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 1ymg_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 0.742 123.702 122.820 0.234 0.000 2.216 7 A HA 0.133 4.453 4.320 -0.001 0.000 0.214 7 A C 1.583 179.319 177.584 0.254 0.000 1.160 7 A CA 1.546 53.766 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 0.743 nan 8.150 nan 0.000 0.472 8 S N -1.761 114.051 115.700 0.186 0.000 2.906 8 S HA 0.192 4.662 4.470 -0.001 0.000 0.234 8 S C 0.616 175.309 174.600 0.154 0.000 0.973 8 S CA 0.417 58.691 58.200 0.123 0.000 1.036 8 S CB -0.703 62.545 63.200 0.080 0.000 0.798 8 S HN 0.601 nan 8.310 nan 0.000 0.498 9 F N -0.993 118.954 119.950 -0.004 0.000 2.570 9 F HA 0.353 4.880 4.527 0.001 0.000 0.290 9 F C 0.644 176.310 175.800 -0.223 0.000 0.910 9 F CA -0.400 57.509 58.000 -0.152 0.000 1.119 9 F CB -0.134 38.703 39.000 -0.272 0.000 0.922 9 F HN 0.287 nan 8.300 nan 0.000 0.703 10 W N 1.607 122.972 121.300 0.108 0.000 2.584 10 W HA 0.153 4.812 4.660 -0.002 0.000 0.264 10 W C 2.190 178.666 176.519 -0.072 0.000 1.264 10 W CA 0.666 58.005 57.345 -0.011 0.000 1.306 10 W CB -0.279 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 0.183 120.760 120.500 0.128 0.000 2.090 11 R HA -0.046 4.294 4.340 -0.001 0.000 0.228 11 R C 2.395 178.671 176.300 -0.039 0.000 1.110 11 R CA 1.418 57.556 56.100 0.064 0.000 0.973 11 R CB -0.799 29.531 30.300 0.051 0.000 0.869 11 R HN 0.127 nan 8.270 nan 0.000 0.440 12 A N 1.353 124.090 122.820 -0.137 0.000 1.898 12 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 12 A C 2.146 179.510 177.584 -0.366 0.000 1.181 12 A CA 1.152 53.047 52.037 -0.237 0.000 0.620 12 A CB -0.487 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 -0.482 119.848 120.570 -0.400 0.000 2.208 13 I HA -0.341 3.829 4.170 -0.001 0.000 0.245 13 I C 2.453 178.447 176.117 -0.205 0.000 1.097 13 I CA 1.171 62.245 61.300 -0.378 0.000 1.363 13 I CB -0.559 37.224 38.000 -0.360 0.000 1.051 13 I HN 0.377 nan 8.210 nan 0.000 0.413 14 C N 0.714 119.958 119.300 -0.094 0.000 2.440 14 C HA -0.079 4.381 4.460 -0.001 0.000 0.278 14 C C 3.222 178.252 174.990 0.067 0.000 1.295 14 C CA 0.787 59.798 59.018 -0.012 0.000 1.738 14 C CB -1.180 26.641 27.740 0.135 0.000 1.987 14 C HN 0.598 nan 8.230 nan 0.000 0.492 15 A N 0.782 123.614 122.820 0.019 0.000 1.883 15 A HA -0.184 4.135 4.320 -0.001 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 18.477 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 -0.001 0.000 0.194 16 E C 1.706 178.218 176.600 -0.147 0.000 0.988 16 E CA 1.028 57.273 56.400 -0.258 0.000 0.811 16 E CB -0.409 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 0.369 120.150 119.950 -0.281 0.000 2.074 17 F HA -0.136 4.390 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 1.272 59.069 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 -0.122 nan 8.300 nan 0.000 0.471 18 F N 0.625 120.450 119.950 -0.209 0.000 2.134 18 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 18 F C 2.629 178.079 175.800 -0.584 0.000 1.097 18 F CA 1.002 58.696 58.000 -0.510 0.000 1.264 18 F CB -1.038 37.822 39.000 -0.234 0.000 1.001 18 F HN 0.107 nan 8.300 nan 0.000 0.479 19 A N -0.561 122.262 122.820 0.006 0.000 1.933 19 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 19 A C 2.295 179.944 177.584 0.109 0.000 1.175 19 A CA 2.100 54.231 52.037 0.157 0.000 0.628 19 A CB -0.964 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 -0.642 115.024 115.700 -0.058 0.000 2.387 20 S HA -0.058 4.411 4.470 -0.001 0.000 0.226 20 S C 1.856 176.461 174.600 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 0.353 121.425 121.223 -0.253 0.000 2.046 21 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 21 L C 1.912 178.826 176.870 0.073 0.000 1.077 21 L CA 1.520 56.216 54.840 -0.240 0.000 0.747 21 L CB -0.291 41.421 42.059 -0.579 0.000 0.896 21 L HN 0.302 nan 8.230 nan 0.000 0.432 22 F N -1.557 118.518 119.950 0.208 0.000 2.113 22 F HA -0.292 4.235 4.527 -0.001 0.000 0.297 22 F C 2.475 178.586 175.800 0.518 0.000 1.103 22 F CA 1.236 59.482 58.000 0.409 0.000 1.248 22 F CB -0.573 38.642 39.000 0.357 0.000 0.999 22 F HN 0.105 nan 8.300 nan 0.000 0.475 23 Y N 0.894 121.451 120.300 0.428 0.000 2.114 23 Y HA -0.288 4.262 4.550 -0.001 0.000 0.282 23 Y C 2.253 178.301 175.900 0.247 0.000 1.165 23 Y CA 1.738 60.018 58.100 0.299 0.000 1.148 23 Y CB -0.650 37.949 38.460 0.233 0.000 0.972 23 Y HN -0.170 nan 8.280 nan 0.000 0.504 24 V N -0.241 119.896 119.914 0.373 0.000 2.379 24 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 24 V C 2.093 178.247 176.094 0.101 0.000 1.044 24 V CA 1.750 64.178 62.300 0.213 0.000 1.036 24 V CB -0.977 30.995 31.823 0.248 0.000 0.664 24 V HN 0.517 nan 8.190 nan 0.000 0.453 25 F N 0.781 120.742 119.950 0.018 0.000 2.069 25 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 25 F C 2.024 177.661 175.800 -0.271 0.000 1.113 25 F CA 1.988 59.910 58.000 -0.131 0.000 1.214 25 F CB -0.397 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 0.299 120.274 119.950 0.043 0.000 2.206 26 F HA 0.070 4.596 4.527 -0.001 0.000 0.298 26 F C 2.655 178.182 175.800 -0.455 0.000 1.090 26 F CA 1.150 59.040 58.000 -0.184 0.000 1.323 26 F CB -1.350 37.614 39.000 -0.060 0.000 1.028 26 F HN 0.052 nan 8.300 nan 0.000 0.492 27 G N 0.310 108.822 108.800 -0.479 0.000 2.433 27 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 27 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 27 G C 1.580 175.995 174.900 -0.808 0.000 1.186 27 G CA 0.796 45.124 45.100 -1.287 0.000 0.779 27 G HN 0.124 nan 8.290 nan 0.000 0.543 28 L N 1.604 122.618 121.223 -0.348 0.000 2.017 28 L HA 0.113 4.452 4.340 -0.001 0.000 0.208 28 L C 3.154 179.895 176.870 -0.214 0.000 1.073 28 L CA 1.772 56.524 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 -0.998 107.592 108.800 -0.351 0.000 2.469 29 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.219 29 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.219 29 G C 1.609 176.365 174.900 -0.241 0.000 1.150 29 G CA 0.977 45.852 45.100 -0.374 0.000 0.763 29 G HN 0.525 nan 8.290 nan 0.000 0.561 30 A N 0.200 122.874 122.820 -0.243 0.000 2.119 30 A HA 0.219 4.538 4.320 -0.001 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 -0.474 115.178 115.700 -0.081 0.000 2.528 31 S HA 0.196 4.665 4.470 -0.001 0.000 0.219 31 S C 0.321 174.987 174.600 0.111 0.000 0.985 31 S CA -0.307 57.918 58.200 0.041 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 3.135 124.379 121.223 0.034 0.000 2.514 32 L HA 0.198 4.538 4.340 -0.001 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 -0.328 41.718 42.059 -0.022 0.000 1.118 32 L HN 0.482 nan 8.230 nan 0.000 0.494 33 R N 1.061 121.618 120.500 0.095 0.000 4.143 33 R HA -0.118 4.222 4.340 -0.001 0.000 0.101 33 R C -1.076 175.334 176.300 0.185 0.000 0.245 33 R CA -0.379 55.786 56.100 0.108 0.000 0.576 33 R CB -1.181 29.177 30.300 0.096 0.000 1.018 33 R HN 0.440 nan 8.270 nan 0.000 0.548 34 W N 0.885 122.082 121.300 -0.172 0.000 3.440 34 W HA 0.669 5.328 4.660 -0.001 0.000 0.407 34 W C -0.863 175.259 176.519 -0.662 0.000 1.078 34 W CA 1.490 58.645 57.345 -0.315 0.000 1.240 34 W CB 0.510 29.871 29.460 -0.166 0.000 1.485 34 W HN 1.481 nan 8.180 nan 0.000 0.633 38 P HA -0.106 nan 4.420 nan 0.000 0.212 38 P C 2.538 179.864 177.300 0.042 0.000 1.178 38 P CA 1.989 65.136 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 -1.802 119.445 121.223 0.041 0.000 2.011 39 L HA -0.337 4.002 4.340 -0.001 0.000 0.225 39 L C 2.511 179.408 176.870 0.044 0.000 1.084 39 L CA 2.621 57.483 54.840 0.037 0.000 0.791 39 L CB -2.115 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 0.265 119.305 119.070 -0.049 0.000 2.267 40 H HA -0.144 4.412 4.556 -0.001 0.000 0.297 40 H C 2.086 177.369 175.328 -0.074 0.000 1.080 40 H CA 2.596 58.603 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 -0.160 0.000 2.255 41 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 41 V C 2.900 178.904 176.094 -0.150 0.000 1.051 41 V CA 2.007 64.155 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 -0.510 120.668 121.223 -0.075 0.000 1.990 42 L HA -0.314 4.026 4.340 -0.001 0.000 0.213 42 L C 2.764 179.607 176.870 -0.044 0.000 1.072 42 L CA 2.222 57.041 54.840 -0.035 0.000 0.755 42 L CB -0.411 41.642 42.059 -0.010 0.000 0.889 42 L HN 0.468 nan 8.230 nan 0.000 0.432 43 Q N -0.869 118.894 119.800 -0.061 0.000 2.084 43 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 43 Q C 2.116 178.061 176.000 -0.091 0.000 0.978 43 Q CA 1.954 57.719 55.803 -0.062 0.000 0.844 43 Q CB 0.105 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 0.583 120.407 119.914 -0.149 0.000 2.548 44 V HA -0.196 3.924 4.120 -0.001 0.000 0.249 44 V C 2.271 178.358 176.094 -0.011 0.000 1.055 44 V CA 1.485 63.723 62.300 -0.103 0.000 1.065 44 V CB -0.789 30.927 31.823 -0.179 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 -0.001 0.000 0.216 45 A C 2.215 179.775 177.584 -0.040 0.000 1.186 45 A CA 1.718 53.730 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 4.156 4.340 -0.001 0.000 0.207 46 L C 3.128 179.982 176.870 -0.026 0.000 1.078 46 L CA 0.962 55.818 54.840 0.027 0.000 0.749 46 L CB -0.560 41.520 42.059 0.035 0.000 0.901 46 L HN 0.457 nan 8.230 nan 0.000 0.433 47 A N 0.046 122.817 122.820 -0.081 0.000 1.865 47 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 47 A C 2.072 179.520 177.584 -0.227 0.000 1.191 47 A CA 1.678 53.617 52.037 -0.163 0.000 0.623 47 A CB -0.955 17.908 19.000 -0.229 0.000 0.826 47 A HN 0.289 nan 8.150 nan 0.000 0.444 48 F N 0.244 120.027 119.950 -0.279 0.000 2.102 48 F HA -0.057 4.469 4.527 -0.001 0.000 0.298 48 F C 2.704 178.380 175.800 -0.208 0.000 1.105 48 F CA 1.298 59.081 58.000 -0.362 0.000 1.239 48 F CB -0.712 37.906 39.000 -0.636 0.000 0.991 48 F HN 0.308 nan 8.300 nan 0.000 0.474 49 G N 0.105 108.911 108.800 0.010 0.000 2.446 49 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 49 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 49 G C 1.653 176.551 174.900 -0.003 0.000 1.168 49 G CA 0.931 46.057 45.100 0.045 0.000 0.771 49 G HN 0.311 nan 8.290 nan 0.000 0.551 50 L N 0.517 121.715 121.223 -0.042 0.000 2.291 50 L HA 0.072 4.412 4.340 -0.001 0.000 0.214 50 L C 3.331 180.151 176.870 -0.084 0.000 1.120 50 L CA 0.610 55.397 54.840 -0.088 0.000 0.799 50 L CB -0.373 41.634 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 4.093 4.320 -0.001 0.000 0.216 51 A C 2.201 179.848 177.584 0.104 0.000 1.190 51 A CA 1.574 53.578 52.037 -0.054 0.000 0.617 51 A CB -0.646 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 0.214 0.000 2.017 52 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 52 L C 2.687 179.644 176.870 0.145 0.000 1.073 52 L CA 2.296 57.306 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 -1.599 121.251 122.820 0.051 0.000 1.908 53 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 53 A C 2.268 179.841 177.584 -0.019 0.000 1.181 53 A CA 2.431 54.456 52.037 -0.020 0.000 0.627 53 A CB -1.264 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 0.467 114.999 114.554 -0.035 0.000 2.674 54 T HA -0.096 4.254 4.350 -0.001 0.000 0.265 54 T C 1.812 176.512 174.700 0.000 0.000 1.039 54 T CA 1.578 63.645 62.100 -0.055 0.000 1.150 54 T CB -0.414 68.379 68.868 -0.124 0.000 0.864 54 T HN 0.376 nan 8.240 nan 0.000 0.427 55 L N 0.800 122.059 121.223 0.060 0.000 2.131 55 L HA -0.052 4.287 4.340 -0.001 0.000 0.210 55 L C 2.591 179.537 176.870 0.126 0.000 1.092 55 L CA 0.658 55.574 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 -0.783 119.202 119.914 0.118 0.000 2.515 56 V HA -0.213 3.906 4.120 -0.001 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 31.528 31.823 0.142 0.000 0.675 56 V HN 0.464 nan 8.190 nan 0.000 0.461 57 Q N -0.177 119.644 119.800 0.035 0.000 2.083 57 Q HA -0.018 4.321 4.340 -0.001 0.000 0.198 57 Q C 2.472 178.484 176.000 0.020 0.000 0.969 57 Q CA 1.649 57.444 55.803 -0.014 0.000 0.838 57 Q CB -0.497 28.214 28.738 -0.045 0.000 0.900 57 Q HN 0.625 nan 8.270 nan 0.000 0.436 58 A N 0.776 123.636 122.820 0.067 0.000 1.902 58 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 58 A C 1.895 179.623 177.584 0.239 0.000 1.181 58 A CA 2.057 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 -4.608 115.431 119.914 0.208 0.000 3.329 59 V HA 0.472 4.592 4.120 -0.001 0.000 0.317 59 V C 1.449 177.621 176.094 0.130 0.000 1.495 59 V CA 0.617 62.998 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 1.810 110.738 108.800 0.214 0.000 2.448 60 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.219 60 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.219 60 G C 1.173 176.124 174.900 0.085 0.000 1.127 60 G CA 1.516 46.681 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 -0.001 0.000 0.273 61 H C 2.159 177.457 175.328 -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 0.640 121.013 120.570 -0.329 0.000 2.810 62 I HA -0.049 4.120 4.170 -0.001 0.000 0.262 62 I C 1.579 177.607 176.117 -0.148 0.000 1.131 62 I CA 0.975 62.100 61.300 -0.291 0.000 1.453 62 I CB 0.258 38.045 38.000 -0.356 0.000 1.161 62 I HN 0.414 nan 8.210 nan 0.000 0.444 63 S N -1.010 114.620 115.700 -0.116 0.000 2.687 63 S HA 0.370 4.840 4.470 -0.001 0.000 0.247 63 S C 1.343 175.923 174.600 -0.033 0.000 1.050 63 S CA 0.364 58.500 58.200 -0.106 0.000 1.063 63 S CB 1.209 64.237 63.200 -0.286 0.000 1.039 63 S HN 0.499 nan 8.310 nan 0.000 0.580 64 G N 1.504 110.315 108.800 0.019 0.000 2.175 64 G HA2 0.096 4.056 3.960 -0.001 0.000 0.244 64 G HA3 0.096 4.056 3.960 -0.001 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 1.900 nan 8.290 nan 0.000 0.527 65 A N -0.964 121.982 122.820 0.210 0.000 2.203 65 A HA -0.130 4.190 4.320 -0.001 0.000 0.279 65 A C 1.092 178.903 177.584 0.379 0.000 1.396 65 A CA 2.200 54.370 52.037 0.221 0.000 0.747 65 A CB -1.653 17.464 19.000 0.195 0.000 1.151 65 A HN 1.319 nan 8.150 nan 0.000 0.345 66 H N 0.106 119.259 119.070 0.139 0.000 2.317 66 H HA 0.116 4.672 4.556 -0.001 0.000 0.304 66 H C 1.823 177.195 175.328 0.074 0.000 1.067 66 H CA 1.135 57.297 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 0.918 120.912 119.914 0.134 0.000 3.473 67 V HA -0.287 3.833 4.120 -0.001 0.000 0.186 67 V C 0.147 176.192 176.094 -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 -1.585 117.148 118.700 0.056 0.000 2.600 68 N HA 0.290 5.029 4.740 -0.001 0.000 0.272 68 N C -1.918 173.656 175.510 0.106 0.000 1.095 68 N CA -1.205 51.865 53.050 0.035 0.000 0.993 68 N CB 2.573 41.094 38.487 0.057 0.000 1.603 68 N HN -0.165 nan 8.380 nan 0.000 0.526 69 P HA -0.063 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 1.790 64.946 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 -0.815 122.032 122.820 0.045 0.000 1.933 70 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 70 A C 2.333 179.994 177.584 0.130 0.000 1.175 70 A CA 1.661 53.755 52.037 0.094 0.000 0.628 70 A CB -1.686 17.322 19.000 0.013 0.000 0.814 70 A HN 0.033 nan 8.150 nan 0.000 0.444 71 V N -0.620 119.342 119.914 0.081 0.000 2.358 71 V HA -0.197 3.923 4.120 -0.001 0.000 0.246 71 V C 2.747 178.858 176.094 0.029 0.000 1.047 71 V CA 2.443 64.725 62.300 -0.029 0.000 1.035 71 V CB -1.043 30.759 31.823 -0.035 0.000 0.658 71 V HN 0.589 nan 8.190 nan 0.000 0.452 72 T N 0.165 114.867 114.554 0.247 0.000 2.746 72 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 72 T C 1.676 176.558 174.700 0.303 0.000 1.039 72 T CA 1.889 64.258 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 2.391 122.406 119.950 0.109 0.000 2.161 73 F HA -0.026 4.500 4.527 -0.001 0.000 0.300 73 F C 2.321 178.137 175.800 0.027 0.000 1.089 73 F CA 0.807 58.845 58.000 0.063 0.000 1.282 73 F CB -0.721 38.298 39.000 0.033 0.000 1.010 73 F HN 0.140 nan 8.300 nan 0.000 0.485 74 A N -0.012 122.702 122.820 -0.178 0.000 1.902 74 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 74 A C 2.030 179.517 177.584 -0.161 0.000 1.181 74 A CA 1.719 53.540 52.037 -0.359 0.000 0.623 74 A CB -1.518 17.253 19.000 -0.382 0.000 0.818 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 F N -0.862 119.095 119.950 0.012 0.000 2.407 75 F HA -0.012 4.515 4.527 -0.001 0.000 0.299 75 F C 1.884 177.640 175.800 -0.074 0.000 1.097 75 F CA 0.757 58.735 58.000 -0.036 0.000 1.422 75 F CB -0.365 38.587 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 0.052 0.000 2.007 76 L HA -0.080 4.260 4.340 -0.001 0.000 0.205 76 L C 2.479 179.298 176.870 -0.084 0.000 1.073 76 L CA 1.762 56.596 54.840 -0.010 0.000 0.744 76 L CB -1.070 40.993 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 0.028 4.148 4.120 -0.001 0.000 0.260 77 V C 1.989 177.995 176.094 -0.147 0.000 1.099 77 V CA 1.427 63.581 62.300 -0.243 0.000 1.122 77 V CB -1.791 29.758 31.823 -0.456 0.000 0.708 77 V HN 0.472 nan 8.190 nan 0.000 0.490 78 G N -0.826 107.927 108.800 -0.079 0.000 2.985 78 G HA2 0.145 4.104 3.960 -0.001 0.000 0.209 78 G HA3 0.145 4.104 3.960 -0.001 0.000 0.209 78 G C 0.713 175.624 174.900 0.018 0.000 1.165 78 G CA 0.472 45.577 45.100 0.008 0.000 0.776 78 G HN 0.751 nan 8.290 nan 0.000 0.541 79 S N -0.639 115.067 115.700 0.011 0.000 3.628 79 S HA -0.199 4.270 4.470 -0.001 0.000 0.373 79 S C 1.083 175.688 174.600 0.009 0.000 0.968 79 S CA 1.035 59.244 58.200 0.015 0.000 1.215 79 S CB -1.413 61.804 63.200 0.027 0.000 0.912 79 S HN 0.742 nan 8.310 nan 0.000 0.495 80 Q N -0.848 118.963 119.800 0.019 0.000 2.189 80 Q HA 0.341 4.681 4.340 -0.001 0.000 0.223 80 Q C 0.568 176.525 176.000 -0.072 0.000 0.828 80 Q CA 0.390 56.177 55.803 -0.026 0.000 0.967 80 Q CB 0.555 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 -1.680 117.892 119.600 -0.047 0.000 2.622 81 M HA 0.561 5.041 4.480 -0.001 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 1.891 34.396 32.600 -0.158 0.000 1.720 81 M HN -0.100 nan 8.290 nan 0.000 0.465 82 S N 0.700 116.357 115.700 -0.072 0.000 2.632 82 S HA 0.345 4.814 4.470 -0.001 0.000 0.267 82 S C 0.595 175.176 174.600 -0.031 0.000 1.276 82 S CA -0.754 57.420 58.200 -0.042 0.000 0.998 82 S CB 1.373 64.547 63.200 -0.044 0.000 0.953 82 S HN 0.818 nan 8.310 nan 0.000 0.547 83 L N 1.135 122.353 121.223 -0.007 0.000 2.201 83 L HA 0.095 4.434 4.340 -0.001 0.000 0.212 83 L C 2.012 178.892 176.870 0.017 0.000 1.105 83 L CA 1.339 56.188 54.840 0.015 0.000 0.775 83 L CB -0.950 41.124 42.059 0.025 0.000 0.913 83 L HN 0.864 nan 8.230 nan 0.000 0.440 84 L N -0.812 120.414 121.223 0.006 0.000 2.072 84 L HA -0.124 4.215 4.340 -0.001 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 -0.582 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 -0.653 119.870 120.500 0.038 0.000 2.066 85 R HA -0.104 4.236 4.340 -0.001 0.000 0.232 85 R C 2.220 178.404 176.300 -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 -0.190 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 -0.147 0.000 1.873 86 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 86 A C 2.139 179.766 177.584 0.072 0.000 1.193 86 A CA 1.729 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 3.825 4.170 -0.001 0.000 0.243 87 I C 2.571 178.753 176.117 0.107 0.000 1.085 87 I CA 1.385 62.741 61.300 0.094 0.000 1.347 87 I CB -0.656 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 4.279 4.460 -0.001 0.000 0.277 88 C C 2.757 177.830 174.990 0.138 0.000 1.262 88 C CA 0.326 59.399 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 4.314 4.550 -0.001 0.000 0.280 89 Y C 2.627 178.535 175.900 0.012 0.000 1.163 89 Y CA 1.619 59.677 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 -1.470 118.270 119.600 0.233 0.000 2.213 90 M HA -0.205 4.275 4.480 -0.001 0.000 0.263 90 M C 2.037 178.418 176.300 0.135 0.000 1.062 90 M CA 1.190 56.595 55.300 0.174 0.000 1.105 90 M CB -0.524 32.183 32.600 0.177 0.000 1.385 90 M HN 0.060 nan 8.290 nan 0.000 0.417 91 V N 0.190 120.177 119.914 0.121 0.000 2.307 91 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 91 V C 2.612 178.777 176.094 0.118 0.000 1.045 91 V CA 1.964 64.328 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 -0.740 122.139 122.820 0.099 0.000 1.933 92 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 92 A C 2.146 179.815 177.584 0.141 0.000 1.175 92 A CA 1.858 53.975 52.037 0.133 0.000 0.628 92 A CB -0.431 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 -0.491 119.354 119.800 0.075 0.000 2.119 93 Q HA -0.006 4.334 4.340 -0.001 0.000 0.201 93 Q C 1.991 178.048 176.000 0.094 0.000 0.972 93 Q CA 1.258 57.090 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 -0.377 120.931 121.223 0.141 0.000 2.072 94 L HA -0.157 4.183 4.340 -0.001 0.000 0.205 94 L C 1.959 178.981 176.870 0.253 0.000 1.079 94 L CA 0.477 55.442 54.840 0.208 0.000 0.752 94 L CB -0.221 41.925 42.059 0.146 0.000 0.906 94 L HN 0.223 nan 8.230 nan 0.000 0.436 95 L N -0.079 121.285 121.223 0.235 0.000 2.056 95 L HA -0.045 4.294 4.340 -0.001 0.000 0.207 95 L C 2.608 179.612 176.870 0.223 0.000 1.078 95 L CA 1.911 56.924 54.840 0.287 0.000 0.749 95 L CB -1.482 40.776 42.059 0.330 0.000 0.901 95 L HN 0.167 nan 8.230 nan 0.000 0.433 96 G N -1.037 107.768 108.800 0.009 0.000 2.446 96 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 96 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 96 G C 1.709 176.464 174.900 -0.241 0.000 1.168 96 G CA 0.972 45.695 45.100 -0.628 0.000 0.771 96 G HN 0.499 nan 8.290 nan 0.000 0.551 97 A N 0.211 123.020 122.820 -0.018 0.000 1.851 97 A HA -0.004 4.316 4.320 -0.001 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 -0.942 18.174 19.000 0.193 0.000 0.831 97 A HN 0.311 nan 8.150 nan 0.000 0.444 98 V N -0.030 119.973 119.914 0.148 0.000 2.324 98 V HA -0.318 3.802 4.120 -0.001 0.000 0.250 98 V C 3.050 179.195 176.094 0.085 0.000 1.060 98 V CA 2.193 64.566 62.300 0.120 0.000 1.042 98 V CB -1.336 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 0.351 123.214 122.820 0.072 0.000 1.902 99 A HA -0.089 4.231 4.320 -0.001 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 0.060 0.000 0.623 99 A CB -1.229 17.798 19.000 0.044 0.000 0.818 99 A HN 0.537 nan 8.150 nan 0.000 0.443 100 G N -0.562 108.260 108.800 0.036 0.000 2.418 100 G HA2 0.009 3.968 3.960 -0.001 0.000 0.217 100 G HA3 0.009 3.968 3.960 -0.001 0.000 0.217 100 G C 1.728 176.759 174.900 0.218 0.000 1.158 100 G CA 1.423 46.608 45.100 0.141 0.000 0.771 100 G HN 0.805 nan 8.290 nan 0.000 0.545 101 A N 1.026 123.927 122.820 0.135 0.000 1.930 101 A HA 0.330 4.649 4.320 -0.001 0.000 0.217 101 A C 2.784 180.445 177.584 0.129 0.000 1.175 101 A CA 2.090 54.190 52.037 0.105 0.000 0.627 101 A CB -0.666 18.369 19.000 0.057 0.000 0.815 101 A HN 0.709 nan 8.150 nan 0.000 0.443 102 A N -0.399 122.488 122.820 0.112 0.000 1.858 102 A HA -0.022 4.297 4.320 -0.001 0.000 0.216 102 A C 2.187 179.881 177.584 0.184 0.000 1.190 102 A CA 1.821 53.923 52.037 0.108 0.000 0.617 102 A CB -1.068 17.975 19.000 0.071 0.000 0.827 102 A HN 0.433 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 -0.001 0.000 0.251 103 V C 2.455 178.752 176.094 0.338 0.000 1.064 103 V CA 1.708 64.134 62.300 0.211 0.000 1.066 103 V CB -0.779 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 -0.674 120.771 121.223 0.369 0.000 2.056 104 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 104 L C 2.447 179.368 176.870 0.084 0.000 1.078 104 L CA 2.359 57.281 54.840 0.138 0.000 0.749 104 L CB -0.615 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 1.154 121.466 120.300 0.021 0.000 2.181 105 Y HA -0.256 4.293 4.550 -0.001 0.000 0.288 105 Y C 2.981 178.892 175.900 0.018 0.000 1.146 105 Y CA 2.003 60.105 58.100 0.003 0.000 1.164 105 Y CB -0.280 38.183 38.460 0.005 0.000 0.982 105 Y HN 0.417 nan 8.280 nan 0.000 0.515 106 S N -1.444 114.397 115.700 0.235 0.000 2.447 106 S HA -0.096 4.373 4.470 -0.001 0.000 0.233 106 S C 1.480 176.104 174.600 0.040 0.000 1.006 106 S CA 1.303 59.592 58.200 0.148 0.000 0.957 106 S CB -0.694 62.607 63.200 0.168 0.000 0.773 106 S HN 0.182 nan 8.310 nan 0.000 0.507 107 V N 0.793 120.731 119.914 0.040 0.000 3.528 107 V HA 0.274 4.393 4.120 -0.001 0.000 0.294 107 V C 0.914 176.981 176.094 -0.045 0.000 1.404 107 V CA 0.501 62.813 62.300 0.020 0.000 1.065 107 V CB 0.143 32.021 31.823 0.091 0.000 0.904 107 V HN 0.581 nan 8.190 nan 0.000 0.435 108 T N 2.081 116.569 114.554 -0.110 0.000 2.829 108 T HA 0.454 4.803 4.350 -0.001 0.000 0.282 108 T C -2.803 171.790 174.700 -0.178 0.000 0.990 108 T CA -1.913 60.100 62.100 -0.146 0.000 1.028 108 T CB 1.662 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 0.306 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 -1.121 61.909 63.100 -0.117 0.000 0.771 109 P CB 0.079 31.733 31.700 -0.076 0.000 0.864 110 P HA -0.011 nan 4.420 nan 0.000 0.280 110 P C 0.588 177.841 177.300 -0.079 0.000 1.278 110 P CA 0.681 63.707 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 -2.126 120.658 122.820 -0.060 0.000 3.275 111 A HA -0.257 4.062 4.320 -0.001 0.000 0.241 111 A C 1.550 179.107 177.584 -0.046 0.000 0.607 111 A CA 2.182 54.190 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 0.062 119.944 119.914 -0.054 0.000 3.307 112 V HA -0.012 4.108 4.120 -0.001 0.000 0.253 112 V C 2.220 178.286 176.094 -0.047 0.000 1.149 112 V CA 1.566 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 -0.001 0.000 0.238 113 R C 1.817 178.109 176.300 -0.013 0.000 1.136 113 R CA 1.081 57.144 56.100 -0.061 0.000 0.959 113 R CB -0.570 29.672 30.300 -0.098 0.000 0.856 113 R HN 0.588 nan 8.270 nan 0.000 0.437 114 G N 1.319 110.113 108.800 -0.010 0.000 2.611 114 G HA2 -0.431 3.529 3.960 -0.001 0.000 0.301 114 G HA3 -0.431 3.529 3.960 -0.001 0.000 0.301 114 G C 0.078 174.988 174.900 0.017 0.000 1.233 114 G CA 0.721 45.823 45.100 0.003 0.000 0.993 114 G HN 0.587 nan 8.290 nan 0.000 0.553 115 N N 0.780 119.492 118.700 0.020 0.000 2.273 115 N HA 0.449 5.189 4.740 -0.001 0.000 0.231 115 N C 0.930 176.445 175.510 0.009 0.000 1.134 115 N CA 0.556 53.614 53.050 0.012 0.000 0.856 115 N CB 0.216 38.705 38.487 0.004 0.000 1.068 115 N HN 1.236 nan 8.380 nan 0.000 0.510 116 L N -0.799 120.438 121.223 0.024 0.000 3.634 116 L HA -0.315 4.025 4.340 -0.001 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 0.493 nan 8.230 nan 0.000 0.904 117 A N -1.162 121.676 122.820 0.030 0.000 2.791 117 A HA -0.207 4.112 4.320 -0.001 0.000 0.292 117 A C 0.287 177.879 177.584 0.014 0.000 1.487 117 A CA 0.993 53.060 52.037 0.050 0.000 0.760 117 A CB -1.361 17.685 19.000 0.077 0.000 1.031 117 A HN 0.674 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 4.567 4.340 -0.001 0.000 0.273 118 L C 0.520 177.326 176.870 -0.107 0.000 1.195 118 L CA 0.146 54.943 54.840 -0.072 0.000 0.882 118 L CB 0.215 42.231 42.059 -0.072 0.000 1.133 118 L HN 0.469 nan 8.230 nan 0.000 0.483 119 N N 3.221 121.764 118.700 -0.263 0.000 2.447 119 N HA 0.096 4.835 4.740 -0.001 0.000 0.263 119 N C -0.595 174.779 175.510 -0.226 0.000 1.226 119 N CA 0.313 53.082 53.050 -0.469 0.000 0.906 119 N CB 0.489 38.193 38.487 -1.305 0.000 1.060 119 N HN 0.660 nan 8.380 nan 0.000 0.468 120 T N 2.608 117.181 114.554 0.031 0.000 2.909 120 T HA 0.362 4.711 4.350 -0.001 0.000 0.299 120 T C -0.092 174.773 174.700 0.274 0.000 1.073 120 T CA -0.719 61.499 62.100 0.196 0.000 0.999 120 T CB 1.540 70.488 68.868 0.133 0.000 1.098 120 T HN 0.058 nan 8.240 nan 0.000 0.477 121 L N 2.225 123.614 121.223 0.276 0.000 2.418 121 L HA 0.391 4.730 4.340 -0.001 0.000 0.265 121 L C 0.530 177.524 176.870 0.207 0.000 1.143 121 L CA -0.291 54.692 54.840 0.238 0.000 0.809 121 L CB 0.080 42.253 42.059 0.190 0.000 1.124 121 L HN 0.765 nan 8.230 nan 0.000 0.456 122 H N 3.328 122.453 119.070 0.092 0.000 2.646 122 H HA 0.192 4.748 4.556 -0.001 0.000 0.325 122 H C -1.677 173.679 175.328 0.047 0.000 1.075 122 H CA -1.168 54.909 56.048 0.047 0.000 1.421 122 H CB 1.125 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 2.165 65.127 63.100 -0.230 0.000 0.857 123 P CB 0.149 31.680 31.700 -0.281 0.000 0.787 124 G N -1.755 106.918 108.800 -0.211 0.000 3.088 124 G HA2 0.159 4.119 3.960 -0.001 0.000 0.212 124 G HA3 0.159 4.119 3.960 -0.001 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 -0.003 0.000 0.779 124 G HN 0.164 nan 8.290 nan 0.000 0.540 125 V N 1.709 121.696 119.914 0.122 0.000 2.357 125 V HA 0.406 4.526 4.120 -0.001 0.000 0.284 125 V C 0.605 176.766 176.094 0.111 0.000 1.018 125 V CA -1.030 61.361 62.300 0.151 0.000 0.841 125 V CB 1.157 33.113 31.823 0.222 0.000 0.991 125 V HN 0.349 nan 8.190 nan 0.000 0.437 126 S N 4.140 119.896 115.700 0.093 0.000 2.584 126 S HA 0.165 4.634 4.470 -0.001 0.000 0.270 126 S C 1.435 176.086 174.600 0.084 0.000 1.346 126 S CA 0.091 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 1.215 nan 8.310 nan 0.000 0.542 127 V N 0.668 120.630 119.914 0.081 0.000 2.759 127 V HA 0.144 4.264 4.120 -0.001 0.000 0.256 127 V C 2.068 178.221 176.094 0.099 0.000 1.080 127 V CA 1.870 64.226 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 -0.352 108.500 108.800 0.088 0.000 2.404 128 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.215 128 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.215 128 G C 1.512 176.454 174.900 0.070 0.000 1.174 128 G CA 0.866 46.018 45.100 0.087 0.000 0.780 128 G HN 0.581 nan 8.290 nan 0.000 0.537 129 Q N 0.198 120.038 119.800 0.067 0.000 2.119 129 Q HA 0.061 4.401 4.340 -0.001 0.000 0.201 129 Q C 2.944 178.976 176.000 0.054 0.000 0.972 129 Q CA 1.072 56.910 55.803 0.058 0.000 0.847 129 Q CB -0.209 28.580 28.738 0.086 0.000 0.903 129 Q HN 0.473 nan 8.270 nan 0.000 0.433 130 A N 0.424 123.285 122.820 0.070 0.000 1.969 130 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 130 A C 2.167 179.744 177.584 -0.012 0.000 1.169 130 A CA 1.625 53.690 52.037 0.047 0.000 0.635 130 A CB -0.590 18.435 19.000 0.041 0.000 0.810 130 A HN 0.267 nan 8.150 nan 0.000 0.445 131 T N 0.124 114.680 114.554 0.004 0.000 2.857 131 T HA 0.013 4.362 4.350 -0.001 0.000 0.266 131 T C 1.722 176.433 174.700 0.017 0.000 1.048 131 T CA 1.261 63.352 62.100 -0.014 0.000 1.139 131 T CB -0.308 68.590 68.868 0.051 0.000 0.874 131 T HN 0.435 nan 8.240 nan 0.000 0.455 132 I N 0.708 121.303 120.570 0.041 0.000 2.439 132 I HA -0.104 4.066 4.170 -0.001 0.000 0.251 132 I C 2.358 178.517 176.117 0.070 0.000 1.139 132 I CA 0.654 61.998 61.300 0.074 0.000 1.438 132 I CB -0.316 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 0.577 120.489 119.914 -0.003 0.000 2.270 133 V HA -0.230 3.889 4.120 -0.001 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 -0.001 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 -0.269 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 -0.053 120.556 120.570 0.065 0.000 2.142 135 I HA -0.273 3.897 4.170 -0.001 0.000 0.240 135 I C 2.177 178.341 176.117 0.079 0.000 1.078 135 I CA 1.002 62.340 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 0.956 120.865 119.950 -0.069 0.000 2.126 136 F HA -0.228 4.299 4.527 -0.001 0.000 0.299 136 F C 2.337 178.087 175.800 -0.083 0.000 1.096 136 F CA 1.476 59.419 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 -0.038 nan 8.300 nan 0.000 0.479 137 L N -0.963 120.334 121.223 0.123 0.000 1.989 137 L HA -0.267 4.073 4.340 -0.001 0.000 0.211 137 L C 2.295 179.203 176.870 0.062 0.000 1.071 137 L CA 2.002 56.880 54.840 0.063 0.000 0.749 137 L CB -1.487 40.597 42.059 0.042 0.000 0.890 137 L HN 0.101 nan 8.230 nan 0.000 0.431 138 T N 0.237 114.821 114.554 0.050 0.000 2.915 138 T HA -0.116 4.234 4.350 -0.001 0.000 0.269 138 T C 1.784 176.512 174.700 0.047 0.000 1.071 138 T CA 0.834 62.990 62.100 0.095 0.000 1.132 138 T CB -0.163 68.732 68.868 0.044 0.000 0.878 138 T HN 0.102 nan 8.240 nan 0.000 0.479 139 L N 2.451 123.645 121.223 -0.048 0.000 2.005 139 L HA -0.110 4.230 4.340 -0.001 0.000 0.207 139 L C 2.423 179.216 176.870 -0.127 0.000 1.072 139 L CA 1.998 56.749 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 -1.513 118.248 119.800 -0.065 0.000 2.167 140 Q HA -0.218 4.122 4.340 -0.001 0.000 0.202 140 Q C 2.029 178.051 176.000 0.037 0.000 0.970 140 Q CA 2.014 57.800 55.803 -0.029 0.000 0.855 140 Q CB -1.345 27.395 28.738 0.003 0.000 0.911 140 Q HN 0.452 nan 8.270 nan 0.000 0.438 141 F N 1.078 120.976 119.950 -0.087 0.000 2.084 141 F HA -0.083 4.443 4.527 -0.001 0.000 0.296 141 F C 1.875 177.595 175.800 -0.133 0.000 1.111 141 F CA 1.075 59.032 58.000 -0.072 0.000 1.224 141 F CB -0.466 38.508 39.000 -0.043 0.000 0.991 141 F HN -0.017 nan 8.300 nan 0.000 0.471 142 V N 0.328 120.056 119.914 -0.310 0.000 2.427 142 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 142 V C 2.386 178.185 176.094 -0.491 0.000 1.051 142 V CA 1.517 63.507 62.300 -0.517 0.000 1.048 142 V CB -0.758 30.775 31.823 -0.483 0.000 0.666 142 V HN 0.388 nan 8.190 nan 0.000 0.456 143 L N -0.154 120.850 121.223 -0.365 0.000 2.042 143 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 143 L C 2.435 179.150 176.870 -0.259 0.000 1.076 143 L CA 2.280 56.938 54.840 -0.304 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 4.378 4.460 -0.001 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 26.833 27.740 -0.051 0.000 1.987 144 C HN 0.579 nan 8.230 nan 0.000 0.492 145 I N -0.290 120.044 120.570 -0.393 0.000 2.163 145 I HA -0.150 4.019 4.170 -0.001 0.000 0.240 145 I C 2.373 178.209 176.117 -0.469 0.000 1.081 145 I CA 1.872 62.837 61.300 -0.557 0.000 1.353 145 I CB -0.627 36.906 38.000 -0.779 0.000 1.054 145 I HN 0.273 nan 8.210 nan 0.000 0.407 146 F N 0.885 120.425 119.950 -0.685 0.000 2.069 146 F HA -0.302 4.225 4.527 -0.001 0.000 0.298 146 F C 2.699 178.091 175.800 -0.681 0.000 1.113 146 F CA 1.292 58.884 58.000 -0.680 0.000 1.214 146 F CB -0.437 38.033 39.000 -0.883 0.000 0.978 146 F HN 0.040 nan 8.300 nan 0.000 0.474 147 A N 0.006 122.474 122.820 -0.587 0.000 1.883 147 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 147 A C 2.146 179.728 177.584 -0.004 0.000 1.186 147 A CA 2.480 54.341 52.037 -0.295 0.000 0.624 147 A CB -1.481 17.472 19.000 -0.078 0.000 0.822 147 A HN 0.460 nan 8.150 nan 0.000 0.444 148 T N -4.762 109.802 114.554 0.016 0.000 3.055 148 T HA -0.033 4.316 4.350 -0.001 0.000 0.265 148 T C 1.563 176.414 174.700 0.252 0.000 1.111 148 T CA 1.131 63.312 62.100 0.134 0.000 1.118 148 T CB -0.377 68.580 68.868 0.147 0.000 0.909 148 T HN 0.378 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 4.862 4.550 -0.001 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 -0.440 37.992 38.460 -0.048 0.000 1.042 149 Y HN 0.224 nan 8.280 nan 0.000 0.547 150 D N 1.924 122.402 120.400 0.130 0.000 2.426 150 D HA -0.083 4.556 4.640 -0.001 0.000 0.261 150 D C 1.353 177.711 176.300 0.097 0.000 1.245 150 D CA 0.222 54.286 54.000 0.107 0.000 0.917 150 D CB 0.628 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 4.521 124.750 120.200 0.048 0.000 2.268 151 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 151 E C 0.988 177.630 176.600 0.069 0.000 0.995 151 E CA 0.700 57.123 56.400 0.038 0.000 0.836 151 E CB -0.240 29.464 29.700 0.005 0.000 0.763 151 E HN 0.516 nan 8.360 nan 0.000 0.491 152 R N 1.131 121.686 120.500 0.093 0.000 2.339 152 R HA 0.008 4.348 4.340 -0.001 0.000 0.199 152 R C 0.405 176.850 176.300 0.241 0.000 1.018 152 R CA 0.529 56.722 56.100 0.155 0.000 1.036 152 R CB -0.219 30.161 30.300 0.135 0.000 0.899 152 R HN 0.210 nan 8.270 nan 0.000 0.473 153 R N -1.146 119.475 120.500 0.201 0.000 2.817 153 R HA 0.315 4.654 4.340 -0.001 0.000 0.268 153 R C -1.127 175.239 176.300 0.111 0.000 1.027 153 R CA -1.284 54.922 56.100 0.178 0.000 0.928 153 R CB -0.064 30.381 30.300 0.241 0.000 1.228 153 R HN -0.198 nan 8.270 nan 0.000 0.469 154 N N -1.158 117.593 118.700 0.086 0.000 3.969 154 N HA -0.128 4.612 4.740 -0.001 0.000 0.317 154 N C 0.160 175.697 175.510 0.046 0.000 2.050 154 N CA 1.704 54.790 53.050 0.060 0.000 3.211 154 N CB -0.033 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 0.532 109.352 108.800 0.035 0.000 3.519 155 G HA2 0.155 4.115 3.960 -0.001 0.000 0.269 155 G HA3 0.155 4.115 3.960 -0.001 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 0.004 120.522 120.500 0.029 0.000 2.659 156 R HA 0.394 4.733 4.340 -0.001 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 0.233 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 -0.303 120.943 121.223 0.039 0.000 2.109 157 L HA 0.066 4.406 4.340 -0.001 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 -0.342 108.477 108.800 0.032 0.000 2.498 158 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.245 158 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.245 158 G C -0.071 174.841 174.900 0.020 0.000 1.204 158 G CA -0.059 45.058 45.100 0.028 0.000 0.933 158 G HN 0.261 nan 8.290 nan 0.000 0.574 159 S N 0.333 116.044 115.700 0.018 0.000 2.439 159 S HA 0.429 4.898 4.470 -0.001 0.000 0.282 159 S C 1.772 176.384 174.600 0.019 0.000 1.170 159 S CA 0.542 58.743 58.200 0.002 0.000 1.054 159 S CB 0.953 64.142 63.200 -0.018 0.000 0.956 159 S HN 2.076 nan 8.310 nan 0.000 0.490 160 V N 4.420 124.349 119.914 0.025 0.000 2.667 160 V HA 0.096 4.216 4.120 -0.001 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 -1.561 30.313 31.823 0.085 0.000 0.692 160 V HN 0.875 nan 8.190 nan 0.000 0.468 161 A N 0.607 123.448 122.820 0.035 0.000 1.883 161 A HA -0.097 4.223 4.320 -0.001 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 -0.701 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 -1.054 120.121 121.223 -0.080 0.000 2.093 162 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 162 L C 3.057 179.829 176.870 -0.163 0.000 1.085 162 L CA 1.101 55.797 54.840 -0.241 0.000 0.755 162 L CB -0.525 41.382 42.059 -0.252 0.000 0.904 162 L HN 0.477 nan 8.230 nan 0.000 0.435 163 A N -0.489 122.345 122.820 0.023 0.000 1.883 163 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 163 A C 2.215 179.890 177.584 0.152 0.000 1.186 163 A CA 2.093 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 0.262 nan 8.150 nan 0.000 0.444 164 V N -0.178 119.813 119.914 0.129 0.000 2.358 164 V HA -0.159 3.961 4.120 -0.001 0.000 0.246 164 V C 2.811 179.077 176.094 0.286 0.000 1.047 164 V CA 1.917 64.328 62.300 0.185 0.000 1.035 164 V CB -1.424 30.482 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 3.709 3.960 -0.001 0.000 0.217 165 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 165 G C 1.399 176.384 174.900 0.142 0.000 1.168 165 G CA 0.804 45.955 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 2.365 166 F HA 0.021 4.548 4.527 -0.001 0.000 0.300 166 F C 2.936 178.803 175.800 0.112 0.000 1.090 166 F CA 0.697 58.752 58.000 0.091 0.000 1.408 166 F CB -0.639 38.404 39.000 0.072 0.000 1.060 166 F HN 0.232 nan 8.300 nan 0.000 0.534 167 S N -0.002 115.906 115.700 0.346 0.000 2.368 167 S HA -0.144 4.326 4.470 -0.001 0.000 0.224 167 S C 2.145 176.896 174.600 0.251 0.000 1.029 167 S CA 0.825 59.212 58.200 0.311 0.000 0.988 167 S CB -0.450 62.985 63.200 0.392 0.000 0.838 167 S HN 0.269 nan 8.310 nan 0.000 0.462 168 L N 1.566 122.910 121.223 0.202 0.000 2.093 168 L HA 0.008 4.347 4.340 -0.001 0.000 0.208 168 L C 2.390 179.309 176.870 0.082 0.000 1.085 168 L CA 2.141 56.950 54.840 -0.051 0.000 0.755 168 L CB -1.257 40.753 42.059 -0.082 0.000 0.904 168 L HN 0.268 nan 8.230 nan 0.000 0.435 169 T N 0.231 114.862 114.554 0.129 0.000 2.746 169 T HA -0.149 4.200 4.350 -0.001 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 -0.369 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 1.453 122.770 121.223 0.156 0.000 2.083 170 L HA -0.029 4.311 4.340 -0.001 0.000 0.209 170 L C 2.514 179.480 176.870 0.160 0.000 1.083 170 L CA 2.185 57.107 54.840 0.136 0.000 0.752 170 L CB -1.580 40.548 42.059 0.116 0.000 0.899 170 L HN 0.372 nan 8.230 nan 0.000 0.433 171 G N -1.408 107.482 108.800 0.150 0.000 2.422 171 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.218 171 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.218 171 G C 1.196 176.163 174.900 0.111 0.000 1.146 171 G CA 0.938 46.109 45.100 0.119 0.000 0.769 171 G HN 0.525 nan 8.290 nan 0.000 0.547 172 H N -0.091 118.967 119.070 -0.021 0.000 2.372 172 H HA 0.208 4.763 4.556 -0.001 0.000 0.301 172 H C 2.631 177.926 175.328 -0.054 0.000 1.065 172 H CA 0.592 56.597 56.048 -0.071 0.000 1.364 172 H CB -0.229 29.469 29.762 -0.108 0.000 1.406 172 H HN 0.203 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 4.132 4.340 -0.001 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 0.275 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 4.669 4.527 -0.001 0.000 0.287 174 F C 2.247 178.163 175.800 0.193 0.000 1.067 174 F CA 1.098 59.181 58.000 0.140 0.000 1.304 174 F CB -0.577 38.466 39.000 0.073 0.000 1.087 174 F HN -0.115 nan 8.300 nan 0.000 0.513 175 G N 0.850 109.684 108.800 0.055 0.000 2.408 175 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 175 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 175 G C 1.658 176.518 174.900 -0.066 0.000 1.150 175 G CA 0.926 46.003 45.100 -0.038 0.000 0.776 175 G HN 0.385 nan 8.290 nan 0.000 0.542 176 M N -0.482 119.000 119.600 -0.197 0.000 2.146 176 M HA -0.193 4.287 4.480 -0.001 0.000 0.256 176 M C 2.294 178.475 176.300 -0.199 0.000 1.075 176 M CA 1.519 56.676 55.300 -0.238 0.000 1.082 176 M CB -0.508 31.894 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 4.316 4.550 -0.001 0.000 0.292 177 Y C 1.849 177.481 175.900 -0.447 0.000 1.136 177 Y CA 0.946 58.834 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 -1.202 119.031 120.300 -0.110 0.000 2.239 178 Y HA -0.079 4.471 4.550 -0.001 0.000 0.293 178 Y C 2.329 178.259 175.900 0.051 0.000 1.126 178 Y CA 1.319 59.383 58.100 -0.060 0.000 1.128 178 Y CB -0.287 38.105 38.460 -0.113 0.000 1.066 178 Y HN -0.019 nan 8.280 nan 0.000 0.516 179 T N -4.363 110.330 114.554 0.232 0.000 3.111 179 T HA 0.450 4.799 4.350 -0.001 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 0.359 69.409 68.868 0.303 0.000 1.132 179 T HN 0.515 nan 8.240 nan 0.000 0.531 180 G N 1.585 110.413 108.800 0.046 0.000 2.212 180 G HA2 0.107 4.067 3.960 -0.001 0.000 0.266 180 G HA3 0.107 4.067 3.960 -0.001 0.000 0.266 180 G C 0.548 175.324 174.900 -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 -1.840 120.876 122.820 -0.174 0.000 1.641 181 A HA 0.374 4.694 4.320 -0.001 0.000 0.211 181 A C 1.930 179.276 177.584 -0.398 0.000 1.300 181 A CA 1.633 53.452 52.037 -0.364 0.000 0.653 181 A CB -1.274 17.225 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 0.296 4.256 3.960 -0.001 0.000 0.212 182 G HA3 0.296 4.256 3.960 -0.001 0.000 0.212 182 G C 1.108 175.920 174.900 -0.147 0.000 1.206 182 G CA 0.774 45.803 45.100 -0.118 0.000 0.822 182 G HN 1.696 nan 8.290 nan 0.000 0.550 183 M N -0.436 119.107 119.600 -0.095 0.000 2.811 183 M HA -0.191 4.288 4.480 -0.001 0.000 0.164 183 M C -0.114 176.140 176.300 -0.077 0.000 0.665 183 M CA 0.990 56.224 55.300 -0.111 0.000 0.594 183 M CB -1.292 31.167 32.600 -0.235 0.000 2.167 183 M HN 0.402 nan 8.290 nan 0.000 0.367 184 N N -1.387 117.262 118.700 -0.085 0.000 2.812 184 N HA 0.264 5.003 4.740 -0.001 0.000 0.262 184 N C -2.503 172.891 175.510 -0.192 0.000 1.241 184 N CA -1.164 51.833 53.050 -0.088 0.000 0.854 184 N CB 1.471 39.968 38.487 0.017 0.000 1.506 184 N HN -0.308 nan 8.380 nan 0.000 0.576 185 P HA -0.133 nan 4.420 nan 0.000 0.216 185 P C 1.057 178.067 177.300 -0.483 0.000 1.157 185 P CA 1.978 64.515 63.100 -0.938 0.000 0.880 185 P CB 0.361 31.073 31.700 -1.646 0.000 0.791 186 A N -0.091 122.597 122.820 -0.220 0.000 1.902 186 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 186 A C 2.410 180.110 177.584 0.193 0.000 1.181 186 A CA 1.541 53.627 52.037 0.083 0.000 0.623 186 A CB -1.143 17.902 19.000 0.076 0.000 0.818 186 A HN 0.012 nan 8.150 nan 0.000 0.443 187 R N 0.158 120.750 120.500 0.153 0.000 2.115 187 R HA -0.057 4.282 4.340 -0.001 0.000 0.230 187 R C 1.877 178.262 176.300 0.142 0.000 1.111 187 R CA 1.907 58.146 56.100 0.232 0.000 0.976 187 R CB -0.530 29.982 30.300 0.353 0.000 0.870 187 R HN 0.461 nan 8.270 nan 0.000 0.445 188 S N 0.456 116.207 115.700 0.085 0.000 2.377 188 S HA -0.055 4.415 4.470 -0.001 0.000 0.223 188 S C 1.413 176.191 174.600 0.297 0.000 1.030 188 S CA 0.815 59.064 58.200 0.082 0.000 0.970 188 S CB -0.369 62.847 63.200 0.027 0.000 0.830 188 S HN 0.382 nan 8.310 nan 0.000 0.473 189 F N 3.006 123.145 119.950 0.314 0.000 2.095 189 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 189 F C 2.331 178.218 175.800 0.145 0.000 1.104 189 F CA 1.060 59.300 58.000 0.400 0.000 1.232 189 F CB -0.823 38.511 39.000 0.557 0.000 0.987 189 F HN 0.175 nan 8.300 nan 0.000 0.475 190 A N 0.559 123.431 122.820 0.086 0.000 1.892 190 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 190 A C -0.177 177.307 177.584 -0.166 0.000 1.188 190 A CA 2.090 54.093 52.037 -0.057 0.000 0.631 190 A CB -2.181 16.875 19.000 0.094 0.000 0.822 190 A HN 0.391 nan 8.150 nan 0.000 0.447 191 P HA -0.005 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 1.650 64.662 63.100 -0.147 0.000 0.828 191 P CB -0.061 31.584 31.700 -0.091 0.000 0.788 192 A N -0.465 122.079 122.820 -0.460 0.000 1.873 192 A HA -0.157 4.163 4.320 -0.001 0.000 0.215 192 A C 2.143 179.168 177.584 -0.933 0.000 1.186 192 A CA 1.337 52.867 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 -0.323 119.772 120.570 -0.791 0.000 2.493 193 I HA -0.130 4.039 4.170 -0.001 0.000 0.254 193 I C 1.895 177.880 176.117 -0.221 0.000 1.160 193 I CA 1.117 62.181 61.300 -0.394 0.000 1.445 193 I CB -0.075 37.581 38.000 -0.574 0.000 1.086 193 I HN 0.300 nan 8.210 nan 0.000 0.433 194 L N -0.699 120.374 121.223 -0.250 0.000 2.375 194 L HA 0.024 4.364 4.340 -0.001 0.000 0.215 194 L C 1.868 178.643 176.870 -0.158 0.000 1.108 194 L CA 1.178 55.911 54.840 -0.179 0.000 0.830 194 L CB -0.646 41.309 42.059 -0.172 0.000 0.959 194 L HN 0.351 nan 8.230 nan 0.000 0.457 195 T N -4.674 109.777 114.554 -0.171 0.000 3.069 195 T HA 0.113 4.462 4.350 -0.001 0.000 0.252 195 T C 0.859 175.500 174.700 -0.099 0.000 1.053 195 T CA -0.487 61.543 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 1.186 121.623 120.500 -0.105 0.000 3.516 196 R HA -0.130 4.209 4.340 -0.001 0.000 0.271 196 R C -0.661 175.647 176.300 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 27.521 30.300 0.040 0.000 1.152 196 R HN 0.593 nan 8.270 nan 0.000 0.455 197 N N 0.156 118.751 118.700 -0.174 0.000 2.573 197 N HA 0.238 4.977 4.740 -0.001 0.000 0.262 197 N C -0.512 174.830 175.510 -0.280 0.000 1.029 197 N CA -0.525 52.458 53.050 -0.112 0.000 0.882 197 N CB 0.373 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 -0.001 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 0.323 39.369 39.000 0.077 0.000 0.970 198 F HN 0.243 nan 8.300 nan 0.000 0.514 199 T N 1.212 115.908 114.554 0.238 0.000 2.902 199 T HA -0.026 4.323 4.350 -0.001 0.000 0.301 199 T C 1.069 175.952 174.700 0.305 0.000 1.012 199 T CA 0.421 62.658 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 2.277 121.158 118.700 0.301 0.000 2.732 200 N HA -0.228 4.511 4.740 -0.001 0.000 0.250 200 N C 0.786 176.570 175.510 0.456 0.000 1.097 200 N CA 1.414 54.660 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 -1.216 118.122 119.070 0.446 0.000 2.457 201 H HA -0.162 4.393 4.556 -0.001 0.000 0.297 201 H C 1.976 177.654 175.328 0.582 0.000 1.092 201 H CA 1.533 57.930 56.048 0.581 0.000 1.309 201 H CB -0.071 30.065 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 -0.200 4.459 4.660 -0.001 0.000 0.297 202 W C 1.499 178.049 176.519 0.051 0.000 1.213 202 W CA 1.392 58.821 57.345 0.140 0.000 1.251 202 W CB -0.702 28.814 29.460 0.093 0.000 1.136 202 W HN 0.042 nan 8.180 nan 0.000 0.526 203 V N 1.145 121.035 119.914 -0.039 0.000 2.332 203 V HA -0.345 3.775 4.120 -0.001 0.000 0.248 203 V C 1.955 177.741 176.094 -0.513 0.000 1.055 203 V CA 2.147 64.223 62.300 -0.375 0.000 1.038 203 V CB -1.439 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 -2.615 117.642 120.300 -0.071 0.000 2.578 204 Y HA -0.031 4.518 4.550 -0.001 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 -0.447 37.936 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 -0.001 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 -0.165 3.954 4.120 -0.001 0.000 0.245 206 V C 2.316 178.222 176.094 -0.314 0.000 1.043 206 V CA 2.284 64.249 62.300 -0.559 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 -0.001 0.000 0.217 207 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 207 G C -0.214 174.624 174.900 -0.103 0.000 1.218 207 G CA 1.346 46.358 45.100 -0.146 0.000 0.787 207 G HN 0.487 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 1.300 64.357 63.100 -0.072 0.000 0.889 208 P CB -0.199 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 -0.001 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 -1.129 30.503 31.823 -0.318 0.000 0.646 209 V HN 0.056 nan 8.190 nan 0.000 0.447 210 I N 0.422 120.957 120.570 -0.058 0.000 2.179 210 I HA -0.152 4.018 4.170 -0.001 0.000 0.242 210 I C 2.637 178.745 176.117 -0.015 0.000 1.088 210 I CA 1.710 63.002 61.300 -0.013 0.000 1.357 210 I CB -1.016 36.962 38.000 -0.036 0.000 1.051 210 I HN 0.413 nan 8.210 nan 0.000 0.409 211 G N 0.585 109.361 108.800 -0.041 0.000 2.446 211 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.217 211 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.217 211 G C 1.865 176.708 174.900 -0.095 0.000 1.168 211 G CA 0.911 45.966 45.100 -0.074 0.000 0.771 211 G HN 0.496 nan 8.290 nan 0.000 0.551 212 A N 0.812 123.604 122.820 -0.045 0.000 1.940 212 A HA 0.113 4.432 4.320 -0.001 0.000 0.219 212 A C 2.701 180.194 177.584 -0.151 0.000 1.176 212 A CA 2.207 54.191 52.037 -0.089 0.000 0.631 212 A CB -1.056 17.970 19.000 0.044 0.000 0.814 212 A HN 0.567 nan 8.150 nan 0.000 0.446 213 G N -0.536 108.272 108.800 0.014 0.000 2.402 213 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.216 213 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.216 213 G C 1.283 176.095 174.900 -0.146 0.000 1.162 213 G CA 1.035 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 1.589 122.736 121.223 -0.128 0.000 2.201 214 L HA 0.139 4.479 4.340 -0.001 0.000 0.212 214 L C 2.916 179.647 176.870 -0.232 0.000 1.105 214 L CA 1.260 56.007 54.840 -0.155 0.000 0.775 214 L CB -1.214 40.756 42.059 -0.150 0.000 0.913 214 L HN 0.260 nan 8.230 nan 0.000 0.440 215 G N -1.842 106.773 108.800 -0.307 0.000 2.404 215 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.214 215 G HA3 -0.251 3.708 3.960 -0.001 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 -0.059 115.164 115.700 -0.794 0.000 2.353 216 S HA -0.106 4.363 4.470 -0.001 0.000 0.222 216 S C 2.460 176.744 174.600 -0.526 0.000 1.035 216 S CA 1.363 58.965 58.200 -0.998 0.000 1.025 216 S CB -0.305 62.397 63.200 -0.829 0.000 0.902 216 S HN 0.087 nan 8.310 nan 0.000 0.440 217 L N 1.348 122.335 121.223 -0.393 0.000 1.989 217 L HA -0.040 4.300 4.340 -0.001 0.000 0.211 217 L C 2.420 179.197 176.870 -0.155 0.000 1.071 217 L CA 1.567 56.245 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 0.400 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 -0.001 0.000 0.210 218 L C 2.354 179.206 176.870 -0.030 0.000 1.076 218 L CA 1.793 56.590 54.840 -0.071 0.000 0.749 218 L CB -0.769 41.232 42.059 -0.096 0.000 0.893 218 L HN 0.317 nan 8.230 nan 0.000 0.432 219 Y N 0.323 120.509 120.300 -0.190 0.000 2.109 219 Y HA -0.167 4.383 4.550 -0.001 0.000 0.281 219 Y C 2.374 178.248 175.900 -0.044 0.000 1.113 219 Y CA 1.986 60.029 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 -0.406 119.957 120.400 -0.061 0.000 2.218 220 D HA -0.166 4.474 4.640 -0.001 0.000 0.204 220 D C 0.862 177.133 176.300 -0.048 0.000 0.976 220 D CA 1.489 55.381 54.000 -0.181 0.000 0.853 220 D CB -0.295 40.286 40.800 -0.365 0.000 0.939 220 D HN 0.409 nan 8.370 nan 0.000 0.481 221 F N -0.532 119.392 119.950 -0.043 0.000 2.791 221 F HA 0.216 4.743 4.527 -0.001 0.000 0.308 221 F C 1.172 176.945 175.800 -0.045 0.000 1.138 221 F CA -0.526 57.449 58.000 -0.041 0.000 1.294 221 F CB 0.903 39.883 39.000 -0.034 0.000 0.975 221 F HN -0.160 nan 8.300 nan 0.000 0.512 222 L N -1.398 119.887 121.223 0.103 0.000 1.381 222 L HA 0.138 4.478 4.340 -0.001 0.000 0.129 222 L C 0.913 177.783 176.870 -0.001 0.000 1.359 222 L CA 0.748 55.614 54.840 0.045 0.000 1.203 222 L CB -0.526 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 -0.001 0.000 0.203 223 L C 0.644 177.477 176.870 -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 -2.406 173.200 175.800 -0.324 0.000 1.371 224 F CA -2.291 55.481 58.000 -0.381 0.000 1.173 224 F CB 1.076 39.778 39.000 -0.496 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 0.460 63.573 63.100 0.022 0.000 0.760 225 P CB 0.442 32.199 31.700 0.096 0.000 0.773 226 R N 4.057 124.521 120.500 -0.060 0.000 2.423 226 R HA 0.276 4.615 4.340 -0.001 0.000 0.293 226 R C -0.861 175.466 176.300 0.045 0.000 1.196 226 R CA -0.660 55.389 56.100 -0.084 0.000 1.262 226 R CB -0.372 29.868 30.300 -0.101 0.000 1.116 226 R HN 0.288 nan 8.270 nan 0.000 0.566 227 L N 4.383 125.635 121.223 0.048 0.000 2.485 227 L HA 0.225 4.565 4.340 -0.001 0.000 0.279 227 L C -0.185 176.719 176.870 0.055 0.000 1.124 227 L CA 0.514 55.399 54.840 0.075 0.000 0.888 227 L CB 0.308 42.392 42.059 0.041 0.000 1.217 227 L HN 0.309 nan 8.230 nan 0.000 0.464 228 K N 1.366 121.816 120.400 0.084 0.000 2.164 228 K HA 0.561 4.880 4.320 -0.001 0.000 0.258 228 K C 0.065 176.692 176.600 0.044 0.000 0.951 228 K CA -0.497 55.824 56.287 0.056 0.000 0.844 228 K CB 1.542 34.081 32.500 0.065 0.000 1.099 228 K HN 0.551 nan 8.250 nan 0.000 0.435 229 S N 0.540 116.254 115.700 0.024 0.000 2.580 229 S HA 0.077 4.547 4.470 -0.001 0.000 0.274 229 S C 1.318 175.927 174.600 0.016 0.000 1.329 229 S CA -0.893 57.315 58.200 0.013 0.000 1.036 229 S CB 1.054 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 2.782 122.701 119.914 0.010 0.000 2.428 230 V HA -0.250 3.869 4.120 -0.001 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 0.682 116.386 115.700 0.007 0.000 2.444 231 S HA -0.332 4.138 4.470 -0.001 0.000 0.225 231 S C 1.907 176.511 174.600 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 1.875 122.079 120.200 0.007 0.000 2.114 232 E HA -0.277 4.072 4.350 -0.001 0.000 0.199 232 E C 2.131 178.737 176.600 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 0.291 120.804 120.500 0.021 0.000 2.122 233 R HA -0.172 4.168 4.340 -0.001 0.000 0.236 233 R C 2.549 178.860 176.300 0.018 0.000 1.129 233 R CA 2.036 58.153 56.100 0.028 0.000 0.925 233 R CB -0.461 29.865 30.300 0.044 0.000 0.850 233 R HN 0.225 nan 8.270 nan 0.000 0.431 234 L N 0.486 121.718 121.223 0.015 0.000 2.046 234 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 234 L C 2.343 179.214 176.870 0.002 0.000 1.077 234 L CA 1.652 56.498 54.840 0.010 0.000 0.747 234 L CB -1.367 40.698 42.059 0.009 0.000 0.896 234 L HN 0.189 nan 8.230 nan 0.000 0.432 235 S N 0.030 115.730 115.700 0.000 0.000 2.400 235 S HA -0.128 4.341 4.470 -0.001 0.000 0.232 235 S C 2.012 176.606 174.600 -0.011 0.000 1.025 235 S CA 1.166 59.362 58.200 -0.006 0.000 0.993 235 S CB -0.140 63.056 63.200 -0.006 0.000 0.808 235 S HN 0.352 nan 8.310 nan 0.000 0.478 236 I N 0.494 121.059 120.570 -0.008 0.000 2.296 236 I HA -0.050 4.119 4.170 -0.001 0.000 0.242 236 I C 1.400 177.508 176.117 -0.016 0.000 1.087 236 I CA 0.609 61.900 61.300 -0.015 0.000 1.393 236 I CB -0.283 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 0.801 122.021 121.223 -0.005 0.000 2.651 237 L HA -0.157 4.182 4.340 -0.001 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 -0.969 41.096 42.059 0.011 0.000 0.964 237 L HN 0.221 nan 8.230 nan 0.000 0.454 238 K N -1.924 118.468 120.400 -0.014 0.000 2.412 238 K HA 0.472 4.792 4.320 -0.001 0.000 0.201 238 K C 0.943 177.523 176.600 -0.034 0.000 1.275 238 K CA 0.475 56.751 56.287 -0.020 0.000 0.910 238 K CB 0.613 33.104 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 -0.001 0.000 0.244 239 G HA3 0.000 3.960 3.960 -0.001 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