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_C 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 0.000 176.094 176.117 -0.038 0.000 1.063 1 I CA 0.000 61.277 61.300 -0.039 0.000 1.566 1 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 2 E N 1.894 122.072 120.200 -0.036 0.000 2.806 2 E HA 0.132 4.482 4.350 -0.000 0.000 0.304 2 E C -0.027 176.552 176.600 -0.035 0.000 0.741 2 E CA 1.272 57.651 56.400 -0.036 0.000 1.133 2 E CB -0.581 29.103 29.700 -0.027 0.000 0.669 2 E HN 0.842 nan 8.360 nan 0.000 0.466 3 A N 3.839 126.628 122.820 -0.051 0.000 2.560 3 A HA 0.258 4.578 4.320 -0.000 0.000 0.300 3 A C 0.185 177.709 177.584 -0.100 0.000 1.062 3 A CA -0.813 51.192 52.037 -0.053 0.000 0.767 3 A CB 1.045 20.027 19.000 -0.030 0.000 1.288 3 A HN 0.210 nan 8.150 nan 0.000 0.396 4 D N 1.262 121.583 120.400 -0.131 0.000 2.062 4 D HA -0.059 4.580 4.640 -0.000 0.000 0.249 4 D C 0.332 176.420 176.300 -0.355 0.000 1.114 4 D CA 1.478 55.308 54.000 -0.283 0.000 0.990 4 D CB -0.357 40.245 40.800 -0.331 0.000 1.442 4 D HN 0.691 nan 8.370 nan 0.000 0.533 5 H N -0.558 118.492 119.070 -0.033 0.000 2.582 5 H HA 0.385 4.941 4.556 -0.000 0.000 0.345 5 H C -0.355 174.924 175.328 -0.082 0.000 1.104 5 H CA -0.295 55.693 56.048 -0.100 0.000 1.390 5 H CB 1.350 31.141 29.762 0.048 0.000 1.461 5 H HN -0.105 nan 8.280 nan 0.000 0.551 6 V N 2.445 122.293 119.914 -0.111 0.000 2.483 6 V HA 0.529 4.649 4.120 -0.000 0.000 0.297 6 V C -0.089 175.979 176.094 -0.043 0.000 1.027 6 V CA -0.527 61.735 62.300 -0.064 0.000 0.855 6 V CB 1.612 33.370 31.823 -0.108 0.000 0.995 6 V HN 0.913 nan 8.190 nan 0.000 0.424 7 G N 3.961 112.808 108.800 0.078 0.000 2.415 7 G HA2 0.537 4.497 3.960 -0.000 0.000 0.317 7 G HA3 0.537 4.497 3.960 -0.000 0.000 0.317 7 G C -0.253 174.238 174.900 -0.682 0.000 1.152 7 G CA -0.326 44.671 45.100 -0.171 0.000 0.956 7 G HN 0.728 nan 8.290 nan 0.000 0.458 8 T N 2.593 116.760 114.554 -0.645 0.000 2.743 8 T HA 0.505 4.855 4.350 -0.000 0.000 0.292 8 T C -0.922 173.340 174.700 -0.731 0.000 0.972 8 T CA -0.044 61.751 62.100 -0.510 0.000 0.967 8 T CB 0.485 69.207 68.868 -0.244 0.000 0.926 8 T HN 0.408 nan 8.240 nan 0.000 0.459 9 Y N -0.216 119.810 120.300 -0.457 0.000 2.602 9 Y HA 0.590 5.139 4.550 -0.000 0.000 0.342 9 Y C 1.263 176.613 175.900 -0.916 0.000 1.029 9 Y CA -1.249 56.187 58.100 -1.108 0.000 1.080 9 Y CB 1.244 39.142 38.460 -0.938 0.000 1.284 9 Y HN 0.757 nan 8.280 nan 0.000 0.485 10 G N 0.919 109.061 108.800 -1.096 0.000 2.233 10 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.270 10 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.270 10 G C -0.044 174.587 174.900 -0.448 0.000 1.011 10 G CA 0.218 45.081 45.100 -0.394 0.000 0.762 10 G HN 0.574 nan 8.290 nan 0.000 0.511 11 I N 1.430 121.688 120.570 -0.520 0.000 2.769 11 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 11 I C 0.386 176.321 176.117 -0.304 0.000 1.173 11 I CA 0.671 61.789 61.300 -0.303 0.000 1.389 11 I CB 0.180 38.039 38.000 -0.235 0.000 1.404 11 I HN 0.085 nan 8.210 nan 0.000 0.544 12 S N 6.020 121.670 115.700 -0.083 0.000 2.596 12 S HA 0.578 5.048 4.470 -0.000 0.000 0.318 12 S C -0.248 174.426 174.600 0.123 0.000 1.097 12 S CA -0.666 57.577 58.200 0.071 0.000 1.080 12 S CB 1.827 65.145 63.200 0.197 0.000 0.991 12 S HN 0.322 nan 8.310 nan 0.000 0.471 13 V N 3.974 123.973 119.914 0.141 0.000 2.680 13 V HA 0.622 4.741 4.120 -0.000 0.000 0.309 13 V C -1.309 174.891 176.094 0.177 0.000 1.052 13 V CA -0.690 61.688 62.300 0.131 0.000 0.908 13 V CB 1.762 33.616 31.823 0.052 0.000 1.001 13 V HN 0.850 nan 8.190 nan 0.000 0.431 14 Y N 2.525 122.826 120.300 0.001 0.000 2.513 14 Y HA 0.565 5.115 4.550 -0.000 0.000 0.340 14 Y C -0.598 175.279 175.900 -0.038 0.000 1.055 14 Y CA -0.711 57.385 58.100 -0.007 0.000 1.020 14 Y CB 2.275 40.753 38.460 0.030 0.000 1.301 14 Y HN 0.627 nan 8.280 nan 0.000 0.453 15 Q N 2.959 122.298 119.800 -0.768 0.000 2.325 15 Q HA 0.313 4.653 4.340 -0.000 0.000 0.270 15 Q C 0.422 176.086 176.000 -0.560 0.000 1.020 15 Q CA -0.402 55.100 55.803 -0.502 0.000 0.785 15 Q CB 2.257 30.780 28.738 -0.357 0.000 1.259 15 Q HN 0.879 nan 8.270 nan 0.000 0.452 16 S N 3.694 119.233 115.700 -0.268 0.000 2.392 16 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 16 S C -1.271 173.253 174.600 -0.126 0.000 1.041 16 S CA 1.041 59.169 58.200 -0.120 0.000 1.100 16 S CB -0.495 62.681 63.200 -0.040 0.000 1.029 16 S HN 0.613 nan 8.310 nan 0.000 0.424 17 P HA 0.273 nan 4.420 nan 0.000 0.268 17 P C 0.322 177.558 177.300 -0.107 0.000 1.282 17 P CA 0.984 64.022 63.100 -0.104 0.000 0.880 17 P CB 0.079 31.705 31.700 -0.124 0.000 0.971 18 G N 3.642 112.391 108.800 -0.085 0.000 2.205 18 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.180 18 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.180 18 G C 0.237 175.088 174.900 -0.081 0.000 1.004 18 G CA -0.018 45.039 45.100 -0.072 0.000 0.670 18 G HN 0.636 nan 8.290 nan 0.000 0.496 19 D N -0.121 120.215 120.400 -0.107 0.000 2.692 19 D HA -0.205 4.434 4.640 -0.000 0.000 0.233 19 D C 0.332 176.601 176.300 -0.053 0.000 1.172 19 D CA 1.340 55.349 54.000 0.015 0.000 0.636 19 D CB -1.445 39.455 40.800 0.167 0.000 1.028 19 D HN 0.813 nan 8.370 nan 0.000 0.419 20 I N 0.214 120.573 120.570 -0.352 0.000 2.304 20 I HA 0.537 4.707 4.170 -0.000 0.000 0.291 20 I C 1.406 177.424 176.117 -0.166 0.000 1.018 20 I CA -0.073 61.105 61.300 -0.204 0.000 1.260 20 I CB 1.771 39.642 38.000 -0.214 0.000 1.390 20 I HN 0.174 nan 8.210 nan 0.000 0.475 21 G N 4.849 113.706 108.800 0.095 0.000 2.519 21 G HA2 0.664 4.623 3.960 -0.000 0.000 0.307 21 G HA3 0.664 4.623 3.960 -0.000 0.000 0.307 21 G C -1.612 173.377 174.900 0.147 0.000 1.266 21 G CA -0.452 44.782 45.100 0.224 0.000 0.970 21 G HN 0.549 nan 8.290 nan 0.000 0.481 22 Q N 0.001 119.897 119.800 0.160 0.000 2.268 22 Q HA 0.468 4.808 4.340 -0.000 0.000 0.266 22 Q C -2.387 173.735 176.000 0.203 0.000 1.006 22 Q CA -0.866 55.023 55.803 0.143 0.000 0.824 22 Q CB 2.489 31.262 28.738 0.058 0.000 1.306 22 Q HN 0.604 nan 8.270 nan 0.000 0.424 23 Y N 3.131 123.519 120.300 0.146 0.000 2.326 23 Y HA 0.584 5.134 4.550 -0.000 0.000 0.331 23 Y C -1.062 174.937 175.900 0.165 0.000 0.962 23 Y CA -0.044 58.157 58.100 0.168 0.000 1.167 23 Y CB 1.661 40.247 38.460 0.210 0.000 1.148 23 Y HN 0.684 nan 8.280 nan 0.000 0.463 24 T N 2.322 116.686 114.554 -0.317 0.000 2.896 24 T HA 0.642 4.992 4.350 -0.000 0.000 0.297 24 T C -1.604 172.899 174.700 -0.329 0.000 1.108 24 T CA -0.658 61.303 62.100 -0.231 0.000 1.004 24 T CB 1.414 70.173 68.868 -0.181 0.000 1.159 24 T HN 0.277 nan 8.240 nan 0.000 0.499 25 F N 0.831 120.330 119.950 -0.751 0.000 2.493 25 F HA 0.619 5.146 4.527 -0.000 0.000 0.329 25 F C 0.446 176.022 175.800 -0.375 0.000 1.126 25 F CA -0.818 56.821 58.000 -0.601 0.000 0.937 25 F CB 2.132 40.521 39.000 -1.019 0.000 1.146 25 F HN 0.701 nan 8.300 nan 0.000 0.442 26 E N 2.587 122.722 120.200 -0.108 0.000 2.299 26 E HA 0.532 4.882 4.350 -0.000 0.000 0.265 26 E C -1.802 174.881 176.600 0.138 0.000 0.911 26 E CA -0.967 55.455 56.400 0.036 0.000 0.789 26 E CB 3.040 32.763 29.700 0.037 0.000 1.246 26 E HN 0.364 nan 8.360 nan 0.000 0.427 27 F N 1.907 121.885 119.950 0.047 0.000 2.607 27 F HA 0.179 4.705 4.527 -0.000 0.000 0.322 27 F C -0.999 174.860 175.800 0.098 0.000 1.176 27 F CA -0.932 57.099 58.000 0.052 0.000 0.977 27 F CB 1.056 40.145 39.000 0.148 0.000 1.242 27 F HN 0.408 nan 8.300 nan 0.000 0.465 28 D N 4.514 124.692 120.400 -0.370 0.000 2.697 28 D HA -0.177 4.463 4.640 -0.000 0.000 0.235 28 D C 1.290 177.551 176.300 -0.065 0.000 1.167 28 D CA 1.848 55.682 54.000 -0.275 0.000 0.656 28 D CB -0.956 39.627 40.800 -0.361 0.000 1.025 28 D HN 1.294 nan 8.370 nan 0.000 0.419 29 G N -0.256 108.551 108.800 0.011 0.000 2.184 29 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 29 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 29 G C -0.152 174.829 174.900 0.135 0.000 0.975 29 G CA 0.537 45.678 45.100 0.067 0.000 0.642 29 G HN 0.512 nan 8.290 nan 0.000 0.536 30 D N 0.287 120.821 120.400 0.224 0.000 2.362 30 D HA 0.370 5.010 4.640 -0.000 0.000 0.247 30 D C -0.127 176.426 176.300 0.423 0.000 1.050 30 D CA -0.465 53.735 54.000 0.333 0.000 0.839 30 D CB 1.522 42.467 40.800 0.241 0.000 1.283 30 D HN 0.363 nan 8.370 nan 0.000 0.477 31 E N 2.498 122.997 120.200 0.498 0.000 2.217 31 E HA 0.073 4.423 4.350 -0.000 0.000 0.279 31 E C 0.849 177.572 176.600 0.203 0.000 1.068 31 E CA -0.270 56.279 56.400 0.249 0.000 0.882 31 E CB 0.651 30.431 29.700 0.134 0.000 1.039 31 E HN 0.421 nan 8.360 nan 0.000 0.418 32 L N 5.322 126.613 121.223 0.113 0.000 2.109 32 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 32 L C 0.399 177.292 176.870 0.039 0.000 1.086 32 L CA 0.686 55.634 54.840 0.179 0.000 0.760 32 L CB -0.248 41.881 42.059 0.118 0.000 0.910 32 L HN 0.569 nan 8.230 nan 0.000 0.437 33 F N -2.541 117.335 119.950 -0.123 0.000 2.952 33 F HA 0.406 4.933 4.527 -0.000 0.000 0.329 33 F C -1.409 174.327 175.800 -0.108 0.000 1.137 33 F CA -2.252 55.577 58.000 -0.285 0.000 0.889 33 F CB 0.372 38.738 39.000 -1.057 0.000 1.335 33 F HN -0.045 nan 8.300 nan 0.000 0.449 34 Y N -0.329 120.118 120.300 0.245 0.000 2.553 34 Y HA 0.855 5.405 4.550 -0.000 0.000 0.347 34 Y C -1.965 174.119 175.900 0.306 0.000 1.019 34 Y CA -1.895 56.334 58.100 0.214 0.000 1.032 34 Y CB 1.725 40.224 38.460 0.065 0.000 1.284 34 Y HN 0.584 nan 8.280 nan 0.000 0.466 35 V N 3.127 123.328 119.914 0.478 0.000 2.350 35 V HA 0.134 4.254 4.120 -0.000 0.000 0.276 35 V C -0.157 176.141 176.094 0.340 0.000 1.028 35 V CA -0.725 61.739 62.300 0.273 0.000 0.860 35 V CB 1.008 33.005 31.823 0.289 0.000 0.990 35 V HN 0.890 nan 8.190 nan 0.000 0.453 36 D N 3.843 124.373 120.400 0.216 0.000 2.450 36 D HA 0.087 4.726 4.640 -0.000 0.000 0.247 36 D C 0.879 177.286 176.300 0.178 0.000 1.162 36 D CA 0.067 54.230 54.000 0.271 0.000 0.879 36 D CB 1.373 42.285 40.800 0.187 0.000 1.163 36 D HN 0.469 nan 8.370 nan 0.000 0.472 37 L N 3.041 124.369 121.223 0.175 0.000 2.209 37 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 37 L C 1.951 178.876 176.870 0.093 0.000 1.094 37 L CA 0.291 55.208 54.840 0.129 0.000 0.790 37 L CB -0.276 41.868 42.059 0.142 0.000 0.932 37 L HN 0.430 nan 8.230 nan 0.000 0.447 38 D N 0.823 121.279 120.400 0.095 0.000 2.113 38 D HA -0.204 4.436 4.640 -0.000 0.000 0.206 38 D C 2.076 178.412 176.300 0.059 0.000 0.979 38 D CA 1.302 55.345 54.000 0.071 0.000 0.862 38 D CB 0.164 41.006 40.800 0.069 0.000 1.013 38 D HN -0.169 nan 8.370 nan 0.000 0.455 39 K N 0.337 120.778 120.400 0.067 0.000 2.211 39 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 39 K C -0.166 176.457 176.600 0.038 0.000 1.047 39 K CA 0.694 57.012 56.287 0.052 0.000 0.935 39 K CB -0.087 32.449 32.500 0.059 0.000 0.728 39 K HN 0.219 nan 8.250 nan 0.000 0.452 40 K N 0.915 121.343 120.400 0.047 0.000 3.372 40 K HA -0.212 4.108 4.320 -0.000 0.000 0.272 40 K C -1.114 175.494 176.600 0.013 0.000 1.037 40 K CA 1.047 57.352 56.287 0.030 0.000 0.777 40 K CB -1.851 30.657 32.500 0.014 0.000 1.347 40 K HN 0.622 nan 8.250 nan 0.000 0.460 41 E N -1.270 118.940 120.200 0.016 0.000 2.372 41 E HA 0.343 4.693 4.350 -0.000 0.000 0.279 41 E C -1.027 175.540 176.600 -0.054 0.000 0.946 41 E CA -1.130 55.261 56.400 -0.013 0.000 0.769 41 E CB 1.478 31.173 29.700 -0.008 0.000 1.230 41 E HN 0.016 nan 8.360 nan 0.000 0.442 42 T N 1.607 116.110 114.554 -0.084 0.000 2.870 42 T HA 0.284 4.634 4.350 -0.000 0.000 0.300 42 T C -0.337 174.252 174.700 -0.185 0.000 0.989 42 T CA -0.283 61.681 62.100 -0.227 0.000 1.139 42 T CB 0.703 69.365 68.868 -0.343 0.000 0.920 42 T HN 0.306 nan 8.240 nan 0.000 0.537 43 V N 4.345 124.043 119.914 -0.360 0.000 2.407 43 V HA 0.361 4.480 4.120 -0.000 0.000 0.291 43 V C -0.789 175.225 176.094 -0.133 0.000 1.018 43 V CA -1.053 61.072 62.300 -0.291 0.000 0.842 43 V CB 1.067 32.466 31.823 -0.707 0.000 0.996 43 V HN 0.846 nan 8.190 nan 0.000 0.426 44 W N 4.030 125.330 121.300 -0.000 0.000 2.375 44 W HA 0.490 5.150 4.660 0.000 0.000 0.336 44 W C 1.223 177.823 176.519 0.135 0.000 1.160 44 W CA -0.501 56.938 57.345 0.156 0.000 1.266 44 W CB 1.286 30.844 29.460 0.163 0.000 1.195 44 W HN 0.462 nan 8.180 nan 0.000 0.599 45 M N 1.147 120.992 119.600 0.408 0.000 2.394 45 M HA 0.115 4.595 4.480 -0.000 0.000 0.266 45 M C -0.024 176.368 176.300 0.152 0.000 1.098 45 M CA 0.872 56.334 55.300 0.271 0.000 1.149 45 M CB 0.164 32.926 32.600 0.270 0.000 1.369 45 M HN 0.121 nan 8.290 nan 0.000 0.450 46 L N 1.647 122.958 121.223 0.148 0.000 2.283 46 L HA 0.304 4.644 4.340 -0.000 0.000 0.281 46 L C -1.658 175.276 176.870 0.106 0.000 1.033 46 L CA -1.980 52.845 54.840 -0.025 0.000 0.848 46 L CB 0.864 42.631 42.059 -0.487 0.000 1.226 46 L HN -0.025 nan 8.230 nan 0.000 0.429 47 P HA -0.214 nan 4.420 nan 0.000 0.218 47 P C 0.903 178.204 177.300 0.002 0.000 1.148 47 P CA 1.213 64.334 63.100 0.034 0.000 0.822 47 P CB 0.270 31.977 31.700 0.012 0.000 0.784 48 E N -0.424 119.808 120.200 0.054 0.000 2.077 48 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 48 E C 1.953 178.619 176.600 0.109 0.000 0.989 48 E CA 1.048 57.497 56.400 0.082 0.000 0.800 48 E CB -1.344 28.443 29.700 0.144 0.000 0.746 48 E HN 0.153 nan 8.360 nan 0.000 0.452 49 F N 2.171 122.035 119.950 -0.144 0.000 2.126 49 F HA 0.003 4.530 4.527 -0.001 0.000 0.299 49 F C 2.736 178.065 175.800 -0.784 0.000 1.096 49 F CA 1.284 59.122 58.000 -0.269 0.000 1.255 49 F CB -1.202 37.807 39.000 0.015 0.000 0.997 49 F HN 0.187 nan 8.300 nan 0.000 0.479 50 G N -1.053 107.315 108.800 -0.719 0.000 2.450 50 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.220 50 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.220 50 G C 1.531 176.056 174.900 -0.625 0.000 1.130 50 G CA 0.452 44.831 45.100 -1.201 0.000 0.760 50 G HN 0.244 nan 8.290 nan 0.000 0.557 51 Q N -0.416 119.173 119.800 -0.352 0.000 2.435 51 Q HA 0.203 4.543 4.340 -0.000 0.000 0.207 51 Q C 2.326 178.196 176.000 -0.217 0.000 0.956 51 Q CA 0.470 56.139 55.803 -0.224 0.000 0.917 51 Q CB 0.191 28.850 28.738 -0.132 0.000 0.997 51 Q HN 0.526 nan 8.270 nan 0.000 0.497 52 L N -1.554 119.499 121.223 -0.283 0.000 2.672 52 L HA 0.387 4.726 4.340 -0.000 0.000 0.236 52 L C 0.635 177.358 176.870 -0.245 0.000 1.092 52 L CA -0.028 54.671 54.840 -0.235 0.000 0.887 52 L CB 0.462 42.383 42.059 -0.230 0.000 1.168 52 L HN -0.123 nan 8.230 nan 0.000 0.502 53 A N -0.024 122.577 122.820 -0.366 0.000 2.515 53 A HA 0.771 5.090 4.320 -0.000 0.000 0.296 53 A C -0.528 176.964 177.584 -0.154 0.000 1.094 53 A CA -0.240 51.671 52.037 -0.211 0.000 0.718 53 A CB 1.811 20.764 19.000 -0.078 0.000 1.307 53 A HN 0.063 nan 8.150 nan 0.000 0.408 54 S N -0.367 115.416 115.700 0.138 0.000 2.618 54 S HA 0.869 5.339 4.470 -0.000 0.000 0.277 54 S C -1.209 173.551 174.600 0.267 0.000 1.138 54 S CA -0.567 57.763 58.200 0.216 0.000 0.844 54 S CB 1.596 64.817 63.200 0.035 0.000 1.127 54 S HN 1.702 nan 8.310 nan 0.000 0.474 55 F N 1.297 121.209 119.950 -0.064 0.000 2.588 55 F HA 0.458 4.985 4.527 -0.001 0.000 0.314 55 F C -1.266 174.391 175.800 -0.240 0.000 1.134 55 F CA -0.557 57.278 58.000 -0.275 0.000 0.961 55 F CB 1.716 40.251 39.000 -0.775 0.000 1.239 55 F HN 0.765 nan 8.300 nan 0.000 0.448 56 D N 7.702 127.537 120.400 -0.941 0.000 2.346 56 D HA 0.273 4.913 4.640 -0.000 0.000 0.260 56 D C -1.882 174.018 176.300 -0.666 0.000 1.252 56 D CA -2.077 51.535 54.000 -0.647 0.000 0.895 56 D CB 1.706 42.198 40.800 -0.512 0.000 1.097 56 D HN 0.253 nan 8.370 nan 0.000 0.489 57 P HA -0.194 nan 4.420 nan 0.000 0.218 57 P C 1.023 178.264 177.300 -0.098 0.000 1.146 57 P CA 1.233 64.292 63.100 -0.068 0.000 0.813 57 P CB 0.152 31.823 31.700 -0.048 0.000 0.778 58 Q N -0.830 118.876 119.800 -0.156 0.000 2.291 58 Q HA -0.033 4.307 4.340 -0.000 0.000 0.205 58 Q C 2.121 178.036 176.000 -0.142 0.000 0.970 58 Q CA 1.989 57.717 55.803 -0.126 0.000 0.876 58 Q CB -1.944 26.725 28.738 -0.115 0.000 0.935 58 Q HN 0.155 nan 8.270 nan 0.000 0.455 59 G N 0.709 109.382 108.800 -0.212 0.000 2.418 59 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 59 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 59 G C 1.415 176.211 174.900 -0.173 0.000 1.158 59 G CA 0.506 45.520 45.100 -0.143 0.000 0.771 59 G HN 0.547 nan 8.290 nan 0.000 0.545 60 G N 0.864 109.471 108.800 -0.321 0.000 2.404 60 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 60 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 60 G C 1.819 176.498 174.900 -0.368 0.000 1.174 60 G CA 0.677 45.180 45.100 -0.996 0.000 0.780 60 G HN 0.407 nan 8.290 nan 0.000 0.537 61 L N -0.033 121.099 121.223 -0.152 0.000 2.042 61 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 61 L C 2.993 179.834 176.870 -0.047 0.000 1.076 61 L CA 1.660 56.468 54.840 -0.054 0.000 0.749 61 L CB -0.479 41.557 42.059 -0.038 0.000 0.893 61 L HN 0.312 nan 8.230 nan 0.000 0.432 62 Q N 0.139 119.900 119.800 -0.064 0.000 2.135 62 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 62 Q C 1.880 177.882 176.000 0.004 0.000 0.981 62 Q CA 2.012 57.795 55.803 -0.034 0.000 0.856 62 Q CB 0.050 28.766 28.738 -0.036 0.000 0.902 62 Q HN 0.420 nan 8.270 nan 0.000 0.425 63 N N -0.591 118.127 118.700 0.029 0.000 2.376 63 N HA -0.037 4.703 4.740 -0.000 0.000 0.177 63 N C 1.403 176.990 175.510 0.129 0.000 1.024 63 N CA 0.478 53.609 53.050 0.135 0.000 0.893 63 N CB 0.152 38.836 38.487 0.328 0.000 0.980 63 N HN 0.204 nan 8.380 nan 0.000 0.439 64 I N 0.871 121.500 120.570 0.098 0.000 2.226 64 I HA -0.160 4.009 4.170 -0.000 0.000 0.245 64 I C 2.194 178.259 176.117 -0.087 0.000 1.100 64 I CA 0.832 62.162 61.300 0.049 0.000 1.374 64 I CB -1.575 36.458 38.000 0.055 0.000 1.057 64 I HN 0.090 nan 8.210 nan 0.000 0.413 65 A N 0.786 123.567 122.820 -0.065 0.000 1.883 65 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 65 A C 2.545 180.105 177.584 -0.041 0.000 1.186 65 A CA 2.240 54.227 52.037 -0.084 0.000 0.624 65 A CB -1.011 17.956 19.000 -0.055 0.000 0.822 65 A HN 0.251 nan 8.150 nan 0.000 0.444 66 V N -0.255 119.663 119.914 0.008 0.000 2.237 66 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 66 V C 2.561 178.699 176.094 0.074 0.000 1.046 66 V CA 2.062 64.398 62.300 0.060 0.000 1.007 66 V CB -1.200 30.667 31.823 0.073 0.000 0.638 66 V HN 0.373 nan 8.190 nan 0.000 0.445 67 V N 0.264 120.210 119.914 0.053 0.000 2.324 67 V HA -0.369 3.751 4.120 -0.000 0.000 0.250 67 V C 2.433 178.529 176.094 0.003 0.000 1.060 67 V CA 2.613 64.949 62.300 0.062 0.000 1.042 67 V CB -0.883 31.005 31.823 0.109 0.000 0.650 67 V HN 0.601 nan 8.190 nan 0.000 0.450 68 K N -0.424 119.852 120.400 -0.206 0.000 2.032 68 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 68 K C 2.267 178.829 176.600 -0.063 0.000 1.048 68 K CA 2.099 58.127 56.287 -0.432 0.000 0.927 68 K CB -0.348 31.716 32.500 -0.727 0.000 0.712 68 K HN 0.630 nan 8.250 nan 0.000 0.441 69 H N 0.750 119.761 119.070 -0.097 0.000 2.253 69 H HA -0.107 4.449 4.556 -0.000 0.000 0.296 69 H C 1.657 176.986 175.328 0.002 0.000 1.067 69 H CA 2.630 58.657 56.048 -0.034 0.000 1.245 69 H CB -0.603 29.143 29.762 -0.028 0.000 1.364 69 H HN 0.320 nan 8.280 nan 0.000 0.494 70 N N -0.116 118.569 118.700 -0.025 0.000 2.144 70 N HA -0.192 4.548 4.740 -0.000 0.000 0.195 70 N C 1.833 177.311 175.510 -0.054 0.000 1.006 70 N CA 1.382 54.396 53.050 -0.060 0.000 0.880 70 N CB -0.482 38.023 38.487 0.031 0.000 1.018 70 N HN 0.312 nan 8.380 nan 0.000 0.443 71 L N 0.476 121.705 121.223 0.009 0.000 1.961 71 L HA 0.015 4.354 4.340 -0.000 0.000 0.210 71 L C 2.199 179.069 176.870 -0.000 0.000 1.072 71 L CA 2.173 57.041 54.840 0.046 0.000 0.749 71 L CB -1.386 40.767 42.059 0.156 0.000 0.889 71 L HN 0.218 nan 8.230 nan 0.000 0.432 72 G N -0.629 108.163 108.800 -0.013 0.000 2.574 72 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 72 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 72 G C 1.539 176.397 174.900 -0.071 0.000 1.173 72 G CA 1.841 46.920 45.100 -0.035 0.000 0.772 72 G HN 0.386 nan 8.290 nan 0.000 0.585 73 V N 1.115 120.943 119.914 -0.144 0.000 2.214 73 V HA -0.199 3.920 4.120 -0.000 0.000 0.247 73 V C 2.839 178.895 176.094 -0.063 0.000 1.051 73 V CA 1.712 63.935 62.300 -0.127 0.000 1.003 73 V CB -0.750 30.965 31.823 -0.182 0.000 0.635 73 V HN 0.264 nan 8.190 nan 0.000 0.447 74 L N 0.030 121.225 121.223 -0.048 0.000 2.089 74 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 74 L C 2.574 179.436 176.870 -0.014 0.000 1.079 74 L CA 2.751 57.577 54.840 -0.023 0.000 0.758 74 L CB -1.918 40.134 42.059 -0.011 0.000 0.891 74 L HN 0.537 nan 8.230 nan 0.000 0.433 75 T N 0.048 114.594 114.554 -0.013 0.000 2.555 75 T HA -0.249 4.101 4.350 -0.000 0.000 0.264 75 T C 1.839 176.532 174.700 -0.012 0.000 1.083 75 T CA 1.781 63.877 62.100 -0.007 0.000 1.179 75 T CB -0.167 68.699 68.868 -0.004 0.000 0.863 75 T HN 0.364 nan 8.240 nan 0.000 0.412 76 K N 1.020 121.409 120.400 -0.019 0.000 1.980 76 K HA -0.164 4.156 4.320 -0.000 0.000 0.223 76 K C 2.369 178.961 176.600 -0.014 0.000 1.052 76 K CA 1.524 57.801 56.287 -0.017 0.000 0.974 76 K CB -0.394 32.092 32.500 -0.024 0.000 0.734 76 K HN 0.146 nan 8.250 nan 0.000 0.447 77 R N 0.931 121.420 120.500 -0.018 0.000 2.429 77 R HA -0.142 4.198 4.340 -0.000 0.000 0.249 77 R C 0.998 177.292 176.300 -0.009 0.000 1.203 77 R CA 1.304 57.396 56.100 -0.014 0.000 1.062 77 R CB -0.131 30.159 30.300 -0.017 0.000 0.849 77 R HN 0.095 nan 8.270 nan 0.000 0.494 78 S N 0.017 115.713 115.700 -0.008 0.000 2.651 78 S HA 0.082 4.552 4.470 -0.000 0.000 0.246 78 S C 0.013 174.611 174.600 -0.003 0.000 1.039 78 S CA -0.295 57.903 58.200 -0.004 0.000 1.013 78 S CB -0.221 62.978 63.200 -0.001 0.000 0.861 78 S HN 0.584 nan 8.310 nan 0.000 0.485 79 N N 1.664 120.361 118.700 -0.005 0.000 2.678 79 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 79 N C -0.638 174.869 175.510 -0.006 0.000 1.119 79 N CA 0.942 53.989 53.050 -0.005 0.000 0.718 79 N CB -1.428 37.056 38.487 -0.004 0.000 1.060 79 N HN 0.392 nan 8.380 nan 0.000 0.552 80 S N -1.222 114.474 115.700 -0.006 0.000 3.711 80 S HA -0.155 4.315 4.470 -0.000 0.000 0.374 80 S C -0.064 174.533 174.600 -0.005 0.000 0.969 80 S CA 1.160 59.356 58.200 -0.007 0.000 1.198 80 S CB -1.651 61.542 63.200 -0.011 0.000 0.903 80 S HN 0.540 nan 8.310 nan 0.000 0.493 81 T N 3.750 118.305 114.554 0.001 0.000 2.737 81 T HA 0.452 4.802 4.350 -0.000 0.000 0.296 81 T C -0.749 173.960 174.700 0.015 0.000 0.922 81 T CA -0.924 61.180 62.100 0.007 0.000 1.079 81 T CB 0.593 69.468 68.868 0.011 0.000 0.892 81 T HN 0.377 nan 8.240 nan 0.000 0.514 82 P HA 0.460 nan 4.420 nan 0.000 0.274 82 P C -0.847 176.487 177.300 0.058 0.000 1.246 82 P CA -0.695 62.415 63.100 0.018 0.000 0.795 82 P CB 0.656 32.353 31.700 -0.005 0.000 1.006 83 A N 1.190 124.065 122.820 0.091 0.000 2.331 83 A HA 0.511 4.831 4.320 -0.000 0.000 0.283 83 A C 0.575 178.283 177.584 0.207 0.000 1.142 83 A CA -0.402 51.756 52.037 0.202 0.000 0.812 83 A CB -0.277 18.898 19.000 0.292 0.000 1.074 83 A HN 0.628 nan 8.150 nan 0.000 0.497 84 T N 1.522 116.212 114.554 0.227 0.000 2.817 84 T HA 0.355 4.705 4.350 -0.000 0.000 0.293 84 T C 0.160 175.032 174.700 0.285 0.000 0.964 84 T CA -0.864 61.349 62.100 0.187 0.000 1.085 84 T CB 0.184 69.119 68.868 0.112 0.000 0.921 84 T HN 0.563 nan 8.240 nan 0.000 0.502 85 N N 2.303 121.149 118.700 0.245 0.000 2.371 85 N HA 0.313 5.053 4.740 -0.000 0.000 0.243 85 N C 0.161 175.825 175.510 0.256 0.000 1.287 85 N CA -0.249 52.986 53.050 0.309 0.000 0.911 85 N CB 0.319 38.976 38.487 0.283 0.000 1.142 85 N HN 0.668 nan 8.380 nan 0.000 0.451 86 E N -0.684 119.673 120.200 0.262 0.000 2.416 86 E HA 0.598 4.947 4.350 -0.000 0.000 0.273 86 E C -1.139 175.483 176.600 0.037 0.000 0.935 86 E CA -0.976 55.502 56.400 0.130 0.000 0.784 86 E CB 2.110 31.884 29.700 0.123 0.000 1.301 86 E HN 0.537 nan 8.360 nan 0.000 0.454 87 A N 2.679 125.498 122.820 -0.002 0.000 2.249 87 A HA 0.538 4.858 4.320 -0.000 0.000 0.314 87 A C -2.197 175.330 177.584 -0.094 0.000 1.290 87 A CA -1.277 50.736 52.037 -0.040 0.000 0.893 87 A CB 0.144 19.141 19.000 -0.005 0.000 1.165 87 A HN 0.202 nan 8.150 nan 0.000 0.530 88 P HA 0.287 nan 4.420 nan 0.000 0.279 88 P C -0.623 176.610 177.300 -0.110 0.000 1.252 88 P CA -0.188 62.808 63.100 -0.173 0.000 0.811 88 P CB 1.048 32.582 31.700 -0.277 0.000 1.035 89 Q N 0.301 120.039 119.800 -0.104 0.000 2.239 89 Q HA 0.781 5.121 4.340 -0.000 0.000 0.193 89 Q C -0.630 175.320 176.000 -0.085 0.000 1.004 89 Q CA -0.982 54.781 55.803 -0.066 0.000 1.040 89 Q CB 0.938 29.654 28.738 -0.036 0.000 1.149 89 Q HN 0.605 nan 8.270 nan 0.000 0.535 90 A N 0.374 123.178 122.820 -0.028 0.000 2.530 90 A HA 0.531 4.851 4.320 -0.000 0.000 0.297 90 A C -1.290 176.347 177.584 0.088 0.000 1.059 90 A CA -0.552 51.476 52.037 -0.015 0.000 0.782 90 A CB 1.530 20.508 19.000 -0.037 0.000 1.301 90 A HN 0.440 nan 8.150 nan 0.000 0.394 91 T N 1.969 116.628 114.554 0.175 0.000 2.881 91 T HA 0.587 4.937 4.350 -0.000 0.000 0.291 91 T C -0.508 174.389 174.700 0.329 0.000 0.990 91 T CA -0.394 61.883 62.100 0.294 0.000 0.976 91 T CB 1.411 70.521 68.868 0.402 0.000 0.970 91 T HN 0.700 nan 8.240 nan 0.000 0.438 92 V N 4.632 124.715 119.914 0.282 0.000 2.732 92 V HA 0.922 5.042 4.120 -0.000 0.000 0.310 92 V C -0.774 175.483 176.094 0.272 0.000 1.053 92 V CA -0.808 61.563 62.300 0.120 0.000 0.957 92 V CB 1.209 33.091 31.823 0.098 0.000 1.018 92 V HN 0.939 nan 8.190 nan 0.000 0.452 93 F N 1.945 121.821 119.950 -0.124 0.000 2.740 93 F HA 0.627 5.154 4.527 -0.000 0.000 0.312 93 F C -3.275 172.400 175.800 -0.208 0.000 1.121 93 F CA -2.049 55.888 58.000 -0.106 0.000 0.977 93 F CB 1.096 40.097 39.000 0.002 0.000 1.265 93 F HN 0.322 nan 8.300 nan 0.000 0.443 94 P HA 0.154 nan 4.420 nan 0.000 0.275 94 P C -0.058 177.320 177.300 0.129 0.000 1.227 94 P CA -0.278 62.795 63.100 -0.044 0.000 0.781 94 P CB 2.334 34.110 31.700 0.127 0.000 0.906 95 K N 2.450 122.898 120.400 0.080 0.000 2.009 95 K HA -0.085 4.234 4.320 -0.000 0.000 0.210 95 K C 0.825 177.509 176.600 0.141 0.000 1.049 95 K CA 1.605 57.975 56.287 0.139 0.000 0.929 95 K CB -0.101 32.462 32.500 0.105 0.000 0.714 95 K HN 0.683 nan 8.250 nan 0.000 0.440 96 S N 0.076 115.847 115.700 0.118 0.000 2.715 96 S HA 0.486 4.956 4.470 -0.000 0.000 0.307 96 S C -2.818 171.858 174.600 0.126 0.000 1.119 96 S CA -1.751 56.511 58.200 0.104 0.000 0.937 96 S CB 1.786 65.028 63.200 0.069 0.000 1.150 96 S HN 0.077 nan 8.310 nan 0.000 0.521 97 P HA 0.079 nan 4.420 nan 0.000 0.265 97 P C -0.416 176.964 177.300 0.133 0.000 1.187 97 P CA -0.148 63.025 63.100 0.123 0.000 0.766 97 P CB 0.214 31.966 31.700 0.085 0.000 0.820 98 V N 4.454 124.477 119.914 0.180 0.000 2.529 98 V HA -0.012 4.108 4.120 -0.000 0.000 0.292 98 V C 0.744 176.897 176.094 0.099 0.000 1.028 98 V CA 0.712 63.125 62.300 0.189 0.000 1.074 98 V CB -0.135 31.841 31.823 0.254 0.000 0.958 98 V HN 0.384 nan 8.190 nan 0.000 0.481 99 L N 6.339 127.595 121.223 0.055 0.000 2.563 99 L HA 0.449 4.788 4.340 -0.000 0.000 0.259 99 L C -0.236 176.626 176.870 -0.013 0.000 1.034 99 L CA -0.006 54.846 54.840 0.019 0.000 0.899 99 L CB 1.374 43.438 42.059 0.009 0.000 1.159 99 L HN 0.512 nan 8.230 nan 0.000 0.456 100 L N 3.756 124.978 121.223 -0.001 0.000 2.714 100 L HA -0.002 4.338 4.340 -0.000 0.000 0.301 100 L C 1.654 178.498 176.870 -0.042 0.000 1.248 100 L CA 1.497 56.326 54.840 -0.018 0.000 0.885 100 L CB -0.297 41.762 42.059 -0.000 0.000 1.143 100 L HN 0.918 nan 8.230 nan 0.000 0.500 101 G N 1.612 110.374 108.800 -0.064 0.000 2.412 101 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.252 101 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.252 101 G C 0.326 175.174 174.900 -0.087 0.000 1.038 101 G CA 0.508 45.569 45.100 -0.066 0.000 0.628 101 G HN 0.617 nan 8.290 nan 0.000 0.531 102 Q N 2.165 121.910 119.800 -0.092 0.000 2.279 102 Q HA 0.559 4.899 4.340 -0.000 0.000 0.256 102 Q C -2.267 173.642 176.000 -0.152 0.000 0.937 102 Q CA -2.103 53.645 55.803 -0.092 0.000 0.933 102 Q CB 0.971 29.674 28.738 -0.059 0.000 1.189 102 Q HN 0.281 nan 8.270 nan 0.000 0.417 103 P HA -0.020 nan 4.420 nan 0.000 0.261 103 P C -0.889 176.309 177.300 -0.169 0.000 1.173 103 P CA 0.337 63.334 63.100 -0.171 0.000 0.760 103 P CB 0.530 32.172 31.700 -0.097 0.000 0.783 104 N N 1.051 119.603 118.700 -0.247 0.000 2.610 104 N HA 0.393 5.132 4.740 -0.000 0.000 0.264 104 N C -1.563 174.053 175.510 0.177 0.000 1.348 104 N CA -0.417 52.595 53.050 -0.064 0.000 0.819 104 N CB 1.834 40.294 38.487 -0.046 0.000 1.521 104 N HN 0.074 nan 8.380 nan 0.000 0.497 105 T N 1.408 116.082 114.554 0.200 0.000 2.786 105 T HA 0.401 4.751 4.350 -0.000 0.000 0.283 105 T C -0.358 174.288 174.700 -0.090 0.000 0.992 105 T CA -0.435 61.733 62.100 0.113 0.000 0.954 105 T CB 1.228 70.141 68.868 0.075 0.000 0.934 105 T HN 0.333 nan 8.240 nan 0.000 0.440 106 L N 4.737 125.662 121.223 -0.497 0.000 2.276 106 L HA 0.566 4.906 4.340 -0.000 0.000 0.286 106 L C -0.805 175.789 176.870 -0.461 0.000 1.061 106 L CA -0.293 54.026 54.840 -0.869 0.000 0.807 106 L CB 0.169 41.198 42.059 -1.717 0.000 1.177 106 L HN 0.610 nan 8.230 nan 0.000 0.429 107 I N 4.805 125.056 120.570 -0.532 0.000 2.377 107 I HA 0.256 4.426 4.170 -0.000 0.000 0.293 107 I C -0.653 175.129 176.117 -0.559 0.000 0.987 107 I CA -0.469 60.474 61.300 -0.594 0.000 1.185 107 I CB 1.541 38.910 38.000 -1.051 0.000 1.341 107 I HN 0.556 nan 8.210 nan 0.000 0.455 108 c N 7.619 126.013 118.600 -0.344 0.000 2.301 108 c HA 0.400 4.970 4.570 -0.000 0.000 0.313 108 c C -0.237 173.722 174.090 -0.218 0.000 1.121 108 c CA -0.667 55.477 56.329 -0.308 0.000 1.507 108 c CB -0.697 41.445 42.510 -0.615 0.000 1.975 108 c HN 0.606 nan 8.230 nan 0.000 0.425 109 F N 6.651 126.501 119.950 -0.166 0.000 2.421 109 F HA 0.599 5.126 4.527 -0.000 0.000 0.358 109 F C -0.226 175.559 175.800 -0.025 0.000 1.115 109 F CA -0.150 57.830 58.000 -0.034 0.000 1.160 109 F CB 0.860 39.969 39.000 0.182 0.000 1.123 109 F HN 0.355 nan 8.300 nan 0.000 0.508 110 V N 5.971 125.480 119.914 -0.676 0.000 2.448 110 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 110 V C -0.596 175.079 176.094 -0.698 0.000 1.025 110 V CA -0.719 61.252 62.300 -0.549 0.000 0.859 110 V CB 1.433 33.080 31.823 -0.293 0.000 0.988 110 V HN 0.686 nan 8.190 nan 0.000 0.431 111 D N 2.966 123.052 120.400 -0.524 0.000 2.423 111 D HA 0.390 5.030 4.640 -0.000 0.000 0.235 111 D C 0.150 176.393 176.300 -0.096 0.000 1.011 111 D CA -0.610 53.220 54.000 -0.283 0.000 0.963 111 D CB 1.558 42.216 40.800 -0.237 0.000 1.349 111 D HN 0.576 nan 8.370 nan 0.000 0.508 112 N N 0.339 119.045 118.700 0.010 0.000 2.756 112 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 112 N C -1.197 174.318 175.510 0.008 0.000 1.062 112 N CA 0.451 53.512 53.050 0.018 0.000 0.696 112 N CB -1.332 37.141 38.487 -0.023 0.000 0.946 112 N HN 0.381 nan 8.380 nan 0.000 0.548 113 I N 0.435 121.056 120.570 0.084 0.000 2.353 113 I HA 0.526 4.696 4.170 -0.000 0.000 0.293 113 I C -0.154 176.113 176.117 0.251 0.000 0.992 113 I CA -0.580 60.731 61.300 0.018 0.000 1.268 113 I CB 0.799 38.857 38.000 0.096 0.000 1.387 113 I HN 0.157 nan 8.210 nan 0.000 0.478 114 F N 8.805 128.753 119.950 -0.003 0.000 2.655 114 F HA 0.318 4.844 4.527 -0.000 0.000 0.324 114 F C -2.712 173.270 175.800 0.303 0.000 1.081 114 F CA -1.125 56.961 58.000 0.143 0.000 1.088 114 F CB 1.694 40.780 39.000 0.144 0.000 1.327 114 F HN 0.215 nan 8.300 nan 0.000 0.522 115 P HA 0.235 nan 4.420 nan 0.000 0.274 115 P C -2.684 174.283 177.300 -0.556 0.000 1.256 115 P CA -1.356 61.215 63.100 -0.883 0.000 0.795 115 P CB 0.523 31.837 31.700 -0.643 0.000 1.038 116 P HA 0.068 nan 4.420 nan 0.000 0.231 116 P C -0.650 176.091 177.300 -0.932 0.000 1.756 116 P CA 0.246 62.522 63.100 -1.374 0.000 0.990 116 P CB -0.488 29.998 31.700 -2.024 0.000 1.973 117 V N 3.751 123.304 119.914 -0.601 0.000 2.501 117 V HA 0.386 4.506 4.120 -0.000 0.000 0.277 117 V C -0.030 175.675 176.094 -0.648 0.000 1.004 117 V CA -0.466 61.479 62.300 -0.590 0.000 0.862 117 V CB 1.903 33.158 31.823 -0.947 0.000 1.035 117 V HN 0.261 nan 8.190 nan 0.000 0.448 118 I N 3.101 123.533 120.570 -0.230 0.000 2.865 118 I HA 0.636 4.805 4.170 -0.000 0.000 0.302 118 I C -1.225 174.788 176.117 -0.173 0.000 1.140 118 I CA -0.631 60.576 61.300 -0.155 0.000 1.021 118 I CB 2.932 40.990 38.000 0.096 0.000 1.233 118 I HN 0.459 nan 8.210 nan 0.000 0.427 119 N N 6.617 125.210 118.700 -0.178 0.000 2.407 119 N HA 0.581 5.321 4.740 -0.000 0.000 0.277 119 N C -1.340 174.065 175.510 -0.174 0.000 0.995 119 N CA -0.208 52.743 53.050 -0.166 0.000 0.903 119 N CB 1.832 40.234 38.487 -0.142 0.000 1.218 119 N HN 0.357 nan 8.380 nan 0.000 0.487 120 I N 1.350 121.789 120.570 -0.218 0.000 2.410 120 I HA 0.344 4.513 4.170 -0.000 0.000 0.286 120 I C -0.197 175.731 176.117 -0.315 0.000 1.009 120 I CA -0.760 60.362 61.300 -0.296 0.000 1.111 120 I CB 1.708 39.475 38.000 -0.389 0.000 1.262 120 I HN 0.370 nan 8.210 nan 0.000 0.443 121 T N 0.428 114.817 114.554 -0.275 0.000 2.861 121 T HA 0.465 4.815 4.350 -0.000 0.000 0.287 121 T C -1.029 173.597 174.700 -0.124 0.000 1.003 121 T CA -0.666 61.330 62.100 -0.174 0.000 0.977 121 T CB 1.096 69.932 68.868 -0.053 0.000 0.996 121 T HN 0.421 nan 8.240 nan 0.000 0.448 122 W N 2.469 123.748 121.300 -0.036 0.000 2.287 122 W HA 0.579 5.239 4.660 -0.000 0.000 0.313 122 W C -0.288 176.253 176.519 0.036 0.000 1.267 122 W CA -1.133 56.194 57.345 -0.031 0.000 1.201 122 W CB 0.922 30.341 29.460 -0.069 0.000 1.196 122 W HN 0.427 nan 8.180 nan 0.000 0.536 123 L N 4.799 126.286 121.223 0.441 0.000 2.342 123 L HA 0.424 4.763 4.340 -0.000 0.000 0.276 123 L C 0.099 177.170 176.870 0.336 0.000 0.997 123 L CA -0.938 54.083 54.840 0.302 0.000 0.838 123 L CB 1.485 43.679 42.059 0.225 0.000 1.224 123 L HN 0.390 nan 8.230 nan 0.000 0.416 124 R N 5.225 125.890 120.500 0.275 0.000 2.391 124 R HA 0.225 4.564 4.340 -0.000 0.000 0.310 124 R C -0.245 176.080 176.300 0.042 0.000 1.174 124 R CA -0.118 56.087 56.100 0.177 0.000 1.118 124 R CB 0.029 30.465 30.300 0.227 0.000 1.134 124 R HN 0.743 nan 8.270 nan 0.000 0.524 125 N N 2.551 121.257 118.700 0.011 0.000 2.754 125 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 125 N C -1.169 174.372 175.510 0.052 0.000 1.093 125 N CA 1.349 54.409 53.050 0.016 0.000 0.699 125 N CB -1.263 37.209 38.487 -0.025 0.000 1.016 125 N HN 0.785 nan 8.380 nan 0.000 0.552 126 S N -1.751 114.001 115.700 0.087 0.000 3.886 126 S HA -0.191 4.279 4.470 -0.000 0.000 0.398 126 S C 0.225 174.870 174.600 0.075 0.000 0.931 126 S CA 0.900 59.149 58.200 0.083 0.000 1.217 126 S CB -1.064 62.172 63.200 0.060 0.000 0.874 126 S HN 0.620 nan 8.310 nan 0.000 0.521 127 K N 0.196 120.652 120.400 0.093 0.000 3.209 127 K HA 0.275 4.594 4.320 -0.000 0.000 0.202 127 K C -0.120 176.539 176.600 0.098 0.000 1.109 127 K CA -0.400 55.937 56.287 0.083 0.000 0.968 127 K CB 1.047 33.591 32.500 0.073 0.000 0.732 127 K HN 0.364 nan 8.250 nan 0.000 0.450 128 S N 1.481 117.243 115.700 0.104 0.000 3.843 128 S HA -0.158 4.311 4.470 -0.000 0.000 0.153 128 S C 0.167 174.833 174.600 0.111 0.000 0.375 128 S CA 0.393 58.658 58.200 0.107 0.000 1.383 128 S CB -0.904 62.340 63.200 0.074 0.000 1.467 128 S HN 0.399 nan 8.310 nan 0.000 0.283 129 V N 2.282 122.284 119.914 0.146 0.000 2.465 129 V HA 0.751 4.871 4.120 -0.000 0.000 0.279 129 V C 0.145 176.325 176.094 0.142 0.000 1.045 129 V CA -0.122 62.258 62.300 0.133 0.000 0.938 129 V CB 1.290 33.197 31.823 0.141 0.000 0.986 129 V HN 0.829 nan 8.190 nan 0.000 0.467 130 A N 5.339 128.224 122.820 0.109 0.000 2.410 130 A HA 0.853 5.173 4.320 -0.000 0.000 0.289 130 A C -1.170 176.468 177.584 0.090 0.000 1.200 130 A CA -0.093 52.007 52.037 0.106 0.000 0.751 130 A CB 0.558 19.606 19.000 0.080 0.000 1.161 130 A HN 1.430 nan 8.150 nan 0.000 0.459 131 D N 0.159 120.618 120.400 0.099 0.000 2.905 131 D HA 0.385 5.024 4.640 -0.000 0.000 0.247 131 D C 0.412 176.762 176.300 0.082 0.000 0.976 131 D CA 0.254 54.304 54.000 0.083 0.000 0.824 131 D CB -0.484 40.355 40.800 0.065 0.000 3.104 131 D HN 1.775 nan 8.370 nan 0.000 0.473 132 G N -0.604 108.244 108.800 0.080 0.000 2.166 132 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.260 132 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.260 132 G C 0.078 175.044 174.900 0.109 0.000 0.986 132 G CA 0.442 45.584 45.100 0.070 0.000 0.683 132 G HN 0.981 nan 8.290 nan 0.000 0.527 133 V N 0.232 120.242 119.914 0.161 0.000 2.427 133 V HA 0.711 4.831 4.120 -0.000 0.000 0.286 133 V C -0.148 176.126 176.094 0.301 0.000 1.034 133 V CA -0.792 61.661 62.300 0.255 0.000 0.893 133 V CB 1.577 33.567 31.823 0.278 0.000 0.982 133 V HN 0.374 nan 8.190 nan 0.000 0.452 134 Y N 3.345 123.768 120.300 0.204 0.000 2.576 134 Y HA 0.708 5.258 4.550 -0.000 0.000 0.346 134 Y C -0.467 175.570 175.900 0.228 0.000 1.018 134 Y CA -0.827 57.382 58.100 0.181 0.000 1.050 134 Y CB 2.055 40.603 38.460 0.146 0.000 1.280 134 Y HN 0.695 nan 8.280 nan 0.000 0.474 135 E N 1.613 121.405 120.200 -0.681 0.000 2.383 135 E HA 0.452 4.801 4.350 -0.000 0.000 0.275 135 E C -1.386 174.736 176.600 -0.797 0.000 0.918 135 E CA -0.847 55.223 56.400 -0.550 0.000 0.764 135 E CB 2.009 31.465 29.700 -0.407 0.000 1.252 135 E HN 0.757 nan 8.360 nan 0.000 0.449 136 T N -0.382 113.944 114.554 -0.380 0.000 2.936 136 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 136 T C 0.202 174.656 174.700 -0.409 0.000 1.003 136 T CA -0.686 61.279 62.100 -0.226 0.000 1.005 136 T CB 1.431 70.424 68.868 0.209 0.000 1.097 136 T HN 0.258 nan 8.240 nan 0.000 0.532 137 S N 0.305 115.741 115.700 -0.440 0.000 2.600 137 S HA 0.403 4.873 4.470 -0.000 0.000 0.265 137 S C -0.249 174.006 174.600 -0.574 0.000 1.325 137 S CA -0.576 57.289 58.200 -0.559 0.000 1.002 137 S CB -0.254 62.653 63.200 -0.488 0.000 0.921 137 S HN 0.519 nan 8.310 nan 0.000 0.554 138 F N 1.247 120.984 119.950 -0.355 0.000 2.529 138 F HA 0.288 4.815 4.527 -0.000 0.000 0.365 138 F C 0.231 175.892 175.800 -0.233 0.000 1.102 138 F CA 0.065 57.934 58.000 -0.217 0.000 1.271 138 F CB -0.026 38.800 39.000 -0.290 0.000 1.120 138 F HN 0.334 nan 8.300 nan 0.000 0.579 139 F N 1.763 121.710 119.950 -0.004 0.000 2.425 139 F HA 0.504 5.031 4.527 -0.000 0.000 0.331 139 F C -0.152 175.549 175.800 -0.164 0.000 1.085 139 F CA -1.015 56.843 58.000 -0.237 0.000 1.028 139 F CB 1.082 39.615 39.000 -0.777 0.000 1.177 139 F HN -0.006 nan 8.300 nan 0.000 0.487 140 V N 2.844 122.797 119.914 0.066 0.000 2.614 140 V HA 0.213 4.333 4.120 -0.000 0.000 0.291 140 V C -0.121 175.957 176.094 -0.027 0.000 1.049 140 V CA -0.549 61.672 62.300 -0.132 0.000 1.038 140 V CB 0.579 32.354 31.823 -0.080 0.000 0.980 140 V HN 0.636 nan 8.190 nan 0.000 0.481 141 N N 2.112 120.717 118.700 -0.157 0.000 2.402 141 N HA 0.427 5.166 4.740 -0.000 0.000 0.294 141 N C 0.886 176.266 175.510 -0.217 0.000 1.203 141 N CA -0.871 52.142 53.050 -0.063 0.000 0.838 141 N CB 1.617 40.095 38.487 -0.015 0.000 1.306 141 N HN 0.582 nan 8.380 nan 0.000 0.510 142 R N 0.422 120.792 120.500 -0.217 0.000 2.080 142 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 142 R C -0.021 175.913 176.300 -0.610 0.000 1.137 142 R CA 1.961 57.857 56.100 -0.339 0.000 0.943 142 R CB -0.264 29.898 30.300 -0.229 0.000 0.846 142 R HN 0.673 nan 8.270 nan 0.000 0.431 143 D N -0.866 119.272 120.400 -0.437 0.000 2.346 143 D HA -0.126 4.514 4.640 -0.000 0.000 0.248 143 D C -0.264 175.801 176.300 -0.392 0.000 1.173 143 D CA 0.078 53.815 54.000 -0.437 0.000 0.878 143 D CB -0.763 39.899 40.800 -0.229 0.000 0.919 143 D HN 0.546 nan 8.370 nan 0.000 0.513 144 Y N -1.166 119.008 120.300 -0.211 0.000 4.604 144 Y HA -0.342 4.208 4.550 -0.000 0.000 0.230 144 Y C 0.965 176.658 175.900 -0.344 0.000 1.066 144 Y CA 0.407 58.337 58.100 -0.283 0.000 1.990 144 Y CB -2.430 35.917 38.460 -0.187 0.000 1.619 144 Y HN 0.287 nan 8.280 nan 0.000 0.649 145 S N -0.786 114.793 115.700 -0.202 0.000 2.647 145 S HA 0.881 5.350 4.470 -0.000 0.000 0.284 145 S C -0.392 174.099 174.600 -0.182 0.000 1.134 145 S CA -0.624 57.594 58.200 0.030 0.000 1.027 145 S CB 1.644 64.873 63.200 0.048 0.000 1.180 145 S HN 0.143 nan 8.310 nan 0.000 0.521 146 F N -0.338 119.709 119.950 0.162 0.000 2.706 146 F HA 0.600 5.126 4.527 -0.000 0.000 0.328 146 F C 0.023 175.923 175.800 0.167 0.000 1.123 146 F CA -0.627 57.451 58.000 0.131 0.000 0.978 146 F CB 1.582 40.629 39.000 0.079 0.000 1.404 146 F HN 0.871 nan 8.300 nan 0.000 0.497 147 H N -0.151 119.153 119.070 0.390 0.000 3.087 147 H HA 0.477 5.033 4.556 -0.000 0.000 0.348 147 H C -1.943 173.531 175.328 0.243 0.000 1.092 147 H CA -0.958 55.169 56.048 0.133 0.000 1.285 147 H CB 2.255 31.990 29.762 -0.046 0.000 1.875 147 H HN 0.695 nan 8.280 nan 0.000 0.512 148 K N 3.055 123.512 120.400 0.095 0.000 2.352 148 K HA 0.559 4.879 4.320 -0.000 0.000 0.240 148 K C -1.377 175.202 176.600 -0.034 0.000 1.017 148 K CA -0.871 55.424 56.287 0.013 0.000 0.851 148 K CB 1.898 34.224 32.500 -0.289 0.000 1.261 148 K HN 0.423 nan 8.250 nan 0.000 0.451 149 L N 1.264 122.458 121.223 -0.049 0.000 2.401 149 L HA 0.454 4.793 4.340 -0.000 0.000 0.266 149 L C -0.523 176.135 176.870 -0.354 0.000 0.991 149 L CA -0.652 54.075 54.840 -0.188 0.000 0.818 149 L CB 1.508 43.478 42.059 -0.148 0.000 1.321 149 L HN 0.760 nan 8.230 nan 0.000 0.413 150 S N 1.500 116.910 115.700 -0.483 0.000 2.542 150 S HA 0.798 5.268 4.470 -0.000 0.000 0.293 150 S C -1.600 172.846 174.600 -0.258 0.000 1.089 150 S CA -0.294 57.697 58.200 -0.348 0.000 0.961 150 S CB 1.228 64.135 63.200 -0.487 0.000 1.062 150 S HN 0.351 nan 8.310 nan 0.000 0.483 151 Y N 2.268 122.717 120.300 0.248 0.000 2.391 151 Y HA 0.564 5.114 4.550 -0.000 0.000 0.341 151 Y C -0.371 175.737 175.900 0.347 0.000 0.965 151 Y CA -0.784 57.487 58.100 0.285 0.000 1.067 151 Y CB 1.711 40.306 38.460 0.225 0.000 1.199 151 Y HN 0.568 nan 8.280 nan 0.000 0.450 152 L N 3.327 124.621 121.223 0.119 0.000 2.316 152 L HA 0.521 4.861 4.340 -0.000 0.000 0.280 152 L C -0.693 176.012 176.870 -0.274 0.000 1.006 152 L CA -0.364 54.210 54.840 -0.443 0.000 0.836 152 L CB 1.092 42.032 42.059 -1.866 0.000 1.221 152 L HN 0.683 nan 8.230 nan 0.000 0.418 153 T N 5.862 120.375 114.554 -0.068 0.000 2.727 153 T HA 0.397 4.747 4.350 -0.000 0.000 0.295 153 T C -0.423 174.332 174.700 0.092 0.000 0.915 153 T CA 0.011 62.133 62.100 0.035 0.000 1.066 153 T CB -0.044 68.838 68.868 0.023 0.000 0.891 153 T HN 0.424 nan 8.240 nan 0.000 0.516 154 F N 2.043 121.868 119.950 -0.207 0.000 2.726 154 F HA 0.825 5.351 4.527 -0.000 0.000 0.324 154 F C -1.657 174.108 175.800 -0.059 0.000 1.140 154 F CA -2.475 55.434 58.000 -0.151 0.000 0.964 154 F CB 0.770 39.604 39.000 -0.276 0.000 1.399 154 F HN 0.280 nan 8.300 nan 0.000 0.491 155 I N 3.014 123.391 120.570 -0.322 0.000 2.406 155 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 155 I C -2.510 173.378 176.117 -0.381 0.000 0.999 155 I CA -2.043 59.015 61.300 -0.404 0.000 1.124 155 I CB 2.323 40.243 38.000 -0.133 0.000 1.289 155 I HN 0.381 nan 8.210 nan 0.000 0.441 156 P HA 0.324 nan 4.420 nan 0.000 0.285 156 P C -1.162 176.156 177.300 0.029 0.000 1.259 156 P CA -0.434 62.617 63.100 -0.082 0.000 0.794 156 P CB 1.409 33.067 31.700 -0.070 0.000 0.940 157 S N 1.147 116.915 115.700 0.113 0.000 2.614 157 S HA 0.148 4.618 4.470 -0.000 0.000 0.275 157 S C 0.065 174.693 174.600 0.047 0.000 1.161 157 S CA -0.709 57.524 58.200 0.055 0.000 0.969 157 S CB 1.009 64.233 63.200 0.039 0.000 1.059 157 S HN 0.587 nan 8.310 nan 0.000 0.482 158 D N 2.009 122.422 120.400 0.021 0.000 2.801 158 D HA -0.079 4.560 4.640 -0.000 0.000 0.249 158 D C 0.297 176.589 176.300 -0.012 0.000 1.273 158 D CA 0.320 54.320 54.000 -0.000 0.000 0.953 158 D CB -0.126 40.672 40.800 -0.004 0.000 1.134 158 D HN 0.716 nan 8.370 nan 0.000 0.449 159 D N -0.417 119.974 120.400 -0.014 0.000 3.018 159 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 159 D C 0.415 176.690 176.300 -0.043 0.000 1.474 159 D CA -0.103 53.883 54.000 -0.023 0.000 1.429 159 D CB -0.702 40.090 40.800 -0.014 0.000 1.289 159 D HN 0.187 nan 8.370 nan 0.000 0.310 160 D N 1.838 122.202 120.400 -0.060 0.000 2.384 160 D HA 0.367 5.007 4.640 -0.000 0.000 0.244 160 D C 0.967 177.147 176.300 -0.201 0.000 1.251 160 D CA -0.331 53.595 54.000 -0.122 0.000 0.961 160 D CB 0.955 41.666 40.800 -0.148 0.000 1.116 160 D HN 0.567 nan 8.370 nan 0.000 0.484 161 I N -4.816 115.581 120.570 -0.289 0.000 3.354 161 I HA 0.650 4.820 4.170 -0.000 0.000 0.316 161 I C -1.491 174.361 176.117 -0.442 0.000 1.182 161 I CA -1.262 59.871 61.300 -0.279 0.000 0.942 161 I CB 1.788 39.795 38.000 0.012 0.000 1.299 161 I HN 0.341 nan 8.210 nan 0.000 0.473 162 Y N -0.796 119.578 120.300 0.124 0.000 2.634 162 Y HA 0.704 5.254 4.550 -0.000 0.000 0.340 162 Y C -1.030 174.959 175.900 0.150 0.000 1.058 162 Y CA -0.770 57.407 58.100 0.127 0.000 1.081 162 Y CB 1.662 40.155 38.460 0.055 0.000 1.295 162 Y HN 0.445 nan 8.280 nan 0.000 0.487 163 D N 0.563 121.216 120.400 0.420 0.000 2.591 163 D HA 0.101 4.741 4.640 -0.000 0.000 0.222 163 D C -1.596 174.909 176.300 0.342 0.000 1.360 163 D CA -0.309 53.904 54.000 0.354 0.000 0.967 163 D CB 1.703 42.693 40.800 0.318 0.000 1.456 163 D HN 0.650 nan 8.370 nan 0.000 0.588 164 c N 4.538 123.307 118.600 0.280 0.000 2.555 164 c HA 0.358 4.928 4.570 -0.000 0.000 0.385 164 c C 0.404 174.463 174.090 -0.051 0.000 1.296 164 c CA -0.302 56.027 56.329 0.001 0.000 1.757 164 c CB -0.795 41.583 42.510 -0.222 0.000 2.445 164 c HN 0.442 nan 8.230 nan 0.000 0.571 165 K N 5.310 125.654 120.400 -0.094 0.000 2.253 165 K HA 0.611 4.931 4.320 -0.000 0.000 0.277 165 K C -1.122 175.402 176.600 -0.127 0.000 1.053 165 K CA -0.400 55.848 56.287 -0.066 0.000 0.892 165 K CB 0.910 33.399 32.500 -0.018 0.000 1.102 165 K HN 0.658 nan 8.250 nan 0.000 0.469 166 V N 4.493 124.350 119.914 -0.095 0.000 2.495 166 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 166 V C -0.901 175.158 176.094 -0.058 0.000 1.031 166 V CA -0.702 61.535 62.300 -0.104 0.000 0.871 166 V CB 1.847 33.603 31.823 -0.112 0.000 0.988 166 V HN 0.827 nan 8.190 nan 0.000 0.432 167 E N 3.176 123.338 120.200 -0.063 0.000 2.256 167 E HA 0.667 5.017 4.350 -0.000 0.000 0.268 167 E C -1.413 175.155 176.600 -0.053 0.000 0.877 167 E CA -0.775 55.599 56.400 -0.043 0.000 0.757 167 E CB 2.694 32.359 29.700 -0.059 0.000 1.183 167 E HN 0.797 nan 8.360 nan 0.000 0.418 168 H N 1.059 120.037 119.070 -0.154 0.000 3.038 168 H HA 0.156 4.711 4.556 -0.000 0.000 0.362 168 H C -0.419 174.847 175.328 -0.103 0.000 1.167 168 H CA -0.714 55.185 56.048 -0.249 0.000 1.197 168 H CB 0.767 30.425 29.762 -0.173 0.000 1.840 168 H HN 0.574 nan 8.280 nan 0.000 0.540 169 W N 2.636 123.795 121.300 -0.234 0.000 2.560 169 W HA -0.016 4.644 4.660 -0.000 0.000 0.252 169 W C 1.487 178.050 176.519 0.074 0.000 1.242 169 W CA 1.283 58.575 57.345 -0.089 0.000 1.242 169 W CB -0.961 28.398 29.460 -0.167 0.000 1.136 169 W HN 0.777 nan 8.180 nan 0.000 0.625 170 G N 0.182 109.253 108.800 0.451 0.000 2.939 170 G HA2 0.220 4.180 3.960 -0.000 0.000 0.210 170 G HA3 0.220 4.180 3.960 -0.000 0.000 0.210 170 G C 0.072 175.080 174.900 0.180 0.000 1.160 170 G CA -0.014 45.286 45.100 0.333 0.000 0.770 170 G HN 0.024 nan 8.290 nan 0.000 0.543 171 L N -1.096 120.223 121.223 0.161 0.000 2.333 171 L HA 0.556 4.896 4.340 -0.000 0.000 0.280 171 L C 1.180 178.102 176.870 0.087 0.000 1.004 171 L CA -1.553 53.343 54.840 0.093 0.000 0.820 171 L CB 1.529 43.626 42.059 0.064 0.000 1.247 171 L HN 0.060 nan 8.230 nan 0.000 0.416 172 E N 2.196 122.435 120.200 0.066 0.000 2.114 172 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 172 E C -0.355 176.276 176.600 0.052 0.000 1.008 172 E CA 1.940 58.373 56.400 0.056 0.000 0.810 172 E CB -0.502 29.223 29.700 0.041 0.000 0.739 172 E HN 0.923 nan 8.360 nan 0.000 0.456 173 E N -0.302 119.925 120.200 0.045 0.000 2.375 173 E HA 0.480 4.830 4.350 -0.000 0.000 0.280 173 E C -3.015 173.604 176.600 0.032 0.000 0.972 173 E CA -2.685 53.738 56.400 0.038 0.000 0.782 173 E CB 1.344 31.062 29.700 0.031 0.000 1.229 173 E HN -0.317 nan 8.360 nan 0.000 0.439 174 P HA -0.155 nan 4.420 nan 0.000 0.263 174 P C -0.713 176.596 177.300 0.015 0.000 1.145 174 P CA 0.219 63.327 63.100 0.015 0.000 0.755 174 P CB 0.351 32.058 31.700 0.012 0.000 0.746 175 V N 5.510 125.428 119.914 0.006 0.000 2.509 175 V HA 0.213 4.332 4.120 -0.000 0.000 0.284 175 V C 0.238 176.341 176.094 0.015 0.000 1.047 175 V CA -0.234 62.072 62.300 0.010 0.000 0.952 175 V CB 1.290 33.112 31.823 -0.002 0.000 0.988 175 V HN 0.307 nan 8.190 nan 0.000 0.469 176 L N 5.940 127.186 121.223 0.039 0.000 2.316 176 L HA 0.547 4.887 4.340 -0.000 0.000 0.280 176 L C -0.290 176.641 176.870 0.101 0.000 1.006 176 L CA -0.453 54.429 54.840 0.070 0.000 0.836 176 L CB 1.381 43.488 42.059 0.080 0.000 1.221 176 L HN 0.512 nan 8.230 nan 0.000 0.418 177 K N 3.866 124.334 120.400 0.114 0.000 2.281 177 K HA 0.304 4.624 4.320 -0.000 0.000 0.272 177 K C -0.828 175.915 176.600 0.238 0.000 1.048 177 K CA -0.248 56.129 56.287 0.151 0.000 0.898 177 K CB 0.197 32.760 32.500 0.106 0.000 1.128 177 K HN 0.562 nan 8.250 nan 0.000 0.460 178 H N 3.806 122.975 119.070 0.165 0.000 2.502 178 H HA 0.295 4.851 4.556 -0.000 0.000 0.327 178 H C -1.414 174.084 175.328 0.283 0.000 1.099 178 H CA -0.436 55.734 56.048 0.204 0.000 1.323 178 H CB 0.724 30.561 29.762 0.126 0.000 1.450 178 H HN 0.765 nan 8.280 nan 0.000 0.502 179 W N 5.619 126.644 121.300 -0.458 0.000 3.138 179 W HA 0.376 5.035 4.660 -0.000 0.000 0.331 179 W C -1.865 174.451 176.519 -0.337 0.000 1.166 179 W CA -0.554 56.639 57.345 -0.252 0.000 1.212 179 W CB 1.278 30.697 29.460 -0.068 0.000 1.399 179 W HN 0.678 nan 8.180 nan 0.000 0.514 180 E N 6.412 125.856 120.200 -1.260 0.000 2.390 180 E HA 0.248 4.598 4.350 -0.000 0.000 0.280 180 E C -2.115 173.682 176.600 -1.338 0.000 0.992 180 E CA -1.551 54.115 56.400 -1.223 0.000 0.790 180 E CB 2.754 32.181 29.700 -0.455 0.000 1.248 180 E HN 0.254 nan 8.360 nan 0.000 0.447 181 P HA -0.035 nan 4.420 nan 0.000 0.223 181 P C -0.197 176.944 177.300 -0.264 0.000 1.151 181 P CA 0.906 63.730 63.100 -0.459 0.000 0.787 181 P CB 0.563 32.172 31.700 -0.153 0.000 0.788 182 E N 0.000 120.056 120.200 -0.239 0.000 2.725 182 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 182 E CA 0.000 56.322 56.400 -0.131 0.000 0.976 182 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440