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 3lc9_1_A DATA FIRST_RESID 6 DATA SEQUENCE YPIINFTTAG ATVQSYTNFI RAVRGRLTXX XXXXXXXXVL PNcVGLPINQ DATA SEQUENCE RFILVELSNH AELSVTLALD VcNAYVVGYR AGNSAYFFHP DNQEDAEAIT DATA SEQUENCE HLFTDVQNRY TFAFGGNYDR LEQLAGNLRE NIELGNGPLE EAISALYYYS DATA SEQUENCE TGGTQLPTLA RSFIICIQMI SEAARFQYIE GEM 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.942 175.900 0.070 0.000 1.272 6 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 6 Y CB 0.000 38.513 38.460 0.089 0.000 1.050 7 P HA 0.286 nan 4.420 nan 0.000 0.268 7 P C -0.683 176.724 177.300 0.177 0.000 1.204 7 P CA 0.367 63.562 63.100 0.160 0.000 0.768 7 P CB 0.943 32.721 31.700 0.130 0.000 0.842 8 I N 3.769 124.432 120.570 0.155 0.000 2.354 8 I HA 0.358 4.527 4.170 -0.001 0.000 0.292 8 I C 0.452 176.664 176.117 0.159 0.000 0.989 8 I CA -0.754 60.644 61.300 0.164 0.000 1.188 8 I CB 1.285 39.376 38.000 0.151 0.000 1.342 8 I HN 0.175 nan 8.210 nan 0.000 0.457 9 I N 6.660 127.348 120.570 0.196 0.000 2.382 9 I HA 0.262 4.431 4.170 -0.001 0.000 0.285 9 I C -0.467 175.802 176.117 0.254 0.000 1.007 9 I CA -0.546 60.897 61.300 0.239 0.000 1.142 9 I CB 0.976 39.150 38.000 0.291 0.000 1.289 9 I HN 0.547 nan 8.210 nan 0.000 0.453 10 N N 6.775 125.584 118.700 0.182 0.000 2.479 10 N HA 0.456 5.196 4.740 -0.001 0.000 0.285 10 N C -1.152 174.376 175.510 0.030 0.000 1.075 10 N CA -0.156 52.949 53.050 0.093 0.000 0.967 10 N CB 2.397 40.916 38.487 0.054 0.000 1.137 10 N HN 0.354 nan 8.380 nan 0.000 0.472 11 F N 0.457 120.202 119.950 -0.341 0.000 2.588 11 F HA 0.283 4.809 4.527 -0.002 0.000 0.314 11 F C -0.603 175.008 175.800 -0.316 0.000 1.134 11 F CA -0.542 57.136 58.000 -0.536 0.000 0.961 11 F CB 1.905 40.019 39.000 -1.477 0.000 1.239 11 F HN 0.229 nan 8.300 nan 0.000 0.448 12 T N 2.352 116.280 114.554 -1.042 0.000 2.856 12 T HA 0.347 4.696 4.350 -0.001 0.000 0.283 12 T C 0.924 174.943 174.700 -1.135 0.000 1.008 12 T CA 0.230 61.832 62.100 -0.830 0.000 0.997 12 T CB 1.380 69.966 68.868 -0.470 0.000 0.992 12 T HN 0.817 nan 8.240 nan 0.000 0.454 13 T N 1.539 115.713 114.554 -0.634 0.000 3.055 13 T HA 0.251 4.601 4.350 -0.001 0.000 0.265 13 T C 1.026 175.510 174.700 -0.360 0.000 1.111 13 T CA 0.359 62.241 62.100 -0.363 0.000 1.118 13 T CB -0.221 68.598 68.868 -0.081 0.000 0.909 13 T HN 0.749 nan 8.240 nan 0.000 0.501 14 A N 1.173 123.652 122.820 -0.568 0.000 2.444 14 A HA 0.555 4.875 4.320 -0.001 0.000 0.287 14 A C 1.553 178.899 177.584 -0.396 0.000 1.195 14 A CA 0.007 51.529 52.037 -0.860 0.000 0.858 14 A CB -1.392 17.134 19.000 -0.791 0.000 1.117 14 A HN 1.407 nan 8.150 nan 0.000 0.521 15 G N 1.426 110.119 108.800 -0.177 0.000 2.198 15 G HA2 0.139 4.098 3.960 -0.001 0.000 0.257 15 G HA3 0.139 4.098 3.960 -0.001 0.000 0.257 15 G C 0.479 175.354 174.900 -0.041 0.000 1.042 15 G CA 0.356 45.428 45.100 -0.046 0.000 0.791 15 G HN 2.083 nan 8.290 nan 0.000 0.502 16 A N 0.109 122.902 122.820 -0.046 0.000 2.440 16 A HA 0.750 5.069 4.320 -0.001 0.000 0.251 16 A C 0.954 178.601 177.584 0.105 0.000 1.089 16 A CA 1.193 53.244 52.037 0.023 0.000 0.779 16 A CB 0.375 19.412 19.000 0.061 0.000 1.022 16 A HN 1.845 nan 8.150 nan 0.000 0.492 17 T N -1.169 113.479 114.554 0.157 0.000 2.940 17 T HA 0.461 4.810 4.350 -0.001 0.000 0.288 17 T C 0.964 175.790 174.700 0.209 0.000 1.045 17 T CA -0.135 62.052 62.100 0.146 0.000 1.018 17 T CB 0.925 69.861 68.868 0.113 0.000 1.151 17 T HN 0.406 nan 8.240 nan 0.000 0.529 18 V N 0.859 120.872 119.914 0.165 0.000 2.392 18 V HA -0.147 3.973 4.120 -0.001 0.000 0.249 18 V C 2.922 179.154 176.094 0.229 0.000 1.059 18 V CA 2.143 64.561 62.300 0.198 0.000 1.051 18 V CB -1.052 30.850 31.823 0.133 0.000 0.658 18 V HN 0.927 nan 8.190 nan 0.000 0.455 19 Q N 1.079 120.983 119.800 0.174 0.000 2.046 19 Q HA -0.153 4.186 4.340 -0.001 0.000 0.200 19 Q C 2.474 178.584 176.000 0.184 0.000 0.975 19 Q CA 2.216 58.108 55.803 0.149 0.000 0.836 19 Q CB -0.485 28.318 28.738 0.109 0.000 0.896 19 Q HN 0.767 nan 8.270 nan 0.000 0.428 20 S N -0.971 114.868 115.700 0.233 0.000 2.383 20 S HA -0.194 4.275 4.470 -0.001 0.000 0.227 20 S C 2.020 176.886 174.600 0.444 0.000 1.026 20 S CA 1.072 59.453 58.200 0.302 0.000 0.981 20 S CB -0.886 62.478 63.200 0.273 0.000 0.818 20 S HN 0.570 nan 8.310 nan 0.000 0.472 21 Y N 2.597 123.101 120.300 0.339 0.000 2.200 21 Y HA -0.032 4.517 4.550 -0.001 0.000 0.290 21 Y C 2.547 178.501 175.900 0.090 0.000 1.137 21 Y CA 1.921 60.115 58.100 0.158 0.000 1.163 21 Y CB -0.956 37.584 38.460 0.133 0.000 0.988 21 Y HN 0.278 nan 8.280 nan 0.000 0.518 22 T N 1.025 115.608 114.554 0.047 0.000 2.746 22 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 22 T C 1.631 176.287 174.700 -0.074 0.000 1.039 22 T CA 1.529 63.591 62.100 -0.062 0.000 1.142 22 T CB -0.295 68.614 68.868 0.068 0.000 0.866 22 T HN 0.402 nan 8.240 nan 0.000 0.444 23 N N 0.988 119.708 118.700 0.033 0.000 2.120 23 N HA -0.071 4.668 4.740 -0.001 0.000 0.188 23 N C 1.581 177.127 175.510 0.060 0.000 1.024 23 N CA 0.851 53.934 53.050 0.054 0.000 0.852 23 N CB -0.602 37.949 38.487 0.106 0.000 1.003 23 N HN 0.336 nan 8.380 nan 0.000 0.424 24 F N 2.358 122.250 119.950 -0.097 0.000 2.065 24 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 24 F C 1.998 177.659 175.800 -0.232 0.000 1.112 24 F CA 1.150 59.056 58.000 -0.156 0.000 1.212 24 F CB -0.397 38.410 39.000 -0.322 0.000 0.975 24 F HN -0.125 nan 8.300 nan 0.000 0.476 25 I N 0.642 120.821 120.570 -0.651 0.000 2.252 25 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 25 I C 2.512 178.421 176.117 -0.347 0.000 1.102 25 I CA 1.231 62.128 61.300 -0.672 0.000 1.385 25 I CB -1.478 36.148 38.000 -0.623 0.000 1.064 25 I HN 0.201 nan 8.210 nan 0.000 0.414 26 R N 0.858 121.232 120.500 -0.211 0.000 2.083 26 R HA -0.162 4.177 4.340 -0.001 0.000 0.237 26 R C 2.414 178.663 176.300 -0.086 0.000 1.137 26 R CA 1.723 57.757 56.100 -0.110 0.000 0.951 26 R CB -0.482 29.783 30.300 -0.059 0.000 0.851 26 R HN 0.382 nan 8.270 nan 0.000 0.434 27 A N 0.660 123.434 122.820 -0.077 0.000 1.883 27 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 27 A C 2.391 179.942 177.584 -0.055 0.000 1.186 27 A CA 1.686 53.708 52.037 -0.025 0.000 0.624 27 A CB -0.706 18.323 19.000 0.049 0.000 0.822 27 A HN 0.131 nan 8.150 nan 0.000 0.444 28 V N 0.411 120.230 119.914 -0.159 0.000 2.255 28 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 28 V C 2.711 178.744 176.094 -0.101 0.000 1.051 28 V CA 2.302 64.505 62.300 -0.162 0.000 1.018 28 V CB -0.854 30.769 31.823 -0.332 0.000 0.641 28 V HN 0.665 nan 8.190 nan 0.000 0.445 29 R N 0.565 121.004 120.500 -0.102 0.000 2.103 29 R HA -0.184 4.156 4.340 -0.001 0.000 0.242 29 R C 2.225 178.564 176.300 0.065 0.000 1.142 29 R CA 1.983 58.083 56.100 -0.001 0.000 0.960 29 R CB -0.865 29.436 30.300 0.003 0.000 0.858 29 R HN 0.560 nan 8.270 nan 0.000 0.439 30 G N -0.137 108.675 108.800 0.020 0.000 2.498 30 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.219 30 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.219 30 G C 1.381 176.306 174.900 0.042 0.000 1.119 30 G CA 0.235 45.355 45.100 0.034 0.000 0.766 30 G HN 0.292 nan 8.290 nan 0.000 0.552 31 R N -1.392 119.122 120.500 0.025 0.000 2.334 31 R HA 0.312 4.651 4.340 -0.001 0.000 0.212 31 R C 0.025 176.321 176.300 -0.007 0.000 0.897 31 R CA -0.417 55.694 56.100 0.019 0.000 1.056 31 R CB 0.036 30.350 30.300 0.024 0.000 1.046 31 R HN 0.154 nan 8.270 nan 0.000 0.513 32 L N 0.345 121.551 121.223 -0.028 0.000 2.417 32 L HA 0.257 4.597 4.340 -0.001 0.000 0.268 32 L C 0.443 177.232 176.870 -0.135 0.000 1.158 32 L CA 0.807 55.552 54.840 -0.158 0.000 0.819 32 L CB 1.300 43.149 42.059 -0.351 0.000 1.112 32 L HN 0.057 nan 8.230 nan 0.000 0.458 45 L N 5.675 126.845 121.223 -0.088 0.000 2.431 45 L HA 0.538 4.877 4.340 -0.001 0.000 0.266 45 L C -1.667 175.187 176.870 -0.027 0.000 0.978 45 L CA -1.638 53.179 54.840 -0.037 0.000 0.822 45 L CB 2.747 44.784 42.059 -0.037 0.000 1.310 45 L HN 0.309 nan 8.230 nan 0.000 0.409 46 P HA -0.166 nan 4.420 nan 0.000 0.218 46 P C -0.757 176.543 177.300 -0.000 0.000 1.152 46 P CA 1.447 64.550 63.100 0.004 0.000 0.857 46 P CB 0.015 31.719 31.700 0.007 0.000 0.787 47 N N -3.465 115.228 118.700 -0.012 0.000 2.308 47 N HA 0.313 5.053 4.740 -0.001 0.000 0.283 47 N C -1.572 173.918 175.510 -0.034 0.000 1.105 47 N CA -0.905 52.134 53.050 -0.017 0.000 0.840 47 N CB 1.008 39.488 38.487 -0.012 0.000 1.633 47 N HN -0.280 nan 8.380 nan 0.000 0.476 48 c N 2.404 120.977 118.600 -0.044 0.000 2.394 48 c HA 0.487 5.057 4.570 -0.001 0.000 0.362 48 c C 1.472 175.525 174.090 -0.061 0.000 1.268 48 c CA 0.029 56.317 56.329 -0.068 0.000 1.828 48 c CB -0.562 41.888 42.510 -0.101 0.000 2.442 48 c HN 0.673 nan 8.230 nan 0.000 0.549 49 V N 2.681 122.559 119.914 -0.060 0.000 4.397 49 V HA 0.420 4.539 4.120 -0.001 0.000 0.158 49 V C 1.474 177.536 176.094 -0.052 0.000 1.309 49 V CA 0.858 63.129 62.300 -0.049 0.000 1.184 49 V CB -1.081 30.721 31.823 -0.034 0.000 1.330 49 V HN 0.638 nan 8.190 nan 0.000 0.607 50 G N 1.303 110.075 108.800 -0.047 0.000 3.397 50 G HA2 0.478 4.437 3.960 -0.001 0.000 0.248 50 G HA3 0.478 4.437 3.960 -0.001 0.000 0.248 50 G C -0.256 174.612 174.900 -0.053 0.000 1.284 50 G CA 0.270 45.344 45.100 -0.044 0.000 1.570 50 G HN 0.366 nan 8.290 nan 0.000 0.587 51 L N 0.502 121.683 121.223 -0.070 0.000 2.409 51 L HA 0.441 4.781 4.340 -0.001 0.000 0.272 51 L C -2.292 174.519 176.870 -0.098 0.000 0.980 51 L CA -2.119 52.670 54.840 -0.085 0.000 0.826 51 L CB 3.192 45.186 42.059 -0.109 0.000 1.268 51 L HN -0.038 nan 8.230 nan 0.000 0.407 52 P HA 0.180 nan 4.420 nan 0.000 0.272 52 P C 0.523 177.752 177.300 -0.118 0.000 1.223 52 P CA -0.313 62.729 63.100 -0.096 0.000 0.784 52 P CB 0.819 32.470 31.700 -0.081 0.000 0.923 53 I N 1.174 121.658 120.570 -0.144 0.000 2.830 53 I HA -0.154 4.015 4.170 -0.001 0.000 0.263 53 I C 1.879 177.981 176.117 -0.025 0.000 1.230 53 I CA 0.887 62.104 61.300 -0.138 0.000 1.480 53 I CB -0.922 36.873 38.000 -0.341 0.000 1.095 53 I HN 0.409 nan 8.210 nan 0.000 0.455 54 N N 1.434 120.056 118.700 -0.129 0.000 2.550 54 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 54 N C 0.920 176.321 175.510 -0.181 0.000 1.110 54 N CA 0.702 53.610 53.050 -0.237 0.000 0.912 54 N CB -0.128 38.245 38.487 -0.190 0.000 0.968 54 N HN 0.656 nan 8.380 nan 0.000 0.448 55 Q N -1.333 118.455 119.800 -0.020 0.000 1.989 55 Q HA 0.285 4.625 4.340 -0.001 0.000 0.215 55 Q C 0.889 176.906 176.000 0.028 0.000 0.809 55 Q CA -0.566 55.263 55.803 0.043 0.000 1.024 55 Q CB 0.277 29.006 28.738 -0.014 0.000 1.236 55 Q HN -0.051 nan 8.270 nan 0.000 0.429 56 R N 0.409 120.895 120.500 -0.022 0.000 2.240 56 R HA 0.223 4.562 4.340 -0.001 0.000 0.203 56 R C -0.731 175.224 176.300 -0.574 0.000 1.011 56 R CA 0.664 56.542 56.100 -0.370 0.000 1.007 56 R CB 0.324 30.260 30.300 -0.607 0.000 0.911 56 R HN 0.119 nan 8.270 nan 0.000 0.468 57 F N 0.023 120.005 119.950 0.052 0.000 2.577 57 F HA 0.497 5.024 4.527 -0.001 0.000 0.318 57 F C 0.167 175.949 175.800 -0.030 0.000 1.065 57 F CA -1.233 56.681 58.000 -0.144 0.000 0.929 57 F CB 1.435 40.083 39.000 -0.587 0.000 1.237 57 F HN -0.252 nan 8.300 nan 0.000 0.468 58 I N 2.596 123.276 120.570 0.182 0.000 2.404 58 I HA 0.499 4.668 4.170 -0.001 0.000 0.293 58 I C -1.099 175.099 176.117 0.136 0.000 0.992 58 I CA -0.814 60.577 61.300 0.153 0.000 1.149 58 I CB 1.697 39.763 38.000 0.109 0.000 1.315 58 I HN 0.307 nan 8.210 nan 0.000 0.446 59 L N 6.088 127.406 121.223 0.157 0.000 2.295 59 L HA 0.545 4.884 4.340 -0.001 0.000 0.285 59 L C -0.531 176.471 176.870 0.220 0.000 1.035 59 L CA -0.900 54.048 54.840 0.180 0.000 0.806 59 L CB 1.888 44.063 42.059 0.194 0.000 1.214 59 L HN 0.380 nan 8.230 nan 0.000 0.426 60 V N 3.043 123.108 119.914 0.251 0.000 2.349 60 V HA 0.189 4.308 4.120 -0.001 0.000 0.284 60 V C 0.037 176.280 176.094 0.250 0.000 1.014 60 V CA -0.564 61.910 62.300 0.290 0.000 0.826 60 V CB 1.548 33.585 31.823 0.356 0.000 1.009 60 V HN 0.723 nan 8.190 nan 0.000 0.431 61 E N 5.464 125.784 120.200 0.200 0.000 2.152 61 E HA 0.440 4.790 4.350 -0.001 0.000 0.285 61 E C -1.132 175.522 176.600 0.092 0.000 1.043 61 E CA -0.405 56.080 56.400 0.143 0.000 0.839 61 E CB 0.763 30.532 29.700 0.114 0.000 1.069 61 E HN 0.597 nan 8.360 nan 0.000 0.399 62 L N 3.849 125.127 121.223 0.093 0.000 2.295 62 L HA 0.421 4.760 4.340 -0.001 0.000 0.285 62 L C -0.039 176.831 176.870 -0.000 0.000 1.035 62 L CA -0.606 54.266 54.840 0.055 0.000 0.806 62 L CB 1.625 43.752 42.059 0.113 0.000 1.214 62 L HN 0.520 nan 8.230 nan 0.000 0.426 63 S N 1.033 116.687 115.700 -0.076 0.000 2.569 63 S HA 0.703 5.173 4.470 -0.001 0.000 0.280 63 S C -0.908 173.602 174.600 -0.150 0.000 1.111 63 S CA -0.924 57.213 58.200 -0.105 0.000 0.887 63 S CB 2.460 65.591 63.200 -0.114 0.000 1.095 63 S HN 0.688 nan 8.310 nan 0.000 0.476 64 N N -0.077 118.549 118.700 -0.122 0.000 3.061 64 N HA 0.406 5.145 4.740 -0.001 0.000 0.346 64 N C 0.520 175.953 175.510 -0.128 0.000 1.392 64 N CA -0.829 52.154 53.050 -0.112 0.000 0.762 64 N CB -0.457 38.018 38.487 -0.020 0.000 1.367 64 N HN 0.675 nan 8.380 nan 0.000 0.607 65 H N -1.045 117.982 119.070 -0.072 0.000 2.462 65 H HA 0.123 4.678 4.556 -0.001 0.000 0.292 65 H C 1.091 176.387 175.328 -0.053 0.000 1.049 65 H CA 1.496 57.507 56.048 -0.061 0.000 1.334 65 H CB 0.028 29.764 29.762 -0.044 0.000 1.404 65 H HN 0.703 nan 8.280 nan 0.000 0.544 66 A N 0.704 123.565 122.820 0.069 0.000 2.235 66 A HA -0.053 4.266 4.320 -0.001 0.000 0.208 66 A C 0.696 178.253 177.584 -0.045 0.000 1.172 66 A CA 0.398 52.444 52.037 0.016 0.000 0.786 66 A CB 0.131 19.142 19.000 0.020 0.000 0.804 66 A HN 0.346 nan 8.150 nan 0.000 0.479 67 E N -2.074 118.085 120.200 -0.069 0.000 3.286 67 E HA -0.197 4.152 4.350 -0.001 0.000 0.292 67 E C -0.336 176.170 176.600 -0.156 0.000 0.928 67 E CA 0.722 57.060 56.400 -0.103 0.000 0.982 67 E CB -2.394 27.258 29.700 -0.081 0.000 1.500 67 E HN 0.666 nan 8.360 nan 0.000 0.441 68 L N 0.819 121.926 121.223 -0.193 0.000 2.371 68 L HA 0.331 4.670 4.340 -0.001 0.000 0.272 68 L C 0.842 177.586 176.870 -0.209 0.000 1.124 68 L CA 0.018 54.657 54.840 -0.335 0.000 0.816 68 L CB 1.281 43.094 42.059 -0.411 0.000 1.129 68 L HN 0.074 nan 8.230 nan 0.000 0.448 69 S N 3.024 118.612 115.700 -0.186 0.000 2.571 69 S HA 0.745 5.214 4.470 -0.001 0.000 0.284 69 S C -0.889 173.791 174.600 0.133 0.000 1.128 69 S CA -0.669 57.520 58.200 -0.018 0.000 0.970 69 S CB 1.693 64.881 63.200 -0.020 0.000 1.039 69 S HN 0.463 nan 8.310 nan 0.000 0.485 70 V N 1.563 121.558 119.914 0.135 0.000 2.823 70 V HA 0.854 4.974 4.120 -0.001 0.000 0.312 70 V C -0.491 175.696 176.094 0.155 0.000 1.072 70 V CA -0.561 61.850 62.300 0.186 0.000 0.937 70 V CB 1.618 33.568 31.823 0.211 0.000 1.013 70 V HN 0.815 nan 8.190 nan 0.000 0.430 71 T N 5.598 120.240 114.554 0.147 0.000 2.809 71 T HA 0.604 4.953 4.350 -0.001 0.000 0.296 71 T C -0.227 174.639 174.700 0.276 0.000 1.015 71 T CA -0.262 61.953 62.100 0.191 0.000 0.954 71 T CB 0.725 69.716 68.868 0.205 0.000 0.950 71 T HN 0.656 nan 8.240 nan 0.000 0.450 72 L N 2.499 123.904 121.223 0.302 0.000 2.349 72 L HA 0.641 4.980 4.340 -0.001 0.000 0.275 72 L C 0.661 177.735 176.870 0.340 0.000 1.115 72 L CA -0.929 54.111 54.840 0.334 0.000 0.820 72 L CB 0.630 42.856 42.059 0.278 0.000 1.135 72 L HN 0.613 nan 8.230 nan 0.000 0.445 73 A N 4.575 127.591 122.820 0.326 0.000 2.253 73 A HA 0.652 4.971 4.320 -0.001 0.000 0.316 73 A C -0.709 176.970 177.584 0.159 0.000 1.327 73 A CA -0.445 51.666 52.037 0.123 0.000 0.917 73 A CB 0.249 19.182 19.000 -0.113 0.000 1.162 73 A HN 0.460 nan 8.150 nan 0.000 0.535 74 L N 2.334 123.667 121.223 0.184 0.000 2.307 74 L HA 0.362 4.702 4.340 -0.001 0.000 0.284 74 L C 0.207 177.256 176.870 0.298 0.000 1.023 74 L CA -0.302 54.663 54.840 0.207 0.000 0.810 74 L CB 1.489 43.622 42.059 0.124 0.000 1.231 74 L HN 0.663 nan 8.230 nan 0.000 0.423 75 D N 1.404 121.968 120.400 0.275 0.000 2.343 75 D HA 0.056 4.695 4.640 -0.001 0.000 0.255 75 D C 1.126 177.416 176.300 -0.017 0.000 1.187 75 D CA -0.128 53.960 54.000 0.146 0.000 0.875 75 D CB 1.624 42.511 40.800 0.145 0.000 1.136 75 D HN 0.373 nan 8.370 nan 0.000 0.469 76 V N 2.111 121.961 119.914 -0.107 0.000 2.913 76 V HA -0.136 3.983 4.120 -0.001 0.000 0.260 76 V C 2.166 178.167 176.094 -0.155 0.000 1.098 76 V CA 0.739 62.970 62.300 -0.114 0.000 1.121 76 V CB -0.874 30.888 31.823 -0.102 0.000 0.714 76 V HN 0.612 nan 8.190 nan 0.000 0.487 77 c N 2.367 120.881 118.600 -0.143 0.000 2.464 77 c HA 0.088 4.657 4.570 -0.001 0.000 0.278 77 c C 2.182 176.187 174.090 -0.141 0.000 1.375 77 c CA 1.401 57.648 56.329 -0.135 0.000 1.761 77 c CB -1.230 41.220 42.510 -0.099 0.000 1.944 77 c HN 0.981 nan 8.230 nan 0.000 0.509 78 N N -1.338 117.293 118.700 -0.115 0.000 2.082 78 N HA 0.291 5.031 4.740 -0.001 0.000 0.228 78 N C 0.629 175.940 175.510 -0.331 0.000 1.341 78 N CA 0.822 53.797 53.050 -0.125 0.000 0.873 78 N CB -0.064 38.488 38.487 0.108 0.000 1.137 78 N HN 0.246 nan 8.380 nan 0.000 0.505 79 A N -1.390 121.279 122.820 -0.251 0.000 3.601 79 A HA -0.258 4.061 4.320 -0.001 0.000 0.266 79 A C -0.383 177.060 177.584 -0.235 0.000 1.077 79 A CA 0.866 52.739 52.037 -0.275 0.000 1.228 79 A CB -2.741 16.043 19.000 -0.360 0.000 1.099 79 A HN 0.373 nan 8.150 nan 0.000 0.916 80 Y N -0.258 120.053 120.300 0.018 0.000 2.379 80 Y HA 0.392 4.942 4.550 -0.001 0.000 0.337 80 Y C 1.093 177.044 175.900 0.085 0.000 1.238 80 Y CA 0.286 58.398 58.100 0.020 0.000 1.405 80 Y CB 0.519 38.958 38.460 -0.035 0.000 1.310 80 Y HN 0.175 nan 8.280 nan 0.000 0.569 81 V N 4.303 124.398 119.914 0.302 0.000 2.470 81 V HA 0.012 4.131 4.120 -0.001 0.000 0.276 81 V C 0.859 177.185 176.094 0.387 0.000 1.040 81 V CA 0.024 62.510 62.300 0.310 0.000 1.008 81 V CB 0.467 32.487 31.823 0.329 0.000 0.990 81 V HN 0.823 nan 8.190 nan 0.000 0.477 82 V N 2.351 122.477 119.914 0.353 0.000 3.471 82 V HA 0.720 4.839 4.120 -0.001 0.000 0.258 82 V C 0.756 177.076 176.094 0.376 0.000 1.192 82 V CA 1.095 63.627 62.300 0.387 0.000 1.116 82 V CB -0.105 31.899 31.823 0.301 0.000 0.792 82 V HN 1.059 nan 8.190 nan 0.000 0.459 83 G N -0.360 108.586 108.800 0.244 0.000 2.315 83 G HA2 0.500 4.459 3.960 -0.001 0.000 0.294 83 G HA3 0.500 4.459 3.960 -0.001 0.000 0.294 83 G C -1.600 173.415 174.900 0.191 0.000 1.300 83 G CA -0.150 44.965 45.100 0.024 0.000 0.843 83 G HN 1.223 nan 8.290 nan 0.000 0.527 84 Y N -1.374 118.807 120.300 -0.198 0.000 2.689 84 Y HA 0.880 5.429 4.550 -0.002 0.000 0.333 84 Y C -0.928 174.595 175.900 -0.629 0.000 1.208 84 Y CA -1.533 56.469 58.100 -0.164 0.000 1.055 84 Y CB 1.420 39.898 38.460 0.028 0.000 1.304 84 Y HN 0.747 nan 8.280 nan 0.000 0.455 85 R N 1.824 121.840 120.500 -0.807 0.000 2.599 85 R HA 0.894 5.233 4.340 -0.001 0.000 0.295 85 R C -1.769 174.342 176.300 -0.314 0.000 0.963 85 R CA -0.890 54.643 56.100 -0.945 0.000 0.883 85 R CB 1.780 31.249 30.300 -1.385 0.000 1.171 85 R HN 1.129 nan 8.270 nan 0.000 0.450 86 A N 3.141 125.772 122.820 -0.316 0.000 2.605 86 A HA 0.561 4.881 4.320 -0.001 0.000 0.293 86 A C 0.434 177.846 177.584 -0.285 0.000 1.216 86 A CA 0.069 51.980 52.037 -0.210 0.000 0.742 86 A CB 0.892 19.710 19.000 -0.302 0.000 1.170 86 A HN 1.071 nan 8.150 nan 0.000 0.443 87 G N 3.022 111.796 108.800 -0.043 0.000 2.620 87 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.315 87 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.315 87 G C 0.901 175.752 174.900 -0.081 0.000 1.179 87 G CA 0.888 45.993 45.100 0.009 0.000 0.971 87 G HN 1.720 nan 8.290 nan 0.000 0.544 88 N N 1.312 119.952 118.700 -0.099 0.000 2.270 88 N HA 0.282 5.021 4.740 -0.001 0.000 0.198 88 N C 0.238 175.644 175.510 -0.173 0.000 1.117 88 N CA 1.104 54.092 53.050 -0.103 0.000 0.845 88 N CB 0.464 38.913 38.487 -0.064 0.000 0.980 88 N HN 0.532 nan 8.380 nan 0.000 0.486 89 S N -0.144 115.400 115.700 -0.260 0.000 2.542 89 S HA 0.806 5.275 4.470 -0.001 0.000 0.293 89 S C -0.927 173.304 174.600 -0.614 0.000 1.089 89 S CA -0.778 57.178 58.200 -0.407 0.000 0.961 89 S CB 2.017 65.011 63.200 -0.344 0.000 1.062 89 S HN 0.463 nan 8.310 nan 0.000 0.483 90 A N 2.088 124.432 122.820 -0.793 0.000 2.371 90 A HA 0.816 5.135 4.320 -0.001 0.000 0.311 90 A C -1.848 174.989 177.584 -1.245 0.000 1.068 90 A CA -0.583 50.894 52.037 -0.933 0.000 0.744 90 A CB 0.723 19.420 19.000 -0.505 0.000 1.239 90 A HN 0.743 nan 8.150 nan 0.000 0.435 91 Y N 0.496 120.189 120.300 -1.011 0.000 2.376 91 Y HA 0.684 5.234 4.550 -0.000 0.000 0.340 91 Y C -0.853 174.465 175.900 -0.970 0.000 0.965 91 Y CA -0.516 57.088 58.100 -0.828 0.000 1.078 91 Y CB 2.028 40.145 38.460 -0.571 0.000 1.193 91 Y HN 0.572 nan 8.280 nan 0.000 0.452 92 F N 2.367 122.124 119.950 -0.321 0.000 2.540 92 F HA 0.498 5.024 4.527 -0.001 0.000 0.317 92 F C -0.694 174.994 175.800 -0.188 0.000 1.104 92 F CA -1.267 56.598 58.000 -0.226 0.000 0.913 92 F CB 1.013 39.910 39.000 -0.172 0.000 1.170 92 F HN 0.252 nan 8.300 nan 0.000 0.450 93 F N 0.794 120.893 119.950 0.248 0.000 2.506 93 F HA 0.099 4.625 4.527 -0.002 0.000 0.351 93 F C 0.996 176.856 175.800 0.100 0.000 1.136 93 F CA -0.289 57.812 58.000 0.170 0.000 1.298 93 F CB 0.052 39.100 39.000 0.079 0.000 1.145 93 F HN 0.445 nan 8.300 nan 0.000 0.593 94 H N 4.677 123.853 119.070 0.177 0.000 3.187 94 H HA 0.072 4.628 4.556 -0.000 0.000 0.286 94 H C -2.171 173.206 175.328 0.082 0.000 0.944 94 H CA -1.576 54.512 56.048 0.065 0.000 1.429 94 H CB -0.016 29.769 29.762 0.039 0.000 1.483 94 H HN 0.165 nan 8.280 nan 0.000 0.555 95 P HA -0.009 nan 4.420 nan 0.000 0.271 95 P C -0.054 177.060 177.300 -0.311 0.000 1.216 95 P CA -0.218 62.744 63.100 -0.229 0.000 0.771 95 P CB 0.988 32.569 31.700 -0.198 0.000 0.864 96 D N 1.145 121.475 120.400 -0.117 0.000 2.348 96 D HA -0.037 4.602 4.640 -0.001 0.000 0.216 96 D C 0.642 176.908 176.300 -0.057 0.000 0.970 96 D CA 1.240 55.205 54.000 -0.059 0.000 0.889 96 D CB -0.014 40.779 40.800 -0.013 0.000 0.912 96 D HN 0.604 nan 8.370 nan 0.000 0.524 97 N N -2.007 116.646 118.700 -0.078 0.000 3.020 97 N HA 0.066 4.805 4.740 -0.001 0.000 0.248 97 N C 0.292 175.765 175.510 -0.062 0.000 1.480 97 N CA -0.621 52.397 53.050 -0.053 0.000 0.874 97 N CB 0.931 39.402 38.487 -0.027 0.000 1.433 97 N HN -0.444 nan 8.380 nan 0.000 0.530 98 Q N 0.252 120.028 119.800 -0.041 0.000 2.084 98 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 98 Q C 0.766 176.750 176.000 -0.027 0.000 0.978 98 Q CA 1.817 57.598 55.803 -0.036 0.000 0.844 98 Q CB -0.286 28.439 28.738 -0.023 0.000 0.898 98 Q HN 0.740 nan 8.270 nan 0.000 0.426 99 E N 0.705 120.894 120.200 -0.018 0.000 2.049 99 E HA -0.202 4.147 4.350 -0.001 0.000 0.198 99 E C 1.673 178.276 176.600 0.004 0.000 1.007 99 E CA 1.337 57.733 56.400 -0.008 0.000 0.809 99 E CB -0.059 29.633 29.700 -0.014 0.000 0.749 99 E HN 0.327 nan 8.360 nan 0.000 0.450 100 D N 0.342 120.741 120.400 -0.002 0.000 2.178 100 D HA -0.099 4.540 4.640 -0.001 0.000 0.202 100 D C 1.904 178.195 176.300 -0.016 0.000 0.974 100 D CA 1.152 55.165 54.000 0.022 0.000 0.841 100 D CB -0.277 40.533 40.800 0.017 0.000 0.953 100 D HN 0.179 nan 8.370 nan 0.000 0.478 101 A N 1.342 124.124 122.820 -0.063 0.000 1.883 101 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 101 A C 2.097 179.620 177.584 -0.101 0.000 1.186 101 A CA 2.216 54.188 52.037 -0.109 0.000 0.624 101 A CB -0.569 18.366 19.000 -0.109 0.000 0.822 101 A HN 0.414 nan 8.150 nan 0.000 0.444 102 E N -0.574 119.601 120.200 -0.042 0.000 2.318 102 E HA 0.312 4.661 4.350 -0.001 0.000 0.193 102 E C 1.789 178.450 176.600 0.103 0.000 0.998 102 E CA 0.881 57.271 56.400 -0.017 0.000 0.859 102 E CB -0.375 29.329 29.700 0.007 0.000 0.812 102 E HN 0.388 nan 8.360 nan 0.000 0.492 103 A N 2.454 125.363 122.820 0.148 0.000 1.908 103 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 103 A C 2.390 180.174 177.584 0.332 0.000 1.181 103 A CA 1.714 53.926 52.037 0.292 0.000 0.627 103 A CB -1.068 18.059 19.000 0.211 0.000 0.818 103 A HN 0.582 nan 8.150 nan 0.000 0.445 104 I N -1.577 119.007 120.570 0.024 0.000 3.001 104 I HA -0.088 4.082 4.170 -0.001 0.000 0.268 104 I C 1.957 177.772 176.117 -0.504 0.000 1.267 104 I CA 1.661 62.752 61.300 -0.349 0.000 1.472 104 I CB -0.989 36.663 38.000 -0.581 0.000 1.089 104 I HN 0.325 nan 8.210 nan 0.000 0.468 105 T N -2.014 112.353 114.554 -0.312 0.000 3.072 105 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 105 T C 1.256 175.765 174.700 -0.318 0.000 1.127 105 T CA 1.119 63.002 62.100 -0.362 0.000 1.107 105 T CB -0.806 67.857 68.868 -0.342 0.000 0.910 105 T HN 0.551 nan 8.240 nan 0.000 0.513 106 H N 0.167 119.183 119.070 -0.090 0.000 2.539 106 H HA 0.461 5.016 4.556 -0.001 0.000 0.267 106 H C 0.298 175.624 175.328 -0.003 0.000 0.982 106 H CA -0.130 55.932 56.048 0.022 0.000 1.146 106 H CB -0.136 29.721 29.762 0.159 0.000 1.382 106 H HN 0.321 nan 8.280 nan 0.000 0.577 107 L N 0.777 121.926 121.223 -0.123 0.000 2.312 107 L HA 0.159 4.498 4.340 -0.001 0.000 0.281 107 L C -0.285 176.494 176.870 -0.153 0.000 1.070 107 L CA -0.755 53.849 54.840 -0.393 0.000 0.805 107 L CB 0.509 42.166 42.059 -0.669 0.000 1.174 107 L HN 0.215 nan 8.230 nan 0.000 0.434 108 F N 0.458 120.475 119.950 0.112 0.000 2.943 108 F HA -0.260 4.267 4.527 -0.000 0.000 0.258 108 F C 1.771 177.607 175.800 0.059 0.000 0.995 108 F CA 0.859 58.906 58.000 0.078 0.000 0.896 108 F CB -2.444 36.575 39.000 0.032 0.000 0.821 108 F HN 0.706 nan 8.300 nan 0.000 0.828 109 T N -3.095 111.550 114.554 0.152 0.000 2.881 109 T HA -0.201 4.148 4.350 -0.001 0.000 0.270 109 T C 1.436 176.180 174.700 0.073 0.000 1.068 109 T CA 1.378 63.528 62.100 0.083 0.000 1.131 109 T CB -0.163 68.736 68.868 0.051 0.000 0.871 109 T HN 0.664 nan 8.240 nan 0.000 0.479 110 D N 0.761 121.217 120.400 0.094 0.000 2.340 110 D HA 0.073 4.712 4.640 -0.001 0.000 0.220 110 D C 0.598 176.927 176.300 0.049 0.000 1.039 110 D CA -0.276 53.763 54.000 0.063 0.000 0.866 110 D CB -0.183 40.657 40.800 0.067 0.000 0.913 110 D HN 0.349 nan 8.370 nan 0.000 0.523 111 V N 1.171 121.122 119.914 0.061 0.000 2.686 111 V HA -0.034 4.086 4.120 -0.001 0.000 0.295 111 V C 1.587 177.669 176.094 -0.021 0.000 1.055 111 V CA -0.007 62.297 62.300 0.006 0.000 1.050 111 V CB 1.619 33.430 31.823 -0.020 0.000 0.984 111 V HN 0.090 nan 8.190 nan 0.000 0.482 112 Q N 4.002 123.773 119.800 -0.048 0.000 2.033 112 Q HA 0.014 4.353 4.340 -0.001 0.000 0.196 112 Q C 0.215 176.173 176.000 -0.070 0.000 0.970 112 Q CA 1.067 56.841 55.803 -0.049 0.000 0.828 112 Q CB 0.221 28.932 28.738 -0.046 0.000 0.895 112 Q HN 0.805 nan 8.270 nan 0.000 0.440 113 N N 1.252 119.882 118.700 -0.117 0.000 2.408 113 N HA 0.275 5.015 4.740 -0.001 0.000 0.280 113 N C -1.237 174.141 175.510 -0.221 0.000 1.002 113 N CA -0.069 52.890 53.050 -0.152 0.000 0.907 113 N CB 1.474 39.858 38.487 -0.173 0.000 1.161 113 N HN 0.117 nan 8.380 nan 0.000 0.488 114 R N 1.605 122.018 120.500 -0.145 0.000 2.534 114 R HA 0.407 4.746 4.340 -0.001 0.000 0.301 114 R C -1.347 174.913 176.300 -0.066 0.000 0.961 114 R CA -0.750 55.279 56.100 -0.118 0.000 0.871 114 R CB 1.898 32.198 30.300 0.001 0.000 1.170 114 R HN 0.524 nan 8.270 nan 0.000 0.446 115 Y N 0.620 120.727 120.300 -0.323 0.000 2.433 115 Y HA 0.310 4.860 4.550 0.001 0.000 0.337 115 Y C -1.112 174.643 175.900 -0.241 0.000 1.026 115 Y CA -0.478 57.465 58.100 -0.262 0.000 1.037 115 Y CB 2.424 40.725 38.460 -0.264 0.000 1.245 115 Y HN 0.468 nan 8.280 nan 0.000 0.443 116 T N 7.197 121.245 114.554 -0.844 0.000 2.772 116 T HA 0.406 4.756 4.350 -0.001 0.000 0.288 116 T C -0.687 173.463 174.700 -0.917 0.000 0.994 116 T CA -0.355 61.372 62.100 -0.621 0.000 0.951 116 T CB -0.117 68.574 68.868 -0.295 0.000 0.933 116 T HN 0.314 nan 8.240 nan 0.000 0.447 117 F N 1.465 121.141 119.950 -0.456 0.000 2.545 117 F HA 0.340 4.866 4.527 -0.002 0.000 0.348 117 F C 1.625 177.184 175.800 -0.402 0.000 1.163 117 F CA -0.893 56.790 58.000 -0.529 0.000 1.331 117 F CB 0.318 38.648 39.000 -1.116 0.000 1.138 117 F HN 0.669 nan 8.300 nan 0.000 0.602 118 A N 2.724 125.484 122.820 -0.099 0.000 2.119 118 A HA 0.084 4.403 4.320 -0.001 0.000 0.216 118 A C 0.362 177.879 177.584 -0.112 0.000 1.152 118 A CA 0.371 52.341 52.037 -0.112 0.000 0.708 118 A CB -1.105 17.906 19.000 0.018 0.000 0.805 118 A HN 0.570 nan 8.150 nan 0.000 0.460 119 F N -2.538 117.516 119.950 0.173 0.000 2.483 119 F HA 0.774 5.301 4.527 -0.001 0.000 0.329 119 F C 0.605 176.553 175.800 0.248 0.000 1.064 119 F CA -1.169 56.910 58.000 0.132 0.000 0.986 119 F CB 0.385 39.433 39.000 0.081 0.000 1.218 119 F HN 0.001 nan 8.300 nan 0.000 0.484 120 G N -0.618 108.404 108.800 0.370 0.000 2.547 120 G HA2 0.429 4.389 3.960 -0.001 0.000 0.291 120 G HA3 0.429 4.389 3.960 -0.001 0.000 0.291 120 G C 0.325 175.168 174.900 -0.094 0.000 1.211 120 G CA -0.693 44.517 45.100 0.182 0.000 0.950 120 G HN 1.143 nan 8.290 nan 0.000 0.504 121 G N -0.253 108.131 108.800 -0.695 0.000 3.523 121 G HA2 0.121 4.081 3.960 -0.001 0.000 0.270 121 G HA3 0.121 4.081 3.960 -0.001 0.000 0.270 121 G C 0.522 174.886 174.900 -0.893 0.000 1.134 121 G CA -0.496 43.624 45.100 -1.633 0.000 0.825 121 G HN 0.726 nan 8.290 nan 0.000 0.534 122 N N -0.418 117.967 118.700 -0.525 0.000 2.467 122 N HA 0.043 4.783 4.740 -0.001 0.000 0.262 122 N C 0.487 175.794 175.510 -0.339 0.000 1.234 122 N CA -0.442 52.340 53.050 -0.445 0.000 0.952 122 N CB 1.111 39.449 38.487 -0.248 0.000 1.158 122 N HN 0.016 nan 8.380 nan 0.000 0.463 123 Y N 0.359 120.532 120.300 -0.212 0.000 2.114 123 Y HA -0.215 4.334 4.550 -0.002 0.000 0.282 123 Y C 1.957 177.797 175.900 -0.100 0.000 1.165 123 Y CA 1.700 59.722 58.100 -0.130 0.000 1.148 123 Y CB -0.377 38.025 38.460 -0.097 0.000 0.972 123 Y HN 0.543 nan 8.280 nan 0.000 0.504 124 D N -0.472 119.967 120.400 0.065 0.000 2.123 124 D HA -0.178 4.462 4.640 -0.001 0.000 0.196 124 D C 2.279 178.566 176.300 -0.021 0.000 0.992 124 D CA 1.400 55.410 54.000 0.016 0.000 0.833 124 D CB -0.283 40.519 40.800 0.004 0.000 0.954 124 D HN 0.156 nan 8.370 nan 0.000 0.455 125 R N 0.561 121.031 120.500 -0.051 0.000 2.066 125 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 125 R C 2.150 178.379 176.300 -0.119 0.000 1.131 125 R CA 0.828 56.882 56.100 -0.076 0.000 0.955 125 R CB -0.892 29.376 30.300 -0.054 0.000 0.851 125 R HN 0.053 nan 8.270 nan 0.000 0.432 126 L N 1.267 122.423 121.223 -0.112 0.000 2.017 126 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 126 L C 2.212 179.054 176.870 -0.046 0.000 1.073 126 L CA 1.815 56.603 54.840 -0.086 0.000 0.745 126 L CB -0.895 41.135 42.059 -0.048 0.000 0.894 126 L HN 0.248 nan 8.230 nan 0.000 0.432 127 E N -0.615 119.580 120.200 -0.007 0.000 2.070 127 E HA -0.282 4.067 4.350 -0.001 0.000 0.197 127 E C 2.027 178.608 176.600 -0.033 0.000 1.004 127 E CA 1.183 57.581 56.400 -0.002 0.000 0.805 127 E CB -0.356 29.352 29.700 0.013 0.000 0.744 127 E HN 0.516 nan 8.360 nan 0.000 0.451 128 Q N 0.932 120.703 119.800 -0.049 0.000 2.030 128 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 128 Q C 2.428 178.376 176.000 -0.087 0.000 0.986 128 Q CA 1.219 56.986 55.803 -0.060 0.000 0.843 128 Q CB -0.362 28.340 28.738 -0.060 0.000 0.904 128 Q HN 0.326 nan 8.270 nan 0.000 0.420 129 L N 0.283 121.422 121.223 -0.140 0.000 2.131 129 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 129 L C 2.537 179.333 176.870 -0.124 0.000 1.092 129 L CA 1.003 55.731 54.840 -0.188 0.000 0.759 129 L CB -0.581 41.264 42.059 -0.356 0.000 0.903 129 L HN 0.199 nan 8.230 nan 0.000 0.435 130 A N 0.049 122.817 122.820 -0.086 0.000 2.066 130 A HA 0.054 4.374 4.320 -0.001 0.000 0.218 130 A C 2.223 179.782 177.584 -0.041 0.000 1.157 130 A CA 0.974 52.979 52.037 -0.054 0.000 0.670 130 A CB -0.915 18.067 19.000 -0.029 0.000 0.804 130 A HN 0.437 nan 8.150 nan 0.000 0.453 131 G N 2.290 111.064 108.800 -0.043 0.000 3.898 131 G HA2 -0.563 3.397 3.960 -0.001 0.000 0.267 131 G HA3 -0.563 3.397 3.960 -0.001 0.000 0.267 131 G C 1.382 176.268 174.900 -0.023 0.000 0.909 131 G CA 1.978 47.059 45.100 -0.032 0.000 0.790 131 G HN 0.855 nan 8.290 nan 0.000 1.411 132 N N 0.730 119.417 118.700 -0.022 0.000 2.133 132 N HA -0.190 4.550 4.740 -0.001 0.000 0.193 132 N C 2.175 177.676 175.510 -0.015 0.000 1.012 132 N CA 2.151 55.191 53.050 -0.016 0.000 0.871 132 N CB -0.299 38.179 38.487 -0.015 0.000 1.011 132 N HN 0.527 nan 8.380 nan 0.000 0.435 133 L N 0.690 121.903 121.223 -0.017 0.000 2.038 133 L HA 0.177 4.517 4.340 -0.001 0.000 0.205 133 L C 0.624 177.487 176.870 -0.013 0.000 1.151 133 L CA 0.984 55.815 54.840 -0.015 0.000 0.799 133 L CB -0.706 41.343 42.059 -0.017 0.000 0.926 133 L HN -0.064 nan 8.230 nan 0.000 0.457 134 R N 1.373 121.865 120.500 -0.013 0.000 2.351 134 R HA 0.220 4.560 4.340 -0.001 0.000 0.321 134 R C -0.791 175.505 176.300 -0.006 0.000 1.182 134 R CA -0.058 56.038 56.100 -0.008 0.000 1.011 134 R CB -1.051 29.247 30.300 -0.004 0.000 1.048 134 R HN 0.326 nan 8.270 nan 0.000 0.490 135 E N 1.679 121.875 120.200 -0.007 0.000 2.250 135 E HA 0.280 4.629 4.350 -0.001 0.000 0.265 135 E C -0.303 176.294 176.600 -0.006 0.000 1.033 135 E CA -0.341 56.055 56.400 -0.008 0.000 0.888 135 E CB 0.620 30.314 29.700 -0.009 0.000 1.151 135 E HN 0.441 nan 8.360 nan 0.000 0.412 136 N N 0.740 119.435 118.700 -0.008 0.000 2.714 136 N HA -0.206 4.533 4.740 -0.001 0.000 0.252 136 N C -0.767 174.740 175.510 -0.004 0.000 1.014 136 N CA 0.577 53.622 53.050 -0.008 0.000 0.735 136 N CB -1.517 36.965 38.487 -0.008 0.000 0.924 136 N HN 0.434 nan 8.380 nan 0.000 0.540 137 I N -0.013 120.556 120.570 -0.001 0.000 2.671 137 I HA -0.062 4.107 4.170 -0.001 0.000 0.285 137 I C 1.090 177.210 176.117 0.005 0.000 1.148 137 I CA 0.293 61.597 61.300 0.007 0.000 1.386 137 I CB 0.124 38.136 38.000 0.019 0.000 1.406 137 I HN 0.175 nan 8.210 nan 0.000 0.540 138 E N 6.982 127.185 120.200 0.004 0.000 2.313 138 E HA 0.454 4.803 4.350 -0.001 0.000 0.276 138 E C -0.840 175.764 176.600 0.006 0.000 1.031 138 E CA -0.254 56.147 56.400 0.000 0.000 0.857 138 E CB 0.944 30.642 29.700 -0.002 0.000 1.040 138 E HN 0.418 nan 8.360 nan 0.000 0.408 139 L N 2.736 123.959 121.223 -0.000 0.000 2.331 139 L HA 0.893 5.232 4.340 -0.001 0.000 0.268 139 L C 0.596 177.455 176.870 -0.018 0.000 1.015 139 L CA -0.400 54.440 54.840 0.000 0.000 0.807 139 L CB 1.757 43.817 42.059 0.001 0.000 1.293 139 L HN 0.786 nan 8.230 nan 0.000 0.451 140 G N 0.032 108.814 108.800 -0.030 0.000 2.359 140 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.303 140 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.303 140 G C -0.252 174.637 174.900 -0.018 0.000 1.293 140 G CA -0.155 44.915 45.100 -0.049 0.000 0.964 140 G HN 0.634 nan 8.290 nan 0.000 0.531 141 N N -0.366 118.330 118.700 -0.007 0.000 2.142 141 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 141 N C 2.387 177.934 175.510 0.060 0.000 1.023 141 N CA 2.248 55.329 53.050 0.051 0.000 0.852 141 N CB -0.331 38.193 38.487 0.062 0.000 0.998 141 N HN 0.764 nan 8.380 nan 0.000 0.424 142 G N 1.706 110.529 108.800 0.038 0.000 2.545 142 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.217 142 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.217 142 G C -0.812 174.109 174.900 0.035 0.000 1.218 142 G CA 0.678 45.797 45.100 0.032 0.000 0.787 142 G HN 0.381 nan 8.290 nan 0.000 0.571 143 P HA -0.098 nan 4.420 nan 0.000 0.216 143 P C 2.026 179.354 177.300 0.046 0.000 1.153 143 P CA 0.660 63.778 63.100 0.030 0.000 0.858 143 P CB -0.118 31.596 31.700 0.024 0.000 0.789 144 L N 0.336 121.599 121.223 0.066 0.000 2.046 144 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 144 L C 2.337 179.256 176.870 0.080 0.000 1.077 144 L CA 2.014 56.912 54.840 0.096 0.000 0.747 144 L CB -1.430 40.724 42.059 0.157 0.000 0.896 144 L HN -0.098 nan 8.230 nan 0.000 0.432 145 E N -0.234 120.011 120.200 0.075 0.000 2.049 145 E HA -0.327 4.022 4.350 -0.001 0.000 0.198 145 E C 2.133 178.764 176.600 0.051 0.000 1.007 145 E CA 1.880 58.319 56.400 0.065 0.000 0.809 145 E CB -0.303 29.450 29.700 0.088 0.000 0.749 145 E HN 0.563 nan 8.360 nan 0.000 0.450 146 E N -0.283 119.944 120.200 0.046 0.000 2.150 146 E HA -0.054 4.295 4.350 -0.001 0.000 0.193 146 E C 1.794 178.411 176.600 0.029 0.000 0.985 146 E CA 1.286 57.711 56.400 0.041 0.000 0.814 146 E CB -0.423 29.296 29.700 0.032 0.000 0.752 146 E HN 0.384 nan 8.360 nan 0.000 0.466 147 A N 0.359 123.190 122.820 0.018 0.000 1.933 147 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 147 A C 2.219 179.780 177.584 -0.039 0.000 1.175 147 A CA 1.331 53.358 52.037 -0.017 0.000 0.628 147 A CB -0.610 18.389 19.000 -0.002 0.000 0.814 147 A HN 0.346 nan 8.150 nan 0.000 0.444 148 I N -0.278 120.290 120.570 -0.003 0.000 2.226 148 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 148 I C 2.688 178.801 176.117 -0.008 0.000 1.100 148 I CA 1.463 62.759 61.300 -0.007 0.000 1.374 148 I CB -0.249 37.757 38.000 0.010 0.000 1.057 148 I HN 0.218 nan 8.210 nan 0.000 0.413 149 S N 0.711 116.417 115.700 0.010 0.000 2.368 149 S HA -0.180 4.289 4.470 -0.001 0.000 0.225 149 S C 2.288 176.953 174.600 0.108 0.000 1.030 149 S CA 1.320 59.538 58.200 0.031 0.000 0.999 149 S CB -0.451 62.843 63.200 0.156 0.000 0.844 149 S HN 0.542 nan 8.310 nan 0.000 0.459 150 A N 1.396 124.268 122.820 0.086 0.000 1.883 150 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 150 A C 2.088 179.672 177.584 0.000 0.000 1.186 150 A CA 1.386 53.461 52.037 0.062 0.000 0.624 150 A CB -0.786 18.196 19.000 -0.030 0.000 0.822 150 A HN 0.371 nan 8.150 nan 0.000 0.444 151 L N -2.155 118.997 121.223 -0.119 0.000 2.012 151 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 151 L C 2.396 179.319 176.870 0.089 0.000 1.073 151 L CA 2.046 56.770 54.840 -0.193 0.000 0.748 151 L CB -1.054 40.735 42.059 -0.451 0.000 0.891 151 L HN 0.566 nan 8.230 nan 0.000 0.431 152 Y N -1.575 118.693 120.300 -0.053 0.000 2.145 152 Y HA -0.315 4.234 4.550 -0.002 0.000 0.286 152 Y C 2.298 178.133 175.900 -0.110 0.000 1.145 152 Y CA 1.698 59.727 58.100 -0.119 0.000 1.148 152 Y CB -0.235 38.005 38.460 -0.367 0.000 0.981 152 Y HN 0.158 nan 8.280 nan 0.000 0.507 153 Y N -1.888 118.541 120.300 0.214 0.000 2.509 153 Y HA -0.177 4.374 4.550 0.001 0.000 0.293 153 Y C 2.089 178.016 175.900 0.045 0.000 1.133 153 Y CA 0.623 58.802 58.100 0.131 0.000 1.283 153 Y CB -1.179 37.353 38.460 0.120 0.000 1.001 153 Y HN 0.292 nan 8.280 nan 0.000 0.555 154 Y N 1.096 121.423 120.300 0.045 0.000 2.207 154 Y HA -0.307 4.242 4.550 -0.002 0.000 0.287 154 Y C 2.610 178.456 175.900 -0.091 0.000 1.156 154 Y CA 1.581 59.648 58.100 -0.055 0.000 1.182 154 Y CB -0.505 37.869 38.460 -0.143 0.000 0.979 154 Y HN 0.156 nan 8.280 nan 0.000 0.521 155 S N -1.825 113.802 115.700 -0.122 0.000 2.507 155 S HA -0.102 4.368 4.470 -0.001 0.000 0.235 155 S C 1.331 175.870 174.600 -0.101 0.000 0.988 155 S CA 1.089 59.236 58.200 -0.089 0.000 0.944 155 S CB -0.966 62.199 63.200 -0.058 0.000 0.762 155 S HN 0.572 nan 8.310 nan 0.000 0.526 156 T N -3.768 110.752 114.554 -0.058 0.000 3.252 156 T HA 0.612 4.961 4.350 -0.001 0.000 0.286 156 T C 1.242 175.921 174.700 -0.035 0.000 1.013 156 T CA 0.185 62.279 62.100 -0.010 0.000 0.914 156 T CB 0.109 69.036 68.868 0.098 0.000 1.131 156 T HN 1.037 nan 8.240 nan 0.000 0.529 157 G N 0.600 109.331 108.800 -0.115 0.000 2.162 157 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.260 157 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.260 157 G C 1.017 175.888 174.900 -0.048 0.000 0.976 157 G CA -0.008 45.025 45.100 -0.112 0.000 0.655 157 G HN 0.982 nan 8.290 nan 0.000 0.533 158 G N -1.004 107.800 108.800 0.006 0.000 2.777 158 G HA2 0.374 4.334 3.960 -0.001 0.000 0.211 158 G HA3 0.374 4.334 3.960 -0.001 0.000 0.211 158 G C 0.548 175.480 174.900 0.053 0.000 1.149 158 G CA 1.389 46.495 45.100 0.009 0.000 0.785 158 G HN 0.721 nan 8.290 nan 0.000 0.536 159 T N 1.297 115.916 114.554 0.110 0.000 2.786 159 T HA 0.426 4.776 4.350 -0.001 0.000 0.283 159 T C -0.284 174.533 174.700 0.195 0.000 0.992 159 T CA -0.433 61.764 62.100 0.162 0.000 0.954 159 T CB 2.071 71.080 68.868 0.234 0.000 0.934 159 T HN 0.174 nan 8.240 nan 0.000 0.440 160 Q N 1.750 121.618 119.800 0.113 0.000 2.354 160 Q HA 0.245 4.584 4.340 -0.001 0.000 0.244 160 Q C 1.062 177.116 176.000 0.090 0.000 0.969 160 Q CA -0.699 55.165 55.803 0.102 0.000 0.885 160 Q CB 1.003 29.768 28.738 0.045 0.000 1.241 160 Q HN 0.440 nan 8.270 nan 0.000 0.461 161 L N 4.125 125.403 121.223 0.092 0.000 2.013 161 L HA -0.168 4.172 4.340 -0.001 0.000 0.212 161 L C -0.954 175.870 176.870 -0.077 0.000 1.073 161 L CA 2.282 57.124 54.840 0.002 0.000 0.753 161 L CB -1.205 40.861 42.059 0.012 0.000 0.890 161 L HN 0.607 nan 8.230 nan 0.000 0.432 162 P HA -0.111 nan 4.420 nan 0.000 0.216 162 P C 1.595 178.859 177.300 -0.060 0.000 1.150 162 P CA 1.790 64.853 63.100 -0.062 0.000 0.837 162 P CB -0.164 31.513 31.700 -0.038 0.000 0.786 163 T N -0.111 114.414 114.554 -0.048 0.000 2.777 163 T HA -0.095 4.254 4.350 -0.001 0.000 0.266 163 T C 1.718 176.348 174.700 -0.116 0.000 1.040 163 T CA 0.734 62.802 62.100 -0.053 0.000 1.141 163 T CB -0.874 67.981 68.868 -0.021 0.000 0.868 163 T HN 0.043 nan 8.240 nan 0.000 0.444 164 L N 0.755 121.875 121.223 -0.171 0.000 2.012 164 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 164 L C 2.860 179.524 176.870 -0.344 0.000 1.073 164 L CA 1.855 56.466 54.840 -0.381 0.000 0.748 164 L CB -0.780 40.975 42.059 -0.507 0.000 0.891 164 L HN 0.296 nan 8.230 nan 0.000 0.431 165 A N -0.126 122.615 122.820 -0.131 0.000 1.883 165 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 165 A C 2.406 180.015 177.584 0.042 0.000 1.186 165 A CA 1.865 53.918 52.037 0.027 0.000 0.624 165 A CB -0.702 18.262 19.000 -0.060 0.000 0.822 165 A HN 0.470 nan 8.150 nan 0.000 0.444 166 R N -0.158 120.331 120.500 -0.018 0.000 2.081 166 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 166 R C 2.182 178.485 176.300 0.004 0.000 1.131 166 R CA 1.893 57.995 56.100 0.003 0.000 0.960 166 R CB -0.356 29.936 30.300 -0.015 0.000 0.856 166 R HN 0.486 nan 8.270 nan 0.000 0.436 167 S N 0.407 116.061 115.700 -0.077 0.000 2.383 167 S HA -0.084 4.386 4.470 -0.001 0.000 0.227 167 S C 1.562 176.128 174.600 -0.057 0.000 1.026 167 S CA 1.097 59.227 58.200 -0.116 0.000 0.981 167 S CB -0.298 62.755 63.200 -0.246 0.000 0.818 167 S HN 0.242 nan 8.310 nan 0.000 0.472 168 F N 1.819 121.766 119.950 -0.005 0.000 2.126 168 F HA -0.040 4.486 4.527 -0.001 0.000 0.299 168 F C 2.056 177.896 175.800 0.066 0.000 1.096 168 F CA 0.265 58.297 58.000 0.053 0.000 1.255 168 F CB -0.887 38.205 39.000 0.154 0.000 0.997 168 F HN 0.158 nan 8.300 nan 0.000 0.479 169 I N -0.431 120.289 120.570 0.249 0.000 2.208 169 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 169 I C 2.373 178.611 176.117 0.201 0.000 1.097 169 I CA 1.374 62.802 61.300 0.213 0.000 1.363 169 I CB -0.518 37.590 38.000 0.180 0.000 1.051 169 I HN 0.071 nan 8.210 nan 0.000 0.413 170 I N 0.060 120.718 120.570 0.147 0.000 2.179 170 I HA -0.341 3.829 4.170 -0.001 0.000 0.242 170 I C 2.663 178.874 176.117 0.157 0.000 1.088 170 I CA 1.345 62.719 61.300 0.124 0.000 1.357 170 I CB -0.388 37.659 38.000 0.079 0.000 1.051 170 I HN 0.365 nan 8.210 nan 0.000 0.409 171 C N 0.631 120.035 119.300 0.173 0.000 2.429 171 C HA -0.123 4.336 4.460 -0.001 0.000 0.277 171 C C 2.709 177.832 174.990 0.221 0.000 1.262 171 C CA 0.521 59.661 59.018 0.203 0.000 1.733 171 C CB -0.849 27.016 27.740 0.208 0.000 2.010 171 C HN 0.431 nan 8.230 nan 0.000 0.483 172 I N 0.566 121.275 120.570 0.232 0.000 2.252 172 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 172 I C 2.693 178.971 176.117 0.269 0.000 1.102 172 I CA 1.563 63.002 61.300 0.233 0.000 1.385 172 I CB -0.611 37.479 38.000 0.150 0.000 1.064 172 I HN 0.468 nan 8.210 nan 0.000 0.414 173 Q N 0.084 120.051 119.800 0.278 0.000 2.123 173 Q HA -0.106 4.234 4.340 -0.001 0.000 0.199 173 Q C 2.226 178.332 176.000 0.176 0.000 0.966 173 Q CA 1.298 57.243 55.803 0.237 0.000 0.845 173 Q CB -0.052 28.797 28.738 0.185 0.000 0.907 173 Q HN 0.537 nan 8.270 nan 0.000 0.439 174 M N -0.578 119.133 119.600 0.185 0.000 2.506 174 M HA 0.031 4.510 4.480 -0.001 0.000 0.260 174 M C 1.380 177.830 176.300 0.249 0.000 1.104 174 M CA 0.926 56.361 55.300 0.224 0.000 1.112 174 M CB 0.380 33.107 32.600 0.211 0.000 1.401 174 M HN 0.188 nan 8.290 nan 0.000 0.473 175 I N -2.408 118.261 120.570 0.165 0.000 4.021 175 I HA 0.024 4.193 4.170 -0.001 0.000 0.245 175 I C 2.116 178.215 176.117 -0.029 0.000 1.093 175 I CA 0.110 61.439 61.300 0.049 0.000 1.702 175 I CB -0.483 37.607 38.000 0.150 0.000 1.597 175 I HN -0.068 nan 8.210 nan 0.000 0.443 176 S N 0.945 116.657 115.700 0.021 0.000 2.359 176 S HA -0.259 4.211 4.470 -0.001 0.000 0.223 176 S C 1.855 176.389 174.600 -0.110 0.000 1.039 176 S CA 2.118 60.271 58.200 -0.078 0.000 1.042 176 S CB -0.317 62.862 63.200 -0.036 0.000 0.915 176 S HN 0.354 nan 8.310 nan 0.000 0.439 177 E N 1.220 121.449 120.200 0.047 0.000 2.150 177 E HA 0.043 4.393 4.350 -0.001 0.000 0.193 177 E C 1.984 178.646 176.600 0.103 0.000 0.985 177 E CA 1.020 57.486 56.400 0.109 0.000 0.814 177 E CB -0.429 29.416 29.700 0.241 0.000 0.752 177 E HN 0.422 nan 8.360 nan 0.000 0.466 178 A N 0.600 123.468 122.820 0.080 0.000 1.873 178 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 178 A C 2.401 180.029 177.584 0.074 0.000 1.186 178 A CA 1.935 54.029 52.037 0.094 0.000 0.616 178 A CB -0.930 18.111 19.000 0.068 0.000 0.823 178 A HN 0.349 nan 8.150 nan 0.000 0.442 179 A N -0.614 122.176 122.820 -0.049 0.000 1.898 179 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 179 A C 2.256 179.831 177.584 -0.016 0.000 1.181 179 A CA 1.581 53.567 52.037 -0.084 0.000 0.620 179 A CB -0.482 18.416 19.000 -0.171 0.000 0.819 179 A HN 0.519 nan 8.150 nan 0.000 0.442 180 R N -1.530 118.946 120.500 -0.040 0.000 2.080 180 R HA -0.171 4.168 4.340 -0.001 0.000 0.236 180 R C 2.023 178.375 176.300 0.087 0.000 1.137 180 R CA 1.955 58.033 56.100 -0.036 0.000 0.943 180 R CB -0.496 29.731 30.300 -0.122 0.000 0.846 180 R HN 0.560 nan 8.270 nan 0.000 0.431 181 F N 1.604 121.555 119.950 0.003 0.000 2.126 181 F HA -0.229 4.297 4.527 -0.001 0.000 0.299 181 F C 2.122 177.941 175.800 0.030 0.000 1.096 181 F CA 1.701 59.716 58.000 0.025 0.000 1.255 181 F CB -0.208 38.804 39.000 0.021 0.000 0.997 181 F HN 0.084 nan 8.300 nan 0.000 0.479 182 Q N -1.265 118.460 119.800 -0.125 0.000 2.167 182 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 182 Q C 2.064 177.956 176.000 -0.180 0.000 0.970 182 Q CA 1.689 57.352 55.803 -0.235 0.000 0.855 182 Q CB -0.526 28.190 28.738 -0.037 0.000 0.911 182 Q HN 0.659 nan 8.270 nan 0.000 0.438 183 Y N 0.967 121.158 120.300 -0.182 0.000 2.145 183 Y HA -0.227 4.323 4.550 -0.001 0.000 0.286 183 Y C 1.878 177.682 175.900 -0.160 0.000 1.145 183 Y CA 1.479 59.492 58.100 -0.145 0.000 1.148 183 Y CB 0.023 38.417 38.460 -0.110 0.000 0.981 183 Y HN 0.026 nan 8.280 nan 0.000 0.507 184 I N -0.183 120.392 120.570 0.008 0.000 2.353 184 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 184 I C 1.933 177.933 176.117 -0.195 0.000 1.119 184 I CA 1.062 62.330 61.300 -0.052 0.000 1.417 184 I CB -0.297 37.703 38.000 -0.001 0.000 1.078 184 I HN 0.252 nan 8.210 nan 0.000 0.421 185 E N 0.814 120.801 120.200 -0.355 0.000 2.208 185 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 185 E C 2.213 178.663 176.600 -0.251 0.000 0.988 185 E CA 1.034 57.228 56.400 -0.344 0.000 0.828 185 E CB -0.353 29.021 29.700 -0.542 0.000 0.763 185 E HN 0.507 nan 8.360 nan 0.000 0.478 186 G N 2.039 110.676 108.800 -0.272 0.000 2.422 186 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 186 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 186 G C 1.270 176.023 174.900 -0.246 0.000 1.146 186 G CA 0.820 45.767 45.100 -0.254 0.000 0.769 186 G HN 0.414 nan 8.290 nan 0.000 0.547 187 E N 0.035 120.075 120.200 -0.267 0.000 2.419 187 E HA 0.311 4.660 4.350 -0.001 0.000 0.190 187 E C 0.241 176.765 176.600 -0.128 0.000 1.040 187 E CA -0.538 55.740 56.400 -0.204 0.000 0.900 187 E CB -0.232 29.334 29.700 -0.222 0.000 1.054 187 E HN 0.097 nan 8.360 nan 0.000 0.462 188 M N 0.000 119.525 119.600 -0.125 0.000 2.572 188 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 188 M CA 0.000 55.247 55.300 -0.089 0.000 0.988 188 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 188 M HN 0.000 nan 8.290 nan 0.000 0.411