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_G 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 0.000 176.101 176.117 -0.027 0.000 1.063 1 I CA 0.000 61.282 61.300 -0.031 0.000 1.566 1 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 2 E N 1.908 122.092 120.200 -0.026 0.000 3.437 2 E HA 0.142 4.492 4.350 0.000 0.000 0.262 2 E C -0.030 176.558 176.600 -0.019 0.000 0.837 2 E CA 1.257 57.643 56.400 -0.024 0.000 0.999 2 E CB -0.497 29.193 29.700 -0.016 0.000 0.798 2 E HN 0.836 nan 8.360 nan 0.000 0.535 3 A N 4.023 126.825 122.820 -0.031 0.000 2.572 3 A HA 0.247 4.567 4.320 0.000 0.000 0.303 3 A C 0.230 177.778 177.584 -0.059 0.000 1.059 3 A CA -0.815 51.208 52.037 -0.023 0.000 0.788 3 A CB 0.987 19.987 19.000 0.000 0.000 1.282 3 A HN 0.241 nan 8.150 nan 0.000 0.397 4 D N 1.422 121.781 120.400 -0.069 0.000 2.062 4 D HA -0.070 4.570 4.640 0.000 0.000 0.249 4 D C 0.326 176.474 176.300 -0.254 0.000 1.114 4 D CA 1.409 55.295 54.000 -0.190 0.000 0.990 4 D CB -0.437 40.251 40.800 -0.187 0.000 1.442 4 D HN 0.707 nan 8.370 nan 0.000 0.533 5 H N -0.533 118.550 119.070 0.021 0.000 2.582 5 H HA 0.398 4.955 4.556 0.000 0.000 0.345 5 H C -0.369 174.980 175.328 0.034 0.000 1.104 5 H CA -0.296 55.754 56.048 0.002 0.000 1.390 5 H CB 1.665 31.545 29.762 0.197 0.000 1.461 5 H HN -0.087 nan 8.280 nan 0.000 0.551 6 V N 2.195 122.129 119.914 0.035 0.000 2.525 6 V HA 0.518 4.638 4.120 0.000 0.000 0.299 6 V C -0.181 176.000 176.094 0.146 0.000 1.034 6 V CA -0.514 61.822 62.300 0.060 0.000 0.863 6 V CB 1.672 33.463 31.823 -0.053 0.000 0.999 6 V HN 0.911 nan 8.190 nan 0.000 0.423 7 G N 3.917 112.851 108.800 0.222 0.000 2.415 7 G HA2 0.542 4.502 3.960 0.000 0.000 0.317 7 G HA3 0.542 4.502 3.960 0.000 0.000 0.317 7 G C -0.269 174.219 174.900 -0.686 0.000 1.152 7 G CA -0.336 44.734 45.100 -0.049 0.000 0.956 7 G HN 0.734 nan 8.290 nan 0.000 0.458 8 T N 2.492 116.541 114.554 -0.841 0.000 2.743 8 T HA 0.515 4.865 4.350 0.000 0.000 0.292 8 T C -0.914 173.118 174.700 -1.113 0.000 0.972 8 T CA -0.019 61.665 62.100 -0.693 0.000 0.967 8 T CB 0.492 69.142 68.868 -0.363 0.000 0.926 8 T HN 0.416 nan 8.240 nan 0.000 0.459 9 Y N -0.296 119.694 120.300 -0.517 0.000 2.605 9 Y HA 0.581 5.131 4.550 0.000 0.000 0.343 9 Y C 1.232 176.618 175.900 -0.856 0.000 1.036 9 Y CA -1.186 56.210 58.100 -1.172 0.000 1.065 9 Y CB 1.335 39.100 38.460 -1.159 0.000 1.288 9 Y HN 0.766 nan 8.280 nan 0.000 0.481 10 G N 1.046 109.321 108.800 -0.873 0.000 2.233 10 G HA2 -0.306 3.654 3.960 0.000 0.000 0.270 10 G HA3 -0.306 3.654 3.960 0.000 0.000 0.270 10 G C -0.073 174.671 174.900 -0.260 0.000 1.011 10 G CA 0.207 45.214 45.100 -0.155 0.000 0.762 10 G HN 0.570 nan 8.290 nan 0.000 0.511 11 I N 1.220 121.547 120.570 -0.406 0.000 2.769 11 I HA 0.136 4.306 4.170 0.000 0.000 0.285 11 I C 0.403 176.407 176.117 -0.188 0.000 1.173 11 I CA 0.656 61.818 61.300 -0.231 0.000 1.389 11 I CB 0.271 38.143 38.000 -0.214 0.000 1.404 11 I HN 0.070 nan 8.210 nan 0.000 0.544 12 S N 6.002 121.713 115.700 0.019 0.000 2.566 12 S HA 0.535 5.005 4.470 0.000 0.000 0.324 12 S C -0.218 174.485 174.600 0.172 0.000 1.081 12 S CA -0.635 57.661 58.200 0.160 0.000 1.105 12 S CB 1.739 65.098 63.200 0.265 0.000 0.981 12 S HN 0.329 nan 8.310 nan 0.000 0.464 13 V N 4.180 124.206 119.914 0.186 0.000 2.628 13 V HA 0.615 4.735 4.120 0.000 0.000 0.306 13 V C -1.183 175.044 176.094 0.221 0.000 1.045 13 V CA -0.673 61.733 62.300 0.177 0.000 0.905 13 V CB 1.596 33.483 31.823 0.108 0.000 0.997 13 V HN 0.843 nan 8.190 nan 0.000 0.436 14 Y N 2.619 122.932 120.300 0.020 0.000 2.513 14 Y HA 0.552 5.102 4.550 0.000 0.000 0.340 14 Y C -0.633 175.248 175.900 -0.032 0.000 1.055 14 Y CA -0.723 57.379 58.100 0.003 0.000 1.020 14 Y CB 2.272 40.754 38.460 0.037 0.000 1.301 14 Y HN 0.631 nan 8.280 nan 0.000 0.453 15 Q N 3.042 122.482 119.800 -0.601 0.000 2.325 15 Q HA 0.305 4.645 4.340 0.000 0.000 0.270 15 Q C 0.413 176.099 176.000 -0.522 0.000 1.020 15 Q CA -0.423 55.122 55.803 -0.430 0.000 0.785 15 Q CB 2.252 30.794 28.738 -0.328 0.000 1.259 15 Q HN 0.869 nan 8.270 nan 0.000 0.452 16 S N 3.828 119.371 115.700 -0.262 0.000 2.392 16 S HA -0.067 4.403 4.470 0.000 0.000 0.225 16 S C -1.191 173.314 174.600 -0.157 0.000 1.041 16 S CA 1.062 59.173 58.200 -0.148 0.000 1.100 16 S CB -0.585 62.581 63.200 -0.056 0.000 1.029 16 S HN 0.616 nan 8.310 nan 0.000 0.424 17 P HA 0.274 nan 4.420 nan 0.000 0.268 17 P C 0.377 177.603 177.300 -0.123 0.000 1.282 17 P CA 1.040 64.070 63.100 -0.116 0.000 0.880 17 P CB 0.050 31.677 31.700 -0.123 0.000 0.971 18 G N 3.608 112.341 108.800 -0.110 0.000 2.192 18 G HA2 -0.205 3.755 3.960 0.000 0.000 0.193 18 G HA3 -0.205 3.755 3.960 0.000 0.000 0.193 18 G C 0.247 175.072 174.900 -0.124 0.000 0.999 18 G CA -0.025 45.017 45.100 -0.097 0.000 0.659 18 G HN 0.631 nan 8.290 nan 0.000 0.503 19 D N -0.057 120.227 120.400 -0.193 0.000 2.692 19 D HA -0.203 4.437 4.640 0.000 0.000 0.233 19 D C 0.389 176.584 176.300 -0.175 0.000 1.172 19 D CA 1.329 55.238 54.000 -0.153 0.000 0.636 19 D CB -1.382 39.480 40.800 0.103 0.000 1.028 19 D HN 0.784 nan 8.370 nan 0.000 0.419 20 I N 0.269 120.585 120.570 -0.424 0.000 2.304 20 I HA 0.511 4.681 4.170 0.000 0.000 0.291 20 I C 1.404 177.433 176.117 -0.146 0.000 1.018 20 I CA -0.120 61.047 61.300 -0.221 0.000 1.260 20 I CB 1.737 39.606 38.000 -0.219 0.000 1.390 20 I HN 0.161 nan 8.210 nan 0.000 0.475 21 G N 4.852 113.719 108.800 0.112 0.000 2.519 21 G HA2 0.647 4.607 3.960 0.000 0.000 0.307 21 G HA3 0.647 4.607 3.960 0.000 0.000 0.307 21 G C -1.604 173.399 174.900 0.171 0.000 1.266 21 G CA -0.433 44.819 45.100 0.253 0.000 0.970 21 G HN 0.542 nan 8.290 nan 0.000 0.481 22 Q N -0.049 119.862 119.800 0.186 0.000 2.268 22 Q HA 0.445 4.785 4.340 0.000 0.000 0.266 22 Q C -2.349 173.787 176.000 0.227 0.000 1.006 22 Q CA -0.846 55.063 55.803 0.177 0.000 0.824 22 Q CB 2.556 31.351 28.738 0.095 0.000 1.306 22 Q HN 0.624 nan 8.270 nan 0.000 0.424 23 Y N 3.112 123.508 120.300 0.160 0.000 2.326 23 Y HA 0.578 5.129 4.550 0.000 0.000 0.331 23 Y C -1.045 174.932 175.900 0.130 0.000 0.962 23 Y CA -0.098 58.099 58.100 0.161 0.000 1.167 23 Y CB 1.571 40.148 38.460 0.195 0.000 1.148 23 Y HN 0.649 nan 8.280 nan 0.000 0.463 24 T N 2.415 116.699 114.554 -0.449 0.000 2.896 24 T HA 0.632 4.983 4.350 0.000 0.000 0.297 24 T C -1.596 172.879 174.700 -0.376 0.000 1.108 24 T CA -0.660 61.225 62.100 -0.357 0.000 1.004 24 T CB 1.459 70.190 68.868 -0.229 0.000 1.159 24 T HN 0.283 nan 8.240 nan 0.000 0.499 25 F N 0.854 120.328 119.950 -0.793 0.000 2.493 25 F HA 0.632 5.159 4.527 0.000 0.000 0.329 25 F C 0.397 175.946 175.800 -0.417 0.000 1.126 25 F CA -0.948 56.672 58.000 -0.634 0.000 0.937 25 F CB 2.128 40.578 39.000 -0.916 0.000 1.146 25 F HN 0.723 nan 8.300 nan 0.000 0.442 26 E N 2.587 122.647 120.200 -0.233 0.000 2.336 26 E HA 0.550 4.901 4.350 0.000 0.000 0.267 26 E C -1.829 174.779 176.600 0.014 0.000 0.906 26 E CA -0.956 55.392 56.400 -0.085 0.000 0.781 26 E CB 3.091 32.728 29.700 -0.104 0.000 1.261 26 E HN 0.345 nan 8.360 nan 0.000 0.436 27 F N 1.934 121.874 119.950 -0.017 0.000 2.607 27 F HA 0.190 4.717 4.527 0.000 0.000 0.322 27 F C -0.964 174.895 175.800 0.098 0.000 1.176 27 F CA -0.972 57.043 58.000 0.026 0.000 0.977 27 F CB 1.028 40.117 39.000 0.149 0.000 1.242 27 F HN 0.436 nan 8.300 nan 0.000 0.465 28 D N 4.613 124.730 120.400 -0.472 0.000 2.686 28 D HA -0.183 4.457 4.640 0.000 0.000 0.235 28 D C 1.259 177.505 176.300 -0.090 0.000 1.160 28 D CA 1.789 55.574 54.000 -0.357 0.000 0.645 28 D CB -0.920 39.582 40.800 -0.497 0.000 1.039 28 D HN 1.322 nan 8.370 nan 0.000 0.423 29 G N -0.136 108.670 108.800 0.010 0.000 2.184 29 G HA2 -0.288 3.672 3.960 0.000 0.000 0.264 29 G HA3 -0.288 3.672 3.960 0.000 0.000 0.264 29 G C -0.151 174.921 174.900 0.286 0.000 0.975 29 G CA 0.530 45.714 45.100 0.139 0.000 0.642 29 G HN 0.506 nan 8.290 nan 0.000 0.536 30 D N 0.279 120.840 120.400 0.268 0.000 2.362 30 D HA 0.352 4.992 4.640 0.000 0.000 0.247 30 D C -0.151 176.349 176.300 0.334 0.000 1.050 30 D CA -0.459 53.759 54.000 0.363 0.000 0.839 30 D CB 1.481 42.438 40.800 0.262 0.000 1.283 30 D HN 0.353 nan 8.370 nan 0.000 0.477 31 E N 2.617 123.017 120.200 0.333 0.000 2.166 31 E HA 0.062 4.412 4.350 0.000 0.000 0.279 31 E C 0.853 177.569 176.600 0.193 0.000 1.095 31 E CA -0.252 56.218 56.400 0.118 0.000 0.888 31 E CB 0.659 30.349 29.700 -0.017 0.000 1.041 31 E HN 0.428 nan 8.360 nan 0.000 0.414 32 L N 5.439 126.764 121.223 0.169 0.000 2.109 32 L HA 0.012 4.352 4.340 0.000 0.000 0.207 32 L C 0.433 177.469 176.870 0.277 0.000 1.086 32 L CA 0.829 55.870 54.840 0.335 0.000 0.760 32 L CB -0.237 42.016 42.059 0.323 0.000 0.910 32 L HN 0.586 nan 8.230 nan 0.000 0.437 33 F N -2.995 116.913 119.950 -0.069 0.000 3.069 33 F HA 0.401 4.928 4.527 0.000 0.000 0.333 33 F C -1.490 174.271 175.800 -0.065 0.000 1.111 33 F CA -2.200 55.684 58.000 -0.194 0.000 0.868 33 F CB 0.452 38.921 39.000 -0.884 0.000 1.409 33 F HN -0.075 nan 8.300 nan 0.000 0.450 34 Y N -0.266 120.136 120.300 0.169 0.000 2.553 34 Y HA 0.838 5.388 4.550 0.000 0.000 0.347 34 Y C -1.981 174.094 175.900 0.291 0.000 1.019 34 Y CA -1.959 56.210 58.100 0.115 0.000 1.032 34 Y CB 1.546 40.034 38.460 0.047 0.000 1.284 34 Y HN 0.595 nan 8.280 nan 0.000 0.466 35 V N 3.361 123.495 119.914 0.367 0.000 2.350 35 V HA 0.145 4.265 4.120 0.000 0.000 0.276 35 V C -0.119 176.116 176.094 0.236 0.000 1.028 35 V CA -0.696 61.739 62.300 0.224 0.000 0.860 35 V CB 1.003 33.034 31.823 0.346 0.000 0.990 35 V HN 0.890 nan 8.190 nan 0.000 0.453 36 D N 3.889 124.335 120.400 0.078 0.000 2.417 36 D HA 0.090 4.730 4.640 0.000 0.000 0.250 36 D C 0.872 177.260 176.300 0.147 0.000 1.166 36 D CA 0.067 54.180 54.000 0.188 0.000 0.881 36 D CB 1.398 42.268 40.800 0.117 0.000 1.164 36 D HN 0.459 nan 8.370 nan 0.000 0.467 37 L N 3.063 124.387 121.223 0.168 0.000 2.270 37 L HA -0.049 4.291 4.340 0.000 0.000 0.210 37 L C 1.875 178.799 176.870 0.090 0.000 1.104 37 L CA 0.374 55.289 54.840 0.126 0.000 0.804 37 L CB -0.195 41.951 42.059 0.146 0.000 0.937 37 L HN 0.447 nan 8.230 nan 0.000 0.450 38 D N 0.615 121.072 120.400 0.094 0.000 2.107 38 D HA -0.197 4.443 4.640 0.000 0.000 0.204 38 D C 2.076 178.409 176.300 0.055 0.000 0.978 38 D CA 1.212 55.254 54.000 0.071 0.000 0.852 38 D CB 0.211 41.055 40.800 0.073 0.000 1.008 38 D HN -0.188 nan 8.370 nan 0.000 0.458 39 K N 0.401 120.838 120.400 0.060 0.000 2.280 39 K HA -0.040 4.281 4.320 0.000 0.000 0.202 39 K C -0.229 176.387 176.600 0.028 0.000 1.047 39 K CA 0.611 56.923 56.287 0.043 0.000 0.942 39 K CB -0.048 32.479 32.500 0.046 0.000 0.739 39 K HN 0.176 nan 8.250 nan 0.000 0.457 40 K N 1.068 121.489 120.400 0.034 0.000 3.585 40 K HA -0.209 4.111 4.320 0.000 0.000 0.275 40 K C -1.105 175.493 176.600 -0.003 0.000 1.026 40 K CA 1.051 57.348 56.287 0.017 0.000 0.800 40 K CB -1.850 30.653 32.500 0.005 0.000 1.401 40 K HN 0.611 nan 8.250 nan 0.000 0.453 41 E N -1.129 119.067 120.200 -0.007 0.000 2.372 41 E HA 0.320 4.670 4.350 0.000 0.000 0.279 41 E C -1.049 175.499 176.600 -0.086 0.000 0.946 41 E CA -1.096 55.282 56.400 -0.037 0.000 0.769 41 E CB 1.517 31.200 29.700 -0.030 0.000 1.230 41 E HN 0.013 nan 8.360 nan 0.000 0.442 42 T N 1.738 116.224 114.554 -0.114 0.000 2.834 42 T HA 0.262 4.612 4.350 0.000 0.000 0.298 42 T C -0.282 174.252 174.700 -0.278 0.000 0.966 42 T CA -0.218 61.724 62.100 -0.264 0.000 1.141 42 T CB 0.591 69.173 68.868 -0.476 0.000 0.905 42 T HN 0.307 nan 8.240 nan 0.000 0.535 43 V N 4.557 124.214 119.914 -0.427 0.000 2.378 43 V HA 0.361 4.481 4.120 0.000 0.000 0.288 43 V C -0.615 175.406 176.094 -0.121 0.000 1.016 43 V CA -1.128 60.970 62.300 -0.336 0.000 0.840 43 V CB 0.909 32.259 31.823 -0.787 0.000 0.994 43 V HN 0.843 nan 8.190 nan 0.000 0.431 44 W N 4.029 125.347 121.300 0.031 0.000 2.375 44 W HA 0.463 5.123 4.660 0.000 0.000 0.336 44 W C 1.294 177.925 176.519 0.187 0.000 1.160 44 W CA -0.525 56.929 57.345 0.183 0.000 1.266 44 W CB 1.245 30.788 29.460 0.139 0.000 1.195 44 W HN 0.472 nan 8.180 nan 0.000 0.599 45 M N 1.213 121.093 119.600 0.467 0.000 2.357 45 M HA 0.112 4.592 4.480 0.000 0.000 0.266 45 M C -0.084 176.306 176.300 0.152 0.000 1.095 45 M CA 1.094 56.568 55.300 0.290 0.000 1.156 45 M CB 0.119 32.873 32.600 0.258 0.000 1.365 45 M HN 0.172 nan 8.290 nan 0.000 0.447 46 L N 2.221 123.529 121.223 0.142 0.000 2.272 46 L HA 0.309 4.650 4.340 0.000 0.000 0.284 46 L C -1.680 175.241 176.870 0.085 0.000 1.045 46 L CA -1.958 52.855 54.840 -0.045 0.000 0.842 46 L CB 0.744 42.481 42.059 -0.536 0.000 1.224 46 L HN 0.015 nan 8.230 nan 0.000 0.430 47 P HA -0.219 nan 4.420 nan 0.000 0.217 47 P C 0.978 178.262 177.300 -0.027 0.000 1.148 47 P CA 1.220 64.333 63.100 0.022 0.000 0.828 47 P CB 0.254 31.963 31.700 0.015 0.000 0.783 48 E N -0.391 119.826 120.200 0.028 0.000 2.085 48 E HA -0.203 4.147 4.350 0.000 0.000 0.194 48 E C 1.964 178.596 176.600 0.053 0.000 0.994 48 E CA 1.100 57.532 56.400 0.053 0.000 0.801 48 E CB -1.368 28.408 29.700 0.127 0.000 0.743 48 E HN 0.149 nan 8.360 nan 0.000 0.453 49 F N 2.143 121.964 119.950 -0.216 0.000 2.095 49 F HA -0.020 4.507 4.527 0.000 0.000 0.298 49 F C 2.765 177.996 175.800 -0.947 0.000 1.104 49 F CA 1.304 59.072 58.000 -0.387 0.000 1.232 49 F CB -1.256 37.668 39.000 -0.127 0.000 0.987 49 F HN 0.192 nan 8.300 nan 0.000 0.475 50 G N -1.028 107.202 108.800 -0.950 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 1.524 176.029 174.900 -0.658 0.000 1.130 50 G CA 0.482 44.733 45.100 -1.415 0.000 0.760 50 G HN 0.254 nan 8.290 nan 0.000 0.557 51 Q N -0.427 119.144 119.800 -0.381 0.000 2.435 51 Q HA 0.192 4.532 4.340 0.000 0.000 0.207 51 Q C 2.274 178.143 176.000 -0.218 0.000 0.956 51 Q CA 0.493 56.158 55.803 -0.229 0.000 0.917 51 Q CB 0.226 28.880 28.738 -0.140 0.000 0.997 51 Q HN 0.547 nan 8.270 nan 0.000 0.497 52 L N -1.609 119.438 121.223 -0.293 0.000 2.672 52 L HA 0.391 4.732 4.340 0.000 0.000 0.236 52 L C 0.612 177.345 176.870 -0.228 0.000 1.092 52 L CA -0.073 54.627 54.840 -0.234 0.000 0.887 52 L CB 0.543 42.459 42.059 -0.239 0.000 1.168 52 L HN -0.133 nan 8.230 nan 0.000 0.502 53 A N -0.161 122.465 122.820 -0.324 0.000 2.556 53 A HA 0.814 5.134 4.320 0.000 0.000 0.294 53 A C -0.601 176.984 177.584 0.002 0.000 1.091 53 A CA -0.298 51.661 52.037 -0.131 0.000 0.704 53 A CB 1.677 20.667 19.000 -0.017 0.000 1.300 53 A HN 0.042 nan 8.150 nan 0.000 0.406 54 S N -0.417 115.416 115.700 0.222 0.000 2.618 54 S HA 0.879 5.349 4.470 0.000 0.000 0.277 54 S C -1.181 173.581 174.600 0.269 0.000 1.138 54 S CA -0.596 57.767 58.200 0.273 0.000 0.844 54 S CB 1.619 64.870 63.200 0.086 0.000 1.127 54 S HN 1.613 nan 8.310 nan 0.000 0.474 55 F N 1.339 121.226 119.950 -0.104 0.000 2.588 55 F HA 0.442 4.969 4.527 0.000 0.000 0.314 55 F C -1.319 174.365 175.800 -0.194 0.000 1.134 55 F CA -0.654 57.206 58.000 -0.234 0.000 0.961 55 F CB 1.693 40.332 39.000 -0.602 0.000 1.239 55 F HN 0.770 nan 8.300 nan 0.000 0.448 56 D N 7.665 127.591 120.400 -0.790 0.000 2.346 56 D HA 0.265 4.905 4.640 0.000 0.000 0.260 56 D C -1.914 174.023 176.300 -0.605 0.000 1.252 56 D CA -2.123 51.541 54.000 -0.561 0.000 0.895 56 D CB 1.701 42.233 40.800 -0.447 0.000 1.097 56 D HN 0.255 nan 8.370 nan 0.000 0.489 57 P HA -0.191 nan 4.420 nan 0.000 0.219 57 P C 1.039 178.255 177.300 -0.140 0.000 1.146 57 P CA 1.217 64.253 63.100 -0.107 0.000 0.808 57 P CB 0.147 31.808 31.700 -0.065 0.000 0.779 58 Q N -0.740 118.950 119.800 -0.182 0.000 2.291 58 Q HA -0.038 4.303 4.340 0.000 0.000 0.205 58 Q C 2.140 178.028 176.000 -0.186 0.000 0.970 58 Q CA 2.017 57.729 55.803 -0.152 0.000 0.876 58 Q CB -1.976 26.684 28.738 -0.130 0.000 0.935 58 Q HN 0.163 nan 8.270 nan 0.000 0.455 59 G N 0.686 109.322 108.800 -0.272 0.000 2.418 59 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 59 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 59 G C 1.420 176.145 174.900 -0.292 0.000 1.158 59 G CA 0.521 45.480 45.100 -0.235 0.000 0.771 59 G HN 0.550 nan 8.290 nan 0.000 0.545 60 G N 0.784 109.310 108.800 -0.457 0.000 2.404 60 G HA2 -0.101 3.860 3.960 0.000 0.000 0.215 60 G HA3 -0.101 3.860 3.960 0.000 0.000 0.215 60 G C 1.815 176.460 174.900 -0.425 0.000 1.174 60 G CA 0.624 45.072 45.100 -1.086 0.000 0.780 60 G HN 0.404 nan 8.290 nan 0.000 0.537 61 L N -0.048 121.058 121.223 -0.195 0.000 2.042 61 L HA -0.177 4.163 4.340 0.000 0.000 0.210 61 L C 3.006 179.824 176.870 -0.087 0.000 1.076 61 L CA 1.603 56.391 54.840 -0.087 0.000 0.749 61 L CB -0.430 41.593 42.059 -0.061 0.000 0.893 61 L HN 0.313 nan 8.230 nan 0.000 0.432 62 Q N 0.084 119.819 119.800 -0.108 0.000 2.135 62 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 62 Q C 1.853 177.825 176.000 -0.046 0.000 0.981 62 Q CA 2.047 57.805 55.803 -0.077 0.000 0.856 62 Q CB 0.038 28.727 28.738 -0.081 0.000 0.902 62 Q HN 0.417 nan 8.270 nan 0.000 0.425 63 N N -0.591 118.084 118.700 -0.042 0.000 2.376 63 N HA -0.037 4.703 4.740 0.000 0.000 0.177 63 N C 1.420 176.970 175.510 0.066 0.000 1.024 63 N CA 0.441 53.527 53.050 0.060 0.000 0.893 63 N CB 0.161 38.768 38.487 0.201 0.000 0.980 63 N HN 0.203 nan 8.380 nan 0.000 0.439 64 I N 0.838 121.427 120.570 0.031 0.000 2.226 64 I HA -0.149 4.021 4.170 0.000 0.000 0.245 64 I C 2.213 178.242 176.117 -0.145 0.000 1.100 64 I CA 0.837 62.131 61.300 -0.011 0.000 1.374 64 I CB -1.622 36.381 38.000 0.005 0.000 1.057 64 I HN 0.092 nan 8.210 nan 0.000 0.413 65 A N 0.852 123.607 122.820 -0.107 0.000 1.892 65 A HA -0.176 4.144 4.320 0.000 0.000 0.218 65 A C 2.549 180.088 177.584 -0.075 0.000 1.188 65 A CA 2.263 54.231 52.037 -0.114 0.000 0.631 65 A CB -1.018 17.936 19.000 -0.077 0.000 0.822 65 A HN 0.255 nan 8.150 nan 0.000 0.447 66 V N -0.390 119.505 119.914 -0.031 0.000 2.237 66 V HA -0.248 3.873 4.120 0.000 0.000 0.245 66 V C 2.550 178.672 176.094 0.047 0.000 1.046 66 V CA 2.020 64.332 62.300 0.019 0.000 1.007 66 V CB -1.150 30.695 31.823 0.036 0.000 0.638 66 V HN 0.363 nan 8.190 nan 0.000 0.445 67 V N 0.099 120.026 119.914 0.022 0.000 2.324 67 V HA -0.356 3.764 4.120 0.000 0.000 0.250 67 V C 2.454 178.533 176.094 -0.025 0.000 1.060 67 V CA 2.575 64.897 62.300 0.038 0.000 1.042 67 V CB -0.794 31.076 31.823 0.079 0.000 0.650 67 V HN 0.575 nan 8.190 nan 0.000 0.450 68 K N -0.591 119.653 120.400 -0.261 0.000 2.032 68 K HA -0.277 4.043 4.320 0.000 0.000 0.209 68 K C 2.235 178.800 176.600 -0.057 0.000 1.048 68 K CA 2.141 58.148 56.287 -0.465 0.000 0.927 68 K CB -0.311 31.711 32.500 -0.798 0.000 0.712 68 K HN 0.651 nan 8.250 nan 0.000 0.441 69 H N 0.676 119.686 119.070 -0.100 0.000 2.253 69 H HA -0.099 4.457 4.556 0.000 0.000 0.296 69 H C 1.682 177.011 175.328 0.001 0.000 1.067 69 H CA 2.602 58.630 56.048 -0.033 0.000 1.245 69 H CB -0.415 29.329 29.762 -0.031 0.000 1.364 69 H HN 0.300 nan 8.280 nan 0.000 0.494 70 N N 0.077 118.826 118.700 0.083 0.000 2.144 70 N HA -0.189 4.551 4.740 0.000 0.000 0.195 70 N C 1.829 177.336 175.510 -0.005 0.000 1.006 70 N CA 1.348 54.413 53.050 0.026 0.000 0.880 70 N CB -0.505 38.026 38.487 0.074 0.000 1.018 70 N HN 0.329 nan 8.380 nan 0.000 0.443 71 L N 0.521 121.764 121.223 0.034 0.000 1.988 71 L HA 0.051 4.392 4.340 0.000 0.000 0.207 71 L C 2.169 179.045 176.870 0.009 0.000 1.071 71 L CA 2.152 57.027 54.840 0.058 0.000 0.744 71 L CB -1.413 40.741 42.059 0.159 0.000 0.893 71 L HN 0.205 nan 8.230 nan 0.000 0.433 72 G N -0.446 108.348 108.800 -0.009 0.000 2.574 72 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 72 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 72 G C 1.541 176.398 174.900 -0.071 0.000 1.173 72 G CA 1.926 47.001 45.100 -0.041 0.000 0.772 72 G HN 0.386 nan 8.290 nan 0.000 0.585 73 V N 1.169 121.005 119.914 -0.131 0.000 2.217 73 V HA -0.216 3.905 4.120 0.000 0.000 0.248 73 V C 2.839 178.903 176.094 -0.050 0.000 1.050 73 V CA 1.773 64.007 62.300 -0.110 0.000 1.007 73 V CB -0.792 30.953 31.823 -0.130 0.000 0.639 73 V HN 0.273 nan 8.190 nan 0.000 0.452 74 L N 0.004 121.208 121.223 -0.032 0.000 2.051 74 L HA -0.258 4.082 4.340 0.000 0.000 0.214 74 L C 2.576 179.441 176.870 -0.009 0.000 1.076 74 L CA 2.815 57.648 54.840 -0.012 0.000 0.758 74 L CB -1.926 40.134 42.059 0.002 0.000 0.890 74 L HN 0.552 nan 8.230 nan 0.000 0.433 75 T N -0.060 114.488 114.554 -0.009 0.000 2.580 75 T HA -0.246 4.104 4.350 0.000 0.000 0.265 75 T C 1.854 176.547 174.700 -0.012 0.000 1.063 75 T CA 1.747 63.843 62.100 -0.007 0.000 1.170 75 T CB -0.161 68.703 68.868 -0.007 0.000 0.863 75 T HN 0.355 nan 8.240 nan 0.000 0.418 76 K N 0.981 121.368 120.400 -0.020 0.000 1.980 76 K HA -0.158 4.162 4.320 0.000 0.000 0.223 76 K C 2.376 178.968 176.600 -0.015 0.000 1.052 76 K CA 1.527 57.803 56.287 -0.020 0.000 0.974 76 K CB -0.372 32.111 32.500 -0.028 0.000 0.734 76 K HN 0.160 nan 8.250 nan 0.000 0.447 77 R N 0.989 121.479 120.500 -0.016 0.000 2.372 77 R HA -0.152 4.188 4.340 0.000 0.000 0.254 77 R C 1.075 177.371 176.300 -0.006 0.000 1.202 77 R CA 1.475 57.568 56.100 -0.011 0.000 1.042 77 R CB -0.142 30.151 30.300 -0.011 0.000 0.863 77 R HN 0.119 nan 8.270 nan 0.000 0.488 78 S N 0.126 115.823 115.700 -0.006 0.000 2.741 78 S HA 0.065 4.535 4.470 0.000 0.000 0.247 78 S C 0.008 174.607 174.600 -0.002 0.000 1.050 78 S CA -0.278 57.921 58.200 -0.002 0.000 1.025 78 S CB -0.285 62.917 63.200 0.002 0.000 0.897 78 S HN 0.573 nan 8.310 nan 0.000 0.508 79 N N 1.728 120.426 118.700 -0.004 0.000 2.696 79 N HA -0.208 4.532 4.740 0.000 0.000 0.249 79 N C -0.564 174.943 175.510 -0.006 0.000 1.090 79 N CA 1.068 54.115 53.050 -0.005 0.000 0.716 79 N CB -1.605 36.880 38.487 -0.003 0.000 1.020 79 N HN 0.465 nan 8.380 nan 0.000 0.548 80 S N -1.219 114.477 115.700 -0.007 0.000 3.628 80 S HA -0.157 4.313 4.470 0.000 0.000 0.373 80 S C -0.056 174.541 174.600 -0.006 0.000 0.968 80 S CA 1.155 59.350 58.200 -0.009 0.000 1.215 80 S CB -1.612 61.580 63.200 -0.014 0.000 0.912 80 S HN 0.553 nan 8.310 nan 0.000 0.495 81 T N 3.818 118.372 114.554 0.001 0.000 2.737 81 T HA 0.442 4.792 4.350 0.000 0.000 0.296 81 T C -0.768 173.939 174.700 0.012 0.000 0.922 81 T CA -0.931 61.173 62.100 0.007 0.000 1.079 81 T CB 0.579 69.456 68.868 0.014 0.000 0.892 81 T HN 0.368 nan 8.240 nan 0.000 0.514 82 P HA 0.439 nan 4.420 nan 0.000 0.272 82 P C -0.798 176.527 177.300 0.041 0.000 1.240 82 P CA -0.678 62.427 63.100 0.007 0.000 0.791 82 P CB 0.638 32.332 31.700 -0.010 0.000 0.978 83 A N 1.258 124.108 122.820 0.049 0.000 2.327 83 A HA 0.503 4.823 4.320 0.000 0.000 0.283 83 A C 0.579 178.249 177.584 0.143 0.000 1.127 83 A CA -0.399 51.713 52.037 0.124 0.000 0.810 83 A CB -0.265 18.782 19.000 0.079 0.000 1.066 83 A HN 0.627 nan 8.150 nan 0.000 0.492 84 T N 1.492 116.176 114.554 0.217 0.000 2.794 84 T HA 0.353 4.703 4.350 0.000 0.000 0.296 84 T C 0.163 175.029 174.700 0.277 0.000 0.949 84 T CA -0.789 61.427 62.100 0.192 0.000 1.101 84 T CB 0.110 69.069 68.868 0.152 0.000 0.905 84 T HN 0.561 nan 8.240 nan 0.000 0.516 85 N N 2.258 121.090 118.700 0.220 0.000 2.371 85 N HA 0.301 5.041 4.740 0.000 0.000 0.243 85 N C 0.156 175.825 175.510 0.266 0.000 1.287 85 N CA -0.162 53.052 53.050 0.273 0.000 0.911 85 N CB 0.342 38.972 38.487 0.238 0.000 1.142 85 N HN 0.668 nan 8.380 nan 0.000 0.451 86 E N -0.699 119.675 120.200 0.290 0.000 2.416 86 E HA 0.575 4.926 4.350 0.000 0.000 0.273 86 E C -1.223 175.440 176.600 0.105 0.000 0.935 86 E CA -0.981 55.525 56.400 0.176 0.000 0.784 86 E CB 2.042 31.844 29.700 0.171 0.000 1.301 86 E HN 0.528 nan 8.360 nan 0.000 0.454 87 A N 2.709 125.556 122.820 0.045 0.000 2.260 87 A HA 0.523 4.843 4.320 0.000 0.000 0.312 87 A C -2.218 175.332 177.584 -0.058 0.000 1.321 87 A CA -1.282 50.758 52.037 0.006 0.000 0.928 87 A CB 0.050 19.063 19.000 0.022 0.000 1.158 87 A HN 0.176 nan 8.150 nan 0.000 0.542 88 P HA 0.270 nan 4.420 nan 0.000 0.276 88 P C -0.492 176.743 177.300 -0.108 0.000 1.244 88 P CA -0.157 62.848 63.100 -0.158 0.000 0.801 88 P CB 0.949 32.489 31.700 -0.268 0.000 1.006 89 Q N 0.290 120.019 119.800 -0.117 0.000 2.239 89 Q HA 0.774 5.115 4.340 0.000 0.000 0.193 89 Q C -0.629 175.308 176.000 -0.106 0.000 1.004 89 Q CA -0.916 54.835 55.803 -0.087 0.000 1.040 89 Q CB 0.887 29.583 28.738 -0.071 0.000 1.149 89 Q HN 0.588 nan 8.270 nan 0.000 0.535 90 A N 0.303 123.092 122.820 -0.053 0.000 2.530 90 A HA 0.534 4.854 4.320 0.000 0.000 0.297 90 A C -1.296 176.328 177.584 0.066 0.000 1.059 90 A CA -0.535 51.480 52.037 -0.035 0.000 0.782 90 A CB 1.540 20.512 19.000 -0.048 0.000 1.301 90 A HN 0.425 nan 8.150 nan 0.000 0.394 91 T N 1.958 116.605 114.554 0.154 0.000 2.937 91 T HA 0.582 4.933 4.350 0.000 0.000 0.297 91 T C -0.527 174.376 174.700 0.339 0.000 0.991 91 T CA -0.361 61.901 62.100 0.270 0.000 0.990 91 T CB 1.407 70.483 68.868 0.347 0.000 0.991 91 T HN 0.709 nan 8.240 nan 0.000 0.440 92 V N 4.653 124.735 119.914 0.280 0.000 2.850 92 V HA 0.929 5.049 4.120 0.000 0.000 0.315 92 V C -0.805 175.439 176.094 0.249 0.000 1.064 92 V CA -0.746 61.634 62.300 0.133 0.000 0.979 92 V CB 1.270 33.142 31.823 0.083 0.000 1.039 92 V HN 0.934 nan 8.190 nan 0.000 0.452 93 F N 1.632 121.428 119.950 -0.257 0.000 2.767 93 F HA 0.597 5.125 4.527 0.000 0.000 0.317 93 F C -3.300 172.289 175.800 -0.351 0.000 1.119 93 F CA -2.038 55.800 58.000 -0.270 0.000 0.971 93 F CB 0.951 39.890 39.000 -0.103 0.000 1.251 93 F HN 0.319 nan 8.300 nan 0.000 0.450 94 P HA 0.150 nan 4.420 nan 0.000 0.279 94 P C -0.022 177.277 177.300 -0.002 0.000 1.239 94 P CA -0.280 62.711 63.100 -0.181 0.000 0.789 94 P CB 2.317 34.018 31.700 0.003 0.000 0.933 95 K N 2.591 122.972 120.400 -0.031 0.000 2.020 95 K HA -0.092 4.228 4.320 0.000 0.000 0.212 95 K C 0.854 177.494 176.600 0.068 0.000 1.050 95 K CA 1.614 57.926 56.287 0.043 0.000 0.929 95 K CB -0.097 32.420 32.500 0.029 0.000 0.714 95 K HN 0.680 nan 8.250 nan 0.000 0.443 96 S N 0.046 115.773 115.700 0.045 0.000 2.715 96 S HA 0.493 4.963 4.470 0.000 0.000 0.307 96 S C -2.816 171.825 174.600 0.069 0.000 1.119 96 S CA -1.734 56.494 58.200 0.047 0.000 0.937 96 S CB 1.829 65.040 63.200 0.019 0.000 1.150 96 S HN 0.084 nan 8.310 nan 0.000 0.521 97 P HA 0.100 nan 4.420 nan 0.000 0.267 97 P C -0.423 176.933 177.300 0.094 0.000 1.200 97 P CA -0.178 62.975 63.100 0.089 0.000 0.772 97 P CB 0.231 31.969 31.700 0.063 0.000 0.855 98 V N 4.323 124.326 119.914 0.148 0.000 2.529 98 V HA -0.011 4.109 4.120 0.000 0.000 0.292 98 V C 0.720 176.863 176.094 0.082 0.000 1.028 98 V CA 0.688 63.084 62.300 0.159 0.000 1.074 98 V CB -0.196 31.774 31.823 0.245 0.000 0.958 98 V HN 0.378 nan 8.190 nan 0.000 0.481 99 L N 6.302 127.548 121.223 0.038 0.000 2.563 99 L HA 0.442 4.782 4.340 0.000 0.000 0.259 99 L C -0.203 176.660 176.870 -0.011 0.000 1.034 99 L CA -0.021 54.826 54.840 0.012 0.000 0.899 99 L CB 1.360 43.417 42.059 -0.003 0.000 1.159 99 L HN 0.506 nan 8.230 nan 0.000 0.456 100 L N 3.456 124.684 121.223 0.008 0.000 2.714 100 L HA -0.025 4.315 4.340 0.000 0.000 0.301 100 L C 1.647 178.503 176.870 -0.023 0.000 1.248 100 L CA 1.533 56.373 54.840 0.001 0.000 0.885 100 L CB -0.249 41.819 42.059 0.014 0.000 1.143 100 L HN 0.920 nan 8.230 nan 0.000 0.500 101 G N 1.697 110.476 108.800 -0.034 0.000 2.377 101 G HA2 -0.348 3.613 3.960 0.000 0.000 0.250 101 G HA3 -0.348 3.613 3.960 0.000 0.000 0.250 101 G C 0.325 175.185 174.900 -0.066 0.000 1.039 101 G CA 0.464 45.540 45.100 -0.040 0.000 0.625 101 G HN 0.604 nan 8.290 nan 0.000 0.526 102 Q N 2.095 121.848 119.800 -0.079 0.000 2.279 102 Q HA 0.556 4.896 4.340 0.000 0.000 0.256 102 Q C -2.261 173.646 176.000 -0.155 0.000 0.937 102 Q CA -2.134 53.615 55.803 -0.090 0.000 0.933 102 Q CB 0.955 29.654 28.738 -0.066 0.000 1.189 102 Q HN 0.268 nan 8.270 nan 0.000 0.417 103 P HA -0.047 nan 4.420 nan 0.000 0.261 103 P C -0.845 176.313 177.300 -0.235 0.000 1.173 103 P CA 0.423 63.405 63.100 -0.196 0.000 0.760 103 P CB 0.506 32.134 31.700 -0.120 0.000 0.783 104 N N 1.147 119.617 118.700 -0.383 0.000 2.610 104 N HA 0.385 5.125 4.740 0.000 0.000 0.264 104 N C -1.493 173.917 175.510 -0.167 0.000 1.348 104 N CA -0.402 52.469 53.050 -0.299 0.000 0.819 104 N CB 1.913 40.200 38.487 -0.334 0.000 1.521 104 N HN 0.068 nan 8.380 nan 0.000 0.497 105 T N 1.454 116.012 114.554 0.006 0.000 2.792 105 T HA 0.399 4.749 4.350 0.000 0.000 0.280 105 T C -0.344 174.334 174.700 -0.037 0.000 0.990 105 T CA -0.428 61.708 62.100 0.060 0.000 0.960 105 T CB 1.253 70.145 68.868 0.041 0.000 0.939 105 T HN 0.292 nan 8.240 nan 0.000 0.439 106 L N 4.569 125.611 121.223 -0.303 0.000 2.276 106 L HA 0.569 4.909 4.340 0.000 0.000 0.286 106 L C -0.796 175.753 176.870 -0.535 0.000 1.061 106 L CA -0.334 54.038 54.840 -0.780 0.000 0.807 106 L CB 0.256 41.347 42.059 -1.614 0.000 1.177 106 L HN 0.607 nan 8.230 nan 0.000 0.429 107 I N 4.459 124.665 120.570 -0.607 0.000 2.377 107 I HA 0.273 4.443 4.170 0.000 0.000 0.293 107 I C -0.621 175.192 176.117 -0.506 0.000 0.987 107 I CA -0.459 60.459 61.300 -0.638 0.000 1.185 107 I CB 1.604 38.954 38.000 -1.083 0.000 1.341 107 I HN 0.544 nan 8.210 nan 0.000 0.455 108 c N 7.601 126.048 118.600 -0.255 0.000 2.301 108 c HA 0.421 4.991 4.570 0.000 0.000 0.313 108 c C -0.277 173.713 174.090 -0.167 0.000 1.121 108 c CA -0.707 55.484 56.329 -0.231 0.000 1.507 108 c CB -0.803 41.362 42.510 -0.574 0.000 1.975 108 c HN 0.616 nan 8.230 nan 0.000 0.425 109 F N 6.718 126.582 119.950 -0.144 0.000 2.424 109 F HA 0.603 5.130 4.527 0.000 0.000 0.356 109 F C -0.268 175.497 175.800 -0.058 0.000 1.110 109 F CA -0.203 57.763 58.000 -0.056 0.000 1.161 109 F CB 0.906 39.999 39.000 0.154 0.000 1.115 109 F HN 0.368 nan 8.300 nan 0.000 0.507 110 V N 6.168 125.741 119.914 -0.568 0.000 2.448 110 V HA 0.379 4.499 4.120 0.000 0.000 0.295 110 V C -0.543 175.162 176.094 -0.647 0.000 1.025 110 V CA -0.734 61.263 62.300 -0.506 0.000 0.859 110 V CB 1.367 33.017 31.823 -0.288 0.000 0.988 110 V HN 0.660 nan 8.190 nan 0.000 0.431 111 D N 2.927 122.992 120.400 -0.558 0.000 2.423 111 D HA 0.379 5.019 4.640 0.000 0.000 0.235 111 D C 0.204 176.424 176.300 -0.135 0.000 1.011 111 D CA -0.603 53.190 54.000 -0.345 0.000 0.963 111 D CB 1.720 42.282 40.800 -0.397 0.000 1.349 111 D HN 0.619 nan 8.370 nan 0.000 0.508 112 N N 0.383 119.070 118.700 -0.022 0.000 2.756 112 N HA -0.171 4.569 4.740 0.000 0.000 0.248 112 N C -1.143 174.365 175.510 -0.003 0.000 1.062 112 N CA 0.375 53.423 53.050 -0.004 0.000 0.696 112 N CB -1.279 37.182 38.487 -0.042 0.000 0.946 112 N HN 0.350 nan 8.380 nan 0.000 0.548 113 I N 0.443 121.055 120.570 0.070 0.000 2.353 113 I HA 0.520 4.690 4.170 0.000 0.000 0.293 113 I C -0.160 176.104 176.117 0.244 0.000 0.992 113 I CA -0.525 60.771 61.300 -0.007 0.000 1.268 113 I CB 0.806 38.845 38.000 0.065 0.000 1.387 113 I HN 0.157 nan 8.210 nan 0.000 0.478 114 F N 8.606 128.511 119.950 -0.075 0.000 2.655 114 F HA 0.287 4.815 4.527 0.000 0.000 0.324 114 F C -2.676 173.285 175.800 0.269 0.000 1.081 114 F CA -1.040 57.020 58.000 0.100 0.000 1.088 114 F CB 1.706 40.789 39.000 0.138 0.000 1.327 114 F HN 0.219 nan 8.300 nan 0.000 0.522 115 P HA 0.221 nan 4.420 nan 0.000 0.274 115 P C -2.688 174.346 177.300 -0.444 0.000 1.256 115 P CA -1.368 61.307 63.100 -0.709 0.000 0.795 115 P CB 0.428 31.776 31.700 -0.586 0.000 1.038 116 P HA 0.077 nan 4.420 nan 0.000 0.231 116 P C -0.617 176.096 177.300 -0.979 0.000 1.756 116 P CA 0.297 62.649 63.100 -1.248 0.000 0.990 116 P CB -0.431 30.144 31.700 -1.876 0.000 1.973 117 V N 3.880 123.441 119.914 -0.588 0.000 2.501 117 V HA 0.374 4.494 4.120 0.000 0.000 0.277 117 V C -0.052 175.739 176.094 -0.505 0.000 1.004 117 V CA -0.449 61.513 62.300 -0.564 0.000 0.862 117 V CB 1.963 33.224 31.823 -0.937 0.000 1.035 117 V HN 0.261 nan 8.190 nan 0.000 0.448 118 I N 3.316 123.816 120.570 -0.117 0.000 2.969 118 I HA 0.638 4.808 4.170 0.000 0.000 0.307 118 I C -1.243 174.815 176.117 -0.097 0.000 1.149 118 I CA -0.643 60.630 61.300 -0.046 0.000 1.008 118 I CB 2.866 40.936 38.000 0.116 0.000 1.232 118 I HN 0.446 nan 8.210 nan 0.000 0.435 119 N N 6.998 125.626 118.700 -0.120 0.000 2.407 119 N HA 0.554 5.294 4.740 0.000 0.000 0.277 119 N C -1.337 174.085 175.510 -0.145 0.000 0.995 119 N CA -0.230 52.748 53.050 -0.120 0.000 0.903 119 N CB 2.119 40.548 38.487 -0.097 0.000 1.218 119 N HN 0.385 nan 8.380 nan 0.000 0.487 120 I N 1.158 121.612 120.570 -0.192 0.000 2.410 120 I HA 0.334 4.504 4.170 0.000 0.000 0.286 120 I C -0.112 175.824 176.117 -0.300 0.000 1.009 120 I CA -0.758 60.374 61.300 -0.281 0.000 1.111 120 I CB 1.788 39.559 38.000 -0.381 0.000 1.262 120 I HN 0.326 nan 8.210 nan 0.000 0.443 121 T N 0.287 114.680 114.554 -0.270 0.000 2.848 121 T HA 0.466 4.816 4.350 0.000 0.000 0.285 121 T C -1.014 173.596 174.700 -0.151 0.000 0.995 121 T CA -0.671 61.322 62.100 -0.179 0.000 0.970 121 T CB 1.059 69.894 68.868 -0.055 0.000 0.976 121 T HN 0.421 nan 8.240 nan 0.000 0.441 122 W N 2.433 123.723 121.300 -0.018 0.000 2.287 122 W HA 0.574 5.234 4.660 0.000 0.000 0.313 122 W C -0.277 176.271 176.519 0.048 0.000 1.267 122 W CA -1.109 56.230 57.345 -0.009 0.000 1.201 122 W CB 0.864 30.302 29.460 -0.036 0.000 1.196 122 W HN 0.443 nan 8.180 nan 0.000 0.536 123 L N 4.700 126.174 121.223 0.418 0.000 2.342 123 L HA 0.443 4.784 4.340 0.000 0.000 0.276 123 L C 0.064 177.117 176.870 0.305 0.000 0.997 123 L CA -0.967 54.044 54.840 0.284 0.000 0.838 123 L CB 1.475 43.657 42.059 0.205 0.000 1.224 123 L HN 0.389 nan 8.230 nan 0.000 0.416 124 R N 5.144 125.782 120.500 0.231 0.000 2.391 124 R HA 0.244 4.584 4.340 0.000 0.000 0.310 124 R C -0.216 176.085 176.300 0.002 0.000 1.174 124 R CA -0.106 56.052 56.100 0.097 0.000 1.118 124 R CB -0.005 30.376 30.300 0.134 0.000 1.134 124 R HN 0.776 nan 8.270 nan 0.000 0.524 125 N N 2.580 121.269 118.700 -0.018 0.000 2.754 125 N HA -0.184 4.557 4.740 0.000 0.000 0.248 125 N C -1.182 174.348 175.510 0.033 0.000 1.093 125 N CA 1.142 54.189 53.050 -0.005 0.000 0.699 125 N CB -1.041 37.421 38.487 -0.043 0.000 1.016 125 N HN 0.716 nan 8.380 nan 0.000 0.552 126 S N -1.221 114.520 115.700 0.068 0.000 3.886 126 S HA -0.175 4.295 4.470 0.000 0.000 0.398 126 S C 0.296 174.934 174.600 0.063 0.000 0.931 126 S CA 0.896 59.137 58.200 0.069 0.000 1.217 126 S CB -0.685 62.544 63.200 0.049 0.000 0.874 126 S HN 0.565 nan 8.310 nan 0.000 0.521 127 K N 0.237 120.685 120.400 0.080 0.000 3.209 127 K HA 0.228 4.548 4.320 0.000 0.000 0.202 127 K C -0.043 176.612 176.600 0.091 0.000 1.109 127 K CA -0.353 55.978 56.287 0.074 0.000 0.968 127 K CB 1.034 33.572 32.500 0.063 0.000 0.732 127 K HN 0.353 nan 8.250 nan 0.000 0.450 128 S N 1.340 117.099 115.700 0.098 0.000 3.843 128 S HA -0.161 4.310 4.470 0.000 0.000 0.153 128 S C 0.175 174.841 174.600 0.110 0.000 0.375 128 S CA 0.365 58.626 58.200 0.103 0.000 1.383 128 S CB -0.945 62.298 63.200 0.072 0.000 1.467 128 S HN 0.391 nan 8.310 nan 0.000 0.283 129 V N 2.175 122.178 119.914 0.148 0.000 2.465 129 V HA 0.737 4.857 4.120 0.000 0.000 0.279 129 V C 0.161 176.346 176.094 0.152 0.000 1.045 129 V CA -0.074 62.310 62.300 0.141 0.000 0.938 129 V CB 1.272 33.188 31.823 0.156 0.000 0.986 129 V HN 0.873 nan 8.190 nan 0.000 0.467 130 A N 5.363 128.254 122.820 0.119 0.000 2.457 130 A HA 0.844 5.164 4.320 0.000 0.000 0.283 130 A C -1.152 176.491 177.584 0.099 0.000 1.166 130 A CA -0.066 52.040 52.037 0.115 0.000 0.740 130 A CB 0.609 19.661 19.000 0.087 0.000 1.181 130 A HN 1.437 nan 8.150 nan 0.000 0.446 131 D N 0.073 120.539 120.400 0.111 0.000 2.905 131 D HA 0.387 5.027 4.640 0.000 0.000 0.247 131 D C 0.421 176.780 176.300 0.099 0.000 0.976 131 D CA 0.275 54.332 54.000 0.095 0.000 0.824 131 D CB -0.476 40.370 40.800 0.077 0.000 3.104 131 D HN 1.797 nan 8.370 nan 0.000 0.473 132 G N -0.581 108.277 108.800 0.097 0.000 2.166 132 G HA2 -0.129 3.831 3.960 0.000 0.000 0.260 132 G HA3 -0.129 3.831 3.960 0.000 0.000 0.260 132 G C 0.116 175.092 174.900 0.126 0.000 0.986 132 G CA 0.432 45.585 45.100 0.089 0.000 0.683 132 G HN 1.015 nan 8.290 nan 0.000 0.527 133 V N 0.132 120.149 119.914 0.173 0.000 2.472 133 V HA 0.704 4.824 4.120 0.000 0.000 0.290 133 V C -0.132 176.138 176.094 0.293 0.000 1.037 133 V CA -0.752 61.706 62.300 0.262 0.000 0.908 133 V CB 1.573 33.566 31.823 0.284 0.000 0.985 133 V HN 0.372 nan 8.190 nan 0.000 0.454 134 Y N 3.107 123.540 120.300 0.220 0.000 2.553 134 Y HA 0.702 5.252 4.550 0.000 0.000 0.347 134 Y C -0.437 175.608 175.900 0.241 0.000 1.019 134 Y CA -0.670 57.543 58.100 0.189 0.000 1.032 134 Y CB 2.074 40.618 38.460 0.141 0.000 1.284 134 Y HN 0.697 nan 8.280 nan 0.000 0.466 135 E N 1.690 121.466 120.200 -0.706 0.000 2.367 135 E HA 0.433 4.783 4.350 0.000 0.000 0.273 135 E C -1.366 174.877 176.600 -0.596 0.000 0.903 135 E CA -0.867 55.280 56.400 -0.422 0.000 0.764 135 E CB 2.034 31.523 29.700 -0.352 0.000 1.252 135 E HN 0.743 nan 8.360 nan 0.000 0.446 136 T N -0.518 113.956 114.554 -0.132 0.000 2.936 136 T HA 0.511 4.861 4.350 0.000 0.000 0.282 136 T C 0.218 174.781 174.700 -0.228 0.000 1.003 136 T CA -0.692 61.416 62.100 0.013 0.000 1.005 136 T CB 1.488 70.648 68.868 0.487 0.000 1.097 136 T HN 0.232 nan 8.240 nan 0.000 0.532 137 S N 0.267 115.800 115.700 -0.277 0.000 2.600 137 S HA 0.403 4.873 4.470 0.000 0.000 0.265 137 S C -0.233 174.164 174.600 -0.340 0.000 1.325 137 S CA -0.559 57.416 58.200 -0.374 0.000 1.002 137 S CB -0.267 62.709 63.200 -0.374 0.000 0.921 137 S HN 0.511 nan 8.310 nan 0.000 0.554 138 F N 1.516 121.356 119.950 -0.184 0.000 2.529 138 F HA 0.252 4.779 4.527 0.000 0.000 0.365 138 F C 0.223 175.981 175.800 -0.069 0.000 1.102 138 F CA 0.252 58.233 58.000 -0.032 0.000 1.271 138 F CB 0.097 39.030 39.000 -0.111 0.000 1.120 138 F HN 0.335 nan 8.300 nan 0.000 0.579 139 F N 1.805 121.744 119.950 -0.018 0.000 2.425 139 F HA 0.488 5.015 4.527 0.000 0.000 0.331 139 F C -0.118 175.508 175.800 -0.289 0.000 1.085 139 F CA -1.097 56.722 58.000 -0.301 0.000 1.028 139 F CB 0.955 39.426 39.000 -0.881 0.000 1.177 139 F HN -0.029 nan 8.300 nan 0.000 0.487 140 V N 3.398 123.264 119.914 -0.081 0.000 2.614 140 V HA 0.202 4.322 4.120 0.000 0.000 0.291 140 V C -0.004 176.011 176.094 -0.132 0.000 1.049 140 V CA -0.529 61.615 62.300 -0.259 0.000 1.038 140 V CB 0.525 32.235 31.823 -0.188 0.000 0.980 140 V HN 0.648 nan 8.190 nan 0.000 0.481 141 N N 2.666 121.220 118.700 -0.244 0.000 2.402 141 N HA 0.404 5.145 4.740 0.000 0.000 0.294 141 N C 0.937 176.263 175.510 -0.306 0.000 1.203 141 N CA -0.820 52.151 53.050 -0.131 0.000 0.838 141 N CB 1.799 40.250 38.487 -0.061 0.000 1.306 141 N HN 0.537 nan 8.380 nan 0.000 0.510 142 R N 0.532 120.866 120.500 -0.278 0.000 2.080 142 R HA -0.150 4.190 4.340 0.000 0.000 0.236 142 R C -0.052 175.844 176.300 -0.674 0.000 1.137 142 R CA 2.071 57.930 56.100 -0.402 0.000 0.943 142 R CB -0.282 29.870 30.300 -0.246 0.000 0.846 142 R HN 0.630 nan 8.270 nan 0.000 0.431 143 D N -0.935 119.202 120.400 -0.438 0.000 2.346 143 D HA -0.090 4.550 4.640 0.000 0.000 0.248 143 D C -0.334 175.787 176.300 -0.299 0.000 1.173 143 D CA 0.051 53.835 54.000 -0.361 0.000 0.878 143 D CB -0.669 40.020 40.800 -0.185 0.000 0.919 143 D HN 0.487 nan 8.370 nan 0.000 0.513 144 Y N -1.091 119.073 120.300 -0.227 0.000 4.409 144 Y HA -0.347 4.204 4.550 0.000 0.000 0.228 144 Y C 1.043 176.723 175.900 -0.366 0.000 1.108 144 Y CA 0.491 58.413 58.100 -0.297 0.000 1.955 144 Y CB -2.467 35.875 38.460 -0.197 0.000 1.615 144 Y HN 0.324 nan 8.280 nan 0.000 0.665 145 S N -0.838 114.721 115.700 -0.235 0.000 2.647 145 S HA 0.888 5.358 4.470 0.000 0.000 0.284 145 S C -0.370 174.196 174.600 -0.055 0.000 1.134 145 S CA -0.539 57.661 58.200 -0.000 0.000 1.027 145 S CB 1.724 64.914 63.200 -0.017 0.000 1.180 145 S HN 0.136 nan 8.310 nan 0.000 0.521 146 F N -0.430 119.604 119.950 0.141 0.000 2.706 146 F HA 0.599 5.127 4.527 0.000 0.000 0.328 146 F C 0.030 175.917 175.800 0.144 0.000 1.123 146 F CA -0.619 57.458 58.000 0.129 0.000 0.978 146 F CB 1.589 40.699 39.000 0.184 0.000 1.404 146 F HN 0.890 nan 8.300 nan 0.000 0.497 147 H N -0.199 119.101 119.070 0.383 0.000 3.029 147 H HA 0.510 5.066 4.556 0.000 0.000 0.358 147 H C -1.917 173.523 175.328 0.187 0.000 1.129 147 H CA -0.951 55.156 56.048 0.098 0.000 1.230 147 H CB 2.470 32.163 29.762 -0.115 0.000 1.827 147 H HN 0.680 nan 8.280 nan 0.000 0.530 148 K N 2.954 123.390 120.400 0.060 0.000 2.395 148 K HA 0.536 4.856 4.320 0.000 0.000 0.245 148 K C -1.397 175.172 176.600 -0.051 0.000 1.017 148 K CA -0.868 55.407 56.287 -0.022 0.000 0.852 148 K CB 2.049 34.286 32.500 -0.439 0.000 1.311 148 K HN 0.451 nan 8.250 nan 0.000 0.452 149 L N 1.162 122.368 121.223 -0.029 0.000 2.370 149 L HA 0.459 4.799 4.340 0.000 0.000 0.266 149 L C -0.478 176.263 176.870 -0.214 0.000 1.002 149 L CA -0.682 54.082 54.840 -0.126 0.000 0.818 149 L CB 1.571 43.576 42.059 -0.090 0.000 1.325 149 L HN 0.744 nan 8.230 nan 0.000 0.418 150 S N 1.243 116.731 115.700 -0.353 0.000 2.542 150 S HA 0.787 5.257 4.470 0.000 0.000 0.293 150 S C -1.604 172.917 174.600 -0.130 0.000 1.089 150 S CA -0.300 57.778 58.200 -0.203 0.000 0.961 150 S CB 1.220 64.186 63.200 -0.391 0.000 1.062 150 S HN 0.345 nan 8.310 nan 0.000 0.483 151 Y N 2.347 122.856 120.300 0.349 0.000 2.425 151 Y HA 0.570 5.120 4.550 0.000 0.000 0.344 151 Y C -0.326 175.772 175.900 0.329 0.000 0.969 151 Y CA -0.817 57.470 58.100 0.312 0.000 1.052 151 Y CB 1.732 40.308 38.460 0.193 0.000 1.215 151 Y HN 0.592 nan 8.280 nan 0.000 0.451 152 L N 3.261 124.487 121.223 0.005 0.000 2.316 152 L HA 0.530 4.871 4.340 0.000 0.000 0.280 152 L C -0.760 175.967 176.870 -0.239 0.000 1.006 152 L CA -0.340 54.189 54.840 -0.519 0.000 0.836 152 L CB 1.066 41.955 42.059 -1.950 0.000 1.221 152 L HN 0.666 nan 8.230 nan 0.000 0.418 153 T N 6.008 120.533 114.554 -0.048 0.000 2.737 153 T HA 0.403 4.754 4.350 0.000 0.000 0.296 153 T C -0.440 174.314 174.700 0.090 0.000 0.922 153 T CA 0.052 62.170 62.100 0.030 0.000 1.079 153 T CB -0.082 68.797 68.868 0.018 0.000 0.892 153 T HN 0.444 nan 8.240 nan 0.000 0.514 154 F N 2.185 122.023 119.950 -0.187 0.000 2.706 154 F HA 0.805 5.332 4.527 0.000 0.000 0.328 154 F C -1.508 174.273 175.800 -0.032 0.000 1.123 154 F CA -2.199 55.733 58.000 -0.112 0.000 0.978 154 F CB 0.923 39.808 39.000 -0.192 0.000 1.404 154 F HN 0.270 nan 8.300 nan 0.000 0.497 155 I N 3.129 123.643 120.570 -0.094 0.000 2.406 155 I HA 0.380 4.550 4.170 0.000 0.000 0.290 155 I C -2.471 173.597 176.117 -0.082 0.000 0.999 155 I CA -2.092 59.085 61.300 -0.204 0.000 1.124 155 I CB 2.351 40.333 38.000 -0.031 0.000 1.289 155 I HN 0.388 nan 8.210 nan 0.000 0.441 156 P HA 0.300 nan 4.420 nan 0.000 0.290 156 P C -1.159 176.209 177.300 0.113 0.000 1.276 156 P CA -0.396 62.778 63.100 0.123 0.000 0.808 156 P CB 1.477 33.217 31.700 0.066 0.000 0.966 157 S N 1.239 117.034 115.700 0.159 0.000 2.614 157 S HA 0.142 4.612 4.470 0.000 0.000 0.275 157 S C 0.055 174.685 174.600 0.050 0.000 1.161 157 S CA -0.687 57.558 58.200 0.076 0.000 0.969 157 S CB 0.997 64.232 63.200 0.059 0.000 1.059 157 S HN 0.580 nan 8.310 nan 0.000 0.482 158 D N 2.015 122.430 120.400 0.025 0.000 2.801 158 D HA -0.075 4.565 4.640 0.000 0.000 0.249 158 D C 0.394 176.684 176.300 -0.016 0.000 1.273 158 D CA 0.288 54.287 54.000 -0.001 0.000 0.953 158 D CB -0.141 40.658 40.800 -0.002 0.000 1.134 158 D HN 0.745 nan 8.370 nan 0.000 0.449 159 D N -0.405 119.982 120.400 -0.022 0.000 3.018 159 D HA -0.097 4.543 4.640 0.000 0.000 0.198 159 D C 0.317 176.582 176.300 -0.058 0.000 1.474 159 D CA -0.172 53.809 54.000 -0.033 0.000 1.429 159 D CB -0.667 40.121 40.800 -0.021 0.000 1.289 159 D HN 0.186 nan 8.370 nan 0.000 0.310 160 D N 1.817 122.172 120.400 -0.076 0.000 2.369 160 D HA 0.373 5.013 4.640 0.000 0.000 0.241 160 D C 0.924 177.090 176.300 -0.224 0.000 1.271 160 D CA -0.301 53.614 54.000 -0.140 0.000 0.942 160 D CB 0.851 41.552 40.800 -0.165 0.000 1.129 160 D HN 0.559 nan 8.370 nan 0.000 0.476 161 I N -5.036 115.354 120.570 -0.300 0.000 3.354 161 I HA 0.646 4.816 4.170 0.000 0.000 0.316 161 I C -1.451 174.398 176.117 -0.448 0.000 1.182 161 I CA -1.329 59.795 61.300 -0.292 0.000 0.942 161 I CB 1.718 39.748 38.000 0.050 0.000 1.299 161 I HN 0.347 nan 8.210 nan 0.000 0.473 162 Y N -0.915 119.410 120.300 0.042 0.000 2.605 162 Y HA 0.681 5.231 4.550 0.000 0.000 0.343 162 Y C -1.015 174.930 175.900 0.075 0.000 1.036 162 Y CA -0.764 57.379 58.100 0.071 0.000 1.065 162 Y CB 1.771 40.265 38.460 0.056 0.000 1.288 162 Y HN 0.427 nan 8.280 nan 0.000 0.481 163 D N 0.656 121.286 120.400 0.383 0.000 2.613 163 D HA 0.107 4.747 4.640 0.000 0.000 0.230 163 D C -1.596 174.885 176.300 0.303 0.000 1.365 163 D CA -0.274 53.914 54.000 0.312 0.000 0.976 163 D CB 1.936 42.909 40.800 0.288 0.000 1.415 163 D HN 0.622 nan 8.370 nan 0.000 0.589 164 c N 4.117 122.859 118.600 0.235 0.000 2.555 164 c HA 0.282 4.852 4.570 0.000 0.000 0.385 164 c C 0.478 174.522 174.090 -0.077 0.000 1.296 164 c CA -0.252 56.047 56.329 -0.048 0.000 1.757 164 c CB -0.788 41.563 42.510 -0.264 0.000 2.445 164 c HN 0.439 nan 8.230 nan 0.000 0.571 165 K N 5.360 125.690 120.400 -0.116 0.000 2.253 165 K HA 0.589 4.910 4.320 0.000 0.000 0.277 165 K C -1.094 175.428 176.600 -0.130 0.000 1.053 165 K CA -0.384 55.858 56.287 -0.076 0.000 0.892 165 K CB 0.770 33.254 32.500 -0.027 0.000 1.102 165 K HN 0.646 nan 8.250 nan 0.000 0.469 166 V N 4.447 124.303 119.914 -0.096 0.000 2.495 166 V HA 0.331 4.451 4.120 0.000 0.000 0.298 166 V C -0.751 175.313 176.094 -0.050 0.000 1.031 166 V CA -0.744 61.496 62.300 -0.101 0.000 0.871 166 V CB 1.703 33.460 31.823 -0.110 0.000 0.988 166 V HN 0.818 nan 8.190 nan 0.000 0.432 167 E N 2.873 123.044 120.200 -0.048 0.000 2.234 167 E HA 0.664 5.014 4.350 0.000 0.000 0.266 167 E C -1.436 175.147 176.600 -0.027 0.000 0.877 167 E CA -0.761 55.626 56.400 -0.022 0.000 0.758 167 E CB 2.613 32.296 29.700 -0.030 0.000 1.170 167 E HN 0.801 nan 8.360 nan 0.000 0.415 168 H N 1.156 120.146 119.070 -0.133 0.000 3.038 168 H HA 0.166 4.722 4.556 0.000 0.000 0.362 168 H C -0.457 174.817 175.328 -0.089 0.000 1.167 168 H CA -0.697 55.206 56.048 -0.241 0.000 1.197 168 H CB 0.725 30.382 29.762 -0.174 0.000 1.840 168 H HN 0.561 nan 8.280 nan 0.000 0.540 169 W N 2.642 123.694 121.300 -0.413 0.000 2.560 169 W HA 0.019 4.679 4.660 0.000 0.000 0.252 169 W C 1.472 177.972 176.519 -0.031 0.000 1.242 169 W CA 1.223 58.444 57.345 -0.206 0.000 1.242 169 W CB -0.990 28.312 29.460 -0.263 0.000 1.136 169 W HN 0.772 nan 8.180 nan 0.000 0.625 170 G N 0.123 109.115 108.800 0.320 0.000 2.939 170 G HA2 0.255 4.215 3.960 0.000 0.000 0.210 170 G HA3 0.255 4.215 3.960 0.000 0.000 0.210 170 G C 0.018 175.034 174.900 0.193 0.000 1.160 170 G CA -0.082 45.212 45.100 0.324 0.000 0.770 170 G HN 0.046 nan 8.290 nan 0.000 0.543 171 L N -1.035 120.288 121.223 0.166 0.000 2.333 171 L HA 0.539 4.879 4.340 0.000 0.000 0.280 171 L C 1.270 178.193 176.870 0.088 0.000 1.004 171 L CA -1.259 53.642 54.840 0.102 0.000 0.820 171 L CB 1.595 43.701 42.059 0.079 0.000 1.247 171 L HN 0.048 nan 8.230 nan 0.000 0.416 172 E N 2.224 122.464 120.200 0.067 0.000 2.114 172 E HA -0.230 4.120 4.350 0.000 0.000 0.199 172 E C -0.321 176.310 176.600 0.052 0.000 1.008 172 E CA 1.937 58.369 56.400 0.055 0.000 0.810 172 E CB -0.504 29.220 29.700 0.041 0.000 0.739 172 E HN 0.917 nan 8.360 nan 0.000 0.456 173 E N -0.149 120.080 120.200 0.047 0.000 2.372 173 E HA 0.491 4.841 4.350 0.000 0.000 0.279 173 E C -2.995 173.627 176.600 0.037 0.000 0.946 173 E CA -2.687 53.738 56.400 0.041 0.000 0.769 173 E CB 1.331 31.050 29.700 0.033 0.000 1.230 173 E HN -0.315 nan 8.360 nan 0.000 0.442 174 P HA -0.149 nan 4.420 nan 0.000 0.261 174 P C -0.723 176.589 177.300 0.019 0.000 1.140 174 P CA 0.252 63.365 63.100 0.020 0.000 0.757 174 P CB 0.341 32.051 31.700 0.017 0.000 0.735 175 V N 5.446 125.365 119.914 0.009 0.000 2.509 175 V HA 0.187 4.307 4.120 0.000 0.000 0.284 175 V C 0.304 176.406 176.094 0.014 0.000 1.047 175 V CA -0.171 62.135 62.300 0.011 0.000 0.952 175 V CB 1.256 33.079 31.823 -0.001 0.000 0.988 175 V HN 0.315 nan 8.190 nan 0.000 0.469 176 L N 5.908 127.153 121.223 0.037 0.000 2.316 176 L HA 0.553 4.893 4.340 0.000 0.000 0.280 176 L C -0.297 176.628 176.870 0.092 0.000 1.006 176 L CA -0.487 54.392 54.840 0.064 0.000 0.836 176 L CB 1.319 43.425 42.059 0.078 0.000 1.221 176 L HN 0.508 nan 8.230 nan 0.000 0.418 177 K N 4.010 124.469 120.400 0.098 0.000 2.281 177 K HA 0.312 4.632 4.320 0.000 0.000 0.272 177 K C -0.878 175.842 176.600 0.201 0.000 1.048 177 K CA -0.252 56.113 56.287 0.131 0.000 0.898 177 K CB 0.173 32.727 32.500 0.090 0.000 1.128 177 K HN 0.565 nan 8.250 nan 0.000 0.460 178 H N 3.697 122.861 119.070 0.158 0.000 2.473 178 H HA 0.325 4.881 4.556 0.000 0.000 0.327 178 H C -1.414 174.075 175.328 0.268 0.000 1.105 178 H CA -0.402 55.761 56.048 0.191 0.000 1.280 178 H CB 0.740 30.569 29.762 0.111 0.000 1.450 178 H HN 0.742 nan 8.280 nan 0.000 0.492 179 W N 5.414 126.305 121.300 -0.681 0.000 3.138 179 W HA 0.396 5.056 4.660 0.000 0.000 0.331 179 W C -1.807 174.470 176.519 -0.402 0.000 1.166 179 W CA -0.555 56.591 57.345 -0.331 0.000 1.212 179 W CB 1.227 30.615 29.460 -0.119 0.000 1.399 179 W HN 0.678 nan 8.180 nan 0.000 0.514 180 E N 6.355 125.731 120.200 -1.374 0.000 2.380 180 E HA 0.242 4.592 4.350 0.000 0.000 0.281 180 E C -2.082 173.827 176.600 -1.153 0.000 0.999 180 E CA -1.547 54.151 56.400 -1.171 0.000 0.800 180 E CB 2.742 32.261 29.700 -0.303 0.000 1.228 180 E HN 0.249 nan 8.360 nan 0.000 0.436 181 P HA -0.046 nan 4.420 nan 0.000 0.223 181 P C -0.172 177.013 177.300 -0.191 0.000 1.151 181 P CA 0.909 63.801 63.100 -0.347 0.000 0.787 181 P CB 0.545 32.176 31.700 -0.115 0.000 0.788 182 E N 0.000 120.088 120.200 -0.187 0.000 2.725 182 E HA 0.000 4.350 4.350 0.000 0.000 0.291 182 E CA 0.000 56.341 56.400 -0.099 0.000 0.976 182 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440