1.385 145 I CB -0.139 37.889 38.000 0.047 0.000 1.064 145 I HN 0.253 nan 8.210 nan 0.000 0.414 146 K N 1.475 121.880 120.400 0.008 0.000 2.057 146 K HA -0.247 4.072 4.320 -0.002 0.000 0.207 146 K C 1.964 178.533 176.600 -0.053 0.000 1.049 146 K CA 1.777 58.056 56.287 -0.013 0.000 0.931 146 K CB -0.284 32.207 32.500 -0.015 0.000 0.714 146 K HN 0.333 nan 8.250 nan 0.000 0.440 147 E N -0.037 120.115 120.200 -0.080 0.000 2.051 147 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 147 E C 1.979 178.361 176.600 -0.363 0.000 0.991 147 E CA 1.460 57.724 56.400 -0.228 0.000 0.799 147 E CB -0.152 29.451 29.700 -0.162 0.000 0.748 147 E HN 0.339 nan 8.360 nan 0.000 0.449 148 L N 0.108 121.268 121.223 -0.105 0.000 2.083 148 L HA -0.095 4.243 4.340 -0.002 0.000 0.209 148 L C 2.623 179.519 176.870 0.043 0.000 1.083 148 L CA 1.148 56.009 54.840 0.034 0.000 0.752 148 L CB -0.608 41.555 42.059 0.174 0.000 0.899 148 L HN 0.314 nan 8.230 nan 0.000 0.433 149 G N -0.330 108.482 108.800 0.020 0.000 2.421 149 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.216 149 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.216 149 G C 1.134 176.052 174.900 0.030 0.000 1.171 149 G CA 0.925 46.045 45.100 0.034 0.000 0.775 149 G HN 0.290 nan 8.290 nan 0.000 0.543 150 D N 0.094 120.486 120.400 -0.013 0.000 2.123 150 D HA -0.087 4.552 4.640 -0.002 0.000 0.196 150 D C 2.242 178.625 176.300 0.139 0.000 0.992 150 D CA 0.944 54.959 54.000 0.024 0.000 0.833 150 D CB -0.354 40.428 40.800 -0.029 0.000 0.954 150 D HN 0.281 nan 8.370 nan 0.000 0.455 151 H N 0.068 119.182 119.070 0.073 0.000 2.326 151 H HA -0.012 4.542 4.556 -0.002 0.000 0.301 151 H C 2.446 177.720 175.328 -0.090 0.000 1.081 151 H CA 0.499 56.591 56.048 0.074 0.000 1.334 151 H CB -0.685 29.122 29.762 0.074 0.000 1.385 151 H HN -0.005 nan 8.280 nan 0.000 0.504 152 V N 0.526 120.503 119.914 0.105 0.000 2.287 152 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 152 V C 2.433 178.533 176.094 0.009 0.000 1.053 152 V CA 2.320 64.642 62.300 0.036 0.000 1.027 152 V CB -0.869 30.997 31.823 0.072 0.000 0.646 152 V HN 0.473 nan 8.190 nan 0.000 0.447 153 T N 0.090 114.667 114.554 0.038 0.000 2.684 153 T HA -0.199 4.149 4.350 -0.002 0.000 0.267 153 T C 1.870 176.586 174.700 0.027 0.000 1.036 153 T CA 1.748 63.869 62.100 0.034 0.000 1.148 153 T CB -0.402 68.492 68.868 0.044 0.000 0.863 153 T HN 0.463 nan 8.240 nan 0.000 0.436 154 N N 0.972 119.702 118.700 0.049 0.000 2.120 154 N HA 0.007 4.746 4.740 -0.002 0.000 0.188 154 N C 1.978 177.471 175.510 -0.029 0.000 1.024 154 N CA 0.949 54.040 53.050 0.068 0.000 0.852 154 N CB -0.367 38.262 38.487 0.235 0.000 1.003 154 N HN 0.325 nan 8.380 nan 0.000 0.424 155 L N 1.123 122.223 121.223 -0.205 0.000 2.046 155 L HA -0.139 4.199 4.340 -0.002 0.000 0.208 155 L C 2.608 179.434 176.870 -0.073 0.000 1.077 155 L CA 1.148 55.847 54.840 -0.235 0.000 0.747 155 L CB -0.227 41.619 42.059 -0.356 0.000 0.896 155 L HN 0.112 nan 8.230 nan 0.000 0.432 156 R N -0.070 120.405 120.500 -0.041 0.000 2.073 156 R HA -0.155 4.184 4.340 -0.002 0.000 0.234 156 R C 2.326 178.630 176.300 0.007 0.000 1.134 156 R CA 1.329 57.426 56.100 -0.006 0.000 0.952 156 R CB -0.237 30.067 30.300 0.006 0.000 0.850 156 R HN 0.306 nan 8.270 nan 0.000 0.433 157 K N 0.233 120.641 120.400 0.013 0.000 2.147 157 K HA -0.098 4.220 4.320 -0.002 0.000 0.205 157 K C 1.991 178.608 176.600 0.028 0.000 1.049 157 K CA 1.360 57.660 56.287 0.022 0.000 0.936 157 K CB -0.052 32.465 32.500 0.028 0.000 0.722 157 K HN 0.203 nan 8.250 nan 0.000 0.446 158 M N -0.826 118.794 119.600 0.033 0.000 2.557 158 M HA -0.012 4.467 4.480 -0.002 0.000 0.259 158 M C 1.000 177.327 176.300 0.044 0.000 1.086 158 M CA 1.090 56.420 55.300 0.050 0.000 1.096 158 M CB 0.462 33.108 32.600 0.077 0.000 1.424 158 M HN 0.465 nan 8.290 nan 0.000 0.488 159 G N 0.065 108.883 108.800 0.030 0.000 2.168 159 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.197 159 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.197 159 G C 0.139 175.056 174.900 0.028 0.000 0.997 159 G CA -0.193 44.924 45.100 0.029 0.000 0.658 159 G HN 0.656 nan 8.290 nan 0.000 0.513 160 A N 0.709 123.542 122.820 0.022 0.000 2.406 160 A HA 0.695 5.013 4.320 -0.002 0.000 0.243 160 A C -0.164 177.432 177.584 0.020 0.000 1.082 160 A CA -0.196 51.853 52.037 0.021 0.000 0.786 160 A CB 0.585 19.587 19.000 0.002 0.000 1.029 160 A HN 0.157 nan 8.150 nan 0.000 0.495 161 P HA 0.082 nan 4.420 nan 0.000 0.257 161 P C 0.390 177.712 177.300 0.036 0.000 1.241 161 P CA 0.431 63.553 63.100 0.035 0.000 0.816 161 P CB 0.416 32.141 31.700 0.041 0.000 1.150 162 E N 0.684 120.902 120.200 0.030 0.000 2.038 162 E HA -0.098 4.251 4.350 -0.002 0.000 0.195 162 E C 1.119 177.738 176.600 0.032 0.000 1.000 162 E CA 0.955 57.371 56.400 0.028 0.000 0.803 162 E CB -0.930 28.784 29.700 0.022 0.000 0.750 162 E HN 0.085 nan 8.360 nan 0.000 0.448 163 S N 0.110 115.832 115.700 0.037 0.000 2.465 163 S HA 0.175 4.644 4.470 -0.002 0.000 0.307 163 S C 1.250 175.886 174.600 0.060 0.000 1.187 163 S CA 0.027 58.254 58.200 0.045 0.000 1.141 163 S CB 0.478 63.708 63.200 0.050 0.000 1.108 163 S HN 0.345 nan 8.310 nan 0.000 0.525 164 G N 4.904 113.736 108.800 0.054 0.000 2.422 164 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.218 164 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.218 164 G C 1.220 176.183 174.900 0.106 0.000 1.140 164 G CA 0.625 45.767 45.100 0.070 0.000 0.775 164 G HN 0.666 nan 8.290 nan 0.000 0.545 165 L N 1.461 122.733 121.223 0.082 0.000 2.042 165 L HA 0.033 4.372 4.340 -0.002 0.000 0.210 165 L C 3.063 180.048 176.870 0.193 0.000 1.076 165 L CA 2.091 56.998 54.840 0.112 0.000 0.749 165 L CB -0.768 41.330 42.059 0.065 0.000 0.893 165 L HN 0.248 nan 8.230 nan 0.000 0.432 166 A N -0.876 122.034 122.820 0.150 0.000 1.877 166 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 166 A C 2.140 179.856 177.584 0.220 0.000 1.186 166 A CA 1.794 53.929 52.037 0.164 0.000 0.620 166 A CB -0.620 18.442 19.000 0.103 0.000 0.822 166 A HN 0.603 nan 8.150 nan 0.000 0.443 167 E N -1.664 118.651 120.200 0.192 0.000 2.110 167 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 167 E C 1.875 178.670 176.600 0.325 0.000 0.988 167 E CA 1.384 57.923 56.400 0.233 0.000 0.804 167 E CB -0.347 29.406 29.700 0.088 0.000 0.745 167 E HN 0.804 nan 8.360 nan 0.000 0.458 168 Y N 1.716 122.108 120.300 0.154 0.000 2.097 168 Y HA -0.227 4.322 4.550 -0.002 0.000 0.282 168 Y C 2.064 178.042 175.900 0.129 0.000 1.152 168 Y CA 1.532 59.709 58.100 0.130 0.000 1.136 168 Y CB -0.183 38.324 38.460 0.078 0.000 0.975 168 Y HN -0.075 nan 8.280 nan 0.000 0.498 169 L N -1.296 120.100 121.223 0.288 0.000 2.093 169 L HA -0.176 4.162 4.340 -0.002 0.000 0.208 169 L C 2.307 179.270 176.870 0.155 0.000 1.085 169 L CA 1.315 56.278 54.840 0.206 0.000 0.755 169 L CB -0.682 41.576 42.059 0.332 0.000 0.904 169 L HN 0.295 nan 8.230 nan 0.000 0.435 170 F N 1.122 121.109 119.950 0.063 0.000 2.146 170 F HA -0.271 4.255 4.527 -0.002 0.000 0.298 170 F C 2.408 178.110 175.800 -0.165 0.000 1.096 170 F CA 1.833 59.822 58.000 -0.018 0.000 1.275 170 F CB -0.274 38.737 39.000 0.019 0.000 1.008 170 F HN 0.172 nan 8.300 nan 0.000 0.480 171 D N 0.272 120.712 120.400 0.066 0.000 2.133 171 D HA -0.218 4.421 4.640 -0.002 0.000 0.195 171 D C 1.800 177.884 176.300 -0.360 0.000 0.997 171 D CA 1.356 55.270 54.000 -0.143 0.000 0.840 171 D CB 0.088 40.942 40.800 0.090 0.000 0.947 171 D HN 0.267 nan 8.370 nan 0.000 0.452 172 K N -0.274 119.888 120.400 -0.397 0.000 2.098 172 K HA -0.041 4.277 4.320 -0.002 0.000 0.203 172 K C 2.208 178.527 176.600 -0.468 0.000 1.051 172 K CA 0.794 56.796 56.287 -0.475 0.000 0.957 172 K CB -0.586 31.550 32.500 -0.607 0.000 0.738 172 K HN 0.434 nan 8.250 nan 0.000 0.447 173 H N 0.005 118.901 119.070 -0.291 0.000 2.431 173 H HA 0.102 4.656 4.556 -0.002 0.000 0.295 173 H C 1.583 176.679 175.328 -0.386 0.000 1.038 173 H CA 1.207 57.094 56.048 -0.269 0.000 1.360 173 H CB 0.406 30.056 29.762 -0.186 0.000 1.433 173 H HN 0.106 nan 8.280 nan 0.000 0.536 174 T N 0.694 114.922 114.554 -0.542 0.000 3.021 174 T HA 0.138 4.487 4.350 -0.002 0.000 0.245 174 T C 2.107 176.368 174.700 -0.732 0.000 1.028 174 T CA 0.168 61.816 62.100 -0.753 0.000 1.139 174 T CB 0.198 68.202 68.868 -1.440 0.000 0.884 174 T HN 0.099 nan 8.240 nan 0.000 0.457 175 L N 0.730 121.444 121.223 -0.848 0.000 2.567 175 L HA 0.339 4.677 4.340 -0.002 0.000 0.225 175 L C 1.459 178.076 176.870 -0.422 0.000 1.119 175 L CA -0.339 54.089 54.840 -0.686 0.000 0.871 175 L CB -0.219 41.319 42.059 -0.868 0.000 1.036 175 L HN 0.189 nan 8.230 nan 0.000 0.459 176 G N 0.000 108.576 108.800 -0.373 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 44.940 45.100 -0.267 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925