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 3ira_1_A DATA FIRST_RESID 0 DATA SEQUENCE AEPNRLIKEK SPYLLQHAYN PVDWYPWGEE AFEKARKENK PVFLSIGYST DATA SEQUENCE CHWCHMMAHE SFEDEEVAGL MNEAFVSIKV DREERPDIDN IYMTVCQIIL DATA SEQUENCE GRGGWPLNII MTPGKKPFFA GTYIPKNTRF NQIGMLELVP RIKEIWEQQH DATA SEQUENCE EEVLDSAEKI TSTIQEMIKE SS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.729 177.584 0.241 0.000 1.274 0 A CA 0.000 52.129 52.037 0.152 0.000 0.836 0 A CB 0.000 19.061 19.000 0.102 0.000 0.831 1 E N 3.371 123.661 120.200 0.149 0.000 2.174 1 E HA 0.524 4.873 4.350 -0.002 0.000 0.282 1 E C -2.247 174.332 176.600 -0.034 0.000 0.992 1 E CA -1.472 54.974 56.400 0.077 0.000 0.803 1 E CB 1.605 31.316 29.700 0.017 0.000 1.090 1 E HN 0.576 nan 8.360 nan 0.000 0.396 2 P HA 0.125 nan 4.420 nan 0.000 0.276 2 P C -0.346 176.783 177.300 -0.285 0.000 1.252 2 P CA -0.507 62.273 63.100 -0.534 0.000 0.802 2 P CB 0.701 31.949 31.700 -0.755 0.000 1.035 3 N N 0.319 118.863 118.700 -0.260 0.000 2.418 3 N HA 0.174 4.913 4.740 -0.002 0.000 0.283 3 N C 0.939 176.338 175.510 -0.185 0.000 1.267 3 N CA -0.584 52.356 53.050 -0.183 0.000 0.975 3 N CB 0.239 38.661 38.487 -0.107 0.000 1.167 3 N HN 0.172 nan 8.380 nan 0.000 0.581 4 R N -0.910 119.463 120.500 -0.211 0.000 2.200 4 R HA 0.041 4.380 4.340 -0.002 0.000 0.234 4 R C 1.382 177.617 176.300 -0.108 0.000 1.127 4 R CA 0.819 56.806 56.100 -0.190 0.000 0.989 4 R CB -0.726 29.388 30.300 -0.310 0.000 0.869 4 R HN 0.520 nan 8.270 nan 0.000 0.459 5 L N 0.290 121.467 121.223 -0.076 0.000 2.456 5 L HA -0.125 4.214 4.340 -0.002 0.000 0.224 5 L C 2.079 178.917 176.870 -0.054 0.000 1.148 5 L CA 0.212 55.025 54.840 -0.046 0.000 0.825 5 L CB -0.336 41.699 42.059 -0.040 0.000 0.937 5 L HN 0.162 nan 8.230 nan 0.000 0.450 6 I N 0.427 120.940 120.570 -0.095 0.000 2.423 6 I HA -0.272 3.897 4.170 -0.002 0.000 0.254 6 I C 2.221 178.318 176.117 -0.034 0.000 1.151 6 I CA 1.569 62.819 61.300 -0.083 0.000 1.421 6 I CB -0.180 37.742 38.000 -0.131 0.000 1.079 6 I HN 0.107 nan 8.210 nan 0.000 0.431 7 K N 0.820 121.202 120.400 -0.031 0.000 2.418 7 K HA 0.091 4.410 4.320 -0.002 0.000 0.195 7 K C 0.568 177.173 176.600 0.009 0.000 1.035 7 K CA 0.216 56.498 56.287 -0.008 0.000 1.003 7 K CB -0.369 32.125 32.500 -0.009 0.000 0.793 7 K HN 0.357 nan 8.250 nan 0.000 0.494 8 E N 1.046 121.253 120.200 0.010 0.000 2.374 8 E HA 0.070 4.419 4.350 -0.002 0.000 0.260 8 E C 0.997 177.617 176.600 0.033 0.000 1.101 8 E CA -0.130 56.286 56.400 0.027 0.000 0.907 8 E CB 0.825 30.542 29.700 0.028 0.000 1.014 8 E HN -0.168 nan 8.360 nan 0.000 0.427 9 K N 0.294 120.719 120.400 0.041 0.000 2.211 9 K HA 0.008 4.327 4.320 -0.002 0.000 0.201 9 K C 0.969 177.601 176.600 0.053 0.000 1.052 9 K CA 0.147 56.460 56.287 0.042 0.000 0.973 9 K CB -0.138 32.386 32.500 0.040 0.000 0.766 9 K HN 0.361 nan 8.250 nan 0.000 0.466 10 S N 2.803 118.543 115.700 0.066 0.000 2.546 10 S HA 0.029 4.498 4.470 -0.002 0.000 0.290 10 S C -1.853 172.810 174.600 0.104 0.000 1.262 10 S CA -1.066 57.191 58.200 0.095 0.000 1.083 10 S CB 0.788 64.062 63.200 0.124 0.000 0.859 10 S HN -0.115 nan 8.310 nan 0.000 0.495 11 P HA -0.079 nan 4.420 nan 0.000 0.217 11 P C 0.962 178.349 177.300 0.145 0.000 1.150 11 P CA 0.824 63.989 63.100 0.107 0.000 0.832 11 P CB -0.068 31.691 31.700 0.099 0.000 0.787 12 Y N 0.530 120.881 120.300 0.084 0.000 2.145 12 Y HA -0.190 4.360 4.550 -0.001 0.000 0.286 12 Y C 1.964 177.975 175.900 0.185 0.000 1.145 12 Y CA 1.584 59.764 58.100 0.133 0.000 1.148 12 Y CB -1.062 37.467 38.460 0.114 0.000 0.981 12 Y HN -0.207 nan 8.280 nan 0.000 0.507 13 L N -0.656 120.597 121.223 0.051 0.000 2.056 13 L HA -0.211 4.128 4.340 -0.002 0.000 0.207 13 L C 2.495 179.352 176.870 -0.021 0.000 1.078 13 L CA 1.069 55.864 54.840 -0.076 0.000 0.749 13 L CB -0.711 41.337 42.059 -0.020 0.000 0.901 13 L HN 0.265 nan 8.230 nan 0.000 0.433 14 L N -0.342 120.893 121.223 0.020 0.000 2.079 14 L HA -0.277 4.062 4.340 -0.002 0.000 0.210 14 L C 2.633 179.522 176.870 0.032 0.000 1.081 14 L CA 1.285 56.142 54.840 0.028 0.000 0.752 14 L CB -0.454 41.632 42.059 0.044 0.000 0.896 14 L HN 0.385 nan 8.230 nan 0.000 0.433 15 Q N -0.811 118.985 119.800 -0.007 0.000 2.439 15 Q HA -0.180 4.159 4.340 -0.002 0.000 0.211 15 Q C 1.378 177.269 176.000 -0.183 0.000 0.978 15 Q CA 0.947 56.697 55.803 -0.089 0.000 0.897 15 Q CB 0.147 28.788 28.738 -0.161 0.000 0.956 15 Q HN 0.632 nan 8.270 nan 0.000 0.483 16 H N -2.214 116.791 119.070 -0.109 0.000 2.652 16 H HA 0.242 4.797 4.556 -0.001 0.000 0.274 16 H C 1.326 176.679 175.328 0.042 0.000 1.021 16 H CA 0.435 56.450 56.048 -0.055 0.000 1.187 16 H CB 0.683 30.255 29.762 -0.317 0.000 1.505 16 H HN 0.272 nan 8.280 nan 0.000 0.530 17 A N 0.461 123.325 122.820 0.073 0.000 2.121 17 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 17 A C 0.991 178.389 177.584 -0.309 0.000 1.154 17 A CA 1.015 52.992 52.037 -0.100 0.000 0.679 17 A CB -0.524 18.362 19.000 -0.189 0.000 0.795 17 A HN 0.312 nan 8.150 nan 0.000 0.458 18 Y N -0.029 120.313 120.300 0.071 0.000 2.555 18 Y HA 0.202 4.751 4.550 -0.001 0.000 0.259 18 Y C 0.351 176.296 175.900 0.076 0.000 1.179 18 Y CA -1.084 57.047 58.100 0.053 0.000 1.230 18 Y CB -0.107 38.368 38.460 0.025 0.000 1.146 18 Y HN 0.154 nan 8.280 nan 0.000 0.526 19 N N 2.429 121.263 118.700 0.223 0.000 2.441 19 N HA -0.004 4.735 4.740 -0.002 0.000 0.251 19 N C -1.566 173.999 175.510 0.092 0.000 1.242 19 N CA -1.261 51.919 53.050 0.217 0.000 0.898 19 N CB 0.461 39.186 38.487 0.395 0.000 1.100 19 N HN 0.047 nan 8.380 nan 0.000 0.443 20 P HA -0.034 nan 4.420 nan 0.000 0.233 20 P C -0.026 177.192 177.300 -0.138 0.000 1.167 20 P CA 0.414 63.497 63.100 -0.028 0.000 0.770 20 P CB 0.369 32.060 31.700 -0.016 0.000 0.837 21 V N 2.367 122.131 119.914 -0.249 0.000 2.585 21 V HA -0.027 4.092 4.120 -0.002 0.000 0.296 21 V C 1.003 176.762 176.094 -0.557 0.000 1.035 21 V CA 0.334 62.284 62.300 -0.584 0.000 1.084 21 V CB -0.123 30.952 31.823 -1.247 0.000 0.953 21 V HN -0.008 nan 8.190 nan 0.000 0.483 22 D N 5.096 125.250 120.400 -0.409 0.000 2.688 22 D HA 0.084 4.723 4.640 -0.002 0.000 0.228 22 D C -0.024 176.177 176.300 -0.165 0.000 1.116 22 D CA -0.354 53.506 54.000 -0.233 0.000 1.023 22 D CB -0.189 40.530 40.800 -0.135 0.000 1.100 22 D HN 0.468 nan 8.370 nan 0.000 0.487 23 W N 1.567 122.808 121.300 -0.099 0.000 2.193 23 W HA 0.163 4.821 4.660 -0.002 0.000 0.338 23 W C 0.183 176.632 176.519 -0.116 0.000 1.310 23 W CA -0.504 56.797 57.345 -0.073 0.000 1.243 23 W CB 0.376 29.765 29.460 -0.120 0.000 1.165 23 W HN 0.169 nan 8.180 nan 0.000 0.566 24 Y N 3.634 124.043 120.300 0.182 0.000 2.457 24 Y HA 0.383 4.932 4.550 -0.001 0.000 0.333 24 Y C -1.537 174.408 175.900 0.075 0.000 1.119 24 Y CA -2.809 55.332 58.100 0.068 0.000 1.143 24 Y CB 0.752 39.195 38.460 -0.029 0.000 1.230 24 Y HN 0.135 nan 8.280 nan 0.000 0.469 25 P HA -0.056 nan 4.420 nan 0.000 0.276 25 P C -0.441 176.998 177.300 0.231 0.000 1.261 25 P CA -0.502 62.706 63.100 0.181 0.000 0.800 25 P CB 1.026 32.811 31.700 0.142 0.000 1.066 26 W N 1.277 122.638 121.300 0.101 0.000 2.322 26 W HA 0.379 5.038 4.660 -0.002 0.000 0.328 26 W C -0.189 176.428 176.519 0.163 0.000 1.395 26 W CA 1.662 59.094 57.345 0.144 0.000 1.267 26 W CB 0.228 29.776 29.460 0.148 0.000 1.259 26 W HN 0.677 nan 8.180 nan 0.000 0.560 27 G N 3.931 112.572 108.800 -0.266 0.000 2.316 27 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.296 27 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.296 27 G C -0.257 174.593 174.900 -0.083 0.000 1.399 27 G CA -0.635 44.415 45.100 -0.084 0.000 0.833 27 G HN 0.477 nan 8.290 nan 0.000 0.565 28 E N -0.503 119.696 120.200 -0.001 0.000 2.216 28 E HA -0.041 4.308 4.350 -0.002 0.000 0.192 28 E C 1.890 178.500 176.600 0.017 0.000 0.988 28 E CA 0.760 57.181 56.400 0.035 0.000 0.834 28 E CB 0.317 30.032 29.700 0.025 0.000 0.772 28 E HN 0.628 nan 8.360 nan 0.000 0.479 29 E N 1.028 121.232 120.200 0.006 0.000 2.070 29 E HA -0.264 4.085 4.350 -0.002 0.000 0.197 29 E C 2.038 178.532 176.600 -0.176 0.000 1.004 29 E CA 1.210 57.607 56.400 -0.005 0.000 0.805 29 E CB -0.043 29.721 29.700 0.107 0.000 0.744 29 E HN 0.223 nan 8.360 nan 0.000 0.451 30 A N 0.244 122.865 122.820 -0.332 0.000 1.877 30 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 30 A C 1.905 179.104 177.584 -0.641 0.000 1.186 30 A CA 1.394 52.959 52.037 -0.788 0.000 0.620 30 A CB -0.879 17.648 19.000 -0.788 0.000 0.822 30 A HN 0.326 nan 8.150 nan 0.000 0.443 31 F N 0.291 120.056 119.950 -0.308 0.000 2.234 31 F HA -0.059 4.467 4.527 -0.001 0.000 0.299 31 F C 2.400 178.111 175.800 -0.148 0.000 1.087 31 F CA 1.489 59.354 58.000 -0.225 0.000 1.340 31 F CB -0.325 38.536 39.000 -0.230 0.000 1.031 31 F HN 0.319 nan 8.300 nan 0.000 0.500 32 E N 0.159 120.364 120.200 0.009 0.000 2.072 32 E HA -0.218 4.131 4.350 -0.002 0.000 0.191 32 E C 2.160 178.733 176.600 -0.045 0.000 0.985 32 E CA 0.932 57.332 56.400 -0.000 0.000 0.801 32 E CB -0.190 29.510 29.700 0.001 0.000 0.750 32 E HN 0.305 nan 8.360 nan 0.000 0.452 33 K N 0.808 121.128 120.400 -0.133 0.000 2.063 33 K HA -0.180 4.139 4.320 -0.002 0.000 0.208 33 K C 2.146 178.677 176.600 -0.114 0.000 1.048 33 K CA 1.234 57.433 56.287 -0.146 0.000 0.928 33 K CB -0.105 32.227 32.500 -0.280 0.000 0.713 33 K HN 0.077 nan 8.250 nan 0.000 0.442 34 A N 1.248 123.980 122.820 -0.147 0.000 1.902 34 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 34 A C 2.141 179.746 177.584 0.035 0.000 1.181 34 A CA 1.495 53.486 52.037 -0.077 0.000 0.623 34 A CB -0.511 18.426 19.000 -0.106 0.000 0.818 34 A HN 0.337 nan 8.150 nan 0.000 0.443 35 R N -0.367 120.167 120.500 0.057 0.000 2.070 35 R HA -0.142 4.197 4.340 -0.002 0.000 0.233 35 R C 2.368 178.709 176.300 0.069 0.000 1.137 35 R CA 1.864 58.019 56.100 0.092 0.000 0.945 35 R CB -0.255 30.094 30.300 0.081 0.000 0.845 35 R HN 0.513 nan 8.270 nan 0.000 0.430 36 K N 0.263 120.685 120.400 0.036 0.000 2.063 36 K HA -0.156 4.163 4.320 -0.002 0.000 0.208 36 K C 1.270 177.889 176.600 0.032 0.000 1.048 36 K CA 1.643 57.947 56.287 0.027 0.000 0.928 36 K CB 0.139 32.645 32.500 0.011 0.000 0.713 36 K HN 0.282 nan 8.250 nan 0.000 0.442 37 E N 0.075 120.293 120.200 0.030 0.000 2.474 37 E HA -0.070 4.279 4.350 -0.002 0.000 0.194 37 E C -0.076 176.575 176.600 0.086 0.000 1.041 37 E CA -0.054 56.367 56.400 0.036 0.000 0.874 37 E CB -0.082 29.622 29.700 0.008 0.000 0.914 37 E HN 0.274 nan 8.360 nan 0.000 0.498 38 N N 1.925 120.703 118.700 0.130 0.000 2.714 38 N HA -0.176 4.563 4.740 -0.002 0.000 0.253 38 N C -1.243 174.496 175.510 0.382 0.000 1.024 38 N CA 0.723 53.934 53.050 0.269 0.000 0.726 38 N CB -0.975 37.639 38.487 0.212 0.000 0.908 38 N HN 0.116 nan 8.380 nan 0.000 0.542 39 K N 0.292 120.780 120.400 0.146 0.000 2.267 39 K HA 0.546 4.865 4.320 -0.002 0.000 0.246 39 K C -2.393 174.009 176.600 -0.330 0.000 0.954 39 K CA -1.979 54.239 56.287 -0.115 0.000 0.824 39 K CB 1.594 34.037 32.500 -0.095 0.000 1.167 39 K HN 0.043 nan 8.250 nan 0.000 0.431 40 P HA 0.048 nan 4.420 nan 0.000 0.272 40 P C -0.592 176.631 177.300 -0.129 0.000 1.230 40 P CA -0.409 62.406 63.100 -0.474 0.000 0.788 40 P CB 0.589 32.026 31.700 -0.439 0.000 0.949 41 V N 2.850 122.682 119.914 -0.137 0.000 2.407 41 V HA 0.252 4.371 4.120 -0.002 0.000 0.278 41 V C -0.055 175.877 176.094 -0.270 0.000 1.037 41 V CA -0.354 61.841 62.300 -0.176 0.000 0.900 41 V CB 0.325 32.028 31.823 -0.199 0.000 0.983 41 V HN 0.420 nan 8.190 nan 0.000 0.459 42 F N 6.643 126.325 119.950 -0.446 0.000 2.361 42 F HA 0.616 5.143 4.527 0.000 0.000 0.364 42 F C -0.453 175.238 175.800 -0.183 0.000 1.120 42 F CA -0.648 57.044 58.000 -0.514 0.000 1.102 42 F CB 1.171 39.718 39.000 -0.754 0.000 1.183 42 F HN 0.414 nan 8.300 nan 0.000 0.476 43 L N 6.198 127.224 121.223 -0.329 0.000 2.287 43 L HA 0.506 4.845 4.340 -0.002 0.000 0.287 43 L C -0.740 176.045 176.870 -0.142 0.000 1.022 43 L CA 0.041 54.808 54.840 -0.122 0.000 0.814 43 L CB 1.417 43.356 42.059 -0.199 0.000 1.217 43 L HN 0.502 nan 8.230 nan 0.000 0.420 44 S N 5.909 121.664 115.700 0.092 0.000 2.478 44 S HA 0.731 5.200 4.470 -0.002 0.000 0.312 44 S C -0.644 173.994 174.600 0.065 0.000 1.094 44 S CA -0.568 57.707 58.200 0.126 0.000 1.081 44 S CB 0.408 63.765 63.200 0.261 0.000 1.007 44 S HN 0.546 nan 8.310 nan 0.000 0.475 45 I N 4.209 124.867 120.570 0.147 0.000 2.406 45 I HA 0.689 4.858 4.170 -0.002 0.000 0.290 45 I C 0.689 176.983 176.117 0.296 0.000 0.999 45 I CA -0.430 60.988 61.300 0.196 0.000 1.124 45 I CB 1.950 40.088 38.000 0.231 0.000 1.289 45 I HN 0.760 nan 8.210 nan 0.000 0.441 46 G N 4.616 113.524 108.800 0.181 0.000 2.782 46 G HA2 0.758 4.717 3.960 -0.002 0.000 0.304 46 G HA3 0.758 4.717 3.960 -0.002 0.000 0.304 46 G C -1.914 172.648 174.900 -0.564 0.000 1.315 46 G CA -0.503 44.585 45.100 -0.019 0.000 0.791 46 G HN 0.584 nan 8.290 nan 0.000 0.519 47 Y N -2.753 116.917 120.300 -1.050 0.000 2.677 47 Y HA 0.574 5.124 4.550 -0.001 0.000 0.334 47 Y C 1.011 176.479 175.900 -0.720 0.000 1.196 47 Y CA -0.334 57.082 58.100 -1.139 0.000 1.059 47 Y CB 1.046 39.124 38.460 -0.636 0.000 1.315 47 Y HN 0.730 nan 8.280 nan 0.000 0.455 48 S N -1.180 114.406 115.700 -0.190 0.000 2.515 48 S HA -0.084 4.385 4.470 -0.002 0.000 0.231 48 S C 0.831 175.560 174.600 0.215 0.000 0.987 48 S CA 1.111 59.436 58.200 0.209 0.000 0.936 48 S CB -0.954 62.395 63.200 0.249 0.000 0.766 48 S HN 0.977 nan 8.310 nan 0.000 0.528 49 T N -1.581 113.022 114.554 0.083 0.000 3.248 49 T HA 0.341 4.690 4.350 -0.002 0.000 0.271 49 T C 0.138 174.764 174.700 -0.124 0.000 1.005 49 T CA -0.427 61.741 62.100 0.112 0.000 0.902 49 T CB -0.780 68.181 68.868 0.156 0.000 1.102 49 T HN 0.401 nan 8.240 nan 0.000 0.548 50 C N 2.736 121.651 119.300 -0.641 0.000 2.200 50 C HA 0.478 4.937 4.460 -0.002 0.000 0.328 50 C C 1.902 176.541 174.990 -0.584 0.000 1.148 50 C CA -0.505 58.046 59.018 -0.779 0.000 1.624 50 C CB -1.294 25.604 27.740 -1.403 0.000 2.167 50 C HN 0.781 nan 8.230 nan 0.000 0.484 51 H N 3.199 122.059 119.070 -0.350 0.000 2.321 51 H HA -0.172 4.383 4.556 -0.001 0.000 0.295 51 H C 1.284 176.303 175.328 -0.516 0.000 1.102 51 H CA 3.083 58.900 56.048 -0.384 0.000 1.266 51 H CB -0.072 29.412 29.762 -0.463 0.000 1.363 51 H HN 0.889 nan 8.280 nan 0.000 0.492 52 W N -0.782 120.462 121.300 -0.094 0.000 2.584 52 W HA -0.008 4.651 4.660 -0.002 0.000 0.264 52 W C 2.628 179.166 176.519 0.031 0.000 1.264 52 W CA 0.583 57.872 57.345 -0.093 0.000 1.306 52 W CB -0.310 29.149 29.460 -0.002 0.000 1.110 52 W HN 0.242 nan 8.180 nan 0.000 0.606 53 C N -1.062 118.269 119.300 0.051 0.000 2.446 53 C HA -0.177 4.282 4.460 -0.002 0.000 0.277 53 C C 2.505 177.576 174.990 0.135 0.000 1.275 53 C CA 0.743 59.830 59.018 0.115 0.000 1.727 53 C CB -1.477 26.258 27.740 -0.010 0.000 2.010 53 C HN 0.364 nan 8.230 nan 0.000 0.486 54 H N 0.190 119.293 119.070 0.055 0.000 2.389 54 H HA -0.013 4.542 4.556 -0.002 0.000 0.299 54 H C 2.365 177.689 175.328 -0.005 0.000 1.081 54 H CA 1.112 57.162 56.048 0.003 0.000 1.345 54 H CB -0.575 29.111 29.762 -0.126 0.000 1.393 54 H HN 0.385 nan 8.280 nan 0.000 0.520 55 M N -0.067 119.522 119.600 -0.019 0.000 2.080 55 M HA -0.170 4.309 4.480 -0.002 0.000 0.260 55 M C 2.507 178.985 176.300 0.297 0.000 1.068 55 M CA 1.262 56.588 55.300 0.042 0.000 1.109 55 M CB -0.769 31.724 32.600 -0.178 0.000 1.342 55 M HN 0.256 nan 8.290 nan 0.000 0.405 56 M N -0.493 119.331 119.600 0.373 0.000 2.175 56 M HA -0.114 4.365 4.480 -0.002 0.000 0.264 56 M C 2.146 178.403 176.300 -0.071 0.000 1.063 56 M CA 1.637 57.016 55.300 0.131 0.000 1.119 56 M CB -0.164 32.464 32.600 0.047 0.000 1.377 56 M HN 0.246 nan 8.290 nan 0.000 0.415 57 A N -0.743 122.211 122.820 0.225 0.000 1.883 57 A HA -0.275 4.044 4.320 -0.002 0.000 0.217 57 A C 1.830 179.557 177.584 0.238 0.000 1.186 57 A CA 2.280 54.545 52.037 0.379 0.000 0.624 57 A CB -1.208 18.033 19.000 0.401 0.000 0.822 57 A HN 0.715 nan 8.150 nan 0.000 0.444 58 H N -0.264 118.869 119.070 0.105 0.000 2.353 58 H HA -0.049 4.505 4.556 -0.002 0.000 0.300 58 H C 1.887 177.249 175.328 0.056 0.000 1.090 58 H CA 2.173 58.259 56.048 0.063 0.000 1.327 58 H CB -0.041 29.741 29.762 0.032 0.000 1.383 58 H HN 0.622 nan 8.280 nan 0.000 0.508 59 E N -1.185 118.999 120.200 -0.028 0.000 2.140 59 E HA 0.031 4.380 4.350 -0.002 0.000 0.191 59 E C 1.794 178.336 176.600 -0.097 0.000 0.973 59 E CA 0.907 57.249 56.400 -0.096 0.000 0.829 59 E CB 0.432 30.164 29.700 0.053 0.000 0.781 59 E HN 0.315 nan 8.360 nan 0.000 0.466 60 S N -0.434 115.192 115.700 -0.124 0.000 2.979 60 S HA 0.152 4.621 4.470 -0.002 0.000 0.243 60 S C 1.528 176.122 174.600 -0.011 0.000 1.036 60 S CA -0.310 57.793 58.200 -0.162 0.000 0.846 60 S CB -0.074 62.915 63.200 -0.351 0.000 0.806 60 S HN 0.147 nan 8.310 nan 0.000 0.568 61 F N 2.160 122.185 119.950 0.125 0.000 2.325 61 F HA 0.066 4.591 4.527 -0.003 0.000 0.299 61 F C 2.206 178.079 175.800 0.122 0.000 1.090 61 F CA 0.603 58.703 58.000 0.167 0.000 1.392 61 F CB -0.038 39.214 39.000 0.420 0.000 1.053 61 F HN 0.222 nan 8.300 nan 0.000 0.521 62 E N -0.085 120.265 120.200 0.250 0.000 2.478 62 E HA -0.079 4.270 4.350 -0.002 0.000 0.194 62 E C -0.030 176.605 176.600 0.058 0.000 1.045 62 E CA -0.056 56.428 56.400 0.139 0.000 0.868 62 E CB -0.010 29.751 29.700 0.103 0.000 0.885 62 E HN 0.239 nan 8.360 nan 0.000 0.505 63 D N 0.798 121.219 120.400 0.035 0.000 2.312 63 D HA -0.019 4.620 4.640 -0.002 0.000 0.252 63 D C 1.022 177.319 176.300 -0.005 0.000 1.150 63 D CA 0.034 54.029 54.000 -0.008 0.000 0.870 63 D CB 0.852 41.633 40.800 -0.031 0.000 1.153 63 D HN -0.149 nan 8.370 nan 0.000 0.457 64 E N 2.909 123.102 120.200 -0.013 0.000 2.110 64 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 64 E C 1.316 177.895 176.600 -0.035 0.000 0.988 64 E CA 0.776 57.163 56.400 -0.021 0.000 0.804 64 E CB 0.113 29.802 29.700 -0.018 0.000 0.745 64 E HN 0.744 nan 8.360 nan 0.000 0.458 65 E N 0.740 120.919 120.200 -0.034 0.000 2.028 65 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 65 E C 2.239 178.808 176.600 -0.052 0.000 0.988 65 E CA 0.982 57.357 56.400 -0.041 0.000 0.799 65 E CB 0.201 29.880 29.700 -0.034 0.000 0.755 65 E HN -0.025 nan 8.360 nan 0.000 0.447 66 V N 1.597 121.484 119.914 -0.045 0.000 2.282 66 V HA -0.323 3.796 4.120 -0.002 0.000 0.249 66 V C 2.531 178.582 176.094 -0.073 0.000 1.057 66 V CA 2.054 64.324 62.300 -0.051 0.000 1.032 66 V CB -0.946 30.856 31.823 -0.034 0.000 0.645 66 V HN 0.465 nan 8.190 nan 0.000 0.447 67 A N 0.388 123.169 122.820 -0.065 0.000 1.902 67 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 67 A C 2.444 179.945 177.584 -0.137 0.000 1.181 67 A CA 2.053 54.022 52.037 -0.113 0.000 0.623 67 A CB -1.339 17.607 19.000 -0.090 0.000 0.818 67 A HN 0.549 nan 8.150 nan 0.000 0.443 68 G N -0.044 108.694 108.800 -0.104 0.000 2.476 68 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 68 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 68 G C 1.556 176.376 174.900 -0.133 0.000 1.164 68 G CA 1.181 46.218 45.100 -0.105 0.000 0.768 68 G HN 0.450 nan 8.290 nan 0.000 0.560 69 L N -0.329 120.813 121.223 -0.134 0.000 2.083 69 L HA -0.012 4.327 4.340 -0.002 0.000 0.209 69 L C 3.085 179.799 176.870 -0.261 0.000 1.083 69 L CA 0.940 55.677 54.840 -0.172 0.000 0.752 69 L CB -0.310 41.665 42.059 -0.139 0.000 0.899 69 L HN 0.220 nan 8.230 nan 0.000 0.433 70 M N -0.544 118.913 119.600 -0.237 0.000 2.175 70 M HA -0.161 4.318 4.480 -0.002 0.000 0.264 70 M C 1.845 177.976 176.300 -0.281 0.000 1.063 70 M CA 1.404 56.541 55.300 -0.272 0.000 1.119 70 M CB -0.361 32.095 32.600 -0.240 0.000 1.377 70 M HN 0.265 nan 8.290 nan 0.000 0.415 71 N N 0.248 118.809 118.700 -0.233 0.000 2.270 71 N HA -0.099 4.640 4.740 -0.002 0.000 0.181 71 N C 1.422 176.825 175.510 -0.178 0.000 1.016 71 N CA 1.095 54.033 53.050 -0.187 0.000 0.870 71 N CB -0.147 38.246 38.487 -0.157 0.000 0.979 71 N HN 0.439 nan 8.380 nan 0.000 0.431 72 E N 0.505 120.583 120.200 -0.202 0.000 2.072 72 E HA 0.028 4.377 4.350 -0.002 0.000 0.190 72 E C 1.808 178.248 176.600 -0.267 0.000 0.982 72 E CA 1.098 57.384 56.400 -0.190 0.000 0.803 72 E CB 0.010 29.611 29.700 -0.165 0.000 0.755 72 E HN 0.330 nan 8.360 nan 0.000 0.453 73 A N 0.046 122.583 122.820 -0.470 0.000 1.975 73 A HA 0.078 4.397 4.320 -0.002 0.000 0.215 73 A C 0.327 177.507 177.584 -0.673 0.000 1.170 73 A CA 0.798 52.388 52.037 -0.746 0.000 0.656 73 A CB 0.143 18.334 19.000 -1.348 0.000 0.821 73 A HN 0.106 nan 8.150 nan 0.000 0.449 74 F N -2.631 117.222 119.950 -0.161 0.000 2.629 74 F HA 0.562 5.088 4.527 -0.002 0.000 0.316 74 F C -0.300 175.397 175.800 -0.171 0.000 1.081 74 F CA -1.713 56.185 58.000 -0.171 0.000 0.954 74 F CB 1.499 40.426 39.000 -0.120 0.000 1.337 74 F HN -0.261 nan 8.300 nan 0.000 0.474 75 V N 1.411 121.348 119.914 0.037 0.000 2.383 75 V HA 0.462 4.581 4.120 -0.002 0.000 0.275 75 V C -0.393 175.674 176.094 -0.044 0.000 1.036 75 V CA -0.443 61.800 62.300 -0.096 0.000 0.889 75 V CB 1.206 32.855 31.823 -0.291 0.000 0.985 75 V HN 0.742 nan 8.190 nan 0.000 0.459 76 S N 6.200 121.905 115.700 0.008 0.000 2.451 76 S HA 0.707 5.176 4.470 -0.002 0.000 0.301 76 S C -0.422 174.374 174.600 0.327 0.000 1.116 76 S CA -0.400 57.852 58.200 0.086 0.000 1.093 76 S CB 1.069 64.089 63.200 -0.300 0.000 1.017 76 S HN 0.522 nan 8.310 nan 0.000 0.482 77 I N 2.622 123.434 120.570 0.403 0.000 2.498 77 I HA 0.436 4.605 4.170 -0.002 0.000 0.290 77 I C -0.466 175.791 176.117 0.232 0.000 1.032 77 I CA -0.848 60.638 61.300 0.310 0.000 1.073 77 I CB 2.063 40.123 38.000 0.100 0.000 1.251 77 I HN 0.330 nan 8.210 nan 0.000 0.426 78 K N 4.869 125.266 120.400 -0.004 0.000 2.235 78 K HA 0.673 4.992 4.320 -0.002 0.000 0.266 78 K C -1.403 175.135 176.600 -0.104 0.000 0.980 78 K CA -0.399 55.645 56.287 -0.405 0.000 0.849 78 K CB 1.620 33.507 32.500 -1.021 0.000 1.098 78 K HN 0.351 nan 8.250 nan 0.000 0.445 79 V N 3.290 123.190 119.914 -0.024 0.000 2.604 79 V HA 0.283 4.402 4.120 -0.002 0.000 0.305 79 V C -1.087 175.078 176.094 0.118 0.000 1.043 79 V CA -0.910 61.435 62.300 0.074 0.000 0.888 79 V CB 1.944 33.814 31.823 0.077 0.000 0.995 79 V HN 0.805 nan 8.190 nan 0.000 0.429 80 D N 3.503 123.973 120.400 0.117 0.000 2.317 80 D HA 0.231 4.870 4.640 -0.002 0.000 0.234 80 D C 1.088 177.373 176.300 -0.026 0.000 1.112 80 D CA -0.355 53.691 54.000 0.075 0.000 0.840 80 D CB 1.157 42.055 40.800 0.163 0.000 1.078 80 D HN 0.446 nan 8.370 nan 0.000 0.486 81 R N 3.288 123.733 120.500 -0.091 0.000 2.117 81 R HA -0.167 4.172 4.340 -0.002 0.000 0.243 81 R C 0.977 177.182 176.300 -0.158 0.000 1.143 81 R CA 1.433 57.460 56.100 -0.122 0.000 0.968 81 R CB 0.141 30.296 30.300 -0.241 0.000 0.863 81 R HN 0.608 nan 8.270 nan 0.000 0.444 82 E N -0.347 119.752 120.200 -0.168 0.000 2.268 82 E HA -0.146 4.203 4.350 -0.002 0.000 0.195 82 E C 1.667 178.221 176.600 -0.077 0.000 0.995 82 E CA 0.973 57.287 56.400 -0.143 0.000 0.836 82 E CB 0.134 29.760 29.700 -0.123 0.000 0.763 82 E HN 0.532 nan 8.360 nan 0.000 0.491 83 E N -0.063 120.111 120.200 -0.043 0.000 2.201 83 E HA 0.061 4.410 4.350 -0.002 0.000 0.193 83 E C 0.603 177.186 176.600 -0.029 0.000 0.957 83 E CA 0.263 56.653 56.400 -0.017 0.000 0.858 83 E CB 0.548 30.259 29.700 0.019 0.000 0.816 83 E HN -0.095 nan 8.360 nan 0.000 0.475 84 R N 1.260 121.732 120.500 -0.045 0.000 2.868 84 R HA 0.173 4.512 4.340 -0.002 0.000 0.289 84 R C -2.073 174.176 176.300 -0.084 0.000 1.443 84 R CA -1.891 54.164 56.100 -0.075 0.000 1.651 84 R CB 0.506 30.737 30.300 -0.115 0.000 1.242 84 R HN 0.112 nan 8.270 nan 0.000 0.621 85 P HA -0.167 nan 4.420 nan 0.000 0.220 85 P C 0.657 177.921 177.300 -0.061 0.000 1.148 85 P CA 1.117 64.177 63.100 -0.066 0.000 0.803 85 P CB 0.347 32.003 31.700 -0.073 0.000 0.782 86 D N 0.690 121.042 120.400 -0.080 0.000 2.117 86 D HA -0.174 4.465 4.640 -0.002 0.000 0.197 86 D C 2.076 178.295 176.300 -0.136 0.000 0.987 86 D CA 1.060 55.002 54.000 -0.096 0.000 0.829 86 D CB -1.165 39.579 40.800 -0.092 0.000 0.961 86 D HN 0.235 nan 8.370 nan 0.000 0.460 87 I N 0.907 121.369 120.570 -0.179 0.000 2.315 87 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 87 I C 2.295 178.386 176.117 -0.043 0.000 1.117 87 I CA 1.391 62.556 61.300 -0.225 0.000 1.404 87 I CB -0.328 37.397 38.000 -0.458 0.000 1.071 87 I HN -0.046 nan 8.210 nan 0.000 0.419 88 D N 1.157 121.557 120.400 -0.001 0.000 2.123 88 D HA -0.214 4.425 4.640 -0.002 0.000 0.196 88 D C 1.904 178.253 176.300 0.081 0.000 0.992 88 D CA 1.545 55.616 54.000 0.117 0.000 0.833 88 D CB 0.017 40.908 40.800 0.151 0.000 0.954 88 D HN 0.152 nan 8.370 nan 0.000 0.455 89 N N -0.188 118.514 118.700 0.003 0.000 2.216 89 N HA -0.064 4.675 4.740 -0.002 0.000 0.183 89 N C 1.987 177.430 175.510 -0.112 0.000 1.017 89 N CA 0.556 53.589 53.050 -0.029 0.000 0.861 89 N CB -0.228 38.236 38.487 -0.038 0.000 0.986 89 N HN 0.365 nan 8.380 nan 0.000 0.428 90 I N -0.068 120.376 120.570 -0.210 0.000 2.163 90 I HA -0.300 3.869 4.170 -0.002 0.000 0.243 90 I C 1.585 177.400 176.117 -0.503 0.000 1.085 90 I CA 1.369 62.429 61.300 -0.400 0.000 1.347 90 I CB -0.291 37.354 38.000 -0.592 0.000 1.044 90 I HN 0.112 nan 8.210 nan 0.000 0.408 91 Y N -1.019 119.244 120.300 -0.062 0.000 2.420 91 Y HA -0.147 4.402 4.550 -0.001 0.000 0.292 91 Y C 2.419 178.267 175.900 -0.087 0.000 1.119 91 Y CA 0.538 58.601 58.100 -0.062 0.000 1.229 91 Y CB -0.191 38.239 38.460 -0.051 0.000 1.026 91 Y HN 0.131 nan 8.280 nan 0.000 0.554 92 M N 0.047 119.643 119.600 -0.006 0.000 2.159 92 M HA -0.168 4.311 4.480 -0.002 0.000 0.263 92 M C 1.916 178.154 176.300 -0.102 0.000 1.063 92 M CA 1.914 57.156 55.300 -0.098 0.000 1.110 92 M CB -0.755 31.776 32.600 -0.114 0.000 1.374 92 M HN 0.054 nan 8.290 nan 0.000 0.411 93 T N -0.252 114.244 114.554 -0.096 0.000 2.708 93 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 93 T C 1.861 176.513 174.700 -0.079 0.000 1.037 93 T CA 1.811 63.856 62.100 -0.092 0.000 1.146 93 T CB -0.606 68.202 68.868 -0.100 0.000 0.865 93 T HN 0.246 nan 8.240 nan 0.000 0.435 94 V N 0.824 120.696 119.914 -0.070 0.000 2.332 94 V HA -0.219 3.900 4.120 -0.002 0.000 0.248 94 V C 2.823 178.890 176.094 -0.046 0.000 1.055 94 V CA 1.655 63.938 62.300 -0.029 0.000 1.038 94 V CB -0.773 31.081 31.823 0.052 0.000 0.651 94 V HN 0.710 nan 8.190 nan 0.000 0.450 95 C N -0.202 119.061 119.300 -0.062 0.000 2.446 95 C HA -0.187 4.272 4.460 -0.002 0.000 0.277 95 C C 2.841 177.762 174.990 -0.116 0.000 1.275 95 C CA 1.486 60.439 59.018 -0.109 0.000 1.727 95 C CB -0.980 26.679 27.740 -0.136 0.000 2.010 95 C HN 0.639 nan 8.230 nan 0.000 0.486 96 Q N 0.136 119.871 119.800 -0.109 0.000 2.135 96 Q HA -0.165 4.174 4.340 -0.002 0.000 0.204 96 Q C 2.076 178.031 176.000 -0.076 0.000 0.981 96 Q CA 2.041 57.786 55.803 -0.096 0.000 0.856 96 Q CB -0.196 28.487 28.738 -0.091 0.000 0.902 96 Q HN 0.732 nan 8.270 nan 0.000 0.425 97 I N 0.101 120.632 120.570 -0.066 0.000 2.179 97 I HA -0.289 3.880 4.170 -0.002 0.000 0.242 97 I C 2.074 178.159 176.117 -0.053 0.000 1.088 97 I CA 1.210 62.480 61.300 -0.050 0.000 1.357 97 I CB -0.116 37.861 38.000 -0.038 0.000 1.051 97 I HN 0.206 nan 8.210 nan 0.000 0.409 98 I N -0.110 120.419 120.570 -0.068 0.000 2.277 98 I HA -0.219 3.950 4.170 -0.002 0.000 0.243 98 I C 2.068 178.126 176.117 -0.100 0.000 1.094 98 I CA 1.268 62.519 61.300 -0.081 0.000 1.393 98 I CB -0.041 37.893 38.000 -0.111 0.000 1.078 98 I HN 0.161 nan 8.210 nan 0.000 0.417 99 L N -0.200 120.953 121.223 -0.116 0.000 2.556 99 L HA 0.273 4.612 4.340 -0.002 0.000 0.226 99 L C 1.556 178.373 176.870 -0.088 0.000 1.089 99 L CA 0.586 55.355 54.840 -0.118 0.000 0.864 99 L CB -0.041 41.930 42.059 -0.146 0.000 1.067 99 L HN 0.475 nan 8.230 nan 0.000 0.477 100 G N 1.844 110.597 108.800 -0.079 0.000 2.155 100 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.257 100 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.257 100 G C 0.315 175.173 174.900 -0.069 0.000 0.983 100 G CA 0.764 45.825 45.100 -0.064 0.000 0.676 100 G HN 0.543 nan 8.290 nan 0.000 0.528 101 R N -1.842 118.605 120.500 -0.088 0.000 2.762 101 R HA 0.769 5.108 4.340 -0.002 0.000 0.271 101 R C -0.063 176.157 176.300 -0.132 0.000 1.038 101 R CA -0.448 55.594 56.100 -0.096 0.000 0.906 101 R CB 0.626 30.876 30.300 -0.084 0.000 1.259 101 R HN 1.285 nan 8.270 nan 0.000 0.457 102 G N -1.330 107.373 108.800 -0.162 0.000 2.649 102 G HA2 0.740 4.699 3.960 -0.002 0.000 0.290 102 G HA3 0.740 4.699 3.960 -0.002 0.000 0.290 102 G C -0.995 173.721 174.900 -0.306 0.000 1.426 102 G CA -0.454 44.499 45.100 -0.246 0.000 0.794 102 G HN 0.987 nan 8.290 nan 0.000 0.483 103 G N -1.862 106.637 108.800 -0.502 0.000 2.327 103 G HA2 0.421 4.380 3.960 -0.002 0.000 0.291 103 G HA3 0.421 4.380 3.960 -0.002 0.000 0.291 103 G C -1.854 172.689 174.900 -0.595 0.000 1.290 103 G CA -0.784 43.992 45.100 -0.540 0.000 0.857 103 G HN 0.654 nan 8.290 nan 0.000 0.520 104 W N 0.641 122.028 121.300 0.145 0.000 2.706 104 W HA 0.524 5.183 4.660 -0.002 0.000 0.346 104 W C -1.941 174.694 176.519 0.193 0.000 1.071 104 W CA -1.469 55.974 57.345 0.163 0.000 1.206 104 W CB 1.843 31.429 29.460 0.210 0.000 1.413 104 W HN 0.443 nan 8.180 nan 0.000 0.542 105 P HA 0.075 nan 4.420 nan 0.000 0.269 105 P C -0.767 176.685 177.300 0.254 0.000 1.215 105 P CA -0.160 63.182 63.100 0.405 0.000 0.780 105 P CB 1.348 33.287 31.700 0.399 0.000 0.898 106 L N 3.706 125.065 121.223 0.227 0.000 2.280 106 L HA 0.379 4.718 4.340 -0.002 0.000 0.287 106 L C -0.235 176.657 176.870 0.037 0.000 1.023 106 L CA -0.197 54.672 54.840 0.049 0.000 0.819 106 L CB -0.050 42.016 42.059 0.013 0.000 1.212 106 L HN 0.286 nan 8.230 nan 0.000 0.420 107 N N 6.838 125.511 118.700 -0.046 0.000 2.407 107 N HA 0.487 5.226 4.740 -0.002 0.000 0.277 107 N C -1.185 174.118 175.510 -0.346 0.000 0.995 107 N CA -0.437 52.479 53.050 -0.224 0.000 0.903 107 N CB 2.392 40.822 38.487 -0.095 0.000 1.218 107 N HN 0.354 nan 8.380 nan 0.000 0.487 108 I N 3.369 123.637 120.570 -0.503 0.000 2.466 108 I HA 0.467 4.636 4.170 -0.002 0.000 0.289 108 I C 0.085 175.857 176.117 -0.576 0.000 1.026 108 I CA -0.507 60.546 61.300 -0.412 0.000 1.078 108 I CB 1.943 39.742 38.000 -0.335 0.000 1.249 108 I HN 0.298 nan 8.210 nan 0.000 0.429 109 I N 7.017 127.275 120.570 -0.520 0.000 2.354 109 I HA 0.504 4.673 4.170 -0.002 0.000 0.292 109 I C 0.122 175.774 176.117 -0.775 0.000 0.989 109 I CA -0.468 60.419 61.300 -0.687 0.000 1.188 109 I CB 1.493 39.056 38.000 -0.727 0.000 1.342 109 I HN 0.555 nan 8.210 nan 0.000 0.457 110 M N 3.073 122.411 119.600 -0.437 0.000 2.631 110 M HA 0.561 5.040 4.480 -0.002 0.000 0.288 110 M C -0.728 175.718 176.300 0.244 0.000 1.260 110 M CA -0.679 54.583 55.300 -0.064 0.000 0.842 110 M CB 2.055 34.692 32.600 0.062 0.000 1.743 110 M HN 0.244 nan 8.290 nan 0.000 0.461 111 T N 2.127 116.965 114.554 0.473 0.000 2.903 111 T HA 0.136 4.485 4.350 -0.002 0.000 0.314 111 T C -1.956 172.938 174.700 0.322 0.000 1.078 111 T CA -0.450 61.924 62.100 0.457 0.000 1.114 111 T CB 0.250 69.375 68.868 0.429 0.000 0.987 111 T HN 0.528 nan 8.240 nan 0.000 0.548 112 P HA -0.059 nan 4.420 nan 0.000 0.218 112 P C 1.304 178.751 177.300 0.245 0.000 1.146 112 P CA 0.786 64.057 63.100 0.285 0.000 0.813 112 P CB -0.029 31.817 31.700 0.245 0.000 0.778 113 G N -0.869 108.044 108.800 0.188 0.000 3.210 113 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.220 113 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.220 113 G C 0.115 175.047 174.900 0.053 0.000 1.200 113 G CA -0.219 44.934 45.100 0.088 0.000 0.834 113 G HN 0.190 nan 8.290 nan 0.000 0.524 114 K N -0.880 119.580 120.400 0.099 0.000 3.192 114 K HA -0.162 4.157 4.320 -0.002 0.000 0.278 114 K C -0.268 176.445 176.600 0.188 0.000 1.164 114 K CA 0.721 57.077 56.287 0.115 0.000 0.816 114 K CB -1.234 31.229 32.500 -0.062 0.000 1.256 114 K HN 0.402 nan 8.250 nan 0.000 0.497 115 K N 1.370 121.898 120.400 0.213 0.000 2.263 115 K HA 0.260 4.579 4.320 -0.002 0.000 0.272 115 K C -2.449 174.320 176.600 0.283 0.000 1.033 115 K CA -2.015 54.403 56.287 0.218 0.000 0.884 115 K CB 1.372 33.983 32.500 0.185 0.000 1.107 115 K HN -0.111 nan 8.250 nan 0.000 0.460 116 P HA 0.064 nan 4.420 nan 0.000 0.275 116 P C -0.505 176.939 177.300 0.239 0.000 1.227 116 P CA -0.235 62.956 63.100 0.152 0.000 0.781 116 P CB 0.301 32.080 31.700 0.131 0.000 0.906 117 F N -0.013 120.014 119.950 0.128 0.000 2.915 117 F HA 0.567 5.093 4.527 -0.002 0.000 0.347 117 F C -0.694 175.230 175.800 0.207 0.000 1.104 117 F CA -0.705 57.382 58.000 0.146 0.000 1.126 117 F CB 0.321 39.423 39.000 0.171 0.000 1.145 117 F HN 0.059 nan 8.300 nan 0.000 0.541 118 F N 1.762 121.534 119.950 -0.297 0.000 2.608 118 F HA 0.802 5.328 4.527 -0.001 0.000 0.309 118 F C -1.336 174.326 175.800 -0.230 0.000 1.103 118 F CA -1.253 56.629 58.000 -0.197 0.000 0.954 118 F CB 1.800 40.665 39.000 -0.225 0.000 1.267 118 F HN 0.122 nan 8.300 nan 0.000 0.444 119 A N 2.812 125.200 122.820 -0.720 0.000 2.475 119 A HA 0.956 5.275 4.320 -0.002 0.000 0.301 119 A C -0.994 176.259 177.584 -0.551 0.000 1.059 119 A CA -0.241 51.530 52.037 -0.443 0.000 0.710 119 A CB 1.654 20.474 19.000 -0.300 0.000 1.288 119 A HN 1.446 nan 8.150 nan 0.000 0.408 120 G N -0.592 108.070 108.800 -0.231 0.000 2.698 120 G HA2 0.661 4.620 3.960 -0.002 0.000 0.293 120 G HA3 0.661 4.620 3.960 -0.002 0.000 0.293 120 G C -0.185 174.680 174.900 -0.057 0.000 1.437 120 G CA 0.357 45.387 45.100 -0.118 0.000 0.852 120 G HN 1.341 nan 8.290 nan 0.000 0.499 121 T N -1.875 112.661 114.554 -0.031 0.000 3.123 121 T HA 0.468 4.817 4.350 -0.002 0.000 0.266 121 T C 0.473 175.233 174.700 0.100 0.000 1.170 121 T CA -0.498 61.608 62.100 0.011 0.000 0.978 121 T CB -0.127 68.715 68.868 -0.044 0.000 2.402 121 T HN 0.691 nan 8.240 nan 0.000 0.525 122 Y N 1.354 121.672 120.300 0.029 0.000 2.805 122 Y HA 0.361 4.909 4.550 -0.003 0.000 0.331 122 Y C -0.428 175.499 175.900 0.046 0.000 1.241 122 Y CA -0.698 57.438 58.100 0.061 0.000 1.546 122 Y CB -0.418 38.024 38.460 -0.030 0.000 1.248 122 Y HN 0.349 nan 8.280 nan 0.000 0.559 123 I N 9.671 129.822 120.570 -0.699 0.000 2.439 123 I HA 0.312 4.481 4.170 -0.002 0.000 0.285 123 I C -2.207 173.459 176.117 -0.751 0.000 1.021 123 I CA -2.245 58.772 61.300 -0.472 0.000 1.091 123 I CB 1.830 39.763 38.000 -0.112 0.000 1.242 123 I HN 0.516 nan 8.210 nan 0.000 0.439 124 P HA 0.093 nan 4.420 nan 0.000 0.274 124 P C 0.122 177.359 177.300 -0.104 0.000 1.256 124 P CA -0.445 62.550 63.100 -0.174 0.000 0.795 124 P CB 1.487 33.253 31.700 0.109 0.000 1.038 125 K N 0.523 120.904 120.400 -0.032 0.000 2.062 125 K HA -0.029 4.290 4.320 -0.002 0.000 0.205 125 K C 0.445 177.039 176.600 -0.010 0.000 1.051 125 K CA 0.999 57.264 56.287 -0.036 0.000 0.941 125 K CB -0.021 32.467 32.500 -0.020 0.000 0.719 125 K HN 0.407 nan 8.250 nan 0.000 0.440 126 N N 0.955 119.666 118.700 0.019 0.000 2.456 126 N HA 0.103 4.842 4.740 -0.002 0.000 0.296 126 N C -1.029 174.504 175.510 0.038 0.000 1.102 126 N CA -0.182 52.884 53.050 0.027 0.000 0.924 126 N CB 1.828 40.337 38.487 0.037 0.000 1.186 126 N HN -0.045 nan 8.380 nan 0.000 0.492 127 T N 2.174 116.749 114.554 0.034 0.000 2.930 127 T HA 0.206 4.555 4.350 -0.002 0.000 0.306 127 T C 0.666 175.402 174.700 0.059 0.000 1.045 127 T CA 0.199 62.322 62.100 0.039 0.000 1.134 127 T CB 0.517 69.402 68.868 0.028 0.000 0.961 127 T HN 0.283 nan 8.240 nan 0.000 0.545 128 R N 0.630 121.173 120.500 0.071 0.000 2.930 128 R HA 0.471 4.810 4.340 -0.002 0.000 0.257 128 R C -0.595 175.780 176.300 0.126 0.000 1.107 128 R CA -1.050 55.116 56.100 0.111 0.000 0.999 128 R CB 0.992 31.368 30.300 0.127 0.000 1.209 128 R HN 0.582 nan 8.270 nan 0.000 0.486 129 F N 2.750 122.719 119.950 0.031 0.000 2.593 129 F HA -0.132 4.393 4.527 -0.002 0.000 0.393 129 F C 0.854 176.670 175.800 0.026 0.000 1.037 129 F CA 0.685 58.701 58.000 0.027 0.000 1.195 129 F CB -0.067 38.947 39.000 0.023 0.000 1.034 129 F HN 0.731 nan 8.300 nan 0.000 0.552 130 N N 3.025 121.401 118.700 -0.541 0.000 2.714 130 N HA -0.295 4.444 4.740 -0.002 0.000 0.250 130 N C -0.719 174.730 175.510 -0.102 0.000 1.117 130 N CA 1.499 54.306 53.050 -0.405 0.000 0.719 130 N CB -1.084 37.116 38.487 -0.477 0.000 1.081 130 N HN 0.867 nan 8.380 nan 0.000 0.557 131 Q N 0.386 120.165 119.800 -0.035 0.000 2.709 131 Q HA 0.311 4.650 4.340 -0.002 0.000 0.232 131 Q C -0.779 175.237 176.000 0.027 0.000 0.856 131 Q CA -0.573 55.240 55.803 0.017 0.000 0.788 131 Q CB 0.462 29.232 28.738 0.053 0.000 1.386 131 Q HN 0.443 nan 8.270 nan 0.000 0.453 132 I N 2.201 122.791 120.570 0.032 0.000 2.813 132 I HA 0.296 4.465 4.170 -0.002 0.000 0.287 132 I C 0.419 176.559 176.117 0.038 0.000 1.196 132 I CA 0.621 61.944 61.300 0.040 0.000 1.421 132 I CB 0.699 38.736 38.000 0.062 0.000 1.365 132 I HN 0.714 nan 8.210 nan 0.000 0.591 133 G N 5.828 114.643 108.800 0.025 0.000 2.491 133 G HA2 0.305 4.264 3.960 -0.002 0.000 0.327 133 G HA3 0.305 4.264 3.960 -0.002 0.000 0.327 133 G C 0.530 175.432 174.900 0.004 0.000 1.189 133 G CA -0.674 44.429 45.100 0.006 0.000 0.956 133 G HN 0.622 nan 8.290 nan 0.000 0.491 134 M N 0.096 119.685 119.600 -0.018 0.000 2.159 134 M HA -0.020 4.459 4.480 -0.002 0.000 0.263 134 M C 2.529 178.821 176.300 -0.012 0.000 1.063 134 M CA 1.130 56.425 55.300 -0.010 0.000 1.110 134 M CB -1.032 31.541 32.600 -0.044 0.000 1.374 134 M HN 0.465 nan 8.290 nan 0.000 0.411 135 L N -0.727 120.485 121.223 -0.018 0.000 2.131 135 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 135 L C 2.344 179.204 176.870 -0.017 0.000 1.092 135 L CA 1.268 56.095 54.840 -0.021 0.000 0.759 135 L CB -0.439 41.610 42.059 -0.017 0.000 0.903 135 L HN 0.384 nan 8.230 nan 0.000 0.435 136 E N -0.492 119.704 120.200 -0.006 0.000 2.216 136 E HA -0.142 4.207 4.350 -0.002 0.000 0.192 136 E C 2.056 178.655 176.600 -0.003 0.000 0.973 136 E CA 0.045 56.443 56.400 -0.003 0.000 0.851 136 E CB 0.237 29.941 29.700 0.006 0.000 0.804 136 E HN 0.173 nan 8.360 nan 0.000 0.477 137 L N 0.826 122.051 121.223 0.002 0.000 1.994 137 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 137 L C 2.158 179.024 176.870 -0.006 0.000 1.071 137 L CA 1.529 56.362 54.840 -0.011 0.000 0.745 137 L CB -0.876 41.187 42.059 0.006 0.000 0.892 137 L HN 0.065 nan 8.230 nan 0.000 0.431 138 V N 0.977 120.901 119.914 0.017 0.000 2.295 138 V HA -0.175 3.944 4.120 -0.002 0.000 0.246 138 V C -0.139 175.910 176.094 -0.075 0.000 1.049 138 V CA 2.111 64.416 62.300 0.008 0.000 1.024 138 V CB -1.958 29.835 31.823 -0.050 0.000 0.648 138 V HN 0.351 nan 8.190 nan 0.000 0.447 139 P HA -0.114 nan 4.420 nan 0.000 0.217 139 P C 1.665 178.953 177.300 -0.021 0.000 1.150 139 P CA 1.196 64.259 63.100 -0.061 0.000 0.832 139 P CB -0.038 31.635 31.700 -0.046 0.000 0.787 140 R N -0.296 120.201 120.500 -0.005 0.000 2.083 140 R HA -0.075 4.264 4.340 -0.002 0.000 0.237 140 R C 2.255 178.583 176.300 0.048 0.000 1.137 140 R CA 1.320 57.431 56.100 0.018 0.000 0.951 140 R CB -1.246 29.061 30.300 0.011 0.000 0.851 140 R HN 0.084 nan 8.270 nan 0.000 0.434 141 I N 0.766 121.366 120.570 0.050 0.000 2.226 141 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 141 I C 2.193 178.420 176.117 0.184 0.000 1.100 141 I CA 1.373 62.756 61.300 0.138 0.000 1.374 141 I CB -0.876 37.234 38.000 0.184 0.000 1.057 141 I HN 0.278 nan 8.210 nan 0.000 0.413 142 K N 0.981 121.420 120.400 0.066 0.000 2.057 142 K HA -0.242 4.077 4.320 -0.002 0.000 0.207 142 K C 2.099 178.784 176.600 0.140 0.000 1.049 142 K CA 1.701 58.020 56.287 0.052 0.000 0.931 142 K CB -0.030 32.417 32.500 -0.088 0.000 0.714 142 K HN 0.272 nan 8.250 nan 0.000 0.440 143 E N 0.487 120.740 120.200 0.089 0.000 2.072 143 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 143 E C 1.996 178.662 176.600 0.110 0.000 0.985 143 E CA 1.075 57.523 56.400 0.081 0.000 0.801 143 E CB -0.035 29.692 29.700 0.045 0.000 0.750 143 E HN 0.338 nan 8.360 nan 0.000 0.452 144 I N 0.682 121.332 120.570 0.134 0.000 2.179 144 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 144 I C 2.425 178.647 176.117 0.173 0.000 1.088 144 I CA 1.109 62.489 61.300 0.132 0.000 1.357 144 I CB -0.506 37.581 38.000 0.145 0.000 1.051 144 I HN 0.451 nan 8.210 nan 0.000 0.409 145 W N 2.256 123.592 121.300 0.060 0.000 2.342 145 W HA -0.223 4.436 4.660 -0.001 0.000 0.297 145 W C 2.063 178.649 176.519 0.112 0.000 1.213 145 W CA 1.793 59.197 57.345 0.098 0.000 1.251 145 W CB -0.020 29.526 29.460 0.144 0.000 1.136 145 W HN 0.236 nan 8.180 nan 0.000 0.526 146 E N -0.489 119.816 120.200 0.175 0.000 2.122 146 E HA -0.170 4.179 4.350 -0.002 0.000 0.190 146 E C 2.063 178.645 176.600 -0.030 0.000 0.977 146 E CA 0.951 57.363 56.400 0.020 0.000 0.820 146 E CB -0.134 29.610 29.700 0.074 0.000 0.770 146 E HN 0.388 nan 8.360 nan 0.000 0.462 147 Q N -0.290 119.516 119.800 0.010 0.000 2.350 147 Q HA 0.114 4.453 4.340 -0.002 0.000 0.225 147 Q C 0.324 176.318 176.000 -0.009 0.000 0.878 147 Q CA 0.231 56.031 55.803 -0.005 0.000 0.935 147 Q CB 0.918 29.660 28.738 0.007 0.000 1.099 147 Q HN 0.074 nan 8.270 nan 0.000 0.527 148 Q N -0.648 119.148 119.800 -0.006 0.000 2.470 148 Q HA 0.105 4.444 4.340 -0.002 0.000 0.389 148 Q C -0.117 175.836 176.000 -0.078 0.000 0.888 148 Q CA -0.083 55.703 55.803 -0.028 0.000 1.106 148 Q CB 0.615 29.345 28.738 -0.013 0.000 1.368 148 Q HN 0.276 nan 8.270 nan 0.000 0.403 149 H N 1.161 120.098 119.070 -0.222 0.000 2.353 149 H HA -0.144 4.411 4.556 -0.002 0.000 0.300 149 H C 1.860 177.011 175.328 -0.295 0.000 1.090 149 H CA 1.964 57.786 56.048 -0.376 0.000 1.327 149 H CB 0.683 30.162 29.762 -0.472 0.000 1.383 149 H HN 0.237 nan 8.280 nan 0.000 0.508 150 E N 0.207 120.288 120.200 -0.197 0.000 2.106 150 E HA -0.137 4.212 4.350 -0.002 0.000 0.192 150 E C 2.128 178.615 176.600 -0.188 0.000 0.984 150 E CA 1.131 57.414 56.400 -0.194 0.000 0.806 150 E CB -0.071 29.575 29.700 -0.091 0.000 0.750 150 E HN 0.454 nan 8.360 nan 0.000 0.458 151 E N -0.650 119.461 120.200 -0.148 0.000 2.110 151 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 151 E C 1.932 178.438 176.600 -0.157 0.000 0.988 151 E CA 0.993 57.326 56.400 -0.111 0.000 0.804 151 E CB -0.155 29.507 29.700 -0.062 0.000 0.745 151 E HN 0.141 nan 8.360 nan 0.000 0.458 152 V N 0.601 120.355 119.914 -0.267 0.000 2.295 152 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 152 V C 2.410 178.294 176.094 -0.351 0.000 1.049 152 V CA 1.707 63.767 62.300 -0.399 0.000 1.024 152 V CB -0.539 30.936 31.823 -0.580 0.000 0.648 152 V HN 0.302 nan 8.190 nan 0.000 0.447 153 L N 0.022 121.003 121.223 -0.405 0.000 2.083 153 L HA -0.227 4.112 4.340 -0.002 0.000 0.209 153 L C 2.352 179.150 176.870 -0.121 0.000 1.083 153 L CA 2.253 56.935 54.840 -0.262 0.000 0.752 153 L CB -0.715 41.160 42.059 -0.307 0.000 0.899 153 L HN 0.458 nan 8.230 nan 0.000 0.433 154 D N -0.621 119.710 120.400 -0.115 0.000 2.097 154 D HA -0.219 4.420 4.640 -0.002 0.000 0.195 154 D C 2.359 178.648 176.300 -0.019 0.000 0.989 154 D CA 1.387 55.354 54.000 -0.055 0.000 0.827 154 D CB 0.158 40.926 40.800 -0.052 0.000 0.966 154 D HN 0.107 nan 8.370 nan 0.000 0.456 155 S N -0.839 114.851 115.700 -0.016 0.000 2.368 155 S HA -0.156 4.313 4.470 -0.002 0.000 0.225 155 S C 2.090 176.744 174.600 0.090 0.000 1.030 155 S CA 1.478 59.703 58.200 0.043 0.000 0.999 155 S CB -0.540 62.700 63.200 0.068 0.000 0.844 155 S HN 0.378 nan 8.310 nan 0.000 0.459 156 A N 0.779 123.658 122.820 0.098 0.000 1.930 156 A HA -0.031 4.288 4.320 -0.002 0.000 0.217 156 A C 2.026 179.673 177.584 0.105 0.000 1.175 156 A CA 1.911 54.047 52.037 0.166 0.000 0.627 156 A CB -0.899 18.222 19.000 0.201 0.000 0.815 156 A HN 0.624 nan 8.150 nan 0.000 0.443 157 E N 0.281 120.515 120.200 0.056 0.000 2.150 157 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 157 E C 1.350 177.971 176.600 0.036 0.000 0.985 157 E CA 1.417 57.840 56.400 0.039 0.000 0.814 157 E CB -0.050 29.659 29.700 0.015 0.000 0.752 157 E HN 0.628 nan 8.360 nan 0.000 0.466 158 K N -0.277 120.144 120.400 0.035 0.000 2.414 158 K HA 0.230 4.549 4.320 -0.002 0.000 0.204 158 K C 0.172 176.792 176.600 0.034 0.000 1.026 158 K CA 0.030 56.334 56.287 0.028 0.000 1.108 158 K CB 0.427 32.938 32.500 0.018 0.000 0.855 158 K HN 0.095 nan 8.250 nan 0.000 0.517 159 I N 3.117 123.719 120.570 0.053 0.000 6.697 159 I HA -0.299 3.870 4.170 -0.002 0.000 0.126 159 I C 0.153 176.297 176.117 0.045 0.000 1.764 159 I CA 0.509 61.843 61.300 0.057 0.000 2.245 159 I CB -0.725 37.299 38.000 0.040 0.000 3.404 159 I HN 0.378 nan 8.210 nan 0.000 0.228 160 T N -1.612 112.974 114.554 0.054 0.000 2.847 160 T HA 0.445 4.794 4.350 -0.002 0.000 0.279 160 T C 0.857 175.591 174.700 0.056 0.000 0.984 160 T CA 0.006 62.132 62.100 0.043 0.000 0.988 160 T CB 1.750 70.641 68.868 0.038 0.000 1.040 160 T HN 0.243 nan 8.240 nan 0.000 0.528 161 S N 0.179 115.903 115.700 0.040 0.000 2.572 161 S HA 0.100 4.569 4.470 -0.002 0.000 0.228 161 S C 2.073 176.712 174.600 0.064 0.000 0.963 161 S CA 0.161 58.385 58.200 0.040 0.000 0.939 161 S CB -0.575 62.630 63.200 0.008 0.000 0.804 161 S HN 0.965 nan 8.310 nan 0.000 0.480 162 T N 0.888 115.486 114.554 0.073 0.000 2.746 162 T HA -0.035 4.314 4.350 -0.002 0.000 0.267 162 T C 1.695 176.462 174.700 0.111 0.000 1.039 162 T CA 0.800 62.943 62.100 0.072 0.000 1.142 162 T CB -0.318 68.580 68.868 0.050 0.000 0.866 162 T HN 0.279 nan 8.240 nan 0.000 0.444 163 I N 1.560 122.232 120.570 0.170 0.000 2.286 163 I HA -0.046 4.123 4.170 -0.002 0.000 0.245 163 I C 2.776 179.081 176.117 0.313 0.000 1.104 163 I CA 1.164 62.617 61.300 0.255 0.000 1.397 163 I CB -1.661 36.578 38.000 0.399 0.000 1.072 163 I HN 0.281 nan 8.210 nan 0.000 0.417 164 Q N 1.317 121.282 119.800 0.274 0.000 2.096 164 Q HA -0.233 4.106 4.340 -0.002 0.000 0.208 164 Q C 2.139 178.228 176.000 0.148 0.000 0.993 164 Q CA 1.869 57.777 55.803 0.175 0.000 0.862 164 Q CB -0.046 28.667 28.738 -0.041 0.000 0.915 164 Q HN 0.370 nan 8.270 nan 0.000 0.416 165 E N -0.550 119.710 120.200 0.101 0.000 2.072 165 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 165 E C 2.036 178.686 176.600 0.084 0.000 0.985 165 E CA 1.176 57.618 56.400 0.070 0.000 0.801 165 E CB -0.272 29.455 29.700 0.045 0.000 0.750 165 E HN 0.531 nan 8.360 nan 0.000 0.452 166 M N 0.009 119.671 119.600 0.104 0.000 2.082 166 M HA -0.214 4.265 4.480 -0.002 0.000 0.258 166 M C 2.248 178.610 176.300 0.103 0.000 1.069 166 M CA 1.391 56.747 55.300 0.094 0.000 1.102 166 M CB -0.440 32.222 32.600 0.102 0.000 1.336 166 M HN 0.059 nan 8.290 nan 0.000 0.404 167 I N 0.168 120.834 120.570 0.159 0.000 2.252 167 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 167 I C 2.415 178.607 176.117 0.125 0.000 1.102 167 I CA 1.486 62.883 61.300 0.163 0.000 1.385 167 I CB -0.612 37.561 38.000 0.288 0.000 1.064 167 I HN 0.212 nan 8.210 nan 0.000 0.414 168 K N 0.696 121.168 120.400 0.120 0.000 2.044 168 K HA -0.268 4.051 4.320 -0.002 0.000 0.210 168 K C 2.033 178.646 176.600 0.021 0.000 1.049 168 K CA 1.987 58.308 56.287 0.056 0.000 0.927 168 K CB -0.106 32.414 32.500 0.033 0.000 0.713 168 K HN 0.331 nan 8.250 nan 0.000 0.443 169 E N -0.089 120.128 120.200 0.028 0.000 2.153 169 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 169 E C 1.970 178.576 176.600 0.010 0.000 0.988 169 E CA 1.035 57.443 56.400 0.012 0.000 0.811 169 E CB 0.035 29.747 29.700 0.019 0.000 0.746 169 E HN 0.221 nan 8.360 nan 0.000 0.466 170 S N -0.102 115.613 115.700 0.025 0.000 2.409 170 S HA -0.200 4.269 4.470 -0.002 0.000 0.237 170 S C 0.508 175.111 174.600 0.006 0.000 1.060 170 S CA 1.075 59.287 58.200 0.021 0.000 1.052 170 S CB -0.060 63.160 63.200 0.033 0.000 0.871 170 S HN 0.216 nan 8.310 nan 0.000 0.465 171 S N 0.000 115.695 115.700 -0.008 0.000 2.498 171 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 171 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 171 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517