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 1hrs_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSQIRQNYST EVEAAVNRLV NLYLRASYTY LSLGFYFDRD DVALEGVCHF DATA SEQUENCE FRELAEEKRE GAERLLKMQN QRGGRALFQD LQKPSQDEWG TTLDAMKAAI DATA SEQUENCE VLEKSLNQAL LDLHALGSAQ ADPHLCDFLE SHFLDEEVKL IKKMGDHLTN DATA SEQUENCE IQRLVGSQAG LGEYLFERLT LKHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 S N 2.463 118.162 115.700 -0.003 0.000 2.509 2 S HA 0.095 4.563 4.470 -0.003 0.000 0.287 2 S C 0.254 174.847 174.600 -0.012 0.000 1.248 2 S CA 0.021 58.214 58.200 -0.011 0.000 1.089 2 S CB 0.139 63.328 63.200 -0.019 0.000 0.900 2 S HN 0.540 nan 8.310 nan 0.000 0.496 3 Q N 4.848 124.640 119.800 -0.013 0.000 2.613 3 Q HA 0.453 4.791 4.340 -0.003 0.000 0.228 3 Q C 0.572 176.559 176.000 -0.020 0.000 1.318 3 Q CA 0.353 56.149 55.803 -0.012 0.000 0.907 3 Q CB 0.053 28.784 28.738 -0.010 0.000 1.593 3 Q HN 0.800 nan 8.270 nan 0.000 0.559 4 I N -0.967 119.589 120.570 -0.023 0.000 4.392 4 I HA 0.013 4.181 4.170 -0.003 0.000 0.284 4 I C -0.265 175.833 176.117 -0.032 0.000 1.085 4 I CA -0.339 60.939 61.300 -0.037 0.000 1.396 4 I CB 0.310 38.275 38.000 -0.059 0.000 1.980 4 I HN 0.330 nan 8.210 nan 0.000 0.468 5 R N 3.088 123.572 120.500 -0.027 0.000 2.537 5 R HA 0.050 4.388 4.340 -0.003 0.000 0.281 5 R C -0.485 175.836 176.300 0.036 0.000 0.988 5 R CA 1.038 57.136 56.100 -0.004 0.000 1.077 5 R CB 0.305 30.613 30.300 0.013 0.000 0.932 5 R HN 0.453 nan 8.270 nan 0.000 0.409 6 Q N 3.380 123.226 119.800 0.076 0.000 2.443 6 Q HA 0.066 4.405 4.340 -0.003 0.000 0.258 6 Q C -0.954 175.134 176.000 0.147 0.000 0.967 6 Q CA -0.545 55.312 55.803 0.091 0.000 0.951 6 Q CB 1.172 29.956 28.738 0.077 0.000 1.459 6 Q HN 0.815 nan 8.270 nan 0.000 0.415 7 N N 0.945 119.709 118.700 0.105 0.000 2.678 7 N HA -0.268 4.471 4.740 -0.003 0.000 0.250 7 N C -1.680 173.910 175.510 0.134 0.000 1.136 7 N CA 1.365 54.467 53.050 0.086 0.000 0.757 7 N CB -0.851 37.658 38.487 0.036 0.000 1.135 7 N HN 0.515 nan 8.380 nan 0.000 0.565 8 Y N 0.802 121.111 120.300 0.015 0.000 2.434 8 Y HA 0.459 5.008 4.550 -0.002 0.000 0.341 8 Y C 0.494 176.390 175.900 -0.006 0.000 0.965 8 Y CA -0.895 57.209 58.100 0.007 0.000 1.205 8 Y CB 0.618 39.081 38.460 0.005 0.000 1.121 8 Y HN 0.060 nan 8.280 nan 0.000 0.507 9 S N 2.867 118.373 115.700 -0.324 0.000 2.585 9 S HA 0.069 4.538 4.470 -0.003 0.000 0.273 9 S C 1.213 175.638 174.600 -0.292 0.000 1.339 9 S CA 0.054 58.111 58.200 -0.239 0.000 1.028 9 S CB 0.962 64.040 63.200 -0.202 0.000 0.906 9 S HN 0.852 nan 8.310 nan 0.000 0.528 10 T N 3.687 118.165 114.554 -0.127 0.000 2.821 10 T HA -0.068 4.280 4.350 -0.003 0.000 0.267 10 T C 1.508 176.146 174.700 -0.103 0.000 1.046 10 T CA 1.658 63.712 62.100 -0.076 0.000 1.139 10 T CB -0.318 68.531 68.868 -0.033 0.000 0.871 10 T HN 0.744 nan 8.240 nan 0.000 0.454 11 E N 0.578 120.711 120.200 -0.113 0.000 2.106 11 E HA -0.061 4.287 4.350 -0.003 0.000 0.192 11 E C 2.327 178.842 176.600 -0.143 0.000 0.984 11 E CA 0.660 57.000 56.400 -0.100 0.000 0.806 11 E CB -0.231 29.421 29.700 -0.081 0.000 0.750 11 E HN 0.234 nan 8.360 nan 0.000 0.458 12 V N 2.361 122.123 119.914 -0.252 0.000 2.332 12 V HA -0.311 3.807 4.120 -0.003 0.000 0.248 12 V C 2.295 178.225 176.094 -0.273 0.000 1.055 12 V CA 2.412 64.514 62.300 -0.330 0.000 1.038 12 V CB -0.755 30.704 31.823 -0.606 0.000 0.651 12 V HN 0.411 nan 8.190 nan 0.000 0.450 13 E N 1.313 121.351 120.200 -0.270 0.000 2.152 13 E HA -0.105 4.243 4.350 -0.003 0.000 0.192 13 E C 2.137 178.743 176.600 0.009 0.000 0.983 13 E CA 1.225 57.657 56.400 0.054 0.000 0.818 13 E CB -0.499 29.350 29.700 0.249 0.000 0.758 13 E HN 0.500 nan 8.360 nan 0.000 0.467 14 A N 1.817 124.619 122.820 -0.030 0.000 1.933 14 A HA -0.029 4.290 4.320 -0.003 0.000 0.218 14 A C 2.509 180.082 177.584 -0.019 0.000 1.175 14 A CA 1.755 53.778 52.037 -0.024 0.000 0.628 14 A CB -0.778 18.204 19.000 -0.029 0.000 0.814 14 A HN 0.393 nan 8.150 nan 0.000 0.444 15 A N -0.609 122.196 122.820 -0.025 0.000 1.873 15 A HA 0.001 4.320 4.320 -0.003 0.000 0.215 15 A C 2.208 179.795 177.584 0.005 0.000 1.186 15 A CA 1.711 53.740 52.037 -0.012 0.000 0.616 15 A CB -1.000 17.988 19.000 -0.020 0.000 0.823 15 A HN 0.393 nan 8.150 nan 0.000 0.442 16 V N 1.083 121.007 119.914 0.018 0.000 2.392 16 V HA -0.246 3.873 4.120 -0.003 0.000 0.249 16 V C 2.179 178.281 176.094 0.014 0.000 1.059 16 V CA 2.146 64.468 62.300 0.037 0.000 1.051 16 V CB -0.889 30.989 31.823 0.091 0.000 0.658 16 V HN 0.549 nan 8.190 nan 0.000 0.455 17 N N -0.377 118.319 118.700 -0.007 0.000 2.409 17 N HA -0.077 4.661 4.740 -0.003 0.000 0.179 17 N C 1.933 177.440 175.510 -0.005 0.000 1.032 17 N CA 0.788 53.814 53.050 -0.040 0.000 0.898 17 N CB -0.260 38.182 38.487 -0.076 0.000 0.971 17 N HN 0.439 nan 8.380 nan 0.000 0.441 18 R N 0.189 120.695 120.500 0.010 0.000 2.161 18 R HA 0.093 4.431 4.340 -0.003 0.000 0.213 18 R C 1.820 178.148 176.300 0.047 0.000 1.055 18 R CA 0.203 56.318 56.100 0.024 0.000 0.996 18 R CB -0.003 30.305 30.300 0.013 0.000 0.901 18 R HN 0.081 nan 8.270 nan 0.000 0.456 19 L N 0.821 122.077 121.223 0.056 0.000 2.093 19 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 19 L C 2.154 179.147 176.870 0.205 0.000 1.085 19 L CA 1.372 56.277 54.840 0.109 0.000 0.755 19 L CB -0.560 41.536 42.059 0.063 0.000 0.904 19 L HN 0.100 nan 8.230 nan 0.000 0.435 20 V N 0.109 120.103 119.914 0.132 0.000 2.343 20 V HA -0.277 3.842 4.120 -0.003 0.000 0.247 20 V C 2.367 178.576 176.094 0.191 0.000 1.051 20 V CA 1.888 64.282 62.300 0.157 0.000 1.036 20 V CB -0.574 31.298 31.823 0.081 0.000 0.654 20 V HN 0.551 nan 8.190 nan 0.000 0.451 21 N N -0.321 118.463 118.700 0.140 0.000 2.409 21 N HA -0.094 4.645 4.740 -0.003 0.000 0.179 21 N C 1.671 177.246 175.510 0.107 0.000 1.032 21 N CA 0.803 53.933 53.050 0.135 0.000 0.898 21 N CB 0.136 38.684 38.487 0.103 0.000 0.971 21 N HN 0.277 nan 8.380 nan 0.000 0.441 22 L N 0.350 121.621 121.223 0.080 0.000 2.044 22 L HA -0.052 4.286 4.340 -0.003 0.000 0.205 22 L C 1.837 178.686 176.870 -0.034 0.000 1.075 22 L CA 1.330 56.166 54.840 -0.008 0.000 0.747 22 L CB -1.315 40.699 42.059 -0.075 0.000 0.903 22 L HN 0.147 nan 8.230 nan 0.000 0.435 23 Y N -1.320 119.011 120.300 0.051 0.000 2.145 23 Y HA -0.263 4.285 4.550 -0.002 0.000 0.286 23 Y C 2.388 178.343 175.900 0.093 0.000 1.145 23 Y CA 1.152 59.297 58.100 0.075 0.000 1.148 23 Y CB -0.432 38.072 38.460 0.072 0.000 0.981 23 Y HN 0.029 nan 8.280 nan 0.000 0.507 24 L N 0.064 121.434 121.223 0.244 0.000 2.042 24 L HA -0.228 4.111 4.340 -0.003 0.000 0.210 24 L C 2.483 179.445 176.870 0.153 0.000 1.076 24 L CA 1.727 56.672 54.840 0.175 0.000 0.749 24 L CB -0.899 41.257 42.059 0.162 0.000 0.893 24 L HN 0.175 nan 8.230 nan 0.000 0.432 25 R N -0.922 119.660 120.500 0.137 0.000 2.193 25 R HA 0.002 4.340 4.340 -0.003 0.000 0.213 25 R C 1.956 178.307 176.300 0.086 0.000 1.055 25 R CA 0.990 57.180 56.100 0.150 0.000 0.995 25 R CB 0.089 30.447 30.300 0.097 0.000 0.893 25 R HN 0.345 nan 8.270 nan 0.000 0.459 26 A N -0.155 122.673 122.820 0.013 0.000 1.930 26 A HA -0.081 4.238 4.320 -0.003 0.000 0.215 26 A C 2.108 179.671 177.584 -0.034 0.000 1.176 26 A CA 1.367 53.340 52.037 -0.106 0.000 0.632 26 A CB -0.493 18.434 19.000 -0.121 0.000 0.819 26 A HN 0.388 nan 8.150 nan 0.000 0.445 27 S N -1.647 114.138 115.700 0.143 0.000 2.383 27 S HA -0.214 4.255 4.470 -0.003 0.000 0.229 27 S C 1.929 176.648 174.600 0.199 0.000 1.030 27 S CA 1.719 60.047 58.200 0.214 0.000 1.002 27 S CB -0.546 62.764 63.200 0.182 0.000 0.829 27 S HN 0.584 nan 8.310 nan 0.000 0.467 28 Y N 2.456 122.789 120.300 0.055 0.000 2.181 28 Y HA -0.061 4.488 4.550 -0.002 0.000 0.288 28 Y C 2.743 178.657 175.900 0.023 0.000 1.146 28 Y CA 1.771 59.904 58.100 0.055 0.000 1.164 28 Y CB -1.216 37.274 38.460 0.050 0.000 0.982 28 Y HN 0.314 nan 8.280 nan 0.000 0.515 29 T N -0.385 114.230 114.554 0.102 0.000 2.746 29 T HA -0.212 4.137 4.350 -0.003 0.000 0.267 29 T C 1.655 176.257 174.700 -0.163 0.000 1.039 29 T CA 1.667 63.716 62.100 -0.085 0.000 1.142 29 T CB -0.639 68.076 68.868 -0.254 0.000 0.866 29 T HN 0.253 nan 8.240 nan 0.000 0.444 30 Y N 1.145 121.451 120.300 0.009 0.000 2.224 30 Y HA 0.031 4.580 4.550 -0.002 0.000 0.289 30 Y C 2.198 178.107 175.900 0.015 0.000 1.146 30 Y CA -0.076 58.021 58.100 -0.004 0.000 1.182 30 Y CB -0.866 37.630 38.460 0.059 0.000 0.983 30 Y HN 0.198 nan 8.280 nan 0.000 0.524 31 L N -1.599 119.773 121.223 0.248 0.000 2.313 31 L HA -0.088 4.251 4.340 -0.003 0.000 0.214 31 L C 2.395 179.440 176.870 0.292 0.000 1.119 31 L CA 1.341 56.334 54.840 0.255 0.000 0.809 31 L CB -0.342 41.902 42.059 0.308 0.000 0.933 31 L HN 0.098 nan 8.230 nan 0.000 0.449 32 S N -0.292 115.547 115.700 0.231 0.000 2.387 32 S HA -0.079 4.389 4.470 -0.003 0.000 0.226 32 S C 1.883 176.528 174.600 0.075 0.000 1.026 32 S CA 1.094 59.452 58.200 0.264 0.000 0.972 32 S CB -0.229 63.164 63.200 0.322 0.000 0.814 32 S HN 0.492 nan 8.310 nan 0.000 0.477 33 L N 0.804 121.806 121.223 -0.368 0.000 2.072 33 L HA 0.088 4.427 4.340 -0.003 0.000 0.205 33 L C 2.728 179.575 176.870 -0.038 0.000 1.079 33 L CA 1.193 55.655 54.840 -0.629 0.000 0.752 33 L CB -0.904 40.505 42.059 -1.084 0.000 0.906 33 L HN 0.438 nan 8.230 nan 0.000 0.436 34 G N -0.395 108.421 108.800 0.027 0.000 2.480 34 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.216 34 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.216 34 G C 1.318 176.166 174.900 -0.085 0.000 1.200 34 G CA 0.641 45.752 45.100 0.019 0.000 0.782 34 G HN 0.211 nan 8.290 nan 0.000 0.554 35 F N -0.326 119.755 119.950 0.218 0.000 2.408 35 F HA 0.060 4.585 4.527 -0.003 0.000 0.300 35 F C 2.176 178.080 175.800 0.174 0.000 1.090 35 F CA 0.321 58.433 58.000 0.185 0.000 1.427 35 F CB -0.483 38.615 39.000 0.163 0.000 1.070 35 F HN 0.285 nan 8.300 nan 0.000 0.549 36 Y N -0.953 119.456 120.300 0.181 0.000 2.293 36 Y HA -0.187 4.362 4.550 -0.003 0.000 0.291 36 Y C 1.662 177.499 175.900 -0.105 0.000 1.137 36 Y CA 1.439 59.567 58.100 0.047 0.000 1.202 36 Y CB -0.638 37.848 38.460 0.042 0.000 0.990 36 Y HN 0.000 nan 8.280 nan 0.000 0.537 37 F N -0.362 119.571 119.950 -0.029 0.000 2.743 37 F HA 0.024 4.550 4.527 -0.002 0.000 0.297 37 F C 1.982 177.763 175.800 -0.031 0.000 1.131 37 F CA 0.773 58.728 58.000 -0.076 0.000 1.426 37 F CB -0.150 38.900 39.000 0.084 0.000 1.116 37 F HN 0.030 nan 8.300 nan 0.000 0.583 38 D N 0.371 120.862 120.400 0.152 0.000 2.363 38 D HA -0.053 4.585 4.640 -0.003 0.000 0.220 38 D C 0.829 177.186 176.300 0.094 0.000 0.994 38 D CA 0.227 54.313 54.000 0.144 0.000 0.890 38 D CB 0.131 41.065 40.800 0.223 0.000 0.906 38 D HN 0.083 nan 8.370 nan 0.000 0.530 39 R N 1.187 121.684 120.500 -0.004 0.000 2.623 39 R HA -0.023 4.316 4.340 -0.003 0.000 0.271 39 R C 1.305 177.591 176.300 -0.023 0.000 1.043 39 R CA 0.199 56.279 56.100 -0.032 0.000 1.083 39 R CB 0.536 30.741 30.300 -0.159 0.000 0.974 39 R HN 0.247 nan 8.270 nan 0.000 0.436 40 D N 1.765 122.168 120.400 0.004 0.000 2.371 40 D HA -0.135 4.503 4.640 -0.003 0.000 0.221 40 D C 0.272 176.572 176.300 -0.000 0.000 0.986 40 D CA 0.738 54.746 54.000 0.013 0.000 0.899 40 D CB 0.174 40.987 40.800 0.021 0.000 0.902 40 D HN 0.566 nan 8.370 nan 0.000 0.530 41 D N 0.262 120.646 120.400 -0.026 0.000 2.398 41 D HA -0.011 4.627 4.640 -0.003 0.000 0.210 41 D C 1.629 177.901 176.300 -0.046 0.000 1.094 41 D CA -0.171 53.815 54.000 -0.023 0.000 0.839 41 D CB 0.370 41.159 40.800 -0.018 0.000 0.963 41 D HN 0.208 nan 8.370 nan 0.000 0.506 42 V N 0.433 120.291 119.914 -0.093 0.000 2.911 42 V HA 0.336 4.455 4.120 -0.003 0.000 0.237 42 V C 1.554 177.669 176.094 0.036 0.000 1.156 42 V CA 0.569 62.808 62.300 -0.101 0.000 1.180 42 V CB -0.348 31.237 31.823 -0.396 0.000 0.932 42 V HN 0.340 nan 8.190 nan 0.000 0.483 43 A N 0.284 123.126 122.820 0.038 0.000 2.826 43 A HA -0.215 4.103 4.320 -0.003 0.000 0.274 43 A C 0.313 177.980 177.584 0.138 0.000 1.443 43 A CA 1.043 53.130 52.037 0.085 0.000 0.833 43 A CB -1.738 17.305 19.000 0.071 0.000 1.023 43 A HN 0.408 nan 8.150 nan 0.000 0.600 44 L N -0.046 121.310 121.223 0.221 0.000 2.589 44 L HA 0.460 4.799 4.340 -0.003 0.000 0.244 44 L C 1.195 178.147 176.870 0.136 0.000 1.159 44 L CA 0.380 55.344 54.840 0.207 0.000 1.074 44 L CB 0.320 42.580 42.059 0.334 0.000 1.391 44 L HN 0.397 nan 8.230 nan 0.000 0.423 45 E N 1.099 121.352 120.200 0.088 0.000 2.147 45 E HA -0.200 4.148 4.350 -0.003 0.000 0.199 45 E C 2.009 178.621 176.600 0.021 0.000 1.005 45 E CA 1.665 58.099 56.400 0.056 0.000 0.810 45 E CB 0.036 29.747 29.700 0.018 0.000 0.736 45 E HN 0.699 nan 8.360 nan 0.000 0.460 46 G N -0.512 108.264 108.800 -0.039 0.000 2.442 46 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.219 46 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.219 46 G C 1.640 176.493 174.900 -0.079 0.000 1.141 46 G CA 1.107 46.155 45.100 -0.087 0.000 0.763 46 G HN 0.249 nan 8.290 nan 0.000 0.554 47 V N 0.622 120.465 119.914 -0.118 0.000 2.346 47 V HA -0.183 3.936 4.120 -0.003 0.000 0.244 47 V C 3.047 179.204 176.094 0.104 0.000 1.037 47 V CA 1.449 63.650 62.300 -0.165 0.000 1.029 47 V CB -0.827 30.578 31.823 -0.695 0.000 0.663 47 V HN 0.663 nan 8.190 nan 0.000 0.454 48 C N 0.564 119.964 119.300 0.167 0.000 2.385 48 C HA -0.325 4.133 4.460 -0.003 0.000 0.275 48 C C 2.708 177.781 174.990 0.139 0.000 1.207 48 C CA 2.145 61.280 59.018 0.196 0.000 1.760 48 C CB -1.286 26.518 27.740 0.107 0.000 2.051 48 C HN 0.727 nan 8.230 nan 0.000 0.467 49 H N -0.998 118.073 119.070 0.002 0.000 2.387 49 H HA -0.064 4.490 4.556 -0.003 0.000 0.299 49 H C 1.841 177.148 175.328 -0.035 0.000 1.090 49 H CA 2.245 58.278 56.048 -0.026 0.000 1.332 49 H CB -0.720 29.022 29.762 -0.033 0.000 1.386 49 H HN 0.640 nan 8.280 nan 0.000 0.516 50 F N 0.007 119.808 119.950 -0.249 0.000 2.046 50 F HA -0.216 4.309 4.527 -0.003 0.000 0.297 50 F C 1.806 177.248 175.800 -0.598 0.000 1.123 50 F CA 1.456 59.166 58.000 -0.484 0.000 1.199 50 F CB -0.957 37.642 39.000 -0.668 0.000 0.972 50 F HN 0.098 nan 8.300 nan 0.000 0.474 51 F N 0.393 120.205 119.950 -0.230 0.000 2.186 51 F HA -0.064 4.462 4.527 -0.002 0.000 0.299 51 F C 2.621 178.245 175.800 -0.294 0.000 1.090 51 F CA 1.351 59.141 58.000 -0.351 0.000 1.307 51 F CB -0.863 38.075 39.000 -0.102 0.000 1.019 51 F HN -0.140 nan 8.300 nan 0.000 0.489 52 R N 0.173 120.611 120.500 -0.102 0.000 2.096 52 R HA -0.126 4.212 4.340 -0.003 0.000 0.235 52 R C 2.080 178.268 176.300 -0.187 0.000 1.127 52 R CA 1.177 57.202 56.100 -0.125 0.000 0.968 52 R CB -0.309 29.907 30.300 -0.140 0.000 0.861 52 R HN 0.254 nan 8.270 nan 0.000 0.440 53 E N 0.486 120.496 120.200 -0.317 0.000 2.150 53 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 53 E C 2.027 178.462 176.600 -0.275 0.000 0.985 53 E CA 0.562 56.792 56.400 -0.284 0.000 0.814 53 E CB 0.017 29.526 29.700 -0.318 0.000 0.752 53 E HN 0.185 nan 8.360 nan 0.000 0.466 54 L N 0.657 121.617 121.223 -0.437 0.000 2.046 54 L HA -0.118 4.221 4.340 -0.003 0.000 0.208 54 L C 2.390 179.123 176.870 -0.229 0.000 1.077 54 L CA 1.496 56.023 54.840 -0.522 0.000 0.747 54 L CB -1.441 39.953 42.059 -1.108 0.000 0.896 54 L HN 0.010 nan 8.230 nan 0.000 0.432 55 A N -0.487 122.283 122.820 -0.083 0.000 1.908 55 A HA -0.268 4.051 4.320 -0.003 0.000 0.218 55 A C 2.311 179.950 177.584 0.092 0.000 1.181 55 A CA 1.915 54.037 52.037 0.141 0.000 0.627 55 A CB -0.528 18.563 19.000 0.152 0.000 0.818 55 A HN 0.532 nan 8.150 nan 0.000 0.445 56 E N -0.363 119.848 120.200 0.019 0.000 2.051 56 E HA -0.230 4.118 4.350 -0.003 0.000 0.192 56 E C 2.007 178.629 176.600 0.037 0.000 0.991 56 E CA 1.225 57.638 56.400 0.021 0.000 0.799 56 E CB -0.236 29.453 29.700 -0.019 0.000 0.748 56 E HN 0.690 nan 8.360 nan 0.000 0.449 57 E N -0.055 120.149 120.200 0.008 0.000 2.097 57 E HA -0.220 4.129 4.350 -0.003 0.000 0.196 57 E C 2.074 178.749 176.600 0.125 0.000 1.000 57 E CA 1.167 57.586 56.400 0.032 0.000 0.804 57 E CB 0.131 29.821 29.700 -0.017 0.000 0.740 57 E HN 0.095 nan 8.360 nan 0.000 0.454 58 K N 0.394 120.903 120.400 0.182 0.000 2.062 58 K HA -0.106 4.213 4.320 -0.003 0.000 0.205 58 K C 2.049 178.815 176.600 0.277 0.000 1.051 58 K CA 0.590 57.077 56.287 0.334 0.000 0.941 58 K CB -0.513 32.204 32.500 0.361 0.000 0.719 58 K HN 0.075 nan 8.250 nan 0.000 0.440 59 R N 1.847 122.456 120.500 0.181 0.000 2.105 59 R HA -0.164 4.174 4.340 -0.003 0.000 0.239 59 R C 1.554 177.919 176.300 0.108 0.000 1.135 59 R CA 1.599 57.780 56.100 0.135 0.000 0.967 59 R CB -0.094 30.261 30.300 0.092 0.000 0.861 59 R HN 0.100 nan 8.270 nan 0.000 0.442 60 E N -0.421 119.835 120.200 0.093 0.000 2.031 60 E HA -0.080 4.268 4.350 -0.003 0.000 0.193 60 E C 1.883 178.529 176.600 0.076 0.000 0.994 60 E CA 1.777 58.221 56.400 0.074 0.000 0.800 60 E CB -0.749 28.984 29.700 0.056 0.000 0.752 60 E HN 0.554 nan 8.360 nan 0.000 0.447 61 G N 0.363 109.192 108.800 0.049 0.000 2.469 61 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.219 61 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.219 61 G C 1.630 176.397 174.900 -0.221 0.000 1.150 61 G CA 1.411 46.450 45.100 -0.100 0.000 0.763 61 G HN 0.434 nan 8.290 nan 0.000 0.561 62 A N 0.995 123.754 122.820 -0.101 0.000 1.835 62 A HA -0.066 4.253 4.320 -0.003 0.000 0.215 62 A C 2.140 179.772 177.584 0.081 0.000 1.199 62 A CA 1.993 54.050 52.037 0.034 0.000 0.615 62 A CB -0.674 18.417 19.000 0.152 0.000 0.838 62 A HN 0.440 nan 8.150 nan 0.000 0.444 63 E N -0.522 119.737 120.200 0.098 0.000 2.114 63 E HA -0.266 4.082 4.350 -0.003 0.000 0.199 63 E C 2.300 178.972 176.600 0.120 0.000 1.008 63 E CA 1.528 57.990 56.400 0.104 0.000 0.810 63 E CB -0.269 29.482 29.700 0.086 0.000 0.739 63 E HN 0.511 nan 8.360 nan 0.000 0.456 64 R N 0.277 120.874 120.500 0.161 0.000 2.096 64 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 64 R C 2.524 179.013 176.300 0.315 0.000 1.127 64 R CA 0.900 57.158 56.100 0.263 0.000 0.968 64 R CB -0.317 30.199 30.300 0.361 0.000 0.861 64 R HN 0.190 nan 8.270 nan 0.000 0.440 65 L N 0.603 121.975 121.223 0.249 0.000 2.056 65 L HA -0.180 4.159 4.340 -0.003 0.000 0.207 65 L C 2.402 179.301 176.870 0.050 0.000 1.078 65 L CA 1.158 56.094 54.840 0.161 0.000 0.749 65 L CB -0.459 41.609 42.059 0.016 0.000 0.901 65 L HN 0.162 nan 8.230 nan 0.000 0.433 66 L N -0.127 121.132 121.223 0.059 0.000 2.013 66 L HA -0.292 4.046 4.340 -0.003 0.000 0.212 66 L C 2.756 179.623 176.870 -0.004 0.000 1.073 66 L CA 1.605 56.468 54.840 0.038 0.000 0.753 66 L CB -0.613 41.514 42.059 0.113 0.000 0.890 66 L HN 0.294 nan 8.230 nan 0.000 0.432 67 K N 0.196 120.602 120.400 0.011 0.000 2.002 67 K HA -0.248 4.071 4.320 -0.003 0.000 0.209 67 K C 2.270 178.794 176.600 -0.126 0.000 1.048 67 K CA 1.739 58.008 56.287 -0.028 0.000 0.930 67 K CB -0.155 32.354 32.500 0.016 0.000 0.714 67 K HN 0.187 nan 8.250 nan 0.000 0.438 68 M N 0.973 120.439 119.600 -0.224 0.000 2.159 68 M HA -0.237 4.241 4.480 -0.003 0.000 0.263 68 M C 2.182 178.257 176.300 -0.375 0.000 1.063 68 M CA 1.712 56.731 55.300 -0.467 0.000 1.110 68 M CB -0.199 31.766 32.600 -1.059 0.000 1.374 68 M HN 0.311 nan 8.290 nan 0.000 0.411 69 Q N 0.418 120.066 119.800 -0.254 0.000 2.050 69 Q HA -0.210 4.129 4.340 -0.003 0.000 0.202 69 Q C 1.405 177.254 176.000 -0.251 0.000 0.980 69 Q CA 2.297 57.958 55.803 -0.237 0.000 0.840 69 Q CB -0.097 28.575 28.738 -0.111 0.000 0.898 69 Q HN 0.666 nan 8.270 nan 0.000 0.424 70 N N -0.324 118.273 118.700 -0.172 0.000 2.443 70 N HA -0.168 4.570 4.740 -0.003 0.000 0.184 70 N C 1.402 176.807 175.510 -0.176 0.000 1.037 70 N CA 0.720 53.684 53.050 -0.143 0.000 0.896 70 N CB 0.060 38.496 38.487 -0.085 0.000 0.959 70 N HN 0.266 nan 8.380 nan 0.000 0.442 71 Q N 0.055 119.718 119.800 -0.227 0.000 2.424 71 Q HA 0.104 4.443 4.340 -0.003 0.000 0.204 71 Q C 1.000 176.832 176.000 -0.280 0.000 0.933 71 Q CA 0.425 56.091 55.803 -0.228 0.000 0.929 71 Q CB 0.434 29.028 28.738 -0.240 0.000 1.037 71 Q HN 0.167 nan 8.270 nan 0.000 0.511 72 R N -1.357 118.906 120.500 -0.395 0.000 2.365 72 R HA 0.203 4.541 4.340 -0.003 0.000 0.223 72 R C 0.702 176.748 176.300 -0.423 0.000 0.899 72 R CA 0.737 56.529 56.100 -0.513 0.000 1.059 72 R CB 1.126 30.792 30.300 -1.056 0.000 1.086 72 R HN 0.296 nan 8.270 nan 0.000 0.522 73 G N 0.754 109.374 108.800 -0.299 0.000 2.130 73 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.216 73 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.216 73 G C 0.360 175.169 174.900 -0.150 0.000 0.999 73 G CA -0.029 44.966 45.100 -0.175 0.000 0.686 73 G HN 0.534 nan 8.290 nan 0.000 0.515 74 G N -0.948 107.717 108.800 -0.224 0.000 2.477 74 G HA2 0.590 4.548 3.960 -0.003 0.000 0.304 74 G HA3 0.590 4.548 3.960 -0.003 0.000 0.304 74 G C -0.030 174.831 174.900 -0.065 0.000 1.175 74 G CA -0.613 44.436 45.100 -0.085 0.000 0.907 74 G HN 0.423 nan 8.290 nan 0.000 0.509 75 R N 1.154 121.633 120.500 -0.034 0.000 2.287 75 R HA 0.436 4.774 4.340 -0.003 0.000 0.316 75 R C 0.201 176.442 176.300 -0.098 0.000 1.050 75 R CA -0.570 55.499 56.100 -0.051 0.000 0.983 75 R CB 0.545 30.827 30.300 -0.029 0.000 1.140 75 R HN 0.570 nan 8.270 nan 0.000 0.528 76 A N 6.476 129.206 122.820 -0.149 0.000 2.517 76 A HA 0.067 4.386 4.320 -0.003 0.000 0.284 76 A C -0.025 177.269 177.584 -0.484 0.000 1.195 76 A CA 0.304 52.151 52.037 -0.317 0.000 0.873 76 A CB -0.304 18.495 19.000 -0.336 0.000 1.055 76 A HN 0.700 nan 8.150 nan 0.000 0.538 77 L N 3.031 124.018 121.223 -0.394 0.000 2.295 77 L HA 0.498 4.837 4.340 -0.003 0.000 0.285 77 L C -0.557 176.064 176.870 -0.415 0.000 1.035 77 L CA -0.526 54.119 54.840 -0.324 0.000 0.806 77 L CB 1.118 43.104 42.059 -0.122 0.000 1.214 77 L HN 0.600 nan 8.230 nan 0.000 0.426 78 F N 1.748 121.713 119.950 0.025 0.000 2.379 78 F HA 0.508 5.033 4.527 -0.003 0.000 0.332 78 F C 0.444 176.261 175.800 0.028 0.000 1.096 78 F CA -0.275 57.742 58.000 0.029 0.000 1.105 78 F CB 1.220 40.236 39.000 0.027 0.000 1.189 78 F HN 0.433 nan 8.300 nan 0.000 0.515 79 Q N 1.148 121.087 119.800 0.231 0.000 2.528 79 Q HA 0.306 4.645 4.340 -0.003 0.000 0.289 79 Q C -1.588 174.493 176.000 0.135 0.000 1.091 79 Q CA -1.052 54.834 55.803 0.138 0.000 0.797 79 Q CB 2.126 30.921 28.738 0.095 0.000 1.466 79 Q HN 0.726 nan 8.270 nan 0.000 0.436 80 D N 1.463 121.923 120.400 0.099 0.000 2.253 80 D HA 0.226 4.865 4.640 -0.003 0.000 0.249 80 D C -0.407 175.956 176.300 0.104 0.000 1.049 80 D CA -0.366 53.691 54.000 0.095 0.000 0.929 80 D CB 1.069 41.914 40.800 0.075 0.000 1.176 80 D HN 0.444 nan 8.370 nan 0.000 0.437 81 L N 1.453 122.753 121.223 0.128 0.000 2.268 81 L HA 0.104 4.443 4.340 -0.003 0.000 0.289 81 L C 0.762 177.744 176.870 0.187 0.000 1.064 81 L CA -0.721 54.224 54.840 0.174 0.000 0.824 81 L CB 0.770 42.965 42.059 0.226 0.000 1.202 81 L HN 0.170 nan 8.230 nan 0.000 0.433 82 Q N 3.887 123.752 119.800 0.110 0.000 2.286 82 Q HA 0.000 4.338 4.340 -0.003 0.000 0.290 82 Q C 0.024 175.999 176.000 -0.042 0.000 1.049 82 Q CA 0.270 56.095 55.803 0.036 0.000 0.923 82 Q CB 0.837 29.583 28.738 0.014 0.000 1.183 82 Q HN 0.526 nan 8.270 nan 0.000 0.383 83 K N 2.717 123.036 120.400 -0.136 0.000 2.380 83 K HA 0.290 4.609 4.320 -0.003 0.000 0.267 83 K C -2.313 174.090 176.600 -0.328 0.000 0.990 83 K CA -1.306 54.752 56.287 -0.382 0.000 0.946 83 K CB -0.355 32.000 32.500 -0.242 0.000 0.937 83 K HN 0.163 nan 8.250 nan 0.000 0.491 84 P HA -0.024 nan 4.420 nan 0.000 0.266 84 P C -0.811 176.422 177.300 -0.112 0.000 1.195 84 P CA 0.019 63.042 63.100 -0.130 0.000 0.768 84 P CB 0.679 32.417 31.700 0.064 0.000 0.838 85 S N 3.020 118.684 115.700 -0.060 0.000 3.965 85 S HA 0.257 4.726 4.470 -0.003 0.000 0.195 85 S C -0.367 174.092 174.600 -0.236 0.000 1.449 85 S CA -0.027 58.100 58.200 -0.121 0.000 0.965 85 S CB -1.008 62.150 63.200 -0.070 0.000 1.459 85 S HN 0.428 nan 8.310 nan 0.000 0.476 86 Q N -0.158 119.386 119.800 -0.425 0.000 2.993 86 Q HA 0.002 4.340 4.340 -0.003 0.000 0.225 86 Q C -1.125 174.311 176.000 -0.940 0.000 0.998 86 Q CA -0.512 54.871 55.803 -0.701 0.000 0.912 86 Q CB 0.485 28.626 28.738 -0.995 0.000 2.199 86 Q HN 0.264 nan 8.270 nan 0.000 0.560 87 D N 0.082 120.041 120.400 -0.735 0.000 2.725 87 D HA 0.054 4.692 4.640 -0.003 0.000 0.269 87 D C -0.440 175.537 176.300 -0.538 0.000 1.018 87 D CA 0.710 54.398 54.000 -0.520 0.000 0.956 87 D CB 0.672 41.329 40.800 -0.238 0.000 1.141 87 D HN 0.301 nan 8.370 nan 0.000 0.478 88 E N 0.368 120.261 120.200 -0.511 0.000 2.283 88 E HA 0.067 4.416 4.350 -0.003 0.000 0.278 88 E C 0.137 176.245 176.600 -0.821 0.000 1.027 88 E CA -0.372 55.737 56.400 -0.485 0.000 0.843 88 E CB 1.765 31.350 29.700 -0.190 0.000 1.062 88 E HN 0.256 nan 8.360 nan 0.000 0.401 89 W N 2.037 122.530 121.300 -1.344 0.000 3.127 89 W HA 0.138 4.796 4.660 -0.002 0.000 0.344 89 W C 0.863 177.140 176.519 -0.403 0.000 1.151 89 W CA 0.857 57.694 57.345 -0.848 0.000 1.765 89 W CB 0.575 29.485 29.460 -0.917 0.000 1.085 89 W HN 0.906 nan 8.180 nan 0.000 0.596 90 G N 1.000 109.749 108.800 -0.086 0.000 2.525 90 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.248 90 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.248 90 G C 0.163 175.242 174.900 0.298 0.000 1.238 90 G CA -0.042 45.144 45.100 0.144 0.000 0.926 90 G HN -0.028 nan 8.290 nan 0.000 0.574 91 T N 0.584 115.290 114.554 0.254 0.000 2.734 91 T HA 0.387 4.735 4.350 -0.003 0.000 0.314 91 T C 1.989 176.954 174.700 0.441 0.000 1.057 91 T CA 0.901 63.178 62.100 0.295 0.000 1.047 91 T CB 0.551 69.529 68.868 0.184 0.000 0.991 91 T HN 0.840 nan 8.240 nan 0.000 0.540 92 T N 1.209 116.014 114.554 0.419 0.000 2.746 92 T HA -0.097 4.252 4.350 -0.003 0.000 0.267 92 T C 2.043 176.884 174.700 0.235 0.000 1.039 92 T CA 0.707 63.017 62.100 0.350 0.000 1.142 92 T CB -0.314 68.642 68.868 0.147 0.000 0.866 92 T HN 0.349 nan 8.240 nan 0.000 0.444 93 L N 2.115 123.424 121.223 0.144 0.000 1.963 93 L HA -0.190 4.149 4.340 -0.003 0.000 0.220 93 L C 2.005 178.958 176.870 0.139 0.000 1.076 93 L CA 2.012 56.904 54.840 0.088 0.000 0.772 93 L CB -0.791 41.302 42.059 0.057 0.000 0.892 93 L HN 0.185 nan 8.230 nan 0.000 0.435 94 D N -0.375 120.123 120.400 0.164 0.000 2.149 94 D HA -0.195 4.443 4.640 -0.003 0.000 0.198 94 D C 2.089 178.533 176.300 0.239 0.000 0.990 94 D CA 1.510 55.614 54.000 0.174 0.000 0.839 94 D CB -0.175 40.719 40.800 0.156 0.000 0.948 94 D HN 0.555 nan 8.370 nan 0.000 0.460 95 A N 1.108 124.110 122.820 0.302 0.000 1.858 95 A HA -0.175 4.143 4.320 -0.003 0.000 0.216 95 A C 2.260 179.977 177.584 0.222 0.000 1.190 95 A CA 1.494 53.677 52.037 0.243 0.000 0.617 95 A CB -0.655 18.549 19.000 0.340 0.000 0.827 95 A HN 0.100 nan 8.150 nan 0.000 0.443 96 M N -0.728 119.062 119.600 0.316 0.000 2.195 96 M HA -0.171 4.308 4.480 -0.003 0.000 0.260 96 M C 1.916 178.361 176.300 0.242 0.000 1.066 96 M CA 1.738 57.241 55.300 0.338 0.000 1.089 96 M CB -0.168 32.578 32.600 0.243 0.000 1.377 96 M HN 0.370 nan 8.290 nan 0.000 0.411 97 K N -1.083 119.427 120.400 0.183 0.000 2.167 97 K HA 0.049 4.367 4.320 -0.003 0.000 0.203 97 K C 1.853 178.539 176.600 0.144 0.000 1.052 97 K CA 1.032 57.403 56.287 0.140 0.000 0.956 97 K CB -0.113 32.452 32.500 0.108 0.000 0.735 97 K HN 0.369 nan 8.250 nan 0.000 0.451 98 A N 1.013 123.936 122.820 0.170 0.000 1.969 98 A HA -0.069 4.250 4.320 -0.003 0.000 0.218 98 A C 2.249 179.920 177.584 0.144 0.000 1.169 98 A CA 1.718 53.853 52.037 0.164 0.000 0.635 98 A CB -0.529 18.621 19.000 0.251 0.000 0.810 98 A HN 0.324 nan 8.150 nan 0.000 0.445 99 A N -0.203 122.742 122.820 0.209 0.000 1.872 99 A HA -0.027 4.291 4.320 -0.003 0.000 0.214 99 A C 2.134 179.862 177.584 0.239 0.000 1.187 99 A CA 1.344 53.561 52.037 0.300 0.000 0.614 99 A CB -0.589 18.717 19.000 0.510 0.000 0.826 99 A HN 0.533 nan 8.150 nan 0.000 0.442 100 I N -0.140 120.548 120.570 0.198 0.000 2.454 100 I HA -0.189 3.980 4.170 -0.003 0.000 0.254 100 I C 2.009 178.188 176.117 0.103 0.000 1.156 100 I CA 0.968 62.354 61.300 0.144 0.000 1.433 100 I CB 0.112 38.183 38.000 0.118 0.000 1.082 100 I HN 0.173 nan 8.210 nan 0.000 0.432 101 V N 0.452 120.423 119.914 0.095 0.000 2.323 101 V HA -0.247 3.872 4.120 -0.003 0.000 0.244 101 V C 2.277 178.398 176.094 0.045 0.000 1.041 101 V CA 1.468 63.805 62.300 0.061 0.000 1.025 101 V CB -0.553 31.302 31.823 0.054 0.000 0.656 101 V HN 0.414 nan 8.190 nan 0.000 0.451 102 L N 0.234 121.483 121.223 0.045 0.000 2.187 102 L HA -0.139 4.199 4.340 -0.003 0.000 0.213 102 L C 2.399 179.274 176.870 0.009 0.000 1.100 102 L CA 1.865 56.702 54.840 -0.005 0.000 0.765 102 L CB -0.661 41.353 42.059 -0.074 0.000 0.904 102 L HN 0.309 nan 8.230 nan 0.000 0.437 103 E N -0.141 120.100 120.200 0.068 0.000 2.051 103 E HA -0.145 4.203 4.350 -0.003 0.000 0.189 103 E C 2.120 178.742 176.600 0.037 0.000 0.979 103 E CA 0.895 57.335 56.400 0.066 0.000 0.803 103 E CB -0.240 29.523 29.700 0.105 0.000 0.761 103 E HN 0.534 nan 8.360 nan 0.000 0.451 104 K N 0.917 121.339 120.400 0.037 0.000 2.160 104 K HA -0.080 4.239 4.320 -0.003 0.000 0.206 104 K C 2.322 178.926 176.600 0.007 0.000 1.047 104 K CA 1.220 57.521 56.287 0.023 0.000 0.930 104 K CB -0.128 32.386 32.500 0.023 0.000 0.720 104 K HN -0.051 nan 8.250 nan 0.000 0.450 105 S N 1.363 117.061 115.700 -0.003 0.000 2.356 105 S HA -0.109 4.360 4.470 -0.003 0.000 0.223 105 S C 1.916 176.490 174.600 -0.043 0.000 1.032 105 S CA 1.054 59.241 58.200 -0.022 0.000 1.005 105 S CB -0.162 63.020 63.200 -0.030 0.000 0.867 105 S HN 0.085 nan 8.310 nan 0.000 0.449 106 L N 2.377 123.557 121.223 -0.072 0.000 2.093 106 L HA 0.001 4.340 4.340 -0.003 0.000 0.208 106 L C 2.137 178.985 176.870 -0.037 0.000 1.085 106 L CA 1.347 56.113 54.840 -0.122 0.000 0.755 106 L CB -0.954 40.953 42.059 -0.254 0.000 0.904 106 L HN 0.382 nan 8.230 nan 0.000 0.435 107 N N -0.794 117.910 118.700 0.005 0.000 2.149 107 N HA -0.277 4.462 4.740 -0.003 0.000 0.188 107 N C 1.915 177.439 175.510 0.022 0.000 1.019 107 N CA 0.905 53.975 53.050 0.034 0.000 0.857 107 N CB 0.162 38.668 38.487 0.033 0.000 0.997 107 N HN 0.303 nan 8.380 nan 0.000 0.426 108 Q N 0.685 120.491 119.800 0.009 0.000 2.124 108 Q HA -0.018 4.320 4.340 -0.003 0.000 0.202 108 Q C 1.832 177.839 176.000 0.012 0.000 0.977 108 Q CA 1.668 57.476 55.803 0.008 0.000 0.850 108 Q CB -0.283 28.456 28.738 0.002 0.000 0.901 108 Q HN 0.451 nan 8.270 nan 0.000 0.429 109 A N -0.317 122.505 122.820 0.004 0.000 1.873 109 A HA -0.146 4.172 4.320 -0.003 0.000 0.215 109 A C 1.817 179.422 177.584 0.034 0.000 1.186 109 A CA 1.373 53.415 52.037 0.008 0.000 0.616 109 A CB -0.701 18.290 19.000 -0.015 0.000 0.823 109 A HN 0.390 nan 8.150 nan 0.000 0.442 110 L N -0.832 120.420 121.223 0.048 0.000 2.013 110 L HA -0.187 4.152 4.340 -0.003 0.000 0.212 110 L C 2.394 179.321 176.870 0.094 0.000 1.073 110 L CA 1.363 56.253 54.840 0.082 0.000 0.753 110 L CB -1.267 40.858 42.059 0.111 0.000 0.890 110 L HN 0.270 nan 8.230 nan 0.000 0.432 111 L N -0.534 120.721 121.223 0.053 0.000 2.042 111 L HA -0.233 4.106 4.340 -0.003 0.000 0.210 111 L C 2.253 179.168 176.870 0.076 0.000 1.076 111 L CA 1.749 56.612 54.840 0.037 0.000 0.749 111 L CB -0.966 41.099 42.059 0.010 0.000 0.893 111 L HN 0.344 nan 8.230 nan 0.000 0.432 112 D N -1.331 119.103 120.400 0.057 0.000 2.162 112 D HA -0.118 4.520 4.640 -0.003 0.000 0.203 112 D C 2.161 178.497 176.300 0.061 0.000 0.967 112 D CA 0.765 54.796 54.000 0.050 0.000 0.840 112 D CB 0.015 40.831 40.800 0.027 0.000 0.972 112 D HN 0.203 nan 8.370 nan 0.000 0.482 113 L N 0.949 122.213 121.223 0.068 0.000 2.093 113 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 113 L C 2.178 179.095 176.870 0.078 0.000 1.085 113 L CA 1.732 56.606 54.840 0.057 0.000 0.755 113 L CB -0.816 41.274 42.059 0.052 0.000 0.904 113 L HN 0.087 nan 8.230 nan 0.000 0.435 114 H N -0.103 118.988 119.070 0.034 0.000 2.387 114 H HA -0.142 4.412 4.556 -0.003 0.000 0.299 114 H C 1.848 177.192 175.328 0.026 0.000 1.099 114 H CA 1.718 57.792 56.048 0.043 0.000 1.315 114 H CB 0.207 30.000 29.762 0.050 0.000 1.380 114 H HN 0.500 nan 8.280 nan 0.000 0.513 115 A N 1.244 124.155 122.820 0.152 0.000 1.872 115 A HA -0.076 4.243 4.320 -0.003 0.000 0.214 115 A C 2.704 180.297 177.584 0.015 0.000 1.187 115 A CA 1.122 53.214 52.037 0.090 0.000 0.614 115 A CB -0.960 18.089 19.000 0.082 0.000 0.826 115 A HN 0.476 nan 8.150 nan 0.000 0.442 116 L N -0.052 121.173 121.223 0.004 0.000 2.127 116 L HA -0.042 4.296 4.340 -0.003 0.000 0.211 116 L C 2.101 178.939 176.870 -0.054 0.000 1.089 116 L CA 1.920 56.745 54.840 -0.025 0.000 0.757 116 L CB -0.507 41.535 42.059 -0.027 0.000 0.899 116 L HN 0.297 nan 8.230 nan 0.000 0.434 117 G N -1.459 107.301 108.800 -0.067 0.000 2.708 117 G HA2 -0.139 3.820 3.960 -0.003 0.000 0.210 117 G HA3 -0.139 3.820 3.960 -0.003 0.000 0.210 117 G C 1.305 176.137 174.900 -0.112 0.000 1.141 117 G CA 0.757 45.797 45.100 -0.100 0.000 0.788 117 G HN 0.621 nan 8.290 nan 0.000 0.531 118 S N -1.400 114.249 115.700 -0.085 0.000 3.019 118 S HA 0.408 4.876 4.470 -0.003 0.000 0.258 118 S C 2.274 176.850 174.600 -0.039 0.000 1.082 118 S CA 1.034 59.194 58.200 -0.067 0.000 0.836 118 S CB -0.194 62.972 63.200 -0.056 0.000 0.834 118 S HN 0.393 nan 8.310 nan 0.000 0.457 119 A N 1.072 123.876 122.820 -0.027 0.000 2.178 119 A HA 0.120 4.438 4.320 -0.003 0.000 0.218 119 A C 1.570 179.136 177.584 -0.029 0.000 1.157 119 A CA 1.252 53.277 52.037 -0.020 0.000 0.689 119 A CB -0.463 18.530 19.000 -0.012 0.000 0.787 119 A HN 0.659 nan 8.150 nan 0.000 0.465 120 Q N -0.135 119.640 119.800 -0.042 0.000 2.831 120 Q HA 0.514 4.853 4.340 -0.003 0.000 0.366 120 Q C -0.262 175.702 176.000 -0.060 0.000 0.899 120 Q CA -0.257 55.516 55.803 -0.050 0.000 0.987 120 Q CB 0.242 28.944 28.738 -0.060 0.000 1.382 120 Q HN 0.472 nan 8.270 nan 0.000 0.403 121 A N 2.362 125.151 122.820 -0.051 0.000 2.116 121 A HA -0.170 4.148 4.320 -0.003 0.000 0.327 121 A C -0.197 177.344 177.584 -0.071 0.000 0.883 121 A CA 1.337 53.341 52.037 -0.055 0.000 1.423 121 A CB -0.332 18.642 19.000 -0.044 0.000 0.662 121 A HN 0.647 nan 8.150 nan 0.000 0.285 122 D N 3.743 124.093 120.400 -0.084 0.000 2.363 122 D HA 0.398 5.037 4.640 -0.003 0.000 0.258 122 D C -1.722 174.511 176.300 -0.112 0.000 1.259 122 D CA -1.804 52.140 54.000 -0.095 0.000 0.921 122 D CB 1.180 41.933 40.800 -0.079 0.000 1.201 122 D HN 0.157 nan 8.370 nan 0.000 0.524 123 P HA -0.191 nan 4.420 nan 0.000 0.212 123 P C 0.715 177.950 177.300 -0.108 0.000 1.174 123 P CA 1.745 64.748 63.100 -0.162 0.000 0.934 123 P CB -0.007 31.564 31.700 -0.214 0.000 0.791 124 H N -2.251 116.849 119.070 0.051 0.000 2.553 124 H HA 0.139 4.694 4.556 -0.002 0.000 0.269 124 H C 1.568 176.969 175.328 0.122 0.000 1.011 124 H CA 0.064 56.157 56.048 0.076 0.000 1.150 124 H CB -1.110 28.688 29.762 0.059 0.000 1.339 124 H HN 0.104 nan 8.280 nan 0.000 0.604 125 L N -0.183 121.155 121.223 0.191 0.000 2.189 125 L HA 0.083 4.422 4.340 -0.003 0.000 0.199 125 L C 1.266 178.216 176.870 0.135 0.000 1.074 125 L CA 0.777 55.742 54.840 0.208 0.000 0.783 125 L CB -0.242 41.895 42.059 0.130 0.000 0.955 125 L HN 0.315 nan 8.230 nan 0.000 0.460 126 C N 1.008 120.297 119.300 -0.018 0.000 2.503 126 C HA 0.005 4.463 4.460 -0.003 0.000 0.302 126 C C 1.560 176.583 174.990 0.054 0.000 1.475 126 C CA 0.340 59.268 59.018 -0.150 0.000 1.625 126 C CB -2.031 25.578 27.740 -0.219 0.000 1.564 126 C HN 0.581 nan 8.230 nan 0.000 0.603 127 D N -1.391 119.084 120.400 0.125 0.000 2.331 127 D HA 0.062 4.700 4.640 -0.003 0.000 0.300 127 D C 1.411 177.814 176.300 0.173 0.000 1.090 127 D CA -0.003 54.090 54.000 0.154 0.000 0.905 127 D CB -0.279 40.606 40.800 0.141 0.000 1.600 127 D HN 0.367 nan 8.370 nan 0.000 0.511 128 F N 2.290 122.295 119.950 0.093 0.000 2.126 128 F HA -0.177 4.348 4.527 -0.003 0.000 0.299 128 F C 1.838 177.690 175.800 0.087 0.000 1.096 128 F CA 1.122 59.144 58.000 0.037 0.000 1.255 128 F CB -0.142 38.885 39.000 0.044 0.000 0.997 128 F HN -0.127 nan 8.300 nan 0.000 0.479 129 L N 0.545 121.831 121.223 0.105 0.000 2.012 129 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 129 L C 2.354 179.319 176.870 0.158 0.000 1.073 129 L CA 1.937 56.911 54.840 0.222 0.000 0.748 129 L CB -1.678 40.576 42.059 0.326 0.000 0.891 129 L HN 0.198 nan 8.230 nan 0.000 0.431 130 E N -0.964 119.322 120.200 0.145 0.000 2.051 130 E HA -0.063 4.285 4.350 -0.003 0.000 0.189 130 E C 2.262 178.868 176.600 0.009 0.000 0.979 130 E CA 1.047 57.502 56.400 0.092 0.000 0.803 130 E CB -0.473 29.284 29.700 0.094 0.000 0.761 130 E HN 0.223 nan 8.360 nan 0.000 0.451 131 S N 0.249 115.948 115.700 -0.001 0.000 2.380 131 S HA -0.228 4.240 4.470 -0.003 0.000 0.229 131 S C 1.662 176.234 174.600 -0.047 0.000 1.043 131 S CA 1.719 59.920 58.200 0.003 0.000 1.038 131 S CB -0.437 62.810 63.200 0.078 0.000 0.872 131 S HN 0.448 nan 8.310 nan 0.000 0.456 132 H N -1.299 117.477 119.070 -0.490 0.000 2.334 132 H HA 0.148 4.703 4.556 -0.002 0.000 0.315 132 H C 1.806 176.794 175.328 -0.566 0.000 1.056 132 H CA 0.652 56.302 56.048 -0.664 0.000 1.418 132 H CB -0.181 28.860 29.762 -1.201 0.000 1.464 132 H HN 0.301 nan 8.280 nan 0.000 0.587 133 F N 1.500 121.428 119.950 -0.036 0.000 1.992 133 F HA -0.142 4.384 4.527 -0.002 0.000 0.292 133 F C 2.470 178.284 175.800 0.023 0.000 1.192 133 F CA 0.571 58.568 58.000 -0.004 0.000 1.157 133 F CB -1.128 37.852 39.000 -0.033 0.000 0.981 133 F HN -0.076 nan 8.300 nan 0.000 0.483 134 L N 0.271 121.609 121.223 0.191 0.000 2.064 134 L HA -0.295 4.044 4.340 -0.003 0.000 0.216 134 L C 1.885 178.785 176.870 0.050 0.000 1.077 134 L CA 2.068 56.964 54.840 0.094 0.000 0.766 134 L CB -1.112 40.966 42.059 0.032 0.000 0.890 134 L HN 0.155 nan 8.230 nan 0.000 0.435 135 D N -1.191 119.225 120.400 0.026 0.000 2.075 135 D HA -0.207 4.431 4.640 -0.003 0.000 0.196 135 D C 2.167 178.470 176.300 0.006 0.000 0.985 135 D CA 1.264 55.266 54.000 0.003 0.000 0.834 135 D CB -0.080 40.710 40.800 -0.018 0.000 0.987 135 D HN 0.378 nan 8.370 nan 0.000 0.452 136 E N 0.284 120.484 120.200 -0.001 0.000 2.187 136 E HA -0.315 4.033 4.350 -0.003 0.000 0.199 136 E C 1.708 178.329 176.600 0.035 0.000 1.004 136 E CA 1.179 57.583 56.400 0.006 0.000 0.813 136 E CB 0.068 29.768 29.700 0.001 0.000 0.736 136 E HN 0.088 nan 8.360 nan 0.000 0.468 137 E N -0.262 119.978 120.200 0.067 0.000 2.110 137 E HA -0.131 4.218 4.350 -0.003 0.000 0.193 137 E C 1.906 178.533 176.600 0.044 0.000 0.988 137 E CA 1.094 57.540 56.400 0.078 0.000 0.804 137 E CB -0.075 29.689 29.700 0.107 0.000 0.745 137 E HN 0.171 nan 8.360 nan 0.000 0.458 138 V N 0.765 120.695 119.914 0.027 0.000 2.379 138 V HA -0.204 3.914 4.120 -0.003 0.000 0.245 138 V C 2.436 178.532 176.094 0.004 0.000 1.044 138 V CA 1.981 64.289 62.300 0.013 0.000 1.036 138 V CB -0.461 31.365 31.823 0.005 0.000 0.664 138 V HN 0.297 nan 8.190 nan 0.000 0.453 139 K N -0.213 120.186 120.400 -0.001 0.000 2.032 139 K HA -0.229 4.090 4.320 -0.003 0.000 0.209 139 K C 2.206 178.799 176.600 -0.013 0.000 1.048 139 K CA 1.861 58.142 56.287 -0.011 0.000 0.927 139 K CB -0.276 32.215 32.500 -0.014 0.000 0.712 139 K HN 0.312 nan 8.250 nan 0.000 0.441 140 L N 1.651 122.873 121.223 -0.000 0.000 2.046 140 L HA -0.098 4.241 4.340 -0.003 0.000 0.208 140 L C 2.039 178.914 176.870 0.008 0.000 1.077 140 L CA 1.543 56.385 54.840 0.003 0.000 0.747 140 L CB -0.248 41.820 42.059 0.016 0.000 0.896 140 L HN 0.249 nan 8.230 nan 0.000 0.432 141 I N -1.047 119.533 120.570 0.017 0.000 2.676 141 I HA -0.220 3.949 4.170 -0.003 0.000 0.259 141 I C 2.421 178.538 176.117 0.001 0.000 1.194 141 I CA 0.741 62.054 61.300 0.022 0.000 1.473 141 I CB -0.285 37.732 38.000 0.029 0.000 1.096 141 I HN 0.299 nan 8.210 nan 0.000 0.443 142 K N 1.449 121.839 120.400 -0.016 0.000 2.044 142 K HA -0.113 4.205 4.320 -0.003 0.000 0.204 142 K C 1.962 178.520 176.600 -0.070 0.000 1.049 142 K CA 1.061 57.330 56.287 -0.031 0.000 0.945 142 K CB 0.130 32.612 32.500 -0.030 0.000 0.724 142 K HN 0.156 nan 8.250 nan 0.000 0.440 143 K N 0.245 120.584 120.400 -0.102 0.000 2.362 143 K HA -0.107 4.212 4.320 -0.003 0.000 0.200 143 K C 2.001 178.360 176.600 -0.401 0.000 1.046 143 K CA 0.930 57.079 56.287 -0.230 0.000 0.952 143 K CB 0.011 32.399 32.500 -0.187 0.000 0.753 143 K HN 0.237 nan 8.250 nan 0.000 0.466 144 M N -0.261 119.247 119.600 -0.153 0.000 2.248 144 M HA -0.044 4.435 4.480 -0.003 0.000 0.265 144 M C 2.055 178.350 176.300 -0.009 0.000 1.079 144 M CA 1.364 56.650 55.300 -0.023 0.000 1.150 144 M CB -0.092 32.561 32.600 0.089 0.000 1.366 144 M HN 0.195 nan 8.290 nan 0.000 0.433 145 G N 0.148 108.938 108.800 -0.018 0.000 2.421 145 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.216 145 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.216 145 G C 1.070 175.965 174.900 -0.009 0.000 1.171 145 G CA 1.212 46.312 45.100 0.000 0.000 0.775 145 G HN 0.413 nan 8.290 nan 0.000 0.543 146 D N 0.189 120.559 120.400 -0.049 0.000 2.149 146 D HA -0.108 4.530 4.640 -0.003 0.000 0.198 146 D C 2.153 178.487 176.300 0.057 0.000 0.990 146 D CA 0.917 54.904 54.000 -0.021 0.000 0.839 146 D CB -0.287 40.480 40.800 -0.054 0.000 0.948 146 D HN 0.276 nan 8.370 nan 0.000 0.460 147 H N 0.534 119.617 119.070 0.021 0.000 2.353 147 H HA -0.008 4.546 4.556 -0.003 0.000 0.300 147 H C 2.451 177.706 175.328 -0.122 0.000 1.090 147 H CA 0.473 56.528 56.048 0.011 0.000 1.327 147 H CB -0.523 29.250 29.762 0.019 0.000 1.383 147 H HN 0.186 nan 8.280 nan 0.000 0.508 148 L N -0.261 120.993 121.223 0.052 0.000 2.046 148 L HA -0.168 4.171 4.340 -0.003 0.000 0.208 148 L C 2.452 179.290 176.870 -0.054 0.000 1.077 148 L CA 1.552 56.380 54.840 -0.020 0.000 0.747 148 L CB -0.685 41.386 42.059 0.019 0.000 0.896 148 L HN 0.246 nan 8.230 nan 0.000 0.432 149 T N -0.251 114.290 114.554 -0.021 0.000 2.652 149 T HA -0.161 4.188 4.350 -0.003 0.000 0.267 149 T C 1.712 176.386 174.700 -0.043 0.000 1.039 149 T CA 1.645 63.733 62.100 -0.020 0.000 1.153 149 T CB -0.274 68.595 68.868 0.001 0.000 0.863 149 T HN 0.299 nan 8.240 nan 0.000 0.428 150 N N 1.084 119.762 118.700 -0.038 0.000 2.025 150 N HA -0.050 4.688 4.740 -0.003 0.000 0.194 150 N C 1.816 177.190 175.510 -0.227 0.000 1.044 150 N CA 0.929 53.950 53.050 -0.048 0.000 0.851 150 N CB -0.662 37.891 38.487 0.110 0.000 1.036 150 N HN 0.287 nan 8.380 nan 0.000 0.422 151 I N 1.423 121.695 120.570 -0.497 0.000 2.394 151 I HA -0.193 3.975 4.170 -0.003 0.000 0.251 151 I C 2.049 178.021 176.117 -0.242 0.000 1.136 151 I CA 1.170 62.122 61.300 -0.580 0.000 1.425 151 I CB -0.149 37.355 38.000 -0.828 0.000 1.079 151 I HN 0.142 nan 8.210 nan 0.000 0.425 152 Q N -0.127 119.580 119.800 -0.154 0.000 2.079 152 Q HA -0.224 4.115 4.340 -0.003 0.000 0.200 152 Q C 2.397 178.366 176.000 -0.052 0.000 0.974 152 Q CA 1.617 57.374 55.803 -0.075 0.000 0.840 152 Q CB -0.311 28.400 28.738 -0.046 0.000 0.898 152 Q HN 0.447 nan 8.270 nan 0.000 0.430 153 R N 0.371 120.841 120.500 -0.049 0.000 2.115 153 R HA -0.106 4.232 4.340 -0.003 0.000 0.230 153 R C 1.912 178.201 176.300 -0.018 0.000 1.111 153 R CA 0.789 56.875 56.100 -0.023 0.000 0.976 153 R CB 0.011 30.303 30.300 -0.014 0.000 0.870 153 R HN 0.234 nan 8.270 nan 0.000 0.445 154 L N -0.359 120.844 121.223 -0.032 0.000 1.995 154 L HA -0.066 4.272 4.340 -0.003 0.000 0.206 154 L C 2.127 178.992 176.870 -0.007 0.000 1.098 154 L CA 0.543 55.378 54.840 -0.009 0.000 0.762 154 L CB -0.543 41.517 42.059 0.001 0.000 0.900 154 L HN -0.026 nan 8.230 nan 0.000 0.441 155 V N 0.915 120.814 119.914 -0.024 0.000 3.330 155 V HA -0.213 3.906 4.120 -0.003 0.000 0.275 155 V C 1.842 177.939 176.094 0.004 0.000 1.211 155 V CA 1.569 63.867 62.300 -0.003 0.000 1.202 155 V CB -0.846 30.964 31.823 -0.022 0.000 0.852 155 V HN 0.630 nan 8.190 nan 0.000 0.563 156 G N -1.993 106.807 108.800 0.001 0.000 2.850 156 G HA2 0.001 3.959 3.960 -0.003 0.000 0.211 156 G HA3 0.001 3.959 3.960 -0.003 0.000 0.211 156 G C 1.277 176.182 174.900 0.009 0.000 1.124 156 G CA 0.777 45.880 45.100 0.004 0.000 0.769 156 G HN 0.501 nan 8.290 nan 0.000 0.535 157 S N -0.178 115.529 115.700 0.012 0.000 2.184 157 S HA 0.136 4.604 4.470 -0.003 0.000 0.159 157 S C 0.460 175.070 174.600 0.018 0.000 1.364 157 S CA 0.153 58.362 58.200 0.014 0.000 2.236 157 S CB 0.012 63.222 63.200 0.017 0.000 0.365 157 S HN 0.116 nan 8.310 nan 0.000 0.359 158 Q N 1.165 120.978 119.800 0.021 0.000 2.337 158 Q HA 0.412 4.751 4.340 -0.003 0.000 0.255 158 Q C 0.927 176.946 176.000 0.032 0.000 0.997 158 Q CA 0.148 55.965 55.803 0.023 0.000 0.925 158 Q CB 1.085 29.835 28.738 0.021 0.000 1.212 158 Q HN 0.651 nan 8.270 nan 0.000 0.436 159 A N 3.404 126.244 122.820 0.033 0.000 1.940 159 A HA -0.157 4.162 4.320 -0.003 0.000 0.219 159 A C 1.918 179.539 177.584 0.061 0.000 1.176 159 A CA 1.967 54.030 52.037 0.042 0.000 0.631 159 A CB -0.620 18.404 19.000 0.040 0.000 0.814 159 A HN 0.806 nan 8.150 nan 0.000 0.446 160 G N -0.445 108.391 108.800 0.060 0.000 2.422 160 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.218 160 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.218 160 G C 1.464 176.425 174.900 0.101 0.000 1.146 160 G CA 1.204 46.349 45.100 0.075 0.000 0.769 160 G HN 0.510 nan 8.290 nan 0.000 0.547 161 L N 1.416 122.690 121.223 0.084 0.000 2.109 161 L HA 0.253 4.591 4.340 -0.003 0.000 0.207 161 L C 2.733 179.697 176.870 0.157 0.000 1.086 161 L CA 2.050 56.960 54.840 0.115 0.000 0.760 161 L CB -0.927 41.174 42.059 0.069 0.000 0.910 161 L HN 0.143 nan 8.230 nan 0.000 0.437 162 G N -0.941 107.923 108.800 0.107 0.000 2.480 162 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.216 162 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.216 162 G C 1.394 176.371 174.900 0.129 0.000 1.200 162 G CA 0.791 45.947 45.100 0.094 0.000 0.782 162 G HN 0.489 nan 8.290 nan 0.000 0.554 163 E N -0.534 119.742 120.200 0.126 0.000 2.086 163 E HA -0.294 4.054 4.350 -0.003 0.000 0.205 163 E C 2.057 178.773 176.600 0.192 0.000 1.027 163 E CA 1.761 58.258 56.400 0.162 0.000 0.830 163 E CB -0.361 29.442 29.700 0.171 0.000 0.751 163 E HN 0.553 nan 8.360 nan 0.000 0.456 164 Y N 1.376 121.722 120.300 0.077 0.000 2.036 164 Y HA -0.251 4.297 4.550 -0.002 0.000 0.273 164 Y C 2.262 178.179 175.900 0.028 0.000 1.135 164 Y CA 1.742 59.871 58.100 0.047 0.000 1.106 164 Y CB -0.682 37.798 38.460 0.033 0.000 0.976 164 Y HN -0.049 nan 8.280 nan 0.000 0.483 165 L N -0.908 120.312 121.223 -0.004 0.000 2.064 165 L HA -0.297 4.041 4.340 -0.003 0.000 0.216 165 L C 2.448 179.220 176.870 -0.163 0.000 1.077 165 L CA 1.935 56.706 54.840 -0.115 0.000 0.766 165 L CB -0.866 41.219 42.059 0.043 0.000 0.890 165 L HN 0.360 nan 8.230 nan 0.000 0.435 166 F N 0.957 120.803 119.950 -0.173 0.000 2.075 166 F HA -0.233 4.293 4.527 -0.002 0.000 0.297 166 F C 2.705 178.351 175.800 -0.256 0.000 1.113 166 F CA 1.965 59.848 58.000 -0.195 0.000 1.218 166 F CB -0.310 38.601 39.000 -0.148 0.000 0.984 166 F HN 0.071 nan 8.300 nan 0.000 0.472 167 E N 0.181 120.204 120.200 -0.294 0.000 2.268 167 E HA -0.185 4.163 4.350 -0.003 0.000 0.195 167 E C 2.054 178.399 176.600 -0.425 0.000 0.995 167 E CA 0.643 56.805 56.400 -0.397 0.000 0.836 167 E CB -0.090 29.494 29.700 -0.195 0.000 0.763 167 E HN 0.253 nan 8.360 nan 0.000 0.491 168 R N -0.189 120.030 120.500 -0.468 0.000 2.140 168 R HA 0.152 4.491 4.340 -0.003 0.000 0.213 168 R C 2.260 178.356 176.300 -0.339 0.000 1.059 168 R CA 0.467 56.306 56.100 -0.434 0.000 1.000 168 R CB -0.127 29.797 30.300 -0.625 0.000 0.910 168 R HN 0.277 nan 8.270 nan 0.000 0.455 169 L N -1.152 119.819 121.223 -0.421 0.000 2.609 169 L HA 0.125 4.464 4.340 -0.003 0.000 0.230 169 L C 1.800 178.346 176.870 -0.539 0.000 1.064 169 L CA 0.370 54.892 54.840 -0.530 0.000 0.873 169 L CB 0.024 41.697 42.059 -0.643 0.000 1.139 169 L HN 0.011 nan 8.230 nan 0.000 0.490 170 T N 0.436 114.627 114.554 -0.605 0.000 2.706 170 T HA -0.009 4.339 4.350 -0.003 0.000 0.255 170 T C 0.956 175.378 174.700 -0.464 0.000 1.048 170 T CA 0.607 62.340 62.100 -0.612 0.000 1.153 170 T CB 0.047 68.214 68.868 -1.168 0.000 0.865 170 T HN -0.101 nan 8.240 nan 0.000 0.414 171 L N 2.460 123.375 121.223 -0.513 0.000 2.437 171 L HA 0.356 4.694 4.340 -0.003 0.000 0.243 171 L C 0.404 177.158 176.870 -0.193 0.000 1.346 171 L CA 0.700 55.352 54.840 -0.313 0.000 1.233 171 L CB -0.276 41.592 42.059 -0.317 0.000 1.436 171 L HN 0.285 nan 8.230 nan 0.000 0.416 172 K N -0.407 119.920 120.400 -0.121 0.000 2.595 172 K HA 0.082 4.401 4.320 -0.003 0.000 0.113 172 K C 0.274 176.933 176.600 0.098 0.000 1.480 172 K CA 0.228 56.498 56.287 -0.030 0.000 1.012 172 K CB -0.632 31.847 32.500 -0.034 0.000 1.477 172 K HN 0.517 nan 8.250 nan 0.000 0.347 173 H N -1.717 117.273 119.070 -0.134 0.000 2.176 173 H HA 0.180 4.734 4.556 -0.002 0.000 0.228 173 H C -0.164 175.118 175.328 -0.077 0.000 0.879 173 H CA -0.265 55.723 56.048 -0.100 0.000 1.027 173 H CB 0.857 30.557 29.762 -0.102 0.000 1.356 173 H HN 0.168 nan 8.280 nan 0.000 0.425 174 D N 0.000 120.435 120.400 0.058 0.000 6.856 174 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 174 D CA 0.000 54.009 54.000 0.014 0.000 0.868 174 D CB 0.000 40.806 40.800 0.011 0.000 0.688 174 D HN 0.000 nan 8.370 nan 0.000 0.683