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 1lnu_1_E DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGTYG ISVYQSPGDI GQYTFEFDGD ELFYVDLDKK ETVWMLPEFG DATA SEQUENCE QLASFDPQGG LQNIAVVKHN LGVLTKRSNS TPATNEAPQA TVFPKSPVLL DATA SEQUENCE GQPNTLIcFV DNIFPPVINI TWLRNSKSVA DGVYETSFFV NRDYSFHKLS DATA SEQUENCE YLTFIPSDDD IYDcKVEHWG LEEPVLKHWE PE 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.108 176.117 -0.015 0.000 1.063 1 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 1 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 2 E N 1.914 122.105 120.200 -0.016 0.000 2.806 2 E HA 0.152 4.502 4.350 0.000 0.000 0.304 2 E C -0.058 176.536 176.600 -0.009 0.000 0.741 2 E CA 1.314 57.705 56.400 -0.015 0.000 1.133 2 E CB -0.599 29.095 29.700 -0.010 0.000 0.669 2 E HN 0.868 nan 8.360 nan 0.000 0.466 3 A N 3.975 126.785 122.820 -0.017 0.000 2.572 3 A HA 0.256 4.576 4.320 0.000 0.000 0.303 3 A C 0.231 177.794 177.584 -0.034 0.000 1.059 3 A CA -0.796 51.235 52.037 -0.010 0.000 0.788 3 A CB 0.991 19.999 19.000 0.013 0.000 1.282 3 A HN 0.222 nan 8.150 nan 0.000 0.397 4 D N 1.295 121.662 120.400 -0.055 0.000 2.062 4 D HA -0.064 4.576 4.640 0.000 0.000 0.249 4 D C 0.354 176.568 176.300 -0.143 0.000 1.114 4 D CA 1.447 55.355 54.000 -0.154 0.000 0.990 4 D CB -0.375 40.282 40.800 -0.240 0.000 1.442 4 D HN 0.695 nan 8.370 nan 0.000 0.533 5 H N -0.614 118.475 119.070 0.032 0.000 2.629 5 H HA 0.373 4.929 4.556 0.000 0.000 0.357 5 H C -0.299 175.054 175.328 0.042 0.000 1.121 5 H CA -0.273 55.785 56.048 0.017 0.000 1.406 5 H CB 1.370 31.265 29.762 0.221 0.000 1.456 5 H HN -0.091 nan 8.280 nan 0.000 0.579 6 V N 2.152 122.112 119.914 0.076 0.000 2.525 6 V HA 0.560 4.680 4.120 0.000 0.000 0.299 6 V C -0.164 176.014 176.094 0.142 0.000 1.034 6 V CA -0.511 61.831 62.300 0.071 0.000 0.863 6 V CB 1.613 33.420 31.823 -0.026 0.000 0.999 6 V HN 0.897 nan 8.190 nan 0.000 0.423 7 G N 4.080 112.968 108.800 0.146 0.000 2.415 7 G HA2 0.551 4.511 3.960 0.000 0.000 0.317 7 G HA3 0.551 4.511 3.960 0.000 0.000 0.317 7 G C -0.240 174.138 174.900 -0.870 0.000 1.152 7 G CA -0.352 44.638 45.100 -0.183 0.000 0.956 7 G HN 0.819 nan 8.290 nan 0.000 0.458 8 T N 2.042 116.145 114.554 -0.752 0.000 2.743 8 T HA 0.540 4.890 4.350 0.000 0.000 0.292 8 T C -0.905 173.339 174.700 -0.760 0.000 0.972 8 T CA -0.240 61.505 62.100 -0.592 0.000 0.967 8 T CB 0.607 69.335 68.868 -0.233 0.000 0.926 8 T HN 0.405 nan 8.240 nan 0.000 0.459 9 Y N -0.215 119.854 120.300 -0.384 0.000 2.602 9 Y HA 0.612 5.162 4.550 0.000 0.000 0.342 9 Y C 1.250 176.611 175.900 -0.897 0.000 1.029 9 Y CA -1.438 56.074 58.100 -0.979 0.000 1.080 9 Y CB 1.046 38.972 38.460 -0.889 0.000 1.284 9 Y HN 0.783 nan 8.280 nan 0.000 0.485 10 G N 0.875 108.979 108.800 -1.161 0.000 2.269 10 G HA2 -0.311 3.649 3.960 0.000 0.000 0.277 10 G HA3 -0.311 3.649 3.960 0.000 0.000 0.277 10 G C -0.060 174.478 174.900 -0.603 0.000 1.008 10 G CA 0.211 44.964 45.100 -0.578 0.000 0.774 10 G HN 0.565 nan 8.290 nan 0.000 0.511 11 I N 1.420 121.610 120.570 -0.633 0.000 2.769 11 I HA 0.121 4.291 4.170 0.000 0.000 0.285 11 I C 0.407 176.279 176.117 -0.408 0.000 1.173 11 I CA 0.652 61.725 61.300 -0.379 0.000 1.389 11 I CB 0.269 38.100 38.000 -0.281 0.000 1.404 11 I HN 0.087 nan 8.210 nan 0.000 0.544 12 S N 5.995 121.596 115.700 -0.166 0.000 2.596 12 S HA 0.567 5.037 4.470 0.000 0.000 0.318 12 S C -0.257 174.381 174.600 0.064 0.000 1.097 12 S CA -0.660 57.539 58.200 -0.003 0.000 1.080 12 S CB 1.796 65.078 63.200 0.137 0.000 0.991 12 S HN 0.309 nan 8.310 nan 0.000 0.471 13 V N 3.971 123.931 119.914 0.076 0.000 2.680 13 V HA 0.629 4.749 4.120 0.000 0.000 0.309 13 V C -1.264 174.919 176.094 0.149 0.000 1.052 13 V CA -0.681 61.662 62.300 0.071 0.000 0.908 13 V CB 1.739 33.518 31.823 -0.073 0.000 1.001 13 V HN 0.857 nan 8.190 nan 0.000 0.431 14 Y N 2.435 122.720 120.300 -0.024 0.000 2.513 14 Y HA 0.552 5.102 4.550 0.000 0.000 0.340 14 Y C -0.638 175.238 175.900 -0.039 0.000 1.055 14 Y CA -0.653 57.436 58.100 -0.019 0.000 1.020 14 Y CB 2.249 40.720 38.460 0.019 0.000 1.301 14 Y HN 0.622 nan 8.280 nan 0.000 0.453 15 Q N 2.957 122.337 119.800 -0.700 0.000 2.325 15 Q HA 0.311 4.651 4.340 0.000 0.000 0.270 15 Q C 0.338 176.043 176.000 -0.492 0.000 1.020 15 Q CA -0.450 55.090 55.803 -0.440 0.000 0.785 15 Q CB 2.283 30.830 28.738 -0.318 0.000 1.259 15 Q HN 0.871 nan 8.270 nan 0.000 0.452 16 S N 3.529 119.111 115.700 -0.196 0.000 2.392 16 S HA -0.061 4.409 4.470 0.000 0.000 0.225 16 S C -1.270 173.271 174.600 -0.098 0.000 1.041 16 S CA 1.064 59.221 58.200 -0.072 0.000 1.100 16 S CB -0.493 62.699 63.200 -0.013 0.000 1.029 16 S HN 0.607 nan 8.310 nan 0.000 0.424 17 P HA 0.266 nan 4.420 nan 0.000 0.268 17 P C 0.292 177.542 177.300 -0.084 0.000 1.282 17 P CA 0.970 64.020 63.100 -0.082 0.000 0.880 17 P CB 0.030 31.670 31.700 -0.101 0.000 0.971 18 G N 3.555 112.312 108.800 -0.072 0.000 2.205 18 G HA2 -0.202 3.758 3.960 0.000 0.000 0.180 18 G HA3 -0.202 3.758 3.960 0.000 0.000 0.180 18 G C 0.227 175.071 174.900 -0.093 0.000 1.004 18 G CA -0.042 45.020 45.100 -0.064 0.000 0.670 18 G HN 0.628 nan 8.290 nan 0.000 0.496 19 D N -0.087 120.233 120.400 -0.133 0.000 2.692 19 D HA -0.205 4.435 4.640 0.000 0.000 0.233 19 D C 0.380 176.581 176.300 -0.165 0.000 1.172 19 D CA 1.365 55.327 54.000 -0.063 0.000 0.636 19 D CB -1.408 39.478 40.800 0.143 0.000 1.028 19 D HN 0.815 nan 8.370 nan 0.000 0.419 20 I N 0.186 120.472 120.570 -0.473 0.000 2.304 20 I HA 0.533 4.703 4.170 0.000 0.000 0.291 20 I C 1.393 177.356 176.117 -0.256 0.000 1.018 20 I CA -0.154 60.979 61.300 -0.277 0.000 1.260 20 I CB 1.796 39.653 38.000 -0.239 0.000 1.390 20 I HN 0.165 nan 8.210 nan 0.000 0.475 21 G N 4.821 113.651 108.800 0.050 0.000 2.519 21 G HA2 0.648 4.608 3.960 0.000 0.000 0.307 21 G HA3 0.648 4.608 3.960 0.000 0.000 0.307 21 G C -1.609 173.370 174.900 0.133 0.000 1.266 21 G CA -0.451 44.771 45.100 0.204 0.000 0.970 21 G HN 0.550 nan 8.290 nan 0.000 0.481 22 Q N 0.102 119.981 119.800 0.132 0.000 2.268 22 Q HA 0.468 4.808 4.340 0.000 0.000 0.266 22 Q C -2.337 173.757 176.000 0.157 0.000 1.006 22 Q CA -0.862 55.007 55.803 0.110 0.000 0.824 22 Q CB 2.509 31.250 28.738 0.004 0.000 1.306 22 Q HN 0.601 nan 8.270 nan 0.000 0.424 23 Y N 3.026 123.388 120.300 0.103 0.000 2.326 23 Y HA 0.586 5.137 4.550 0.000 0.000 0.331 23 Y C -1.048 174.892 175.900 0.067 0.000 0.962 23 Y CA -0.070 58.095 58.100 0.109 0.000 1.167 23 Y CB 1.666 40.230 38.460 0.173 0.000 1.148 23 Y HN 0.657 nan 8.280 nan 0.000 0.463 24 T N 2.389 116.723 114.554 -0.366 0.000 2.896 24 T HA 0.640 4.990 4.350 0.000 0.000 0.297 24 T C -1.590 172.864 174.700 -0.410 0.000 1.108 24 T CA -0.657 61.248 62.100 -0.326 0.000 1.004 24 T CB 1.351 70.063 68.868 -0.260 0.000 1.159 24 T HN 0.289 nan 8.240 nan 0.000 0.499 25 F N 0.852 120.337 119.950 -0.774 0.000 2.467 25 F HA 0.620 5.147 4.527 0.000 0.000 0.336 25 F C 0.489 176.135 175.800 -0.257 0.000 1.123 25 F CA -0.752 56.953 58.000 -0.492 0.000 0.964 25 F CB 2.120 40.688 39.000 -0.720 0.000 1.136 25 F HN 0.696 nan 8.300 nan 0.000 0.447 26 E N 2.617 122.846 120.200 0.049 0.000 2.277 26 E HA 0.518 4.868 4.350 0.000 0.000 0.266 26 E C -1.808 174.964 176.600 0.288 0.000 0.901 26 E CA -0.963 55.520 56.400 0.138 0.000 0.782 26 E CB 2.972 32.710 29.700 0.064 0.000 1.228 26 E HN 0.371 nan 8.360 nan 0.000 0.424 27 F N 2.167 122.213 119.950 0.160 0.000 2.653 27 F HA 0.193 4.720 4.527 0.000 0.000 0.327 27 F C -0.986 174.915 175.800 0.169 0.000 1.195 27 F CA -0.964 57.133 58.000 0.161 0.000 0.993 27 F CB 0.993 40.155 39.000 0.271 0.000 1.259 27 F HN 0.420 nan 8.300 nan 0.000 0.478 28 D N 4.559 124.716 120.400 -0.405 0.000 2.686 28 D HA -0.173 4.467 4.640 0.000 0.000 0.235 28 D C 1.273 177.540 176.300 -0.055 0.000 1.160 28 D CA 1.864 55.679 54.000 -0.309 0.000 0.645 28 D CB -0.971 39.560 40.800 -0.449 0.000 1.039 28 D HN 1.322 nan 8.370 nan 0.000 0.423 29 G N -0.251 108.580 108.800 0.051 0.000 2.184 29 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 29 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 29 G C -0.142 174.909 174.900 0.253 0.000 0.975 29 G CA 0.533 45.724 45.100 0.152 0.000 0.642 29 G HN 0.512 nan 8.290 nan 0.000 0.536 30 D N 0.219 120.790 120.400 0.286 0.000 2.362 30 D HA 0.348 4.989 4.640 0.000 0.000 0.247 30 D C -0.075 176.485 176.300 0.433 0.000 1.050 30 D CA -0.463 53.763 54.000 0.377 0.000 0.839 30 D CB 1.481 42.441 40.800 0.267 0.000 1.283 30 D HN 0.384 nan 8.370 nan 0.000 0.477 31 E N 2.833 123.324 120.200 0.485 0.000 2.220 31 E HA 0.049 4.399 4.350 0.000 0.000 0.272 31 E C 0.705 177.459 176.600 0.257 0.000 1.099 31 E CA -0.257 56.295 56.400 0.254 0.000 0.907 31 E CB 0.611 30.395 29.700 0.140 0.000 1.022 31 E HN 0.436 nan 8.360 nan 0.000 0.428 32 L N 5.325 126.690 121.223 0.236 0.000 2.109 32 L HA 0.032 4.372 4.340 0.000 0.000 0.207 32 L C 0.417 177.474 176.870 0.312 0.000 1.086 32 L CA 0.885 55.966 54.840 0.401 0.000 0.760 32 L CB -0.271 42.054 42.059 0.444 0.000 0.910 32 L HN 0.624 nan 8.230 nan 0.000 0.437 33 F N -3.144 116.780 119.950 -0.043 0.000 3.032 33 F HA 0.406 4.933 4.527 0.000 0.000 0.331 33 F C -1.483 174.292 175.800 -0.042 0.000 1.125 33 F CA -2.177 55.711 58.000 -0.187 0.000 0.873 33 F CB 0.480 38.948 39.000 -0.888 0.000 1.374 33 F HN -0.082 nan 8.300 nan 0.000 0.452 34 Y N -0.279 120.010 120.300 -0.018 0.000 2.553 34 Y HA 0.839 5.389 4.550 0.000 0.000 0.347 34 Y C -2.005 174.038 175.900 0.238 0.000 1.019 34 Y CA -1.953 56.148 58.100 0.002 0.000 1.032 34 Y CB 1.519 39.964 38.460 -0.024 0.000 1.284 34 Y HN 0.600 nan 8.280 nan 0.000 0.466 35 V N 3.417 123.525 119.914 0.323 0.000 2.370 35 V HA 0.143 4.263 4.120 0.000 0.000 0.279 35 V C -0.161 176.064 176.094 0.219 0.000 1.029 35 V CA -0.659 61.767 62.300 0.209 0.000 0.870 35 V CB 1.046 33.036 31.823 0.277 0.000 0.984 35 V HN 0.878 nan 8.190 nan 0.000 0.451 36 D N 3.839 124.295 120.400 0.094 0.000 2.417 36 D HA 0.087 4.727 4.640 0.000 0.000 0.250 36 D C 0.904 177.288 176.300 0.140 0.000 1.166 36 D CA 0.128 54.233 54.000 0.174 0.000 0.881 36 D CB 1.392 42.257 40.800 0.108 0.000 1.164 36 D HN 0.447 nan 8.370 nan 0.000 0.467 37 L N 2.931 124.247 121.223 0.155 0.000 2.270 37 L HA -0.047 4.293 4.340 0.000 0.000 0.210 37 L C 1.856 178.779 176.870 0.088 0.000 1.104 37 L CA 0.299 55.212 54.840 0.120 0.000 0.804 37 L CB -0.199 41.944 42.059 0.139 0.000 0.937 37 L HN 0.424 nan 8.230 nan 0.000 0.450 38 D N 0.816 121.270 120.400 0.090 0.000 2.107 38 D HA -0.199 4.441 4.640 0.000 0.000 0.204 38 D C 2.061 178.394 176.300 0.055 0.000 0.978 38 D CA 1.286 55.327 54.000 0.069 0.000 0.852 38 D CB 0.194 41.036 40.800 0.069 0.000 1.008 38 D HN -0.167 nan 8.370 nan 0.000 0.458 39 K N 0.407 120.843 120.400 0.059 0.000 2.281 39 K HA -0.066 4.254 4.320 0.000 0.000 0.203 39 K C -0.158 176.460 176.600 0.031 0.000 1.046 39 K CA 0.681 56.995 56.287 0.044 0.000 0.938 39 K CB -0.079 32.449 32.500 0.047 0.000 0.737 39 K HN 0.176 nan 8.250 nan 0.000 0.458 40 K N 1.004 121.426 120.400 0.037 0.000 3.585 40 K HA -0.208 4.112 4.320 0.000 0.000 0.275 40 K C -1.188 175.417 176.600 0.008 0.000 1.026 40 K CA 1.068 57.369 56.287 0.023 0.000 0.800 40 K CB -1.774 30.732 32.500 0.010 0.000 1.401 40 K HN 0.632 nan 8.250 nan 0.000 0.453 41 E N -1.272 118.934 120.200 0.010 0.000 2.352 41 E HA 0.334 4.684 4.350 0.000 0.000 0.280 41 E C -1.009 175.570 176.600 -0.035 0.000 0.930 41 E CA -1.139 55.255 56.400 -0.011 0.000 0.765 41 E CB 1.459 31.155 29.700 -0.008 0.000 1.219 41 E HN 0.014 nan 8.360 nan 0.000 0.434 42 T N 1.621 116.146 114.554 -0.048 0.000 2.870 42 T HA 0.263 4.613 4.350 0.000 0.000 0.300 42 T C -0.237 174.375 174.700 -0.147 0.000 0.989 42 T CA -0.287 61.734 62.100 -0.131 0.000 1.139 42 T CB 0.665 69.360 68.868 -0.288 0.000 0.920 42 T HN 0.311 nan 8.240 nan 0.000 0.537 43 V N 4.355 124.108 119.914 -0.269 0.000 2.350 43 V HA 0.340 4.460 4.120 0.000 0.000 0.285 43 V C -0.669 175.378 176.094 -0.079 0.000 1.014 43 V CA -1.094 61.056 62.300 -0.249 0.000 0.831 43 V CB 0.825 32.224 31.823 -0.707 0.000 1.000 43 V HN 0.846 nan 8.190 nan 0.000 0.433 44 W N 3.923 125.251 121.300 0.046 0.000 2.375 44 W HA 0.473 5.133 4.660 0.000 0.000 0.336 44 W C 1.275 177.879 176.519 0.141 0.000 1.160 44 W CA -0.474 56.974 57.345 0.171 0.000 1.266 44 W CB 1.243 30.787 29.460 0.139 0.000 1.195 44 W HN 0.460 nan 8.180 nan 0.000 0.599 45 M N 1.066 120.915 119.600 0.414 0.000 2.394 45 M HA 0.115 4.595 4.480 0.000 0.000 0.266 45 M C -0.040 176.330 176.300 0.116 0.000 1.098 45 M CA 0.920 56.369 55.300 0.249 0.000 1.149 45 M CB 0.153 32.898 32.600 0.242 0.000 1.369 45 M HN 0.127 nan 8.290 nan 0.000 0.450 46 L N 1.812 123.092 121.223 0.096 0.000 2.272 46 L HA 0.288 4.628 4.340 0.000 0.000 0.284 46 L C -1.633 175.274 176.870 0.062 0.000 1.045 46 L CA -1.924 52.865 54.840 -0.086 0.000 0.842 46 L CB 0.690 42.376 42.059 -0.622 0.000 1.224 46 L HN -0.002 nan 8.230 nan 0.000 0.430 47 P HA -0.219 nan 4.420 nan 0.000 0.217 47 P C 0.916 178.204 177.300 -0.020 0.000 1.148 47 P CA 1.261 64.372 63.100 0.019 0.000 0.828 47 P CB 0.282 31.985 31.700 0.005 0.000 0.783 48 E N -0.429 119.791 120.200 0.034 0.000 2.085 48 E HA -0.196 4.154 4.350 0.000 0.000 0.194 48 E C 1.986 178.618 176.600 0.054 0.000 0.994 48 E CA 1.055 57.490 56.400 0.057 0.000 0.801 48 E CB -1.352 28.428 29.700 0.133 0.000 0.743 48 E HN 0.157 nan 8.360 nan 0.000 0.453 49 F N 2.147 121.963 119.950 -0.224 0.000 2.095 49 F HA -0.023 4.504 4.527 0.000 0.000 0.298 49 F C 2.765 177.996 175.800 -0.949 0.000 1.104 49 F CA 1.313 59.066 58.000 -0.411 0.000 1.232 49 F CB -1.271 37.623 39.000 -0.175 0.000 0.987 49 F HN 0.184 nan 8.300 nan 0.000 0.475 50 G N -1.006 107.269 108.800 -0.876 0.000 2.450 50 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 50 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 50 G C 1.527 176.043 174.900 -0.641 0.000 1.130 50 G CA 0.493 44.808 45.100 -1.308 0.000 0.760 50 G HN 0.260 nan 8.290 nan 0.000 0.557 51 Q N -0.452 119.121 119.800 -0.377 0.000 2.435 51 Q HA 0.198 4.538 4.340 0.000 0.000 0.207 51 Q C 2.308 178.166 176.000 -0.237 0.000 0.956 51 Q CA 0.478 56.139 55.803 -0.237 0.000 0.917 51 Q CB 0.226 28.876 28.738 -0.146 0.000 0.997 51 Q HN 0.534 nan 8.270 nan 0.000 0.497 52 L N -1.485 119.544 121.223 -0.323 0.000 2.672 52 L HA 0.369 4.709 4.340 0.000 0.000 0.236 52 L C 0.626 177.327 176.870 -0.282 0.000 1.092 52 L CA -0.052 54.625 54.840 -0.272 0.000 0.887 52 L CB 0.526 42.418 42.059 -0.278 0.000 1.168 52 L HN -0.125 nan 8.230 nan 0.000 0.502 53 A N -0.182 122.395 122.820 -0.406 0.000 2.515 53 A HA 0.797 5.117 4.320 0.000 0.000 0.296 53 A C -0.579 176.938 177.584 -0.111 0.000 1.094 53 A CA -0.289 51.602 52.037 -0.244 0.000 0.718 53 A CB 1.700 20.591 19.000 -0.182 0.000 1.307 53 A HN 0.049 nan 8.150 nan 0.000 0.408 54 S N -0.415 115.370 115.700 0.141 0.000 2.618 54 S HA 0.872 5.342 4.470 0.000 0.000 0.277 54 S C -1.207 173.500 174.600 0.178 0.000 1.138 54 S CA -0.584 57.745 58.200 0.215 0.000 0.844 54 S CB 1.605 64.830 63.200 0.042 0.000 1.127 54 S HN 1.599 nan 8.310 nan 0.000 0.474 55 F N 1.342 121.187 119.950 -0.175 0.000 2.588 55 F HA 0.435 4.962 4.527 0.000 0.000 0.318 55 F C -1.262 174.383 175.800 -0.258 0.000 1.155 55 F CA -0.655 57.129 58.000 -0.360 0.000 0.967 55 F CB 1.706 40.178 39.000 -0.881 0.000 1.236 55 F HN 0.769 nan 8.300 nan 0.000 0.455 56 D N 7.721 127.582 120.400 -0.898 0.000 2.346 56 D HA 0.248 4.888 4.640 0.000 0.000 0.260 56 D C -1.899 174.021 176.300 -0.632 0.000 1.252 56 D CA -2.036 51.595 54.000 -0.615 0.000 0.895 56 D CB 1.685 42.192 40.800 -0.489 0.000 1.097 56 D HN 0.258 nan 8.370 nan 0.000 0.489 57 P HA -0.197 nan 4.420 nan 0.000 0.218 57 P C 1.091 178.316 177.300 -0.125 0.000 1.146 57 P CA 1.282 64.323 63.100 -0.098 0.000 0.813 57 P CB 0.191 31.859 31.700 -0.054 0.000 0.778 58 Q N -0.885 118.814 119.800 -0.170 0.000 2.224 58 Q HA -0.053 4.287 4.340 0.000 0.000 0.203 58 Q C 2.137 178.042 176.000 -0.157 0.000 0.970 58 Q CA 2.096 57.818 55.803 -0.136 0.000 0.865 58 Q CB -2.029 26.637 28.738 -0.120 0.000 0.922 58 Q HN 0.152 nan 8.270 nan 0.000 0.445 59 G N 0.681 109.339 108.800 -0.238 0.000 2.440 59 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 59 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 59 G C 1.434 176.203 174.900 -0.219 0.000 1.154 59 G CA 0.593 45.582 45.100 -0.186 0.000 0.767 59 G HN 0.562 nan 8.290 nan 0.000 0.552 60 G N 0.763 109.344 108.800 -0.364 0.000 2.404 60 G HA2 -0.100 3.860 3.960 0.000 0.000 0.215 60 G HA3 -0.100 3.860 3.960 0.000 0.000 0.215 60 G C 1.820 176.525 174.900 -0.324 0.000 1.174 60 G CA 0.646 45.200 45.100 -0.909 0.000 0.780 60 G HN 0.407 nan 8.290 nan 0.000 0.537 61 L N -0.057 121.082 121.223 -0.141 0.000 2.042 61 L HA -0.179 4.161 4.340 0.000 0.000 0.210 61 L C 3.006 179.849 176.870 -0.045 0.000 1.076 61 L CA 1.578 56.388 54.840 -0.050 0.000 0.749 61 L CB -0.452 41.585 42.059 -0.038 0.000 0.893 61 L HN 0.308 nan 8.230 nan 0.000 0.432 62 Q N 0.111 119.872 119.800 -0.066 0.000 2.135 62 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 62 Q C 1.855 177.853 176.000 -0.003 0.000 0.981 62 Q CA 2.016 57.795 55.803 -0.040 0.000 0.856 62 Q CB 0.038 28.748 28.738 -0.046 0.000 0.902 62 Q HN 0.425 nan 8.270 nan 0.000 0.425 63 N N -0.571 118.143 118.700 0.023 0.000 2.376 63 N HA -0.041 4.699 4.740 0.000 0.000 0.177 63 N C 1.431 177.013 175.510 0.119 0.000 1.024 63 N CA 0.424 53.550 53.050 0.126 0.000 0.893 63 N CB 0.165 38.848 38.487 0.328 0.000 0.980 63 N HN 0.189 nan 8.380 nan 0.000 0.439 64 I N 0.821 121.446 120.570 0.091 0.000 2.252 64 I HA -0.125 4.045 4.170 0.000 0.000 0.245 64 I C 2.194 178.251 176.117 -0.101 0.000 1.102 64 I CA 0.777 62.100 61.300 0.039 0.000 1.385 64 I CB -1.590 36.446 38.000 0.060 0.000 1.064 64 I HN 0.098 nan 8.210 nan 0.000 0.414 65 A N 0.783 123.560 122.820 -0.072 0.000 1.883 65 A HA -0.172 4.148 4.320 0.000 0.000 0.217 65 A C 2.541 180.091 177.584 -0.057 0.000 1.186 65 A CA 2.192 54.174 52.037 -0.090 0.000 0.624 65 A CB -0.996 17.970 19.000 -0.057 0.000 0.822 65 A HN 0.248 nan 8.150 nan 0.000 0.444 66 V N -0.337 119.569 119.914 -0.013 0.000 2.237 66 V HA -0.250 3.871 4.120 0.000 0.000 0.245 66 V C 2.552 178.675 176.094 0.048 0.000 1.046 66 V CA 2.046 64.365 62.300 0.032 0.000 1.007 66 V CB -1.150 30.701 31.823 0.046 0.000 0.638 66 V HN 0.364 nan 8.190 nan 0.000 0.445 67 V N 0.110 120.038 119.914 0.023 0.000 2.332 67 V HA -0.346 3.774 4.120 0.000 0.000 0.248 67 V C 2.441 178.506 176.094 -0.049 0.000 1.055 67 V CA 2.535 64.850 62.300 0.026 0.000 1.038 67 V CB -0.812 31.053 31.823 0.070 0.000 0.651 67 V HN 0.578 nan 8.190 nan 0.000 0.450 68 K N -0.475 119.766 120.400 -0.265 0.000 2.026 68 K HA -0.273 4.047 4.320 0.000 0.000 0.208 68 K C 2.248 178.780 176.600 -0.112 0.000 1.048 68 K CA 2.091 58.075 56.287 -0.505 0.000 0.929 68 K CB -0.312 31.729 32.500 -0.766 0.000 0.713 68 K HN 0.649 nan 8.250 nan 0.000 0.439 69 H N 0.741 119.737 119.070 -0.123 0.000 2.253 69 H HA -0.102 4.454 4.556 0.000 0.000 0.296 69 H C 1.691 177.009 175.328 -0.018 0.000 1.067 69 H CA 2.591 58.607 56.048 -0.053 0.000 1.245 69 H CB -0.446 29.292 29.762 -0.041 0.000 1.364 69 H HN 0.290 nan 8.280 nan 0.000 0.494 70 N N 0.045 118.758 118.700 0.023 0.000 2.187 70 N HA -0.185 4.555 4.740 0.000 0.000 0.194 70 N C 1.863 177.346 175.510 -0.046 0.000 1.002 70 N CA 1.317 54.351 53.050 -0.026 0.000 0.882 70 N CB -0.509 38.006 38.487 0.046 0.000 1.003 70 N HN 0.357 nan 8.380 nan 0.000 0.443 71 L N 0.420 121.641 121.223 -0.003 0.000 1.988 71 L HA 0.041 4.381 4.340 0.000 0.000 0.207 71 L C 2.172 179.037 176.870 -0.009 0.000 1.071 71 L CA 2.139 56.999 54.840 0.034 0.000 0.744 71 L CB -1.325 40.817 42.059 0.137 0.000 0.893 71 L HN 0.193 nan 8.230 nan 0.000 0.433 72 G N -0.581 108.201 108.800 -0.031 0.000 2.556 72 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 72 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 72 G C 1.509 176.359 174.900 -0.084 0.000 1.156 72 G CA 1.727 46.795 45.100 -0.053 0.000 0.766 72 G HN 0.381 nan 8.290 nan 0.000 0.583 73 V N 1.204 121.026 119.914 -0.154 0.000 2.215 73 V HA -0.189 3.931 4.120 0.000 0.000 0.246 73 V C 2.854 178.910 176.094 -0.064 0.000 1.047 73 V CA 1.679 63.901 62.300 -0.130 0.000 0.999 73 V CB -0.735 30.987 31.823 -0.168 0.000 0.635 73 V HN 0.265 nan 8.190 nan 0.000 0.450 74 L N 0.055 121.250 121.223 -0.046 0.000 2.089 74 L HA -0.251 4.089 4.340 0.000 0.000 0.213 74 L C 2.570 179.432 176.870 -0.013 0.000 1.079 74 L CA 2.740 57.568 54.840 -0.020 0.000 0.758 74 L CB -1.985 40.070 42.059 -0.008 0.000 0.891 74 L HN 0.529 nan 8.230 nan 0.000 0.433 75 T N -0.017 114.528 114.554 -0.014 0.000 2.580 75 T HA -0.240 4.110 4.350 0.000 0.000 0.265 75 T C 1.867 176.559 174.700 -0.013 0.000 1.063 75 T CA 1.694 63.789 62.100 -0.008 0.000 1.170 75 T CB -0.160 68.705 68.868 -0.006 0.000 0.863 75 T HN 0.346 nan 8.240 nan 0.000 0.418 76 K N 0.979 121.366 120.400 -0.022 0.000 1.980 76 K HA -0.154 4.166 4.320 0.000 0.000 0.223 76 K C 2.362 178.952 176.600 -0.016 0.000 1.052 76 K CA 1.500 57.775 56.287 -0.021 0.000 0.974 76 K CB -0.368 32.114 32.500 -0.029 0.000 0.734 76 K HN 0.149 nan 8.250 nan 0.000 0.447 77 R N 1.023 121.511 120.500 -0.019 0.000 2.429 77 R HA -0.157 4.183 4.340 0.000 0.000 0.249 77 R C 1.133 177.429 176.300 -0.008 0.000 1.203 77 R CA 1.497 57.589 56.100 -0.013 0.000 1.062 77 R CB -0.158 30.133 30.300 -0.015 0.000 0.849 77 R HN 0.152 nan 8.270 nan 0.000 0.494 78 S N -0.440 115.256 115.700 -0.007 0.000 2.664 78 S HA 0.090 4.560 4.470 0.000 0.000 0.245 78 S C 0.030 174.628 174.600 -0.003 0.000 1.019 78 S CA -0.279 57.919 58.200 -0.003 0.000 0.996 78 S CB -0.409 62.792 63.200 0.001 0.000 0.878 78 S HN 0.591 nan 8.310 nan 0.000 0.493 79 N N 1.473 120.169 118.700 -0.005 0.000 2.696 79 N HA -0.205 4.535 4.740 0.000 0.000 0.249 79 N C -0.706 174.800 175.510 -0.007 0.000 1.090 79 N CA 0.623 53.670 53.050 -0.006 0.000 0.716 79 N CB -1.262 37.222 38.487 -0.005 0.000 1.020 79 N HN 0.466 nan 8.380 nan 0.000 0.548 80 S N -1.204 114.491 115.700 -0.007 0.000 3.608 80 S HA -0.164 4.306 4.470 0.000 0.000 0.382 80 S C -0.089 174.507 174.600 -0.007 0.000 0.945 80 S CA 1.121 59.316 58.200 -0.008 0.000 1.256 80 S CB -1.443 61.750 63.200 -0.013 0.000 0.913 80 S HN 0.477 nan 8.310 nan 0.000 0.518 81 T N 3.799 118.353 114.554 0.000 0.000 2.749 81 T HA 0.480 4.830 4.350 0.000 0.000 0.295 81 T C -0.781 173.926 174.700 0.012 0.000 0.936 81 T CA -0.954 61.149 62.100 0.005 0.000 1.060 81 T CB 0.729 69.604 68.868 0.011 0.000 0.904 81 T HN 0.388 nan 8.240 nan 0.000 0.500 82 P HA 0.467 nan 4.420 nan 0.000 0.274 82 P C -0.859 176.468 177.300 0.045 0.000 1.246 82 P CA -0.683 62.421 63.100 0.007 0.000 0.795 82 P CB 0.664 32.353 31.700 -0.019 0.000 1.006 83 A N 1.230 124.089 122.820 0.066 0.000 2.331 83 A HA 0.504 4.824 4.320 0.000 0.000 0.283 83 A C 0.611 178.294 177.584 0.166 0.000 1.142 83 A CA -0.377 51.760 52.037 0.166 0.000 0.812 83 A CB -0.287 18.831 19.000 0.197 0.000 1.074 83 A HN 0.641 nan 8.150 nan 0.000 0.497 84 T N 1.399 116.083 114.554 0.217 0.000 2.817 84 T HA 0.369 4.719 4.350 0.000 0.000 0.293 84 T C 0.144 175.003 174.700 0.264 0.000 0.964 84 T CA -0.774 61.431 62.100 0.175 0.000 1.085 84 T CB 0.076 69.015 68.868 0.119 0.000 0.921 84 T HN 0.566 nan 8.240 nan 0.000 0.502 85 N N 2.276 121.095 118.700 0.198 0.000 2.371 85 N HA 0.311 5.051 4.740 0.000 0.000 0.243 85 N C 0.134 175.795 175.510 0.251 0.000 1.287 85 N CA -0.204 52.989 53.050 0.238 0.000 0.911 85 N CB 0.364 38.953 38.487 0.170 0.000 1.142 85 N HN 0.669 nan 8.380 nan 0.000 0.451 86 E N -0.669 119.719 120.200 0.313 0.000 2.416 86 E HA 0.585 4.935 4.350 0.000 0.000 0.273 86 E C -1.196 175.540 176.600 0.227 0.000 0.935 86 E CA -1.003 55.539 56.400 0.237 0.000 0.784 86 E CB 2.017 31.856 29.700 0.231 0.000 1.301 86 E HN 0.530 nan 8.360 nan 0.000 0.454 87 A N 2.690 125.583 122.820 0.121 0.000 2.253 87 A HA 0.517 4.837 4.320 0.000 0.000 0.316 87 A C -2.191 175.393 177.584 -0.001 0.000 1.327 87 A CA -1.284 50.798 52.037 0.075 0.000 0.917 87 A CB 0.074 19.106 19.000 0.053 0.000 1.162 87 A HN 0.195 nan 8.150 nan 0.000 0.535 88 P HA 0.269 nan 4.420 nan 0.000 0.276 88 P C -0.568 176.664 177.300 -0.113 0.000 1.244 88 P CA -0.157 62.852 63.100 -0.151 0.000 0.801 88 P CB 1.003 32.514 31.700 -0.315 0.000 1.006 89 Q N 0.356 120.078 119.800 -0.130 0.000 2.239 89 Q HA 0.776 5.116 4.340 0.000 0.000 0.193 89 Q C -0.613 175.308 176.000 -0.131 0.000 1.004 89 Q CA -0.946 54.796 55.803 -0.101 0.000 1.040 89 Q CB 0.885 29.574 28.738 -0.082 0.000 1.149 89 Q HN 0.600 nan 8.270 nan 0.000 0.535 90 A N 0.346 123.121 122.820 -0.075 0.000 2.530 90 A HA 0.534 4.854 4.320 0.000 0.000 0.297 90 A C -1.325 176.288 177.584 0.047 0.000 1.059 90 A CA -0.602 51.400 52.037 -0.057 0.000 0.782 90 A CB 1.437 20.399 19.000 -0.063 0.000 1.301 90 A HN 0.455 nan 8.150 nan 0.000 0.394 91 T N 1.904 116.538 114.554 0.134 0.000 2.881 91 T HA 0.594 4.944 4.350 0.000 0.000 0.291 91 T C -0.400 174.518 174.700 0.364 0.000 0.990 91 T CA -0.458 61.780 62.100 0.231 0.000 0.976 91 T CB 1.417 70.431 68.868 0.243 0.000 0.970 91 T HN 0.718 nan 8.240 nan 0.000 0.438 92 V N 4.259 124.369 119.914 0.327 0.000 2.850 92 V HA 0.935 5.055 4.120 0.000 0.000 0.315 92 V C -0.757 175.565 176.094 0.380 0.000 1.064 92 V CA -0.826 61.639 62.300 0.273 0.000 0.979 92 V CB 1.179 33.106 31.823 0.175 0.000 1.039 92 V HN 0.948 nan 8.190 nan 0.000 0.452 93 F N 1.510 121.312 119.950 -0.248 0.000 2.767 93 F HA 0.607 5.134 4.527 0.000 0.000 0.317 93 F C -3.352 172.226 175.800 -0.370 0.000 1.119 93 F CA -2.200 55.633 58.000 -0.278 0.000 0.971 93 F CB 0.838 39.771 39.000 -0.112 0.000 1.251 93 F HN 0.318 nan 8.300 nan 0.000 0.450 94 P HA 0.165 nan 4.420 nan 0.000 0.279 94 P C 0.021 177.245 177.300 -0.127 0.000 1.239 94 P CA -0.279 62.635 63.100 -0.311 0.000 0.789 94 P CB 2.285 33.917 31.700 -0.114 0.000 0.933 95 K N 2.582 122.903 120.400 -0.131 0.000 2.020 95 K HA -0.088 4.232 4.320 0.000 0.000 0.212 95 K C 0.783 177.402 176.600 0.031 0.000 1.050 95 K CA 1.584 57.855 56.287 -0.028 0.000 0.929 95 K CB -0.078 32.418 32.500 -0.006 0.000 0.714 95 K HN 0.669 nan 8.250 nan 0.000 0.443 96 S N 0.131 115.846 115.700 0.025 0.000 2.715 96 S HA 0.481 4.951 4.470 0.000 0.000 0.307 96 S C -2.794 171.842 174.600 0.059 0.000 1.119 96 S CA -1.723 56.500 58.200 0.039 0.000 0.937 96 S CB 1.776 64.988 63.200 0.020 0.000 1.150 96 S HN 0.113 nan 8.310 nan 0.000 0.521 97 P HA 0.094 nan 4.420 nan 0.000 0.267 97 P C -0.480 176.875 177.300 0.092 0.000 1.200 97 P CA -0.153 62.998 63.100 0.085 0.000 0.772 97 P CB 0.284 32.021 31.700 0.063 0.000 0.855 98 V N 4.327 124.328 119.914 0.145 0.000 2.521 98 V HA 0.014 4.134 4.120 0.000 0.000 0.286 98 V C 0.709 176.853 176.094 0.083 0.000 1.034 98 V CA 0.576 62.972 62.300 0.160 0.000 1.045 98 V CB -0.016 31.965 31.823 0.262 0.000 0.974 98 V HN 0.393 nan 8.190 nan 0.000 0.480 99 L N 6.287 127.531 121.223 0.035 0.000 2.563 99 L HA 0.449 4.789 4.340 0.000 0.000 0.259 99 L C -0.215 176.641 176.870 -0.023 0.000 1.034 99 L CA -0.053 54.791 54.840 0.007 0.000 0.899 99 L CB 1.378 43.433 42.059 -0.007 0.000 1.159 99 L HN 0.510 nan 8.230 nan 0.000 0.456 100 L N 3.742 124.964 121.223 -0.003 0.000 2.714 100 L HA -0.011 4.329 4.340 0.000 0.000 0.301 100 L C 1.641 178.487 176.870 -0.040 0.000 1.248 100 L CA 1.516 56.347 54.840 -0.015 0.000 0.885 100 L CB -0.266 41.795 42.059 0.004 0.000 1.143 100 L HN 0.925 nan 8.230 nan 0.000 0.500 101 G N 1.762 110.527 108.800 -0.058 0.000 2.377 101 G HA2 -0.354 3.606 3.960 0.000 0.000 0.250 101 G HA3 -0.354 3.606 3.960 0.000 0.000 0.250 101 G C 0.313 175.161 174.900 -0.087 0.000 1.039 101 G CA 0.514 45.577 45.100 -0.061 0.000 0.625 101 G HN 0.618 nan 8.290 nan 0.000 0.526 102 Q N 2.164 121.905 119.800 -0.099 0.000 2.279 102 Q HA 0.566 4.906 4.340 0.000 0.000 0.256 102 Q C -2.289 173.605 176.000 -0.176 0.000 0.937 102 Q CA -2.116 53.623 55.803 -0.105 0.000 0.933 102 Q CB 0.985 29.678 28.738 -0.075 0.000 1.189 102 Q HN 0.274 nan 8.270 nan 0.000 0.417 103 P HA -0.043 nan 4.420 nan 0.000 0.261 103 P C -0.916 176.244 177.300 -0.232 0.000 1.173 103 P CA 0.398 63.374 63.100 -0.206 0.000 0.760 103 P CB 0.499 32.127 31.700 -0.120 0.000 0.783 104 N N 1.131 119.616 118.700 -0.359 0.000 2.610 104 N HA 0.373 5.113 4.740 0.000 0.000 0.264 104 N C -1.546 173.995 175.510 0.052 0.000 1.348 104 N CA -0.412 52.512 53.050 -0.211 0.000 0.819 104 N CB 1.914 40.238 38.487 -0.272 0.000 1.521 104 N HN 0.081 nan 8.380 nan 0.000 0.497 105 T N 1.470 116.112 114.554 0.147 0.000 2.812 105 T HA 0.397 4.747 4.350 0.000 0.000 0.282 105 T C -0.367 174.246 174.700 -0.145 0.000 0.990 105 T CA -0.446 61.706 62.100 0.086 0.000 0.960 105 T CB 1.333 70.222 68.868 0.035 0.000 0.948 105 T HN 0.314 nan 8.240 nan 0.000 0.438 106 L N 4.545 125.433 121.223 -0.557 0.000 2.276 106 L HA 0.575 4.915 4.340 0.000 0.000 0.286 106 L C -0.810 175.646 176.870 -0.691 0.000 1.061 106 L CA -0.389 53.861 54.840 -0.983 0.000 0.807 106 L CB 0.242 41.250 42.059 -1.752 0.000 1.177 106 L HN 0.607 nan 8.230 nan 0.000 0.429 107 I N 4.518 124.648 120.570 -0.733 0.000 2.377 107 I HA 0.273 4.443 4.170 0.000 0.000 0.293 107 I C -0.583 175.281 176.117 -0.422 0.000 0.987 107 I CA -0.478 60.392 61.300 -0.716 0.000 1.185 107 I CB 1.576 38.814 38.000 -1.269 0.000 1.341 107 I HN 0.553 nan 8.210 nan 0.000 0.455 108 c N 7.620 126.144 118.600 -0.126 0.000 2.301 108 c HA 0.419 4.989 4.570 0.000 0.000 0.313 108 c C -0.255 173.810 174.090 -0.041 0.000 1.121 108 c CA -0.723 55.559 56.329 -0.078 0.000 1.507 108 c CB -0.806 41.425 42.510 -0.466 0.000 1.975 108 c HN 0.620 nan 8.230 nan 0.000 0.425 109 F N 6.786 126.754 119.950 0.031 0.000 2.445 109 F HA 0.606 5.133 4.527 0.000 0.000 0.359 109 F C -0.298 175.486 175.800 -0.025 0.000 1.101 109 F CA -0.197 57.823 58.000 0.034 0.000 1.177 109 F CB 0.896 39.985 39.000 0.148 0.000 1.110 109 F HN 0.372 nan 8.300 nan 0.000 0.522 110 V N 6.175 125.694 119.914 -0.659 0.000 2.448 110 V HA 0.376 4.496 4.120 0.000 0.000 0.295 110 V C -0.557 175.088 176.094 -0.749 0.000 1.025 110 V CA -0.760 61.181 62.300 -0.597 0.000 0.859 110 V CB 1.346 32.973 31.823 -0.325 0.000 0.988 110 V HN 0.684 nan 8.190 nan 0.000 0.431 111 D N 3.098 123.108 120.400 -0.650 0.000 2.423 111 D HA 0.369 5.009 4.640 0.000 0.000 0.235 111 D C 0.220 176.438 176.300 -0.136 0.000 1.011 111 D CA -0.607 53.175 54.000 -0.362 0.000 0.963 111 D CB 1.684 42.276 40.800 -0.346 0.000 1.349 111 D HN 0.591 nan 8.370 nan 0.000 0.508 112 N N 0.438 119.130 118.700 -0.014 0.000 2.756 112 N HA -0.182 4.558 4.740 0.000 0.000 0.248 112 N C -1.213 174.309 175.510 0.021 0.000 1.062 112 N CA 0.407 53.460 53.050 0.005 0.000 0.696 112 N CB -1.425 37.045 38.487 -0.027 0.000 0.946 112 N HN 0.373 nan 8.380 nan 0.000 0.548 113 I N 0.589 121.212 120.570 0.089 0.000 2.353 113 I HA 0.522 4.692 4.170 0.000 0.000 0.293 113 I C -0.154 176.175 176.117 0.354 0.000 0.992 113 I CA -0.534 60.797 61.300 0.050 0.000 1.268 113 I CB 0.778 38.834 38.000 0.094 0.000 1.387 113 I HN 0.180 nan 8.210 nan 0.000 0.478 114 F N 8.732 128.812 119.950 0.217 0.000 2.655 114 F HA 0.319 4.847 4.527 0.000 0.000 0.324 114 F C -2.684 173.332 175.800 0.359 0.000 1.081 114 F CA -1.108 57.059 58.000 0.277 0.000 1.088 114 F CB 1.668 40.779 39.000 0.185 0.000 1.327 114 F HN 0.211 nan 8.300 nan 0.000 0.522 115 P HA 0.239 nan 4.420 nan 0.000 0.274 115 P C -2.695 174.398 177.300 -0.346 0.000 1.256 115 P CA -1.415 61.261 63.100 -0.707 0.000 0.795 115 P CB 0.371 31.726 31.700 -0.574 0.000 1.038 116 P HA 0.080 nan 4.420 nan 0.000 0.231 116 P C -0.627 176.275 177.300 -0.663 0.000 1.756 116 P CA 0.301 62.701 63.100 -1.167 0.000 0.990 116 P CB -0.422 30.106 31.700 -1.954 0.000 1.973 117 V N 3.879 123.603 119.914 -0.317 0.000 2.501 117 V HA 0.376 4.496 4.120 0.000 0.000 0.277 117 V C -0.081 175.816 176.094 -0.329 0.000 1.004 117 V CA -0.463 61.618 62.300 -0.364 0.000 0.862 117 V CB 1.950 33.301 31.823 -0.787 0.000 1.035 117 V HN 0.252 nan 8.190 nan 0.000 0.448 118 I N 3.214 123.758 120.570 -0.044 0.000 2.865 118 I HA 0.644 4.814 4.170 0.000 0.000 0.302 118 I C -1.193 174.846 176.117 -0.130 0.000 1.140 118 I CA -0.598 60.686 61.300 -0.027 0.000 1.021 118 I CB 2.792 40.825 38.000 0.055 0.000 1.233 118 I HN 0.437 nan 8.210 nan 0.000 0.427 119 N N 6.532 125.146 118.700 -0.144 0.000 2.372 119 N HA 0.590 5.330 4.740 0.000 0.000 0.285 119 N C -1.395 174.009 175.510 -0.175 0.000 1.008 119 N CA -0.194 52.765 53.050 -0.151 0.000 0.880 119 N CB 1.898 40.311 38.487 -0.124 0.000 1.239 119 N HN 0.382 nan 8.380 nan 0.000 0.484 120 I N 1.424 121.862 120.570 -0.221 0.000 2.439 120 I HA 0.327 4.497 4.170 0.000 0.000 0.285 120 I C -0.263 175.660 176.117 -0.323 0.000 1.021 120 I CA -0.687 60.428 61.300 -0.309 0.000 1.091 120 I CB 1.753 39.519 38.000 -0.391 0.000 1.242 120 I HN 0.350 nan 8.210 nan 0.000 0.439 121 T N 0.328 114.701 114.554 -0.302 0.000 2.848 121 T HA 0.466 4.816 4.350 0.000 0.000 0.285 121 T C -1.007 173.582 174.700 -0.184 0.000 0.995 121 T CA -0.698 61.281 62.100 -0.202 0.000 0.970 121 T CB 0.982 69.807 68.868 -0.071 0.000 0.976 121 T HN 0.373 nan 8.240 nan 0.000 0.441 122 W N 2.406 123.697 121.300 -0.015 0.000 2.287 122 W HA 0.573 5.233 4.660 0.000 0.000 0.313 122 W C -0.243 176.311 176.519 0.059 0.000 1.267 122 W CA -1.094 56.251 57.345 0.000 0.000 1.201 122 W CB 0.854 30.295 29.460 -0.031 0.000 1.196 122 W HN 0.414 nan 8.180 nan 0.000 0.536 123 L N 4.774 126.264 121.223 0.444 0.000 2.342 123 L HA 0.436 4.776 4.340 0.000 0.000 0.276 123 L C 0.099 177.174 176.870 0.341 0.000 0.997 123 L CA -0.977 54.047 54.840 0.306 0.000 0.838 123 L CB 1.474 43.663 42.059 0.217 0.000 1.224 123 L HN 0.404 nan 8.230 nan 0.000 0.416 124 R N 5.298 125.956 120.500 0.264 0.000 2.391 124 R HA 0.234 4.574 4.340 0.000 0.000 0.310 124 R C -0.244 176.056 176.300 0.001 0.000 1.174 124 R CA -0.127 56.044 56.100 0.119 0.000 1.118 124 R CB 0.026 30.433 30.300 0.179 0.000 1.134 124 R HN 0.755 nan 8.270 nan 0.000 0.524 125 N N 2.497 121.180 118.700 -0.028 0.000 2.754 125 N HA -0.179 4.561 4.740 0.000 0.000 0.248 125 N C -1.184 174.345 175.510 0.032 0.000 1.093 125 N CA 1.294 54.338 53.050 -0.011 0.000 0.699 125 N CB -1.094 37.363 38.487 -0.050 0.000 1.016 125 N HN 0.735 nan 8.380 nan 0.000 0.552 126 S N -1.279 114.463 115.700 0.069 0.000 3.886 126 S HA -0.182 4.288 4.470 0.000 0.000 0.398 126 S C 0.318 174.957 174.600 0.065 0.000 0.931 126 S CA 0.949 59.191 58.200 0.070 0.000 1.217 126 S CB -0.698 62.531 63.200 0.048 0.000 0.874 126 S HN 0.567 nan 8.310 nan 0.000 0.521 127 K N 0.142 120.592 120.400 0.084 0.000 3.209 127 K HA 0.237 4.557 4.320 0.000 0.000 0.202 127 K C -0.037 176.620 176.600 0.095 0.000 1.109 127 K CA -0.361 55.972 56.287 0.077 0.000 0.968 127 K CB 1.038 33.578 32.500 0.067 0.000 0.732 127 K HN 0.337 nan 8.250 nan 0.000 0.450 128 S N 1.355 117.116 115.700 0.101 0.000 3.843 128 S HA -0.161 4.309 4.470 0.000 0.000 0.153 128 S C 0.155 174.823 174.600 0.113 0.000 0.375 128 S CA 0.361 58.624 58.200 0.105 0.000 1.383 128 S CB -0.923 62.320 63.200 0.072 0.000 1.467 128 S HN 0.392 nan 8.310 nan 0.000 0.283 129 V N 2.277 122.282 119.914 0.152 0.000 2.465 129 V HA 0.729 4.850 4.120 0.000 0.000 0.279 129 V C 0.172 176.357 176.094 0.151 0.000 1.045 129 V CA -0.063 62.323 62.300 0.144 0.000 0.938 129 V CB 1.251 33.170 31.823 0.160 0.000 0.986 129 V HN 0.867 nan 8.190 nan 0.000 0.467 130 A N 5.420 128.310 122.820 0.116 0.000 2.410 130 A HA 0.847 5.167 4.320 0.000 0.000 0.289 130 A C -1.114 176.527 177.584 0.095 0.000 1.200 130 A CA -0.055 52.048 52.037 0.112 0.000 0.751 130 A CB 0.608 19.660 19.000 0.086 0.000 1.161 130 A HN 1.430 nan 8.150 nan 0.000 0.459 131 D N 0.034 120.496 120.400 0.103 0.000 2.905 131 D HA 0.383 5.023 4.640 0.000 0.000 0.247 131 D C 0.413 176.764 176.300 0.085 0.000 0.976 131 D CA 0.263 54.315 54.000 0.086 0.000 0.824 131 D CB -0.493 40.349 40.800 0.071 0.000 3.104 131 D HN 1.795 nan 8.370 nan 0.000 0.473 132 G N -0.559 108.290 108.800 0.081 0.000 2.166 132 G HA2 -0.134 3.826 3.960 0.000 0.000 0.260 132 G HA3 -0.134 3.826 3.960 0.000 0.000 0.260 132 G C 0.101 175.061 174.900 0.099 0.000 0.986 132 G CA 0.406 45.548 45.100 0.070 0.000 0.683 132 G HN 0.975 nan 8.290 nan 0.000 0.527 133 V N 0.285 120.287 119.914 0.148 0.000 2.427 133 V HA 0.707 4.827 4.120 0.000 0.000 0.286 133 V C -0.127 176.142 176.094 0.292 0.000 1.034 133 V CA -0.724 61.714 62.300 0.230 0.000 0.893 133 V CB 1.555 33.530 31.823 0.252 0.000 0.982 133 V HN 0.384 nan 8.190 nan 0.000 0.452 134 Y N 3.588 124.012 120.300 0.207 0.000 2.581 134 Y HA 0.705 5.255 4.550 0.000 0.000 0.345 134 Y C -0.463 175.595 175.900 0.263 0.000 1.036 134 Y CA -0.820 57.389 58.100 0.181 0.000 1.042 134 Y CB 2.047 40.573 38.460 0.110 0.000 1.289 134 Y HN 0.671 nan 8.280 nan 0.000 0.471 135 E N 1.394 121.060 120.200 -0.890 0.000 2.383 135 E HA 0.450 4.800 4.350 0.000 0.000 0.275 135 E C -1.358 174.720 176.600 -0.871 0.000 0.918 135 E CA -0.878 55.161 56.400 -0.601 0.000 0.764 135 E CB 2.096 31.559 29.700 -0.395 0.000 1.252 135 E HN 0.754 nan 8.360 nan 0.000 0.449 136 T N -0.807 113.570 114.554 -0.295 0.000 2.936 136 T HA 0.514 4.864 4.350 0.000 0.000 0.282 136 T C 0.249 174.772 174.700 -0.294 0.000 1.003 136 T CA -0.738 61.304 62.100 -0.097 0.000 1.005 136 T CB 1.470 70.586 68.868 0.415 0.000 1.097 136 T HN 0.231 nan 8.240 nan 0.000 0.532 137 S N 0.234 115.718 115.700 -0.361 0.000 2.600 137 S HA 0.404 4.874 4.470 0.000 0.000 0.265 137 S C -0.220 174.095 174.600 -0.477 0.000 1.325 137 S CA -0.584 57.312 58.200 -0.508 0.000 1.002 137 S CB -0.250 62.644 63.200 -0.511 0.000 0.921 137 S HN 0.506 nan 8.310 nan 0.000 0.554 138 F N 1.423 121.152 119.950 -0.368 0.000 2.529 138 F HA 0.256 4.783 4.527 0.000 0.000 0.365 138 F C 0.225 175.838 175.800 -0.311 0.000 1.102 138 F CA 0.226 58.074 58.000 -0.253 0.000 1.271 138 F CB 0.034 38.785 39.000 -0.414 0.000 1.120 138 F HN 0.335 nan 8.300 nan 0.000 0.579 139 F N 1.837 121.806 119.950 0.031 0.000 2.425 139 F HA 0.499 5.026 4.527 0.000 0.000 0.331 139 F C -0.131 175.657 175.800 -0.020 0.000 1.085 139 F CA -1.045 56.853 58.000 -0.170 0.000 1.028 139 F CB 0.989 39.572 39.000 -0.695 0.000 1.177 139 F HN -0.028 nan 8.300 nan 0.000 0.487 140 V N 3.221 123.238 119.914 0.172 0.000 2.583 140 V HA 0.218 4.338 4.120 0.000 0.000 0.287 140 V C -0.003 176.111 176.094 0.034 0.000 1.051 140 V CA -0.605 61.735 62.300 0.067 0.000 1.010 140 V CB 0.639 32.500 31.823 0.062 0.000 0.988 140 V HN 0.652 nan 8.190 nan 0.000 0.478 141 N N 2.453 121.089 118.700 -0.107 0.000 2.402 141 N HA 0.394 5.134 4.740 0.000 0.000 0.294 141 N C 0.939 176.322 175.510 -0.212 0.000 1.203 141 N CA -0.806 52.210 53.050 -0.058 0.000 0.838 141 N CB 1.947 40.409 38.487 -0.042 0.000 1.306 141 N HN 0.551 nan 8.380 nan 0.000 0.510 142 R N 0.643 121.016 120.500 -0.212 0.000 2.080 142 R HA -0.164 4.177 4.340 0.000 0.000 0.236 142 R C 0.070 175.982 176.300 -0.647 0.000 1.137 142 R CA 2.198 58.093 56.100 -0.341 0.000 0.943 142 R CB -0.318 29.848 30.300 -0.225 0.000 0.846 142 R HN 0.655 nan 8.270 nan 0.000 0.431 143 D N -1.116 118.995 120.400 -0.482 0.000 2.346 143 D HA -0.106 4.534 4.640 0.000 0.000 0.248 143 D C -0.309 175.685 176.300 -0.510 0.000 1.173 143 D CA 0.114 53.812 54.000 -0.504 0.000 0.878 143 D CB -0.682 39.946 40.800 -0.287 0.000 0.919 143 D HN 0.525 nan 8.370 nan 0.000 0.513 144 Y N -1.152 118.974 120.300 -0.289 0.000 4.604 144 Y HA -0.356 4.194 4.550 0.000 0.000 0.230 144 Y C 0.951 176.469 175.900 -0.637 0.000 1.066 144 Y CA 0.330 58.182 58.100 -0.413 0.000 1.990 144 Y CB -2.380 35.911 38.460 -0.282 0.000 1.619 144 Y HN 0.321 nan 8.280 nan 0.000 0.649 145 S N -0.697 114.720 115.700 -0.472 0.000 2.647 145 S HA 0.875 5.345 4.470 0.000 0.000 0.284 145 S C -0.414 173.821 174.600 -0.608 0.000 1.134 145 S CA -0.601 57.391 58.200 -0.346 0.000 1.027 145 S CB 1.594 64.718 63.200 -0.127 0.000 1.180 145 S HN 0.163 nan 8.310 nan 0.000 0.521 146 F N -0.465 119.576 119.950 0.151 0.000 2.706 146 F HA 0.588 5.115 4.527 0.000 0.000 0.328 146 F C 0.010 175.918 175.800 0.180 0.000 1.123 146 F CA -0.735 57.344 58.000 0.132 0.000 0.978 146 F CB 1.695 40.761 39.000 0.110 0.000 1.404 146 F HN 0.870 nan 8.300 nan 0.000 0.497 147 H N -0.076 119.250 119.070 0.426 0.000 3.029 147 H HA 0.502 5.058 4.556 0.000 0.000 0.358 147 H C -1.961 173.543 175.328 0.293 0.000 1.129 147 H CA -0.985 55.166 56.048 0.171 0.000 1.230 147 H CB 2.425 32.189 29.762 0.003 0.000 1.827 147 H HN 0.717 nan 8.280 nan 0.000 0.530 148 K N 3.220 123.726 120.400 0.176 0.000 2.352 148 K HA 0.539 4.859 4.320 0.000 0.000 0.240 148 K C -1.457 175.172 176.600 0.047 0.000 1.017 148 K CA -0.845 55.500 56.287 0.095 0.000 0.851 148 K CB 1.957 34.288 32.500 -0.281 0.000 1.261 148 K HN 0.408 nan 8.250 nan 0.000 0.451 149 L N 1.131 122.384 121.223 0.050 0.000 2.388 149 L HA 0.472 4.812 4.340 0.000 0.000 0.264 149 L C -0.565 176.191 176.870 -0.190 0.000 0.998 149 L CA -0.670 54.131 54.840 -0.065 0.000 0.817 149 L CB 1.511 43.574 42.059 0.005 0.000 1.338 149 L HN 0.772 nan 8.230 nan 0.000 0.414 150 S N 1.125 116.614 115.700 -0.353 0.000 2.542 150 S HA 0.810 5.280 4.470 0.000 0.000 0.293 150 S C -1.617 172.886 174.600 -0.161 0.000 1.089 150 S CA -0.287 57.807 58.200 -0.177 0.000 0.961 150 S CB 1.157 64.192 63.200 -0.275 0.000 1.062 150 S HN 0.335 nan 8.310 nan 0.000 0.483 151 Y N 2.235 122.726 120.300 0.318 0.000 2.425 151 Y HA 0.571 5.121 4.550 0.000 0.000 0.344 151 Y C -0.350 175.649 175.900 0.166 0.000 0.969 151 Y CA -0.810 57.430 58.100 0.234 0.000 1.052 151 Y CB 1.583 40.153 38.460 0.184 0.000 1.215 151 Y HN 0.538 nan 8.280 nan 0.000 0.451 152 L N 3.233 124.355 121.223 -0.168 0.000 2.316 152 L HA 0.520 4.860 4.340 0.000 0.000 0.280 152 L C -0.702 175.982 176.870 -0.311 0.000 1.006 152 L CA -0.374 54.110 54.840 -0.593 0.000 0.836 152 L CB 1.083 42.054 42.059 -1.813 0.000 1.221 152 L HN 0.686 nan 8.230 nan 0.000 0.418 153 T N 5.872 120.376 114.554 -0.084 0.000 2.727 153 T HA 0.391 4.741 4.350 0.000 0.000 0.295 153 T C -0.424 174.338 174.700 0.103 0.000 0.915 153 T CA 0.036 62.156 62.100 0.033 0.000 1.066 153 T CB -0.095 68.785 68.868 0.020 0.000 0.891 153 T HN 0.424 nan 8.240 nan 0.000 0.516 154 F N 1.928 121.758 119.950 -0.200 0.000 2.706 154 F HA 0.801 5.328 4.527 0.000 0.000 0.328 154 F C -1.531 174.236 175.800 -0.055 0.000 1.123 154 F CA -2.370 55.548 58.000 -0.136 0.000 0.978 154 F CB 0.860 39.716 39.000 -0.241 0.000 1.404 154 F HN 0.278 nan 8.300 nan 0.000 0.497 155 I N 3.165 123.627 120.570 -0.181 0.000 2.406 155 I HA 0.383 4.554 4.170 0.000 0.000 0.290 155 I C -2.460 173.522 176.117 -0.224 0.000 0.999 155 I CA -2.101 59.016 61.300 -0.304 0.000 1.124 155 I CB 2.392 40.342 38.000 -0.083 0.000 1.289 155 I HN 0.389 nan 8.210 nan 0.000 0.441 156 P HA 0.297 nan 4.420 nan 0.000 0.285 156 P C -1.103 176.239 177.300 0.070 0.000 1.259 156 P CA -0.397 62.713 63.100 0.017 0.000 0.794 156 P CB 1.499 33.191 31.700 -0.014 0.000 0.940 157 S N 1.166 116.949 115.700 0.138 0.000 2.614 157 S HA 0.131 4.601 4.470 0.000 0.000 0.275 157 S C 0.135 174.765 174.600 0.049 0.000 1.161 157 S CA -0.672 57.568 58.200 0.067 0.000 0.969 157 S CB 0.978 64.208 63.200 0.050 0.000 1.059 157 S HN 0.577 nan 8.310 nan 0.000 0.482 158 D N 2.099 122.513 120.400 0.024 0.000 2.629 158 D HA -0.081 4.559 4.640 0.000 0.000 0.259 158 D C 0.326 176.616 176.300 -0.016 0.000 1.305 158 D CA 0.354 54.353 54.000 -0.001 0.000 0.937 158 D CB -0.066 40.734 40.800 -0.002 0.000 1.055 158 D HN 0.731 nan 8.370 nan 0.000 0.471 159 D N -0.261 120.127 120.400 -0.021 0.000 3.018 159 D HA -0.106 4.534 4.640 0.000 0.000 0.198 159 D C 0.354 176.620 176.300 -0.058 0.000 1.474 159 D CA -0.142 53.839 54.000 -0.032 0.000 1.429 159 D CB -0.649 40.139 40.800 -0.020 0.000 1.289 159 D HN 0.168 nan 8.370 nan 0.000 0.310 160 D N 1.922 122.277 120.400 -0.075 0.000 2.363 160 D HA 0.368 5.008 4.640 0.000 0.000 0.240 160 D C 0.979 177.135 176.300 -0.239 0.000 1.236 160 D CA -0.256 53.655 54.000 -0.148 0.000 0.927 160 D CB 0.911 41.608 40.800 -0.171 0.000 1.150 160 D HN 0.568 nan 8.370 nan 0.000 0.458 161 I N -5.103 115.262 120.570 -0.341 0.000 3.354 161 I HA 0.651 4.821 4.170 0.000 0.000 0.316 161 I C -1.397 174.402 176.117 -0.530 0.000 1.182 161 I CA -1.350 59.736 61.300 -0.358 0.000 0.942 161 I CB 1.695 39.664 38.000 -0.052 0.000 1.299 161 I HN 0.311 nan 8.210 nan 0.000 0.473 162 Y N -1.024 119.301 120.300 0.043 0.000 2.605 162 Y HA 0.673 5.223 4.550 0.000 0.000 0.343 162 Y C -1.020 174.976 175.900 0.160 0.000 1.036 162 Y CA -0.766 57.409 58.100 0.125 0.000 1.065 162 Y CB 1.806 40.351 38.460 0.141 0.000 1.288 162 Y HN 0.426 nan 8.280 nan 0.000 0.481 163 D N 0.693 121.364 120.400 0.453 0.000 2.613 163 D HA 0.109 4.749 4.640 0.000 0.000 0.230 163 D C -1.596 174.903 176.300 0.333 0.000 1.365 163 D CA -0.265 53.956 54.000 0.367 0.000 0.976 163 D CB 1.910 42.894 40.800 0.308 0.000 1.415 163 D HN 0.627 nan 8.370 nan 0.000 0.589 164 c N 4.201 122.952 118.600 0.252 0.000 2.555 164 c HA 0.268 4.838 4.570 0.000 0.000 0.385 164 c C 0.465 174.486 174.090 -0.115 0.000 1.296 164 c CA -0.209 56.053 56.329 -0.111 0.000 1.757 164 c CB -0.769 41.521 42.510 -0.366 0.000 2.445 164 c HN 0.401 nan 8.230 nan 0.000 0.571 165 K N 5.234 125.539 120.400 -0.158 0.000 2.253 165 K HA 0.581 4.902 4.320 0.000 0.000 0.277 165 K C -1.081 175.423 176.600 -0.160 0.000 1.053 165 K CA -0.355 55.870 56.287 -0.103 0.000 0.892 165 K CB 0.887 33.358 32.500 -0.047 0.000 1.102 165 K HN 0.645 nan 8.250 nan 0.000 0.469 166 V N 4.358 124.199 119.914 -0.122 0.000 2.495 166 V HA 0.322 4.442 4.120 0.000 0.000 0.298 166 V C -0.764 175.289 176.094 -0.069 0.000 1.031 166 V CA -0.776 61.447 62.300 -0.127 0.000 0.871 166 V CB 1.745 33.483 31.823 -0.142 0.000 0.988 166 V HN 0.789 nan 8.190 nan 0.000 0.432 167 E N 2.926 123.087 120.200 -0.065 0.000 2.234 167 E HA 0.682 5.032 4.350 0.000 0.000 0.266 167 E C -1.429 175.166 176.600 -0.008 0.000 0.877 167 E CA -0.784 55.599 56.400 -0.028 0.000 0.758 167 E CB 2.589 32.263 29.700 -0.043 0.000 1.170 167 E HN 0.778 nan 8.360 nan 0.000 0.415 168 H N 1.107 120.103 119.070 -0.124 0.000 3.038 168 H HA 0.168 4.724 4.556 0.000 0.000 0.362 168 H C -0.486 174.821 175.328 -0.035 0.000 1.167 168 H CA -0.736 55.200 56.048 -0.187 0.000 1.197 168 H CB 0.720 30.414 29.762 -0.113 0.000 1.840 168 H HN 0.586 nan 8.280 nan 0.000 0.540 169 W N 2.635 123.755 121.300 -0.300 0.000 2.560 169 W HA -0.004 4.656 4.660 0.000 0.000 0.252 169 W C 1.457 177.915 176.519 -0.102 0.000 1.242 169 W CA 1.280 58.508 57.345 -0.194 0.000 1.242 169 W CB -0.958 28.357 29.460 -0.241 0.000 1.136 169 W HN 0.781 nan 8.180 nan 0.000 0.625 170 G N 0.179 109.072 108.800 0.155 0.000 2.939 170 G HA2 0.226 4.186 3.960 0.000 0.000 0.210 170 G HA3 0.226 4.186 3.960 0.000 0.000 0.210 170 G C 0.069 175.077 174.900 0.179 0.000 1.160 170 G CA -0.042 45.201 45.100 0.238 0.000 0.770 170 G HN 0.035 nan 8.290 nan 0.000 0.543 171 L N -0.964 120.353 121.223 0.158 0.000 2.333 171 L HA 0.538 4.878 4.340 0.000 0.000 0.280 171 L C 1.233 178.153 176.870 0.083 0.000 1.004 171 L CA -1.366 53.535 54.840 0.102 0.000 0.820 171 L CB 1.556 43.665 42.059 0.083 0.000 1.247 171 L HN 0.058 nan 8.230 nan 0.000 0.416 172 E N 2.221 122.459 120.200 0.063 0.000 2.136 172 E HA -0.231 4.119 4.350 0.000 0.000 0.202 172 E C -0.387 176.242 176.600 0.048 0.000 1.019 172 E CA 1.948 58.379 56.400 0.051 0.000 0.819 172 E CB -0.522 29.200 29.700 0.038 0.000 0.739 172 E HN 0.916 nan 8.360 nan 0.000 0.458 173 E N -0.072 120.154 120.200 0.044 0.000 2.372 173 E HA 0.484 4.834 4.350 0.000 0.000 0.279 173 E C -3.009 173.610 176.600 0.031 0.000 0.946 173 E CA -2.714 53.708 56.400 0.037 0.000 0.769 173 E CB 1.276 30.993 29.700 0.029 0.000 1.230 173 E HN -0.305 nan 8.360 nan 0.000 0.442 174 P HA -0.148 nan 4.420 nan 0.000 0.262 174 P C -0.700 176.606 177.300 0.010 0.000 1.151 174 P CA 0.208 63.315 63.100 0.012 0.000 0.757 174 P CB 0.336 32.041 31.700 0.008 0.000 0.754 175 V N 5.377 125.290 119.914 -0.001 0.000 2.509 175 V HA 0.194 4.314 4.120 0.000 0.000 0.284 175 V C 0.277 176.372 176.094 0.002 0.000 1.047 175 V CA -0.188 62.113 62.300 0.001 0.000 0.952 175 V CB 1.263 33.080 31.823 -0.011 0.000 0.988 175 V HN 0.317 nan 8.190 nan 0.000 0.469 176 L N 5.816 127.055 121.223 0.027 0.000 2.316 176 L HA 0.541 4.881 4.340 0.000 0.000 0.280 176 L C -0.276 176.645 176.870 0.086 0.000 1.006 176 L CA -0.509 54.363 54.840 0.054 0.000 0.836 176 L CB 1.343 43.441 42.059 0.066 0.000 1.221 176 L HN 0.523 nan 8.230 nan 0.000 0.418 177 K N 3.956 124.415 120.400 0.098 0.000 2.281 177 K HA 0.299 4.619 4.320 0.000 0.000 0.272 177 K C -0.830 175.912 176.600 0.236 0.000 1.048 177 K CA -0.220 56.151 56.287 0.141 0.000 0.898 177 K CB 0.173 32.731 32.500 0.097 0.000 1.128 177 K HN 0.571 nan 8.250 nan 0.000 0.460 178 H N 3.830 122.994 119.070 0.157 0.000 2.473 178 H HA 0.307 4.863 4.556 0.000 0.000 0.327 178 H C -1.436 174.052 175.328 0.266 0.000 1.105 178 H CA -0.474 55.688 56.048 0.191 0.000 1.280 178 H CB 0.717 30.544 29.762 0.107 0.000 1.450 178 H HN 0.746 nan 8.280 nan 0.000 0.492 179 W N 5.516 126.555 121.300 -0.435 0.000 3.022 179 W HA 0.392 5.052 4.660 0.000 0.000 0.335 179 W C -1.838 174.463 176.519 -0.362 0.000 1.133 179 W CA -0.557 56.633 57.345 -0.258 0.000 1.219 179 W CB 1.270 30.688 29.460 -0.069 0.000 1.409 179 W HN 0.675 nan 8.180 nan 0.000 0.507 180 E N 6.330 125.527 120.200 -1.672 0.000 2.380 180 E HA 0.219 4.570 4.350 0.000 0.000 0.281 180 E C -2.092 173.690 176.600 -1.365 0.000 0.999 180 E CA -1.544 53.972 56.400 -1.474 0.000 0.800 180 E CB 2.769 32.114 29.700 -0.591 0.000 1.228 180 E HN 0.250 nan 8.360 nan 0.000 0.436 181 P HA -0.067 nan 4.420 nan 0.000 0.222 181 P C -0.213 176.965 177.300 -0.204 0.000 1.147 181 P CA 0.965 63.856 63.100 -0.349 0.000 0.790 181 P CB 0.562 32.208 31.700 -0.089 0.000 0.780 182 E N 0.000 120.068 120.200 -0.220 0.000 2.725 182 E HA 0.000 4.350 4.350 0.000 0.000 0.291 182 E CA 0.000 56.331 56.400 -0.116 0.000 0.976 182 E CB 0.000 29.651 29.700 -0.081 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440