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 2z6m_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYDQ DSEAAINRQI NLELYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERC HAEKLMKLQN QRGGRIFLQD IKKPDRDDWE SGLNAMEAAL DATA SEQUENCE QLEKNVNQSL LELHKLATDK NDPHLCDFIE THYLNCQVCA IKCLGDHVTN 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 0.000 174.710 174.700 0.017 0.000 1.109 5 T CA 0.000 62.114 62.100 0.024 0.000 1.349 5 T CB 0.000 68.880 68.868 0.020 0.000 0.612 6 S N 1.749 117.461 115.700 0.020 0.000 2.552 6 S HA 0.011 4.479 4.470 -0.003 0.000 0.289 6 S C 1.695 176.292 174.600 -0.005 0.000 1.304 6 S CA 0.092 58.294 58.200 0.004 0.000 1.063 6 S CB 0.572 63.773 63.200 0.001 0.000 0.848 6 S HN 0.790 nan 8.310 nan 0.000 0.499 7 Q N 3.314 123.106 119.800 -0.014 0.000 2.369 7 Q HA -0.040 4.298 4.340 -0.003 0.000 0.206 7 Q C 1.345 177.328 176.000 -0.028 0.000 0.963 7 Q CA 1.496 57.288 55.803 -0.017 0.000 0.894 7 Q CB -0.361 28.366 28.738 -0.018 0.000 0.965 7 Q HN 0.674 nan 8.270 nan 0.000 0.475 8 V N -2.121 117.769 119.914 -0.040 0.000 3.660 8 V HA 0.238 4.356 4.120 -0.003 0.000 0.276 8 V C 0.943 176.994 176.094 -0.073 0.000 1.317 8 V CA -0.351 61.912 62.300 -0.062 0.000 1.097 8 V CB -0.310 31.463 31.823 -0.083 0.000 0.863 8 V HN 0.215 nan 8.190 nan 0.000 0.438 9 R N 1.919 122.394 120.500 -0.042 0.000 2.489 9 R HA 0.367 4.705 4.340 -0.003 0.000 0.287 9 R C -0.353 175.944 176.300 -0.005 0.000 1.053 9 R CA 0.200 56.289 56.100 -0.018 0.000 1.036 9 R CB 0.339 30.667 30.300 0.048 0.000 0.966 9 R HN 0.724 nan 8.270 nan 0.000 0.432 10 Q N 3.817 123.617 119.800 -0.001 0.000 2.364 10 Q HA 0.049 4.387 4.340 -0.003 0.000 0.251 10 Q C -1.186 174.835 176.000 0.035 0.000 0.927 10 Q CA -0.451 55.356 55.803 0.007 0.000 0.924 10 Q CB 0.976 29.698 28.738 -0.026 0.000 1.419 10 Q HN 0.863 nan 8.270 nan 0.000 0.427 11 N N 2.213 120.947 118.700 0.056 0.000 2.747 11 N HA -0.253 4.485 4.740 -0.003 0.000 0.249 11 N C -2.158 173.440 175.510 0.145 0.000 1.107 11 N CA 1.006 54.097 53.050 0.069 0.000 0.707 11 N CB -0.970 37.544 38.487 0.045 0.000 1.054 11 N HN 0.576 nan 8.380 nan 0.000 0.555 12 Y N 1.108 121.394 120.300 -0.022 0.000 2.478 12 Y HA 0.377 4.925 4.550 -0.003 0.000 0.329 12 Y C 0.017 175.909 175.900 -0.014 0.000 0.967 12 Y CA -1.619 56.468 58.100 -0.020 0.000 1.255 12 Y CB 0.237 38.679 38.460 -0.030 0.000 1.103 12 Y HN 0.133 nan 8.280 nan 0.000 0.497 13 D N 3.789 124.079 120.400 -0.184 0.000 2.399 13 D HA -0.031 4.607 4.640 -0.003 0.000 0.241 13 D C 0.828 176.926 176.300 -0.337 0.000 1.133 13 D CA 0.225 54.104 54.000 -0.202 0.000 0.890 13 D CB 1.327 42.046 40.800 -0.135 0.000 1.201 13 D HN 0.777 nan 8.370 nan 0.000 0.432 14 Q N 2.453 122.133 119.800 -0.201 0.000 2.124 14 Q HA -0.167 4.171 4.340 -0.003 0.000 0.202 14 Q C 0.939 176.833 176.000 -0.178 0.000 0.977 14 Q CA 0.959 56.654 55.803 -0.179 0.000 0.850 14 Q CB 0.048 28.732 28.738 -0.091 0.000 0.901 14 Q HN 0.508 nan 8.270 nan 0.000 0.429 15 D N 1.339 121.651 120.400 -0.147 0.000 2.084 15 D HA -0.100 4.539 4.640 -0.003 0.000 0.194 15 D C 2.138 178.350 176.300 -0.146 0.000 0.990 15 D CA 1.362 55.293 54.000 -0.114 0.000 0.826 15 D CB -0.167 40.584 40.800 -0.083 0.000 0.971 15 D HN 0.135 nan 8.370 nan 0.000 0.453 16 S N 0.586 116.159 115.700 -0.212 0.000 2.365 16 S HA -0.234 4.235 4.470 -0.003 0.000 0.225 16 S C 1.859 176.300 174.600 -0.266 0.000 1.039 16 S CA 1.444 59.505 58.200 -0.231 0.000 1.033 16 S CB -0.285 62.734 63.200 -0.301 0.000 0.887 16 S HN 0.388 nan 8.310 nan 0.000 0.447 17 E N 1.027 120.937 120.200 -0.483 0.000 2.070 17 E HA -0.205 4.144 4.350 -0.003 0.000 0.197 17 E C 2.100 178.669 176.600 -0.051 0.000 1.004 17 E CA 1.202 57.439 56.400 -0.271 0.000 0.805 17 E CB -0.280 29.264 29.700 -0.261 0.000 0.744 17 E HN 0.493 nan 8.360 nan 0.000 0.451 18 A N 0.919 123.701 122.820 -0.062 0.000 1.969 18 A HA -0.015 4.304 4.320 -0.003 0.000 0.218 18 A C 2.344 179.928 177.584 -0.000 0.000 1.169 18 A CA 1.577 53.610 52.037 -0.008 0.000 0.635 18 A CB -0.585 18.398 19.000 -0.029 0.000 0.810 18 A HN 0.425 nan 8.150 nan 0.000 0.445 19 A N -0.125 122.681 122.820 -0.024 0.000 1.930 19 A HA -0.007 4.311 4.320 -0.003 0.000 0.217 19 A C 1.955 179.547 177.584 0.014 0.000 1.175 19 A CA 1.456 53.488 52.037 -0.009 0.000 0.627 19 A CB -0.395 18.592 19.000 -0.023 0.000 0.815 19 A HN 0.384 nan 8.150 nan 0.000 0.443 20 I N 0.793 121.378 120.570 0.026 0.000 2.252 20 I HA -0.178 3.990 4.170 -0.003 0.000 0.245 20 I C 1.907 178.061 176.117 0.062 0.000 1.102 20 I CA 1.091 62.422 61.300 0.051 0.000 1.385 20 I CB -1.507 36.552 38.000 0.097 0.000 1.064 20 I HN 0.350 nan 8.210 nan 0.000 0.414 21 N N 0.800 119.544 118.700 0.072 0.000 2.223 21 N HA -0.180 4.558 4.740 -0.003 0.000 0.185 21 N C 1.990 177.544 175.510 0.074 0.000 1.016 21 N CA 1.021 54.124 53.050 0.088 0.000 0.863 21 N CB -0.094 38.468 38.487 0.126 0.000 0.983 21 N HN 0.277 nan 8.380 nan 0.000 0.429 22 R N 0.988 121.521 120.500 0.054 0.000 2.066 22 R HA -0.080 4.258 4.340 -0.003 0.000 0.232 22 R C 2.215 178.547 176.300 0.054 0.000 1.131 22 R CA 1.134 57.260 56.100 0.044 0.000 0.955 22 R CB -0.392 29.923 30.300 0.025 0.000 0.851 22 R HN 0.102 nan 8.270 nan 0.000 0.432 23 Q N 0.584 120.414 119.800 0.050 0.000 2.096 23 Q HA -0.124 4.214 4.340 -0.003 0.000 0.204 23 Q C 1.820 177.876 176.000 0.094 0.000 0.982 23 Q CA 1.795 57.633 55.803 0.059 0.000 0.850 23 Q CB -0.267 28.484 28.738 0.021 0.000 0.901 23 Q HN 0.401 nan 8.270 nan 0.000 0.422 24 I N 0.575 121.201 120.570 0.093 0.000 2.151 24 I HA -0.345 3.823 4.170 -0.003 0.000 0.243 24 I C 2.406 178.594 176.117 0.118 0.000 1.080 24 I CA 1.580 62.948 61.300 0.113 0.000 1.339 24 I CB -0.549 37.508 38.000 0.094 0.000 1.039 24 I HN 0.426 nan 8.210 nan 0.000 0.409 25 N N 1.132 119.893 118.700 0.102 0.000 2.188 25 N HA -0.190 4.548 4.740 -0.003 0.000 0.184 25 N C 2.019 177.617 175.510 0.145 0.000 1.018 25 N CA 1.196 54.310 53.050 0.105 0.000 0.858 25 N CB 0.005 38.538 38.487 0.076 0.000 0.989 25 N HN 0.199 nan 8.380 nan 0.000 0.426 26 L N 2.185 123.490 121.223 0.137 0.000 2.046 26 L HA -0.088 4.251 4.340 -0.003 0.000 0.208 26 L C 2.152 179.165 176.870 0.238 0.000 1.077 26 L CA 1.661 56.610 54.840 0.181 0.000 0.747 26 L CB -0.575 41.564 42.059 0.134 0.000 0.896 26 L HN 0.083 nan 8.230 nan 0.000 0.432 27 E N -0.237 120.087 120.200 0.205 0.000 2.072 27 E HA -0.199 4.149 4.350 -0.003 0.000 0.191 27 E C 2.314 179.029 176.600 0.192 0.000 0.985 27 E CA 1.510 58.044 56.400 0.222 0.000 0.801 27 E CB -0.453 29.400 29.700 0.255 0.000 0.750 27 E HN 0.524 nan 8.360 nan 0.000 0.452 28 L N 0.180 121.506 121.223 0.172 0.000 2.131 28 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 28 L C 2.587 179.562 176.870 0.175 0.000 1.092 28 L CA 1.147 56.067 54.840 0.133 0.000 0.759 28 L CB -0.518 41.599 42.059 0.097 0.000 0.903 28 L HN 0.116 nan 8.230 nan 0.000 0.435 29 Y N 0.722 121.084 120.300 0.104 0.000 2.133 29 Y HA -0.238 4.310 4.550 -0.003 0.000 0.287 29 Y C 2.498 178.474 175.900 0.128 0.000 1.134 29 Y CA 1.145 59.327 58.100 0.137 0.000 1.133 29 Y CB -0.514 38.009 38.460 0.104 0.000 0.987 29 Y HN 0.075 nan 8.280 nan 0.000 0.502 30 A N -0.519 122.286 122.820 -0.025 0.000 1.892 30 A HA -0.288 4.030 4.320 -0.003 0.000 0.218 30 A C 2.542 180.033 177.584 -0.156 0.000 1.188 30 A CA 2.409 54.324 52.037 -0.204 0.000 0.631 30 A CB -1.613 17.387 19.000 0.000 0.000 0.822 30 A HN 0.556 nan 8.150 nan 0.000 0.447 31 S N -2.235 113.500 115.700 0.060 0.000 2.400 31 S HA -0.198 4.270 4.470 -0.003 0.000 0.232 31 S C 1.919 176.627 174.600 0.179 0.000 1.025 31 S CA 1.661 59.954 58.200 0.155 0.000 0.993 31 S CB -0.505 62.772 63.200 0.128 0.000 0.808 31 S HN 0.606 nan 8.310 nan 0.000 0.478 32 Y N 2.030 122.288 120.300 -0.071 0.000 2.220 32 Y HA 0.048 4.596 4.550 -0.003 0.000 0.291 32 Y C 2.336 178.164 175.900 -0.120 0.000 1.129 32 Y CA 0.668 58.733 58.100 -0.057 0.000 1.161 32 Y CB -0.860 37.574 38.460 -0.043 0.000 0.997 32 Y HN 0.130 nan 8.280 nan 0.000 0.522 33 V N -0.673 119.083 119.914 -0.263 0.000 2.287 33 V HA -0.373 3.746 4.120 -0.003 0.000 0.248 33 V C 2.112 177.993 176.094 -0.355 0.000 1.053 33 V CA 2.244 64.298 62.300 -0.410 0.000 1.027 33 V CB -1.200 30.235 31.823 -0.646 0.000 0.646 33 V HN 0.400 nan 8.190 nan 0.000 0.447 34 Y N -0.811 119.344 120.300 -0.242 0.000 2.224 34 Y HA -0.233 4.315 4.550 -0.002 0.000 0.289 34 Y C 2.391 178.258 175.900 -0.055 0.000 1.146 34 Y CA 1.131 59.100 58.100 -0.218 0.000 1.182 34 Y CB -0.166 38.248 38.460 -0.077 0.000 0.983 34 Y HN 0.227 nan 8.280 nan 0.000 0.524 35 L N -0.428 120.930 121.223 0.226 0.000 2.042 35 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 35 L C 2.597 179.638 176.870 0.286 0.000 1.076 35 L CA 2.060 57.082 54.840 0.303 0.000 0.749 35 L CB -1.114 41.150 42.059 0.342 0.000 0.893 35 L HN 0.136 nan 8.230 nan 0.000 0.432 36 S N -0.978 114.797 115.700 0.124 0.000 2.359 36 S HA -0.252 4.216 4.470 -0.003 0.000 0.224 36 S C 2.056 176.770 174.600 0.189 0.000 1.035 36 S CA 1.868 60.171 58.200 0.172 0.000 1.018 36 S CB -0.265 63.039 63.200 0.172 0.000 0.876 36 S HN 0.521 nan 8.310 nan 0.000 0.448 37 M N 0.739 120.192 119.600 -0.245 0.000 2.080 37 M HA -0.100 4.379 4.480 -0.003 0.000 0.260 37 M C 2.600 179.089 176.300 0.315 0.000 1.068 37 M CA 1.708 56.745 55.300 -0.438 0.000 1.109 37 M CB -0.784 31.163 32.600 -1.089 0.000 1.342 37 M HN 0.455 nan 8.290 nan 0.000 0.405 38 S N -0.095 115.813 115.700 0.347 0.000 2.377 38 S HA -0.216 4.252 4.470 -0.003 0.000 0.224 38 S C 1.692 176.448 174.600 0.260 0.000 1.042 38 S CA 1.701 60.144 58.200 0.405 0.000 1.086 38 S CB -0.464 62.881 63.200 0.240 0.000 0.995 38 S HN 0.473 nan 8.310 nan 0.000 0.428 39 Y N 0.146 120.613 120.300 0.278 0.000 2.639 39 Y HA 0.012 4.561 4.550 -0.003 0.000 0.297 39 Y C 1.981 177.996 175.900 0.192 0.000 1.151 39 Y CA 0.814 59.042 58.100 0.213 0.000 1.335 39 Y CB -0.568 37.990 38.460 0.163 0.000 0.994 39 Y HN 0.536 nan 8.280 nan 0.000 0.548 40 Y N -0.658 119.767 120.300 0.208 0.000 2.163 40 Y HA -0.216 4.332 4.550 -0.003 0.000 0.288 40 Y C 1.445 177.265 175.900 -0.133 0.000 1.136 40 Y CA 1.342 59.453 58.100 0.018 0.000 1.147 40 Y CB -0.838 37.596 38.460 -0.044 0.000 0.987 40 Y HN 0.051 nan 8.280 nan 0.000 0.509 41 F N 0.171 120.164 119.950 0.072 0.000 2.771 41 F HA 0.003 4.529 4.527 -0.003 0.000 0.299 41 F C 1.632 177.398 175.800 -0.057 0.000 1.177 41 F CA 1.196 59.176 58.000 -0.033 0.000 1.450 41 F CB -0.265 38.849 39.000 0.190 0.000 1.114 41 F HN 0.140 nan 8.300 nan 0.000 0.587 42 D N -0.210 120.220 120.400 0.051 0.000 2.349 42 D HA 0.032 4.670 4.640 -0.003 0.000 0.214 42 D C 0.723 177.027 176.300 0.007 0.000 1.063 42 D CA 0.072 54.084 54.000 0.021 0.000 0.847 42 D CB 0.232 41.013 40.800 -0.032 0.000 0.933 42 D HN 0.023 nan 8.370 nan 0.000 0.513 43 R N 0.813 121.266 120.500 -0.079 0.000 2.543 43 R HA 0.058 4.396 4.340 -0.003 0.000 0.277 43 R C 1.295 177.550 176.300 -0.075 0.000 1.074 43 R CA 0.293 56.338 56.100 -0.091 0.000 1.076 43 R CB 0.613 30.788 30.300 -0.209 0.000 0.993 43 R HN 0.259 nan 8.270 nan 0.000 0.459 44 D N 1.828 122.207 120.400 -0.035 0.000 2.351 44 D HA -0.163 4.475 4.640 -0.003 0.000 0.216 44 D C 0.107 176.387 176.300 -0.033 0.000 0.968 44 D CA 0.989 54.977 54.000 -0.020 0.000 0.899 44 D CB 0.103 40.900 40.800 -0.004 0.000 0.907 44 D HN 0.586 nan 8.370 nan 0.000 0.514 45 D N -0.185 120.176 120.400 -0.065 0.000 2.395 45 D HA 0.032 4.671 4.640 -0.003 0.000 0.213 45 D C 1.547 177.791 176.300 -0.092 0.000 1.110 45 D CA -0.226 53.738 54.000 -0.062 0.000 0.835 45 D CB 0.508 41.277 40.800 -0.052 0.000 0.965 45 D HN 0.245 nan 8.370 nan 0.000 0.505 46 V N 0.050 119.880 119.914 -0.140 0.000 3.029 46 V HA 0.380 4.498 4.120 -0.003 0.000 0.230 46 V C 1.031 177.120 176.094 -0.009 0.000 1.254 46 V CA 0.159 62.365 62.300 -0.156 0.000 1.276 46 V CB -0.478 31.044 31.823 -0.502 0.000 1.080 46 V HN 0.291 nan 8.190 nan 0.000 0.495 47 A N 1.257 124.075 122.820 -0.005 0.000 2.154 47 A HA -0.211 4.107 4.320 -0.003 0.000 0.274 47 A C -0.064 177.599 177.584 0.131 0.000 1.373 47 A CA 0.968 53.042 52.037 0.062 0.000 0.751 47 A CB -1.788 17.243 19.000 0.051 0.000 1.149 47 A HN 0.514 nan 8.150 nan 0.000 0.337 48 L N 1.482 122.819 121.223 0.190 0.000 2.457 48 L HA 0.229 4.567 4.340 -0.003 0.000 0.252 48 L C 1.313 178.292 176.870 0.183 0.000 1.132 48 L CA -0.939 54.036 54.840 0.224 0.000 0.938 48 L CB 0.935 43.176 42.059 0.304 0.000 1.246 48 L HN 0.362 nan 8.230 nan 0.000 0.476 49 K N 0.607 121.057 120.400 0.082 0.000 2.107 49 K HA -0.178 4.140 4.320 -0.003 0.000 0.211 49 K C 1.310 177.891 176.600 -0.032 0.000 1.049 49 K CA 1.556 57.854 56.287 0.019 0.000 0.927 49 K CB -0.029 32.459 32.500 -0.019 0.000 0.714 49 K HN 0.525 nan 8.250 nan 0.000 0.452 50 N N 0.063 118.710 118.700 -0.087 0.000 2.270 50 N HA -0.070 4.669 4.740 -0.003 0.000 0.181 50 N C 1.928 177.263 175.510 -0.292 0.000 1.016 50 N CA 0.784 53.705 53.050 -0.216 0.000 0.870 50 N CB -0.384 37.907 38.487 -0.327 0.000 0.979 50 N HN 0.129 nan 8.380 nan 0.000 0.431 51 F N 1.779 121.523 119.950 -0.343 0.000 2.102 51 F HA -0.100 4.426 4.527 -0.002 0.000 0.298 51 F C 2.462 178.044 175.800 -0.363 0.000 1.105 51 F CA 1.183 58.828 58.000 -0.592 0.000 1.239 51 F CB -0.541 37.863 39.000 -0.993 0.000 0.991 51 F HN 0.011 nan 8.300 nan 0.000 0.474 52 A N -0.196 122.693 122.820 0.115 0.000 1.883 52 A HA -0.253 4.066 4.320 -0.003 0.000 0.217 52 A C 2.208 179.795 177.584 0.004 0.000 1.186 52 A CA 2.005 54.138 52.037 0.160 0.000 0.624 52 A CB -0.694 18.362 19.000 0.092 0.000 0.822 52 A HN 0.342 nan 8.150 nan 0.000 0.444 53 K N -2.010 118.345 120.400 -0.076 0.000 2.026 53 K HA -0.148 4.171 4.320 -0.003 0.000 0.208 53 K C 1.986 178.514 176.600 -0.120 0.000 1.048 53 K CA 1.611 57.831 56.287 -0.113 0.000 0.929 53 K CB -0.388 32.030 32.500 -0.137 0.000 0.713 53 K HN 0.582 nan 8.250 nan 0.000 0.439 54 Y N 0.697 120.789 120.300 -0.346 0.000 2.081 54 Y HA -0.268 4.280 4.550 -0.003 0.000 0.280 54 Y C 1.740 177.457 175.900 -0.305 0.000 1.163 54 Y CA 1.709 59.553 58.100 -0.428 0.000 1.135 54 Y CB -0.457 37.553 38.460 -0.750 0.000 0.970 54 Y HN -0.004 nan 8.280 nan 0.000 0.498 55 F N -1.415 118.468 119.950 -0.111 0.000 2.186 55 F HA -0.184 4.342 4.527 -0.002 0.000 0.299 55 F C 2.201 177.874 175.800 -0.212 0.000 1.090 55 F CA 0.429 58.299 58.000 -0.216 0.000 1.307 55 F CB -0.390 38.647 39.000 0.062 0.000 1.019 55 F HN 0.167 nan 8.300 nan 0.000 0.489 56 L N 0.157 121.400 121.223 0.034 0.000 2.083 56 L HA -0.250 4.088 4.340 -0.003 0.000 0.209 56 L C 2.341 179.072 176.870 -0.233 0.000 1.083 56 L CA 1.971 56.776 54.840 -0.058 0.000 0.752 56 L CB -1.017 40.965 42.059 -0.128 0.000 0.899 56 L HN 0.119 nan 8.230 nan 0.000 0.433 57 H N -1.184 117.685 119.070 -0.336 0.000 2.293 57 H HA -0.140 4.415 4.556 -0.003 0.000 0.300 57 H C 2.162 177.299 175.328 -0.319 0.000 1.082 57 H CA 1.938 57.778 56.048 -0.347 0.000 1.308 57 H CB 0.046 29.603 29.762 -0.342 0.000 1.375 57 H HN 0.308 nan 8.280 nan 0.000 0.495 58 Q N 0.087 119.564 119.800 -0.537 0.000 2.112 58 Q HA -0.182 4.156 4.340 -0.003 0.000 0.206 58 Q C 2.628 178.392 176.000 -0.393 0.000 0.987 58 Q CA 1.571 56.954 55.803 -0.700 0.000 0.858 58 Q CB -0.879 27.067 28.738 -1.319 0.000 0.905 58 Q HN 0.476 nan 8.270 nan 0.000 0.420 59 S N -0.243 115.366 115.700 -0.151 0.000 2.353 59 S HA -0.185 4.284 4.470 -0.003 0.000 0.222 59 S C 1.751 176.426 174.600 0.124 0.000 1.035 59 S CA 1.171 59.461 58.200 0.149 0.000 1.025 59 S CB -0.263 63.099 63.200 0.271 0.000 0.902 59 S HN 0.555 nan 8.310 nan 0.000 0.440 60 H N 0.133 119.116 119.070 -0.143 0.000 2.456 60 H HA -0.017 4.537 4.556 -0.003 0.000 0.296 60 H C 2.296 177.465 175.328 -0.266 0.000 1.079 60 H CA 1.147 57.098 56.048 -0.162 0.000 1.322 60 H CB 0.074 29.748 29.762 -0.147 0.000 1.388 60 H HN 0.437 nan 8.280 nan 0.000 0.538 61 E N 1.009 121.036 120.200 -0.288 0.000 2.017 61 E HA -0.138 4.211 4.350 -0.003 0.000 0.193 61 E C 2.186 178.450 176.600 -0.560 0.000 0.997 61 E CA 0.697 56.809 56.400 -0.481 0.000 0.804 61 E CB -0.031 29.360 29.700 -0.515 0.000 0.757 61 E HN 0.501 nan 8.360 nan 0.000 0.448 62 E N 0.582 120.630 120.200 -0.254 0.000 2.171 62 E HA -0.197 4.151 4.350 -0.003 0.000 0.197 62 E C 2.036 178.637 176.600 0.003 0.000 0.997 62 E CA 0.597 56.983 56.400 -0.023 0.000 0.810 62 E CB -0.268 29.539 29.700 0.179 0.000 0.738 62 E HN 0.114 nan 8.360 nan 0.000 0.467 63 R N 0.673 121.151 120.500 -0.036 0.000 2.115 63 R HA -0.068 4.270 4.340 -0.003 0.000 0.226 63 R C 2.382 178.668 176.300 -0.023 0.000 1.100 63 R CA 0.935 57.027 56.100 -0.014 0.000 0.980 63 R CB -0.659 29.608 30.300 -0.055 0.000 0.875 63 R HN 0.300 nan 8.270 nan 0.000 0.445 64 C N -0.061 119.175 119.300 -0.106 0.000 2.457 64 C HA -0.036 4.422 4.460 -0.003 0.000 0.278 64 C C 2.280 177.303 174.990 0.055 0.000 1.309 64 C CA 0.769 59.746 59.018 -0.069 0.000 1.735 64 C CB -0.932 26.715 27.740 -0.154 0.000 1.992 64 C HN 0.563 nan 8.230 nan 0.000 0.493 65 H N 0.455 119.555 119.070 0.050 0.000 2.353 65 H HA -0.031 4.524 4.556 -0.003 0.000 0.300 65 H C 2.541 178.025 175.328 0.259 0.000 1.090 65 H CA 1.356 57.482 56.048 0.131 0.000 1.327 65 H CB -0.029 29.815 29.762 0.137 0.000 1.383 65 H HN 0.604 nan 8.280 nan 0.000 0.508 66 A N 1.445 124.443 122.820 0.298 0.000 1.845 66 A HA -0.229 4.089 4.320 -0.003 0.000 0.215 66 A C 2.089 179.787 177.584 0.190 0.000 1.195 66 A CA 1.866 54.037 52.037 0.224 0.000 0.616 66 A CB -0.483 18.605 19.000 0.145 0.000 0.832 66 A HN 0.469 nan 8.150 nan 0.000 0.443 67 E N -0.551 119.735 120.200 0.142 0.000 2.160 67 E HA -0.233 4.116 4.350 -0.003 0.000 0.195 67 E C 2.047 178.744 176.600 0.162 0.000 0.991 67 E CA 1.409 57.878 56.400 0.114 0.000 0.810 67 E CB -0.141 29.601 29.700 0.070 0.000 0.742 67 E HN 0.653 nan 8.360 nan 0.000 0.466 68 K N 0.424 120.973 120.400 0.248 0.000 2.155 68 K HA -0.113 4.206 4.320 -0.003 0.000 0.203 68 K C 1.928 178.768 176.600 0.399 0.000 1.052 68 K CA 0.413 56.909 56.287 0.349 0.000 0.948 68 K CB 0.184 32.950 32.500 0.443 0.000 0.728 68 K HN 0.022 nan 8.250 nan 0.000 0.448 69 L N 1.018 122.465 121.223 0.372 0.000 2.056 69 L HA -0.077 4.261 4.340 -0.003 0.000 0.207 69 L C 2.199 179.138 176.870 0.114 0.000 1.078 69 L CA 1.590 56.584 54.840 0.256 0.000 0.749 69 L CB -0.783 41.401 42.059 0.208 0.000 0.901 69 L HN 0.298 nan 8.230 nan 0.000 0.433 70 M N -0.891 118.774 119.600 0.108 0.000 2.117 70 M HA -0.257 4.221 4.480 -0.003 0.000 0.262 70 M C 2.227 178.539 176.300 0.020 0.000 1.065 70 M CA 1.571 56.900 55.300 0.049 0.000 1.114 70 M CB -0.307 32.320 32.600 0.044 0.000 1.361 70 M HN 0.129 nan 8.290 nan 0.000 0.408 71 K N 0.680 121.109 120.400 0.048 0.000 2.057 71 K HA -0.217 4.101 4.320 -0.003 0.000 0.207 71 K C 1.908 178.478 176.600 -0.051 0.000 1.049 71 K CA 1.326 57.625 56.287 0.021 0.000 0.931 71 K CB -0.213 32.334 32.500 0.079 0.000 0.714 71 K HN 0.151 nan 8.250 nan 0.000 0.440 72 L N 1.787 122.951 121.223 -0.098 0.000 1.989 72 L HA -0.255 4.083 4.340 -0.003 0.000 0.211 72 L C 2.508 179.233 176.870 -0.242 0.000 1.071 72 L CA 2.023 56.681 54.840 -0.302 0.000 0.749 72 L CB -0.832 40.894 42.059 -0.555 0.000 0.890 72 L HN 0.285 nan 8.230 nan 0.000 0.431 73 Q N -0.144 119.581 119.800 -0.127 0.000 2.062 73 Q HA -0.276 4.062 4.340 -0.003 0.000 0.209 73 Q C 2.080 178.005 176.000 -0.125 0.000 0.996 73 Q CA 2.513 58.275 55.803 -0.068 0.000 0.859 73 Q CB -0.413 28.328 28.738 0.004 0.000 0.920 73 Q HN 0.598 nan 8.270 nan 0.000 0.415 74 N N -0.258 118.379 118.700 -0.104 0.000 2.084 74 N HA -0.152 4.586 4.740 -0.003 0.000 0.190 74 N C 1.703 177.126 175.510 -0.145 0.000 1.030 74 N CA 1.474 54.462 53.050 -0.103 0.000 0.849 74 N CB -0.287 38.156 38.487 -0.073 0.000 1.012 74 N HN 0.444 nan 8.380 nan 0.000 0.423 75 Q N 0.285 119.985 119.800 -0.168 0.000 2.152 75 Q HA -0.067 4.272 4.340 -0.003 0.000 0.206 75 Q C 1.233 177.065 176.000 -0.281 0.000 0.985 75 Q CA 1.224 56.910 55.803 -0.194 0.000 0.863 75 Q CB -0.077 28.548 28.738 -0.188 0.000 0.904 75 Q HN 0.331 nan 8.270 nan 0.000 0.422 76 R N -0.989 119.264 120.500 -0.412 0.000 2.359 76 R HA 0.129 4.467 4.340 -0.003 0.000 0.231 76 R C 0.676 176.717 176.300 -0.432 0.000 0.913 76 R CA 0.449 56.198 56.100 -0.585 0.000 1.075 76 R CB 0.720 30.343 30.300 -1.129 0.000 1.087 76 R HN 0.338 nan 8.270 nan 0.000 0.515 77 G N 0.561 109.221 108.800 -0.235 0.000 2.147 77 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.244 77 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.244 77 G C 0.325 175.244 174.900 0.030 0.000 1.005 77 G CA -0.064 44.986 45.100 -0.084 0.000 0.713 77 G HN 0.517 nan 8.290 nan 0.000 0.515 78 G N -1.064 107.774 108.800 0.064 0.000 2.528 78 G HA2 0.639 4.598 3.960 -0.003 0.000 0.289 78 G HA3 0.639 4.598 3.960 -0.003 0.000 0.289 78 G C -0.172 174.773 174.900 0.076 0.000 1.192 78 G CA -0.751 44.495 45.100 0.244 0.000 0.921 78 G HN 0.295 nan 8.290 nan 0.000 0.512 79 R N -0.170 120.368 120.500 0.063 0.000 2.437 79 R HA 0.350 4.688 4.340 -0.003 0.000 0.310 79 R C -0.254 175.881 176.300 -0.275 0.000 0.955 79 R CA -0.777 55.248 56.100 -0.124 0.000 0.851 79 R CB 1.596 31.816 30.300 -0.133 0.000 1.161 79 R HN 0.456 nan 8.270 nan 0.000 0.446 80 I N 3.453 123.806 120.570 -0.361 0.000 2.496 80 I HA 0.212 4.380 4.170 -0.003 0.000 0.285 80 I C -0.227 175.513 176.117 -0.628 0.000 1.080 80 I CA 0.268 61.383 61.300 -0.309 0.000 1.404 80 I CB 0.307 38.207 38.000 -0.166 0.000 1.403 80 I HN 0.312 nan 8.210 nan 0.000 0.539 81 F N 6.286 126.248 119.950 0.020 0.000 2.659 81 F HA 0.434 4.960 4.527 -0.002 0.000 0.342 81 F C -0.153 175.656 175.800 0.015 0.000 1.168 81 F CA -0.557 57.451 58.000 0.014 0.000 1.003 81 F CB 1.126 40.132 39.000 0.009 0.000 1.267 81 F HN 0.178 nan 8.300 nan 0.000 0.463 82 L N 3.875 125.180 121.223 0.137 0.000 2.418 82 L HA 0.429 4.768 4.340 -0.003 0.000 0.265 82 L C -0.181 176.748 176.870 0.098 0.000 1.143 82 L CA -0.621 54.275 54.840 0.093 0.000 0.809 82 L CB 0.689 42.779 42.059 0.051 0.000 1.124 82 L HN 0.475 nan 8.230 nan 0.000 0.456 83 Q N 0.482 120.326 119.800 0.073 0.000 2.451 83 Q HA 0.318 4.656 4.340 -0.003 0.000 0.281 83 Q C -1.319 174.708 176.000 0.045 0.000 1.099 83 Q CA -0.994 54.843 55.803 0.056 0.000 0.806 83 Q CB 1.965 30.733 28.738 0.049 0.000 1.419 83 Q HN 0.451 nan 8.270 nan 0.000 0.427 84 D N 1.091 121.513 120.400 0.037 0.000 2.563 84 D HA -0.022 4.616 4.640 -0.003 0.000 0.229 84 D C -0.025 176.307 176.300 0.053 0.000 1.159 84 D CA 0.859 54.882 54.000 0.038 0.000 0.869 84 D CB 0.520 41.342 40.800 0.038 0.000 1.203 84 D HN 0.311 nan 8.370 nan 0.000 0.478 85 I N 2.902 123.507 120.570 0.058 0.000 2.310 85 I HA 0.040 4.208 4.170 -0.003 0.000 0.287 85 I C 0.666 176.917 176.117 0.222 0.000 1.073 85 I CA -0.902 60.468 61.300 0.116 0.000 1.216 85 I CB 0.358 38.365 38.000 0.011 0.000 1.415 85 I HN -0.086 nan 8.210 nan 0.000 0.480 86 K N 5.816 126.344 120.400 0.213 0.000 2.494 86 K HA -0.002 4.316 4.320 -0.003 0.000 0.273 86 K C 0.254 177.133 176.600 0.464 0.000 0.970 86 K CA 0.057 56.479 56.287 0.226 0.000 0.963 86 K CB 0.528 33.055 32.500 0.044 0.000 0.913 86 K HN 0.592 nan 8.250 nan 0.000 0.502 87 K N 1.309 121.917 120.400 0.348 0.000 2.118 87 K HA 0.348 4.667 4.320 -0.003 0.000 0.264 87 K C -2.397 174.351 176.600 0.248 0.000 1.000 87 K CA -1.672 54.779 56.287 0.274 0.000 0.929 87 K CB 0.021 32.603 32.500 0.136 0.000 1.021 87 K HN 0.126 nan 8.250 nan 0.000 0.463 88 P HA -0.028 nan 4.420 nan 0.000 0.269 88 P C -0.424 176.939 177.300 0.105 0.000 1.211 88 P CA -0.054 63.112 63.100 0.110 0.000 0.781 88 P CB 0.352 32.104 31.700 0.087 0.000 0.877 89 D N 0.097 120.572 120.400 0.125 0.000 2.350 89 D HA -0.056 4.582 4.640 -0.003 0.000 0.216 89 D C 0.588 176.760 176.300 -0.214 0.000 0.968 89 D CA 1.101 55.094 54.000 -0.011 0.000 0.894 89 D CB 0.148 40.964 40.800 0.026 0.000 0.909 89 D HN 0.399 nan 8.370 nan 0.000 0.520 90 R N -1.729 118.529 120.500 -0.403 0.000 2.747 90 R HA 0.431 4.769 4.340 -0.003 0.000 0.272 90 R C -0.593 175.364 176.300 -0.571 0.000 1.032 90 R CA -0.740 54.992 56.100 -0.613 0.000 0.896 90 R CB 0.807 30.496 30.300 -1.019 0.000 1.253 90 R HN -0.283 nan 8.270 nan 0.000 0.461 91 D N -0.926 119.169 120.400 -0.508 0.000 2.489 91 D HA 0.030 4.669 4.640 -0.003 0.000 0.231 91 D C -0.716 175.382 176.300 -0.337 0.000 1.114 91 D CA 0.459 54.294 54.000 -0.276 0.000 0.842 91 D CB 0.951 41.673 40.800 -0.130 0.000 1.133 91 D HN 0.385 nan 8.370 nan 0.000 0.506 92 D N -0.216 119.835 120.400 -0.582 0.000 2.425 92 D HA 0.093 4.732 4.640 -0.003 0.000 0.240 92 D C -0.396 175.301 176.300 -1.004 0.000 1.080 92 D CA -0.579 53.085 54.000 -0.560 0.000 0.836 92 D CB 0.775 41.422 40.800 -0.255 0.000 1.125 92 D HN -0.052 nan 8.370 nan 0.000 0.525 93 W N 3.726 124.326 121.300 -1.167 0.000 3.400 93 W HA 0.160 4.819 4.660 -0.002 0.000 0.347 93 W C 1.413 177.538 176.519 -0.655 0.000 1.218 93 W CA -0.333 56.512 57.345 -0.834 0.000 1.837 93 W CB 0.088 29.102 29.460 -0.743 0.000 1.067 93 W HN 0.560 nan 8.180 nan 0.000 0.701 94 E N -0.614 119.301 120.200 -0.475 0.000 3.871 94 E HA -0.347 4.001 4.350 -0.003 0.000 0.251 94 E C 0.807 177.456 176.600 0.081 0.000 1.260 94 E CA 2.083 58.418 56.400 -0.108 0.000 2.039 94 E CB -1.584 28.085 29.700 -0.051 0.000 1.794 94 E HN 0.250 nan 8.360 nan 0.000 0.307 95 S N -0.541 115.234 115.700 0.124 0.000 2.751 95 S HA 0.643 5.111 4.470 -0.003 0.000 0.310 95 S C 1.017 175.823 174.600 0.344 0.000 1.128 95 S CA -0.331 57.997 58.200 0.214 0.000 0.931 95 S CB 1.760 65.035 63.200 0.125 0.000 1.177 95 S HN 0.526 nan 8.310 nan 0.000 0.530 96 G N 0.045 108.960 108.800 0.192 0.000 2.402 96 G HA2 -0.076 3.883 3.960 -0.003 0.000 0.216 96 G HA3 -0.076 3.883 3.960 -0.003 0.000 0.216 96 G C 1.196 176.197 174.900 0.167 0.000 1.162 96 G CA 0.858 45.876 45.100 -0.137 0.000 0.777 96 G HN 0.641 nan 8.290 nan 0.000 0.539 97 L N 1.341 122.631 121.223 0.110 0.000 2.083 97 L HA 0.004 4.343 4.340 -0.003 0.000 0.209 97 L C 2.165 179.130 176.870 0.158 0.000 1.083 97 L CA 2.309 57.212 54.840 0.106 0.000 0.752 97 L CB -0.918 41.170 42.059 0.049 0.000 0.899 97 L HN 0.259 nan 8.230 nan 0.000 0.433 98 N N -0.103 118.700 118.700 0.173 0.000 2.058 98 N HA -0.144 4.594 4.740 -0.003 0.000 0.191 98 N C 1.859 177.518 175.510 0.249 0.000 1.037 98 N CA 1.775 54.932 53.050 0.177 0.000 0.848 98 N CB -0.349 38.223 38.487 0.141 0.000 1.021 98 N HN 0.472 nan 8.380 nan 0.000 0.422 99 A N 0.389 123.416 122.820 0.346 0.000 1.940 99 A HA -0.148 4.170 4.320 -0.003 0.000 0.219 99 A C 2.179 179.952 177.584 0.315 0.000 1.176 99 A CA 1.401 53.625 52.037 0.311 0.000 0.631 99 A CB -0.546 18.751 19.000 0.495 0.000 0.814 99 A HN 0.311 nan 8.150 nan 0.000 0.446 100 M N -0.353 119.503 119.600 0.427 0.000 2.117 100 M HA -0.144 4.335 4.480 -0.003 0.000 0.262 100 M C 1.928 178.390 176.300 0.270 0.000 1.065 100 M CA 1.620 57.164 55.300 0.408 0.000 1.114 100 M CB -1.452 31.329 32.600 0.303 0.000 1.361 100 M HN 0.555 nan 8.290 nan 0.000 0.408 101 E N -0.092 120.228 120.200 0.200 0.000 2.110 101 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 101 E C 2.038 178.722 176.600 0.141 0.000 0.988 101 E CA 1.232 57.720 56.400 0.147 0.000 0.804 101 E CB -0.119 29.652 29.700 0.118 0.000 0.745 101 E HN 0.505 nan 8.360 nan 0.000 0.458 102 A N 1.475 124.385 122.820 0.150 0.000 1.898 102 A HA -0.073 4.246 4.320 -0.003 0.000 0.216 102 A C 2.392 180.013 177.584 0.061 0.000 1.181 102 A CA 1.544 53.653 52.037 0.120 0.000 0.620 102 A CB -0.577 18.527 19.000 0.174 0.000 0.819 102 A HN 0.287 nan 8.150 nan 0.000 0.442 103 A N -0.342 122.531 122.820 0.089 0.000 1.902 103 A HA -0.044 4.274 4.320 -0.003 0.000 0.217 103 A C 2.115 179.810 177.584 0.184 0.000 1.181 103 A CA 1.742 53.872 52.037 0.154 0.000 0.623 103 A CB -0.657 18.622 19.000 0.465 0.000 0.818 103 A HN 0.743 nan 8.150 nan 0.000 0.443 104 L N -0.437 120.899 121.223 0.188 0.000 2.042 104 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 104 L C 2.408 179.345 176.870 0.112 0.000 1.076 104 L CA 2.833 57.764 54.840 0.151 0.000 0.749 104 L CB -0.824 41.312 42.059 0.128 0.000 0.893 104 L HN 0.465 nan 8.230 nan 0.000 0.432 105 Q N -0.830 119.028 119.800 0.096 0.000 2.079 105 Q HA -0.171 4.167 4.340 -0.003 0.000 0.200 105 Q C 2.090 178.133 176.000 0.071 0.000 0.974 105 Q CA 1.996 57.846 55.803 0.078 0.000 0.840 105 Q CB -0.617 28.168 28.738 0.078 0.000 0.898 105 Q HN 0.534 nan 8.270 nan 0.000 0.430 106 L N 0.479 121.731 121.223 0.049 0.000 2.046 106 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 106 L C 1.797 178.700 176.870 0.056 0.000 1.077 106 L CA 1.941 56.791 54.840 0.017 0.000 0.747 106 L CB -0.571 41.407 42.059 -0.136 0.000 0.896 106 L HN 0.165 nan 8.230 nan 0.000 0.432 107 E N 0.271 120.526 120.200 0.092 0.000 2.047 107 E HA -0.205 4.144 4.350 -0.003 0.000 0.191 107 E C 2.176 178.837 176.600 0.101 0.000 0.987 107 E CA 1.262 57.737 56.400 0.125 0.000 0.799 107 E CB -0.257 29.542 29.700 0.165 0.000 0.752 107 E HN 0.572 nan 8.360 nan 0.000 0.449 108 K N 0.754 121.206 120.400 0.087 0.000 2.211 108 K HA -0.137 4.181 4.320 -0.003 0.000 0.204 108 K C 1.890 178.530 176.600 0.067 0.000 1.047 108 K CA 1.091 57.420 56.287 0.071 0.000 0.935 108 K CB -0.075 32.463 32.500 0.062 0.000 0.728 108 K HN -0.012 nan 8.250 nan 0.000 0.452 109 N N 0.280 119.024 118.700 0.073 0.000 2.092 109 N HA -0.109 4.629 4.740 -0.003 0.000 0.189 109 N C 1.723 177.280 175.510 0.079 0.000 1.040 109 N CA 0.902 53.995 53.050 0.072 0.000 0.845 109 N CB -0.351 38.185 38.487 0.081 0.000 1.017 109 N HN -0.128 nan 8.380 nan 0.000 0.426 110 V N 1.433 121.405 119.914 0.097 0.000 2.324 110 V HA -0.264 3.854 4.120 -0.003 0.000 0.250 110 V C 2.091 178.243 176.094 0.096 0.000 1.060 110 V CA 1.843 64.209 62.300 0.110 0.000 1.042 110 V CB -0.777 31.129 31.823 0.139 0.000 0.650 110 V HN 0.407 nan 8.190 nan 0.000 0.450 111 N N 0.226 118.979 118.700 0.088 0.000 2.120 111 N HA -0.231 4.508 4.740 -0.003 0.000 0.188 111 N C 1.872 177.416 175.510 0.057 0.000 1.024 111 N CA 1.902 54.995 53.050 0.072 0.000 0.852 111 N CB -0.286 38.239 38.487 0.063 0.000 1.003 111 N HN 0.589 nan 8.380 nan 0.000 0.424 112 Q N 0.135 119.967 119.800 0.054 0.000 2.077 112 Q HA -0.134 4.204 4.340 -0.003 0.000 0.206 112 Q C 2.069 178.095 176.000 0.044 0.000 0.989 112 Q CA 2.373 58.202 55.803 0.044 0.000 0.853 112 Q CB -0.992 27.772 28.738 0.043 0.000 0.907 112 Q HN 0.326 nan 8.270 nan 0.000 0.418 113 S N -0.883 114.847 115.700 0.050 0.000 2.383 113 S HA -0.097 4.372 4.470 -0.003 0.000 0.229 113 S C 1.828 176.453 174.600 0.043 0.000 1.030 113 S CA 1.307 59.534 58.200 0.045 0.000 1.002 113 S CB -0.322 62.910 63.200 0.054 0.000 0.829 113 S HN 0.513 nan 8.310 nan 0.000 0.467 114 L N 0.744 121.996 121.223 0.049 0.000 2.141 114 L HA 0.000 4.339 4.340 -0.003 0.000 0.209 114 L C 2.360 179.271 176.870 0.068 0.000 1.094 114 L CA 0.804 55.671 54.840 0.044 0.000 0.763 114 L CB -0.422 41.669 42.059 0.054 0.000 0.908 114 L HN 0.343 nan 8.230 nan 0.000 0.437 115 L N -0.784 120.473 121.223 0.056 0.000 2.093 115 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 115 L C 2.708 179.625 176.870 0.078 0.000 1.085 115 L CA 0.815 55.689 54.840 0.056 0.000 0.755 115 L CB -0.508 41.567 42.059 0.026 0.000 0.904 115 L HN 0.275 nan 8.230 nan 0.000 0.435 116 E N 0.305 120.539 120.200 0.057 0.000 2.007 116 E HA -0.266 4.083 4.350 -0.003 0.000 0.194 116 E C 2.159 178.791 176.600 0.054 0.000 0.999 116 E CA 1.156 57.584 56.400 0.047 0.000 0.811 116 E CB -0.715 29.003 29.700 0.031 0.000 0.762 116 E HN 0.252 nan 8.360 nan 0.000 0.450 117 L N 1.652 122.904 121.223 0.048 0.000 2.021 117 L HA -0.254 4.084 4.340 -0.003 0.000 0.215 117 L C 2.594 179.494 176.870 0.050 0.000 1.074 117 L CA 2.055 56.916 54.840 0.036 0.000 0.760 117 L CB -0.794 41.279 42.059 0.023 0.000 0.889 117 L HN 0.289 nan 8.230 nan 0.000 0.433 118 H N -0.142 118.931 119.070 0.004 0.000 2.353 118 H HA -0.209 4.346 4.556 -0.003 0.000 0.300 118 H C 2.279 177.613 175.328 0.011 0.000 1.090 118 H CA 2.095 58.149 56.048 0.011 0.000 1.327 118 H CB 0.143 29.912 29.762 0.012 0.000 1.383 118 H HN 0.438 nan 8.280 nan 0.000 0.508 119 K N 0.131 120.638 120.400 0.179 0.000 2.097 119 K HA -0.137 4.182 4.320 -0.003 0.000 0.206 119 K C 2.406 179.021 176.600 0.026 0.000 1.049 119 K CA 1.214 57.570 56.287 0.116 0.000 0.933 119 K CB -0.140 32.413 32.500 0.087 0.000 0.717 119 K HN 0.182 nan 8.250 nan 0.000 0.442 120 L N 1.008 122.235 121.223 0.007 0.000 1.994 120 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 120 L C 2.223 179.067 176.870 -0.045 0.000 1.071 120 L CA 2.185 57.015 54.840 -0.018 0.000 0.745 120 L CB -0.851 41.196 42.059 -0.020 0.000 0.892 120 L HN 0.219 nan 8.230 nan 0.000 0.431 121 A N -1.529 121.244 122.820 -0.077 0.000 1.948 121 A HA -0.241 4.078 4.320 -0.003 0.000 0.220 121 A C 2.236 179.757 177.584 -0.106 0.000 1.177 121 A CA 2.455 54.431 52.037 -0.102 0.000 0.636 121 A CB -1.264 17.637 19.000 -0.165 0.000 0.815 121 A HN 0.579 nan 8.150 nan 0.000 0.449 122 T N 0.178 114.659 114.554 -0.122 0.000 2.701 122 T HA -0.107 4.241 4.350 -0.003 0.000 0.263 122 T C 1.499 176.183 174.700 -0.026 0.000 1.040 122 T CA 1.352 63.412 62.100 -0.067 0.000 1.147 122 T CB -0.442 68.415 68.868 -0.018 0.000 0.865 122 T HN 0.485 nan 8.240 nan 0.000 0.426 123 D N 1.232 121.622 120.400 -0.017 0.000 2.182 123 D HA -0.066 4.572 4.640 -0.003 0.000 0.201 123 D C 1.640 177.932 176.300 -0.014 0.000 0.986 123 D CA 0.946 54.941 54.000 -0.009 0.000 0.847 123 D CB -0.090 40.706 40.800 -0.007 0.000 0.942 123 D HN 0.207 nan 8.370 nan 0.000 0.467 124 K N 0.978 121.364 120.400 -0.023 0.000 2.469 124 K HA 0.062 4.380 4.320 -0.003 0.000 0.201 124 K C -0.038 176.555 176.600 -0.012 0.000 1.028 124 K CA -0.370 55.904 56.287 -0.022 0.000 1.170 124 K CB -0.336 32.144 32.500 -0.035 0.000 0.874 124 K HN 0.057 nan 8.250 nan 0.000 0.507 125 N N 2.859 121.552 118.700 -0.011 0.000 2.689 125 N HA -0.220 4.518 4.740 -0.003 0.000 0.263 125 N C -0.703 174.812 175.510 0.008 0.000 0.987 125 N CA 0.849 53.898 53.050 -0.003 0.000 0.782 125 N CB -0.589 37.900 38.487 0.004 0.000 0.903 125 N HN 0.301 nan 8.380 nan 0.000 0.547 126 D N 0.285 120.687 120.400 0.004 0.000 2.458 126 D HA 0.211 4.850 4.640 -0.003 0.000 0.258 126 D C -1.146 175.168 176.300 0.023 0.000 1.134 126 D CA -2.004 52.018 54.000 0.037 0.000 0.915 126 D CB 1.019 41.857 40.800 0.063 0.000 1.028 126 D HN 0.144 nan 8.370 nan 0.000 0.508 127 P HA -0.210 nan 4.420 nan 0.000 0.216 127 P C 1.319 178.646 177.300 0.045 0.000 1.150 127 P CA 1.151 64.268 63.100 0.029 0.000 0.837 127 P CB 0.337 32.062 31.700 0.042 0.000 0.786 128 H N 0.174 119.248 119.070 0.007 0.000 2.321 128 H HA -0.117 4.437 4.556 -0.003 0.000 0.300 128 H C 1.957 177.305 175.328 0.034 0.000 1.087 128 H CA 1.484 57.539 56.048 0.011 0.000 1.319 128 H CB -0.864 28.885 29.762 -0.022 0.000 1.379 128 H HN -0.082 nan 8.280 nan 0.000 0.501 129 L N -0.108 121.111 121.223 -0.006 0.000 2.083 129 L HA -0.138 4.200 4.340 -0.003 0.000 0.209 129 L C 2.239 179.081 176.870 -0.046 0.000 1.083 129 L CA 1.524 56.349 54.840 -0.024 0.000 0.752 129 L CB -0.947 41.154 42.059 0.070 0.000 0.899 129 L HN 0.513 nan 8.230 nan 0.000 0.433 130 C N -0.673 118.565 119.300 -0.103 0.000 2.446 130 C HA -0.105 4.353 4.460 -0.003 0.000 0.277 130 C C 2.454 177.460 174.990 0.027 0.000 1.275 130 C CA 0.900 59.817 59.018 -0.168 0.000 1.727 130 C CB -0.959 26.627 27.740 -0.257 0.000 2.010 130 C HN 0.651 nan 8.230 nan 0.000 0.486 131 D N -0.399 119.994 120.400 -0.011 0.000 2.183 131 D HA -0.122 4.517 4.640 -0.003 0.000 0.203 131 D C 1.813 178.085 176.300 -0.047 0.000 0.969 131 D CA 0.731 54.728 54.000 -0.005 0.000 0.842 131 D CB -0.215 40.572 40.800 -0.022 0.000 0.957 131 D HN 0.435 nan 8.370 nan 0.000 0.484 132 F N 0.795 120.578 119.950 -0.278 0.000 2.075 132 F HA -0.109 4.416 4.527 -0.003 0.000 0.297 132 F C 1.929 177.680 175.800 -0.083 0.000 1.113 132 F CA 1.118 58.927 58.000 -0.318 0.000 1.218 132 F CB -0.161 38.611 39.000 -0.380 0.000 0.984 132 F HN -0.051 nan 8.300 nan 0.000 0.472 133 I N 0.599 121.211 120.570 0.070 0.000 2.226 133 I HA -0.247 3.921 4.170 -0.003 0.000 0.245 133 I C 2.247 178.428 176.117 0.108 0.000 1.100 133 I CA 1.374 62.721 61.300 0.078 0.000 1.374 133 I CB -1.575 36.520 38.000 0.159 0.000 1.057 133 I HN 0.294 nan 8.210 nan 0.000 0.413 134 E N 0.746 121.016 120.200 0.117 0.000 2.000 134 E HA -0.193 4.156 4.350 -0.003 0.000 0.199 134 E C 1.959 178.586 176.600 0.045 0.000 1.011 134 E CA 2.160 58.606 56.400 0.077 0.000 0.836 134 E CB -0.234 29.518 29.700 0.086 0.000 0.778 134 E HN 0.340 nan 8.360 nan 0.000 0.462 135 T N -0.143 114.429 114.554 0.031 0.000 3.077 135 T HA -0.107 4.241 4.350 -0.003 0.000 0.269 135 T C 0.732 175.566 174.700 0.225 0.000 1.146 135 T CA 1.146 63.295 62.100 0.081 0.000 1.091 135 T CB -0.120 68.790 68.868 0.069 0.000 0.892 135 T HN 0.190 nan 8.240 nan 0.000 0.533 136 H N -2.196 116.767 119.070 -0.179 0.000 3.067 136 H HA 0.325 4.880 4.556 -0.003 0.000 0.241 136 H C 0.758 175.840 175.328 -0.410 0.000 0.961 136 H CA -0.185 55.675 56.048 -0.313 0.000 1.123 136 H CB 0.449 29.892 29.762 -0.531 0.000 1.448 136 H HN 0.309 nan 8.280 nan 0.000 0.457 137 Y N -0.508 119.708 120.300 -0.141 0.000 2.678 137 Y HA 0.190 4.738 4.550 -0.002 0.000 0.274 137 Y C 2.135 177.976 175.900 -0.098 0.000 1.114 137 Y CA -0.054 57.948 58.100 -0.163 0.000 1.274 137 Y CB -0.285 38.090 38.460 -0.142 0.000 1.438 137 Y HN -0.098 nan 8.280 nan 0.000 0.493 138 L N 0.645 121.934 121.223 0.111 0.000 2.051 138 L HA -0.300 4.039 4.340 -0.003 0.000 0.214 138 L C 1.689 178.563 176.870 0.007 0.000 1.076 138 L CA 1.716 56.580 54.840 0.040 0.000 0.758 138 L CB -0.512 41.549 42.059 0.002 0.000 0.890 138 L HN 0.375 nan 8.230 nan 0.000 0.433 139 N N -0.626 118.071 118.700 -0.005 0.000 2.270 139 N HA -0.113 4.626 4.740 -0.003 0.000 0.181 139 N C 1.833 177.327 175.510 -0.027 0.000 1.016 139 N CA 1.506 54.546 53.050 -0.018 0.000 0.870 139 N CB -0.373 38.102 38.487 -0.020 0.000 0.979 139 N HN 0.402 nan 8.380 nan 0.000 0.431 140 C N 1.073 120.340 119.300 -0.054 0.000 2.467 140 C HA 0.082 4.541 4.460 -0.003 0.000 0.279 140 C C 2.624 177.605 174.990 -0.016 0.000 1.347 140 C CA 0.128 59.111 59.018 -0.059 0.000 1.748 140 C CB -0.496 27.160 27.740 -0.140 0.000 1.977 140 C HN 0.402 nan 8.230 nan 0.000 0.501 141 Q N 0.615 120.413 119.800 -0.004 0.000 2.079 141 Q HA -0.071 4.267 4.340 -0.003 0.000 0.200 141 Q C 2.475 178.497 176.000 0.036 0.000 0.974 141 Q CA 1.189 57.013 55.803 0.036 0.000 0.840 141 Q CB -0.703 28.066 28.738 0.051 0.000 0.898 141 Q HN 0.560 nan 8.270 nan 0.000 0.430 142 V N 0.322 120.248 119.914 0.019 0.000 2.295 142 V HA -0.299 3.819 4.120 -0.003 0.000 0.246 142 V C 2.513 178.616 176.094 0.014 0.000 1.049 142 V CA 1.649 63.958 62.300 0.014 0.000 1.024 142 V CB -0.708 31.117 31.823 0.003 0.000 0.648 142 V HN 0.347 nan 8.190 nan 0.000 0.447 143 C N 0.228 119.533 119.300 0.009 0.000 2.413 143 C HA -0.122 4.336 4.460 -0.003 0.000 0.276 143 C C 3.104 178.107 174.990 0.022 0.000 1.236 143 C CA 0.806 59.828 59.018 0.008 0.000 1.735 143 C CB -1.423 26.319 27.740 0.003 0.000 2.031 143 C HN 0.638 nan 8.230 nan 0.000 0.474 144 A N 0.823 123.669 122.820 0.043 0.000 1.902 144 A HA -0.111 4.207 4.320 -0.003 0.000 0.217 144 A C 1.986 179.619 177.584 0.082 0.000 1.181 144 A CA 1.662 53.745 52.037 0.078 0.000 0.623 144 A CB -0.493 18.570 19.000 0.104 0.000 0.818 144 A HN 0.477 nan 8.150 nan 0.000 0.443 145 I N -0.041 120.569 120.570 0.066 0.000 2.142 145 I HA -0.208 3.960 4.170 -0.003 0.000 0.240 145 I C 2.354 178.488 176.117 0.029 0.000 1.078 145 I CA 2.061 63.398 61.300 0.061 0.000 1.343 145 I CB -1.303 36.726 38.000 0.048 0.000 1.046 145 I HN 0.316 nan 8.210 nan 0.000 0.405 146 K N 0.922 121.326 120.400 0.007 0.000 2.063 146 K HA -0.172 4.147 4.320 -0.003 0.000 0.208 146 K C 2.349 178.904 176.600 -0.074 0.000 1.048 146 K CA 1.719 57.992 56.287 -0.022 0.000 0.928 146 K CB -0.664 31.824 32.500 -0.020 0.000 0.713 146 K HN 0.293 nan 8.250 nan 0.000 0.442 147 C N 0.050 119.299 119.300 -0.084 0.000 2.436 147 C HA -0.039 4.420 4.460 -0.003 0.000 0.277 147 C C 2.518 177.258 174.990 -0.416 0.000 1.241 147 C CA 0.818 59.692 59.018 -0.240 0.000 1.721 147 C CB -0.969 26.728 27.740 -0.071 0.000 2.043 147 C HN 0.514 nan 8.230 nan 0.000 0.472 148 L N 0.517 121.692 121.223 -0.080 0.000 2.046 148 L HA -0.053 4.286 4.340 -0.003 0.000 0.208 148 L C 2.785 179.661 176.870 0.010 0.000 1.077 148 L CA 1.711 56.590 54.840 0.064 0.000 0.747 148 L CB -1.150 41.028 42.059 0.197 0.000 0.896 148 L HN 0.529 nan 8.230 nan 0.000 0.432 149 G N -0.176 108.616 108.800 -0.015 0.000 2.446 149 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.217 149 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.217 149 G C 1.112 175.993 174.900 -0.032 0.000 1.168 149 G CA 1.056 46.152 45.100 -0.006 0.000 0.771 149 G HN 0.302 nan 8.290 nan 0.000 0.551 150 D N 0.158 120.497 120.400 -0.101 0.000 2.104 150 D HA -0.091 4.548 4.640 -0.003 0.000 0.194 150 D C 2.284 178.582 176.300 -0.003 0.000 0.994 150 D CA 1.041 54.989 54.000 -0.086 0.000 0.830 150 D CB -0.456 40.250 40.800 -0.157 0.000 0.959 150 D HN 0.330 nan 8.370 nan 0.000 0.452 151 H N 0.139 119.236 119.070 0.046 0.000 2.353 151 H HA -0.026 4.529 4.556 -0.003 0.000 0.300 151 H C 2.481 177.703 175.328 -0.177 0.000 1.090 151 H CA 0.485 56.533 56.048 0.001 0.000 1.327 151 H CB -0.755 29.028 29.762 0.036 0.000 1.383 151 H HN 0.019 nan 8.280 nan 0.000 0.508 152 V N 0.823 120.765 119.914 0.048 0.000 2.287 152 V HA -0.275 3.844 4.120 -0.003 0.000 0.248 152 V C 2.455 178.531 176.094 -0.030 0.000 1.053 152 V CA 2.381 64.685 62.300 0.007 0.000 1.027 152 V CB -0.782 31.070 31.823 0.049 0.000 0.646 152 V HN 0.483 nan 8.190 nan 0.000 0.447 153 T N 0.050 114.599 114.554 -0.009 0.000 2.684 153 T HA -0.198 4.150 4.350 -0.003 0.000 0.267 153 T C 1.782 176.472 174.700 -0.016 0.000 1.036 153 T CA 1.906 64.002 62.100 -0.006 0.000 1.148 153 T CB -0.420 68.452 68.868 0.006 0.000 0.863 153 T HN 0.440 nan 8.240 nan 0.000 0.436 154 N N 0.975 119.667 118.700 -0.012 0.000 2.084 154 N HA 0.038 4.776 4.740 -0.003 0.000 0.190 154 N C 1.810 177.263 175.510 -0.095 0.000 1.030 154 N CA 0.834 53.887 53.050 0.006 0.000 0.849 154 N CB -0.593 37.990 38.487 0.161 0.000 1.012 154 N HN 0.279 nan 8.380 nan 0.000 0.423 155 L N 0.459 121.510 121.223 -0.288 0.000 2.012 155 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 155 L C 2.390 179.207 176.870 -0.088 0.000 1.073 155 L CA 1.320 55.998 54.840 -0.271 0.000 0.748 155 L CB -0.274 41.590 42.059 -0.325 0.000 0.891 155 L HN 0.200 nan 8.230 nan 0.000 0.431 156 R N -0.016 120.450 120.500 -0.056 0.000 2.073 156 R HA -0.166 4.172 4.340 -0.003 0.000 0.234 156 R C 2.319 178.618 176.300 -0.002 0.000 1.134 156 R CA 1.420 57.511 56.100 -0.015 0.000 0.952 156 R CB -0.216 30.081 30.300 -0.005 0.000 0.850 156 R HN 0.330 nan 8.270 nan 0.000 0.433 157 K N 0.116 120.516 120.400 0.000 0.000 2.211 157 K HA -0.078 4.241 4.320 -0.003 0.000 0.203 157 K C 1.984 178.597 176.600 0.022 0.000 1.050 157 K CA 1.201 57.495 56.287 0.013 0.000 0.945 157 K CB -0.034 32.475 32.500 0.015 0.000 0.732 157 K HN 0.203 nan 8.250 nan 0.000 0.451 158 M N -0.816 118.800 119.600 0.026 0.000 2.476 158 M HA -0.041 4.437 4.480 -0.003 0.000 0.262 158 M C 1.139 177.466 176.300 0.046 0.000 1.079 158 M CA 1.256 56.585 55.300 0.048 0.000 1.104 158 M CB 0.434 33.080 32.600 0.076 0.000 1.409 158 M HN 0.487 nan 8.290 nan 0.000 0.467 159 G N -0.476 108.343 108.800 0.032 0.000 2.260 159 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.179 159 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.179 159 G C 0.174 175.094 174.900 0.033 0.000 1.002 159 G CA -0.253 44.867 45.100 0.034 0.000 0.677 159 G HN 0.634 nan 8.290 nan 0.000 0.486 160 A N 0.730 123.568 122.820 0.029 0.000 2.466 160 A HA 0.639 4.957 4.320 -0.003 0.000 0.238 160 A C -0.344 177.255 177.584 0.026 0.000 1.074 160 A CA 0.147 52.202 52.037 0.030 0.000 0.774 160 A CB 0.533 19.542 19.000 0.015 0.000 1.015 160 A HN 0.104 nan 8.150 nan 0.000 0.498 161 P HA 0.046 nan 4.420 nan 0.000 0.239 161 P C 1.136 178.461 177.300 0.041 0.000 1.188 161 P CA 0.577 63.702 63.100 0.042 0.000 0.794 161 P CB 0.221 31.949 31.700 0.046 0.000 0.937 162 E N 0.433 120.654 120.200 0.034 0.000 2.095 162 E HA -0.201 4.148 4.350 -0.003 0.000 0.212 162 E C 0.505 177.126 176.600 0.035 0.000 1.044 162 E CA 1.173 57.591 56.400 0.031 0.000 0.857 162 E CB -0.382 29.334 29.700 0.026 0.000 0.764 162 E HN 0.072 nan 8.360 nan 0.000 0.462 163 S N -1.199 114.526 115.700 0.041 0.000 2.439 163 S HA 0.296 4.764 4.470 -0.003 0.000 0.282 163 S C 0.728 175.367 174.600 0.066 0.000 1.170 163 S CA -0.017 58.212 58.200 0.049 0.000 1.054 163 S CB 1.371 64.603 63.200 0.052 0.000 0.956 163 S HN 0.382 nan 8.310 nan 0.000 0.490 164 G N 4.352 113.188 108.800 0.060 0.000 2.448 164 G HA2 -0.090 3.869 3.960 -0.003 0.000 0.218 164 G HA3 -0.090 3.869 3.960 -0.003 0.000 0.218 164 G C 1.175 176.143 174.900 0.113 0.000 1.135 164 G CA 0.427 45.573 45.100 0.077 0.000 0.784 164 G HN 0.660 nan 8.290 nan 0.000 0.543 165 L N 1.301 122.581 121.223 0.096 0.000 2.093 165 L HA 0.223 4.561 4.340 -0.003 0.000 0.208 165 L C 3.000 179.993 176.870 0.206 0.000 1.085 165 L CA 1.835 56.754 54.840 0.132 0.000 0.755 165 L CB -0.645 41.464 42.059 0.084 0.000 0.904 165 L HN 0.210 nan 8.230 nan 0.000 0.435 166 A N -0.543 122.372 122.820 0.159 0.000 1.865 166 A HA -0.243 4.075 4.320 -0.003 0.000 0.217 166 A C 2.157 179.880 177.584 0.231 0.000 1.191 166 A CA 1.996 54.134 52.037 0.168 0.000 0.623 166 A CB -0.696 18.370 19.000 0.110 0.000 0.826 166 A HN 0.597 nan 8.150 nan 0.000 0.444 167 E N -1.821 118.510 120.200 0.218 0.000 2.150 167 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 167 E C 1.857 178.674 176.600 0.361 0.000 0.985 167 E CA 1.359 57.929 56.400 0.283 0.000 0.814 167 E CB -0.298 29.491 29.700 0.149 0.000 0.752 167 E HN 0.821 nan 8.360 nan 0.000 0.466 168 Y N 1.568 121.973 120.300 0.174 0.000 2.163 168 Y HA -0.170 4.378 4.550 -0.003 0.000 0.288 168 Y C 2.024 177.997 175.900 0.122 0.000 1.136 168 Y CA 1.378 59.559 58.100 0.136 0.000 1.147 168 Y CB -0.208 38.301 38.460 0.082 0.000 0.987 168 Y HN -0.091 nan 8.280 nan 0.000 0.509 169 L N -1.215 120.130 121.223 0.203 0.000 2.141 169 L HA -0.163 4.175 4.340 -0.003 0.000 0.209 169 L C 2.283 179.210 176.870 0.096 0.000 1.094 169 L CA 1.252 56.163 54.840 0.118 0.000 0.763 169 L CB -0.678 41.554 42.059 0.288 0.000 0.908 169 L HN 0.284 nan 8.230 nan 0.000 0.437 170 F N 1.399 121.369 119.950 0.034 0.000 2.186 170 F HA -0.242 4.284 4.527 -0.002 0.000 0.299 170 F C 2.143 177.826 175.800 -0.194 0.000 1.090 170 F CA 1.861 59.839 58.000 -0.036 0.000 1.307 170 F CB -0.154 38.853 39.000 0.013 0.000 1.019 170 F HN 0.147 nan 8.300 nan 0.000 0.489 171 D N -0.045 120.320 120.400 -0.058 0.000 2.104 171 D HA -0.201 4.437 4.640 -0.003 0.000 0.194 171 D C 2.095 178.131 176.300 -0.441 0.000 0.994 171 D CA 1.551 55.393 54.000 -0.263 0.000 0.830 171 D CB 0.031 40.824 40.800 -0.013 0.000 0.959 171 D HN 0.041 nan 8.370 nan 0.000 0.452 172 K N -0.312 119.809 120.400 -0.465 0.000 2.007 172 K HA -0.088 4.230 4.320 -0.003 0.000 0.206 172 K C 2.328 178.621 176.600 -0.512 0.000 1.047 172 K CA 1.113 57.085 56.287 -0.525 0.000 0.937 172 K CB -0.773 31.335 32.500 -0.653 0.000 0.718 172 K HN 0.455 nan 8.250 nan 0.000 0.438 173 H N 0.145 119.022 119.070 -0.321 0.000 2.363 173 H HA 0.021 4.575 4.556 -0.003 0.000 0.301 173 H C 1.802 176.884 175.328 -0.410 0.000 1.074 173 H CA 1.452 57.323 56.048 -0.296 0.000 1.354 173 H CB 0.177 29.821 29.762 -0.197 0.000 1.397 173 H HN 0.167 nan 8.280 nan 0.000 0.516 174 T N 0.621 114.826 114.554 -0.582 0.000 3.004 174 T HA 0.132 4.481 4.350 -0.003 0.000 0.243 174 T C 2.150 176.381 174.700 -0.781 0.000 1.020 174 T CA 0.089 61.728 62.100 -0.769 0.000 1.145 174 T CB 0.126 68.174 68.868 -1.367 0.000 0.876 174 T HN 0.102 nan 8.240 nan 0.000 0.449 175 L N 0.833 121.482 121.223 -0.957 0.000 2.591 175 L HA 0.325 4.663 4.340 -0.003 0.000 0.228 175 L C 1.341 177.912 176.870 -0.499 0.000 1.133 175 L CA -0.261 54.110 54.840 -0.782 0.000 0.880 175 L CB -0.269 41.196 42.059 -0.989 0.000 1.033 175 L HN 0.192 nan 8.230 nan 0.000 0.450 176 G N 0.000 108.539 108.800 -0.435 0.000 5.446 176 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 176 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 176 G CA 0.000 44.908 45.100 -0.320 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925