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 1s80_1_F DATA FIRST_RESID 0 DATA SEQUENCE SLTLDVWQHI RQEAKELAEN EPXLASFFHS TILKHQNLGG ALSYLLANKL DATA SEQUENCE ANPIXPAISL REIIEEAYQS NPSIIDCAAC DIQAVRHRDP AVELWSTPLL DATA SEQUENCE YLKGFHAIQS YRITHYLWNQ NRKSLALYLQ NQISVAFDVD IHPAAKIGHG DATA SEQUENCE IXFDHATGIV VGETSVIEND VSILQGVTLG GTGKESGDRH PKVREGVXIG DATA SEQUENCE AGAKILGNIE VGKYAKIGAN SVVLNPVPEY ATAAGVPARI V 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.579 174.600 -0.034 0.000 1.055 0 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 0 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 1 L N 3.522 124.731 121.223 -0.024 0.000 2.017 1 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 1 L C 2.214 179.074 176.870 -0.018 0.000 1.073 1 L CA 2.365 57.199 54.840 -0.011 0.000 0.745 1 L CB -0.769 41.298 42.059 0.013 0.000 0.894 1 L HN 0.883 nan 8.230 nan 0.000 0.432 2 T N 0.487 115.028 114.554 -0.021 0.000 2.653 2 T HA -0.268 4.082 4.350 -0.001 0.000 0.268 2 T C 1.716 176.421 174.700 0.009 0.000 1.035 2 T CA 1.906 63.997 62.100 -0.016 0.000 1.154 2 T CB -0.342 68.492 68.868 -0.057 0.000 0.862 2 T HN 0.195 nan 8.240 nan 0.000 0.441 3 L N 1.171 122.388 121.223 -0.010 0.000 2.093 3 L HA -0.014 4.325 4.340 -0.001 0.000 0.208 3 L C 1.887 178.735 176.870 -0.037 0.000 1.085 3 L CA 1.777 56.624 54.840 0.013 0.000 0.755 3 L CB -0.616 41.432 42.059 -0.017 0.000 0.904 3 L HN 0.102 nan 8.230 nan 0.000 0.435 4 D N -1.040 119.291 120.400 -0.115 0.000 2.123 4 D HA -0.125 4.515 4.640 -0.001 0.000 0.200 4 D C 2.326 178.404 176.300 -0.370 0.000 0.976 4 D CA 1.396 55.231 54.000 -0.275 0.000 0.831 4 D CB -0.053 40.605 40.800 -0.238 0.000 0.974 4 D HN 0.244 nan 8.370 nan 0.000 0.469 5 V N 1.019 120.817 119.914 -0.194 0.000 2.261 5 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 5 V C 2.250 178.314 176.094 -0.049 0.000 1.047 5 V CA 1.549 63.750 62.300 -0.165 0.000 1.015 5 V CB -0.609 31.234 31.823 0.034 0.000 0.642 5 V HN 0.419 nan 8.190 nan 0.000 0.446 6 W N 0.431 121.642 121.300 -0.149 0.000 2.321 6 W HA -0.311 4.348 4.660 -0.001 0.000 0.306 6 W C 2.370 178.798 176.519 -0.153 0.000 1.217 6 W CA 2.093 59.369 57.345 -0.115 0.000 1.257 6 W CB -0.053 29.351 29.460 -0.093 0.000 1.145 6 W HN 0.326 nan 8.180 nan 0.000 0.509 7 Q N -1.158 118.462 119.800 -0.299 0.000 2.123 7 Q HA -0.211 4.128 4.340 -0.001 0.000 0.199 7 Q C 2.183 177.905 176.000 -0.463 0.000 0.966 7 Q CA 1.427 56.964 55.803 -0.444 0.000 0.845 7 Q CB -0.400 28.125 28.738 -0.354 0.000 0.907 7 Q HN 0.295 nan 8.270 nan 0.000 0.439 8 H N 0.095 118.901 119.070 -0.440 0.000 2.321 8 H HA -0.119 4.436 4.556 -0.001 0.000 0.300 8 H C 2.102 177.231 175.328 -0.331 0.000 1.087 8 H CA 1.378 57.136 56.048 -0.483 0.000 1.319 8 H CB -0.181 28.965 29.762 -1.027 0.000 1.379 8 H HN 0.268 nan 8.280 nan 0.000 0.501 9 I N 0.680 121.136 120.570 -0.190 0.000 2.127 9 I HA -0.304 3.866 4.170 -0.001 0.000 0.241 9 I C 2.734 178.629 176.117 -0.369 0.000 1.075 9 I CA 1.252 62.433 61.300 -0.199 0.000 1.334 9 I CB -0.204 37.712 38.000 -0.139 0.000 1.040 9 I HN 0.168 nan 8.210 nan 0.000 0.405 10 R N 0.199 120.331 120.500 -0.614 0.000 2.091 10 R HA -0.262 4.077 4.340 -0.001 0.000 0.238 10 R C 2.301 178.383 176.300 -0.363 0.000 1.136 10 R CA 1.761 57.514 56.100 -0.578 0.000 0.959 10 R CB -0.514 29.381 30.300 -0.674 0.000 0.856 10 R HN 0.466 nan 8.270 nan 0.000 0.437 11 Q N 0.918 120.541 119.800 -0.295 0.000 2.096 11 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 11 Q C 1.656 177.552 176.000 -0.172 0.000 0.982 11 Q CA 1.686 57.370 55.803 -0.198 0.000 0.850 11 Q CB 0.164 28.816 28.738 -0.145 0.000 0.901 11 Q HN 0.423 nan 8.270 nan 0.000 0.422 12 E N -0.175 119.927 120.200 -0.163 0.000 2.028 12 E HA -0.153 4.196 4.350 -0.001 0.000 0.190 12 E C 1.992 178.422 176.600 -0.284 0.000 0.984 12 E CA 0.765 57.070 56.400 -0.157 0.000 0.800 12 E CB -0.202 29.448 29.700 -0.084 0.000 0.758 12 E HN 0.460 nan 8.360 nan 0.000 0.448 13 A N 1.976 124.588 122.820 -0.347 0.000 1.927 13 A HA -0.321 3.998 4.320 -0.001 0.000 0.220 13 A C 1.956 179.266 177.584 -0.458 0.000 1.185 13 A CA 1.915 53.656 52.037 -0.493 0.000 0.639 13 A CB -0.494 18.283 19.000 -0.373 0.000 0.820 13 A HN 0.090 nan 8.150 nan 0.000 0.451 14 K N -0.671 119.534 120.400 -0.324 0.000 2.032 14 K HA -0.184 4.136 4.320 -0.001 0.000 0.209 14 K C 2.004 178.490 176.600 -0.190 0.000 1.048 14 K CA 1.796 57.939 56.287 -0.239 0.000 0.927 14 K CB -0.213 32.184 32.500 -0.173 0.000 0.712 14 K HN 0.702 nan 8.250 nan 0.000 0.441 15 E N 0.773 120.859 120.200 -0.189 0.000 2.076 15 E HA -0.072 4.277 4.350 -0.001 0.000 0.190 15 E C 2.129 178.634 176.600 -0.158 0.000 0.979 15 E CA 0.547 56.867 56.400 -0.133 0.000 0.807 15 E CB -0.033 29.607 29.700 -0.100 0.000 0.761 15 E HN 0.166 nan 8.360 nan 0.000 0.454 16 L N 0.950 121.998 121.223 -0.292 0.000 2.042 16 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 16 L C 2.623 179.334 176.870 -0.264 0.000 1.076 16 L CA 1.148 55.765 54.840 -0.372 0.000 0.749 16 L CB -0.544 41.027 42.059 -0.813 0.000 0.893 16 L HN 0.158 nan 8.230 nan 0.000 0.432 17 A N -0.303 122.329 122.820 -0.312 0.000 1.933 17 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 17 A C 2.175 179.831 177.584 0.120 0.000 1.175 17 A CA 1.750 53.849 52.037 0.102 0.000 0.628 17 A CB -0.409 18.651 19.000 0.100 0.000 0.814 17 A HN 0.368 nan 8.150 nan 0.000 0.444 18 E N 0.199 120.419 120.200 0.033 0.000 2.150 18 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 18 E C 1.664 178.297 176.600 0.055 0.000 0.985 18 E CA 1.229 57.657 56.400 0.046 0.000 0.814 18 E CB -0.036 29.671 29.700 0.012 0.000 0.752 18 E HN 0.593 nan 8.360 nan 0.000 0.466 19 N N 0.109 118.839 118.700 0.050 0.000 2.376 19 N HA -0.072 4.668 4.740 -0.001 0.000 0.177 19 N C 0.010 175.581 175.510 0.101 0.000 1.024 19 N CA 0.541 53.627 53.050 0.061 0.000 0.893 19 N CB 0.394 38.907 38.487 0.043 0.000 0.980 19 N HN 0.002 nan 8.380 nan 0.000 0.439 20 E N 1.383 121.680 120.200 0.160 0.000 2.518 20 E HA 0.275 4.625 4.350 -0.001 0.000 0.240 20 E C -2.503 174.219 176.600 0.203 0.000 0.996 20 E CA -2.488 54.027 56.400 0.192 0.000 0.768 20 E CB 1.246 31.109 29.700 0.271 0.000 1.329 20 E HN 0.022 nan 8.360 nan 0.000 0.408 24 A N -0.471 122.503 122.820 0.256 0.000 1.883 24 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 24 A C 2.240 180.040 177.584 0.361 0.000 1.186 24 A CA 2.472 54.741 52.037 0.387 0.000 0.624 24 A CB -0.403 18.772 19.000 0.291 0.000 0.822 24 A HN 0.353 nan 8.150 nan 0.000 0.444 25 S N -1.051 114.785 115.700 0.227 0.000 2.368 25 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 25 S C 1.651 176.367 174.600 0.193 0.000 1.030 25 S CA 1.400 59.711 58.200 0.185 0.000 0.999 25 S CB -0.561 62.712 63.200 0.123 0.000 0.844 25 S HN 0.637 nan 8.310 nan 0.000 0.459 26 F N 2.091 122.038 119.950 -0.005 0.000 2.063 26 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 26 F C 1.711 177.471 175.800 -0.066 0.000 1.109 26 F CA 1.395 59.349 58.000 -0.076 0.000 1.212 26 F CB -0.869 38.003 39.000 -0.213 0.000 0.973 26 F HN 0.201 nan 8.300 nan 0.000 0.480 27 F N -0.246 119.618 119.950 -0.144 0.000 2.095 27 F HA -0.266 4.259 4.527 -0.002 0.000 0.298 27 F C 2.854 178.491 175.800 -0.272 0.000 1.104 27 F CA 1.701 59.514 58.000 -0.313 0.000 1.232 27 F CB -0.889 38.009 39.000 -0.170 0.000 0.987 27 F HN 0.086 nan 8.300 nan 0.000 0.475 28 H N -0.259 118.838 119.070 0.045 0.000 2.353 28 H HA -0.124 4.432 4.556 -0.001 0.000 0.300 28 H C 2.442 177.677 175.328 -0.155 0.000 1.090 28 H CA 1.890 57.915 56.048 -0.039 0.000 1.327 28 H CB -0.400 29.355 29.762 -0.011 0.000 1.383 28 H HN 0.277 nan 8.280 nan 0.000 0.508 29 S N -0.359 115.303 115.700 -0.063 0.000 2.425 29 S HA -0.056 4.414 4.470 -0.001 0.000 0.225 29 S C 2.117 176.369 174.600 -0.580 0.000 1.024 29 S CA 1.026 59.068 58.200 -0.262 0.000 0.951 29 S CB -0.253 62.895 63.200 -0.087 0.000 0.796 29 S HN 0.230 nan 8.310 nan 0.000 0.498 30 T N 2.065 116.372 114.554 -0.410 0.000 2.809 30 T HA 0.290 4.639 4.350 -0.001 0.000 0.260 30 T C 1.603 176.315 174.700 0.020 0.000 1.039 30 T CA 1.197 63.106 62.100 -0.318 0.000 1.141 30 T CB -0.188 68.441 68.868 -0.399 0.000 0.869 30 T HN 0.353 nan 8.240 nan 0.000 0.437 31 I N -0.652 119.899 120.570 -0.032 0.000 3.632 31 I HA 0.193 4.362 4.170 -0.001 0.000 0.246 31 I C 1.890 178.036 176.117 0.048 0.000 1.125 31 I CA 0.146 61.520 61.300 0.123 0.000 1.519 31 I CB 0.011 37.981 38.000 -0.050 0.000 1.555 31 I HN 0.024 nan 8.210 nan 0.000 0.452 32 L N 1.442 122.591 121.223 -0.122 0.000 2.079 32 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 32 L C 1.913 178.761 176.870 -0.036 0.000 1.081 32 L CA 1.535 56.293 54.840 -0.137 0.000 0.752 32 L CB -0.627 41.259 42.059 -0.288 0.000 0.896 32 L HN 0.328 nan 8.230 nan 0.000 0.433 33 K N -1.180 119.163 120.400 -0.096 0.000 2.504 33 K HA 0.079 4.398 4.320 -0.001 0.000 0.199 33 K C -0.134 176.369 176.600 -0.162 0.000 1.028 33 K CA 0.172 56.389 56.287 -0.117 0.000 1.164 33 K CB -0.250 32.165 32.500 -0.141 0.000 0.877 33 K HN 0.292 nan 8.250 nan 0.000 0.508 34 H N 0.109 119.257 119.070 0.130 0.000 2.573 34 H HA 0.236 4.792 4.556 0.000 0.000 0.351 34 H C 0.411 175.898 175.328 0.265 0.000 1.163 34 H CA -1.066 55.075 56.048 0.154 0.000 1.205 34 H CB 1.802 31.648 29.762 0.139 0.000 1.605 34 H HN 0.008 nan 8.280 nan 0.000 0.525 35 Q N 1.156 121.111 119.800 0.259 0.000 2.163 35 Q HA 0.005 4.344 4.340 -0.001 0.000 0.198 35 Q C -0.122 175.906 176.000 0.046 0.000 0.954 35 Q CA 0.838 56.746 55.803 0.175 0.000 0.851 35 Q CB 0.071 28.847 28.738 0.063 0.000 0.928 35 Q HN 0.682 nan 8.270 nan 0.000 0.459 36 N N -1.853 116.573 118.700 -0.456 0.000 2.732 36 N HA 0.146 4.885 4.740 -0.001 0.000 0.259 36 N C 0.109 174.586 175.510 -1.722 0.000 1.402 36 N CA -0.558 51.758 53.050 -1.222 0.000 0.829 36 N CB 0.596 38.738 38.487 -0.576 0.000 1.495 36 N HN -0.139 nan 8.380 nan 0.000 0.511 37 L N 0.575 120.789 121.223 -1.682 0.000 2.051 37 L HA 0.028 4.368 4.340 -0.001 0.000 0.214 37 L C 2.032 178.590 176.870 -0.521 0.000 1.076 37 L CA 2.679 56.963 54.840 -0.927 0.000 0.758 37 L CB -1.073 40.792 42.059 -0.324 0.000 0.890 37 L HN 0.919 nan 8.230 nan 0.000 0.433 38 G N -1.450 107.090 108.800 -0.433 0.000 2.442 38 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.219 38 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.219 38 G C 1.488 176.348 174.900 -0.067 0.000 1.141 38 G CA 0.674 45.648 45.100 -0.210 0.000 0.763 38 G HN 0.623 nan 8.290 nan 0.000 0.554 39 G N 0.854 109.488 108.800 -0.277 0.000 2.394 39 G HA2 0.123 4.082 3.960 -0.001 0.000 0.215 39 G HA3 0.123 4.082 3.960 -0.001 0.000 0.215 39 G C 2.031 176.581 174.900 -0.583 0.000 1.165 39 G CA 1.397 46.281 45.100 -0.361 0.000 0.784 39 G HN 0.615 nan 8.290 nan 0.000 0.535 40 A N 0.483 123.003 122.820 -0.499 0.000 1.873 40 A HA 0.139 4.459 4.320 -0.001 0.000 0.215 40 A C 2.395 180.006 177.584 0.046 0.000 1.186 40 A CA 1.121 53.043 52.037 -0.193 0.000 0.616 40 A CB -0.465 18.614 19.000 0.131 0.000 0.823 40 A HN 0.335 nan 8.150 nan 0.000 0.442 41 L N 0.441 121.710 121.223 0.076 0.000 2.046 41 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 41 L C 3.027 180.017 176.870 0.201 0.000 1.077 41 L CA 1.736 56.700 54.840 0.208 0.000 0.747 41 L CB -0.320 41.882 42.059 0.239 0.000 0.896 41 L HN 0.637 nan 8.230 nan 0.000 0.432 42 S N -1.446 114.346 115.700 0.153 0.000 2.402 42 S HA -0.272 4.197 4.470 -0.001 0.000 0.229 42 S C 1.910 176.541 174.600 0.051 0.000 1.021 42 S CA 0.896 59.104 58.200 0.013 0.000 0.974 42 S CB -0.826 62.306 63.200 -0.113 0.000 0.800 42 S HN 0.452 nan 8.310 nan 0.000 0.484 43 Y N 2.213 122.495 120.300 -0.030 0.000 2.114 43 Y HA -0.050 4.500 4.550 0.000 0.000 0.284 43 Y C 2.104 178.051 175.900 0.079 0.000 1.143 43 Y CA 1.604 59.728 58.100 0.039 0.000 1.135 43 Y CB -0.424 38.095 38.460 0.099 0.000 0.980 43 Y HN 0.188 nan 8.280 nan 0.000 0.499 44 L N -0.768 120.622 121.223 0.279 0.000 2.005 44 L HA -0.237 4.103 4.340 -0.001 0.000 0.207 44 L C 2.431 179.352 176.870 0.084 0.000 1.072 44 L CA 1.207 56.170 54.840 0.205 0.000 0.744 44 L CB -0.639 41.564 42.059 0.239 0.000 0.895 44 L HN 0.258 nan 8.230 nan 0.000 0.433 45 L N -0.657 120.624 121.223 0.097 0.000 2.017 45 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 45 L C 2.895 179.792 176.870 0.046 0.000 1.073 45 L CA 1.155 56.054 54.840 0.098 0.000 0.745 45 L CB -0.888 41.235 42.059 0.106 0.000 0.894 45 L HN 0.269 nan 8.230 nan 0.000 0.432 46 A N 0.480 123.296 122.820 -0.006 0.000 1.873 46 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 46 A C 2.094 179.643 177.584 -0.059 0.000 1.193 46 A CA 2.281 54.291 52.037 -0.045 0.000 0.629 46 A CB -0.724 18.224 19.000 -0.087 0.000 0.826 46 A HN 0.432 nan 8.150 nan 0.000 0.447 47 N N -0.211 118.431 118.700 -0.096 0.000 2.069 47 N HA -0.143 4.596 4.740 -0.001 0.000 0.191 47 N C 1.640 177.127 175.510 -0.038 0.000 1.031 47 N CA 1.741 54.738 53.050 -0.088 0.000 0.852 47 N CB -0.354 38.076 38.487 -0.095 0.000 1.018 47 N HN 0.578 nan 8.380 nan 0.000 0.423 48 K N 0.077 120.474 120.400 -0.006 0.000 2.283 48 K HA 0.068 4.387 4.320 -0.001 0.000 0.202 48 K C 1.236 177.775 176.600 -0.101 0.000 1.048 48 K CA 0.610 56.888 56.287 -0.015 0.000 0.948 48 K CB 0.106 32.663 32.500 0.096 0.000 0.742 48 K HN 0.160 nan 8.250 nan 0.000 0.458 49 L N 0.109 121.295 121.223 -0.061 0.000 2.728 49 L HA 0.263 4.603 4.340 -0.001 0.000 0.238 49 L C 0.328 177.167 176.870 -0.050 0.000 1.143 49 L CA -0.667 54.116 54.840 -0.094 0.000 0.937 49 L CB 0.406 42.439 42.059 -0.043 0.000 1.225 49 L HN -0.034 nan 8.230 nan 0.000 0.507 50 A N 1.335 124.134 122.820 -0.035 0.000 2.531 50 A HA 0.208 4.527 4.320 -0.001 0.000 0.236 50 A C 0.092 177.679 177.584 0.004 0.000 1.062 50 A CA 0.476 52.508 52.037 -0.009 0.000 0.760 50 A CB 0.057 19.041 19.000 -0.026 0.000 0.995 50 A HN 0.440 nan 8.150 nan 0.000 0.501 51 N N 1.788 120.517 118.700 0.048 0.000 2.484 51 N HA 0.306 5.046 4.740 -0.001 0.000 0.269 51 N C -2.657 172.886 175.510 0.055 0.000 1.237 51 N CA -1.309 51.778 53.050 0.061 0.000 0.838 51 N CB 1.886 40.448 38.487 0.124 0.000 1.593 51 N HN 0.105 nan 8.380 nan 0.000 0.485 52 P HA 0.058 nan 4.420 nan 0.000 0.221 52 P C 0.501 177.804 177.300 0.006 0.000 1.145 52 P CA 0.874 63.983 63.100 0.016 0.000 0.795 52 P CB 0.252 31.958 31.700 0.010 0.000 0.775 56 A N 0.452 123.256 122.820 -0.027 0.000 1.896 56 A HA -0.250 4.069 4.320 -0.001 0.000 0.220 56 A C 1.876 179.426 177.584 -0.057 0.000 1.206 56 A CA 2.388 54.391 52.037 -0.056 0.000 0.647 56 A CB -1.039 17.902 19.000 -0.097 0.000 0.828 56 A HN 0.672 nan 8.150 nan 0.000 0.455 57 I N -1.163 119.380 120.570 -0.045 0.000 2.208 57 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 57 I C 2.626 178.728 176.117 -0.024 0.000 1.097 57 I CA 1.855 63.137 61.300 -0.030 0.000 1.363 57 I CB -0.078 37.913 38.000 -0.015 0.000 1.051 57 I HN 0.332 nan 8.210 nan 0.000 0.413 58 S N 0.330 116.017 115.700 -0.023 0.000 2.371 58 S HA -0.078 4.391 4.470 -0.001 0.000 0.224 58 S C 1.922 176.506 174.600 -0.026 0.000 1.029 58 S CA 0.905 59.092 58.200 -0.022 0.000 0.978 58 S CB -0.233 62.954 63.200 -0.022 0.000 0.833 58 S HN 0.485 nan 8.310 nan 0.000 0.466 59 L N 1.042 122.252 121.223 -0.022 0.000 2.201 59 L HA 0.002 4.341 4.340 -0.001 0.000 0.212 59 L C 2.730 179.568 176.870 -0.055 0.000 1.105 59 L CA 0.933 55.762 54.840 -0.019 0.000 0.775 59 L CB -0.226 41.834 42.059 0.003 0.000 0.913 59 L HN 0.237 nan 8.230 nan 0.000 0.440 60 R N 0.332 120.795 120.500 -0.062 0.000 2.081 60 R HA -0.195 4.144 4.340 -0.001 0.000 0.235 60 R C 1.932 178.170 176.300 -0.103 0.000 1.131 60 R CA 1.645 57.693 56.100 -0.086 0.000 0.960 60 R CB -0.211 30.056 30.300 -0.054 0.000 0.856 60 R HN 0.523 nan 8.270 nan 0.000 0.436 61 E N 0.021 120.180 120.200 -0.068 0.000 2.118 61 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 61 E C 2.066 178.615 176.600 -0.085 0.000 0.992 61 E CA 1.268 57.629 56.400 -0.065 0.000 0.804 61 E CB -0.112 29.565 29.700 -0.037 0.000 0.741 61 E HN 0.351 nan 8.360 nan 0.000 0.458 62 I N 0.697 121.220 120.570 -0.078 0.000 2.202 62 I HA -0.246 3.924 4.170 -0.001 0.000 0.242 62 I C 2.312 178.334 176.117 -0.159 0.000 1.091 62 I CA 0.929 62.187 61.300 -0.071 0.000 1.368 62 I CB -0.168 37.818 38.000 -0.024 0.000 1.058 62 I HN 0.099 nan 8.210 nan 0.000 0.410 63 I N 0.618 121.049 120.570 -0.231 0.000 2.208 63 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 63 I C 2.383 178.091 176.117 -0.681 0.000 1.097 63 I CA 1.593 62.614 61.300 -0.465 0.000 1.363 63 I CB -0.336 37.379 38.000 -0.474 0.000 1.051 63 I HN 0.251 nan 8.210 nan 0.000 0.413 64 E N 0.057 120.000 120.200 -0.428 0.000 2.152 64 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 64 E C 2.091 178.582 176.600 -0.182 0.000 0.983 64 E CA 0.467 56.686 56.400 -0.302 0.000 0.818 64 E CB 0.038 29.646 29.700 -0.152 0.000 0.758 64 E HN 0.322 nan 8.360 nan 0.000 0.467 65 E N 0.967 121.065 120.200 -0.170 0.000 2.051 65 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 65 E C 2.023 178.479 176.600 -0.240 0.000 0.991 65 E CA 1.142 57.466 56.400 -0.127 0.000 0.799 65 E CB -0.091 29.573 29.700 -0.059 0.000 0.748 65 E HN 0.198 nan 8.360 nan 0.000 0.449 66 A N 0.475 123.044 122.820 -0.419 0.000 1.917 66 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 66 A C 2.239 179.625 177.584 -0.330 0.000 1.182 66 A CA 1.563 53.116 52.037 -0.807 0.000 0.633 66 A CB -1.207 17.383 19.000 -0.683 0.000 0.819 66 A HN 0.480 nan 8.150 nan 0.000 0.448 67 Y N -0.956 119.165 120.300 -0.299 0.000 2.333 67 Y HA -0.225 4.324 4.550 -0.002 0.000 0.290 67 Y C 2.824 178.621 175.900 -0.170 0.000 1.144 67 Y CA 1.056 59.034 58.100 -0.204 0.000 1.228 67 Y CB -0.057 38.309 38.460 -0.157 0.000 0.985 67 Y HN 0.494 nan 8.280 nan 0.000 0.542 68 Q N 0.324 120.118 119.800 -0.010 0.000 2.020 68 Q HA -0.152 4.188 4.340 -0.001 0.000 0.198 68 Q C 2.089 178.066 176.000 -0.039 0.000 0.974 68 Q CA 1.767 57.553 55.803 -0.028 0.000 0.829 68 Q CB 0.009 28.727 28.738 -0.033 0.000 0.894 68 Q HN 0.350 nan 8.270 nan 0.000 0.433 69 S N -0.327 115.332 115.700 -0.069 0.000 2.634 69 S HA 0.095 4.564 4.470 -0.001 0.000 0.221 69 S C 0.124 174.722 174.600 -0.003 0.000 0.952 69 S CA -0.117 58.075 58.200 -0.014 0.000 0.930 69 S CB 0.304 63.541 63.200 0.062 0.000 0.780 69 S HN 0.287 nan 8.310 nan 0.000 0.498 70 N N 0.995 119.663 118.700 -0.052 0.000 3.111 70 N HA 0.208 4.948 4.740 -0.001 0.000 0.200 70 N C -2.857 172.619 175.510 -0.056 0.000 1.464 70 N CA -1.185 51.851 53.050 -0.024 0.000 0.758 70 N CB 1.096 39.596 38.487 0.022 0.000 1.548 70 N HN -0.026 nan 8.380 nan 0.000 0.595 71 P HA -0.027 nan 4.420 nan 0.000 0.234 71 P C 0.993 178.215 177.300 -0.130 0.000 1.167 71 P CA 0.639 63.674 63.100 -0.109 0.000 0.763 71 P CB 0.126 31.774 31.700 -0.088 0.000 0.835 72 S N -0.435 115.213 115.700 -0.086 0.000 2.423 72 S HA -0.085 4.384 4.470 -0.001 0.000 0.231 72 S C 1.989 176.529 174.600 -0.100 0.000 1.014 72 S CA 0.427 58.576 58.200 -0.085 0.000 0.965 72 S CB -1.484 61.692 63.200 -0.039 0.000 0.785 72 S HN 0.069 nan 8.310 nan 0.000 0.495 73 I N 1.759 122.270 120.570 -0.099 0.000 2.194 73 I HA -0.221 3.948 4.170 -0.001 0.000 0.246 73 I C 2.244 178.221 176.117 -0.234 0.000 1.093 73 I CA 1.646 62.875 61.300 -0.120 0.000 1.355 73 I CB -0.499 37.450 38.000 -0.084 0.000 1.046 73 I HN 0.320 nan 8.210 nan 0.000 0.413 74 I N 0.176 120.528 120.570 -0.364 0.000 2.439 74 I HA -0.224 3.945 4.170 -0.001 0.000 0.251 74 I C 1.937 177.930 176.117 -0.206 0.000 1.139 74 I CA 0.982 62.044 61.300 -0.398 0.000 1.438 74 I CB -0.547 37.146 38.000 -0.512 0.000 1.085 74 I HN 0.223 nan 8.210 nan 0.000 0.427 75 D N 0.950 121.247 120.400 -0.171 0.000 2.117 75 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 75 D C 2.329 178.560 176.300 -0.116 0.000 0.982 75 D CA 1.340 55.260 54.000 -0.134 0.000 0.828 75 D CB -0.398 40.309 40.800 -0.154 0.000 0.967 75 D HN 0.386 nan 8.370 nan 0.000 0.464 76 C N 1.680 120.912 119.300 -0.114 0.000 2.398 76 C HA -0.142 4.317 4.460 -0.001 0.000 0.276 76 C C 3.045 178.054 174.990 0.033 0.000 1.222 76 C CA 0.896 59.895 59.018 -0.033 0.000 1.746 76 C CB -1.114 26.634 27.740 0.014 0.000 2.039 76 C HN 0.387 nan 8.230 nan 0.000 0.470 77 A N 0.560 123.385 122.820 0.008 0.000 1.917 77 A HA -0.047 4.272 4.320 -0.001 0.000 0.219 77 A C 2.364 180.100 177.584 0.254 0.000 1.182 77 A CA 2.425 54.538 52.037 0.127 0.000 0.633 77 A CB -0.918 18.127 19.000 0.075 0.000 0.819 77 A HN 0.640 nan 8.150 nan 0.000 0.448 78 A N -1.015 121.879 122.820 0.123 0.000 1.930 78 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 78 A C 2.305 179.980 177.584 0.153 0.000 1.175 78 A CA 1.635 53.751 52.037 0.131 0.000 0.627 78 A CB -1.189 17.847 19.000 0.060 0.000 0.815 78 A HN 0.669 nan 8.150 nan 0.000 0.443 79 C N -0.329 119.043 119.300 0.120 0.000 2.446 79 C HA -0.062 4.397 4.460 -0.001 0.000 0.277 79 C C 2.257 177.352 174.990 0.175 0.000 1.275 79 C CA 0.694 59.802 59.018 0.150 0.000 1.727 79 C CB -1.255 26.590 27.740 0.175 0.000 2.010 79 C HN 0.580 nan 8.230 nan 0.000 0.486 80 D N 1.217 121.735 120.400 0.197 0.000 2.172 80 D HA -0.122 4.518 4.640 -0.001 0.000 0.196 80 D C 1.858 178.300 176.300 0.236 0.000 0.999 80 D CA 1.250 55.388 54.000 0.230 0.000 0.856 80 D CB -0.395 40.568 40.800 0.271 0.000 0.934 80 D HN 0.499 nan 8.370 nan 0.000 0.453 81 I N 0.247 120.941 120.570 0.205 0.000 2.286 81 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 81 I C 2.544 178.682 176.117 0.034 0.000 1.104 81 I CA 0.817 62.109 61.300 -0.014 0.000 1.397 81 I CB -0.161 37.822 38.000 -0.028 0.000 1.072 81 I HN 0.002 nan 8.210 nan 0.000 0.417 82 Q N 1.060 120.950 119.800 0.151 0.000 2.119 82 Q HA -0.185 4.154 4.340 -0.001 0.000 0.201 82 Q C 2.316 178.345 176.000 0.048 0.000 0.972 82 Q CA 1.616 57.499 55.803 0.134 0.000 0.847 82 Q CB -0.025 28.875 28.738 0.269 0.000 0.903 82 Q HN 0.517 nan 8.270 nan 0.000 0.433 83 A N 0.075 122.946 122.820 0.085 0.000 1.865 83 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 83 A C 2.194 179.801 177.584 0.039 0.000 1.191 83 A CA 1.769 53.859 52.037 0.089 0.000 0.623 83 A CB -0.898 18.156 19.000 0.090 0.000 0.826 83 A HN 0.304 nan 8.150 nan 0.000 0.444 84 V N 0.134 120.048 119.914 0.000 0.000 2.343 84 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 84 V C 2.647 178.675 176.094 -0.110 0.000 1.051 84 V CA 2.324 64.594 62.300 -0.051 0.000 1.036 84 V CB -0.928 30.857 31.823 -0.063 0.000 0.654 84 V HN 0.688 nan 8.190 nan 0.000 0.451 85 R N -0.610 119.789 120.500 -0.167 0.000 2.073 85 R HA -0.210 4.129 4.340 -0.001 0.000 0.234 85 R C 2.540 178.720 176.300 -0.201 0.000 1.134 85 R CA 1.892 57.829 56.100 -0.272 0.000 0.952 85 R CB -0.527 29.446 30.300 -0.545 0.000 0.850 85 R HN 0.711 nan 8.270 nan 0.000 0.433 86 H N 0.143 119.083 119.070 -0.217 0.000 2.389 86 H HA -0.032 4.523 4.556 -0.001 0.000 0.299 86 H C 1.648 176.921 175.328 -0.092 0.000 1.081 86 H CA 1.525 57.485 56.048 -0.146 0.000 1.345 86 H CB 0.287 29.997 29.762 -0.088 0.000 1.393 86 H HN 0.214 nan 8.280 nan 0.000 0.520 87 R N -0.035 120.352 120.500 -0.189 0.000 2.173 87 R HA -0.002 4.338 4.340 -0.001 0.000 0.208 87 R C 0.184 176.387 176.300 -0.161 0.000 1.035 87 R CA 0.174 56.148 56.100 -0.209 0.000 1.004 87 R CB 0.340 30.594 30.300 -0.078 0.000 0.917 87 R HN 0.157 nan 8.270 nan 0.000 0.462 88 D N 0.949 121.268 120.400 -0.136 0.000 2.380 88 D HA 0.105 4.745 4.640 -0.001 0.000 0.230 88 D C -1.782 174.453 176.300 -0.107 0.000 1.154 88 D CA -2.315 51.619 54.000 -0.110 0.000 0.859 88 D CB 1.719 42.452 40.800 -0.112 0.000 1.045 88 D HN -0.119 nan 8.370 nan 0.000 0.495 89 P HA -0.110 nan 4.420 nan 0.000 0.218 89 P C 0.943 178.208 177.300 -0.058 0.000 1.148 89 P CA 0.811 63.866 63.100 -0.075 0.000 0.822 89 P CB 0.257 31.925 31.700 -0.052 0.000 0.784 90 A N -0.759 122.038 122.820 -0.038 0.000 2.066 90 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 90 A C 1.105 178.669 177.584 -0.033 0.000 1.157 90 A CA 0.772 52.798 52.037 -0.018 0.000 0.670 90 A CB -0.863 18.149 19.000 0.020 0.000 0.804 90 A HN 0.089 nan 8.150 nan 0.000 0.453 91 V N 0.661 120.535 119.914 -0.067 0.000 2.348 91 V HA 0.249 4.368 4.120 -0.001 0.000 0.270 91 V C 0.866 176.878 176.094 -0.136 0.000 1.037 91 V CA 0.051 62.298 62.300 -0.089 0.000 0.872 91 V CB 1.040 32.795 31.823 -0.114 0.000 1.002 91 V HN 0.555 nan 8.190 nan 0.000 0.464 92 E N 3.754 123.883 120.200 -0.118 0.000 2.175 92 E HA 0.290 4.640 4.350 -0.001 0.000 0.195 92 E C 0.349 176.823 176.600 -0.210 0.000 0.934 92 E CA 0.370 56.682 56.400 -0.147 0.000 0.870 92 E CB 0.288 29.941 29.700 -0.078 0.000 0.838 92 E HN 0.654 nan 8.360 nan 0.000 0.474 93 L N 0.432 121.573 121.223 -0.135 0.000 2.375 93 L HA 0.182 4.521 4.340 -0.001 0.000 0.271 93 L C 0.401 177.184 176.870 -0.146 0.000 1.107 93 L CA -0.511 54.271 54.840 -0.098 0.000 0.806 93 L CB 0.755 42.817 42.059 0.005 0.000 1.146 93 L HN 0.270 nan 8.230 nan 0.000 0.447 94 W N 0.160 121.399 121.300 -0.101 0.000 2.402 94 W HA -0.169 4.490 4.660 -0.001 0.000 0.286 94 W C 2.672 179.122 176.519 -0.115 0.000 1.221 94 W CA 1.065 58.346 57.345 -0.106 0.000 1.257 94 W CB -0.396 29.014 29.460 -0.084 0.000 1.120 94 W HN 0.725 nan 8.180 nan 0.000 0.551 95 S N -1.501 114.261 115.700 0.103 0.000 2.428 95 S HA -0.128 4.342 4.470 -0.001 0.000 0.230 95 S C 1.634 176.193 174.600 -0.069 0.000 1.014 95 S CA 1.475 59.679 58.200 0.007 0.000 0.957 95 S CB -0.954 62.235 63.200 -0.018 0.000 0.784 95 S HN 0.156 nan 8.310 nan 0.000 0.499 96 T N 3.864 118.397 114.554 -0.035 0.000 2.622 96 T HA -0.027 4.323 4.350 -0.001 0.000 0.266 96 T C -0.637 174.012 174.700 -0.085 0.000 1.047 96 T CA 1.880 63.985 62.100 0.007 0.000 1.159 96 T CB -1.480 67.442 68.868 0.090 0.000 0.863 96 T HN 0.394 nan 8.240 nan 0.000 0.422 97 P HA -0.044 nan 4.420 nan 0.000 0.216 97 P C 1.702 178.674 177.300 -0.546 0.000 1.150 97 P CA 0.794 63.659 63.100 -0.392 0.000 0.843 97 P CB -0.177 31.187 31.700 -0.561 0.000 0.787 98 L N -1.455 119.521 121.223 -0.412 0.000 2.017 98 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 98 L C 1.925 178.880 176.870 0.142 0.000 1.073 98 L CA 1.754 56.498 54.840 -0.160 0.000 0.745 98 L CB -0.621 41.425 42.059 -0.022 0.000 0.894 98 L HN -0.017 nan 8.230 nan 0.000 0.432 99 L N -1.612 119.585 121.223 -0.044 0.000 2.162 99 L HA -0.112 4.227 4.340 -0.001 0.000 0.205 99 L C 1.659 178.628 176.870 0.165 0.000 1.086 99 L CA 1.730 56.516 54.840 -0.090 0.000 0.778 99 L CB -0.830 40.776 42.059 -0.755 0.000 0.928 99 L HN 0.261 nan 8.230 nan 0.000 0.446 100 Y N -2.562 117.917 120.300 0.297 0.000 2.499 100 Y HA 0.315 4.864 4.550 -0.001 0.000 0.253 100 Y C 0.385 176.383 175.900 0.163 0.000 1.105 100 Y CA -0.676 57.582 58.100 0.264 0.000 1.240 100 Y CB 1.010 39.575 38.460 0.176 0.000 1.289 100 Y HN -0.218 nan 8.280 nan 0.000 0.534 101 L N 3.008 124.274 121.223 0.071 0.000 2.262 101 L HA 0.265 4.605 4.340 -0.001 0.000 0.288 101 L C 1.139 177.923 176.870 -0.144 0.000 1.035 101 L CA -0.304 54.529 54.840 -0.011 0.000 0.820 101 L CB 1.425 43.453 42.059 -0.053 0.000 1.204 101 L HN 0.215 nan 8.230 nan 0.000 0.424 102 K N 1.922 122.372 120.400 0.083 0.000 2.288 102 K HA -0.044 4.275 4.320 -0.001 0.000 0.201 102 K C 1.562 178.110 176.600 -0.087 0.000 1.048 102 K CA 1.119 57.460 56.287 0.090 0.000 0.956 102 K CB -0.015 32.691 32.500 0.343 0.000 0.746 102 K HN 0.666 nan 8.250 nan 0.000 0.461 103 G N 1.440 110.249 108.800 0.016 0.000 2.433 103 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.216 103 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.216 103 G C 1.259 176.121 174.900 -0.062 0.000 1.186 103 G CA 0.745 45.884 45.100 0.066 0.000 0.779 103 G HN 0.381 nan 8.290 nan 0.000 0.543 104 F N 1.486 121.295 119.950 -0.234 0.000 2.091 104 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 104 F C 2.687 178.311 175.800 -0.294 0.000 1.103 104 F CA 2.356 60.189 58.000 -0.279 0.000 1.228 104 F CB -0.539 38.283 39.000 -0.297 0.000 0.984 104 F HN 0.346 nan 8.300 nan 0.000 0.477 105 H N -0.627 118.273 119.070 -0.283 0.000 2.353 105 H HA -0.077 4.478 4.556 -0.001 0.000 0.300 105 H C 2.379 177.266 175.328 -0.735 0.000 1.090 105 H CA 0.915 56.624 56.048 -0.566 0.000 1.327 105 H CB -0.417 28.864 29.762 -0.802 0.000 1.383 105 H HN 0.391 nan 8.280 nan 0.000 0.508 106 A N 1.064 123.498 122.820 -0.643 0.000 1.858 106 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 106 A C 2.355 179.866 177.584 -0.122 0.000 1.190 106 A CA 1.552 53.447 52.037 -0.236 0.000 0.617 106 A CB -0.758 18.248 19.000 0.010 0.000 0.827 106 A HN 0.305 nan 8.150 nan 0.000 0.443 107 I N -0.286 120.110 120.570 -0.290 0.000 2.091 107 I HA -0.337 3.833 4.170 -0.001 0.000 0.239 107 I C 2.704 178.730 176.117 -0.152 0.000 1.061 107 I CA 1.633 62.737 61.300 -0.328 0.000 1.317 107 I CB -0.444 37.200 38.000 -0.593 0.000 1.031 107 I HN 0.302 nan 8.210 nan 0.000 0.401 108 Q N 0.345 119.937 119.800 -0.346 0.000 2.135 108 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 108 Q C 2.389 178.355 176.000 -0.056 0.000 0.981 108 Q CA 1.741 57.400 55.803 -0.240 0.000 0.856 108 Q CB -0.828 27.675 28.738 -0.391 0.000 0.902 108 Q HN 0.453 nan 8.270 nan 0.000 0.425 109 S N 0.441 116.131 115.700 -0.017 0.000 2.368 109 S HA -0.144 4.325 4.470 -0.001 0.000 0.224 109 S C 1.709 176.362 174.600 0.087 0.000 1.029 109 S CA 1.082 59.333 58.200 0.084 0.000 0.988 109 S CB -0.426 62.898 63.200 0.206 0.000 0.838 109 S HN 0.583 nan 8.310 nan 0.000 0.462 110 Y N 2.706 123.011 120.300 0.007 0.000 2.256 110 Y HA -0.110 4.439 4.550 -0.001 0.000 0.288 110 Y C 2.052 177.987 175.900 0.057 0.000 1.155 110 Y CA 1.324 59.434 58.100 0.015 0.000 1.203 110 Y CB -0.315 38.128 38.460 -0.028 0.000 0.980 110 Y HN 0.056 nan 8.280 nan 0.000 0.530 111 R N 0.087 120.307 120.500 -0.466 0.000 2.096 111 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 111 R C 1.996 178.207 176.300 -0.148 0.000 1.127 111 R CA 1.585 57.432 56.100 -0.422 0.000 0.968 111 R CB -0.320 29.918 30.300 -0.103 0.000 0.861 111 R HN 0.378 nan 8.270 nan 0.000 0.440 112 I N 1.006 121.546 120.570 -0.050 0.000 2.252 112 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 112 I C 2.591 178.756 176.117 0.079 0.000 1.102 112 I CA 1.850 63.173 61.300 0.038 0.000 1.385 112 I CB -1.699 36.313 38.000 0.020 0.000 1.064 112 I HN 0.286 nan 8.210 nan 0.000 0.414 113 T N -1.941 112.620 114.554 0.011 0.000 2.867 113 T HA -0.227 4.122 4.350 -0.001 0.000 0.268 113 T C 1.944 176.704 174.700 0.101 0.000 1.057 113 T CA 1.494 63.632 62.100 0.064 0.000 1.136 113 T CB -0.662 68.233 68.868 0.045 0.000 0.874 113 T HN 0.310 nan 8.240 nan 0.000 0.466 114 H N 0.372 119.334 119.070 -0.181 0.000 2.326 114 H HA -0.041 4.515 4.556 -0.001 0.000 0.301 114 H C 1.993 177.368 175.328 0.077 0.000 1.081 114 H CA 1.724 57.704 56.048 -0.113 0.000 1.334 114 H CB -0.947 28.573 29.762 -0.404 0.000 1.385 114 H HN 0.471 nan 8.280 nan 0.000 0.504 115 Y N 0.671 120.923 120.300 -0.080 0.000 2.069 115 Y HA -0.276 4.274 4.550 -0.000 0.000 0.278 115 Y C 2.318 178.203 175.900 -0.025 0.000 1.175 115 Y CA 2.168 60.220 58.100 -0.080 0.000 1.134 115 Y CB -0.692 37.750 38.460 -0.030 0.000 0.965 115 Y HN 0.245 nan 8.280 nan 0.000 0.498 116 L N -0.961 120.280 121.223 0.031 0.000 2.083 116 L HA -0.253 4.086 4.340 -0.001 0.000 0.209 116 L C 2.590 179.440 176.870 -0.033 0.000 1.083 116 L CA 1.347 56.166 54.840 -0.035 0.000 0.752 116 L CB -0.767 41.362 42.059 0.117 0.000 0.899 116 L HN 0.542 nan 8.230 nan 0.000 0.433 117 W N 1.402 122.629 121.300 -0.121 0.000 2.354 117 W HA -0.214 4.445 4.660 -0.001 0.000 0.315 117 W C 2.105 178.544 176.519 -0.133 0.000 1.206 117 W CA 1.543 58.841 57.345 -0.078 0.000 1.290 117 W CB -0.192 29.272 29.460 0.007 0.000 1.152 117 W HN 0.263 nan 8.180 nan 0.000 0.489 118 N N 0.381 119.049 118.700 -0.052 0.000 2.364 118 N HA -0.147 4.592 4.740 -0.001 0.000 0.183 118 N C 1.306 176.650 175.510 -0.276 0.000 1.022 118 N CA 1.153 54.095 53.050 -0.180 0.000 0.883 118 N CB -0.589 37.770 38.487 -0.213 0.000 0.965 118 N HN 0.311 nan 8.380 nan 0.000 0.438 119 Q N 0.543 120.121 119.800 -0.370 0.000 2.322 119 Q HA 0.150 4.490 4.340 -0.001 0.000 0.203 119 Q C -0.119 175.727 176.000 -0.257 0.000 0.923 119 Q CA -0.182 55.413 55.803 -0.347 0.000 0.949 119 Q CB -0.304 28.152 28.738 -0.471 0.000 1.039 119 Q HN 0.290 nan 8.270 nan 0.000 0.496 120 N N 1.348 119.876 118.700 -0.287 0.000 2.708 120 N HA -0.194 4.546 4.740 -0.001 0.000 0.251 120 N C -0.681 174.690 175.510 -0.232 0.000 1.123 120 N CA 0.518 53.391 53.050 -0.295 0.000 0.739 120 N CB -0.443 37.910 38.487 -0.225 0.000 1.113 120 N HN 0.374 nan 8.380 nan 0.000 0.561 121 R N 1.062 121.448 120.500 -0.190 0.000 3.956 121 R HA 0.164 4.504 4.340 -0.001 0.000 0.237 121 R C 1.141 177.402 176.300 -0.065 0.000 1.552 121 R CA -0.207 55.829 56.100 -0.106 0.000 1.529 121 R CB 0.358 30.621 30.300 -0.062 0.000 1.376 121 R HN 0.165 nan 8.270 nan 0.000 0.733 122 K N -0.050 120.266 120.400 -0.140 0.000 2.167 122 K HA -0.044 4.276 4.320 -0.001 0.000 0.203 122 K C 1.817 178.470 176.600 0.090 0.000 1.052 122 K CA 0.809 57.035 56.287 -0.102 0.000 0.956 122 K CB 0.145 32.403 32.500 -0.403 0.000 0.735 122 K HN 0.112 nan 8.250 nan 0.000 0.451 123 S N 1.226 116.949 115.700 0.038 0.000 2.399 123 S HA -0.029 4.440 4.470 -0.001 0.000 0.231 123 S C 1.668 176.337 174.600 0.115 0.000 1.022 123 S CA 0.677 58.921 58.200 0.072 0.000 0.983 123 S CB -0.006 63.209 63.200 0.025 0.000 0.803 123 S HN 0.224 nan 8.310 nan 0.000 0.480 124 L N 0.822 122.104 121.223 0.099 0.000 2.162 124 L HA 0.153 4.492 4.340 -0.001 0.000 0.205 124 L C 2.434 179.423 176.870 0.198 0.000 1.086 124 L CA 1.472 56.393 54.840 0.136 0.000 0.778 124 L CB -1.296 40.806 42.059 0.072 0.000 0.928 124 L HN 0.357 nan 8.230 nan 0.000 0.446 125 A N 0.155 123.085 122.820 0.183 0.000 1.902 125 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 125 A C 2.217 179.895 177.584 0.157 0.000 1.181 125 A CA 1.275 53.432 52.037 0.200 0.000 0.623 125 A CB -0.524 18.675 19.000 0.331 0.000 0.818 125 A HN 0.451 nan 8.150 nan 0.000 0.443 126 L N -2.006 119.328 121.223 0.186 0.000 2.027 126 L HA -0.187 4.153 4.340 -0.001 0.000 0.206 126 L C 2.620 179.554 176.870 0.108 0.000 1.074 126 L CA 1.934 56.847 54.840 0.122 0.000 0.745 126 L CB -0.749 41.405 42.059 0.159 0.000 0.898 126 L HN 0.633 nan 8.230 nan 0.000 0.433 127 Y N 0.987 121.311 120.300 0.040 0.000 2.114 127 Y HA -0.291 4.258 4.550 -0.001 0.000 0.282 127 Y C 2.341 178.251 175.900 0.018 0.000 1.165 127 Y CA 1.714 59.829 58.100 0.024 0.000 1.148 127 Y CB -0.350 38.121 38.460 0.019 0.000 0.972 127 Y HN 0.010 nan 8.280 nan 0.000 0.504 128 L N 0.229 121.424 121.223 -0.047 0.000 2.141 128 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 128 L C 2.727 179.533 176.870 -0.106 0.000 1.094 128 L CA 1.619 56.380 54.840 -0.132 0.000 0.763 128 L CB -0.669 41.419 42.059 0.049 0.000 0.908 128 L HN 0.359 nan 8.230 nan 0.000 0.437 129 Q N 0.542 120.310 119.800 -0.053 0.000 2.096 129 Q HA -0.266 4.074 4.340 -0.001 0.000 0.204 129 Q C 2.065 178.025 176.000 -0.066 0.000 0.982 129 Q CA 1.906 57.684 55.803 -0.043 0.000 0.850 129 Q CB -0.122 28.570 28.738 -0.076 0.000 0.901 129 Q HN 0.541 nan 8.270 nan 0.000 0.422 130 N N -0.712 117.922 118.700 -0.110 0.000 2.106 130 N HA -0.190 4.549 4.740 -0.001 0.000 0.188 130 N C 1.706 177.111 175.510 -0.176 0.000 1.029 130 N CA 1.133 54.110 53.050 -0.122 0.000 0.848 130 N CB 0.056 38.473 38.487 -0.117 0.000 1.007 130 N HN 0.271 nan 8.380 nan 0.000 0.423 131 Q N 0.985 120.609 119.800 -0.293 0.000 2.096 131 Q HA -0.104 4.236 4.340 -0.001 0.000 0.204 131 Q C 2.351 178.213 176.000 -0.230 0.000 0.982 131 Q CA 0.979 56.600 55.803 -0.302 0.000 0.850 131 Q CB -0.464 28.033 28.738 -0.400 0.000 0.901 131 Q HN 0.559 nan 8.270 nan 0.000 0.422 132 I N 0.143 120.644 120.570 -0.115 0.000 2.127 132 I HA -0.282 3.888 4.170 -0.001 0.000 0.241 132 I C 2.577 178.701 176.117 0.011 0.000 1.075 132 I CA 1.298 62.615 61.300 0.028 0.000 1.334 132 I CB -0.406 37.706 38.000 0.186 0.000 1.040 132 I HN 0.126 nan 8.210 nan 0.000 0.405 133 S N 0.138 115.838 115.700 -0.001 0.000 2.383 133 S HA -0.142 4.328 4.470 -0.001 0.000 0.229 133 S C 2.031 176.607 174.600 -0.040 0.000 1.030 133 S CA 1.378 59.582 58.200 0.006 0.000 1.002 133 S CB -0.180 63.017 63.200 -0.006 0.000 0.829 133 S HN 0.235 nan 8.310 nan 0.000 0.467 134 V N 1.466 121.317 119.914 -0.105 0.000 2.323 134 V HA -0.007 4.112 4.120 -0.001 0.000 0.244 134 V C 2.771 178.760 176.094 -0.175 0.000 1.041 134 V CA 1.626 63.855 62.300 -0.118 0.000 1.025 134 V CB -1.109 30.636 31.823 -0.130 0.000 0.656 134 V HN 0.580 nan 8.190 nan 0.000 0.451 135 A N -0.983 121.630 122.820 -0.346 0.000 1.929 135 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 135 A C 1.820 179.073 177.584 -0.552 0.000 1.176 135 A CA 1.657 53.330 52.037 -0.607 0.000 0.628 135 A CB -0.374 17.956 19.000 -1.116 0.000 0.816 135 A HN 0.586 nan 8.150 nan 0.000 0.444 136 F N -1.181 118.801 119.950 0.053 0.000 2.817 136 F HA 0.176 4.702 4.527 -0.001 0.000 0.333 136 F C -0.115 175.728 175.800 0.072 0.000 1.085 136 F CA -0.080 57.972 58.000 0.086 0.000 1.170 136 F CB 0.691 39.763 39.000 0.120 0.000 1.066 136 F HN 0.104 nan 8.300 nan 0.000 0.564 137 D N 1.281 121.775 120.400 0.157 0.000 2.837 137 D HA -0.137 4.503 4.640 -0.001 0.000 0.230 137 D C -0.642 175.727 176.300 0.116 0.000 1.152 137 D CA 0.402 54.464 54.000 0.103 0.000 0.736 137 D CB -1.773 39.078 40.800 0.084 0.000 1.084 137 D HN 0.105 nan 8.370 nan 0.000 0.429 138 V N 0.445 120.453 119.914 0.157 0.000 2.531 138 V HA 0.343 4.462 4.120 -0.001 0.000 0.301 138 V C 0.009 176.166 176.094 0.106 0.000 1.034 138 V CA -0.763 61.618 62.300 0.135 0.000 0.865 138 V CB 2.470 34.420 31.823 0.211 0.000 0.995 138 V HN -0.042 nan 8.190 nan 0.000 0.424 139 D N 4.934 125.364 120.400 0.049 0.000 2.472 139 D HA 0.491 5.131 4.640 -0.001 0.000 0.234 139 D C -0.691 175.615 176.300 0.010 0.000 1.088 139 D CA -0.110 53.907 54.000 0.028 0.000 0.882 139 D CB 0.824 41.628 40.800 0.007 0.000 1.037 139 D HN 0.458 nan 8.370 nan 0.000 0.520 140 I N 3.331 123.918 120.570 0.029 0.000 2.406 140 I HA 0.152 4.321 4.170 -0.001 0.000 0.290 140 I C 0.466 176.591 176.117 0.014 0.000 0.999 140 I CA -0.958 60.337 61.300 -0.009 0.000 1.124 140 I CB 1.720 39.699 38.000 -0.035 0.000 1.289 140 I HN 0.292 nan 8.210 nan 0.000 0.441 141 H N 8.057 127.062 119.070 -0.108 0.000 2.764 141 H HA 0.132 4.687 4.556 -0.001 0.000 0.341 141 H C -1.847 173.423 175.328 -0.097 0.000 1.072 141 H CA -1.231 54.730 56.048 -0.144 0.000 1.444 141 H CB 1.846 31.474 29.762 -0.224 0.000 1.458 141 H HN 0.343 nan 8.280 nan 0.000 0.572 142 P HA -0.162 nan 4.420 nan 0.000 0.217 142 P C 0.838 178.099 177.300 -0.064 0.000 1.151 142 P CA 2.125 65.113 63.100 -0.187 0.000 0.849 142 P CB 0.059 31.503 31.700 -0.427 0.000 0.787 143 A N -1.234 121.416 122.820 -0.283 0.000 2.235 143 A HA 0.306 4.625 4.320 -0.001 0.000 0.208 143 A C 1.237 178.861 177.584 0.066 0.000 1.172 143 A CA 0.460 52.410 52.037 -0.145 0.000 0.786 143 A CB -1.121 17.724 19.000 -0.257 0.000 0.804 143 A HN 0.244 nan 8.150 nan 0.000 0.479 144 A N 0.087 122.931 122.820 0.040 0.000 2.406 144 A HA 0.457 4.776 4.320 -0.001 0.000 0.243 144 A C 0.282 177.807 177.584 -0.098 0.000 1.082 144 A CA 0.033 52.038 52.037 -0.053 0.000 0.786 144 A CB 0.133 19.034 19.000 -0.165 0.000 1.029 144 A HN 0.363 nan 8.150 nan 0.000 0.495 145 K N 1.247 121.591 120.400 -0.093 0.000 2.449 145 K HA 0.529 4.848 4.320 -0.001 0.000 0.257 145 K C -1.383 175.168 176.600 -0.080 0.000 0.989 145 K CA 0.146 56.385 56.287 -0.080 0.000 0.916 145 K CB 1.069 33.581 32.500 0.020 0.000 1.136 145 K HN 0.618 nan 8.250 nan 0.000 0.439 146 I N 2.178 122.711 120.570 -0.061 0.000 2.406 146 I HA 0.291 4.460 4.170 -0.001 0.000 0.290 146 I C 0.962 177.089 176.117 0.016 0.000 0.999 146 I CA -0.740 60.517 61.300 -0.072 0.000 1.124 146 I CB 1.874 39.741 38.000 -0.221 0.000 1.289 146 I HN 0.647 nan 8.210 nan 0.000 0.441 147 G N 4.786 113.573 108.800 -0.022 0.000 2.514 147 G HA2 0.240 4.199 3.960 -0.001 0.000 0.245 147 G HA3 0.240 4.199 3.960 -0.001 0.000 0.245 147 G C -0.254 174.653 174.900 0.011 0.000 1.488 147 G CA -0.102 44.987 45.100 -0.019 0.000 1.063 147 G HN 0.772 nan 8.290 nan 0.000 0.557 148 H N -3.635 115.433 119.070 -0.004 0.000 2.864 148 H HA 0.492 5.047 4.556 -0.001 0.000 0.354 148 H C 0.631 175.959 175.328 0.000 0.000 1.208 148 H CA -0.368 55.676 56.048 -0.006 0.000 1.191 148 H CB 1.226 30.993 29.762 0.009 0.000 1.889 148 H HN 1.561 nan 8.280 nan 0.000 0.574 149 G N 0.432 109.341 108.800 0.182 0.000 2.143 149 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.248 149 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.248 149 G C -0.242 174.682 174.900 0.039 0.000 0.991 149 G CA 0.437 45.601 45.100 0.106 0.000 0.689 149 G HN 0.507 nan 8.290 nan 0.000 0.522 153 D N 4.118 124.555 120.400 0.062 0.000 2.383 153 D HA 0.079 4.718 4.640 -0.001 0.000 0.252 153 D C 0.419 176.645 176.300 -0.123 0.000 1.166 153 D CA 1.072 54.987 54.000 -0.142 0.000 0.879 153 D CB 0.371 41.061 40.800 -0.184 0.000 1.164 153 D HN 0.411 nan 8.370 nan 0.000 0.462 154 H N 2.124 121.229 119.070 0.057 0.000 2.630 154 H HA -0.163 4.392 4.556 -0.001 0.000 0.301 154 H C 0.421 175.777 175.328 0.048 0.000 0.887 154 H CA 0.680 56.758 56.048 0.051 0.000 0.977 154 H CB -1.316 28.463 29.762 0.029 0.000 1.596 154 H HN 0.454 nan 8.280 nan 0.000 0.320 155 A N 2.845 125.760 122.820 0.158 0.000 2.238 155 A HA 0.043 4.362 4.320 -0.001 0.000 0.208 155 A C 1.250 178.880 177.584 0.078 0.000 1.177 155 A CA 0.345 52.450 52.037 0.113 0.000 0.804 155 A CB 0.202 19.308 19.000 0.176 0.000 0.823 155 A HN 0.529 nan 8.150 nan 0.000 0.482 156 T N 0.225 114.835 114.554 0.092 0.000 2.934 156 T HA 0.380 4.730 4.350 -0.001 0.000 0.306 156 T C 1.476 176.189 174.700 0.022 0.000 1.042 156 T CA 1.338 63.478 62.100 0.067 0.000 1.145 156 T CB 0.566 69.472 68.868 0.064 0.000 0.982 156 T HN 1.323 nan 8.240 nan 0.000 0.544 157 G N 3.078 111.887 108.800 0.015 0.000 2.179 157 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.260 157 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.260 157 G C 0.289 175.161 174.900 -0.047 0.000 0.977 157 G CA -0.207 44.885 45.100 -0.013 0.000 0.641 157 G HN 0.732 nan 8.290 nan 0.000 0.533 158 I N 0.895 121.421 120.570 -0.073 0.000 2.648 158 I HA 0.367 4.537 4.170 -0.001 0.000 0.284 158 I C 0.330 176.380 176.117 -0.112 0.000 1.153 158 I CA 0.024 61.228 61.300 -0.159 0.000 1.426 158 I CB 1.248 39.059 38.000 -0.316 0.000 1.381 158 I HN -0.072 nan 8.210 nan 0.000 0.571 159 V N 7.337 127.173 119.914 -0.131 0.000 2.567 159 V HA 0.321 4.441 4.120 -0.001 0.000 0.298 159 V C -0.420 175.596 176.094 -0.130 0.000 1.047 159 V CA -0.589 61.653 62.300 -0.096 0.000 0.880 159 V CB 1.885 33.667 31.823 -0.068 0.000 1.009 159 V HN 0.366 nan 8.190 nan 0.000 0.429 160 V N 3.820 123.655 119.914 -0.131 0.000 2.487 160 V HA 0.787 4.906 4.120 -0.001 0.000 0.298 160 V C 0.795 176.751 176.094 -0.230 0.000 1.028 160 V CA -0.205 61.989 62.300 -0.177 0.000 0.860 160 V CB 1.850 33.578 31.823 -0.158 0.000 0.991 160 V HN 0.902 nan 8.190 nan 0.000 0.427 161 G N 1.884 110.429 108.800 -0.425 0.000 2.547 161 G HA2 0.354 4.313 3.960 -0.001 0.000 0.291 161 G HA3 0.354 4.313 3.960 -0.001 0.000 0.291 161 G C 0.584 175.092 174.900 -0.652 0.000 1.211 161 G CA -0.141 44.502 45.100 -0.762 0.000 0.950 161 G HN 0.812 nan 8.290 nan 0.000 0.504 162 E N -1.229 118.610 120.200 -0.602 0.000 2.160 162 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 162 E C 1.732 178.258 176.600 -0.123 0.000 0.991 162 E CA 1.627 57.765 56.400 -0.437 0.000 0.810 162 E CB 0.105 29.481 29.700 -0.539 0.000 0.742 162 E HN 0.427 nan 8.360 nan 0.000 0.466 163 T N 0.037 114.682 114.554 0.152 0.000 3.054 163 T HA 0.149 4.498 4.350 -0.001 0.000 0.255 163 T C 0.273 175.031 174.700 0.098 0.000 1.035 163 T CA -0.167 62.032 62.100 0.165 0.000 0.941 163 T CB 0.594 69.586 68.868 0.205 0.000 1.026 163 T HN -0.039 nan 8.240 nan 0.000 0.533 164 S N 1.636 117.337 115.700 0.002 0.000 2.573 164 S HA 0.330 4.800 4.470 -0.001 0.000 0.277 164 S C 0.037 174.619 174.600 -0.030 0.000 1.346 164 S CA -0.449 57.740 58.200 -0.019 0.000 1.034 164 S CB 0.855 63.989 63.200 -0.109 0.000 0.879 164 S HN 0.156 nan 8.310 nan 0.000 0.528 165 V N 2.953 122.852 119.914 -0.026 0.000 2.525 165 V HA 0.425 4.544 4.120 -0.001 0.000 0.299 165 V C -0.613 175.453 176.094 -0.047 0.000 1.034 165 V CA -0.435 61.847 62.300 -0.031 0.000 0.863 165 V CB 1.321 33.139 31.823 -0.009 0.000 0.999 165 V HN 0.737 nan 8.190 nan 0.000 0.423 166 I N 4.204 124.738 120.570 -0.060 0.000 2.382 166 I HA 0.463 4.632 4.170 -0.001 0.000 0.286 166 I C 0.434 176.508 176.117 -0.071 0.000 1.002 166 I CA -0.364 60.899 61.300 -0.061 0.000 1.135 166 I CB 1.722 39.697 38.000 -0.042 0.000 1.288 166 I HN 0.611 nan 8.210 nan 0.000 0.448 167 E N 4.388 124.535 120.200 -0.088 0.000 2.602 167 E HA 0.282 4.631 4.350 -0.001 0.000 0.255 167 E C -0.336 176.174 176.600 -0.151 0.000 1.268 167 E CA -0.882 55.453 56.400 -0.109 0.000 1.007 167 E CB 0.703 30.338 29.700 -0.109 0.000 1.208 167 E HN 0.458 nan 8.360 nan 0.000 0.584 168 N N 1.234 119.811 118.700 -0.205 0.000 2.415 168 N HA -0.034 4.705 4.740 -0.001 0.000 0.248 168 N C -0.544 174.852 175.510 -0.191 0.000 1.271 168 N CA 0.510 53.391 53.050 -0.282 0.000 0.913 168 N CB 0.200 38.438 38.487 -0.416 0.000 1.129 168 N HN 0.469 nan 8.380 nan 0.000 0.444 169 D N -1.972 118.345 120.400 -0.138 0.000 3.059 169 D HA -0.153 4.487 4.640 -0.001 0.000 0.220 169 D C -0.648 175.608 176.300 -0.074 0.000 1.169 169 D CA 0.543 54.502 54.000 -0.069 0.000 0.902 169 D CB -1.165 39.606 40.800 -0.048 0.000 1.116 169 D HN 0.144 nan 8.370 nan 0.000 0.417 170 V N 0.352 120.220 119.914 -0.077 0.000 2.686 170 V HA 0.358 4.477 4.120 -0.001 0.000 0.295 170 V C 0.811 176.914 176.094 0.014 0.000 1.055 170 V CA 0.086 62.353 62.300 -0.055 0.000 1.050 170 V CB 1.831 33.624 31.823 -0.049 0.000 0.984 170 V HN 0.128 nan 8.190 nan 0.000 0.482 171 S N 5.181 120.887 115.700 0.010 0.000 2.454 171 S HA 0.729 5.198 4.470 -0.001 0.000 0.306 171 S C -0.546 174.066 174.600 0.020 0.000 1.100 171 S CA -0.402 57.822 58.200 0.038 0.000 1.087 171 S CB 0.997 64.206 63.200 0.016 0.000 1.019 171 S HN 0.510 nan 8.310 nan 0.000 0.480 172 I N 3.715 124.306 120.570 0.035 0.000 2.534 172 I HA 0.381 4.550 4.170 -0.001 0.000 0.288 172 I C -0.653 175.409 176.117 -0.091 0.000 1.077 172 I CA -0.584 60.661 61.300 -0.091 0.000 1.051 172 I CB 1.559 39.383 38.000 -0.293 0.000 1.234 172 I HN 0.352 nan 8.210 nan 0.000 0.425 173 L N 4.054 125.229 121.223 -0.080 0.000 2.544 173 L HA 0.380 4.719 4.340 -0.001 0.000 0.256 173 L C 0.305 177.143 176.870 -0.054 0.000 1.097 173 L CA -1.062 53.763 54.840 -0.026 0.000 0.812 173 L CB 0.449 42.520 42.059 0.020 0.000 1.440 173 L HN 0.570 nan 8.230 nan 0.000 0.496 174 Q N 0.880 120.692 119.800 0.019 0.000 2.333 174 Q HA 0.017 4.357 4.340 -0.001 0.000 0.299 174 Q C 0.708 176.686 176.000 -0.037 0.000 1.067 174 Q CA 0.719 56.524 55.803 0.003 0.000 0.943 174 Q CB -0.130 28.632 28.738 0.040 0.000 1.233 174 Q HN 0.863 nan 8.270 nan 0.000 0.401 175 G N 1.180 109.950 108.800 -0.050 0.000 2.184 175 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.264 175 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.264 175 G C 0.068 174.924 174.900 -0.074 0.000 0.975 175 G CA 0.103 45.172 45.100 -0.051 0.000 0.642 175 G HN 0.615 nan 8.290 nan 0.000 0.536 176 V N 1.438 121.285 119.914 -0.111 0.000 2.637 176 V HA 0.520 4.639 4.120 -0.001 0.000 0.296 176 V C 0.837 176.850 176.094 -0.135 0.000 1.046 176 V CA 0.769 62.992 62.300 -0.127 0.000 1.066 176 V CB 1.451 33.171 31.823 -0.171 0.000 0.968 176 V HN 0.309 nan 8.190 nan 0.000 0.483 177 T N 6.365 120.858 114.554 -0.101 0.000 2.856 177 T HA 0.600 4.949 4.350 -0.001 0.000 0.283 177 T C -0.420 174.229 174.700 -0.086 0.000 1.008 177 T CA -0.421 61.623 62.100 -0.092 0.000 0.997 177 T CB 1.119 69.952 68.868 -0.058 0.000 0.992 177 T HN 0.391 nan 8.240 nan 0.000 0.454 178 L N 3.322 124.488 121.223 -0.095 0.000 2.337 178 L HA 0.647 4.987 4.340 -0.001 0.000 0.269 178 L C 0.725 177.577 176.870 -0.030 0.000 1.018 178 L CA -0.476 54.322 54.840 -0.069 0.000 0.876 178 L CB 0.432 42.432 42.059 -0.099 0.000 1.236 178 L HN 1.005 nan 8.230 nan 0.000 0.436 179 G N 1.451 110.280 108.800 0.049 0.000 2.619 179 G HA2 0.354 4.313 3.960 -0.001 0.000 0.686 179 G HA3 0.354 4.313 3.960 -0.001 0.000 0.686 179 G C -0.298 174.757 174.900 0.258 0.000 1.256 179 G CA -0.363 44.857 45.100 0.200 0.000 0.826 179 G HN 1.116 nan 8.290 nan 0.000 0.619 180 G N -0.804 108.085 108.800 0.149 0.000 3.226 180 G HA2 0.599 4.559 3.960 -0.001 0.000 0.685 180 G HA3 0.599 4.559 3.960 -0.001 0.000 0.685 180 G C -0.287 174.614 174.900 0.001 0.000 1.207 180 G CA 0.439 45.563 45.100 0.040 0.000 0.877 180 G HN 2.232 nan 8.290 nan 0.000 0.585 181 T N 0.502 115.036 114.554 -0.032 0.000 2.669 181 T HA 0.753 5.102 4.350 -0.001 0.000 0.283 181 T C 1.182 175.869 174.700 -0.023 0.000 1.019 181 T CA 0.073 62.159 62.100 -0.023 0.000 1.039 181 T CB 1.217 70.067 68.868 -0.029 0.000 1.374 181 T HN 2.065 nan 8.240 nan 0.000 0.523 182 G N 2.468 111.257 108.800 -0.018 0.000 2.711 182 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.301 182 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.301 182 G C 0.250 175.137 174.900 -0.021 0.000 0.524 182 G CA 0.307 45.397 45.100 -0.016 0.000 1.327 182 G HN 0.579 nan 8.290 nan 0.000 0.244 183 K N 0.961 121.350 120.400 -0.019 0.000 4.634 183 K HA -0.190 4.130 4.320 -0.001 0.000 0.377 183 K C 0.779 177.362 176.600 -0.029 0.000 0.733 183 K CA 1.391 57.666 56.287 -0.020 0.000 0.858 183 K CB -0.172 32.321 32.500 -0.011 0.000 2.004 183 K HN 0.861 nan 8.250 nan 0.000 0.310 184 E N 0.208 120.381 120.200 -0.045 0.000 2.450 184 E HA 0.553 4.903 4.350 -0.001 0.000 0.248 184 E C -0.192 176.380 176.600 -0.046 0.000 0.930 184 E CA -0.937 55.434 56.400 -0.049 0.000 0.854 184 E CB 1.272 30.930 29.700 -0.070 0.000 1.355 184 E HN 0.591 nan 8.360 nan 0.000 0.402 185 S N -1.442 114.232 115.700 -0.043 0.000 2.661 185 S HA 0.663 5.132 4.470 -0.001 0.000 0.285 185 S C -0.070 174.503 174.600 -0.044 0.000 1.138 185 S CA -0.348 57.828 58.200 -0.040 0.000 0.855 185 S CB 1.500 64.693 63.200 -0.013 0.000 1.136 185 S HN 1.030 nan 8.310 nan 0.000 0.484 186 G N 1.076 109.854 108.800 -0.036 0.000 2.487 186 G HA2 0.147 4.107 3.960 -0.001 0.000 0.243 186 G HA3 0.147 4.107 3.960 -0.001 0.000 0.243 186 G C -0.136 174.736 174.900 -0.046 0.000 0.918 186 G CA 0.305 45.391 45.100 -0.024 0.000 1.260 186 G HN 1.610 nan 8.290 nan 0.000 0.408 187 D N -0.446 119.919 120.400 -0.058 0.000 3.293 187 D HA -0.131 4.508 4.640 -0.001 0.000 0.252 187 D C 1.200 177.415 176.300 -0.143 0.000 1.073 187 D CA 1.138 55.098 54.000 -0.068 0.000 0.957 187 D CB -0.391 40.393 40.800 -0.027 0.000 0.987 187 D HN 0.806 nan 8.370 nan 0.000 0.422 188 R N 0.380 120.691 120.500 -0.314 0.000 2.404 188 R HA 0.252 4.592 4.340 -0.001 0.000 0.237 188 R C 0.280 176.317 176.300 -0.438 0.000 0.907 188 R CA 0.170 56.012 56.100 -0.430 0.000 1.063 188 R CB 0.435 30.359 30.300 -0.627 0.000 1.134 188 R HN 0.396 nan 8.270 nan 0.000 0.529 189 H N -0.097 118.951 119.070 -0.037 0.000 2.569 189 H HA 0.363 4.918 4.556 -0.001 0.000 0.357 189 H C -2.380 172.924 175.328 -0.040 0.000 1.153 189 H CA -2.497 53.525 56.048 -0.044 0.000 1.193 189 H CB 1.410 31.138 29.762 -0.057 0.000 1.602 189 H HN -0.215 nan 8.280 nan 0.000 0.523 190 P HA -0.072 nan 4.420 nan 0.000 0.269 190 P C -0.750 176.559 177.300 0.015 0.000 1.205 190 P CA 0.131 63.247 63.100 0.028 0.000 0.780 190 P CB 0.585 32.289 31.700 0.006 0.000 0.858 191 K N 1.406 121.803 120.400 -0.005 0.000 2.527 191 K HA 0.312 4.631 4.320 -0.001 0.000 0.240 191 K C -1.100 175.480 176.600 -0.033 0.000 0.989 191 K CA -0.663 55.615 56.287 -0.014 0.000 0.985 191 K CB 0.948 33.443 32.500 -0.009 0.000 1.221 191 K HN 0.130 nan 8.250 nan 0.000 0.458 192 V N 4.834 124.721 119.914 -0.045 0.000 2.389 192 V HA 0.216 4.335 4.120 -0.001 0.000 0.264 192 V C 0.775 176.818 176.094 -0.085 0.000 1.049 192 V CA -0.571 61.690 62.300 -0.066 0.000 0.932 192 V CB 0.401 32.183 31.823 -0.068 0.000 1.011 192 V HN 0.448 nan 8.190 nan 0.000 0.475 193 R N 3.081 123.519 120.500 -0.103 0.000 2.517 193 R HA 0.340 4.680 4.340 -0.001 0.000 0.250 193 R C 0.489 176.663 176.300 -0.210 0.000 1.213 193 R CA -0.664 55.359 56.100 -0.127 0.000 1.146 193 R CB 0.666 30.902 30.300 -0.106 0.000 1.279 193 R HN 0.914 nan 8.270 nan 0.000 0.597 194 E N -0.904 119.137 120.200 -0.265 0.000 2.390 194 E HA 0.268 4.617 4.350 -0.001 0.000 0.261 194 E C 0.315 176.478 176.600 -0.729 0.000 1.076 194 E CA 0.124 56.299 56.400 -0.375 0.000 0.905 194 E CB 0.398 29.924 29.700 -0.291 0.000 0.984 194 E HN 0.691 nan 8.360 nan 0.000 0.427 195 G N 1.398 109.823 108.800 -0.625 0.000 2.162 195 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.260 195 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.260 195 G C 0.362 175.005 174.900 -0.428 0.000 0.976 195 G CA 0.197 44.855 45.100 -0.736 0.000 0.655 195 G HN 0.459 nan 8.290 nan 0.000 0.533 199 G N 3.680 112.462 108.800 -0.029 0.000 2.594 199 G HA2 0.529 4.488 3.960 -0.001 0.000 0.243 199 G HA3 0.529 4.488 3.960 -0.001 0.000 0.243 199 G C 0.444 175.327 174.900 -0.027 0.000 1.229 199 G CA 0.030 45.118 45.100 -0.020 0.000 0.843 199 G HN 0.881 nan 8.290 nan 0.000 0.578 200 A N -0.282 122.529 122.820 -0.016 0.000 2.565 200 A HA 0.494 4.813 4.320 -0.001 0.000 0.237 200 A C 1.752 179.320 177.584 -0.027 0.000 1.053 200 A CA 1.306 53.333 52.037 -0.018 0.000 0.755 200 A CB -0.432 18.565 19.000 -0.005 0.000 0.980 200 A HN 2.641 nan 8.150 nan 0.000 0.506 201 G N 0.716 109.494 108.800 -0.036 0.000 2.184 201 G HA2 0.105 4.064 3.960 -0.001 0.000 0.264 201 G HA3 0.105 4.064 3.960 -0.001 0.000 0.264 201 G C 0.662 175.539 174.900 -0.037 0.000 0.975 201 G CA 0.677 45.756 45.100 -0.035 0.000 0.642 201 G HN 2.269 nan 8.290 nan 0.000 0.536 202 A N -0.284 122.510 122.820 -0.042 0.000 2.445 202 A HA 0.643 4.962 4.320 -0.001 0.000 0.242 202 A C 0.434 177.990 177.584 -0.046 0.000 1.075 202 A CA 0.799 52.812 52.037 -0.041 0.000 0.777 202 A CB 0.380 19.355 19.000 -0.042 0.000 1.013 202 A HN 0.454 nan 8.150 nan 0.000 0.493 203 K N 1.541 121.919 120.400 -0.037 0.000 2.579 203 K HA 0.515 4.835 4.320 -0.001 0.000 0.250 203 K C -1.482 175.101 176.600 -0.028 0.000 0.952 203 K CA 0.093 56.360 56.287 -0.035 0.000 0.857 203 K CB 1.553 34.038 32.500 -0.026 0.000 1.123 203 K HN 0.634 nan 8.250 nan 0.000 0.433 204 I N 5.667 126.219 120.570 -0.030 0.000 2.359 204 I HA 0.304 4.474 4.170 -0.001 0.000 0.284 204 I C -0.734 175.379 176.117 -0.007 0.000 1.018 204 I CA -0.627 60.660 61.300 -0.022 0.000 1.173 204 I CB 0.691 38.672 38.000 -0.032 0.000 1.326 204 I HN 0.329 nan 8.210 nan 0.000 0.462 205 L N 5.827 127.048 121.223 -0.003 0.000 2.334 205 L HA 0.871 5.211 4.340 -0.001 0.000 0.276 205 L C 0.499 177.368 176.870 -0.001 0.000 1.014 205 L CA -0.636 54.208 54.840 0.007 0.000 0.815 205 L CB 1.786 43.846 42.059 0.001 0.000 1.268 205 L HN 0.800 nan 8.230 nan 0.000 0.428 206 G N 1.851 110.648 108.800 -0.005 0.000 2.712 206 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.686 206 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.686 206 G C -0.681 174.201 174.900 -0.030 0.000 1.321 206 G CA -0.823 44.256 45.100 -0.034 0.000 0.813 206 G HN 0.745 nan 8.290 nan 0.000 0.599 207 N N 0.449 119.118 118.700 -0.051 0.000 2.434 207 N HA 0.403 5.143 4.740 -0.001 0.000 0.273 207 N C 0.429 175.926 175.510 -0.021 0.000 1.210 207 N CA 0.507 53.535 53.050 -0.037 0.000 0.992 207 N CB -0.741 37.715 38.487 -0.053 0.000 1.355 207 N HN 1.091 nan 8.380 nan 0.000 0.495 208 I N -1.453 119.110 120.570 -0.012 0.000 2.913 208 I HA 0.525 4.695 4.170 -0.001 0.000 0.302 208 I C -0.719 175.392 176.117 -0.011 0.000 1.246 208 I CA -1.004 60.290 61.300 -0.011 0.000 1.010 208 I CB 2.125 40.118 38.000 -0.011 0.000 1.259 208 I HN -0.039 nan 8.210 nan 0.000 0.434 209 E N 3.705 123.899 120.200 -0.010 0.000 2.229 209 E HA 0.332 4.681 4.350 -0.001 0.000 0.283 209 E C -0.869 175.719 176.600 -0.020 0.000 1.030 209 E CA -0.546 55.846 56.400 -0.014 0.000 0.836 209 E CB 2.506 32.201 29.700 -0.008 0.000 1.068 209 E HN 0.448 nan 8.360 nan 0.000 0.401 210 V N 3.116 123.011 119.914 -0.032 0.000 2.318 210 V HA 0.247 4.367 4.120 -0.001 0.000 0.271 210 V C 0.872 176.932 176.094 -0.058 0.000 1.030 210 V CA -0.697 61.578 62.300 -0.042 0.000 0.844 210 V CB 1.070 32.863 31.823 -0.050 0.000 1.015 210 V HN 0.711 nan 8.190 nan 0.000 0.460 211 G N 4.454 113.226 108.800 -0.046 0.000 2.544 211 G HA2 0.261 4.220 3.960 -0.001 0.000 0.242 211 G HA3 0.261 4.220 3.960 -0.001 0.000 0.242 211 G C 0.141 174.969 174.900 -0.119 0.000 1.247 211 G CA -0.617 44.451 45.100 -0.053 0.000 0.840 211 G HN 0.916 nan 8.290 nan 0.000 0.578 212 K N 0.258 120.571 120.400 -0.144 0.000 2.524 212 K HA 0.060 4.379 4.320 -0.001 0.000 0.279 212 K C -0.531 175.850 176.600 -0.365 0.000 0.993 212 K CA -0.057 56.063 56.287 -0.278 0.000 1.030 212 K CB 0.057 32.456 32.500 -0.168 0.000 0.891 212 K HN 0.649 nan 8.250 nan 0.000 0.488 213 Y N -1.423 118.668 120.300 -0.349 0.000 4.668 213 Y HA -0.329 4.221 4.550 -0.001 0.000 0.234 213 Y C 0.532 176.266 175.900 -0.276 0.000 1.056 213 Y CA 0.443 58.311 58.100 -0.387 0.000 2.025 213 Y CB -2.107 35.940 38.460 -0.689 0.000 1.613 213 Y HN 0.829 nan 8.280 nan 0.000 0.653 214 A N 0.294 123.039 122.820 -0.126 0.000 2.366 214 A HA 0.620 4.939 4.320 -0.001 0.000 0.249 214 A C 0.251 177.819 177.584 -0.027 0.000 1.084 214 A CA -0.295 51.713 52.037 -0.049 0.000 0.794 214 A CB 0.519 19.489 19.000 -0.050 0.000 1.034 214 A HN 0.204 nan 8.150 nan 0.000 0.491 215 K N 1.282 121.683 120.400 0.000 0.000 2.394 215 K HA 0.492 4.811 4.320 -0.001 0.000 0.260 215 K C -0.923 175.674 176.600 -0.005 0.000 0.967 215 K CA -0.186 56.101 56.287 0.001 0.000 0.855 215 K CB 1.277 33.788 32.500 0.019 0.000 1.101 215 K HN 0.489 nan 8.250 nan 0.000 0.433 216 I N 2.434 122.994 120.570 -0.016 0.000 2.353 216 I HA 0.352 4.521 4.170 -0.001 0.000 0.293 216 I C 1.109 177.217 176.117 -0.014 0.000 0.992 216 I CA -0.687 60.602 61.300 -0.017 0.000 1.268 216 I CB 1.012 38.995 38.000 -0.028 0.000 1.387 216 I HN 0.607 nan 8.210 nan 0.000 0.478 217 G N 3.891 112.685 108.800 -0.010 0.000 2.539 217 G HA2 0.493 4.452 3.960 -0.001 0.000 0.258 217 G HA3 0.493 4.452 3.960 -0.001 0.000 0.258 217 G C 0.047 174.940 174.900 -0.013 0.000 1.202 217 G CA -0.395 44.700 45.100 -0.009 0.000 0.851 217 G HN 0.830 nan 8.290 nan 0.000 0.556 218 A N 0.822 123.635 122.820 -0.011 0.000 2.466 218 A HA 0.339 4.659 4.320 -0.001 0.000 0.238 218 A C 1.207 178.782 177.584 -0.015 0.000 1.074 218 A CA 0.239 52.267 52.037 -0.014 0.000 0.774 218 A CB -0.099 18.894 19.000 -0.011 0.000 1.015 218 A HN 1.007 nan 8.150 nan 0.000 0.498 219 N N -0.363 118.326 118.700 -0.018 0.000 2.661 219 N HA -0.151 4.589 4.740 -0.001 0.000 0.249 219 N C -0.060 175.440 175.510 -0.017 0.000 1.142 219 N CA 1.428 54.467 53.050 -0.018 0.000 0.727 219 N CB -1.534 36.944 38.487 -0.015 0.000 1.099 219 N HN 0.587 nan 8.380 nan 0.000 0.558 220 S N -0.304 115.386 115.700 -0.018 0.000 2.580 220 S HA 0.421 4.891 4.470 -0.001 0.000 0.274 220 S C 0.628 175.217 174.600 -0.018 0.000 1.329 220 S CA -0.536 57.654 58.200 -0.016 0.000 1.036 220 S CB 1.986 65.177 63.200 -0.015 0.000 0.919 220 S HN 0.065 nan 8.310 nan 0.000 0.515 221 V N 3.585 123.490 119.914 -0.014 0.000 2.284 221 V HA 0.244 4.363 4.120 -0.001 0.000 0.274 221 V C -0.396 175.690 176.094 -0.013 0.000 1.023 221 V CA -0.663 61.628 62.300 -0.014 0.000 0.808 221 V CB 1.120 32.936 31.823 -0.012 0.000 1.035 221 V HN 0.654 nan 8.190 nan 0.000 0.445 222 V N 7.002 126.907 119.914 -0.015 0.000 2.356 222 V HA 0.249 4.368 4.120 -0.001 0.000 0.258 222 V C 0.874 176.961 176.094 -0.012 0.000 1.065 222 V CA 0.146 62.438 62.300 -0.013 0.000 0.935 222 V CB 0.926 32.739 31.823 -0.017 0.000 1.061 222 V HN 0.764 nan 8.190 nan 0.000 0.484 223 L N 3.109 124.327 121.223 -0.010 0.000 2.590 223 L HA 0.336 4.675 4.340 -0.001 0.000 0.227 223 L C 0.702 177.567 176.870 -0.009 0.000 1.099 223 L CA 0.285 55.119 54.840 -0.009 0.000 0.872 223 L CB 0.087 42.141 42.059 -0.009 0.000 1.088 223 L HN 0.515 nan 8.230 nan 0.000 0.479 224 N N -0.208 118.488 118.700 -0.007 0.000 2.384 224 N HA 0.375 5.114 4.740 -0.001 0.000 0.301 224 N C -2.534 172.973 175.510 -0.005 0.000 1.133 224 N CA -1.691 51.356 53.050 -0.006 0.000 0.853 224 N CB 1.257 39.742 38.487 -0.003 0.000 1.241 224 N HN -0.287 nan 8.380 nan 0.000 0.502 225 P HA -0.005 nan 4.420 nan 0.000 0.264 225 P C -0.634 176.666 177.300 -0.000 0.000 1.183 225 P CA 0.112 63.210 63.100 -0.003 0.000 0.763 225 P CB 0.543 32.243 31.700 -0.000 0.000 0.807 226 V N 5.936 125.848 119.914 -0.003 0.000 2.384 226 V HA 0.343 4.462 4.120 -0.001 0.000 0.287 226 V C -1.877 174.222 176.094 0.008 0.000 1.020 226 V CA -1.972 60.329 62.300 0.001 0.000 0.850 226 V CB 1.391 33.209 31.823 -0.007 0.000 0.987 226 V HN 0.553 nan 8.190 nan 0.000 0.436 227 P HA 0.198 nan 4.420 nan 0.000 0.274 227 P C -0.165 177.169 177.300 0.056 0.000 1.246 227 P CA -0.457 62.669 63.100 0.043 0.000 0.795 227 P CB 0.677 32.410 31.700 0.055 0.000 1.006 228 E N -0.001 120.251 120.200 0.086 0.000 2.467 228 E HA -0.112 4.237 4.350 -0.001 0.000 0.264 228 E C -0.225 176.503 176.600 0.214 0.000 1.020 228 E CA 0.468 56.926 56.400 0.096 0.000 0.945 228 E CB -0.379 29.465 29.700 0.239 0.000 0.942 228 E HN 0.416 nan 8.360 nan 0.000 0.449 229 Y N -2.063 118.295 120.300 0.098 0.000 4.899 229 Y HA -0.334 4.216 4.550 -0.001 0.000 0.241 229 Y C 0.483 176.416 175.900 0.054 0.000 0.976 229 Y CA 0.563 58.715 58.100 0.086 0.000 1.952 229 Y CB -1.913 36.581 38.460 0.057 0.000 1.496 229 Y HN 0.586 nan 8.280 nan 0.000 0.545 230 A N 0.302 123.199 122.820 0.127 0.000 2.340 230 A HA 0.637 4.957 4.320 -0.001 0.000 0.268 230 A C 0.540 178.157 177.584 0.054 0.000 1.100 230 A CA 0.270 52.359 52.037 0.086 0.000 0.803 230 A CB 0.433 19.470 19.000 0.061 0.000 1.043 230 A HN 0.187 nan 8.150 nan 0.000 0.488 231 T N 1.397 115.979 114.554 0.046 0.000 2.837 231 T HA 0.605 4.954 4.350 -0.001 0.000 0.285 231 T C 0.008 174.720 174.700 0.019 0.000 0.984 231 T CA 0.316 62.433 62.100 0.029 0.000 1.049 231 T CB 1.264 70.150 68.868 0.030 0.000 0.947 231 T HN 1.084 nan 8.240 nan 0.000 0.472 232 A N 2.078 124.903 122.820 0.009 0.000 2.355 232 A HA 0.942 5.262 4.320 -0.001 0.000 0.317 232 A C -0.540 177.044 177.584 0.001 0.000 1.094 232 A CA -0.736 51.303 52.037 0.004 0.000 0.764 232 A CB 1.257 20.256 19.000 -0.001 0.000 1.230 232 A HN 1.105 nan 8.150 nan 0.000 0.448 233 A N 0.740 123.561 122.820 0.000 0.000 2.594 233 A HA 1.018 5.337 4.320 -0.001 0.000 0.291 233 A C 0.155 177.737 177.584 -0.003 0.000 1.105 233 A CA 0.024 52.060 52.037 -0.002 0.000 0.694 233 A CB 0.997 19.997 19.000 0.000 0.000 1.291 233 A HN 2.904 nan 8.150 nan 0.000 0.410 234 G N -1.820 106.977 108.800 -0.004 0.000 2.663 234 G HA2 0.440 4.399 3.960 -0.001 0.000 0.686 234 G HA3 0.440 4.399 3.960 -0.001 0.000 0.686 234 G C -0.600 174.297 174.900 -0.006 0.000 1.288 234 G CA 0.197 45.294 45.100 -0.005 0.000 0.836 234 G HN 2.295 nan 8.290 nan 0.000 0.584 235 V N 2.166 122.076 119.914 -0.006 0.000 2.482 235 V HA 0.786 4.905 4.120 -0.001 0.000 0.295 235 V C -1.410 174.681 176.094 -0.006 0.000 1.026 235 V CA -0.744 61.552 62.300 -0.007 0.000 0.856 235 V CB 1.242 33.060 31.823 -0.008 0.000 1.001 235 V HN 1.186 nan 8.190 nan 0.000 0.424 236 P HA 0.400 nan 4.420 nan 0.000 0.270 236 P C -0.079 177.218 177.300 -0.005 0.000 1.227 236 P CA -0.063 63.034 63.100 -0.006 0.000 0.788 236 P CB 0.694 32.391 31.700 -0.005 0.000 0.926 237 A N 1.645 124.462 122.820 -0.006 0.000 2.351 237 A HA 0.549 4.869 4.320 -0.001 0.000 0.257 237 A C 0.519 178.102 177.584 -0.002 0.000 1.087 237 A CA -0.398 51.636 52.037 -0.005 0.000 0.798 237 A CB 0.115 19.111 19.000 -0.006 0.000 1.033 237 A HN 0.782 nan 8.150 nan 0.000 0.488 238 R N 1.196 121.696 120.500 0.000 0.000 2.698 238 R HA 0.595 4.934 4.340 -0.001 0.000 0.275 238 R C -1.185 175.119 176.300 0.006 0.000 1.001 238 R CA -0.921 55.181 56.100 0.003 0.000 0.896 238 R CB 0.731 31.032 30.300 0.003 0.000 1.218 238 R HN 0.397 nan 8.270 nan 0.000 0.462 239 I N 2.381 122.957 120.570 0.009 0.000 2.754 239 I HA 0.137 4.306 4.170 -0.001 0.000 0.285 239 I C 0.590 176.714 176.117 0.013 0.000 1.166 239 I CA -0.366 60.942 61.300 0.013 0.000 1.417 239 I CB 0.717 38.728 38.000 0.018 0.000 1.382 239 I HN 0.469 nan 8.210 nan 0.000 0.588 240 V N 0.000 119.924 119.914 0.016 0.000 2.409 240 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 240 V CA 0.000 62.309 62.300 0.015 0.000 1.235 240 V CB 0.000 31.831 31.823 0.013 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556