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 2c32_1_A DATA FIRST_RESID 6 DATA SEQUENCE SASFWRAICA EFFASLFYVF FGLGASLRWA XGPLHVLQVA LAFGLALATL DATA SEQUENCE VQAVGHISGA HVNPAVTFAF LVGSQMSLLR AICYMVAQLL GAVAGAAVLY DATA SEQUENCE SVTPPAVRGN LALNTLHPGV SVGQATIVEI FLTLQFVLCI FATYDERRNG DATA SEQUENCE RLGSVALAVG FSLTLGHLFG MYYTGAGMNP ARSFAPAILT RNFTNHWVYW DATA SEQUENCE VGPVIGAGLG SLLYDFLLFP RLKSVSERLS ILKG 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.751 174.600 0.251 0.000 1.055 6 S CA 0.000 58.278 58.200 0.130 0.000 1.107 6 S CB 0.000 63.254 63.200 0.090 0.000 0.593 7 A N 0.742 123.703 122.820 0.234 0.000 2.216 7 A HA 0.133 4.453 4.320 -0.000 0.000 0.214 7 A C 1.583 179.320 177.584 0.254 0.000 1.160 7 A CA 1.547 53.767 52.037 0.305 0.000 0.725 7 A CB -0.500 18.607 19.000 0.179 0.000 0.784 7 A HN 0.744 nan 8.150 nan 0.000 0.472 8 S N -1.762 114.049 115.700 0.186 0.000 2.906 8 S HA 0.193 4.663 4.470 -0.000 0.000 0.234 8 S C 0.616 175.309 174.600 0.154 0.000 0.973 8 S CA 0.416 58.690 58.200 0.123 0.000 1.036 8 S CB -0.702 62.546 63.200 0.080 0.000 0.798 8 S HN 0.601 nan 8.310 nan 0.000 0.498 9 F N -0.991 118.957 119.950 -0.004 0.000 2.570 9 F HA 0.353 4.880 4.527 -0.000 0.000 0.290 9 F C 0.645 176.311 175.800 -0.223 0.000 0.910 9 F CA -0.399 57.510 58.000 -0.152 0.000 1.119 9 F CB -0.135 38.702 39.000 -0.272 0.000 0.922 9 F HN 0.287 nan 8.300 nan 0.000 0.703 10 W N 1.608 122.973 121.300 0.109 0.000 2.584 10 W HA 0.152 4.812 4.660 -0.000 0.000 0.264 10 W C 2.190 178.665 176.519 -0.072 0.000 1.264 10 W CA 0.668 58.006 57.345 -0.011 0.000 1.306 10 W CB -0.278 29.240 29.460 0.098 0.000 1.110 10 W HN -0.132 nan 8.180 nan 0.000 0.606 11 R N 0.181 120.758 120.500 0.128 0.000 2.090 11 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 11 R C 2.395 178.671 176.300 -0.039 0.000 1.110 11 R CA 1.415 57.553 56.100 0.064 0.000 0.973 11 R CB -0.798 29.533 30.300 0.051 0.000 0.869 11 R HN 0.127 nan 8.270 nan 0.000 0.440 12 A N 1.354 124.092 122.820 -0.137 0.000 1.898 12 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 12 A C 2.146 179.510 177.584 -0.366 0.000 1.181 12 A CA 1.151 53.046 52.037 -0.237 0.000 0.620 12 A CB -0.486 18.385 19.000 -0.215 0.000 0.819 12 A HN 0.166 nan 8.150 nan 0.000 0.442 13 I N -0.480 119.850 120.570 -0.400 0.000 2.208 13 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 13 I C 2.455 178.448 176.117 -0.205 0.000 1.097 13 I CA 1.175 62.248 61.300 -0.378 0.000 1.363 13 I CB -0.561 37.223 38.000 -0.360 0.000 1.051 13 I HN 0.378 nan 8.210 nan 0.000 0.413 14 C N 0.716 119.959 119.300 -0.095 0.000 2.440 14 C HA -0.080 4.380 4.460 -0.000 0.000 0.278 14 C C 3.222 178.252 174.990 0.067 0.000 1.295 14 C CA 0.788 59.799 59.018 -0.012 0.000 1.738 14 C CB -1.183 26.638 27.740 0.135 0.000 1.987 14 C HN 0.599 nan 8.230 nan 0.000 0.492 15 A N 0.782 123.613 122.820 0.019 0.000 1.883 15 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 15 A C 2.084 179.645 177.584 -0.038 0.000 1.186 15 A CA 1.687 53.746 52.037 0.036 0.000 0.624 15 A CB -0.485 18.476 19.000 -0.065 0.000 0.822 15 A HN 0.587 nan 8.150 nan 0.000 0.444 16 E N -1.098 118.973 120.200 -0.215 0.000 2.153 16 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 16 E C 1.706 178.218 176.600 -0.147 0.000 0.988 16 E CA 1.029 57.274 56.400 -0.258 0.000 0.811 16 E CB -0.408 28.963 29.700 -0.548 0.000 0.746 16 E HN 0.756 nan 8.360 nan 0.000 0.466 17 F N 0.366 120.148 119.950 -0.281 0.000 2.074 17 F HA -0.136 4.391 4.527 -0.000 0.000 0.293 17 F C 2.101 177.691 175.800 -0.350 0.000 1.116 17 F CA 1.270 59.067 58.000 -0.339 0.000 1.212 17 F CB -0.424 38.275 39.000 -0.502 0.000 0.998 17 F HN -0.123 nan 8.300 nan 0.000 0.471 18 F N 0.625 120.449 119.950 -0.209 0.000 2.134 18 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 18 F C 2.629 178.079 175.800 -0.584 0.000 1.097 18 F CA 1.000 58.694 58.000 -0.511 0.000 1.264 18 F CB -1.036 37.824 39.000 -0.234 0.000 1.001 18 F HN 0.107 nan 8.300 nan 0.000 0.479 19 A N -0.561 122.263 122.820 0.006 0.000 1.933 19 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 19 A C 2.295 179.944 177.584 0.108 0.000 1.175 19 A CA 2.101 54.232 52.037 0.157 0.000 0.628 19 A CB -0.965 18.119 19.000 0.140 0.000 0.814 19 A HN 0.325 nan 8.150 nan 0.000 0.444 20 S N -0.643 115.022 115.700 -0.058 0.000 2.387 20 S HA -0.058 4.412 4.470 -0.000 0.000 0.226 20 S C 1.856 176.460 174.600 0.008 0.000 1.026 20 S CA 1.103 59.294 58.200 -0.016 0.000 0.972 20 S CB -0.393 62.749 63.200 -0.096 0.000 0.814 20 S HN 0.571 nan 8.310 nan 0.000 0.477 21 L N 0.352 121.424 121.223 -0.253 0.000 2.056 21 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 21 L C 1.911 178.825 176.870 0.074 0.000 1.078 21 L CA 1.519 56.215 54.840 -0.240 0.000 0.749 21 L CB -0.290 41.421 42.059 -0.579 0.000 0.901 21 L HN 0.302 nan 8.230 nan 0.000 0.433 22 F N -1.557 118.518 119.950 0.208 0.000 2.113 22 F HA -0.291 4.236 4.527 -0.000 0.000 0.297 22 F C 2.475 178.586 175.800 0.518 0.000 1.103 22 F CA 1.236 59.481 58.000 0.409 0.000 1.248 22 F CB -0.572 38.642 39.000 0.358 0.000 0.999 22 F HN 0.105 nan 8.300 nan 0.000 0.475 23 Y N 0.896 121.452 120.300 0.428 0.000 2.114 23 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 23 Y C 2.253 178.301 175.900 0.247 0.000 1.165 23 Y CA 1.738 60.017 58.100 0.300 0.000 1.148 23 Y CB -0.652 37.948 38.460 0.233 0.000 0.972 23 Y HN -0.170 nan 8.280 nan 0.000 0.504 24 V N -0.238 119.899 119.914 0.373 0.000 2.379 24 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 24 V C 2.094 178.248 176.094 0.101 0.000 1.044 24 V CA 1.752 64.180 62.300 0.213 0.000 1.036 24 V CB -0.979 30.993 31.823 0.248 0.000 0.664 24 V HN 0.517 nan 8.190 nan 0.000 0.453 25 F N 0.782 120.743 119.950 0.018 0.000 2.069 25 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 25 F C 2.024 177.661 175.800 -0.271 0.000 1.113 25 F CA 1.991 59.912 58.000 -0.131 0.000 1.214 25 F CB -0.398 38.498 39.000 -0.174 0.000 0.978 25 F HN 0.144 nan 8.300 nan 0.000 0.474 26 F N 0.297 120.272 119.950 0.043 0.000 2.206 26 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 26 F C 2.654 178.181 175.800 -0.455 0.000 1.090 26 F CA 1.147 59.037 58.000 -0.184 0.000 1.323 26 F CB -1.349 37.614 39.000 -0.061 0.000 1.028 26 F HN 0.052 nan 8.300 nan 0.000 0.492 27 G N 0.315 108.828 108.800 -0.479 0.000 2.453 27 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 27 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 27 G C 1.580 175.995 174.900 -0.808 0.000 1.201 27 G CA 0.799 45.126 45.100 -1.288 0.000 0.784 27 G HN 0.124 nan 8.290 nan 0.000 0.545 28 L N 1.604 122.618 121.223 -0.348 0.000 2.017 28 L HA 0.112 4.452 4.340 -0.000 0.000 0.208 28 L C 3.154 179.896 176.870 -0.215 0.000 1.073 28 L CA 1.775 56.526 54.840 -0.147 0.000 0.745 28 L CB -1.221 40.794 42.059 -0.073 0.000 0.894 28 L HN 0.261 nan 8.230 nan 0.000 0.432 29 G N -1.002 107.587 108.800 -0.351 0.000 2.469 29 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 29 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 29 G C 1.609 176.365 174.900 -0.241 0.000 1.150 29 G CA 0.975 45.850 45.100 -0.374 0.000 0.763 29 G HN 0.525 nan 8.290 nan 0.000 0.561 30 A N 0.204 122.878 122.820 -0.243 0.000 2.119 30 A HA 0.218 4.538 4.320 -0.000 0.000 0.217 30 A C 2.489 180.012 177.584 -0.102 0.000 1.153 30 A CA 1.814 53.750 52.037 -0.168 0.000 0.692 30 A CB -0.129 18.747 19.000 -0.207 0.000 0.799 30 A HN 0.290 nan 8.150 nan 0.000 0.458 31 S N -0.474 115.177 115.700 -0.081 0.000 2.528 31 S HA 0.196 4.666 4.470 -0.000 0.000 0.219 31 S C 0.321 174.988 174.600 0.110 0.000 0.985 31 S CA -0.306 57.918 58.200 0.040 0.000 0.914 31 S CB -0.310 62.953 63.200 0.104 0.000 0.776 31 S HN 0.359 nan 8.310 nan 0.000 0.526 32 L N 3.133 124.377 121.223 0.034 0.000 2.514 32 L HA 0.198 4.538 4.340 -0.000 0.000 0.280 32 L C 0.867 177.789 176.870 0.086 0.000 1.223 32 L CA 0.894 55.759 54.840 0.042 0.000 0.864 32 L CB -0.327 41.719 42.059 -0.022 0.000 1.118 32 L HN 0.482 nan 8.230 nan 0.000 0.494 33 R N 1.057 121.615 120.500 0.095 0.000 4.143 33 R HA -0.118 4.222 4.340 -0.000 0.000 0.101 33 R C -1.076 175.335 176.300 0.185 0.000 0.245 33 R CA -0.378 55.786 56.100 0.108 0.000 0.576 33 R CB -1.182 29.176 30.300 0.097 0.000 1.018 33 R HN 0.440 nan 8.270 nan 0.000 0.548 34 W N 0.886 122.083 121.300 -0.172 0.000 3.440 34 W HA 0.669 5.329 4.660 -0.000 0.000 0.407 34 W C -0.863 175.259 176.519 -0.662 0.000 1.078 34 W CA 1.488 58.645 57.345 -0.315 0.000 1.240 34 W CB 0.512 29.872 29.460 -0.166 0.000 1.485 34 W HN 1.481 nan 8.180 nan 0.000 0.633 38 P HA -0.105 nan 4.420 nan 0.000 0.212 38 P C 2.538 179.863 177.300 0.042 0.000 1.178 38 P CA 1.988 65.135 63.100 0.079 0.000 0.915 38 P CB 0.025 31.760 31.700 0.058 0.000 0.788 39 L N -1.802 119.446 121.223 0.041 0.000 2.011 39 L HA -0.337 4.003 4.340 -0.000 0.000 0.225 39 L C 2.511 179.408 176.870 0.044 0.000 1.084 39 L CA 2.620 57.482 54.840 0.037 0.000 0.791 39 L CB -2.114 39.969 42.059 0.040 0.000 0.898 39 L HN 0.008 nan 8.230 nan 0.000 0.440 40 H N 0.264 119.304 119.070 -0.049 0.000 2.267 40 H HA -0.144 4.412 4.556 -0.000 0.000 0.297 40 H C 2.085 177.369 175.328 -0.074 0.000 1.080 40 H CA 2.596 58.604 56.048 -0.068 0.000 1.278 40 H CB -0.495 29.198 29.762 -0.115 0.000 1.365 40 H HN 0.174 nan 8.280 nan 0.000 0.489 41 V N 0.938 120.756 119.914 -0.159 0.000 2.255 41 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 41 V C 2.900 178.904 176.094 -0.150 0.000 1.051 41 V CA 2.007 64.154 62.300 -0.254 0.000 1.018 41 V CB -0.952 30.685 31.823 -0.309 0.000 0.641 41 V HN 0.448 nan 8.190 nan 0.000 0.445 42 L N -0.509 120.669 121.223 -0.075 0.000 1.990 42 L HA -0.315 4.025 4.340 -0.000 0.000 0.213 42 L C 2.764 179.607 176.870 -0.044 0.000 1.072 42 L CA 2.226 57.045 54.840 -0.035 0.000 0.755 42 L CB -0.412 41.641 42.059 -0.010 0.000 0.889 42 L HN 0.468 nan 8.230 nan 0.000 0.432 43 Q N -0.871 118.893 119.800 -0.061 0.000 2.084 43 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 43 Q C 2.116 178.061 176.000 -0.092 0.000 0.978 43 Q CA 1.952 57.718 55.803 -0.062 0.000 0.844 43 Q CB 0.106 28.813 28.738 -0.051 0.000 0.898 43 Q HN 0.438 nan 8.270 nan 0.000 0.426 44 V N 0.580 120.405 119.914 -0.149 0.000 2.548 44 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 44 V C 2.270 178.357 176.094 -0.011 0.000 1.055 44 V CA 1.484 63.722 62.300 -0.103 0.000 1.065 44 V CB -0.788 30.928 31.823 -0.180 0.000 0.681 44 V HN 0.405 nan 8.190 nan 0.000 0.462 45 A N -0.046 122.751 122.820 -0.038 0.000 1.877 45 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 45 A C 2.215 179.775 177.584 -0.040 0.000 1.186 45 A CA 1.719 53.731 52.037 -0.042 0.000 0.620 45 A CB -0.515 18.498 19.000 0.022 0.000 0.822 45 A HN 0.479 nan 8.150 nan 0.000 0.443 46 L N -0.849 120.370 121.223 -0.006 0.000 2.056 46 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 46 L C 3.128 179.983 176.870 -0.026 0.000 1.078 46 L CA 0.962 55.818 54.840 0.027 0.000 0.749 46 L CB -0.561 41.519 42.059 0.035 0.000 0.901 46 L HN 0.458 nan 8.230 nan 0.000 0.433 47 A N 0.048 122.819 122.820 -0.081 0.000 1.865 47 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 47 A C 2.072 179.520 177.584 -0.228 0.000 1.191 47 A CA 1.680 53.619 52.037 -0.163 0.000 0.623 47 A CB -0.956 17.906 19.000 -0.229 0.000 0.826 47 A HN 0.289 nan 8.150 nan 0.000 0.444 48 F N 0.245 120.027 119.950 -0.279 0.000 2.102 48 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 48 F C 2.704 178.379 175.800 -0.208 0.000 1.105 48 F CA 1.297 59.081 58.000 -0.361 0.000 1.239 48 F CB -0.712 37.907 39.000 -0.636 0.000 0.991 48 F HN 0.308 nan 8.300 nan 0.000 0.474 49 G N 0.104 108.910 108.800 0.010 0.000 2.446 49 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 49 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 49 G C 1.653 176.552 174.900 -0.003 0.000 1.168 49 G CA 0.928 46.055 45.100 0.045 0.000 0.771 49 G HN 0.311 nan 8.290 nan 0.000 0.551 50 L N 0.519 121.716 121.223 -0.042 0.000 2.291 50 L HA 0.071 4.411 4.340 -0.000 0.000 0.214 50 L C 3.332 180.151 176.870 -0.084 0.000 1.120 50 L CA 0.612 55.399 54.840 -0.088 0.000 0.799 50 L CB -0.375 41.633 42.059 -0.086 0.000 0.925 50 L HN 0.326 nan 8.230 nan 0.000 0.446 51 A N 0.517 123.293 122.820 -0.073 0.000 1.858 51 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 51 A C 2.202 179.848 177.584 0.104 0.000 1.190 51 A CA 1.575 53.579 52.037 -0.054 0.000 0.617 51 A CB -0.647 18.297 19.000 -0.094 0.000 0.827 51 A HN 0.299 nan 8.150 nan 0.000 0.443 52 L N -0.135 121.216 121.223 0.215 0.000 2.017 52 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 52 L C 2.687 179.644 176.870 0.145 0.000 1.073 52 L CA 2.295 57.305 54.840 0.283 0.000 0.745 52 L CB -0.914 41.362 42.059 0.363 0.000 0.894 52 L HN 0.355 nan 8.230 nan 0.000 0.432 53 A N -1.598 121.253 122.820 0.051 0.000 1.908 53 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 53 A C 2.268 179.841 177.584 -0.019 0.000 1.181 53 A CA 2.432 54.457 52.037 -0.020 0.000 0.627 53 A CB -1.265 17.646 19.000 -0.149 0.000 0.818 53 A HN 0.533 nan 8.150 nan 0.000 0.445 54 T N 0.465 114.997 114.554 -0.035 0.000 2.674 54 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 54 T C 1.812 176.512 174.700 0.000 0.000 1.039 54 T CA 1.577 63.644 62.100 -0.055 0.000 1.150 54 T CB -0.414 68.380 68.868 -0.124 0.000 0.864 54 T HN 0.377 nan 8.240 nan 0.000 0.427 55 L N 0.800 122.059 121.223 0.061 0.000 2.131 55 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 55 L C 2.591 179.537 176.870 0.126 0.000 1.092 55 L CA 0.658 55.573 54.840 0.126 0.000 0.759 55 L CB -0.592 41.592 42.059 0.208 0.000 0.903 55 L HN 0.142 nan 8.230 nan 0.000 0.435 56 V N -0.782 119.202 119.914 0.118 0.000 2.515 56 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 56 V C 2.494 178.634 176.094 0.076 0.000 1.058 56 V CA 1.330 63.703 62.300 0.122 0.000 1.064 56 V CB -0.380 31.527 31.823 0.142 0.000 0.675 56 V HN 0.464 nan 8.190 nan 0.000 0.461 57 Q N -0.176 119.645 119.800 0.036 0.000 2.083 57 Q HA -0.019 4.321 4.340 -0.000 0.000 0.198 57 Q C 2.472 178.484 176.000 0.020 0.000 0.969 57 Q CA 1.651 57.446 55.803 -0.014 0.000 0.838 57 Q CB -0.498 28.213 28.738 -0.045 0.000 0.900 57 Q HN 0.625 nan 8.270 nan 0.000 0.436 58 A N 0.775 123.635 122.820 0.067 0.000 1.902 58 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 58 A C 1.896 179.624 177.584 0.239 0.000 1.181 58 A CA 2.056 54.166 52.037 0.121 0.000 0.623 58 A CB -0.090 18.966 19.000 0.093 0.000 0.818 58 A HN 0.288 nan 8.150 nan 0.000 0.443 59 V N -4.606 115.433 119.914 0.208 0.000 3.329 59 V HA 0.472 4.592 4.120 -0.000 0.000 0.317 59 V C 1.451 177.623 176.094 0.130 0.000 1.495 59 V CA 0.618 63.000 62.300 0.136 0.000 1.105 59 V CB -0.350 31.512 31.823 0.066 0.000 0.985 59 V HN 0.333 nan 8.190 nan 0.000 0.475 60 G N 1.811 110.739 108.800 0.214 0.000 2.448 60 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 60 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 60 G C 1.174 176.124 174.900 0.085 0.000 1.127 60 G CA 1.517 46.682 45.100 0.108 0.000 0.766 60 G HN 0.958 nan 8.290 nan 0.000 0.552 61 H N -1.303 117.726 119.070 -0.068 0.000 2.535 61 H HA 0.343 4.899 4.556 -0.000 0.000 0.273 61 H C 2.159 177.458 175.328 -0.050 0.000 0.983 61 H CA 0.181 56.186 56.048 -0.072 0.000 1.238 61 H CB 0.007 29.735 29.762 -0.055 0.000 1.412 61 H HN 0.383 nan 8.280 nan 0.000 0.562 62 I N 0.643 121.016 120.570 -0.329 0.000 2.810 62 I HA -0.049 4.121 4.170 -0.000 0.000 0.262 62 I C 1.579 177.607 176.117 -0.148 0.000 1.131 62 I CA 0.976 62.101 61.300 -0.291 0.000 1.453 62 I CB 0.258 38.044 38.000 -0.356 0.000 1.161 62 I HN 0.414 nan 8.210 nan 0.000 0.444 63 S N -1.009 114.621 115.700 -0.116 0.000 2.687 63 S HA 0.370 4.840 4.470 -0.000 0.000 0.247 63 S C 1.343 175.924 174.600 -0.033 0.000 1.050 63 S CA 0.363 58.499 58.200 -0.106 0.000 1.063 63 S CB 1.208 64.237 63.200 -0.286 0.000 1.039 63 S HN 0.500 nan 8.310 nan 0.000 0.580 64 G N 1.503 110.314 108.800 0.019 0.000 2.175 64 G HA2 0.096 4.056 3.960 -0.000 0.000 0.244 64 G HA3 0.096 4.056 3.960 -0.000 0.000 0.244 64 G C 0.563 175.677 174.900 0.356 0.000 0.982 64 G CA 0.150 45.337 45.100 0.145 0.000 0.641 64 G HN 1.901 nan 8.290 nan 0.000 0.527 65 A N -0.966 121.981 122.820 0.210 0.000 2.203 65 A HA -0.129 4.191 4.320 -0.000 0.000 0.279 65 A C 1.091 178.902 177.584 0.379 0.000 1.396 65 A CA 2.200 54.370 52.037 0.221 0.000 0.747 65 A CB -1.654 17.463 19.000 0.196 0.000 1.151 65 A HN 1.320 nan 8.150 nan 0.000 0.345 66 H N 0.107 119.261 119.070 0.139 0.000 2.317 66 H HA 0.116 4.672 4.556 -0.000 0.000 0.304 66 H C 1.822 177.195 175.328 0.074 0.000 1.067 66 H CA 1.134 57.296 56.048 0.189 0.000 1.352 66 H CB -0.202 29.743 29.762 0.305 0.000 1.398 66 H HN 1.000 nan 8.280 nan 0.000 0.510 67 V N 0.921 120.915 119.914 0.133 0.000 3.473 67 V HA -0.287 3.833 4.120 -0.000 0.000 0.186 67 V C 0.146 176.191 176.094 -0.082 0.000 0.493 67 V CA 1.355 63.636 62.300 -0.032 0.000 1.050 67 V CB -1.929 29.824 31.823 -0.116 0.000 1.180 67 V HN 0.669 nan 8.190 nan 0.000 1.120 68 N N -1.584 117.149 118.700 0.056 0.000 2.600 68 N HA 0.290 5.030 4.740 -0.000 0.000 0.272 68 N C -1.917 173.656 175.510 0.106 0.000 1.095 68 N CA -1.205 51.866 53.050 0.035 0.000 0.993 68 N CB 2.572 41.093 38.487 0.057 0.000 1.603 68 N HN -0.165 nan 8.380 nan 0.000 0.526 69 P HA -0.064 nan 4.420 nan 0.000 0.215 69 P C 0.996 178.372 177.300 0.126 0.000 1.157 69 P CA 1.793 64.948 63.100 0.093 0.000 0.868 69 P CB 0.322 32.016 31.700 -0.011 0.000 0.788 70 A N -0.814 122.033 122.820 0.045 0.000 1.933 70 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 70 A C 2.333 179.995 177.584 0.130 0.000 1.175 70 A CA 1.662 53.756 52.037 0.094 0.000 0.628 70 A CB -1.687 17.321 19.000 0.013 0.000 0.814 70 A HN 0.033 nan 8.150 nan 0.000 0.444 71 V N -0.616 119.347 119.914 0.081 0.000 2.358 71 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 71 V C 2.747 178.859 176.094 0.029 0.000 1.047 71 V CA 2.444 64.727 62.300 -0.029 0.000 1.035 71 V CB -1.046 30.756 31.823 -0.035 0.000 0.658 71 V HN 0.589 nan 8.190 nan 0.000 0.452 72 T N 0.163 114.866 114.554 0.247 0.000 2.746 72 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 72 T C 1.676 176.558 174.700 0.303 0.000 1.039 72 T CA 1.890 64.259 62.100 0.448 0.000 1.142 72 T CB -0.387 68.778 68.868 0.495 0.000 0.866 72 T HN 0.484 nan 8.240 nan 0.000 0.444 73 F N 2.388 122.404 119.950 0.109 0.000 2.161 73 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 73 F C 2.320 178.136 175.800 0.027 0.000 1.089 73 F CA 0.804 58.842 58.000 0.063 0.000 1.282 73 F CB -0.720 38.300 39.000 0.033 0.000 1.010 73 F HN 0.140 nan 8.300 nan 0.000 0.485 74 A N -0.009 122.704 122.820 -0.178 0.000 1.902 74 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 74 A C 2.030 179.517 177.584 -0.161 0.000 1.181 74 A CA 1.718 53.540 52.037 -0.359 0.000 0.623 74 A CB -1.518 17.253 19.000 -0.381 0.000 0.818 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 F N -0.860 119.097 119.950 0.012 0.000 2.407 75 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 75 F C 1.885 177.640 175.800 -0.074 0.000 1.097 75 F CA 0.758 58.736 58.000 -0.036 0.000 1.422 75 F CB -0.365 38.586 39.000 -0.081 0.000 1.067 75 F HN 0.253 nan 8.300 nan 0.000 0.539 76 L N 0.393 121.647 121.223 0.053 0.000 2.007 76 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 76 L C 2.480 179.299 176.870 -0.084 0.000 1.073 76 L CA 1.761 56.595 54.840 -0.010 0.000 0.744 76 L CB -1.070 40.994 42.059 0.008 0.000 0.898 76 L HN 0.060 nan 8.230 nan 0.000 0.435 77 V N -2.099 117.658 119.914 -0.262 0.000 2.867 77 V HA 0.027 4.147 4.120 -0.000 0.000 0.260 77 V C 1.990 177.996 176.094 -0.147 0.000 1.099 77 V CA 1.429 63.583 62.300 -0.243 0.000 1.122 77 V CB -1.792 29.757 31.823 -0.456 0.000 0.708 77 V HN 0.472 nan 8.190 nan 0.000 0.490 78 G N -0.827 107.926 108.800 -0.079 0.000 2.985 78 G HA2 0.145 4.105 3.960 -0.000 0.000 0.209 78 G HA3 0.145 4.105 3.960 -0.000 0.000 0.209 78 G C 0.713 175.624 174.900 0.019 0.000 1.165 78 G CA 0.473 45.578 45.100 0.008 0.000 0.776 78 G HN 0.751 nan 8.290 nan 0.000 0.541 79 S N -0.641 115.065 115.700 0.011 0.000 3.628 79 S HA -0.199 4.271 4.470 -0.000 0.000 0.373 79 S C 1.081 175.687 174.600 0.009 0.000 0.968 79 S CA 1.035 59.244 58.200 0.015 0.000 1.215 79 S CB -1.414 61.802 63.200 0.027 0.000 0.912 79 S HN 0.742 nan 8.310 nan 0.000 0.495 80 Q N -0.847 118.965 119.800 0.019 0.000 2.189 80 Q HA 0.342 4.682 4.340 -0.000 0.000 0.223 80 Q C 0.567 176.524 176.000 -0.072 0.000 0.828 80 Q CA 0.389 56.177 55.803 -0.026 0.000 0.967 80 Q CB 0.556 29.281 28.738 -0.020 0.000 1.139 80 Q HN 0.899 nan 8.270 nan 0.000 0.497 81 M N -1.684 117.888 119.600 -0.047 0.000 2.622 81 M HA 0.561 5.041 4.480 -0.000 0.000 0.276 81 M C -0.609 175.654 176.300 -0.062 0.000 1.265 81 M CA -0.987 54.257 55.300 -0.094 0.000 0.850 81 M CB 1.889 34.394 32.600 -0.158 0.000 1.720 81 M HN -0.100 nan 8.290 nan 0.000 0.465 82 S N 0.697 116.354 115.700 -0.072 0.000 2.632 82 S HA 0.345 4.815 4.470 -0.000 0.000 0.267 82 S C 0.594 175.176 174.600 -0.031 0.000 1.276 82 S CA -0.754 57.420 58.200 -0.043 0.000 0.998 82 S CB 1.373 64.546 63.200 -0.044 0.000 0.953 82 S HN 0.818 nan 8.310 nan 0.000 0.547 83 L N 1.130 122.349 121.223 -0.007 0.000 2.201 83 L HA 0.096 4.436 4.340 -0.000 0.000 0.212 83 L C 2.011 178.891 176.870 0.017 0.000 1.105 83 L CA 1.337 56.187 54.840 0.015 0.000 0.775 83 L CB -0.951 41.123 42.059 0.025 0.000 0.913 83 L HN 0.864 nan 8.230 nan 0.000 0.440 84 L N -0.812 120.415 121.223 0.006 0.000 2.072 84 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 84 L C 2.658 179.568 176.870 0.066 0.000 1.079 84 L CA 1.571 56.425 54.840 0.025 0.000 0.752 84 L CB -0.583 41.466 42.059 -0.017 0.000 0.906 84 L HN 0.218 nan 8.230 nan 0.000 0.436 85 R N -0.652 119.870 120.500 0.038 0.000 2.066 85 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 85 R C 2.220 178.403 176.300 -0.194 0.000 1.131 85 R CA 1.238 57.313 56.100 -0.041 0.000 0.955 85 R CB -0.402 29.784 30.300 -0.191 0.000 0.851 85 R HN 0.515 nan 8.270 nan 0.000 0.432 86 A N 1.341 124.072 122.820 -0.148 0.000 1.873 86 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 86 A C 2.139 179.766 177.584 0.072 0.000 1.193 86 A CA 1.728 53.736 52.037 -0.049 0.000 0.629 86 A CB -0.661 18.360 19.000 0.035 0.000 0.826 86 A HN 0.348 nan 8.150 nan 0.000 0.447 87 I N -0.581 120.033 120.570 0.073 0.000 2.163 87 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 87 I C 2.571 178.752 176.117 0.107 0.000 1.085 87 I CA 1.385 62.741 61.300 0.094 0.000 1.347 87 I CB -0.655 37.390 38.000 0.075 0.000 1.044 87 I HN 0.398 nan 8.210 nan 0.000 0.408 88 C N -0.219 119.142 119.300 0.102 0.000 2.429 88 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 88 C C 2.757 177.830 174.990 0.138 0.000 1.262 88 C CA 0.326 59.398 59.018 0.091 0.000 1.733 88 C CB -1.032 26.726 27.740 0.030 0.000 2.010 88 C HN 0.420 nan 8.230 nan 0.000 0.483 89 Y N 1.192 121.446 120.300 -0.076 0.000 2.081 89 Y HA -0.235 4.315 4.550 -0.000 0.000 0.280 89 Y C 2.627 178.535 175.900 0.012 0.000 1.163 89 Y CA 1.620 59.678 58.100 -0.069 0.000 1.135 89 Y CB -0.912 37.505 38.460 -0.072 0.000 0.970 89 Y HN 0.296 nan 8.280 nan 0.000 0.498 90 M N -1.470 118.269 119.600 0.233 0.000 2.213 90 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 90 M C 2.037 178.418 176.300 0.135 0.000 1.062 90 M CA 1.187 56.592 55.300 0.174 0.000 1.105 90 M CB -0.522 32.184 32.600 0.177 0.000 1.385 90 M HN 0.059 nan 8.290 nan 0.000 0.417 91 V N 0.192 120.178 119.914 0.121 0.000 2.307 91 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 91 V C 2.612 178.777 176.094 0.118 0.000 1.045 91 V CA 1.965 64.329 62.300 0.106 0.000 1.024 91 V CB -1.057 30.820 31.823 0.090 0.000 0.651 91 V HN 0.507 nan 8.190 nan 0.000 0.449 92 A N -0.741 122.138 122.820 0.099 0.000 1.933 92 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 92 A C 2.147 179.815 177.584 0.141 0.000 1.175 92 A CA 1.857 53.974 52.037 0.133 0.000 0.628 92 A CB -0.430 18.585 19.000 0.027 0.000 0.814 92 A HN 0.641 nan 8.150 nan 0.000 0.444 93 Q N -0.490 119.355 119.800 0.075 0.000 2.119 93 Q HA -0.005 4.335 4.340 -0.000 0.000 0.201 93 Q C 1.991 178.047 176.000 0.094 0.000 0.972 93 Q CA 1.255 57.087 55.803 0.047 0.000 0.847 93 Q CB -0.259 28.512 28.738 0.055 0.000 0.903 93 Q HN 0.672 nan 8.270 nan 0.000 0.433 94 L N -0.374 120.934 121.223 0.141 0.000 2.072 94 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 94 L C 1.960 178.982 176.870 0.253 0.000 1.079 94 L CA 0.480 55.445 54.840 0.208 0.000 0.752 94 L CB -0.223 41.924 42.059 0.146 0.000 0.906 94 L HN 0.223 nan 8.230 nan 0.000 0.436 95 L N -0.077 121.287 121.223 0.235 0.000 2.056 95 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 95 L C 2.608 179.612 176.870 0.224 0.000 1.078 95 L CA 1.911 56.923 54.840 0.287 0.000 0.749 95 L CB -1.481 40.776 42.059 0.331 0.000 0.901 95 L HN 0.167 nan 8.230 nan 0.000 0.433 96 G N -1.038 107.767 108.800 0.009 0.000 2.446 96 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 96 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 96 G C 1.709 176.464 174.900 -0.242 0.000 1.168 96 G CA 0.970 45.693 45.100 -0.628 0.000 0.771 96 G HN 0.498 nan 8.290 nan 0.000 0.551 97 A N 0.212 123.021 122.820 -0.018 0.000 1.851 97 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 97 A C 2.627 180.276 177.584 0.107 0.000 1.195 97 A CA 2.126 54.222 52.037 0.097 0.000 0.622 97 A CB -0.943 18.173 19.000 0.193 0.000 0.831 97 A HN 0.311 nan 8.150 nan 0.000 0.444 98 V N -0.030 119.972 119.914 0.148 0.000 2.324 98 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 98 V C 3.050 179.195 176.094 0.085 0.000 1.060 98 V CA 2.196 64.568 62.300 0.120 0.000 1.042 98 V CB -1.337 30.589 31.823 0.171 0.000 0.650 98 V HN 0.656 nan 8.190 nan 0.000 0.450 99 A N 0.349 123.212 122.820 0.072 0.000 1.902 99 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 99 A C 2.438 180.055 177.584 0.055 0.000 1.181 99 A CA 1.958 54.031 52.037 0.061 0.000 0.623 99 A CB -1.229 17.797 19.000 0.044 0.000 0.818 99 A HN 0.537 nan 8.150 nan 0.000 0.443 100 G N -0.561 108.261 108.800 0.036 0.000 2.418 100 G HA2 0.009 3.969 3.960 -0.000 0.000 0.217 100 G HA3 0.009 3.969 3.960 -0.000 0.000 0.217 100 G C 1.728 176.759 174.900 0.218 0.000 1.158 100 G CA 1.424 46.609 45.100 0.141 0.000 0.771 100 G HN 0.805 nan 8.290 nan 0.000 0.545 101 A N 1.027 123.928 122.820 0.135 0.000 1.930 101 A HA 0.329 4.649 4.320 -0.000 0.000 0.217 101 A C 2.785 180.446 177.584 0.129 0.000 1.175 101 A CA 2.091 54.191 52.037 0.105 0.000 0.627 101 A CB -0.667 18.367 19.000 0.057 0.000 0.815 101 A HN 0.710 nan 8.150 nan 0.000 0.443 102 A N -0.398 122.489 122.820 0.112 0.000 1.858 102 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 102 A C 2.187 179.881 177.584 0.184 0.000 1.190 102 A CA 1.823 53.925 52.037 0.108 0.000 0.617 102 A CB -1.069 17.974 19.000 0.071 0.000 0.827 102 A HN 0.434 nan 8.150 nan 0.000 0.443 103 V N 0.452 120.478 119.914 0.186 0.000 2.469 103 V HA -0.225 3.895 4.120 -0.000 0.000 0.251 103 V C 2.455 178.752 176.094 0.338 0.000 1.064 103 V CA 1.709 64.135 62.300 0.211 0.000 1.066 103 V CB -0.780 31.110 31.823 0.111 0.000 0.667 103 V HN 0.618 nan 8.190 nan 0.000 0.461 104 L N -0.673 120.772 121.223 0.369 0.000 2.056 104 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 104 L C 2.448 179.368 176.870 0.084 0.000 1.078 104 L CA 2.361 57.284 54.840 0.138 0.000 0.749 104 L CB -0.616 41.379 42.059 -0.107 0.000 0.901 104 L HN 0.480 nan 8.230 nan 0.000 0.433 105 Y N 1.154 121.467 120.300 0.021 0.000 2.181 105 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 105 Y C 2.981 178.892 175.900 0.018 0.000 1.146 105 Y CA 2.004 60.106 58.100 0.003 0.000 1.164 105 Y CB -0.281 38.182 38.460 0.005 0.000 0.982 105 Y HN 0.417 nan 8.280 nan 0.000 0.515 106 S N -1.441 114.400 115.700 0.235 0.000 2.447 106 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 106 S C 1.481 176.105 174.600 0.040 0.000 1.006 106 S CA 1.305 59.594 58.200 0.148 0.000 0.957 106 S CB -0.696 62.605 63.200 0.168 0.000 0.773 106 S HN 0.183 nan 8.310 nan 0.000 0.507 107 V N 0.794 120.732 119.914 0.040 0.000 3.578 107 V HA 0.273 4.393 4.120 -0.000 0.000 0.290 107 V C 0.915 176.982 176.094 -0.045 0.000 1.376 107 V CA 0.502 62.814 62.300 0.020 0.000 1.083 107 V CB 0.142 32.020 31.823 0.091 0.000 0.911 107 V HN 0.582 nan 8.190 nan 0.000 0.433 108 T N 2.083 116.571 114.554 -0.110 0.000 2.829 108 T HA 0.454 4.804 4.350 -0.000 0.000 0.282 108 T C -2.803 171.790 174.700 -0.178 0.000 0.990 108 T CA -1.912 60.101 62.100 -0.146 0.000 1.028 108 T CB 1.661 70.428 68.868 -0.169 0.000 0.951 108 T HN 0.046 nan 8.240 nan 0.000 0.460 109 P HA 0.307 nan 4.420 nan 0.000 0.271 109 P C -2.444 174.774 177.300 -0.136 0.000 1.216 109 P CA -1.123 61.907 63.100 -0.117 0.000 0.771 109 P CB 0.081 31.735 31.700 -0.076 0.000 0.864 110 P HA -0.010 nan 4.420 nan 0.000 0.280 110 P C 0.587 177.840 177.300 -0.079 0.000 1.278 110 P CA 0.679 63.706 63.100 -0.123 0.000 0.787 110 P CB 0.077 31.720 31.700 -0.095 0.000 1.163 111 A N -2.127 120.658 122.820 -0.060 0.000 3.275 111 A HA -0.257 4.063 4.320 -0.000 0.000 0.241 111 A C 1.550 179.107 177.584 -0.046 0.000 0.607 111 A CA 2.182 54.191 52.037 -0.048 0.000 1.181 111 A CB -2.862 16.112 19.000 -0.044 0.000 1.304 111 A HN 0.321 nan 8.150 nan 0.000 0.682 112 V N 0.063 119.945 119.914 -0.054 0.000 3.307 112 V HA -0.012 4.108 4.120 -0.000 0.000 0.253 112 V C 2.221 178.287 176.094 -0.047 0.000 1.149 112 V CA 1.567 63.840 62.300 -0.044 0.000 1.112 112 V CB -0.500 31.293 31.823 -0.050 0.000 0.777 112 V HN 0.596 nan 8.190 nan 0.000 0.464 113 R N 0.629 121.089 120.500 -0.068 0.000 2.091 113 R HA 0.026 4.366 4.340 -0.000 0.000 0.238 113 R C 1.817 178.109 176.300 -0.013 0.000 1.136 113 R CA 1.082 57.145 56.100 -0.061 0.000 0.959 113 R CB -0.570 29.671 30.300 -0.098 0.000 0.856 113 R HN 0.588 nan 8.270 nan 0.000 0.437 114 G N 1.317 110.111 108.800 -0.010 0.000 2.611 114 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.301 114 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.301 114 G C 0.078 174.989 174.900 0.017 0.000 1.233 114 G CA 0.720 45.822 45.100 0.003 0.000 0.993 114 G HN 0.587 nan 8.290 nan 0.000 0.553 115 N N 0.782 119.494 118.700 0.020 0.000 2.273 115 N HA 0.449 5.189 4.740 -0.000 0.000 0.231 115 N C 0.931 176.446 175.510 0.009 0.000 1.134 115 N CA 0.558 53.615 53.050 0.012 0.000 0.856 115 N CB 0.214 38.704 38.487 0.004 0.000 1.068 115 N HN 1.237 nan 8.380 nan 0.000 0.510 116 L N -0.800 120.437 121.223 0.024 0.000 3.634 116 L HA -0.315 4.025 4.340 -0.000 0.000 0.423 116 L C 0.435 177.313 176.870 0.013 0.000 1.253 116 L CA 0.271 55.123 54.840 0.020 0.000 0.885 116 L CB -2.192 39.885 42.059 0.031 0.000 1.789 116 L HN 0.492 nan 8.230 nan 0.000 0.904 117 A N -1.164 121.674 122.820 0.029 0.000 2.791 117 A HA -0.207 4.113 4.320 -0.000 0.000 0.292 117 A C 0.286 177.879 177.584 0.014 0.000 1.487 117 A CA 0.992 53.059 52.037 0.050 0.000 0.760 117 A CB -1.362 17.684 19.000 0.077 0.000 1.031 117 A HN 0.673 nan 8.150 nan 0.000 0.503 118 L N 0.849 122.062 121.223 -0.016 0.000 2.499 118 L HA 0.228 4.568 4.340 -0.000 0.000 0.273 118 L C 0.520 177.326 176.870 -0.107 0.000 1.195 118 L CA 0.147 54.943 54.840 -0.072 0.000 0.882 118 L CB 0.215 42.230 42.059 -0.072 0.000 1.133 118 L HN 0.469 nan 8.230 nan 0.000 0.483 119 N N 3.219 121.761 118.700 -0.263 0.000 2.447 119 N HA 0.096 4.836 4.740 -0.000 0.000 0.263 119 N C -0.596 174.779 175.510 -0.226 0.000 1.226 119 N CA 0.313 53.081 53.050 -0.469 0.000 0.906 119 N CB 0.490 38.194 38.487 -1.304 0.000 1.060 119 N HN 0.660 nan 8.380 nan 0.000 0.468 120 T N 2.609 117.181 114.554 0.031 0.000 2.909 120 T HA 0.362 4.712 4.350 -0.000 0.000 0.299 120 T C -0.092 174.772 174.700 0.274 0.000 1.073 120 T CA -0.719 61.499 62.100 0.196 0.000 0.999 120 T CB 1.539 70.487 68.868 0.133 0.000 1.098 120 T HN 0.058 nan 8.240 nan 0.000 0.477 121 L N 2.229 123.618 121.223 0.276 0.000 2.418 121 L HA 0.391 4.731 4.340 -0.000 0.000 0.265 121 L C 0.530 177.525 176.870 0.207 0.000 1.143 121 L CA -0.290 54.692 54.840 0.238 0.000 0.809 121 L CB 0.079 42.251 42.059 0.190 0.000 1.124 121 L HN 0.764 nan 8.230 nan 0.000 0.456 122 H N 3.334 122.459 119.070 0.092 0.000 2.646 122 H HA 0.192 4.748 4.556 -0.000 0.000 0.325 122 H C -1.677 173.679 175.328 0.047 0.000 1.075 122 H CA -1.168 54.908 56.048 0.047 0.000 1.421 122 H CB 1.126 30.875 29.762 -0.021 0.000 1.461 122 H HN 0.299 nan 8.280 nan 0.000 0.525 123 P HA -0.168 nan 4.420 nan 0.000 0.218 123 P C 0.989 178.194 177.300 -0.158 0.000 1.152 123 P CA 2.166 65.127 63.100 -0.231 0.000 0.857 123 P CB 0.148 31.680 31.700 -0.281 0.000 0.787 124 G N -1.754 106.919 108.800 -0.211 0.000 3.088 124 G HA2 0.159 4.119 3.960 -0.000 0.000 0.212 124 G HA3 0.159 4.119 3.960 -0.000 0.000 0.212 124 G C -0.044 174.913 174.900 0.095 0.000 1.173 124 G CA 0.013 45.111 45.100 -0.004 0.000 0.779 124 G HN 0.164 nan 8.290 nan 0.000 0.540 125 V N 1.708 121.695 119.914 0.122 0.000 2.357 125 V HA 0.406 4.526 4.120 -0.000 0.000 0.284 125 V C 0.605 176.766 176.094 0.112 0.000 1.018 125 V CA -1.030 61.361 62.300 0.151 0.000 0.841 125 V CB 1.156 33.112 31.823 0.223 0.000 0.991 125 V HN 0.349 nan 8.190 nan 0.000 0.437 126 S N 4.139 119.896 115.700 0.093 0.000 2.584 126 S HA 0.165 4.635 4.470 -0.000 0.000 0.270 126 S C 1.435 176.085 174.600 0.084 0.000 1.346 126 S CA 0.092 58.337 58.200 0.075 0.000 1.018 126 S CB 1.554 64.791 63.200 0.062 0.000 0.899 126 S HN 1.214 nan 8.310 nan 0.000 0.542 127 V N 0.660 120.623 119.914 0.081 0.000 2.759 127 V HA 0.145 4.265 4.120 -0.000 0.000 0.256 127 V C 2.068 178.222 176.094 0.099 0.000 1.080 127 V CA 1.867 64.223 62.300 0.094 0.000 1.101 127 V CB -1.788 30.103 31.823 0.113 0.000 0.698 127 V HN 0.968 nan 8.190 nan 0.000 0.477 128 G N -0.348 108.504 108.800 0.088 0.000 2.404 128 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 128 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 128 G C 1.512 176.454 174.900 0.070 0.000 1.174 128 G CA 0.867 46.019 45.100 0.087 0.000 0.780 128 G HN 0.581 nan 8.290 nan 0.000 0.537 129 Q N 0.197 120.037 119.800 0.067 0.000 2.119 129 Q HA 0.062 4.402 4.340 -0.000 0.000 0.201 129 Q C 2.944 178.976 176.000 0.054 0.000 0.972 129 Q CA 1.070 56.908 55.803 0.058 0.000 0.847 129 Q CB -0.209 28.581 28.738 0.086 0.000 0.903 129 Q HN 0.473 nan 8.270 nan 0.000 0.433 130 A N 0.424 123.286 122.820 0.070 0.000 1.969 130 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 130 A C 2.166 179.743 177.584 -0.012 0.000 1.169 130 A CA 1.625 53.690 52.037 0.047 0.000 0.635 130 A CB -0.589 18.436 19.000 0.041 0.000 0.810 130 A HN 0.267 nan 8.150 nan 0.000 0.445 131 T N 0.123 114.679 114.554 0.004 0.000 2.857 131 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 131 T C 1.722 176.432 174.700 0.017 0.000 1.048 131 T CA 1.260 63.352 62.100 -0.014 0.000 1.139 131 T CB -0.308 68.591 68.868 0.051 0.000 0.874 131 T HN 0.435 nan 8.240 nan 0.000 0.455 132 I N 0.709 121.304 120.570 0.041 0.000 2.439 132 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 132 I C 2.357 178.516 176.117 0.070 0.000 1.139 132 I CA 0.653 61.997 61.300 0.074 0.000 1.438 132 I CB -0.315 37.700 38.000 0.025 0.000 1.085 132 I HN 0.092 nan 8.210 nan 0.000 0.427 133 V N 0.576 120.488 119.914 -0.003 0.000 2.270 133 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 133 V C 2.499 178.636 176.094 0.071 0.000 1.043 133 V CA 1.709 64.004 62.300 -0.008 0.000 1.014 133 V CB -0.575 31.212 31.823 -0.060 0.000 0.645 133 V HN 0.367 nan 8.190 nan 0.000 0.447 134 E N -0.154 120.065 120.200 0.032 0.000 2.160 134 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 134 E C 2.124 178.744 176.600 0.034 0.000 0.991 134 E CA 1.324 57.734 56.400 0.017 0.000 0.810 134 E CB -0.268 29.401 29.700 -0.051 0.000 0.742 134 E HN 0.584 nan 8.360 nan 0.000 0.466 135 I N -0.055 120.554 120.570 0.065 0.000 2.142 135 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 135 I C 2.177 178.341 176.117 0.079 0.000 1.078 135 I CA 1.002 62.339 61.300 0.063 0.000 1.343 135 I CB -0.300 37.758 38.000 0.096 0.000 1.046 135 I HN -0.003 nan 8.210 nan 0.000 0.405 136 F N 0.958 120.866 119.950 -0.069 0.000 2.126 136 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 136 F C 2.337 178.087 175.800 -0.083 0.000 1.096 136 F CA 1.477 59.421 58.000 -0.094 0.000 1.255 136 F CB -0.737 38.175 39.000 -0.147 0.000 0.997 136 F HN -0.039 nan 8.300 nan 0.000 0.479 137 L N -0.962 120.335 121.223 0.123 0.000 1.989 137 L HA -0.267 4.073 4.340 -0.000 0.000 0.211 137 L C 2.295 179.202 176.870 0.062 0.000 1.071 137 L CA 2.003 56.881 54.840 0.063 0.000 0.749 137 L CB -1.488 40.596 42.059 0.042 0.000 0.890 137 L HN 0.101 nan 8.230 nan 0.000 0.431 138 T N 0.236 114.821 114.554 0.050 0.000 2.915 138 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 138 T C 1.784 176.512 174.700 0.046 0.000 1.071 138 T CA 0.834 62.990 62.100 0.095 0.000 1.132 138 T CB -0.163 68.731 68.868 0.044 0.000 0.878 138 T HN 0.102 nan 8.240 nan 0.000 0.479 139 L N 2.452 123.647 121.223 -0.048 0.000 2.005 139 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 139 L C 2.422 179.216 176.870 -0.127 0.000 1.072 139 L CA 2.000 56.751 54.840 -0.148 0.000 0.744 139 L CB -1.254 40.647 42.059 -0.263 0.000 0.895 139 L HN 0.315 nan 8.230 nan 0.000 0.433 140 Q N -1.515 118.245 119.800 -0.065 0.000 2.167 140 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 140 Q C 2.028 178.051 176.000 0.037 0.000 0.970 140 Q CA 2.012 57.798 55.803 -0.029 0.000 0.855 140 Q CB -1.344 27.396 28.738 0.003 0.000 0.911 140 Q HN 0.452 nan 8.270 nan 0.000 0.438 141 F N 1.079 120.976 119.950 -0.088 0.000 2.084 141 F HA -0.083 4.444 4.527 -0.000 0.000 0.296 141 F C 1.875 177.595 175.800 -0.133 0.000 1.111 141 F CA 1.073 59.030 58.000 -0.072 0.000 1.224 141 F CB -0.467 38.507 39.000 -0.043 0.000 0.991 141 F HN -0.017 nan 8.300 nan 0.000 0.471 142 V N 0.329 120.057 119.914 -0.311 0.000 2.427 142 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 142 V C 2.387 178.186 176.094 -0.491 0.000 1.051 142 V CA 1.519 63.509 62.300 -0.517 0.000 1.048 142 V CB -0.760 30.773 31.823 -0.484 0.000 0.666 142 V HN 0.388 nan 8.190 nan 0.000 0.456 143 L N -0.155 120.849 121.223 -0.365 0.000 2.042 143 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 143 L C 2.436 179.150 176.870 -0.259 0.000 1.076 143 L CA 2.282 56.939 54.840 -0.305 0.000 0.749 143 L CB -0.883 41.073 42.059 -0.172 0.000 0.893 143 L HN 0.469 nan 8.230 nan 0.000 0.432 144 C N -0.860 118.316 119.300 -0.205 0.000 2.440 144 C HA -0.081 4.379 4.460 -0.000 0.000 0.278 144 C C 2.705 177.561 174.990 -0.223 0.000 1.295 144 C CA 0.494 59.425 59.018 -0.145 0.000 1.738 144 C CB -0.877 26.832 27.740 -0.051 0.000 1.987 144 C HN 0.579 nan 8.230 nan 0.000 0.492 145 I N -0.288 120.046 120.570 -0.393 0.000 2.163 145 I HA -0.151 4.019 4.170 -0.000 0.000 0.240 145 I C 2.373 178.209 176.117 -0.469 0.000 1.081 145 I CA 1.874 62.840 61.300 -0.557 0.000 1.353 145 I CB -0.629 36.904 38.000 -0.778 0.000 1.054 145 I HN 0.273 nan 8.210 nan 0.000 0.407 146 F N 0.885 120.424 119.950 -0.685 0.000 2.069 146 F HA -0.302 4.225 4.527 -0.000 0.000 0.298 146 F C 2.699 178.090 175.800 -0.681 0.000 1.113 146 F CA 1.294 58.886 58.000 -0.681 0.000 1.214 146 F CB -0.438 38.032 39.000 -0.884 0.000 0.978 146 F HN 0.041 nan 8.300 nan 0.000 0.474 147 A N 0.003 122.471 122.820 -0.587 0.000 1.883 147 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 147 A C 2.146 179.728 177.584 -0.004 0.000 1.186 147 A CA 2.477 54.337 52.037 -0.295 0.000 0.624 147 A CB -1.480 17.473 19.000 -0.078 0.000 0.822 147 A HN 0.460 nan 8.150 nan 0.000 0.444 148 T N -4.761 109.802 114.554 0.016 0.000 3.055 148 T HA -0.033 4.317 4.350 -0.000 0.000 0.265 148 T C 1.562 176.414 174.700 0.252 0.000 1.111 148 T CA 1.130 63.310 62.100 0.134 0.000 1.118 148 T CB -0.376 68.580 68.868 0.147 0.000 0.909 148 T HN 0.377 nan 8.240 nan 0.000 0.501 149 Y N 1.432 121.703 120.300 -0.048 0.000 2.517 149 Y HA 0.313 4.863 4.550 -0.000 0.000 0.281 149 Y C 1.015 176.887 175.900 -0.046 0.000 1.125 149 Y CA -1.307 56.765 58.100 -0.046 0.000 1.283 149 Y CB -0.439 37.992 38.460 -0.047 0.000 1.042 149 Y HN 0.223 nan 8.280 nan 0.000 0.547 150 D N 1.925 122.403 120.400 0.130 0.000 2.426 150 D HA -0.083 4.557 4.640 -0.000 0.000 0.261 150 D C 1.354 177.712 176.300 0.097 0.000 1.245 150 D CA 0.222 54.286 54.000 0.107 0.000 0.917 150 D CB 0.627 41.551 40.800 0.206 0.000 1.123 150 D HN 0.411 nan 8.370 nan 0.000 0.508 151 E N 4.522 124.751 120.200 0.048 0.000 2.268 151 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 151 E C 0.988 177.630 176.600 0.069 0.000 0.995 151 E CA 0.702 57.124 56.400 0.038 0.000 0.836 151 E CB -0.240 29.463 29.700 0.005 0.000 0.763 151 E HN 0.516 nan 8.360 nan 0.000 0.491 152 R N 1.132 121.688 120.500 0.093 0.000 2.339 152 R HA 0.008 4.348 4.340 -0.000 0.000 0.199 152 R C 0.406 176.850 176.300 0.241 0.000 1.018 152 R CA 0.530 56.723 56.100 0.155 0.000 1.036 152 R CB -0.221 30.160 30.300 0.135 0.000 0.899 152 R HN 0.210 nan 8.270 nan 0.000 0.473 153 R N -1.145 119.475 120.500 0.201 0.000 2.817 153 R HA 0.314 4.654 4.340 -0.000 0.000 0.268 153 R C -1.128 175.239 176.300 0.111 0.000 1.027 153 R CA -1.285 54.922 56.100 0.178 0.000 0.928 153 R CB -0.063 30.381 30.300 0.242 0.000 1.228 153 R HN -0.198 nan 8.270 nan 0.000 0.469 154 N N -1.156 117.595 118.700 0.086 0.000 3.969 154 N HA -0.128 4.612 4.740 -0.000 0.000 0.317 154 N C 0.159 175.697 175.510 0.046 0.000 2.050 154 N CA 1.704 54.790 53.050 0.060 0.000 3.211 154 N CB -0.034 38.491 38.487 0.062 0.000 0.216 154 N HN 0.967 nan 8.380 nan 0.000 0.927 155 G N 0.533 109.354 108.800 0.035 0.000 3.519 155 G HA2 0.155 4.115 3.960 -0.000 0.000 0.269 155 G HA3 0.155 4.115 3.960 -0.000 0.000 0.269 155 G C 0.514 175.428 174.900 0.023 0.000 1.028 155 G CA -0.264 44.851 45.100 0.025 0.000 0.809 155 G HN 0.474 nan 8.290 nan 0.000 0.521 156 R N 0.004 120.521 120.500 0.029 0.000 2.659 156 R HA 0.394 4.734 4.340 -0.000 0.000 0.418 156 R C 1.309 177.631 176.300 0.036 0.000 1.076 156 R CA -0.219 55.898 56.100 0.028 0.000 1.093 156 R CB 0.234 30.549 30.300 0.026 0.000 1.400 156 R HN 0.211 nan 8.270 nan 0.000 0.583 157 L N -0.303 120.944 121.223 0.039 0.000 2.109 157 L HA 0.066 4.406 4.340 -0.000 0.000 0.207 157 L C 1.332 178.229 176.870 0.045 0.000 1.086 157 L CA 1.280 56.148 54.840 0.048 0.000 0.760 157 L CB -0.342 41.748 42.059 0.051 0.000 0.910 157 L HN 0.509 nan 8.230 nan 0.000 0.437 158 G N -0.343 108.477 108.800 0.032 0.000 2.498 158 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.245 158 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.245 158 G C -0.071 174.841 174.900 0.020 0.000 1.204 158 G CA -0.059 45.057 45.100 0.028 0.000 0.933 158 G HN 0.261 nan 8.290 nan 0.000 0.574 159 S N 0.334 116.045 115.700 0.018 0.000 2.439 159 S HA 0.428 4.898 4.470 -0.000 0.000 0.282 159 S C 1.774 176.385 174.600 0.019 0.000 1.170 159 S CA 0.543 58.744 58.200 0.002 0.000 1.054 159 S CB 0.950 64.140 63.200 -0.018 0.000 0.956 159 S HN 2.077 nan 8.310 nan 0.000 0.490 160 V N 4.421 124.350 119.914 0.025 0.000 2.667 160 V HA 0.096 4.216 4.120 -0.000 0.000 0.252 160 V C 2.337 178.480 176.094 0.081 0.000 1.065 160 V CA 1.656 63.998 62.300 0.070 0.000 1.083 160 V CB -1.562 30.312 31.823 0.085 0.000 0.692 160 V HN 0.874 nan 8.190 nan 0.000 0.468 161 A N 0.608 123.449 122.820 0.035 0.000 1.883 161 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 161 A C 2.333 179.908 177.584 -0.015 0.000 1.186 161 A CA 2.279 54.335 52.037 0.032 0.000 0.624 161 A CB -0.702 18.294 19.000 -0.007 0.000 0.822 161 A HN 0.554 nan 8.150 nan 0.000 0.444 162 L N -1.053 120.122 121.223 -0.080 0.000 2.093 162 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 162 L C 3.057 179.829 176.870 -0.163 0.000 1.085 162 L CA 1.100 55.796 54.840 -0.241 0.000 0.755 162 L CB -0.525 41.382 42.059 -0.253 0.000 0.904 162 L HN 0.477 nan 8.230 nan 0.000 0.435 163 A N -0.488 122.346 122.820 0.023 0.000 1.883 163 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 163 A C 2.215 179.890 177.584 0.152 0.000 1.186 163 A CA 2.094 54.208 52.037 0.129 0.000 0.624 163 A CB -0.905 18.165 19.000 0.117 0.000 0.822 163 A HN 0.261 nan 8.150 nan 0.000 0.444 164 V N -0.177 119.814 119.914 0.129 0.000 2.358 164 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 164 V C 2.812 179.077 176.094 0.286 0.000 1.047 164 V CA 1.920 64.330 62.300 0.185 0.000 1.035 164 V CB -1.426 30.480 31.823 0.139 0.000 0.658 164 V HN 0.639 nan 8.190 nan 0.000 0.452 165 G N -0.578 108.305 108.800 0.138 0.000 2.446 165 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 165 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 165 G C 1.399 176.384 174.900 0.142 0.000 1.168 165 G CA 0.806 45.956 45.100 0.084 0.000 0.771 165 G HN 0.431 nan 8.290 nan 0.000 0.551 166 F N 1.296 121.317 119.950 0.119 0.000 2.293 166 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 166 F C 2.937 178.804 175.800 0.112 0.000 1.086 166 F CA 0.698 58.752 58.000 0.091 0.000 1.375 166 F CB -0.641 38.402 39.000 0.072 0.000 1.045 166 F HN 0.232 nan 8.300 nan 0.000 0.516 167 S N -0.000 115.907 115.700 0.346 0.000 2.368 167 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 167 S C 2.145 176.896 174.600 0.251 0.000 1.029 167 S CA 0.828 59.214 58.200 0.311 0.000 0.988 167 S CB -0.451 62.984 63.200 0.392 0.000 0.838 167 S HN 0.270 nan 8.310 nan 0.000 0.462 168 L N 1.562 122.907 121.223 0.202 0.000 2.093 168 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 168 L C 2.389 179.308 176.870 0.082 0.000 1.085 168 L CA 2.138 56.948 54.840 -0.051 0.000 0.755 168 L CB -1.255 40.755 42.059 -0.082 0.000 0.904 168 L HN 0.268 nan 8.230 nan 0.000 0.435 169 T N 0.230 114.861 114.554 0.129 0.000 2.746 169 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 169 T C 1.852 176.642 174.700 0.150 0.000 1.039 169 T CA 1.459 63.630 62.100 0.118 0.000 1.142 169 T CB -0.368 68.628 68.868 0.214 0.000 0.866 169 T HN 0.285 nan 8.240 nan 0.000 0.444 170 L N 1.454 122.771 121.223 0.156 0.000 2.083 170 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 170 L C 2.515 179.481 176.870 0.160 0.000 1.083 170 L CA 2.186 57.108 54.840 0.136 0.000 0.752 170 L CB -1.580 40.548 42.059 0.115 0.000 0.899 170 L HN 0.372 nan 8.230 nan 0.000 0.433 171 G N -1.407 107.483 108.800 0.150 0.000 2.422 171 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 171 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 171 G C 1.196 176.163 174.900 0.111 0.000 1.146 171 G CA 0.940 46.111 45.100 0.119 0.000 0.769 171 G HN 0.526 nan 8.290 nan 0.000 0.547 172 H N -0.090 118.967 119.070 -0.021 0.000 2.372 172 H HA 0.208 4.764 4.556 -0.000 0.000 0.301 172 H C 2.631 177.927 175.328 -0.054 0.000 1.065 172 H CA 0.592 56.597 56.048 -0.071 0.000 1.364 172 H CB -0.230 29.468 29.762 -0.108 0.000 1.406 172 H HN 0.204 nan 8.280 nan 0.000 0.521 173 L N -0.650 120.653 121.223 0.133 0.000 2.127 173 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 173 L C 2.025 178.974 176.870 0.132 0.000 1.089 173 L CA 1.393 56.282 54.840 0.082 0.000 0.757 173 L CB -0.313 41.812 42.059 0.110 0.000 0.899 173 L HN 0.274 nan 8.230 nan 0.000 0.434 174 F N 0.044 120.033 119.950 0.066 0.000 2.243 174 F HA 0.143 4.670 4.527 -0.000 0.000 0.287 174 F C 2.247 178.163 175.800 0.193 0.000 1.067 174 F CA 1.097 59.181 58.000 0.140 0.000 1.304 174 F CB -0.575 38.468 39.000 0.073 0.000 1.087 174 F HN -0.115 nan 8.300 nan 0.000 0.513 175 G N 0.848 109.682 108.800 0.056 0.000 2.408 175 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 175 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 175 G C 1.657 176.517 174.900 -0.066 0.000 1.150 175 G CA 0.923 46.001 45.100 -0.038 0.000 0.776 175 G HN 0.385 nan 8.290 nan 0.000 0.542 176 M N -0.481 119.001 119.600 -0.197 0.000 2.146 176 M HA -0.191 4.289 4.480 -0.000 0.000 0.256 176 M C 2.293 178.474 176.300 -0.199 0.000 1.075 176 M CA 1.516 56.673 55.300 -0.238 0.000 1.082 176 M CB -0.507 31.895 32.600 -0.330 0.000 1.355 176 M HN 0.412 nan 8.290 nan 0.000 0.402 177 Y N -1.836 118.366 120.300 -0.163 0.000 2.352 177 Y HA -0.233 4.317 4.550 -0.000 0.000 0.292 177 Y C 1.847 177.479 175.900 -0.447 0.000 1.136 177 Y CA 0.942 58.830 58.100 -0.354 0.000 1.227 177 Y CB -0.246 37.897 38.460 -0.529 0.000 0.991 177 Y HN 0.187 nan 8.280 nan 0.000 0.545 178 Y N -1.203 119.031 120.300 -0.110 0.000 2.239 178 Y HA -0.079 4.471 4.550 -0.000 0.000 0.293 178 Y C 2.328 178.259 175.900 0.051 0.000 1.126 178 Y CA 1.318 59.382 58.100 -0.060 0.000 1.128 178 Y CB -0.287 38.106 38.460 -0.113 0.000 1.066 178 Y HN -0.019 nan 8.280 nan 0.000 0.516 179 T N -4.364 110.329 114.554 0.232 0.000 3.111 179 T HA 0.450 4.800 4.350 -0.000 0.000 0.284 179 T C 1.438 176.251 174.700 0.188 0.000 0.983 179 T CA 0.265 62.524 62.100 0.265 0.000 0.900 179 T CB 0.360 69.410 68.868 0.303 0.000 1.132 179 T HN 0.514 nan 8.240 nan 0.000 0.531 180 G N 1.586 110.414 108.800 0.046 0.000 2.212 180 G HA2 0.107 4.067 3.960 -0.000 0.000 0.266 180 G HA3 0.107 4.067 3.960 -0.000 0.000 0.266 180 G C 0.548 175.323 174.900 -0.208 0.000 0.978 180 G CA 0.335 45.399 45.100 -0.060 0.000 0.632 180 G HN 2.007 nan 8.290 nan 0.000 0.537 181 A N -1.841 120.875 122.820 -0.174 0.000 1.641 181 A HA 0.375 4.695 4.320 -0.000 0.000 0.211 181 A C 1.930 179.275 177.584 -0.398 0.000 1.300 181 A CA 1.633 53.452 52.037 -0.364 0.000 0.653 181 A CB -1.273 17.226 19.000 -0.835 0.000 1.164 181 A HN 2.255 nan 8.150 nan 0.000 0.206 182 G N 1.274 109.995 108.800 -0.132 0.000 2.508 182 G HA2 0.297 4.257 3.960 -0.000 0.000 0.212 182 G HA3 0.297 4.257 3.960 -0.000 0.000 0.212 182 G C 1.108 175.920 174.900 -0.147 0.000 1.206 182 G CA 0.775 45.804 45.100 -0.118 0.000 0.822 182 G HN 1.697 nan 8.290 nan 0.000 0.550 183 M N -0.440 119.103 119.600 -0.094 0.000 2.811 183 M HA -0.191 4.289 4.480 -0.000 0.000 0.164 183 M C -0.114 176.140 176.300 -0.076 0.000 0.665 183 M CA 0.992 56.225 55.300 -0.110 0.000 0.594 183 M CB -1.292 31.166 32.600 -0.235 0.000 2.167 183 M HN 0.402 nan 8.290 nan 0.000 0.367 184 N N -1.385 117.264 118.700 -0.085 0.000 2.812 184 N HA 0.264 5.004 4.740 -0.000 0.000 0.262 184 N C -2.504 172.891 175.510 -0.192 0.000 1.241 184 N CA -1.165 51.833 53.050 -0.088 0.000 0.854 184 N CB 1.473 39.970 38.487 0.017 0.000 1.506 184 N HN -0.309 nan 8.380 nan 0.000 0.576 185 P HA -0.133 nan 4.420 nan 0.000 0.216 185 P C 1.058 178.068 177.300 -0.483 0.000 1.157 185 P CA 1.982 64.519 63.100 -0.938 0.000 0.880 185 P CB 0.360 31.072 31.700 -1.646 0.000 0.791 186 A N -0.089 122.599 122.820 -0.220 0.000 1.902 186 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 186 A C 2.410 180.110 177.584 0.193 0.000 1.181 186 A CA 1.546 53.633 52.037 0.083 0.000 0.623 186 A CB -1.145 17.901 19.000 0.076 0.000 0.818 186 A HN 0.012 nan 8.150 nan 0.000 0.443 187 R N 0.154 120.746 120.500 0.153 0.000 2.115 187 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 187 R C 1.878 178.263 176.300 0.142 0.000 1.111 187 R CA 1.904 58.144 56.100 0.232 0.000 0.976 187 R CB -0.529 29.983 30.300 0.353 0.000 0.870 187 R HN 0.461 nan 8.270 nan 0.000 0.445 188 S N 0.457 116.208 115.700 0.085 0.000 2.377 188 S HA -0.055 4.415 4.470 -0.000 0.000 0.223 188 S C 1.413 176.191 174.600 0.296 0.000 1.030 188 S CA 0.815 59.064 58.200 0.082 0.000 0.970 188 S CB -0.370 62.847 63.200 0.028 0.000 0.830 188 S HN 0.382 nan 8.310 nan 0.000 0.473 189 F N 3.007 123.145 119.950 0.314 0.000 2.095 189 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 189 F C 2.331 178.218 175.800 0.145 0.000 1.104 189 F CA 1.063 59.303 58.000 0.399 0.000 1.232 189 F CB -0.824 38.510 39.000 0.557 0.000 0.987 189 F HN 0.175 nan 8.300 nan 0.000 0.475 190 A N 0.557 123.428 122.820 0.086 0.000 1.892 190 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 190 A C -0.176 177.308 177.584 -0.167 0.000 1.188 190 A CA 2.089 54.092 52.037 -0.057 0.000 0.631 190 A CB -2.181 16.875 19.000 0.093 0.000 0.822 190 A HN 0.391 nan 8.150 nan 0.000 0.447 191 P HA -0.006 nan 4.420 nan 0.000 0.217 191 P C 1.681 178.809 177.300 -0.286 0.000 1.151 191 P CA 1.653 64.664 63.100 -0.147 0.000 0.828 191 P CB -0.062 31.584 31.700 -0.091 0.000 0.788 192 A N -0.468 122.076 122.820 -0.460 0.000 1.873 192 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 192 A C 2.144 179.168 177.584 -0.933 0.000 1.186 192 A CA 1.338 52.868 52.037 -0.845 0.000 0.616 192 A CB -1.634 16.562 19.000 -1.340 0.000 0.823 192 A HN 0.125 nan 8.150 nan 0.000 0.442 193 I N -0.323 119.773 120.570 -0.791 0.000 2.493 193 I HA -0.130 4.040 4.170 -0.000 0.000 0.254 193 I C 1.896 177.880 176.117 -0.220 0.000 1.160 193 I CA 1.117 62.180 61.300 -0.394 0.000 1.445 193 I CB -0.075 37.581 38.000 -0.573 0.000 1.086 193 I HN 0.300 nan 8.210 nan 0.000 0.433 194 L N -0.698 120.375 121.223 -0.250 0.000 2.375 194 L HA 0.024 4.364 4.340 -0.000 0.000 0.215 194 L C 1.867 178.642 176.870 -0.157 0.000 1.108 194 L CA 1.179 55.911 54.840 -0.179 0.000 0.830 194 L CB -0.647 41.308 42.059 -0.172 0.000 0.959 194 L HN 0.351 nan 8.230 nan 0.000 0.457 195 T N -4.671 109.781 114.554 -0.171 0.000 3.069 195 T HA 0.113 4.463 4.350 -0.000 0.000 0.252 195 T C 0.858 175.499 174.700 -0.099 0.000 1.053 195 T CA -0.487 61.542 62.100 -0.117 0.000 0.964 195 T CB 0.183 68.984 68.868 -0.111 0.000 1.005 195 T HN 0.081 nan 8.240 nan 0.000 0.532 196 R N 1.183 121.620 120.500 -0.105 0.000 3.516 196 R HA -0.130 4.210 4.340 -0.000 0.000 0.271 196 R C -0.660 175.647 176.300 0.013 0.000 1.098 196 R CA 0.556 56.664 56.100 0.013 0.000 0.732 196 R CB -2.803 27.520 30.300 0.040 0.000 1.152 196 R HN 0.593 nan 8.270 nan 0.000 0.455 197 N N 0.155 118.751 118.700 -0.174 0.000 2.573 197 N HA 0.238 4.978 4.740 -0.000 0.000 0.262 197 N C -0.513 174.829 175.510 -0.281 0.000 1.029 197 N CA -0.524 52.458 53.050 -0.112 0.000 0.882 197 N CB 0.372 38.805 38.487 -0.091 0.000 1.204 197 N HN 0.028 nan 8.380 nan 0.000 0.519 198 F N 0.652 120.611 119.950 0.015 0.000 2.730 198 F HA 0.209 4.736 4.527 -0.000 0.000 0.295 198 F C 1.512 177.423 175.800 0.186 0.000 1.143 198 F CA -0.244 57.795 58.000 0.066 0.000 1.367 198 F CB 0.324 39.370 39.000 0.077 0.000 0.970 198 F HN 0.242 nan 8.300 nan 0.000 0.514 199 T N 1.209 115.905 114.554 0.238 0.000 2.902 199 T HA -0.026 4.324 4.350 -0.000 0.000 0.301 199 T C 1.069 175.952 174.700 0.305 0.000 1.012 199 T CA 0.419 62.657 62.100 0.229 0.000 1.151 199 T CB -0.004 68.956 68.868 0.153 0.000 0.946 199 T HN 0.484 nan 8.240 nan 0.000 0.542 200 N N 2.278 121.159 118.700 0.301 0.000 2.732 200 N HA -0.228 4.512 4.740 -0.000 0.000 0.250 200 N C 0.786 176.570 175.510 0.457 0.000 1.097 200 N CA 1.414 54.659 53.050 0.325 0.000 0.812 200 N CB -1.628 37.020 38.487 0.269 0.000 1.148 200 N HN 0.885 nan 8.380 nan 0.000 0.572 201 H N -1.217 118.120 119.070 0.446 0.000 2.457 201 H HA -0.162 4.394 4.556 -0.000 0.000 0.297 201 H C 1.976 177.654 175.328 0.582 0.000 1.092 201 H CA 1.532 57.929 56.048 0.581 0.000 1.309 201 H CB -0.071 30.066 29.762 0.625 0.000 1.382 201 H HN 0.591 nan 8.280 nan 0.000 0.535 202 W N 1.831 123.289 121.300 0.263 0.000 2.342 202 W HA -0.201 4.459 4.660 -0.000 0.000 0.297 202 W C 1.499 178.049 176.519 0.051 0.000 1.213 202 W CA 1.393 58.822 57.345 0.140 0.000 1.251 202 W CB -0.703 28.813 29.460 0.093 0.000 1.136 202 W HN 0.042 nan 8.180 nan 0.000 0.526 203 V N 1.145 121.036 119.914 -0.039 0.000 2.332 203 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 203 V C 1.955 177.741 176.094 -0.513 0.000 1.055 203 V CA 2.146 64.222 62.300 -0.375 0.000 1.038 203 V CB -1.440 30.050 31.823 -0.556 0.000 0.651 203 V HN 0.100 nan 8.190 nan 0.000 0.450 204 Y N -2.614 117.643 120.300 -0.071 0.000 2.578 204 Y HA -0.031 4.519 4.550 -0.000 0.000 0.297 204 Y C 1.742 177.424 175.900 -0.363 0.000 1.176 204 Y CA 0.313 58.305 58.100 -0.180 0.000 1.315 204 Y CB -0.448 37.935 38.460 -0.128 0.000 1.031 204 Y HN 0.292 nan 8.280 nan 0.000 0.524 205 W N -2.926 118.212 121.300 -0.271 0.000 2.952 205 W HA 0.121 4.781 4.660 -0.000 0.000 0.251 205 W C 2.008 178.292 176.519 -0.392 0.000 1.144 205 W CA 0.399 57.572 57.345 -0.287 0.000 1.551 205 W CB -0.482 28.801 29.460 -0.295 0.000 0.978 205 W HN -0.354 nan 8.180 nan 0.000 0.648 206 V N 0.579 120.251 119.914 -0.403 0.000 2.270 206 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 206 V C 2.316 178.221 176.094 -0.314 0.000 1.043 206 V CA 2.285 64.249 62.300 -0.560 0.000 1.014 206 V CB -1.547 29.590 31.823 -1.142 0.000 0.645 206 V HN 0.290 nan 8.190 nan 0.000 0.447 207 G N 0.660 109.300 108.800 -0.266 0.000 2.545 207 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 207 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 207 G C -0.214 174.624 174.900 -0.104 0.000 1.218 207 G CA 1.346 46.358 45.100 -0.146 0.000 0.787 207 G HN 0.488 nan 8.290 nan 0.000 0.571 208 P HA -0.083 nan 4.420 nan 0.000 0.214 208 P C 2.232 179.499 177.300 -0.055 0.000 1.163 208 P CA 1.302 64.359 63.100 -0.072 0.000 0.889 208 P CB -0.200 31.436 31.700 -0.107 0.000 0.790 209 V N -0.480 119.370 119.914 -0.106 0.000 2.287 209 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 209 V C 2.375 178.462 176.094 -0.012 0.000 1.053 209 V CA 1.811 64.037 62.300 -0.123 0.000 1.027 209 V CB -1.130 30.502 31.823 -0.318 0.000 0.646 209 V HN 0.056 nan 8.190 nan 0.000 0.447 210 I N 0.421 120.956 120.570 -0.058 0.000 2.179 210 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 210 I C 2.636 178.744 176.117 -0.015 0.000 1.088 210 I CA 1.707 62.999 61.300 -0.013 0.000 1.357 210 I CB -1.015 36.964 38.000 -0.036 0.000 1.051 210 I HN 0.413 nan 8.210 nan 0.000 0.409 211 G N 0.586 109.362 108.800 -0.041 0.000 2.446 211 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 211 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 211 G C 1.866 176.709 174.900 -0.095 0.000 1.168 211 G CA 0.910 45.965 45.100 -0.074 0.000 0.771 211 G HN 0.496 nan 8.290 nan 0.000 0.551 212 A N 0.813 123.606 122.820 -0.045 0.000 1.940 212 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 212 A C 2.701 180.194 177.584 -0.151 0.000 1.176 212 A CA 2.209 54.193 52.037 -0.089 0.000 0.631 212 A CB -1.058 17.969 19.000 0.044 0.000 0.814 212 A HN 0.568 nan 8.150 nan 0.000 0.446 213 G N -0.538 108.271 108.800 0.014 0.000 2.402 213 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.216 213 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.216 213 G C 1.283 176.095 174.900 -0.146 0.000 1.162 213 G CA 1.036 46.120 45.100 -0.026 0.000 0.777 213 G HN 0.344 nan 8.290 nan 0.000 0.539 214 L N 1.589 122.735 121.223 -0.128 0.000 2.201 214 L HA 0.139 4.479 4.340 -0.000 0.000 0.212 214 L C 2.917 179.647 176.870 -0.232 0.000 1.105 214 L CA 1.262 56.009 54.840 -0.155 0.000 0.775 214 L CB -1.215 40.754 42.059 -0.150 0.000 0.913 214 L HN 0.260 nan 8.230 nan 0.000 0.440 215 G N -1.844 106.772 108.800 -0.307 0.000 2.404 215 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.214 215 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.214 215 G C 1.835 176.391 174.900 -0.573 0.000 1.189 215 G CA 0.941 45.798 45.100 -0.405 0.000 0.789 215 G HN 0.403 nan 8.290 nan 0.000 0.533 216 S N -0.060 115.164 115.700 -0.794 0.000 2.353 216 S HA -0.106 4.364 4.470 -0.000 0.000 0.222 216 S C 2.460 176.744 174.600 -0.526 0.000 1.035 216 S CA 1.361 58.963 58.200 -0.998 0.000 1.025 216 S CB -0.304 62.398 63.200 -0.829 0.000 0.902 216 S HN 0.087 nan 8.310 nan 0.000 0.440 217 L N 1.349 122.336 121.223 -0.393 0.000 1.989 217 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 217 L C 2.419 179.196 176.870 -0.155 0.000 1.071 217 L CA 1.566 56.244 54.840 -0.270 0.000 0.749 217 L CB -1.347 40.656 42.059 -0.093 0.000 0.890 217 L HN 0.399 nan 8.230 nan 0.000 0.431 218 L N -1.921 119.220 121.223 -0.137 0.000 2.042 218 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 218 L C 2.354 179.205 176.870 -0.030 0.000 1.076 218 L CA 1.793 56.590 54.840 -0.071 0.000 0.749 218 L CB -0.768 41.233 42.059 -0.096 0.000 0.893 218 L HN 0.317 nan 8.230 nan 0.000 0.432 219 Y N 0.320 120.505 120.300 -0.190 0.000 2.109 219 Y HA -0.166 4.384 4.550 -0.000 0.000 0.281 219 Y C 2.374 178.248 175.900 -0.044 0.000 1.113 219 Y CA 1.983 60.025 58.100 -0.096 0.000 1.098 219 Y CB -0.399 37.992 38.460 -0.116 0.000 0.996 219 Y HN 0.248 nan 8.280 nan 0.000 0.485 220 D N -0.401 119.962 120.400 -0.061 0.000 2.218 220 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 220 D C 0.867 177.137 176.300 -0.049 0.000 0.976 220 D CA 1.493 55.384 54.000 -0.181 0.000 0.853 220 D CB -0.296 40.284 40.800 -0.365 0.000 0.939 220 D HN 0.409 nan 8.370 nan 0.000 0.481 221 F N -0.536 119.388 119.950 -0.043 0.000 2.791 221 F HA 0.216 4.743 4.527 -0.000 0.000 0.308 221 F C 1.174 176.947 175.800 -0.045 0.000 1.138 221 F CA -0.527 57.448 58.000 -0.041 0.000 1.294 221 F CB 0.902 39.882 39.000 -0.034 0.000 0.975 221 F HN -0.159 nan 8.300 nan 0.000 0.512 222 L N -1.400 119.885 121.223 0.103 0.000 1.381 222 L HA 0.138 4.478 4.340 -0.000 0.000 0.129 222 L C 0.914 177.784 176.870 -0.001 0.000 1.359 222 L CA 0.748 55.614 54.840 0.045 0.000 1.203 222 L CB -0.527 41.554 42.059 0.036 0.000 2.498 222 L HN -0.035 nan 8.230 nan 0.000 0.478 223 L N -0.618 120.576 121.223 -0.049 0.000 2.034 223 L HA 0.062 4.402 4.340 -0.000 0.000 0.203 223 L C 0.645 177.478 176.870 -0.062 0.000 1.074 223 L CA 1.583 56.381 54.840 -0.070 0.000 0.748 223 L CB -0.001 42.016 42.059 -0.070 0.000 0.905 223 L HN 0.230 nan 8.230 nan 0.000 0.439 224 F N 0.948 120.637 119.950 -0.435 0.000 2.794 224 F HA 0.345 4.872 4.527 -0.000 0.000 0.353 224 F C -2.405 173.200 175.800 -0.324 0.000 1.371 224 F CA -2.291 55.480 58.000 -0.381 0.000 1.173 224 F CB 1.075 39.777 39.000 -0.497 0.000 1.693 224 F HN -0.202 nan 8.300 nan 0.000 0.606 225 P HA -0.086 nan 4.420 nan 0.000 0.260 225 P C -0.947 176.308 177.300 -0.075 0.000 1.172 225 P CA 0.461 63.574 63.100 0.022 0.000 0.760 225 P CB 0.441 32.199 31.700 0.096 0.000 0.773 226 R N 4.055 124.519 120.500 -0.060 0.000 2.423 226 R HA 0.276 4.616 4.340 -0.000 0.000 0.293 226 R C -0.862 175.465 176.300 0.045 0.000 1.196 226 R CA -0.660 55.389 56.100 -0.084 0.000 1.262 226 R CB -0.371 29.869 30.300 -0.101 0.000 1.116 226 R HN 0.288 nan 8.270 nan 0.000 0.566 227 L N 4.384 125.635 121.223 0.048 0.000 2.485 227 L HA 0.225 4.565 4.340 -0.000 0.000 0.279 227 L C -0.184 176.719 176.870 0.055 0.000 1.124 227 L CA 0.513 55.398 54.840 0.075 0.000 0.888 227 L CB 0.308 42.391 42.059 0.041 0.000 1.217 227 L HN 0.309 nan 8.230 nan 0.000 0.464 228 K N 1.364 121.815 120.400 0.084 0.000 2.164 228 K HA 0.561 4.881 4.320 -0.000 0.000 0.258 228 K C 0.067 176.693 176.600 0.044 0.000 0.951 228 K CA -0.497 55.824 56.287 0.056 0.000 0.844 228 K CB 1.541 34.080 32.500 0.065 0.000 1.099 228 K HN 0.551 nan 8.250 nan 0.000 0.435 229 S N 0.537 116.252 115.700 0.024 0.000 2.580 229 S HA 0.077 4.547 4.470 -0.000 0.000 0.274 229 S C 1.317 175.927 174.600 0.016 0.000 1.329 229 S CA -0.893 57.315 58.200 0.013 0.000 1.036 229 S CB 1.055 64.258 63.200 0.006 0.000 0.919 229 S HN 0.289 nan 8.310 nan 0.000 0.515 230 V N 2.780 122.700 119.914 0.010 0.000 2.428 230 V HA -0.250 3.870 4.120 -0.000 0.000 0.255 230 V C 2.618 178.719 176.094 0.012 0.000 1.080 230 V CA 2.462 64.769 62.300 0.012 0.000 1.083 230 V CB -1.683 30.142 31.823 0.003 0.000 0.665 230 V HN 0.976 nan 8.190 nan 0.000 0.461 231 S N 0.683 116.387 115.700 0.007 0.000 2.444 231 S HA -0.332 4.138 4.470 -0.000 0.000 0.225 231 S C 1.907 176.510 174.600 0.007 0.000 1.042 231 S CA 2.109 60.312 58.200 0.005 0.000 1.132 231 S CB -0.650 62.552 63.200 0.002 0.000 1.099 231 S HN 0.918 nan 8.310 nan 0.000 0.417 232 E N 1.875 122.080 120.200 0.007 0.000 2.114 232 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 232 E C 2.132 178.738 176.600 0.010 0.000 1.008 232 E CA 1.306 57.709 56.400 0.006 0.000 0.810 232 E CB -0.449 29.255 29.700 0.007 0.000 0.739 232 E HN 0.390 nan 8.360 nan 0.000 0.456 233 R N 0.289 120.802 120.500 0.021 0.000 2.122 233 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 233 R C 2.549 178.859 176.300 0.018 0.000 1.129 233 R CA 2.034 58.151 56.100 0.028 0.000 0.925 233 R CB -0.460 29.866 30.300 0.044 0.000 0.850 233 R HN 0.225 nan 8.270 nan 0.000 0.431 234 L N 0.484 121.716 121.223 0.015 0.000 2.046 234 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 234 L C 2.342 179.213 176.870 0.002 0.000 1.077 234 L CA 1.650 56.496 54.840 0.010 0.000 0.747 234 L CB -1.364 40.700 42.059 0.009 0.000 0.896 234 L HN 0.189 nan 8.230 nan 0.000 0.432 235 S N 0.029 115.729 115.700 0.000 0.000 2.400 235 S HA -0.128 4.342 4.470 -0.000 0.000 0.232 235 S C 2.012 176.605 174.600 -0.011 0.000 1.025 235 S CA 1.164 59.360 58.200 -0.006 0.000 0.993 235 S CB -0.139 63.057 63.200 -0.006 0.000 0.808 235 S HN 0.352 nan 8.310 nan 0.000 0.478 236 I N 0.493 121.058 120.570 -0.008 0.000 2.296 236 I HA -0.050 4.120 4.170 -0.000 0.000 0.242 236 I C 1.400 177.508 176.117 -0.016 0.000 1.087 236 I CA 0.608 61.899 61.300 -0.015 0.000 1.393 236 I CB -0.282 37.711 38.000 -0.011 0.000 1.093 236 I HN 0.181 nan 8.210 nan 0.000 0.421 237 L N 0.800 122.020 121.223 -0.005 0.000 2.651 237 L HA -0.157 4.183 4.340 -0.000 0.000 0.236 237 L C 1.932 178.798 176.870 -0.007 0.000 1.173 237 L CA 1.695 56.534 54.840 -0.001 0.000 0.843 237 L CB -0.968 41.098 42.059 0.011 0.000 0.964 237 L HN 0.221 nan 8.230 nan 0.000 0.454 238 K N -1.925 118.467 120.400 -0.014 0.000 2.412 238 K HA 0.472 4.792 4.320 -0.000 0.000 0.201 238 K C 0.943 177.523 176.600 -0.034 0.000 1.275 238 K CA 0.476 56.751 56.287 -0.020 0.000 0.910 238 K CB 0.613 33.105 32.500 -0.014 0.000 1.346 238 K HN 0.193 nan 8.250 nan 0.000 0.490 239 G N 0.000 108.780 108.800 -0.033 0.000 5.446 239 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 239 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 239 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925